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 1zxy_1_B 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 VKSS 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 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 N N 5.179 123.876 118.700 -0.004 0.000 2.485 2 N HA 0.266 5.006 4.740 -0.000 0.000 0.243 2 N C 0.697 176.210 175.510 0.004 0.000 0.987 2 N CA -0.149 52.901 53.050 -0.001 0.000 0.940 2 N CB 1.111 39.599 38.487 0.001 0.000 1.122 2 N HN 0.979 nan 8.380 nan 0.000 0.509 3 I N 4.142 124.715 120.570 0.006 0.000 2.248 3 I HA -0.349 3.821 4.170 -0.000 0.000 0.248 3 I C 0.904 177.031 176.117 0.016 0.000 1.107 3 I CA 1.571 62.879 61.300 0.013 0.000 1.373 3 I CB 0.206 38.215 38.000 0.015 0.000 1.055 3 I HN 0.524 nan 8.210 nan 0.000 0.418 4 N N 0.578 119.285 118.700 0.012 0.000 2.244 4 N HA -0.166 4.574 4.740 -0.000 0.000 0.183 4 N C 1.601 177.119 175.510 0.012 0.000 1.016 4 N CA 1.226 54.284 53.050 0.013 0.000 0.866 4 N CB -0.074 38.418 38.487 0.010 0.000 0.980 4 N HN 0.468 nan 8.380 nan 0.000 0.430 5 E N 0.520 120.726 120.200 0.010 0.000 2.047 5 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 5 E C 1.769 178.377 176.600 0.013 0.000 0.987 5 E CA 0.691 57.097 56.400 0.009 0.000 0.799 5 E CB -0.045 29.659 29.700 0.006 0.000 0.752 5 E HN 0.354 nan 8.360 nan 0.000 0.449 6 I N 0.905 121.484 120.570 0.015 0.000 2.142 6 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 6 I C 2.531 178.665 176.117 0.028 0.000 1.078 6 I CA 0.620 61.933 61.300 0.022 0.000 1.343 6 I CB -0.186 37.829 38.000 0.025 0.000 1.046 6 I HN 0.150 nan 8.210 nan 0.000 0.405 7 L N 1.165 122.404 121.223 0.028 0.000 2.012 7 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 7 L C 2.373 179.257 176.870 0.023 0.000 1.073 7 L CA 1.972 56.830 54.840 0.029 0.000 0.748 7 L CB -0.693 41.382 42.059 0.028 0.000 0.891 7 L HN 0.073 nan 8.230 nan 0.000 0.431 8 K N -0.637 119.774 120.400 0.018 0.000 2.152 8 K HA -0.241 4.079 4.320 -0.000 0.000 0.206 8 K C 2.216 178.825 176.600 0.014 0.000 1.048 8 K CA 1.683 57.978 56.287 0.014 0.000 0.933 8 K CB -0.154 32.353 32.500 0.011 0.000 0.721 8 K HN 0.330 nan 8.250 nan 0.000 0.447 9 K N 1.062 121.471 120.400 0.016 0.000 2.057 9 K HA -0.083 4.237 4.320 -0.000 0.000 0.206 9 K C 1.992 178.602 176.600 0.016 0.000 1.050 9 K CA 0.892 57.188 56.287 0.015 0.000 0.935 9 K CB 0.056 32.566 32.500 0.017 0.000 0.715 9 K HN 0.036 nan 8.250 nan 0.000 0.439 10 L N 0.990 122.225 121.223 0.021 0.000 2.027 10 L HA -0.180 4.160 4.340 -0.000 0.000 0.206 10 L C 2.316 179.194 176.870 0.014 0.000 1.074 10 L CA 0.613 55.465 54.840 0.020 0.000 0.745 10 L CB -0.471 41.604 42.059 0.027 0.000 0.898 10 L HN 0.214 nan 8.230 nan 0.000 0.433 11 I N 0.171 120.750 120.570 0.015 0.000 2.315 11 I HA -0.297 3.873 4.170 -0.000 0.000 0.251 11 I C 1.691 177.814 176.117 0.009 0.000 1.125 11 I CA 1.547 62.854 61.300 0.012 0.000 1.392 11 I CB -1.129 36.878 38.000 0.012 0.000 1.065 11 I HN 0.409 nan 8.210 nan 0.000 0.424 12 N N 1.441 120.146 118.700 0.009 0.000 2.370 12 N HA -0.020 4.720 4.740 -0.000 0.000 0.198 12 N C -0.039 175.475 175.510 0.006 0.000 1.156 12 N CA 0.053 53.107 53.050 0.007 0.000 0.839 12 N CB 0.185 38.676 38.487 0.007 0.000 0.989 12 N HN 0.351 nan 8.380 nan 0.000 0.468 13 K N -0.037 120.367 120.400 0.006 0.000 3.096 13 K HA -0.123 4.197 4.320 -0.000 0.000 0.266 13 K C -0.683 175.921 176.600 0.005 0.000 1.043 13 K CA 0.241 56.531 56.287 0.005 0.000 0.758 13 K CB -1.693 30.808 32.500 0.002 0.000 1.260 13 K HN -0.008 nan 8.250 nan 0.000 0.481 14 S N 0.904 116.609 115.700 0.008 0.000 2.475 14 S HA 0.233 4.703 4.470 -0.000 0.000 0.298 14 S C -0.226 174.381 174.600 0.012 0.000 1.119 14 S CA -0.952 57.253 58.200 0.009 0.000 1.085 14 S CB 1.131 64.337 63.200 0.010 0.000 1.028 14 S HN 0.113 nan 8.310 nan 0.000 0.489 15 D N 2.561 122.968 120.400 0.011 0.000 2.345 15 D HA 0.263 4.903 4.640 -0.000 0.000 0.247 15 D C 0.442 176.755 176.300 0.021 0.000 1.108 15 D CA -0.074 53.935 54.000 0.015 0.000 0.894 15 D CB 0.591 41.398 40.800 0.013 0.000 1.203 15 D HN 0.337 nan 8.370 nan 0.000 0.430 16 L N 1.024 122.266 121.223 0.032 0.000 2.479 16 L HA 0.209 4.549 4.340 -0.000 0.000 0.248 16 L C 1.159 178.047 176.870 0.029 0.000 1.205 16 L CA -0.634 54.227 54.840 0.034 0.000 0.817 16 L CB 0.331 42.423 42.059 0.054 0.000 1.162 16 L HN 0.157 nan 8.230 nan 0.000 0.486 17 E N 0.182 120.395 120.200 0.021 0.000 2.250 17 E HA 0.236 4.586 4.350 -0.000 0.000 0.269 17 E C 1.159 177.768 176.600 0.016 0.000 1.018 17 E CA -0.458 55.951 56.400 0.015 0.000 0.873 17 E CB 1.934 31.638 29.700 0.007 0.000 1.134 17 E HN 0.462 nan 8.360 nan 0.000 0.403 18 I N 1.406 121.983 120.570 0.013 0.000 2.113 18 I HA -0.418 3.752 4.170 -0.000 0.000 0.242 18 I C 1.557 177.670 176.117 -0.008 0.000 1.057 18 I CA 1.630 62.936 61.300 0.010 0.000 1.314 18 I CB -0.345 37.657 38.000 0.003 0.000 1.022 18 I HN 0.436 nan 8.210 nan 0.000 0.408 19 N N 0.405 119.095 118.700 -0.015 0.000 2.188 19 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 19 N C 1.701 177.189 175.510 -0.037 0.000 1.018 19 N CA 0.982 54.015 53.050 -0.029 0.000 0.858 19 N CB -0.123 38.349 38.487 -0.025 0.000 0.989 19 N HN 0.358 nan 8.380 nan 0.000 0.426 20 E N 0.507 120.694 120.200 -0.022 0.000 2.049 20 E HA -0.244 4.106 4.350 -0.000 0.000 0.198 20 E C 2.004 178.576 176.600 -0.046 0.000 1.007 20 E CA 1.329 57.715 56.400 -0.023 0.000 0.809 20 E CB -0.218 29.481 29.700 -0.002 0.000 0.749 20 E HN 0.415 nan 8.360 nan 0.000 0.450 21 A N 1.334 124.137 122.820 -0.028 0.000 1.873 21 A HA -0.322 3.998 4.320 -0.000 0.000 0.218 21 A C 2.093 179.519 177.584 -0.263 0.000 1.193 21 A CA 2.054 54.057 52.037 -0.056 0.000 0.629 21 A CB -0.670 18.377 19.000 0.079 0.000 0.826 21 A HN 0.345 nan 8.150 nan 0.000 0.447 22 E N -0.718 119.379 120.200 -0.173 0.000 2.051 22 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 22 E C 1.896 178.377 176.600 -0.198 0.000 0.991 22 E CA 1.314 57.595 56.400 -0.198 0.000 0.799 22 E CB -0.096 29.543 29.700 -0.101 0.000 0.748 22 E HN 0.531 nan 8.360 nan 0.000 0.449 23 E N 0.576 120.694 120.200 -0.135 0.000 2.110 23 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 23 E C 2.147 178.668 176.600 -0.131 0.000 0.988 23 E CA 0.548 56.884 56.400 -0.106 0.000 0.804 23 E CB -0.363 29.296 29.700 -0.067 0.000 0.745 23 E HN 0.284 nan 8.360 nan 0.000 0.458 24 L N 0.949 122.071 121.223 -0.168 0.000 2.017 24 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 24 L C 2.169 178.885 176.870 -0.255 0.000 1.073 24 L CA 2.308 57.048 54.840 -0.166 0.000 0.745 24 L CB -0.863 41.115 42.059 -0.134 0.000 0.894 24 L HN 0.039 nan 8.230 nan 0.000 0.432 25 A N -0.688 121.797 122.820 -0.557 0.000 1.898 25 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 25 A C 2.305 179.776 177.584 -0.189 0.000 1.181 25 A CA 1.767 53.457 52.037 -0.579 0.000 0.620 25 A CB -0.507 17.823 19.000 -1.116 0.000 0.819 25 A HN 0.524 nan 8.150 nan 0.000 0.442 26 K N -0.213 120.085 120.400 -0.170 0.000 2.032 26 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 26 K C 2.334 178.905 176.600 -0.047 0.000 1.048 26 K CA 1.250 57.490 56.287 -0.078 0.000 0.927 26 K CB -0.381 32.075 32.500 -0.073 0.000 0.712 26 K HN 0.440 nan 8.250 nan 0.000 0.441 27 A N 1.549 124.336 122.820 -0.055 0.000 1.908 27 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 27 A C 2.139 179.719 177.584 -0.007 0.000 1.181 27 A CA 1.409 53.429 52.037 -0.028 0.000 0.627 27 A CB -0.616 18.367 19.000 -0.028 0.000 0.818 27 A HN 0.189 nan 8.150 nan 0.000 0.445 28 I N -0.351 120.224 120.570 0.009 0.000 2.163 28 I HA -0.243 3.927 4.170 -0.000 0.000 0.240 28 I C 2.244 178.383 176.117 0.038 0.000 1.081 28 I CA 1.433 62.765 61.300 0.054 0.000 1.353 28 I CB -0.380 37.708 38.000 0.147 0.000 1.054 28 I HN 0.284 nan 8.210 nan 0.000 0.407 29 I N 0.318 120.914 120.570 0.043 0.000 2.454 29 I HA -0.262 3.908 4.170 -0.000 0.000 0.254 29 I C 2.554 178.666 176.117 -0.008 0.000 1.156 29 I CA 1.239 62.548 61.300 0.015 0.000 1.433 29 I CB -0.426 37.600 38.000 0.044 0.000 1.082 29 I HN 0.161 nan 8.210 nan 0.000 0.432 30 R N 0.651 121.147 120.500 -0.008 0.000 2.189 30 R HA 0.003 4.343 4.340 -0.000 0.000 0.218 30 R C 1.437 177.727 176.300 -0.017 0.000 1.074 30 R CA 0.898 56.988 56.100 -0.015 0.000 0.991 30 R CB -0.022 30.268 30.300 -0.017 0.000 0.883 30 R HN 0.498 nan 8.270 nan 0.000 0.457 31 G N 1.163 109.956 108.800 -0.012 0.000 2.131 31 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.223 31 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.223 31 G C 0.109 175.004 174.900 -0.008 0.000 0.990 31 G CA 0.379 45.471 45.100 -0.012 0.000 0.671 31 G HN 0.587 nan 8.290 nan 0.000 0.521 32 E N -0.685 119.512 120.200 -0.006 0.000 2.423 32 E HA 0.475 4.825 4.350 -0.000 0.000 0.198 32 E C -0.053 176.548 176.600 0.001 0.000 1.038 32 E CA -0.301 56.096 56.400 -0.005 0.000 1.011 32 E CB 1.012 30.707 29.700 -0.009 0.000 1.118 32 E HN 0.300 nan 8.360 nan 0.000 0.451 33 V N 3.168 123.086 119.914 0.007 0.000 2.524 33 V HA 0.265 4.385 4.120 -0.000 0.000 0.297 33 V C -2.189 173.914 176.094 0.016 0.000 1.035 33 V CA -2.025 60.284 62.300 0.014 0.000 0.867 33 V CB 1.774 33.612 31.823 0.026 0.000 1.004 33 V HN 0.225 nan 8.190 nan 0.000 0.426 34 P HA 0.059 nan 4.420 nan 0.000 0.264 34 P C 0.804 178.115 177.300 0.018 0.000 1.179 34 P CA 0.249 63.356 63.100 0.012 0.000 0.763 34 P CB 1.127 32.834 31.700 0.011 0.000 0.806 35 E N 1.543 121.752 120.200 0.015 0.000 2.114 35 E HA -0.198 4.152 4.350 -0.000 0.000 0.199 35 E C 1.921 178.536 176.600 0.024 0.000 1.008 35 E CA 1.292 57.703 56.400 0.018 0.000 0.810 35 E CB -0.339 29.367 29.700 0.012 0.000 0.739 35 E HN 0.503 nan 8.360 nan 0.000 0.456 36 I N 0.876 121.458 120.570 0.020 0.000 2.248 36 I HA -0.303 3.867 4.170 -0.000 0.000 0.248 36 I C 2.322 178.455 176.117 0.027 0.000 1.107 36 I CA 1.157 62.469 61.300 0.021 0.000 1.373 36 I CB -0.181 37.829 38.000 0.016 0.000 1.055 36 I HN 0.110 nan 8.210 nan 0.000 0.418 37 L N -0.815 120.426 121.223 0.029 0.000 2.307 37 L HA -0.051 4.289 4.340 -0.000 0.000 0.211 37 L C 2.364 179.265 176.870 0.052 0.000 1.099 37 L CA 0.235 55.096 54.840 0.036 0.000 0.816 37 L CB -0.111 41.967 42.059 0.031 0.000 0.952 37 L HN 0.025 nan 8.230 nan 0.000 0.455 38 V N -1.092 118.855 119.914 0.056 0.000 2.453 38 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 38 V C 2.645 178.789 176.094 0.084 0.000 1.048 38 V CA 1.911 64.260 62.300 0.082 0.000 1.049 38 V CB 0.047 31.914 31.823 0.074 0.000 0.672 38 V HN 0.466 nan 8.190 nan 0.000 0.457 39 S N 0.168 115.903 115.700 0.059 0.000 2.348 39 S HA -0.206 4.264 4.470 -0.000 0.000 0.221 39 S C 2.178 176.808 174.600 0.050 0.000 1.033 39 S CA 1.822 60.054 58.200 0.052 0.000 1.010 39 S CB -0.368 62.854 63.200 0.037 0.000 0.891 39 S HN 0.599 nan 8.310 nan 0.000 0.442 40 A N 1.424 124.271 122.820 0.044 0.000 1.908 40 A HA -0.012 4.308 4.320 -0.000 0.000 0.218 40 A C 2.212 179.824 177.584 0.045 0.000 1.181 40 A CA 1.629 53.689 52.037 0.039 0.000 0.627 40 A CB -0.865 18.155 19.000 0.033 0.000 0.818 40 A HN 0.639 nan 8.150 nan 0.000 0.445 41 I N -0.313 120.294 120.570 0.062 0.000 2.179 41 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 41 I C 2.417 178.574 176.117 0.067 0.000 1.088 41 I CA 1.154 62.499 61.300 0.075 0.000 1.357 41 I CB -0.321 37.744 38.000 0.109 0.000 1.051 41 I HN 0.325 nan 8.210 nan 0.000 0.409 42 L N -0.184 121.086 121.223 0.078 0.000 2.017 42 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 42 L C 2.633 179.514 176.870 0.018 0.000 1.073 42 L CA 1.151 56.020 54.840 0.049 0.000 0.745 42 L CB -0.758 41.358 42.059 0.094 0.000 0.894 42 L HN 0.089 nan 8.230 nan 0.000 0.432 43 V N 0.341 120.273 119.914 0.030 0.000 2.287 43 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 43 V C 2.781 178.882 176.094 0.010 0.000 1.053 43 V CA 2.012 64.324 62.300 0.020 0.000 1.027 43 V CB -0.941 30.896 31.823 0.023 0.000 0.646 43 V HN 0.505 nan 8.190 nan 0.000 0.447 44 A N -0.654 122.175 122.820 0.015 0.000 1.930 44 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 44 A C 2.142 179.725 177.584 -0.002 0.000 1.175 44 A CA 1.666 53.709 52.037 0.010 0.000 0.627 44 A CB -0.542 18.470 19.000 0.019 0.000 0.815 44 A HN 0.394 nan 8.150 nan 0.000 0.443 45 L N 0.100 121.316 121.223 -0.012 0.000 1.989 45 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 45 L C 2.547 179.383 176.870 -0.056 0.000 1.071 45 L CA 2.483 57.294 54.840 -0.048 0.000 0.749 45 L CB -0.979 41.016 42.059 -0.107 0.000 0.890 45 L HN 0.575 nan 8.230 nan 0.000 0.431 46 R N -1.154 119.317 120.500 -0.048 0.000 2.073 46 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 46 R C 2.259 178.551 176.300 -0.013 0.000 1.134 46 R CA 1.754 57.835 56.100 -0.032 0.000 0.952 46 R CB -0.275 30.017 30.300 -0.014 0.000 0.850 46 R HN 0.316 nan 8.270 nan 0.000 0.433 47 M N 0.465 120.062 119.600 -0.006 0.000 2.279 47 M HA -0.145 4.335 4.480 -0.000 0.000 0.264 47 M C 2.353 178.651 176.300 -0.004 0.000 1.062 47 M CA 1.512 56.812 55.300 -0.001 0.000 1.099 47 M CB -0.129 32.473 32.600 0.003 0.000 1.394 47 M HN 0.187 nan 8.290 nan 0.000 0.426 48 K N 0.345 120.741 120.400 -0.007 0.000 2.116 48 K HA 0.020 4.340 4.320 -0.000 0.000 0.203 48 K C 0.278 176.871 176.600 -0.011 0.000 1.052 48 K CA 1.263 57.546 56.287 -0.007 0.000 0.952 48 K CB 0.280 32.776 32.500 -0.006 0.000 0.729 48 K HN 0.386 nan 8.250 nan 0.000 0.446 49 G N 3.511 112.300 108.800 -0.018 0.000 3.238 49 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.684 49 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.684 49 G C -0.972 173.907 174.900 -0.034 0.000 1.156 49 G CA -0.352 44.737 45.100 -0.019 0.000 1.048 49 G HN 0.325 nan 8.290 nan 0.000 0.462 50 E N 1.327 121.489 120.200 -0.063 0.000 2.502 50 E HA 0.329 4.679 4.350 -0.000 0.000 0.261 50 E C 0.902 177.466 176.600 -0.060 0.000 0.974 50 E CA 0.488 56.832 56.400 -0.092 0.000 0.936 50 E CB 0.925 30.521 29.700 -0.175 0.000 0.926 50 E HN 1.223 nan 8.360 nan 0.000 0.459 51 S N 1.481 117.155 115.700 -0.043 0.000 2.745 51 S HA 0.229 4.699 4.470 -0.000 0.000 0.292 51 S C 0.977 175.570 174.600 -0.012 0.000 1.133 51 S CA -0.678 57.511 58.200 -0.018 0.000 0.998 51 S CB 2.231 65.430 63.200 -0.001 0.000 1.087 51 S HN 0.623 nan 8.310 nan 0.000 0.551 52 K N 0.869 121.273 120.400 0.007 0.000 2.001 52 K HA -0.206 4.114 4.320 -0.000 0.000 0.214 52 K C 1.537 178.155 176.600 0.030 0.000 1.050 52 K CA 2.031 58.331 56.287 0.023 0.000 0.934 52 K CB -0.642 31.881 32.500 0.039 0.000 0.718 52 K HN 0.646 nan 8.250 nan 0.000 0.443 53 N N 1.217 119.936 118.700 0.032 0.000 2.104 53 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 53 N C 1.643 177.191 175.510 0.063 0.000 1.024 53 N CA 1.605 54.679 53.050 0.040 0.000 0.853 53 N CB -0.318 38.189 38.487 0.033 0.000 1.008 53 N HN 0.393 nan 8.380 nan 0.000 0.424 54 E N 0.443 120.682 120.200 0.066 0.000 2.153 54 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 54 E C 1.980 178.679 176.600 0.165 0.000 0.988 54 E CA 0.601 57.081 56.400 0.134 0.000 0.811 54 E CB -0.028 29.701 29.700 0.048 0.000 0.746 54 E HN 0.378 nan 8.360 nan 0.000 0.466 55 I N -0.088 120.506 120.570 0.040 0.000 2.233 55 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 55 I C 2.153 178.324 176.117 0.089 0.000 1.093 55 I CA 0.519 61.829 61.300 0.016 0.000 1.380 55 I CB -0.168 37.813 38.000 -0.031 0.000 1.067 55 I HN -0.001 nan 8.210 nan 0.000 0.413 56 V N 1.271 121.230 119.914 0.074 0.000 2.231 56 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 56 V C 2.648 178.784 176.094 0.071 0.000 1.054 56 V CA 2.422 64.761 62.300 0.066 0.000 1.015 56 V CB -1.655 30.194 31.823 0.044 0.000 0.638 56 V HN 0.585 nan 8.190 nan 0.000 0.444 57 G N -0.996 107.849 108.800 0.075 0.000 2.476 57 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 57 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 57 G C 1.513 176.425 174.900 0.020 0.000 1.164 57 G CA 1.165 46.285 45.100 0.033 0.000 0.768 57 G HN 0.431 nan 8.290 nan 0.000 0.560 58 F N 1.770 121.688 119.950 -0.053 0.000 2.171 58 F HA 0.022 4.549 4.527 -0.000 0.000 0.300 58 F C 3.035 178.820 175.800 -0.025 0.000 1.090 58 F CA 1.070 59.028 58.000 -0.071 0.000 1.293 58 F CB -0.317 38.572 39.000 -0.186 0.000 1.013 58 F HN 0.252 nan 8.300 nan 0.000 0.486 59 A N 0.046 122.962 122.820 0.160 0.000 1.877 59 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 59 A C 2.287 179.916 177.584 0.075 0.000 1.186 59 A CA 1.613 53.719 52.037 0.115 0.000 0.620 59 A CB -0.662 18.400 19.000 0.102 0.000 0.822 59 A HN 0.306 nan 8.150 nan 0.000 0.443 60 R N -0.541 119.982 120.500 0.037 0.000 2.120 60 R HA -0.081 4.259 4.340 -0.000 0.000 0.234 60 R C 2.415 178.719 176.300 0.006 0.000 1.123 60 R CA 1.118 57.221 56.100 0.005 0.000 0.975 60 R CB -0.422 29.868 30.300 -0.017 0.000 0.866 60 R HN 0.537 nan 8.270 nan 0.000 0.446 61 A N 0.874 123.691 122.820 -0.004 0.000 1.873 61 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 61 A C 2.145 179.756 177.584 0.046 0.000 1.186 61 A CA 1.210 53.236 52.037 -0.018 0.000 0.616 61 A CB -0.354 18.587 19.000 -0.098 0.000 0.823 61 A HN 0.172 nan 8.150 nan 0.000 0.442 62 M N -1.188 118.472 119.600 0.100 0.000 2.175 62 M HA -0.146 4.334 4.480 -0.000 0.000 0.264 62 M C 2.417 178.839 176.300 0.203 0.000 1.063 62 M CA 1.392 56.790 55.300 0.164 0.000 1.119 62 M CB -0.300 32.396 32.600 0.160 0.000 1.377 62 M HN 0.375 nan 8.290 nan 0.000 0.415 63 R N -0.002 120.581 120.500 0.138 0.000 2.070 63 R HA -0.177 4.163 4.340 -0.000 0.000 0.233 63 R C 2.155 178.486 176.300 0.053 0.000 1.137 63 R CA 1.721 57.881 56.100 0.099 0.000 0.945 63 R CB -0.493 29.827 30.300 0.034 0.000 0.845 63 R HN 0.434 nan 8.270 nan 0.000 0.430 64 E N 0.909 121.127 120.200 0.029 0.000 2.118 64 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 64 E C 1.670 178.275 176.600 0.009 0.000 0.992 64 E CA 1.052 57.456 56.400 0.006 0.000 0.804 64 E CB 0.041 29.737 29.700 -0.007 0.000 0.741 64 E HN 0.302 nan 8.360 nan 0.000 0.458 65 L N 0.446 121.689 121.223 0.033 0.000 2.554 65 L HA 0.164 4.504 4.340 -0.000 0.000 0.226 65 L C 0.993 177.877 176.870 0.023 0.000 1.137 65 L CA -0.223 54.632 54.840 0.026 0.000 0.863 65 L CB 0.017 42.099 42.059 0.038 0.000 0.985 65 L HN 0.057 nan 8.230 nan 0.000 0.451 66 A N 0.395 123.234 122.820 0.031 0.000 2.304 66 A HA 0.461 4.781 4.320 -0.000 0.000 0.271 66 A C 0.065 177.595 177.584 -0.091 0.000 1.091 66 A CA -0.487 51.511 52.037 -0.066 0.000 0.812 66 A CB 0.266 19.154 19.000 -0.186 0.000 1.056 66 A HN 0.099 nan 8.150 nan 0.000 0.489 67 I N 1.628 122.119 120.570 -0.132 0.000 2.436 67 I HA 0.087 4.257 4.170 -0.000 0.000 0.289 67 I C 0.318 176.467 176.117 0.053 0.000 1.083 67 I CA 0.364 61.610 61.300 -0.089 0.000 1.372 67 I CB 0.411 38.259 38.000 -0.254 0.000 1.408 67 I HN 0.637 nan 8.210 nan 0.000 0.516 68 K N 7.559 127.977 120.400 0.031 0.000 2.211 68 K HA 0.847 5.167 4.320 -0.000 0.000 0.237 68 K C -0.617 176.023 176.600 0.068 0.000 1.002 68 K CA -0.761 55.548 56.287 0.036 0.000 0.885 68 K CB 2.182 34.676 32.500 -0.011 0.000 1.136 68 K HN 0.553 nan 8.250 nan 0.000 0.448 69 I N -2.861 117.726 120.570 0.027 0.000 2.908 69 I HA 0.358 4.528 4.170 -0.000 0.000 0.300 69 I C -1.686 174.425 176.117 -0.011 0.000 1.385 69 I CA -0.919 60.396 61.300 0.026 0.000 1.004 69 I CB 2.382 40.408 38.000 0.043 0.000 1.309 69 I HN 0.501 nan 8.210 nan 0.000 0.449 70 D N 4.483 124.880 120.400 -0.004 0.000 2.233 70 D HA 0.574 5.214 4.640 -0.000 0.000 0.240 70 D C -0.778 175.520 176.300 -0.003 0.000 1.074 70 D CA -0.393 53.602 54.000 -0.009 0.000 0.838 70 D CB 2.260 43.058 40.800 -0.005 0.000 1.124 70 D HN 0.560 nan 8.370 nan 0.000 0.475 71 V N 5.649 125.560 119.914 -0.004 0.000 4.911 71 V HA 0.077 4.197 4.120 -0.000 0.000 0.659 71 V C -1.833 174.277 176.094 0.028 0.000 1.968 71 V CA -0.772 61.536 62.300 0.013 0.000 3.229 71 V CB 1.073 32.901 31.823 0.008 0.000 0.706 71 V HN 0.511 nan 8.190 nan 0.000 0.593 72 P HA -0.157 nan 4.420 nan 0.000 0.223 72 P C 1.154 178.503 177.300 0.083 0.000 1.144 72 P CA 1.498 64.611 63.100 0.021 0.000 0.783 72 P CB 0.131 31.825 31.700 -0.011 0.000 0.771 73 N N 0.522 119.290 118.700 0.114 0.000 2.331 73 N HA -0.049 4.691 4.740 -0.000 0.000 0.180 73 N C 1.042 176.693 175.510 0.235 0.000 1.019 73 N CA 0.408 53.573 53.050 0.193 0.000 0.881 73 N CB -0.937 37.623 38.487 0.122 0.000 0.972 73 N HN 0.064 nan 8.380 nan 0.000 0.435 74 A N 1.304 124.223 122.820 0.165 0.000 2.366 74 A HA 0.463 4.783 4.320 -0.000 0.000 0.250 74 A C 0.206 177.925 177.584 0.225 0.000 1.099 74 A CA -0.360 51.769 52.037 0.153 0.000 0.794 74 A CB 0.209 19.261 19.000 0.087 0.000 1.056 74 A HN 0.358 nan 8.150 nan 0.000 0.499 75 I N -0.868 119.813 120.570 0.185 0.000 2.892 75 I HA 0.548 4.718 4.170 -0.000 0.000 0.306 75 I C -1.368 174.847 176.117 0.163 0.000 1.078 75 I CA -0.635 60.790 61.300 0.209 0.000 1.032 75 I CB 2.172 40.277 38.000 0.175 0.000 1.229 75 I HN 0.780 nan 8.210 nan 0.000 0.435 76 D N 1.667 122.167 120.400 0.167 0.000 2.547 76 D HA 0.465 5.105 4.640 -0.000 0.000 0.231 76 D C -0.321 176.063 176.300 0.140 0.000 1.099 76 D CA -0.160 53.931 54.000 0.153 0.000 0.901 76 D CB 2.244 43.144 40.800 0.166 0.000 1.478 76 D HN 0.556 nan 8.370 nan 0.000 0.471 77 T N -1.048 113.588 114.554 0.137 0.000 3.275 77 T HA 0.574 4.924 4.350 -0.000 0.000 0.298 77 T C 0.507 175.268 174.700 0.103 0.000 0.988 77 T CA -0.155 62.010 62.100 0.108 0.000 0.936 77 T CB 0.035 68.958 68.868 0.092 0.000 1.159 77 T HN 0.463 nan 8.240 nan 0.000 0.519 78 A N 0.737 123.633 122.820 0.126 0.000 2.498 78 A HA 0.687 5.007 4.320 -0.000 0.000 0.239 78 A C 0.831 178.476 177.584 0.101 0.000 1.068 78 A CA 0.124 52.233 52.037 0.119 0.000 0.766 78 A CB -0.137 18.945 19.000 0.136 0.000 1.003 78 A HN 0.708 nan 8.150 nan 0.000 0.497 79 G N -0.368 108.487 108.800 0.093 0.000 2.568 79 G HA2 0.461 4.421 3.960 -0.000 0.000 0.313 79 G HA3 0.461 4.421 3.960 -0.000 0.000 0.313 79 G C 0.920 175.882 174.900 0.103 0.000 1.227 79 G CA 0.369 45.530 45.100 0.101 0.000 0.979 79 G HN 1.127 nan 8.290 nan 0.000 0.486 80 T N -2.225 112.404 114.554 0.126 0.000 2.833 80 T HA 0.321 4.671 4.350 -0.000 0.000 0.269 80 T C 1.572 176.336 174.700 0.106 0.000 1.054 80 T CA 1.400 63.574 62.100 0.124 0.000 1.135 80 T CB -0.707 68.265 68.868 0.172 0.000 0.869 80 T HN 2.416 nan 8.240 nan 0.000 0.466 81 G N 0.088 108.954 108.800 0.110 0.000 2.725 81 G HA2 0.313 4.273 3.960 -0.000 0.000 0.220 81 G HA3 0.313 4.273 3.960 -0.000 0.000 0.220 81 G C 0.727 175.632 174.900 0.009 0.000 1.357 81 G CA 0.170 45.306 45.100 0.060 0.000 0.866 81 G HN 1.730 nan 8.290 nan 0.000 0.548 82 G N -1.562 107.174 108.800 -0.108 0.000 2.194 82 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.236 82 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.236 82 G C 0.929 175.415 174.900 -0.690 0.000 0.987 82 G CA 1.339 46.223 45.100 -0.360 0.000 0.635 82 G HN 2.279 nan 8.290 nan 0.000 0.520 83 D N 0.073 120.278 120.400 -0.325 0.000 2.234 83 D HA 0.322 4.962 4.640 -0.000 0.000 0.205 83 D C 2.028 178.255 176.300 -0.122 0.000 0.962 83 D CA 1.254 55.147 54.000 -0.178 0.000 0.855 83 D CB -0.897 39.979 40.800 0.127 0.000 0.951 83 D HN 1.602 nan 8.370 nan 0.000 0.500 84 G N 0.362 109.100 108.800 -0.103 0.000 2.258 84 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.274 84 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.274 84 G C 0.774 175.660 174.900 -0.024 0.000 1.021 84 G CA 0.716 45.778 45.100 -0.062 0.000 0.798 84 G HN 0.447 nan 8.290 nan 0.000 0.507 85 L N -0.370 120.850 121.223 -0.005 0.000 2.509 85 L HA 0.313 4.653 4.340 -0.000 0.000 0.222 85 L C 2.162 179.029 176.870 -0.005 0.000 1.123 85 L CA 0.678 55.517 54.840 -0.002 0.000 0.856 85 L CB -0.126 41.934 42.059 0.002 0.000 0.985 85 L HN 0.936 nan 8.230 nan 0.000 0.456 86 G N 1.460 110.261 108.800 0.001 0.000 2.225 86 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.264 86 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.264 86 G C 0.443 175.349 174.900 0.010 0.000 1.060 86 G CA 0.417 45.519 45.100 0.003 0.000 0.833 86 G HN 0.412 nan 8.290 nan 0.000 0.498 87 T N -3.040 111.531 114.554 0.029 0.000 2.748 87 T HA 0.521 4.871 4.350 -0.000 0.000 0.304 87 T C 1.173 175.920 174.700 0.078 0.000 1.041 87 T CA -0.015 62.116 62.100 0.052 0.000 1.033 87 T CB 1.969 70.906 68.868 0.115 0.000 0.995 87 T HN 1.398 nan 8.240 nan 0.000 0.536 88 V N 1.274 121.256 119.914 0.114 0.000 3.096 88 V HA 0.112 4.232 4.120 -0.000 0.000 0.306 88 V C 0.666 176.810 176.094 0.084 0.000 1.088 88 V CA -0.385 61.967 62.300 0.087 0.000 1.129 88 V CB 0.037 31.924 31.823 0.106 0.000 1.014 88 V HN 0.987 nan 8.190 nan 0.000 0.486 89 N N 3.584 122.291 118.700 0.012 0.000 3.193 89 N HA 0.103 4.843 4.740 -0.000 0.000 0.312 89 N C 1.042 176.525 175.510 -0.045 0.000 1.261 89 N CA 0.068 53.109 53.050 -0.015 0.000 1.208 89 N CB 0.310 38.766 38.487 -0.050 0.000 1.471 89 N HN 0.588 nan 8.380 nan 0.000 0.548 90 V N -0.364 119.514 119.914 -0.059 0.000 2.231 90 V HA -0.366 3.754 4.120 -0.000 0.000 0.250 90 V C 2.382 178.383 176.094 -0.155 0.000 1.058 90 V CA 2.300 64.478 62.300 -0.203 0.000 1.022 90 V CB -1.110 30.397 31.823 -0.526 0.000 0.640 90 V HN 0.676 nan 8.190 nan 0.000 0.445 91 S N -0.588 115.053 115.700 -0.098 0.000 2.402 91 S HA -0.199 4.271 4.470 -0.000 0.000 0.229 91 S C 1.881 176.486 174.600 0.009 0.000 1.021 91 S CA 1.755 59.933 58.200 -0.037 0.000 0.974 91 S CB -0.863 62.341 63.200 0.007 0.000 0.800 91 S HN 0.605 nan 8.310 nan 0.000 0.484 92 T N 2.569 117.121 114.554 -0.003 0.000 2.708 92 T HA 0.084 4.434 4.350 -0.000 0.000 0.266 92 T C 2.212 176.908 174.700 -0.006 0.000 1.037 92 T CA 1.456 63.555 62.100 -0.001 0.000 1.146 92 T CB -0.810 68.015 68.868 -0.072 0.000 0.865 92 T HN 0.642 nan 8.240 nan 0.000 0.435 93 A N 0.742 123.546 122.820 -0.026 0.000 1.902 93 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 93 A C 2.561 180.200 177.584 0.091 0.000 1.181 93 A CA 2.077 54.135 52.037 0.036 0.000 0.623 93 A CB -1.077 17.906 19.000 -0.028 0.000 0.818 93 A HN 0.443 nan 8.150 nan 0.000 0.443 94 S N -0.419 115.295 115.700 0.023 0.000 2.383 94 S HA -0.082 4.388 4.470 -0.000 0.000 0.229 94 S C 2.170 176.796 174.600 0.043 0.000 1.030 94 S CA 1.555 59.764 58.200 0.016 0.000 1.002 94 S CB -0.483 62.703 63.200 -0.024 0.000 0.829 94 S HN 0.827 nan 8.310 nan 0.000 0.467 95 A N 1.974 124.841 122.820 0.078 0.000 1.940 95 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 95 A C 2.041 179.673 177.584 0.080 0.000 1.176 95 A CA 1.559 53.690 52.037 0.156 0.000 0.631 95 A CB -0.687 18.495 19.000 0.303 0.000 0.814 95 A HN 0.585 nan 8.150 nan 0.000 0.446 96 I N 0.182 120.708 120.570 -0.073 0.000 2.179 96 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 96 I C 2.508 178.528 176.117 -0.161 0.000 1.088 96 I CA 1.229 62.384 61.300 -0.242 0.000 1.357 96 I CB -1.423 36.471 38.000 -0.177 0.000 1.051 96 I HN 0.316 nan 8.210 nan 0.000 0.409 97 L N 0.256 121.406 121.223 -0.122 0.000 2.012 97 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 97 L C 2.731 179.569 176.870 -0.053 0.000 1.073 97 L CA 1.502 56.259 54.840 -0.138 0.000 0.748 97 L CB -0.942 41.049 42.059 -0.113 0.000 0.891 97 L HN 0.240 nan 8.230 nan 0.000 0.431 98 L N 0.357 121.586 121.223 0.010 0.000 2.127 98 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 98 L C 2.857 179.768 176.870 0.068 0.000 1.089 98 L CA 1.596 56.471 54.840 0.059 0.000 0.757 98 L CB -0.626 41.488 42.059 0.092 0.000 0.899 98 L HN 0.441 nan 8.230 nan 0.000 0.434 99 S N -0.554 115.190 115.700 0.072 0.000 2.500 99 S HA -0.118 4.352 4.470 -0.000 0.000 0.239 99 S C 1.829 176.456 174.600 0.045 0.000 0.989 99 S CA 0.535 58.795 58.200 0.100 0.000 0.951 99 S CB -0.301 62.983 63.200 0.140 0.000 0.759 99 S HN 0.234 nan 8.310 nan 0.000 0.523 100 L N 1.629 122.852 121.223 0.001 0.000 2.217 100 L HA 0.134 4.474 4.340 -0.000 0.000 0.211 100 L C 1.933 178.814 176.870 0.017 0.000 1.107 100 L CA 1.204 56.035 54.840 -0.015 0.000 0.783 100 L CB -0.968 41.054 42.059 -0.061 0.000 0.919 100 L HN 0.605 nan 8.230 nan 0.000 0.442 101 V N -4.355 115.586 119.914 0.045 0.000 3.078 101 V HA 0.487 4.607 4.120 -0.000 0.000 0.344 101 V C 0.100 176.224 176.094 0.051 0.000 1.409 101 V CA -0.524 61.814 62.300 0.063 0.000 1.146 101 V CB 0.145 32.043 31.823 0.125 0.000 1.126 101 V HN 0.440 nan 8.190 nan 0.000 0.513 102 N N 1.246 119.978 118.700 0.053 0.000 3.993 102 N HA 0.208 4.948 4.740 -0.000 0.000 0.204 102 N C -3.496 172.061 175.510 0.078 0.000 1.071 102 N CA -0.396 52.683 53.050 0.048 0.000 1.076 102 N CB 2.993 41.494 38.487 0.023 0.000 1.644 102 N HN 0.017 nan 8.380 nan 0.000 0.650 103 P HA 0.059 nan 4.420 nan 0.000 0.265 103 P C -0.643 176.722 177.300 0.108 0.000 1.193 103 P CA -0.072 63.084 63.100 0.094 0.000 0.765 103 P CB 0.753 32.498 31.700 0.075 0.000 0.823 104 V N 2.773 122.761 119.914 0.123 0.000 2.483 104 V HA 0.541 4.661 4.120 -0.000 0.000 0.297 104 V C 0.258 176.322 176.094 -0.050 0.000 1.027 104 V CA -0.702 61.667 62.300 0.115 0.000 0.855 104 V CB 1.709 33.713 31.823 0.303 0.000 0.995 104 V HN 0.682 nan 8.190 nan 0.000 0.424 105 A N 4.139 126.938 122.820 -0.035 0.000 2.508 105 A HA 0.655 4.975 4.320 -0.000 0.000 0.336 105 A C -0.237 177.319 177.584 -0.047 0.000 1.360 105 A CA -0.655 51.315 52.037 -0.112 0.000 0.841 105 A CB 0.381 19.336 19.000 -0.076 0.000 1.136 105 A HN 0.692 nan 8.150 nan 0.000 0.489 106 K N 2.084 122.440 120.400 -0.073 0.000 2.310 106 K HA 0.148 4.468 4.320 -0.000 0.000 0.290 106 K C -0.328 176.379 176.600 0.179 0.000 1.077 106 K CA 0.160 56.525 56.287 0.130 0.000 0.922 106 K CB -0.341 32.307 32.500 0.246 0.000 1.057 106 K HN 0.735 nan 8.250 nan 0.000 0.479 107 H N 2.758 121.859 119.070 0.051 0.000 2.562 107 H HA 0.541 5.097 4.556 0.000 0.000 0.314 107 H C -0.336 175.090 175.328 0.162 0.000 1.079 107 H CA -0.464 55.578 56.048 -0.010 0.000 1.349 107 H CB 0.858 30.642 29.762 0.036 0.000 1.432 107 H HN 0.849 nan 8.280 nan 0.000 0.479 108 G N 3.881 112.745 108.800 0.107 0.000 2.608 108 G HA2 0.117 4.077 3.960 -0.000 0.000 0.291 108 G HA3 0.117 4.077 3.960 -0.000 0.000 0.291 108 G C -1.667 173.487 174.900 0.423 0.000 1.425 108 G CA -0.691 44.599 45.100 0.316 0.000 0.787 108 G HN 0.617 nan 8.290 nan 0.000 0.484 109 N N -1.039 117.902 118.700 0.401 0.000 3.102 109 N HA 0.478 5.218 4.740 -0.000 0.000 0.299 109 N C -0.390 175.335 175.510 0.358 0.000 1.482 109 N CA -0.720 52.633 53.050 0.505 0.000 0.785 109 N CB 2.242 40.911 38.487 0.303 0.000 1.680 109 N HN 0.504 nan 8.380 nan 0.000 0.594 110 R N 0.035 120.757 120.500 0.370 0.000 2.649 110 R HA 0.533 4.873 4.340 -0.000 0.000 0.270 110 R C -0.078 176.303 176.300 0.135 0.000 1.105 110 R CA -0.535 55.685 56.100 0.200 0.000 1.193 110 R CB 0.323 30.758 30.300 0.225 0.000 1.120 110 R HN 0.600 nan 8.270 nan 0.000 0.561 111 A N 0.994 123.864 122.820 0.082 0.000 2.511 111 A HA 0.120 4.440 4.320 -0.000 0.000 0.242 111 A C 0.923 178.539 177.584 0.054 0.000 1.069 111 A CA -0.311 51.759 52.037 0.055 0.000 0.763 111 A CB 0.415 19.435 19.000 0.033 0.000 1.001 111 A HN 0.549 nan 8.150 nan 0.000 0.498 112 V N 1.819 121.756 119.914 0.039 0.000 2.922 112 V HA 0.060 4.180 4.120 -0.000 0.000 0.242 112 V C 0.845 176.946 176.094 0.010 0.000 1.094 112 V CA 1.422 63.738 62.300 0.028 0.000 1.106 112 V CB 0.205 32.040 31.823 0.020 0.000 0.799 112 V HN 0.732 nan 8.190 nan 0.000 0.474 113 S N 0.142 115.843 115.700 0.001 0.000 2.669 113 S HA 0.671 5.141 4.470 -0.000 0.000 0.315 113 S C 0.518 175.116 174.600 -0.002 0.000 1.106 113 S CA 0.156 58.350 58.200 -0.009 0.000 1.107 113 S CB 1.188 64.370 63.200 -0.031 0.000 0.990 113 S HN 0.814 nan 8.310 nan 0.000 0.471 114 G N 3.014 111.814 108.800 0.001 0.000 2.947 114 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.251 114 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.251 114 G C -0.099 174.804 174.900 0.006 0.000 1.481 114 G CA 0.295 45.396 45.100 0.001 0.000 1.006 114 G HN 0.633 nan 8.290 nan 0.000 0.561 115 K N -0.363 120.040 120.400 0.005 0.000 2.668 115 K HA 0.252 4.572 4.320 -0.000 0.000 0.142 115 K C 0.304 176.904 176.600 -0.001 0.000 1.271 115 K CA 0.993 57.283 56.287 0.006 0.000 1.123 115 K CB -0.239 32.263 32.500 0.003 0.000 1.100 115 K HN 1.135 nan 8.250 nan 0.000 0.438 116 S N -0.543 115.157 115.700 0.001 0.000 3.334 116 S HA 0.583 5.053 4.470 -0.000 0.000 0.188 116 S C 0.520 175.120 174.600 0.001 0.000 1.404 116 S CA -0.280 57.917 58.200 -0.005 0.000 1.040 116 S CB 0.606 63.806 63.200 0.001 0.000 1.352 116 S HN 0.244 nan 8.310 nan 0.000 0.501 117 G N 0.510 109.309 108.800 -0.001 0.000 2.412 117 G HA2 0.440 4.400 3.960 -0.000 0.000 0.318 117 G HA3 0.440 4.400 3.960 -0.000 0.000 0.318 117 G C 0.665 175.548 174.900 -0.027 0.000 1.146 117 G CA -0.502 44.606 45.100 0.013 0.000 0.882 117 G HN 0.428 nan 8.290 nan 0.000 0.501 118 S N 0.985 116.677 115.700 -0.013 0.000 2.370 118 S HA -0.154 4.316 4.470 -0.000 0.000 0.226 118 S C 2.625 177.050 174.600 -0.290 0.000 1.033 118 S CA 2.119 60.258 58.200 -0.101 0.000 1.011 118 S CB -0.371 62.837 63.200 0.012 0.000 0.852 118 S HN 0.918 nan 8.310 nan 0.000 0.457 119 A N 1.023 123.740 122.820 -0.172 0.000 2.067 119 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 119 A C 1.843 179.280 177.584 -0.245 0.000 1.158 119 A CA 1.506 53.357 52.037 -0.309 0.000 0.661 119 A CB -0.498 18.400 19.000 -0.170 0.000 0.801 119 A HN 0.635 nan 8.150 nan 0.000 0.452 120 D N 0.130 120.448 120.400 -0.136 0.000 2.137 120 D HA -0.083 4.557 4.640 -0.000 0.000 0.202 120 D C 2.216 178.453 176.300 -0.106 0.000 0.970 120 D CA 1.719 55.665 54.000 -0.090 0.000 0.837 120 D CB -0.331 40.445 40.800 -0.040 0.000 0.981 120 D HN 0.389 nan 8.370 nan 0.000 0.475 121 V N 0.801 120.635 119.914 -0.133 0.000 2.270 121 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 121 V C 2.781 178.788 176.094 -0.144 0.000 1.043 121 V CA 1.041 63.264 62.300 -0.129 0.000 1.014 121 V CB -1.198 30.541 31.823 -0.140 0.000 0.645 121 V HN 0.083 nan 8.190 nan 0.000 0.447 122 L N 0.218 121.303 121.223 -0.229 0.000 2.051 122 L HA -0.269 4.071 4.340 -0.000 0.000 0.214 122 L C 2.838 179.686 176.870 -0.036 0.000 1.076 122 L CA 2.483 57.200 54.840 -0.204 0.000 0.758 122 L CB -0.667 41.121 42.059 -0.451 0.000 0.890 122 L HN 0.508 nan 8.230 nan 0.000 0.433 123 E N 0.136 120.299 120.200 -0.061 0.000 2.072 123 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 123 E C 2.239 178.834 176.600 -0.008 0.000 0.985 123 E CA 1.103 57.496 56.400 -0.010 0.000 0.801 123 E CB -0.010 29.670 29.700 -0.033 0.000 0.750 123 E HN 0.458 nan 8.360 nan 0.000 0.452 124 A N 0.762 123.563 122.820 -0.032 0.000 1.972 124 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 124 A C 1.944 179.515 177.584 -0.021 0.000 1.169 124 A CA 0.880 52.900 52.037 -0.028 0.000 0.635 124 A CB -0.313 18.662 19.000 -0.042 0.000 0.810 124 A HN 0.285 nan 8.150 nan 0.000 0.446 125 L N -1.477 119.733 121.223 -0.023 0.000 2.478 125 L HA 0.136 4.476 4.340 -0.000 0.000 0.223 125 L C 1.876 178.763 176.870 0.028 0.000 1.140 125 L CA 1.502 56.336 54.840 -0.009 0.000 0.842 125 L CB -1.195 40.850 42.059 -0.023 0.000 0.953 125 L HN 0.696 nan 8.230 nan 0.000 0.452 126 G N -2.153 106.672 108.800 0.041 0.000 2.179 126 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.220 126 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.220 126 G C 0.275 175.222 174.900 0.080 0.000 0.990 126 G CA -0.046 45.082 45.100 0.047 0.000 0.646 126 G HN 0.280 nan 8.290 nan 0.000 0.517 127 Y N 2.146 122.437 120.300 -0.015 0.000 2.511 127 Y HA 0.462 5.012 4.550 -0.000 0.000 0.332 127 Y C 0.641 176.549 175.900 0.013 0.000 1.177 127 Y CA -0.142 57.965 58.100 0.012 0.000 1.422 127 Y CB 0.654 39.122 38.460 0.013 0.000 1.271 127 Y HN 0.164 nan 8.280 nan 0.000 0.550 128 N N 7.310 125.789 118.700 -0.367 0.000 2.439 128 N HA 0.010 4.750 4.740 -0.000 0.000 0.243 128 N C 0.807 176.252 175.510 -0.108 0.000 1.088 128 N CA -0.066 52.864 53.050 -0.200 0.000 0.940 128 N CB 0.207 38.558 38.487 -0.226 0.000 1.180 128 N HN 0.909 nan 8.380 nan 0.000 0.505 129 I N 1.080 121.756 120.570 0.177 0.000 3.001 129 I HA 0.126 4.296 4.170 -0.000 0.000 0.268 129 I C 0.145 176.444 176.117 0.303 0.000 1.267 129 I CA 0.555 62.095 61.300 0.400 0.000 1.472 129 I CB 0.091 38.182 38.000 0.152 0.000 1.089 129 I HN 0.304 nan 8.210 nan 0.000 0.468 130 I N 3.197 123.845 120.570 0.130 0.000 2.282 130 I HA 0.231 4.401 4.170 -0.000 0.000 0.290 130 I C -0.805 175.217 176.117 -0.159 0.000 1.090 130 I CA -0.435 60.858 61.300 -0.013 0.000 1.231 130 I CB 1.159 39.137 38.000 -0.036 0.000 1.434 130 I HN -0.072 nan 8.210 nan 0.000 0.487 131 V N 8.464 128.298 119.914 -0.133 0.000 2.350 131 V HA 0.327 4.447 4.120 -0.000 0.000 0.285 131 V C -2.210 173.821 176.094 -0.105 0.000 1.014 131 V CA -1.913 60.348 62.300 -0.066 0.000 0.831 131 V CB 1.335 33.219 31.823 0.102 0.000 1.000 131 V HN 0.497 nan 8.190 nan 0.000 0.433 132 P HA 0.153 nan 4.420 nan 0.000 0.269 132 P C -1.731 175.652 177.300 0.138 0.000 1.209 132 P CA -1.264 61.833 63.100 -0.004 0.000 0.776 132 P CB 0.312 32.022 31.700 0.016 0.000 0.876 133 P HA -0.235 nan 4.420 nan 0.000 0.218 133 P C 0.941 178.317 177.300 0.126 0.000 1.146 133 P CA 1.725 64.959 63.100 0.223 0.000 0.813 133 P CB 0.030 31.831 31.700 0.167 0.000 0.778 134 E N 0.861 121.111 120.200 0.083 0.000 2.046 134 E HA -0.175 4.175 4.350 -0.000 0.000 0.190 134 E C 2.245 178.876 176.600 0.052 0.000 0.982 134 E CA 0.859 57.292 56.400 0.055 0.000 0.800 134 E CB -0.872 28.850 29.700 0.038 0.000 0.756 134 E HN 0.269 nan 8.360 nan 0.000 0.449 135 R N 1.202 121.733 120.500 0.050 0.000 2.153 135 R HA 0.082 4.422 4.340 -0.000 0.000 0.218 135 R C 2.339 178.673 176.300 0.056 0.000 1.072 135 R CA 1.072 57.197 56.100 0.041 0.000 0.990 135 R CB -0.223 30.090 30.300 0.022 0.000 0.889 135 R HN 0.190 nan 8.270 nan 0.000 0.452 136 A N 1.290 124.160 122.820 0.082 0.000 1.865 136 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 136 A C 2.063 179.681 177.584 0.057 0.000 1.191 136 A CA 1.777 53.865 52.037 0.085 0.000 0.623 136 A CB -0.513 18.565 19.000 0.130 0.000 0.826 136 A HN 0.369 nan 8.150 nan 0.000 0.444 137 K N -0.511 119.922 120.400 0.056 0.000 2.209 137 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 137 K C 2.014 178.639 176.600 0.041 0.000 1.048 137 K CA 1.562 57.873 56.287 0.040 0.000 0.940 137 K CB -0.072 32.451 32.500 0.039 0.000 0.729 137 K HN 0.689 nan 8.250 nan 0.000 0.451 138 E N 0.159 120.385 120.200 0.044 0.000 2.216 138 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 138 E C 1.746 178.378 176.600 0.053 0.000 0.988 138 E CA 0.406 56.831 56.400 0.042 0.000 0.834 138 E CB 0.149 29.871 29.700 0.036 0.000 0.772 138 E HN 0.295 nan 8.360 nan 0.000 0.479 139 L N 0.349 121.610 121.223 0.064 0.000 2.109 139 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 139 L C 2.327 179.259 176.870 0.104 0.000 1.086 139 L CA 0.460 55.355 54.840 0.092 0.000 0.760 139 L CB -0.072 42.056 42.059 0.116 0.000 0.910 139 L HN 0.075 nan 8.230 nan 0.000 0.437 140 V N -0.089 119.870 119.914 0.075 0.000 2.970 140 V HA -0.153 3.967 4.120 -0.000 0.000 0.260 140 V C 2.002 178.138 176.094 0.071 0.000 1.100 140 V CA 1.162 63.504 62.300 0.071 0.000 1.122 140 V CB -0.658 31.185 31.823 0.033 0.000 0.721 140 V HN 0.477 nan 8.190 nan 0.000 0.483 141 N N 0.554 119.291 118.700 0.060 0.000 2.251 141 N HA -0.031 4.709 4.740 -0.000 0.000 0.181 141 N C 1.796 177.339 175.510 0.055 0.000 1.019 141 N CA 1.014 54.094 53.050 0.051 0.000 0.862 141 N CB 0.015 38.527 38.487 0.041 0.000 0.992 141 N HN 0.496 nan 8.380 nan 0.000 0.429 142 K N -0.153 120.283 120.400 0.061 0.000 2.284 142 K HA 0.080 4.400 4.320 -0.000 0.000 0.198 142 K C 1.323 177.965 176.600 0.071 0.000 1.048 142 K CA 1.051 57.372 56.287 0.058 0.000 0.987 142 K CB 0.364 32.895 32.500 0.051 0.000 0.800 142 K HN 0.221 nan 8.250 nan 0.000 0.486 143 T N -3.114 111.501 114.554 0.101 0.000 3.040 143 T HA 0.150 4.500 4.350 -0.000 0.000 0.266 143 T C 0.417 175.210 174.700 0.154 0.000 1.005 143 T CA -0.388 61.785 62.100 0.122 0.000 0.906 143 T CB -0.125 68.839 68.868 0.160 0.000 1.082 143 T HN 0.229 nan 8.240 nan 0.000 0.531 144 N N -0.190 118.595 118.700 0.141 0.000 2.753 144 N HA -0.185 4.555 4.740 -0.000 0.000 0.251 144 N C -0.792 174.862 175.510 0.239 0.000 1.097 144 N CA 0.530 53.669 53.050 0.148 0.000 0.786 144 N CB -0.740 37.817 38.487 0.116 0.000 1.137 144 N HN 0.655 nan 8.380 nan 0.000 0.566 145 F N -0.116 119.878 119.950 0.073 0.000 2.628 145 F HA 0.639 5.166 4.527 0.000 0.000 0.309 145 F C -1.574 174.303 175.800 0.129 0.000 1.108 145 F CA -0.597 57.453 58.000 0.083 0.000 0.971 145 F CB 1.737 40.776 39.000 0.065 0.000 1.279 145 F HN -0.235 nan 8.300 nan 0.000 0.441 146 V N 6.198 125.593 119.914 -0.865 0.000 2.969 146 V HA 0.525 4.645 4.120 -0.000 0.000 0.304 146 V C -2.116 173.624 176.094 -0.591 0.000 1.192 146 V CA -0.700 61.311 62.300 -0.481 0.000 0.962 146 V CB 2.124 33.872 31.823 -0.126 0.000 1.045 146 V HN 0.704 nan 8.190 nan 0.000 0.428 147 F N 6.661 126.419 119.950 -0.320 0.000 2.404 147 F HA 0.663 5.190 4.527 0.000 0.000 0.354 147 F C -0.629 175.179 175.800 0.015 0.000 1.122 147 F CA -0.886 57.001 58.000 -0.188 0.000 1.080 147 F CB 1.165 40.087 39.000 -0.131 0.000 1.131 147 F HN 0.396 nan 8.300 nan 0.000 0.471 148 L N 8.220 129.078 121.223 -0.608 0.000 2.270 148 L HA 0.244 4.584 4.340 -0.000 0.000 0.286 148 L C -0.207 176.356 176.870 -0.512 0.000 1.059 148 L CA -0.388 54.088 54.840 -0.606 0.000 0.839 148 L CB 0.379 41.977 42.059 -0.767 0.000 1.221 148 L HN 0.632 nan 8.230 nan 0.000 0.431 149 F N 2.972 122.695 119.950 -0.379 0.000 2.494 149 F HA 0.090 4.617 4.527 0.000 0.000 0.369 149 F C 1.521 177.465 175.800 0.241 0.000 1.098 149 F CA -0.600 57.313 58.000 -0.146 0.000 1.154 149 F CB 1.216 40.299 39.000 0.138 0.000 1.103 149 F HN 0.726 nan 8.300 nan 0.000 0.549 150 A N 4.917 127.991 122.820 0.423 0.000 1.884 150 A HA -0.305 4.015 4.320 -0.000 0.000 0.219 150 A C 1.971 179.595 177.584 0.067 0.000 1.197 150 A CA 2.148 54.413 52.037 0.380 0.000 0.637 150 A CB -0.723 18.426 19.000 0.248 0.000 0.827 150 A HN 0.897 nan 8.150 nan 0.000 0.450 151 Q N -2.635 116.900 119.800 -0.442 0.000 2.234 151 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 151 Q C 1.941 177.753 176.000 -0.312 0.000 0.980 151 Q CA 1.868 57.389 55.803 -0.471 0.000 0.869 151 Q CB -0.282 27.982 28.738 -0.790 0.000 0.912 151 Q HN 0.891 nan 8.270 nan 0.000 0.436 152 Y N -0.951 119.106 120.300 -0.405 0.000 2.262 152 Y HA -0.120 4.430 4.550 0.000 0.000 0.295 152 Y C 1.325 177.072 175.900 -0.255 0.000 1.121 152 Y CA 0.969 58.927 58.100 -0.235 0.000 1.144 152 Y CB 0.045 38.439 38.460 -0.109 0.000 1.043 152 Y HN -0.016 nan 8.280 nan 0.000 0.528 153 Y N -0.900 119.370 120.300 -0.050 0.000 2.561 153 Y HA -0.034 4.516 4.550 -0.000 0.000 0.291 153 Y C 0.679 176.341 175.900 -0.396 0.000 1.141 153 Y CA 0.959 58.924 58.100 -0.225 0.000 1.303 153 Y CB 0.065 38.394 38.460 -0.219 0.000 1.015 153 Y HN 0.137 nan 8.280 nan 0.000 0.547 154 H N 0.046 119.118 119.070 0.004 0.000 2.471 154 H HA 0.180 4.736 4.556 -0.000 0.000 0.234 154 H C -1.770 173.502 175.328 -0.094 0.000 1.388 154 H CA -1.705 54.334 56.048 -0.015 0.000 1.198 154 H CB 0.472 30.272 29.762 0.062 0.000 1.714 154 H HN 0.215 nan 8.280 nan 0.000 0.536 155 P HA -0.169 nan 4.420 nan 0.000 0.215 155 P C 1.593 178.848 177.300 -0.076 0.000 1.153 155 P CA 1.291 64.315 63.100 -0.128 0.000 0.853 155 P CB 0.400 31.974 31.700 -0.208 0.000 0.788 156 A N 0.580 123.373 122.820 -0.045 0.000 1.927 156 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 156 A C 2.272 179.824 177.584 -0.054 0.000 1.185 156 A CA 2.573 54.589 52.037 -0.035 0.000 0.639 156 A CB -1.542 17.457 19.000 -0.002 0.000 0.820 156 A HN 0.060 nan 8.150 nan 0.000 0.451 157 M N 0.433 120.000 119.600 -0.054 0.000 2.419 157 M HA -0.208 4.272 4.480 -0.000 0.000 0.260 157 M C 1.882 178.103 176.300 -0.132 0.000 1.073 157 M CA 1.957 57.178 55.300 -0.132 0.000 1.056 157 M CB -1.202 31.319 32.600 -0.132 0.000 1.394 157 M HN 0.772 nan 8.290 nan 0.000 0.444 158 K N -0.631 119.714 120.400 -0.092 0.000 2.280 158 K HA -0.115 4.205 4.320 -0.000 0.000 0.202 158 K C 1.197 177.751 176.600 -0.076 0.000 1.047 158 K CA 1.211 57.450 56.287 -0.080 0.000 0.942 158 K CB -0.477 31.983 32.500 -0.067 0.000 0.739 158 K HN 0.286 nan 8.250 nan 0.000 0.457 159 N N 0.910 119.564 118.700 -0.077 0.000 2.573 159 N HA -0.053 4.687 4.740 -0.000 0.000 0.187 159 N C 0.892 176.359 175.510 -0.072 0.000 1.107 159 N CA 0.912 53.925 53.050 -0.062 0.000 0.918 159 N CB 0.446 38.903 38.487 -0.049 0.000 0.966 159 N HN 0.142 nan 8.380 nan 0.000 0.448 160 V N -0.591 119.251 119.914 -0.119 0.000 3.432 160 V HA 0.264 4.384 4.120 -0.000 0.000 0.298 160 V C 1.896 177.914 176.094 -0.127 0.000 1.464 160 V CA 0.240 62.455 62.300 -0.140 0.000 1.046 160 V CB 0.357 32.007 31.823 -0.289 0.000 0.887 160 V HN 0.079 nan 8.190 nan 0.000 0.441 161 A N 1.251 124.008 122.820 -0.106 0.000 1.873 161 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 161 A C 2.025 179.582 177.584 -0.045 0.000 1.193 161 A CA 2.664 54.655 52.037 -0.076 0.000 0.629 161 A CB -0.827 18.138 19.000 -0.059 0.000 0.826 161 A HN 0.618 nan 8.150 nan 0.000 0.447 162 N N -0.574 118.105 118.700 -0.034 0.000 2.120 162 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 162 N C 1.664 177.168 175.510 -0.009 0.000 1.024 162 N CA 1.443 54.482 53.050 -0.017 0.000 0.852 162 N CB -0.104 38.375 38.487 -0.013 0.000 1.003 162 N HN 0.236 nan 8.380 nan 0.000 0.424 163 V N 1.567 121.476 119.914 -0.009 0.000 2.295 163 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 163 V C 2.418 178.519 176.094 0.012 0.000 1.049 163 V CA 1.501 63.805 62.300 0.007 0.000 1.024 163 V CB -0.503 31.331 31.823 0.019 0.000 0.648 163 V HN 0.339 nan 8.190 nan 0.000 0.447 164 R N 0.118 120.619 120.500 0.001 0.000 2.083 164 R HA -0.222 4.118 4.340 -0.000 0.000 0.237 164 R C 2.426 178.733 176.300 0.012 0.000 1.137 164 R CA 1.924 58.031 56.100 0.012 0.000 0.951 164 R CB -0.442 29.851 30.300 -0.011 0.000 0.851 164 R HN 0.480 nan 8.270 nan 0.000 0.434 165 K N 0.319 120.720 120.400 0.002 0.000 2.026 165 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 165 K C 1.919 178.525 176.600 0.010 0.000 1.048 165 K CA 1.893 58.184 56.287 0.006 0.000 0.929 165 K CB -0.023 32.478 32.500 0.002 0.000 0.713 165 K HN 0.037 nan 8.250 nan 0.000 0.439 166 T N 1.775 116.334 114.554 0.009 0.000 2.746 166 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 166 T C 1.761 176.470 174.700 0.015 0.000 1.039 166 T CA 1.192 63.298 62.100 0.011 0.000 1.142 166 T CB -0.112 68.762 68.868 0.010 0.000 0.866 166 T HN 0.151 nan 8.240 nan 0.000 0.444 167 L N 0.544 121.778 121.223 0.019 0.000 2.017 167 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 167 L C 2.056 178.939 176.870 0.022 0.000 1.073 167 L CA 1.177 56.031 54.840 0.023 0.000 0.745 167 L CB -1.057 41.021 42.059 0.032 0.000 0.894 167 L HN 0.552 nan 8.230 nan 0.000 0.432 168 G N 1.178 109.991 108.800 0.021 0.000 2.273 168 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.280 168 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.280 168 G C 0.019 174.932 174.900 0.022 0.000 1.047 168 G CA 0.766 45.878 45.100 0.019 0.000 0.869 168 G HN 0.548 nan 8.290 nan 0.000 0.502 169 I N -4.646 115.941 120.570 0.028 0.000 3.095 169 I HA 0.749 4.919 4.170 -0.000 0.000 0.310 169 I C 0.165 176.306 176.117 0.040 0.000 1.196 169 I CA -1.957 59.362 61.300 0.032 0.000 0.985 169 I CB 1.425 39.444 38.000 0.031 0.000 1.250 169 I HN -0.068 nan 8.210 nan 0.000 0.446 170 R N 1.730 122.257 120.500 0.046 0.000 2.590 170 R HA 0.471 4.811 4.340 -0.000 0.000 0.274 170 R C -0.196 176.133 176.300 0.048 0.000 1.061 170 R CA 0.152 56.285 56.100 0.056 0.000 1.081 170 R CB 0.961 31.310 30.300 0.082 0.000 0.984 170 R HN 0.914 nan 8.270 nan 0.000 0.448 171 T N -1.832 112.749 114.554 0.046 0.000 2.812 171 T HA 0.228 4.578 4.350 -0.000 0.000 0.294 171 T C 1.142 175.808 174.700 -0.057 0.000 1.159 171 T CA -0.951 61.156 62.100 0.011 0.000 1.008 171 T CB 0.958 69.867 68.868 0.070 0.000 1.289 171 T HN 0.595 nan 8.240 nan 0.000 0.514 172 I N -0.118 120.327 120.570 -0.210 0.000 2.300 172 I HA -0.133 4.037 4.170 -0.000 0.000 0.252 172 I C 1.562 177.455 176.117 -0.373 0.000 1.119 172 I CA 1.706 62.765 61.300 -0.402 0.000 1.384 172 I CB -0.210 37.331 38.000 -0.764 0.000 1.062 172 I HN 0.704 nan 8.210 nan 0.000 0.426 173 F N 0.880 120.753 119.950 -0.127 0.000 2.451 173 F HA -0.133 4.394 4.527 0.000 0.000 0.299 173 F C 2.178 177.953 175.800 -0.040 0.000 1.101 173 F CA 0.777 58.740 58.000 -0.061 0.000 1.436 173 F CB -0.469 38.518 39.000 -0.021 0.000 1.074 173 F HN 0.188 nan 8.300 nan 0.000 0.553 174 N N 0.868 119.629 118.700 0.102 0.000 2.459 174 N HA -0.052 4.688 4.740 -0.000 0.000 0.181 174 N C 1.478 177.019 175.510 0.051 0.000 1.046 174 N CA 1.219 54.315 53.050 0.077 0.000 0.904 174 N CB 0.005 38.533 38.487 0.068 0.000 0.964 174 N HN 0.435 nan 8.380 nan 0.000 0.444 175 I N -3.029 117.539 120.570 -0.004 0.000 3.936 175 I HA 0.237 4.407 4.170 -0.000 0.000 0.330 175 I C 0.960 177.068 176.117 -0.014 0.000 1.509 175 I CA -0.050 61.236 61.300 -0.022 0.000 1.126 175 I CB 0.004 37.913 38.000 -0.151 0.000 1.115 175 I HN -0.157 nan 8.210 nan 0.000 0.424 176 L N 0.907 122.139 121.223 0.014 0.000 2.388 176 L HA 0.367 4.707 4.340 -0.000 0.000 0.209 176 L C 2.652 179.581 176.870 0.098 0.000 1.061 176 L CA 1.004 55.871 54.840 0.045 0.000 0.834 176 L CB -0.644 41.434 42.059 0.033 0.000 1.029 176 L HN 0.389 nan 8.230 nan 0.000 0.473 177 G N 2.443 111.297 108.800 0.090 0.000 2.783 177 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.225 177 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.225 177 G C -0.558 174.447 174.900 0.174 0.000 1.191 177 G CA 1.492 46.645 45.100 0.087 0.000 0.774 177 G HN 0.298 nan 8.290 nan 0.000 0.632 178 P HA -0.016 nan 4.420 nan 0.000 0.229 178 P C 1.414 178.864 177.300 0.251 0.000 1.150 178 P CA 0.880 64.095 63.100 0.191 0.000 0.765 178 P CB -0.137 31.639 31.700 0.127 0.000 0.783 179 L N -0.608 120.764 121.223 0.248 0.000 2.640 179 L HA 0.126 4.466 4.340 -0.000 0.000 0.230 179 L C 1.132 178.168 176.870 0.277 0.000 1.123 179 L CA 0.664 55.688 54.840 0.308 0.000 0.900 179 L CB -0.287 41.913 42.059 0.235 0.000 1.146 179 L HN 0.024 nan 8.230 nan 0.000 0.484 180 T N -3.758 110.967 114.554 0.285 0.000 3.393 180 T HA 0.124 4.474 4.350 -0.000 0.000 0.255 180 T C 0.291 175.120 174.700 0.216 0.000 1.008 180 T CA -0.535 61.722 62.100 0.261 0.000 1.053 180 T CB -0.393 68.633 68.868 0.262 0.000 1.120 180 T HN 0.049 nan 8.240 nan 0.000 0.538 181 N N 2.534 121.322 118.700 0.147 0.000 2.440 181 N HA 0.076 4.816 4.740 -0.000 0.000 0.265 181 N C -1.773 173.622 175.510 -0.191 0.000 1.239 181 N CA -1.199 51.812 53.050 -0.065 0.000 0.909 181 N CB 1.523 40.067 38.487 0.095 0.000 1.066 181 N HN 0.113 nan 8.380 nan 0.000 0.474 182 P HA -0.043 nan 4.420 nan 0.000 0.223 182 P C 0.272 177.445 177.300 -0.212 0.000 1.144 182 P CA 0.864 63.766 63.100 -0.330 0.000 0.783 182 P CB 0.278 31.658 31.700 -0.533 0.000 0.771 183 A N -0.962 121.744 122.820 -0.190 0.000 2.308 183 A HA 0.173 4.493 4.320 -0.000 0.000 0.217 183 A C 0.956 178.500 177.584 -0.067 0.000 1.216 183 A CA 0.469 52.437 52.037 -0.115 0.000 0.864 183 A CB -0.925 18.009 19.000 -0.109 0.000 0.902 183 A HN 0.150 nan 8.150 nan 0.000 0.499 184 N N -1.710 116.949 118.700 -0.067 0.000 2.776 184 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 184 N C 0.051 175.541 175.510 -0.034 0.000 1.111 184 N CA 0.896 53.904 53.050 -0.069 0.000 0.711 184 N CB -1.974 36.463 38.487 -0.084 0.000 1.065 184 N HN 0.870 nan 8.380 nan 0.000 0.556 185 A N 0.444 123.285 122.820 0.034 0.000 2.584 185 A HA 0.094 4.414 4.320 -0.000 0.000 0.239 185 A C 1.296 178.962 177.584 0.136 0.000 1.043 185 A CA 0.507 52.603 52.037 0.100 0.000 0.756 185 A CB 0.324 19.413 19.000 0.149 0.000 0.963 185 A HN 0.325 nan 8.150 nan 0.000 0.511 186 K N 1.309 121.729 120.400 0.033 0.000 2.426 186 K HA 0.085 4.405 4.320 -0.000 0.000 0.193 186 K C -0.797 175.685 176.600 -0.197 0.000 1.028 186 K CA 0.779 57.008 56.287 -0.097 0.000 1.047 186 K CB 0.000 32.281 32.500 -0.366 0.000 0.821 186 K HN 0.741 nan 8.250 nan 0.000 0.513 187 Y N 0.182 120.610 120.300 0.213 0.000 2.409 187 Y HA 0.447 4.997 4.550 -0.000 0.000 0.343 187 Y C 0.165 176.125 175.900 0.101 0.000 0.973 187 Y CA -0.799 57.382 58.100 0.134 0.000 1.064 187 Y CB 2.213 40.729 38.460 0.093 0.000 1.207 187 Y HN -0.158 nan 8.280 nan 0.000 0.452 188 Q N 2.037 121.940 119.800 0.172 0.000 2.527 188 Q HA 0.442 4.782 4.340 -0.000 0.000 0.280 188 Q C -2.358 173.677 176.000 0.059 0.000 0.977 188 Q CA -1.019 54.837 55.803 0.088 0.000 0.837 188 Q CB 2.788 31.520 28.738 -0.009 0.000 1.454 188 Q HN 0.704 nan 8.270 nan 0.000 0.387 189 L N 3.673 124.942 121.223 0.077 0.000 2.305 189 L HA 0.651 4.991 4.340 -0.000 0.000 0.284 189 L C -1.325 175.581 176.870 0.060 0.000 1.013 189 L CA -0.043 54.844 54.840 0.078 0.000 0.819 189 L CB 1.450 43.563 42.059 0.091 0.000 1.227 189 L HN 0.769 nan 8.230 nan 0.000 0.417 190 M N 5.146 124.775 119.600 0.049 0.000 2.067 190 M HA 0.618 5.098 4.480 -0.000 0.000 0.286 190 M C -0.458 175.895 176.300 0.087 0.000 0.922 190 M CA -0.443 54.891 55.300 0.057 0.000 0.937 190 M CB 1.135 33.745 32.600 0.018 0.000 1.550 190 M HN 0.756 nan 8.290 nan 0.000 0.433 191 G N 3.407 112.270 108.800 0.105 0.000 2.444 191 G HA2 0.556 4.516 3.960 -0.000 0.000 0.268 191 G HA3 0.556 4.516 3.960 -0.000 0.000 0.268 191 G C -0.667 174.341 174.900 0.180 0.000 1.203 191 G CA -0.498 44.687 45.100 0.141 0.000 0.835 191 G HN 0.839 nan 8.290 nan 0.000 0.543 192 V N 0.633 120.690 119.914 0.239 0.000 2.769 192 V HA 0.594 4.714 4.120 -0.000 0.000 0.312 192 V C 0.806 177.143 176.094 0.405 0.000 1.061 192 V CA -0.940 61.530 62.300 0.282 0.000 0.931 192 V CB 1.661 33.619 31.823 0.225 0.000 1.010 192 V HN 0.686 nan 8.190 nan 0.000 0.433 193 F N 2.879 122.971 119.950 0.236 0.000 2.365 193 F HA 0.267 4.794 4.527 0.000 0.000 0.300 193 F C 0.924 176.825 175.800 0.167 0.000 1.090 193 F CA 0.599 58.735 58.000 0.226 0.000 1.408 193 F CB -0.169 38.928 39.000 0.162 0.000 1.060 193 F HN 0.893 nan 8.300 nan 0.000 0.534 194 S N -1.305 114.134 115.700 -0.434 0.000 2.607 194 S HA 0.364 4.834 4.470 -0.000 0.000 0.273 194 S C 0.360 174.370 174.600 -0.984 0.000 1.148 194 S CA -0.914 56.696 58.200 -0.984 0.000 0.833 194 S CB 1.844 64.358 63.200 -1.144 0.000 1.130 194 S HN 0.129 nan 8.310 nan 0.000 0.470 195 K N 0.506 120.193 120.400 -1.188 0.000 2.148 195 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 195 K C 0.985 177.325 176.600 -0.434 0.000 1.050 195 K CA 1.749 57.560 56.287 -0.793 0.000 0.942 195 K CB -0.287 31.780 32.500 -0.721 0.000 0.724 195 K HN 0.608 nan 8.250 nan 0.000 0.446 196 D N 0.492 120.634 120.400 -0.429 0.000 2.097 196 D HA -0.164 4.476 4.640 -0.000 0.000 0.195 196 D C 1.767 178.017 176.300 -0.083 0.000 0.989 196 D CA 1.384 55.234 54.000 -0.249 0.000 0.827 196 D CB -0.532 40.100 40.800 -0.280 0.000 0.966 196 D HN 0.488 nan 8.370 nan 0.000 0.456 197 H N 0.359 119.314 119.070 -0.192 0.000 2.521 197 H HA 0.021 4.577 4.556 -0.000 0.000 0.286 197 H C 2.267 177.554 175.328 -0.068 0.000 1.034 197 H CA -0.352 55.633 56.048 -0.104 0.000 1.278 197 H CB 0.328 30.046 29.762 -0.074 0.000 1.386 197 H HN 0.042 nan 8.280 nan 0.000 0.567 198 L N 1.081 122.310 121.223 0.009 0.000 2.046 198 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 198 L C 2.082 178.969 176.870 0.028 0.000 1.077 198 L CA 1.713 56.567 54.840 0.023 0.000 0.747 198 L CB -0.405 41.641 42.059 -0.021 0.000 0.896 198 L HN 0.413 nan 8.230 nan 0.000 0.432 199 D N -0.283 120.117 120.400 -0.000 0.000 2.110 199 D HA -0.186 4.454 4.640 -0.000 0.000 0.202 199 D C 2.267 178.582 176.300 0.025 0.000 0.975 199 D CA 0.892 54.896 54.000 0.007 0.000 0.839 199 D CB 0.146 40.935 40.800 -0.018 0.000 0.996 199 D HN 0.280 nan 8.370 nan 0.000 0.464 200 L N 0.963 122.202 121.223 0.028 0.000 2.046 200 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 200 L C 2.347 179.235 176.870 0.029 0.000 1.077 200 L CA 1.421 56.276 54.840 0.025 0.000 0.747 200 L CB -0.529 41.540 42.059 0.017 0.000 0.896 200 L HN 0.094 nan 8.230 nan 0.000 0.432 201 L N -1.145 120.099 121.223 0.034 0.000 2.270 201 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 201 L C 2.602 179.513 176.870 0.069 0.000 1.104 201 L CA 0.948 55.814 54.840 0.043 0.000 0.804 201 L CB -0.669 41.414 42.059 0.041 0.000 0.937 201 L HN 0.469 nan 8.230 nan 0.000 0.450 202 S N 0.052 115.792 115.700 0.067 0.000 2.357 202 S HA -0.171 4.299 4.470 -0.000 0.000 0.221 202 S C 1.957 176.623 174.600 0.110 0.000 1.031 202 S CA 0.713 58.958 58.200 0.075 0.000 0.982 202 S CB -0.207 63.027 63.200 0.057 0.000 0.853 202 S HN 0.310 nan 8.310 nan 0.000 0.458 203 K N 1.240 121.699 120.400 0.098 0.000 2.063 203 K HA -0.005 4.315 4.320 -0.000 0.000 0.208 203 K C 2.570 179.275 176.600 0.175 0.000 1.048 203 K CA 1.547 57.917 56.287 0.138 0.000 0.928 203 K CB -0.391 32.165 32.500 0.094 0.000 0.713 203 K HN 0.384 nan 8.250 nan 0.000 0.442 204 S N 0.956 116.731 115.700 0.125 0.000 2.359 204 S HA -0.178 4.292 4.470 -0.000 0.000 0.224 204 S C 2.153 176.856 174.600 0.172 0.000 1.035 204 S CA 1.328 59.599 58.200 0.119 0.000 1.018 204 S CB -0.278 62.972 63.200 0.084 0.000 0.876 204 S HN 0.452 nan 8.310 nan 0.000 0.448 205 A N 0.677 123.620 122.820 0.204 0.000 1.933 205 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 205 A C 1.911 179.708 177.584 0.356 0.000 1.175 205 A CA 1.530 53.750 52.037 0.305 0.000 0.628 205 A CB -1.005 18.094 19.000 0.165 0.000 0.814 205 A HN 0.563 nan 8.150 nan 0.000 0.444 206 Y N 1.030 121.415 120.300 0.141 0.000 2.446 206 Y HA -0.159 4.391 4.550 -0.000 0.000 0.287 206 Y C 1.416 177.378 175.900 0.102 0.000 1.159 206 Y CA 1.826 59.996 58.100 0.116 0.000 1.297 206 Y CB -0.134 38.372 38.460 0.076 0.000 0.974 206 Y HN 0.521 nan 8.280 nan 0.000 0.557 207 E N -0.930 119.277 120.200 0.011 0.000 2.603 207 E HA 0.175 4.525 4.350 -0.000 0.000 0.211 207 E C 0.724 177.293 176.600 -0.050 0.000 0.995 207 E CA -0.013 56.318 56.400 -0.115 0.000 0.990 207 E CB 0.183 29.834 29.700 -0.083 0.000 1.036 207 E HN 0.366 nan 8.360 nan 0.000 0.475 208 L N 1.114 122.352 121.223 0.025 0.000 2.791 208 L HA 0.143 4.483 4.340 -0.000 0.000 0.239 208 L C -0.259 176.423 176.870 -0.312 0.000 1.203 208 L CA -0.198 54.593 54.840 -0.082 0.000 1.002 208 L CB -0.072 42.014 42.059 0.046 0.000 1.295 208 L HN 0.043 nan 8.230 nan 0.000 0.504 209 D N 0.578 120.868 120.400 -0.182 0.000 2.927 209 D HA -0.254 4.386 4.640 -0.000 0.000 0.236 209 D C -0.685 175.441 176.300 -0.289 0.000 1.163 209 D CA 0.762 54.640 54.000 -0.203 0.000 0.801 209 D CB -0.878 39.796 40.800 -0.210 0.000 0.975 209 D HN 0.090 nan 8.370 nan 0.000 0.413 210 F N 0.497 120.421 119.950 -0.043 0.000 2.507 210 F HA 0.457 4.984 4.527 -0.000 0.000 0.327 210 F C 1.723 177.458 175.800 -0.109 0.000 1.068 210 F CA -1.066 56.890 58.000 -0.074 0.000 0.965 210 F CB 1.220 40.209 39.000 -0.019 0.000 1.192 210 F HN -0.116 nan 8.300 nan 0.000 0.476 211 N N 1.031 119.705 118.700 -0.043 0.000 2.173 211 N HA -0.035 4.705 4.740 -0.000 0.000 0.184 211 N C -0.229 175.284 175.510 0.006 0.000 1.025 211 N CA 1.038 54.002 53.050 -0.143 0.000 0.852 211 N CB 0.133 38.308 38.487 -0.521 0.000 0.998 211 N HN 0.460 nan 8.380 nan 0.000 0.427 212 K N 0.123 120.530 120.400 0.012 0.000 2.589 212 K HA 0.368 4.689 4.320 -0.000 0.000 0.253 212 K C -2.007 174.652 176.600 0.098 0.000 0.974 212 K CA -0.329 56.047 56.287 0.147 0.000 0.835 212 K CB 1.295 33.960 32.500 0.276 0.000 1.272 212 K HN -0.040 nan 8.250 nan 0.000 0.444 213 I N 6.161 126.731 120.570 -0.000 0.000 2.466 213 I HA 0.483 4.653 4.170 -0.000 0.000 0.289 213 I C -1.371 174.735 176.117 -0.017 0.000 1.026 213 I CA -0.978 60.237 61.300 -0.141 0.000 1.078 213 I CB 1.084 38.731 38.000 -0.589 0.000 1.249 213 I HN 0.660 nan 8.210 nan 0.000 0.429 214 I N 8.007 128.600 120.570 0.039 0.000 2.339 214 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 214 I C -1.055 175.104 176.117 0.071 0.000 0.994 214 I CA -0.759 60.601 61.300 0.100 0.000 1.191 214 I CB 1.559 39.670 38.000 0.184 0.000 1.343 214 I HN 0.384 nan 8.210 nan 0.000 0.458 215 L N 7.841 129.109 121.223 0.075 0.000 2.295 215 L HA 0.584 4.924 4.340 -0.000 0.000 0.285 215 L C -0.128 176.815 176.870 0.121 0.000 1.035 215 L CA -0.586 54.304 54.840 0.084 0.000 0.806 215 L CB 1.676 43.779 42.059 0.074 0.000 1.214 215 L HN 0.383 nan 8.230 nan 0.000 0.426 216 V N 0.518 120.515 119.914 0.137 0.000 2.789 216 V HA 0.638 4.758 4.120 -0.000 0.000 0.311 216 V C -1.562 174.673 176.094 0.234 0.000 1.073 216 V CA -0.852 61.546 62.300 0.163 0.000 0.921 216 V CB 1.765 33.652 31.823 0.106 0.000 1.009 216 V HN 0.620 nan 8.190 nan 0.000 0.426 217 Y N 2.939 123.328 120.300 0.147 0.000 2.338 217 Y HA 0.863 5.413 4.550 0.000 0.000 0.333 217 Y C 0.083 176.110 175.900 0.212 0.000 0.968 217 Y CA -0.337 57.857 58.100 0.158 0.000 1.123 217 Y CB 1.796 40.327 38.460 0.118 0.000 1.165 217 Y HN 1.155 nan 8.280 nan 0.000 0.452 218 G N 5.139 113.683 108.800 -0.428 0.000 2.495 218 G HA2 0.424 4.384 3.960 -0.000 0.000 0.318 218 G HA3 0.424 4.384 3.960 -0.000 0.000 0.318 218 G C -1.248 173.374 174.900 -0.464 0.000 1.257 218 G CA -0.930 43.980 45.100 -0.316 0.000 0.962 218 G HN 0.699 nan 8.290 nan 0.000 0.483 219 E N 2.018 122.072 120.200 -0.243 0.000 2.404 219 E HA 0.079 4.429 4.350 -0.000 0.000 0.261 219 E C -1.546 174.986 176.600 -0.112 0.000 1.074 219 E CA -1.312 55.003 56.400 -0.142 0.000 0.917 219 E CB 1.558 31.253 29.700 -0.008 0.000 0.965 219 E HN 0.303 nan 8.360 nan 0.000 0.433 220 P HA 0.048 nan 4.420 nan 0.000 0.255 220 P C 0.063 177.365 177.300 0.003 0.000 1.357 220 P CA 0.377 63.461 63.100 -0.027 0.000 0.839 220 P CB 0.179 31.871 31.700 -0.014 0.000 1.356 221 G N 0.521 109.274 108.800 -0.078 0.000 2.325 221 G HA2 0.010 3.970 3.960 -0.000 0.000 0.214 221 G HA3 0.010 3.970 3.960 -0.000 0.000 0.214 221 G C -0.389 174.608 174.900 0.161 0.000 1.087 221 G CA -0.364 44.783 45.100 0.079 0.000 0.811 221 G HN 0.412 nan 8.290 nan 0.000 0.486 222 I N -2.457 118.113 120.570 -0.001 0.000 2.957 222 I HA 0.796 4.966 4.170 -0.000 0.000 0.310 222 I C -0.449 175.742 176.117 0.123 0.000 1.063 222 I CA -1.420 59.951 61.300 0.118 0.000 1.033 222 I CB 2.161 40.214 38.000 0.088 0.000 1.230 222 I HN 0.008 nan 8.210 nan 0.000 0.447 223 D N 2.393 122.914 120.400 0.202 0.000 2.896 223 D HA 0.348 4.988 4.640 -0.000 0.000 0.240 223 D C -0.359 176.026 176.300 0.142 0.000 1.193 223 D CA -0.075 54.050 54.000 0.209 0.000 0.983 223 D CB 0.158 41.100 40.800 0.237 0.000 1.074 223 D HN 0.524 nan 8.370 nan 0.000 0.496 224 E N -0.559 119.710 120.200 0.115 0.000 2.458 224 E HA 0.279 4.629 4.350 -0.000 0.000 0.278 224 E C -0.563 176.090 176.600 0.088 0.000 1.004 224 E CA -1.080 55.380 56.400 0.101 0.000 0.823 224 E CB 2.088 31.912 29.700 0.207 0.000 1.396 224 E HN -0.047 nan 8.360 nan 0.000 0.463 225 V N 1.495 121.447 119.914 0.063 0.000 2.572 225 V HA 0.015 4.135 4.120 -0.000 0.000 0.291 225 V C 0.817 176.998 176.094 0.146 0.000 1.039 225 V CA 0.196 62.536 62.300 0.066 0.000 1.055 225 V CB 1.085 32.910 31.823 0.002 0.000 0.969 225 V HN 0.603 nan 8.190 nan 0.000 0.482 226 S N 7.736 123.480 115.700 0.074 0.000 2.525 226 S HA 0.123 4.593 4.470 -0.000 0.000 0.285 226 S C -0.870 173.771 174.600 0.068 0.000 1.283 226 S CA -0.751 57.474 58.200 0.043 0.000 1.072 226 S CB 0.683 63.864 63.200 -0.033 0.000 0.867 226 S HN 0.738 nan 8.310 nan 0.000 0.492 227 P HA 0.112 nan 4.420 nan 0.000 0.245 227 P C 1.091 178.340 177.300 -0.084 0.000 1.203 227 P CA 0.363 63.427 63.100 -0.059 0.000 0.792 227 P CB -0.082 31.383 31.700 -0.391 0.000 0.997 228 I N -5.362 115.156 120.570 -0.086 0.000 4.187 228 I HA 0.485 4.655 4.170 -0.000 0.000 0.326 228 I C 0.860 176.946 176.117 -0.051 0.000 1.302 228 I CA 0.071 61.324 61.300 -0.078 0.000 1.196 228 I CB 0.470 38.416 38.000 -0.091 0.000 1.095 228 I HN -0.123 nan 8.210 nan 0.000 0.411 229 G N 1.230 110.004 108.800 -0.044 0.000 3.218 229 G HA2 0.201 4.161 3.960 -0.000 0.000 0.143 229 G HA3 0.201 4.161 3.960 -0.000 0.000 0.143 229 G C -1.196 173.660 174.900 -0.074 0.000 1.220 229 G CA -0.448 44.623 45.100 -0.048 0.000 1.382 229 G HN 0.120 nan 8.290 nan 0.000 0.682 230 N N 0.877 119.519 118.700 -0.097 0.000 2.515 230 N HA 0.601 5.341 4.740 -0.000 0.000 0.279 230 N C -1.019 174.350 175.510 -0.235 0.000 1.164 230 N CA 0.429 53.345 53.050 -0.224 0.000 0.982 230 N CB 1.570 39.858 38.487 -0.331 0.000 1.170 230 N HN 0.306 nan 8.380 nan 0.000 0.474 231 T N 1.477 115.802 114.554 -0.381 0.000 2.921 231 T HA 0.477 4.827 4.350 -0.000 0.000 0.297 231 T C -0.896 173.575 174.700 -0.382 0.000 1.013 231 T CA -0.429 61.537 62.100 -0.223 0.000 0.990 231 T CB 0.417 69.212 68.868 -0.122 0.000 1.023 231 T HN 0.157 nan 8.240 nan 0.000 0.447 232 F N 4.120 124.108 119.950 0.063 0.000 2.444 232 F HA 0.697 5.224 4.527 -0.000 0.000 0.342 232 F C 0.387 176.239 175.800 0.086 0.000 1.121 232 F CA -1.164 56.886 58.000 0.084 0.000 0.997 232 F CB 1.224 40.311 39.000 0.145 0.000 1.130 232 F HN 0.415 nan 8.300 nan 0.000 0.454 233 M N 1.757 121.463 119.600 0.176 0.000 2.619 233 M HA 0.711 5.191 4.480 -0.000 0.000 0.297 233 M C -1.545 174.833 176.300 0.131 0.000 1.229 233 M CA -0.933 54.452 55.300 0.142 0.000 0.860 233 M CB 2.758 35.410 32.600 0.088 0.000 1.741 233 M HN 0.175 nan 8.290 nan 0.000 0.462 234 K N 2.758 123.229 120.400 0.119 0.000 2.502 234 K HA 0.570 4.890 4.320 -0.000 0.000 0.254 234 K C -1.398 175.264 176.600 0.103 0.000 0.947 234 K CA -0.233 56.112 56.287 0.096 0.000 0.834 234 K CB 2.120 34.665 32.500 0.075 0.000 1.112 234 K HN 0.816 nan 8.250 nan 0.000 0.427 235 I N 3.559 124.197 120.570 0.112 0.000 2.291 235 I HA 0.158 4.328 4.170 -0.000 0.000 0.290 235 I C -0.040 176.131 176.117 0.090 0.000 1.050 235 I CA -0.943 60.438 61.300 0.136 0.000 1.245 235 I CB 0.982 39.099 38.000 0.194 0.000 1.405 235 I HN 0.030 nan 8.210 nan 0.000 0.478 236 V N 6.042 126.006 119.914 0.083 0.000 2.427 236 V HA 0.589 4.709 4.120 -0.000 0.000 0.286 236 V C 0.238 176.412 176.094 0.133 0.000 1.034 236 V CA -0.107 62.246 62.300 0.090 0.000 0.893 236 V CB 1.446 33.331 31.823 0.103 0.000 0.982 236 V HN 0.939 nan 8.190 nan 0.000 0.452 237 S N 3.844 119.644 115.700 0.165 0.000 2.636 237 S HA 0.465 4.935 4.470 -0.000 0.000 0.268 237 S C 0.347 175.103 174.600 0.260 0.000 1.159 237 S CA -1.005 57.306 58.200 0.185 0.000 0.815 237 S CB 1.629 64.904 63.200 0.126 0.000 1.130 237 S HN 0.351 nan 8.310 nan 0.000 0.471 238 K N 1.511 122.035 120.400 0.207 0.000 2.089 238 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 238 K C 2.301 179.055 176.600 0.257 0.000 1.048 238 K CA 2.249 58.667 56.287 0.219 0.000 0.926 238 K CB -0.886 31.680 32.500 0.111 0.000 0.714 238 K HN 0.821 nan 8.250 nan 0.000 0.448 239 R N 0.199 120.791 120.500 0.153 0.000 2.115 239 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 239 R C 1.501 177.846 176.300 0.075 0.000 1.133 239 R CA 1.723 57.884 56.100 0.101 0.000 0.935 239 R CB -0.463 29.872 30.300 0.058 0.000 0.853 239 R HN 0.258 nan 8.270 nan 0.000 0.433 240 G N -0.124 108.666 108.800 -0.016 0.000 2.452 240 G HA2 0.351 4.311 3.960 -0.000 0.000 0.224 240 G HA3 0.351 4.311 3.960 -0.000 0.000 0.224 240 G C -1.558 173.148 174.900 -0.324 0.000 1.208 240 G CA -0.534 44.375 45.100 -0.319 0.000 0.946 240 G HN 0.110 nan 8.290 nan 0.000 0.481 241 I N 1.363 121.759 120.570 -0.290 0.000 2.439 241 I HA 0.397 4.567 4.170 -0.000 0.000 0.285 241 I C -0.527 175.553 176.117 -0.062 0.000 1.021 241 I CA -0.413 60.794 61.300 -0.156 0.000 1.091 241 I CB 2.066 39.964 38.000 -0.171 0.000 1.242 241 I HN 0.495 nan 8.210 nan 0.000 0.439 242 E N 6.301 126.500 120.200 -0.001 0.000 2.175 242 E HA 0.303 4.653 4.350 -0.000 0.000 0.278 242 E C -0.821 175.810 176.600 0.052 0.000 0.969 242 E CA -0.551 55.868 56.400 0.031 0.000 0.796 242 E CB 1.315 31.052 29.700 0.062 0.000 1.104 242 E HN 0.511 nan 8.360 nan 0.000 0.395 243 E N 2.457 122.686 120.200 0.047 0.000 2.227 243 E HA 0.331 4.681 4.350 -0.000 0.000 0.282 243 E C -1.067 175.573 176.600 0.067 0.000 1.015 243 E CA -0.595 55.843 56.400 0.063 0.000 0.823 243 E CB 1.799 31.534 29.700 0.057 0.000 1.081 243 E HN 0.188 nan 8.360 nan 0.000 0.396 244 V N 3.235 123.195 119.914 0.076 0.000 2.760 244 V HA 0.354 4.474 4.120 -0.000 0.000 0.309 244 V C -0.391 175.701 176.094 -0.002 0.000 1.077 244 V CA -0.993 61.338 62.300 0.051 0.000 0.910 244 V CB 1.977 33.855 31.823 0.092 0.000 1.008 244 V HN 0.543 nan 8.190 nan 0.000 0.424 245 K N 2.906 123.267 120.400 -0.064 0.000 2.203 245 K HA 0.866 5.186 4.320 -0.000 0.000 0.251 245 K C -1.865 174.591 176.600 -0.242 0.000 0.944 245 K CA -0.652 55.513 56.287 -0.204 0.000 0.829 245 K CB 1.917 34.295 32.500 -0.204 0.000 1.125 245 K HN 0.495 nan 8.250 nan 0.000 0.430 246 L N 2.182 123.196 121.223 -0.348 0.000 2.424 246 L HA 0.458 4.798 4.340 -0.000 0.000 0.258 246 L C -1.432 175.245 176.870 -0.322 0.000 0.995 246 L CA -0.507 54.122 54.840 -0.351 0.000 0.821 246 L CB 2.267 44.038 42.059 -0.480 0.000 1.383 246 L HN 0.803 nan 8.230 nan 0.000 0.410 247 N N 0.218 118.745 118.700 -0.288 0.000 2.269 247 N HA 0.358 5.098 4.740 -0.000 0.000 0.304 247 N C 0.492 175.906 175.510 -0.160 0.000 1.072 247 N CA -0.454 52.479 53.050 -0.195 0.000 0.802 247 N CB 2.152 40.548 38.487 -0.152 0.000 1.348 247 N HN 0.434 nan 8.380 nan 0.000 0.484 248 V N 2.615 122.514 119.914 -0.025 0.000 2.453 248 V HA -0.238 3.882 4.120 -0.000 0.000 0.252 248 V C 1.576 177.710 176.094 0.066 0.000 1.068 248 V CA 2.472 64.858 62.300 0.143 0.000 1.070 248 V CB -0.730 31.143 31.823 0.084 0.000 0.664 248 V HN 0.906 nan 8.190 nan 0.000 0.461 249 T N 0.008 114.539 114.554 -0.039 0.000 2.778 249 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 249 T C 1.362 175.999 174.700 -0.105 0.000 1.050 249 T CA 1.684 63.748 62.100 -0.060 0.000 1.137 249 T CB -0.457 68.372 68.868 -0.064 0.000 0.860 249 T HN 0.655 nan 8.240 nan 0.000 0.468 250 D N 0.290 120.565 120.400 -0.209 0.000 2.392 250 D HA -0.010 4.630 4.640 -0.000 0.000 0.228 250 D C 0.819 176.914 176.300 -0.343 0.000 1.003 250 D CA 0.573 54.401 54.000 -0.288 0.000 0.917 250 D CB -0.164 40.409 40.800 -0.380 0.000 0.890 250 D HN 0.443 nan 8.370 nan 0.000 0.532 251 F N -0.027 119.844 119.950 -0.131 0.000 2.727 251 F HA 0.267 4.794 4.527 0.000 0.000 0.302 251 F C 1.824 177.441 175.800 -0.304 0.000 1.097 251 F CA -0.093 57.787 58.000 -0.200 0.000 1.330 251 F CB 0.294 39.094 39.000 -0.333 0.000 1.084 251 F HN -0.032 nan 8.300 nan 0.000 0.578 252 G N 1.688 110.454 108.800 -0.056 0.000 2.147 252 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 252 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 252 G C 0.196 175.036 174.900 -0.100 0.000 1.005 252 G CA 0.504 45.568 45.100 -0.059 0.000 0.713 252 G HN 0.497 nan 8.290 nan 0.000 0.515 253 I N -4.035 116.465 120.570 -0.117 0.000 3.322 253 I HA 0.904 5.074 4.170 -0.000 0.000 0.313 253 I C 0.060 176.157 176.117 -0.033 0.000 1.129 253 I CA -1.367 59.880 61.300 -0.088 0.000 0.963 253 I CB 1.758 39.666 38.000 -0.154 0.000 1.273 253 I HN -0.038 nan 8.210 nan 0.000 0.473 254 S N 1.443 117.141 115.700 -0.004 0.000 2.565 254 S HA 0.537 5.007 4.470 -0.000 0.000 0.290 254 S C -2.466 172.138 174.600 0.006 0.000 1.150 254 S CA -0.939 57.264 58.200 0.004 0.000 1.058 254 S CB 1.101 64.312 63.200 0.020 0.000 1.032 254 S HN 0.468 nan 8.310 nan 0.000 0.510 255 P HA 0.045 nan 4.420 nan 0.000 0.263 255 P C -0.812 176.460 177.300 -0.046 0.000 1.175 255 P CA 0.440 63.521 63.100 -0.031 0.000 0.761 255 P CB 0.127 31.802 31.700 -0.042 0.000 0.794 256 I N 5.632 126.159 120.570 -0.072 0.000 2.472 256 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 256 I C -1.755 174.227 176.117 -0.225 0.000 1.016 256 I CA -2.346 58.872 61.300 -0.138 0.000 1.348 256 I CB 1.032 38.972 38.000 -0.100 0.000 1.417 256 I HN 0.209 nan 8.210 nan 0.000 0.521 257 P HA 0.145 nan 4.420 nan 0.000 0.281 257 P C 0.711 177.864 177.300 -0.245 0.000 1.286 257 P CA -0.058 62.887 63.100 -0.260 0.000 0.772 257 P CB 1.242 32.773 31.700 -0.282 0.000 0.862 258 I N 2.665 123.113 120.570 -0.202 0.000 2.502 258 I HA -0.313 3.857 4.170 -0.000 0.000 0.258 258 I C 1.491 177.509 176.117 -0.164 0.000 1.172 258 I CA 1.540 62.716 61.300 -0.207 0.000 1.430 258 I CB 0.132 38.028 38.000 -0.173 0.000 1.086 258 I HN 0.238 nan 8.210 nan 0.000 0.440 259 E N 0.966 121.085 120.200 -0.135 0.000 2.058 259 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 259 E C 1.901 178.445 176.600 -0.093 0.000 0.997 259 E CA 1.406 57.747 56.400 -0.099 0.000 0.801 259 E CB -0.209 29.441 29.700 -0.083 0.000 0.746 259 E HN 0.430 nan 8.360 nan 0.000 0.450 260 K N 0.070 120.402 120.400 -0.114 0.000 2.555 260 K HA 0.049 4.369 4.320 -0.000 0.000 0.193 260 K C 0.998 177.560 176.600 -0.063 0.000 1.032 260 K CA 0.419 56.662 56.287 -0.074 0.000 1.004 260 K CB 0.136 32.598 32.500 -0.063 0.000 0.804 260 K HN 0.150 nan 8.250 nan 0.000 0.496 261 L N 0.686 121.842 121.223 -0.112 0.000 2.693 261 L HA 0.263 4.603 4.340 -0.000 0.000 0.235 261 L C 0.264 177.094 176.870 -0.066 0.000 1.127 261 L CA -0.177 54.595 54.840 -0.113 0.000 0.914 261 L CB 0.298 42.166 42.059 -0.319 0.000 1.193 261 L HN 0.051 nan 8.230 nan 0.000 0.502 262 I N 0.251 120.785 120.570 -0.059 0.000 2.331 262 I HA 0.261 4.431 4.170 -0.000 0.000 0.292 262 I C -0.236 175.868 176.117 -0.023 0.000 0.998 262 I CA -0.393 60.885 61.300 -0.037 0.000 1.267 262 I CB 2.051 40.025 38.000 -0.043 0.000 1.386 262 I HN -0.249 nan 8.210 nan 0.000 0.476 263 V N 5.373 125.280 119.914 -0.012 0.000 2.850 263 V HA 0.328 4.448 4.120 -0.000 0.000 0.315 263 V C 0.093 176.179 176.094 -0.013 0.000 1.064 263 V CA -0.503 61.789 62.300 -0.013 0.000 0.979 263 V CB 2.066 33.882 31.823 -0.011 0.000 1.039 263 V HN 0.952 nan 8.190 nan 0.000 0.452 264 N N 0.458 119.150 118.700 -0.014 0.000 2.377 264 N HA 0.272 5.012 4.740 -0.000 0.000 0.259 264 N C -0.591 174.912 175.510 -0.011 0.000 1.332 264 N CA 0.207 53.250 53.050 -0.012 0.000 0.877 264 N CB 0.970 39.450 38.487 -0.012 0.000 1.299 264 N HN 0.708 nan 8.380 nan 0.000 0.501 265 S N -2.600 113.093 115.700 -0.013 0.000 2.712 265 S HA 0.523 4.993 4.470 -0.000 0.000 0.279 265 S C 0.243 174.831 174.600 -0.020 0.000 1.025 265 S CA -0.389 57.803 58.200 -0.013 0.000 0.861 265 S CB 0.301 63.493 63.200 -0.013 0.000 1.091 265 S HN 0.293 nan 8.310 nan 0.000 0.457 266 A N 1.229 124.036 122.820 -0.021 0.000 1.933 266 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 266 A C 1.945 179.506 177.584 -0.040 0.000 1.175 266 A CA 2.026 54.044 52.037 -0.032 0.000 0.628 266 A CB -1.164 17.817 19.000 -0.031 0.000 0.814 266 A HN 1.000 nan 8.150 nan 0.000 0.444 267 E N -0.344 119.837 120.200 -0.032 0.000 2.072 267 E HA -0.249 4.101 4.350 -0.000 0.000 0.191 267 E C 1.679 178.255 176.600 -0.041 0.000 0.985 267 E CA 1.301 57.680 56.400 -0.035 0.000 0.801 267 E CB -0.198 29.486 29.700 -0.026 0.000 0.750 267 E HN 0.546 nan 8.360 nan 0.000 0.452 268 D N -0.271 120.109 120.400 -0.034 0.000 2.149 268 D HA -0.168 4.472 4.640 -0.000 0.000 0.198 268 D C 1.967 178.240 176.300 -0.045 0.000 0.990 268 D CA 1.411 55.390 54.000 -0.034 0.000 0.839 268 D CB -0.264 40.521 40.800 -0.026 0.000 0.948 268 D HN 0.104 nan 8.370 nan 0.000 0.460 269 S N -0.966 114.706 115.700 -0.047 0.000 2.343 269 S HA -0.158 4.312 4.470 -0.000 0.000 0.219 269 S C 2.124 176.668 174.600 -0.092 0.000 1.033 269 S CA 1.693 59.858 58.200 -0.059 0.000 1.014 269 S CB -0.714 62.453 63.200 -0.054 0.000 0.915 269 S HN 0.381 nan 8.310 nan 0.000 0.435 270 A N 1.559 124.321 122.820 -0.095 0.000 1.884 270 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 270 A C 2.162 179.664 177.584 -0.136 0.000 1.197 270 A CA 1.945 53.908 52.037 -0.122 0.000 0.637 270 A CB -1.040 17.906 19.000 -0.091 0.000 0.827 270 A HN 0.641 nan 8.150 nan 0.000 0.450 271 I N -0.473 120.039 120.570 -0.096 0.000 2.208 271 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 271 I C 2.472 178.526 176.117 -0.105 0.000 1.097 271 I CA 1.715 62.963 61.300 -0.087 0.000 1.363 271 I CB -0.292 37.675 38.000 -0.056 0.000 1.051 271 I HN 0.339 nan 8.210 nan 0.000 0.413 272 K N 0.668 121.010 120.400 -0.097 0.000 2.057 272 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 272 K C 2.102 178.603 176.600 -0.165 0.000 1.049 272 K CA 1.416 57.648 56.287 -0.092 0.000 0.931 272 K CB -0.229 32.237 32.500 -0.056 0.000 0.714 272 K HN 0.333 nan 8.250 nan 0.000 0.440 273 I N 0.853 121.273 120.570 -0.250 0.000 2.142 273 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 273 I C 2.364 178.064 176.117 -0.696 0.000 1.078 273 I CA 1.066 62.070 61.300 -0.492 0.000 1.343 273 I CB -0.308 37.379 38.000 -0.523 0.000 1.046 273 I HN -0.087 nan 8.210 nan 0.000 0.405 274 V N 1.065 120.710 119.914 -0.449 0.000 2.287 274 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 274 V C 2.568 178.578 176.094 -0.140 0.000 1.053 274 V CA 1.901 64.026 62.300 -0.290 0.000 1.027 274 V CB -0.818 30.921 31.823 -0.139 0.000 0.646 274 V HN 0.388 nan 8.190 nan 0.000 0.447 275 R N 0.372 120.806 120.500 -0.112 0.000 2.091 275 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 275 R C 2.446 178.733 176.300 -0.022 0.000 1.136 275 R CA 1.569 57.641 56.100 -0.048 0.000 0.959 275 R CB -0.787 29.488 30.300 -0.042 0.000 0.856 275 R HN 0.539 nan 8.270 nan 0.000 0.437 276 A N 1.193 123.977 122.820 -0.059 0.000 1.908 276 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 276 A C 2.061 179.747 177.584 0.170 0.000 1.181 276 A CA 1.262 53.308 52.037 0.015 0.000 0.627 276 A CB -0.818 18.166 19.000 -0.027 0.000 0.818 276 A HN 0.309 nan 8.150 nan 0.000 0.445 277 F N -0.710 119.212 119.950 -0.046 0.000 2.293 277 F HA -0.032 4.495 4.527 0.000 0.000 0.300 277 F C 1.672 177.442 175.800 -0.050 0.000 1.086 277 F CA 0.297 58.263 58.000 -0.056 0.000 1.375 277 F CB -0.094 38.869 39.000 -0.061 0.000 1.045 277 F HN 0.112 nan 8.300 nan 0.000 0.516 278 L N -0.164 121.149 121.223 0.150 0.000 2.599 278 L HA 0.159 4.499 4.340 -0.000 0.000 0.230 278 L C 1.618 178.510 176.870 0.036 0.000 1.141 278 L CA 0.513 55.393 54.840 0.068 0.000 0.877 278 L CB -0.600 41.482 42.059 0.039 0.000 1.009 278 L HN 0.339 nan 8.230 nan 0.000 0.447 279 G N 0.314 109.138 108.800 0.040 0.000 2.155 279 G HA2 -0.323 3.638 3.960 -0.000 0.000 0.257 279 G HA3 -0.323 3.638 3.960 -0.000 0.000 0.257 279 G C 0.779 175.679 174.900 -0.000 0.000 0.983 279 G CA 0.249 45.356 45.100 0.011 0.000 0.676 279 G HN 0.435 nan 8.290 nan 0.000 0.528 280 K N 0.038 120.440 120.400 0.004 0.000 2.493 280 K HA 0.235 4.555 4.320 -0.000 0.000 0.207 280 K C -0.142 176.452 176.600 -0.011 0.000 1.033 280 K CA 0.140 56.423 56.287 -0.007 0.000 1.161 280 K CB 0.519 33.016 32.500 -0.005 0.000 0.873 280 K HN 0.220 nan 8.250 nan 0.000 0.491 281 D N 0.829 121.222 120.400 -0.011 0.000 2.881 281 D HA 0.019 4.659 4.640 -0.000 0.000 0.238 281 D C 0.510 176.803 176.300 -0.012 0.000 1.368 281 D CA 0.039 54.034 54.000 -0.008 0.000 0.871 281 D CB 0.479 41.279 40.800 0.000 0.000 1.516 281 D HN -0.169 nan 8.370 nan 0.000 0.544 282 E N 0.166 120.323 120.200 -0.073 0.000 2.118 282 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 282 E C 1.304 177.863 176.600 -0.067 0.000 0.992 282 E CA 0.976 57.316 56.400 -0.101 0.000 0.804 282 E CB 0.097 29.682 29.700 -0.192 0.000 0.741 282 E HN 0.602 nan 8.360 nan 0.000 0.458 283 H N -0.305 118.785 119.070 0.034 0.000 2.387 283 H HA -0.044 4.512 4.556 -0.000 0.000 0.299 283 H C 2.280 177.646 175.328 0.064 0.000 1.090 283 H CA 0.937 57.005 56.048 0.033 0.000 1.332 283 H CB -0.167 29.594 29.762 -0.002 0.000 1.386 283 H HN 0.003 nan 8.280 nan 0.000 0.516 284 V N 0.862 120.880 119.914 0.174 0.000 2.453 284 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 284 V C 2.712 178.903 176.094 0.161 0.000 1.048 284 V CA 1.239 63.637 62.300 0.164 0.000 1.049 284 V CB -0.830 31.041 31.823 0.081 0.000 0.672 284 V HN 0.431 nan 8.190 nan 0.000 0.457 285 A N -0.070 122.817 122.820 0.112 0.000 1.930 285 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 285 A C 2.131 179.785 177.584 0.116 0.000 1.175 285 A CA 1.741 53.837 52.037 0.098 0.000 0.627 285 A CB -0.356 18.681 19.000 0.061 0.000 0.815 285 A HN 0.642 nan 8.150 nan 0.000 0.443 286 E N -1.473 118.831 120.200 0.173 0.000 2.152 286 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 286 E C 1.714 178.469 176.600 0.259 0.000 0.983 286 E CA 0.923 57.481 56.400 0.264 0.000 0.818 286 E CB -0.228 29.619 29.700 0.245 0.000 0.758 286 E HN 0.641 nan 8.360 nan 0.000 0.467 287 F N 1.645 121.621 119.950 0.044 0.000 2.186 287 F HA -0.079 4.448 4.527 -0.000 0.000 0.299 287 F C 1.852 177.640 175.800 -0.020 0.000 1.090 287 F CA 0.958 58.954 58.000 -0.007 0.000 1.307 287 F CB -0.150 38.849 39.000 -0.003 0.000 1.019 287 F HN -0.099 nan 8.300 nan 0.000 0.489 288 I N 0.018 120.565 120.570 -0.039 0.000 2.252 288 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 288 I C 2.275 178.330 176.117 -0.104 0.000 1.102 288 I CA 1.279 62.499 61.300 -0.134 0.000 1.385 288 I CB -0.496 37.506 38.000 0.003 0.000 1.064 288 I HN 0.019 nan 8.210 nan 0.000 0.414 289 K N 0.952 121.327 120.400 -0.042 0.000 2.217 289 K HA -0.087 4.233 4.320 -0.000 0.000 0.202 289 K C 2.031 178.612 176.600 -0.032 0.000 1.051 289 K CA 1.291 57.529 56.287 -0.083 0.000 0.952 289 K CB -0.134 32.202 32.500 -0.273 0.000 0.736 289 K HN 0.489 nan 8.250 nan 0.000 0.453 290 I N -1.764 118.736 120.570 -0.116 0.000 2.761 290 I HA -0.103 4.067 4.170 -0.000 0.000 0.261 290 I C 1.512 177.332 176.117 -0.495 0.000 1.198 290 I CA 1.001 61.921 61.300 -0.632 0.000 1.482 290 I CB -0.105 37.391 38.000 -0.840 0.000 1.100 290 I HN 0.005 nan 8.210 nan 0.000 0.445 291 N N 1.435 119.974 118.700 -0.269 0.000 2.278 291 N HA -0.059 4.681 4.740 -0.000 0.000 0.181 291 N C 1.804 177.281 175.510 -0.055 0.000 1.023 291 N CA 1.839 54.784 53.050 -0.176 0.000 0.862 291 N CB -0.258 38.075 38.487 -0.256 0.000 1.003 291 N HN 0.332 nan 8.380 nan 0.000 0.431 292 T N 1.844 116.369 114.554 -0.048 0.000 2.699 292 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 292 T C 1.997 176.764 174.700 0.111 0.000 1.036 292 T CA 1.425 63.542 62.100 0.028 0.000 1.147 292 T CB -0.356 68.516 68.868 0.006 0.000 0.862 292 T HN 0.321 nan 8.240 nan 0.000 0.446 293 A N 1.013 123.908 122.820 0.126 0.000 1.892 293 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 293 A C 2.607 180.437 177.584 0.409 0.000 1.188 293 A CA 1.934 54.147 52.037 0.294 0.000 0.631 293 A CB -1.121 18.118 19.000 0.399 0.000 0.822 293 A HN 0.392 nan 8.150 nan 0.000 0.447 294 V N -0.333 119.794 119.914 0.355 0.000 2.358 294 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 294 V C 3.042 179.356 176.094 0.366 0.000 1.047 294 V CA 1.864 64.419 62.300 0.425 0.000 1.035 294 V CB -1.371 30.591 31.823 0.232 0.000 0.658 294 V HN 0.636 nan 8.190 nan 0.000 0.452 295 A N -0.104 122.853 122.820 0.229 0.000 1.908 295 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 295 A C 2.113 179.801 177.584 0.174 0.000 1.181 295 A CA 1.763 53.908 52.037 0.180 0.000 0.627 295 A CB -0.586 18.488 19.000 0.125 0.000 0.818 295 A HN 0.402 nan 8.150 nan 0.000 0.445 296 L N -1.944 119.393 121.223 0.190 0.000 2.191 296 L HA -0.056 4.284 4.340 -0.000 0.000 0.212 296 L C 2.145 179.096 176.870 0.135 0.000 1.103 296 L CA 1.340 56.262 54.840 0.137 0.000 0.769 296 L CB -1.269 40.890 42.059 0.167 0.000 0.908 296 L HN 0.504 nan 8.230 nan 0.000 0.438 297 F N 0.219 120.227 119.950 0.097 0.000 2.163 297 F HA -0.123 4.404 4.527 -0.000 0.000 0.297 297 F C 2.365 178.192 175.800 0.045 0.000 1.094 297 F CA 1.105 59.138 58.000 0.055 0.000 1.290 297 F CB -0.396 38.686 39.000 0.136 0.000 1.017 297 F HN 0.069 nan 8.300 nan 0.000 0.483 298 A N 0.273 123.197 122.820 0.174 0.000 1.940 298 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 298 A C 2.121 179.681 177.584 -0.039 0.000 1.176 298 A CA 1.739 53.837 52.037 0.102 0.000 0.631 298 A CB -1.208 17.905 19.000 0.188 0.000 0.814 298 A HN 0.457 nan 8.150 nan 0.000 0.446 299 L N -0.645 120.505 121.223 -0.123 0.000 2.599 299 L HA 0.004 4.344 4.340 -0.000 0.000 0.230 299 L C -0.186 176.517 176.870 -0.279 0.000 1.141 299 L CA 0.215 54.870 54.840 -0.308 0.000 0.877 299 L CB -0.476 41.436 42.059 -0.245 0.000 1.009 299 L HN 0.375 nan 8.230 nan 0.000 0.447 300 D N 0.026 120.258 120.400 -0.279 0.000 2.837 300 D HA -0.187 4.453 4.640 -0.000 0.000 0.230 300 D C 1.130 177.284 176.300 -0.243 0.000 1.152 300 D CA 0.403 54.215 54.000 -0.313 0.000 0.736 300 D CB -0.426 40.231 40.800 -0.238 0.000 1.084 300 D HN 0.317 nan 8.370 nan 0.000 0.429 301 R N -0.320 120.047 120.500 -0.221 0.000 2.246 301 R HA 0.100 4.440 4.340 -0.000 0.000 0.199 301 R C 1.081 177.219 176.300 -0.270 0.000 0.984 301 R CA 0.598 56.551 56.100 -0.245 0.000 1.015 301 R CB 0.357 30.497 30.300 -0.267 0.000 0.930 301 R HN 0.371 nan 8.270 nan 0.000 0.475 302 V N -4.684 115.129 119.914 -0.167 0.000 2.962 302 V HA 0.712 4.832 4.120 -0.000 0.000 0.313 302 V C 1.057 177.152 176.094 0.002 0.000 1.099 302 V CA -0.687 61.567 62.300 -0.077 0.000 0.971 302 V CB 1.681 33.520 31.823 0.027 0.000 1.028 302 V HN 0.017 nan 8.190 nan 0.000 0.430 303 G N 0.953 109.767 108.800 0.024 0.000 2.511 303 G HA2 0.243 4.203 3.960 -0.000 0.000 0.217 303 G HA3 0.243 4.203 3.960 -0.000 0.000 0.217 303 G C 0.268 175.255 174.900 0.145 0.000 1.133 303 G CA 1.074 46.205 45.100 0.052 0.000 0.792 303 G HN 1.170 nan 8.290 nan 0.000 0.539 304 D N -2.281 118.166 120.400 0.079 0.000 2.779 304 D HA 0.115 4.755 4.640 -0.000 0.000 0.331 304 D C 0.371 176.524 176.300 -0.244 0.000 1.331 304 D CA -0.838 53.023 54.000 -0.232 0.000 0.866 304 D CB -0.196 40.484 40.800 -0.201 0.000 1.409 304 D HN -0.020 nan 8.370 nan 0.000 0.486 305 F N 0.493 120.357 119.950 -0.144 0.000 2.186 305 F HA 0.018 4.545 4.527 0.000 0.000 0.299 305 F C 2.688 178.585 175.800 0.161 0.000 1.090 305 F CA 0.492 58.482 58.000 -0.018 0.000 1.307 305 F CB -0.106 38.719 39.000 -0.291 0.000 1.019 305 F HN -0.041 nan 8.300 nan 0.000 0.489 306 R N 0.549 121.178 120.500 0.215 0.000 2.083 306 R HA -0.207 4.133 4.340 -0.000 0.000 0.237 306 R C 2.063 178.527 176.300 0.273 0.000 1.137 306 R CA 1.692 57.931 56.100 0.231 0.000 0.951 306 R CB -0.739 29.631 30.300 0.117 0.000 0.851 306 R HN 0.391 nan 8.270 nan 0.000 0.434 307 E N -0.181 120.137 120.200 0.197 0.000 2.110 307 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 307 E C 2.010 178.761 176.600 0.252 0.000 0.988 307 E CA 1.164 57.677 56.400 0.189 0.000 0.804 307 E CB -0.160 29.608 29.700 0.114 0.000 0.745 307 E HN 0.442 nan 8.360 nan 0.000 0.458 308 G N -0.232 108.747 108.800 0.297 0.000 2.408 308 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 308 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 308 G C 1.340 176.440 174.900 0.333 0.000 1.150 308 G CA 0.851 46.151 45.100 0.334 0.000 0.776 308 G HN 0.362 nan 8.290 nan 0.000 0.542 309 Y N 1.488 121.946 120.300 0.264 0.000 2.200 309 Y HA -0.031 4.518 4.550 -0.000 0.000 0.290 309 Y C 2.762 178.726 175.900 0.108 0.000 1.137 309 Y CA 2.007 60.205 58.100 0.163 0.000 1.163 309 Y CB -0.055 38.536 38.460 0.219 0.000 0.988 309 Y HN 0.367 nan 8.280 nan 0.000 0.518 310 E N -1.279 119.032 120.200 0.185 0.000 2.077 310 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 310 E C 1.832 178.427 176.600 -0.008 0.000 0.989 310 E CA 1.514 57.947 56.400 0.056 0.000 0.800 310 E CB -0.475 29.326 29.700 0.168 0.000 0.746 310 E HN 0.575 nan 8.360 nan 0.000 0.452 311 Y N 1.037 121.348 120.300 0.018 0.000 2.263 311 Y HA -0.099 4.451 4.550 0.000 0.000 0.292 311 Y C 2.262 178.144 175.900 -0.030 0.000 1.130 311 Y CA 1.098 59.243 58.100 0.075 0.000 1.179 311 Y CB -0.244 38.274 38.460 0.097 0.000 0.998 311 Y HN -0.006 nan 8.280 nan 0.000 0.532 312 A N -0.564 122.258 122.820 0.003 0.000 2.070 312 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 312 A C 1.808 179.224 177.584 -0.279 0.000 1.159 312 A CA 1.908 53.869 52.037 -0.126 0.000 0.656 312 A CB -0.927 17.996 19.000 -0.128 0.000 0.800 312 A HN 0.626 nan 8.150 nan 0.000 0.453 313 D N -1.431 118.734 120.400 -0.392 0.000 2.103 313 D HA -0.162 4.478 4.640 -0.000 0.000 0.199 313 D C 1.778 177.836 176.300 -0.404 0.000 0.978 313 D CA 1.143 54.876 54.000 -0.444 0.000 0.829 313 D CB -0.108 40.377 40.800 -0.527 0.000 0.981 313 D HN 0.564 nan 8.370 nan 0.000 0.464 314 H N -0.223 118.692 119.070 -0.258 0.000 2.491 314 H HA -0.014 4.542 4.556 -0.000 0.000 0.290 314 H C 2.120 177.276 175.328 -0.288 0.000 1.050 314 H CA 0.703 56.589 56.048 -0.270 0.000 1.309 314 H CB -0.005 29.554 29.762 -0.337 0.000 1.392 314 H HN 0.310 nan 8.280 nan 0.000 0.554 315 L N -0.161 120.927 121.223 -0.224 0.000 2.162 315 L HA -0.025 4.315 4.340 -0.000 0.000 0.205 315 L C 2.561 179.272 176.870 -0.264 0.000 1.086 315 L CA 0.472 55.177 54.840 -0.225 0.000 0.778 315 L CB -0.162 41.779 42.059 -0.197 0.000 0.928 315 L HN 0.110 nan 8.230 nan 0.000 0.446 316 I N 0.195 120.604 120.570 -0.268 0.000 2.454 316 I HA -0.262 3.908 4.170 -0.000 0.000 0.254 316 I C 2.261 178.193 176.117 -0.307 0.000 1.156 316 I CA 1.269 62.371 61.300 -0.330 0.000 1.433 316 I CB 0.060 37.946 38.000 -0.190 0.000 1.082 316 I HN 0.327 nan 8.210 nan 0.000 0.432 317 E N 0.430 120.504 120.200 -0.210 0.000 2.204 317 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 317 E C 1.313 177.815 176.600 -0.162 0.000 0.989 317 E CA 0.861 57.171 56.400 -0.150 0.000 0.824 317 E CB 0.068 29.708 29.700 -0.099 0.000 0.756 317 E HN 0.522 nan 8.360 nan 0.000 0.477 318 K N -0.124 120.155 120.400 -0.201 0.000 2.373 318 K HA 0.207 4.527 4.320 -0.000 0.000 0.202 318 K C 1.552 178.000 176.600 -0.252 0.000 1.025 318 K CA -0.098 56.080 56.287 -0.180 0.000 1.115 318 K CB 0.854 33.267 32.500 -0.144 0.000 0.858 318 K HN -0.142 nan 8.250 nan 0.000 0.525 319 S N 1.147 116.594 115.700 -0.421 0.000 2.414 319 S HA -0.046 4.424 4.470 -0.000 0.000 0.227 319 S C 1.612 175.918 174.600 -0.490 0.000 1.022 319 S CA 0.505 58.320 58.200 -0.641 0.000 0.958 319 S CB -0.015 62.417 63.200 -1.281 0.000 0.797 319 S HN 0.227 nan 8.310 nan 0.000 0.493 320 L N 2.360 123.405 121.223 -0.297 0.000 2.093 320 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 320 L C 1.534 178.391 176.870 -0.022 0.000 1.085 320 L CA 1.795 56.647 54.840 0.020 0.000 0.755 320 L CB -0.675 41.443 42.059 0.098 0.000 0.904 320 L HN 0.107 nan 8.230 nan 0.000 0.435 321 D N -0.339 120.019 120.400 -0.069 0.000 2.084 321 D HA -0.212 4.428 4.640 -0.000 0.000 0.196 321 D C 2.055 178.322 176.300 -0.055 0.000 0.985 321 D CA 1.245 55.216 54.000 -0.049 0.000 0.826 321 D CB -0.012 40.755 40.800 -0.056 0.000 0.978 321 D HN 0.168 nan 8.370 nan 0.000 0.456 322 K N 1.272 121.614 120.400 -0.097 0.000 2.044 322 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 322 K C 2.099 178.645 176.600 -0.090 0.000 1.049 322 K CA 0.793 57.019 56.287 -0.100 0.000 0.927 322 K CB -0.839 31.568 32.500 -0.155 0.000 0.713 322 K HN 0.087 nan 8.250 nan 0.000 0.443 323 L N 1.489 122.660 121.223 -0.086 0.000 2.042 323 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 323 L C 2.035 178.903 176.870 -0.003 0.000 1.076 323 L CA 2.111 56.923 54.840 -0.047 0.000 0.749 323 L CB -1.009 41.084 42.059 0.058 0.000 0.893 323 L HN 0.454 nan 8.230 nan 0.000 0.432 324 N N -0.235 118.469 118.700 0.007 0.000 2.149 324 N HA -0.267 4.473 4.740 -0.000 0.000 0.188 324 N C 1.767 177.291 175.510 0.023 0.000 1.019 324 N CA 1.721 54.782 53.050 0.018 0.000 0.857 324 N CB 0.005 38.498 38.487 0.011 0.000 0.997 324 N HN 0.790 nan 8.380 nan 0.000 0.426 325 E N 0.507 120.716 120.200 0.015 0.000 2.076 325 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 325 E C 2.239 178.874 176.600 0.058 0.000 0.979 325 E CA 0.579 56.996 56.400 0.028 0.000 0.807 325 E CB -0.474 29.237 29.700 0.018 0.000 0.761 325 E HN 0.344 nan 8.360 nan 0.000 0.454 326 I N 1.212 121.822 120.570 0.067 0.000 2.151 326 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 326 I C 2.543 178.784 176.117 0.205 0.000 1.080 326 I CA 1.383 62.774 61.300 0.151 0.000 1.339 326 I CB -0.197 37.855 38.000 0.087 0.000 1.039 326 I HN 0.215 nan 8.210 nan 0.000 0.409 327 I N 0.124 120.789 120.570 0.158 0.000 2.617 327 I HA -0.196 3.974 4.170 -0.000 0.000 0.256 327 I C 2.635 178.788 176.117 0.061 0.000 1.167 327 I CA 1.165 62.552 61.300 0.145 0.000 1.469 327 I CB -0.199 37.877 38.000 0.126 0.000 1.098 327 I HN 0.302 nan 8.210 nan 0.000 0.436 328 S N 0.603 116.333 115.700 0.050 0.000 2.453 328 S HA -0.162 4.308 4.470 -0.000 0.000 0.231 328 S C 1.848 176.461 174.600 0.021 0.000 1.005 328 S CA 0.652 58.868 58.200 0.027 0.000 0.949 328 S CB -0.267 62.947 63.200 0.024 0.000 0.774 328 S HN 0.475 nan 8.310 nan 0.000 0.510 329 M N 1.057 120.678 119.600 0.036 0.000 2.431 329 M HA 0.372 4.852 4.480 -0.000 0.000 0.237 329 M C -0.093 176.206 176.300 -0.002 0.000 1.130 329 M CA 0.062 55.379 55.300 0.028 0.000 1.002 329 M CB 0.084 32.718 32.600 0.056 0.000 1.524 329 M HN 0.349 nan 8.290 nan 0.000 0.482 330 N N 0.439 119.113 118.700 -0.044 0.000 3.409 330 N HA 0.383 5.123 4.740 -0.000 0.000 0.169 330 N C -0.814 174.542 175.510 -0.257 0.000 1.443 330 N CA 0.465 53.417 53.050 -0.164 0.000 0.933 330 N CB 0.365 38.709 38.487 -0.238 0.000 1.669 330 N HN 0.363 nan 8.380 nan 0.000 0.640 331 G N 0.460 109.180 108.800 -0.133 0.000 2.356 331 G HA2 0.144 4.104 3.960 -0.000 0.000 0.266 331 G HA3 0.144 4.104 3.960 -0.000 0.000 0.266 331 G C -2.262 172.617 174.900 -0.036 0.000 1.312 331 G CA -0.685 44.356 45.100 -0.098 0.000 0.922 331 G HN 0.224 nan 8.290 nan 0.000 0.480 332 D N 0.411 120.804 120.400 -0.012 0.000 2.440 332 D HA 0.459 5.099 4.640 -0.000 0.000 0.239 332 D C 1.817 178.122 176.300 0.010 0.000 1.084 332 D CA 0.117 54.116 54.000 -0.002 0.000 0.843 332 D CB 1.627 42.425 40.800 -0.002 0.000 1.097 332 D HN 0.853 nan 8.370 nan 0.000 0.531 333 V N 2.218 122.138 119.914 0.010 0.000 2.427 333 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 333 V C 2.195 178.295 176.094 0.010 0.000 1.051 333 V CA 2.161 64.469 62.300 0.015 0.000 1.048 333 V CB -1.698 30.133 31.823 0.013 0.000 0.666 333 V HN 0.690 nan 8.190 nan 0.000 0.456 334 T N -1.727 112.830 114.554 0.006 0.000 2.778 334 T HA -0.278 4.072 4.350 -0.000 0.000 0.269 334 T C 1.886 176.588 174.700 0.003 0.000 1.050 334 T CA 2.026 64.128 62.100 0.004 0.000 1.137 334 T CB -0.612 68.257 68.868 0.002 0.000 0.860 334 T HN 0.571 nan 8.240 nan 0.000 0.468 335 K N 0.125 120.528 120.400 0.005 0.000 2.057 335 K HA 0.055 4.375 4.320 -0.000 0.000 0.206 335 K C 2.242 178.843 176.600 0.001 0.000 1.050 335 K CA 1.241 57.529 56.287 0.003 0.000 0.935 335 K CB -0.416 32.087 32.500 0.005 0.000 0.715 335 K HN 0.293 nan 8.250 nan 0.000 0.439 336 L N 2.118 123.345 121.223 0.007 0.000 2.042 336 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 336 L C 1.810 178.681 176.870 0.001 0.000 1.076 336 L CA 1.864 56.707 54.840 0.006 0.000 0.749 336 L CB -0.246 41.823 42.059 0.017 0.000 0.893 336 L HN 0.017 nan 8.230 nan 0.000 0.432 337 K N -1.360 119.042 120.400 0.003 0.000 2.057 337 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 337 K C 1.943 178.541 176.600 -0.002 0.000 1.049 337 K CA 1.781 58.069 56.287 0.002 0.000 0.931 337 K CB -0.521 31.980 32.500 0.003 0.000 0.714 337 K HN 0.374 nan 8.250 nan 0.000 0.440 338 T N 1.969 116.521 114.554 -0.004 0.000 2.720 338 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 338 T C 1.847 176.540 174.700 -0.011 0.000 1.037 338 T CA 0.960 63.057 62.100 -0.006 0.000 1.144 338 T CB -0.073 68.791 68.868 -0.006 0.000 0.864 338 T HN 0.060 nan 8.240 nan 0.000 0.444 339 I N 1.049 121.610 120.570 -0.014 0.000 2.179 339 I HA -0.104 4.066 4.170 -0.000 0.000 0.242 339 I C 2.585 178.689 176.117 -0.022 0.000 1.088 339 I CA 1.043 62.329 61.300 -0.024 0.000 1.357 339 I CB -1.518 36.462 38.000 -0.032 0.000 1.051 339 I HN 0.126 nan 8.210 nan 0.000 0.409 340 V N 0.743 120.649 119.914 -0.014 0.000 2.324 340 V HA -0.256 3.864 4.120 -0.000 0.000 0.250 340 V C 2.711 178.800 176.094 -0.008 0.000 1.060 340 V CA 1.488 63.783 62.300 -0.008 0.000 1.042 340 V CB -0.726 31.099 31.823 0.002 0.000 0.650 340 V HN 0.198 nan 8.190 nan 0.000 0.450 341 V N -0.325 119.584 119.914 -0.007 0.000 2.295 341 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 341 V C 2.295 178.383 176.094 -0.009 0.000 1.049 341 V CA 1.929 64.225 62.300 -0.007 0.000 1.024 341 V CB -0.716 31.103 31.823 -0.005 0.000 0.648 341 V HN 0.532 nan 8.190 nan 0.000 0.447 342 K N 0.845 121.237 120.400 -0.013 0.000 2.519 342 K HA -0.064 4.256 4.320 -0.000 0.000 0.196 342 K C 1.541 178.130 176.600 -0.018 0.000 1.041 342 K CA 1.359 57.637 56.287 -0.015 0.000 0.954 342 K CB -0.136 32.353 32.500 -0.018 0.000 0.774 342 K HN 0.658 nan 8.250 nan 0.000 0.480 343 S N -1.401 114.288 115.700 -0.018 0.000 2.730 343 S HA 0.219 4.689 4.470 -0.000 0.000 0.244 343 S C 0.298 174.890 174.600 -0.014 0.000 1.022 343 S CA -0.788 57.400 58.200 -0.021 0.000 1.014 343 S CB 0.713 63.894 63.200 -0.032 0.000 0.963 343 S HN -0.098 nan 8.310 nan 0.000 0.540 344 S N 0.000 115.694 115.700 -0.010 0.000 2.498 344 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 344 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 344 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 344 S HN 0.000 nan 8.310 nan 0.000 0.517