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 2boy_1_H DATA FIRST_RESID 2 DATA SEQUENCE STDRTGNIVG KMIAAINAVI KDEKVSYSEY KASTGWLISV GEKNEWPLFL DATA SEQUENCE DVFFEHAIES VAAESNRGSQ SSIQGPYFIP GAPELSIPYT MPMRDDESGD DATA SEQUENCE TLIFRGEVVD QEGAPLADVL LDMWQADAAG EYSFINPTLP DYLFRGKIRT DATA SEQUENCE DENGRFTLRT IVPAPYEIPK NGPTGALLAA AGWHAWRPAH LHWIIAKEGY DATA SEQUENCE ESLTTQLYFE NGQWTGSDVA NAVKPELLLS LDKIXXXXXP HFETSYKFTL DATA SEQUENCE GKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.593 174.600 -0.011 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 2 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 3 T N 2.354 116.902 114.554 -0.010 0.000 2.652 3 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 3 T C 1.140 175.834 174.700 -0.010 0.000 1.039 3 T CA 2.256 64.350 62.100 -0.010 0.000 1.153 3 T CB -0.693 68.169 68.868 -0.009 0.000 0.863 3 T HN 0.393 nan 8.240 nan 0.000 0.428 4 D N 0.229 120.624 120.400 -0.008 0.000 2.133 4 D HA -0.109 4.531 4.640 -0.000 0.000 0.192 4 D C 2.253 178.547 176.300 -0.009 0.000 1.001 4 D CA 1.162 55.157 54.000 -0.008 0.000 0.844 4 D CB -0.287 40.510 40.800 -0.006 0.000 0.944 4 D HN 0.334 nan 8.370 nan 0.000 0.447 5 R N -0.152 120.342 120.500 -0.009 0.000 2.062 5 R HA -0.087 4.253 4.340 -0.000 0.000 0.231 5 R C 2.121 178.413 176.300 -0.014 0.000 1.136 5 R CA 1.703 57.797 56.100 -0.010 0.000 0.948 5 R CB -0.337 29.956 30.300 -0.010 0.000 0.845 5 R HN 0.071 nan 8.270 nan 0.000 0.430 6 T N -0.183 114.361 114.554 -0.016 0.000 2.708 6 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 6 T C 1.706 176.394 174.700 -0.019 0.000 1.037 6 T CA 1.395 63.483 62.100 -0.020 0.000 1.146 6 T CB -0.670 68.185 68.868 -0.021 0.000 0.865 6 T HN 0.602 nan 8.240 nan 0.000 0.435 7 G N 1.449 110.240 108.800 -0.015 0.000 2.476 7 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 7 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 7 G C 1.813 176.706 174.900 -0.012 0.000 1.164 7 G CA 1.312 46.404 45.100 -0.013 0.000 0.768 7 G HN 0.523 nan 8.290 nan 0.000 0.560 8 N N 0.380 119.073 118.700 -0.011 0.000 2.069 8 N HA -0.072 4.668 4.740 -0.000 0.000 0.191 8 N C 2.452 177.955 175.510 -0.011 0.000 1.031 8 N CA 1.329 54.373 53.050 -0.009 0.000 0.852 8 N CB -0.263 38.220 38.487 -0.008 0.000 1.018 8 N HN 0.444 nan 8.380 nan 0.000 0.423 9 I N 0.060 120.622 120.570 -0.015 0.000 2.193 9 I HA -0.138 4.032 4.170 -0.000 0.000 0.240 9 I C 2.301 178.404 176.117 -0.022 0.000 1.084 9 I CA 0.930 62.219 61.300 -0.019 0.000 1.365 9 I CB -0.298 37.688 38.000 -0.024 0.000 1.064 9 I HN 0.129 nan 8.210 nan 0.000 0.410 10 V N 1.026 120.926 119.914 -0.025 0.000 2.343 10 V HA -0.189 3.931 4.120 -0.000 0.000 0.247 10 V C 2.572 178.656 176.094 -0.016 0.000 1.051 10 V CA 2.102 64.386 62.300 -0.026 0.000 1.036 10 V CB -1.469 30.337 31.823 -0.029 0.000 0.654 10 V HN 0.577 nan 8.190 nan 0.000 0.451 11 G N -0.326 108.467 108.800 -0.012 0.000 2.418 11 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.217 11 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.217 11 G C 1.683 176.581 174.900 -0.005 0.000 1.158 11 G CA 0.772 45.867 45.100 -0.007 0.000 0.771 11 G HN 0.464 nan 8.290 nan 0.000 0.545 12 K N -0.456 119.940 120.400 -0.005 0.000 2.097 12 K HA 0.083 4.403 4.320 -0.000 0.000 0.205 12 K C 2.658 179.259 176.600 0.001 0.000 1.050 12 K CA 1.043 57.329 56.287 -0.002 0.000 0.938 12 K CB -0.188 32.311 32.500 -0.002 0.000 0.718 12 K HN 0.301 nan 8.250 nan 0.000 0.442 13 M N 0.275 119.872 119.600 -0.005 0.000 2.132 13 M HA -0.136 4.343 4.480 -0.000 0.000 0.263 13 M C 2.144 178.448 176.300 0.008 0.000 1.065 13 M CA 1.534 56.832 55.300 -0.003 0.000 1.122 13 M CB -0.302 32.283 32.600 -0.024 0.000 1.365 13 M HN 0.096 nan 8.290 nan 0.000 0.411 14 I N 0.276 120.848 120.570 0.004 0.000 2.179 14 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 14 I C 2.733 178.857 176.117 0.012 0.000 1.088 14 I CA 1.316 62.623 61.300 0.012 0.000 1.357 14 I CB -0.552 37.452 38.000 0.008 0.000 1.051 14 I HN 0.256 nan 8.210 nan 0.000 0.409 15 A N 0.650 123.474 122.820 0.006 0.000 1.908 15 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 15 A C 2.524 180.113 177.584 0.009 0.000 1.181 15 A CA 1.925 53.965 52.037 0.004 0.000 0.627 15 A CB -0.857 18.144 19.000 0.002 0.000 0.818 15 A HN 0.446 nan 8.150 nan 0.000 0.445 16 A N -0.183 122.646 122.820 0.014 0.000 1.933 16 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 16 A C 2.109 179.710 177.584 0.027 0.000 1.175 16 A CA 1.465 53.515 52.037 0.021 0.000 0.628 16 A CB -0.568 18.448 19.000 0.028 0.000 0.814 16 A HN 0.502 nan 8.150 nan 0.000 0.444 17 I N -0.094 120.496 120.570 0.032 0.000 2.179 17 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 17 I C 2.152 178.283 176.117 0.023 0.000 1.088 17 I CA 1.713 63.038 61.300 0.040 0.000 1.357 17 I CB -0.507 37.526 38.000 0.056 0.000 1.051 17 I HN 0.420 nan 8.210 nan 0.000 0.409 18 N N 0.567 119.274 118.700 0.011 0.000 2.309 18 N HA -0.106 4.634 4.740 -0.000 0.000 0.182 18 N C 1.898 177.401 175.510 -0.011 0.000 1.018 18 N CA 0.918 53.963 53.050 -0.009 0.000 0.876 18 N CB -0.111 38.367 38.487 -0.016 0.000 0.972 18 N HN 0.334 nan 8.380 nan 0.000 0.434 19 A N 0.622 123.441 122.820 -0.001 0.000 1.930 19 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 19 A C 2.321 179.905 177.584 -0.000 0.000 1.175 19 A CA 1.010 53.047 52.037 -0.001 0.000 0.627 19 A CB -0.611 18.392 19.000 0.005 0.000 0.815 19 A HN 0.089 nan 8.150 nan 0.000 0.443 20 V N 0.272 120.190 119.914 0.008 0.000 2.343 20 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 20 V C 2.397 178.489 176.094 -0.004 0.000 1.051 20 V CA 1.948 64.254 62.300 0.009 0.000 1.036 20 V CB -0.749 31.087 31.823 0.022 0.000 0.654 20 V HN 0.566 nan 8.190 nan 0.000 0.451 21 I N -0.321 120.242 120.570 -0.011 0.000 2.163 21 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 21 I C 2.686 178.778 176.117 -0.041 0.000 1.085 21 I CA 1.804 63.085 61.300 -0.031 0.000 1.347 21 I CB -0.397 37.573 38.000 -0.050 0.000 1.044 21 I HN 0.285 nan 8.210 nan 0.000 0.408 22 K N 0.697 121.074 120.400 -0.037 0.000 2.001 22 K HA -0.265 4.055 4.320 -0.000 0.000 0.208 22 K C 1.870 178.456 176.600 -0.024 0.000 1.048 22 K CA 2.238 58.504 56.287 -0.035 0.000 0.932 22 K CB -0.260 32.222 32.500 -0.030 0.000 0.715 22 K HN 0.188 nan 8.250 nan 0.000 0.437 23 D N 0.774 121.165 120.400 -0.015 0.000 2.123 23 D HA -0.173 4.466 4.640 -0.000 0.000 0.196 23 D C 1.338 177.633 176.300 -0.008 0.000 0.992 23 D CA 1.443 55.438 54.000 -0.008 0.000 0.833 23 D CB 0.099 40.899 40.800 -0.001 0.000 0.954 23 D HN 0.206 nan 8.370 nan 0.000 0.455 24 E N -0.047 120.147 120.200 -0.010 0.000 2.479 24 E HA 0.032 4.382 4.350 -0.000 0.000 0.193 24 E C 0.058 176.648 176.600 -0.017 0.000 1.049 24 E CA -0.009 56.384 56.400 -0.011 0.000 0.870 24 E CB 0.219 29.913 29.700 -0.010 0.000 0.944 24 E HN 0.375 nan 8.360 nan 0.000 0.492 25 K N 0.563 120.948 120.400 -0.024 0.000 3.244 25 K HA -0.135 4.184 4.320 -0.000 0.000 0.270 25 K C -0.392 176.187 176.600 -0.035 0.000 1.016 25 K CA 0.047 56.315 56.287 -0.031 0.000 0.754 25 K CB -1.799 30.688 32.500 -0.021 0.000 1.326 25 K HN -0.054 nan 8.250 nan 0.000 0.465 26 V N 1.898 121.786 119.914 -0.043 0.000 2.599 26 V HA -0.024 4.096 4.120 -0.000 0.000 0.300 26 V C 1.204 177.263 176.094 -0.060 0.000 1.034 26 V CA 0.515 62.793 62.300 -0.038 0.000 1.115 26 V CB 1.233 33.039 31.823 -0.029 0.000 0.934 26 V HN 0.549 nan 8.190 nan 0.000 0.485 27 S N 4.040 119.729 115.700 -0.018 0.000 2.693 27 S HA 0.351 4.821 4.470 -0.000 0.000 0.276 27 S C 0.712 175.339 174.600 0.046 0.000 1.192 27 S CA -0.428 57.776 58.200 0.007 0.000 0.994 27 S CB 0.556 63.785 63.200 0.049 0.000 1.012 27 S HN 0.545 nan 8.310 nan 0.000 0.550 28 Y N 0.838 121.166 120.300 0.046 0.000 2.274 28 Y HA -0.125 4.425 4.550 -0.000 0.000 0.290 28 Y C 2.978 178.956 175.900 0.130 0.000 1.145 28 Y CA 1.674 59.832 58.100 0.098 0.000 1.203 28 Y CB -0.214 38.282 38.460 0.061 0.000 0.984 28 Y HN 0.694 nan 8.280 nan 0.000 0.533 29 S N -0.149 115.692 115.700 0.235 0.000 2.368 29 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 29 S C 1.720 176.391 174.600 0.118 0.000 1.030 29 S CA 1.489 59.776 58.200 0.145 0.000 0.999 29 S CB -0.243 63.009 63.200 0.086 0.000 0.844 29 S HN 0.511 nan 8.310 nan 0.000 0.459 30 E N -0.209 120.053 120.200 0.103 0.000 2.077 30 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 30 E C 1.841 178.509 176.600 0.113 0.000 0.989 30 E CA 1.194 57.635 56.400 0.069 0.000 0.800 30 E CB -0.237 29.485 29.700 0.037 0.000 0.746 30 E HN 0.603 nan 8.360 nan 0.000 0.452 31 Y N 1.903 122.219 120.300 0.027 0.000 2.181 31 Y HA -0.215 4.335 4.550 -0.001 0.000 0.288 31 Y C 2.182 178.129 175.900 0.078 0.000 1.146 31 Y CA 1.630 59.752 58.100 0.038 0.000 1.164 31 Y CB 0.032 38.500 38.460 0.014 0.000 0.982 31 Y HN -0.193 nan 8.280 nan 0.000 0.515 32 K N -0.155 120.311 120.400 0.109 0.000 2.026 32 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 32 K C 2.275 178.862 176.600 -0.021 0.000 1.048 32 K CA 1.131 57.423 56.287 0.009 0.000 0.929 32 K CB -0.381 32.173 32.500 0.091 0.000 0.713 32 K HN 0.381 nan 8.250 nan 0.000 0.439 33 A N 0.461 123.290 122.820 0.014 0.000 1.933 33 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 33 A C 2.134 179.733 177.584 0.025 0.000 1.175 33 A CA 2.031 54.077 52.037 0.015 0.000 0.628 33 A CB -0.490 18.512 19.000 0.004 0.000 0.814 33 A HN 0.311 nan 8.150 nan 0.000 0.444 34 S N -0.632 115.064 115.700 -0.006 0.000 2.387 34 S HA -0.099 4.371 4.470 -0.000 0.000 0.226 34 S C 2.041 176.672 174.600 0.052 0.000 1.026 34 S CA 1.563 59.777 58.200 0.023 0.000 0.972 34 S CB -0.458 62.739 63.200 -0.005 0.000 0.814 34 S HN 0.700 nan 8.310 nan 0.000 0.477 35 T N 1.746 116.241 114.554 -0.100 0.000 2.652 35 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 35 T C 2.087 176.775 174.700 -0.020 0.000 1.039 35 T CA 1.497 63.525 62.100 -0.120 0.000 1.153 35 T CB -0.951 67.758 68.868 -0.264 0.000 0.863 35 T HN 0.544 nan 8.240 nan 0.000 0.428 36 G N -0.309 108.489 108.800 -0.003 0.000 2.440 36 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 36 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 36 G C 1.371 176.291 174.900 0.033 0.000 1.154 36 G CA 0.810 45.917 45.100 0.012 0.000 0.767 36 G HN 0.605 nan 8.290 nan 0.000 0.552 37 W N 1.068 122.307 121.300 -0.101 0.000 2.355 37 W HA 0.031 4.691 4.660 -0.001 0.000 0.309 37 W C 2.316 178.738 176.519 -0.162 0.000 1.206 37 W CA 1.194 58.459 57.345 -0.133 0.000 1.284 37 W CB -0.288 29.084 29.460 -0.147 0.000 1.145 37 W HN 0.130 nan 8.180 nan 0.000 0.502 38 L N 0.242 121.482 121.223 0.027 0.000 2.046 38 L HA -0.241 4.099 4.340 -0.000 0.000 0.208 38 L C 2.452 179.236 176.870 -0.144 0.000 1.077 38 L CA 1.454 56.229 54.840 -0.108 0.000 0.747 38 L CB -0.820 41.346 42.059 0.179 0.000 0.896 38 L HN 0.011 nan 8.230 nan 0.000 0.432 39 I N -0.384 120.141 120.570 -0.075 0.000 2.208 39 I HA -0.337 3.832 4.170 -0.000 0.000 0.245 39 I C 2.755 178.776 176.117 -0.159 0.000 1.097 39 I CA 1.712 62.973 61.300 -0.065 0.000 1.363 39 I CB -0.396 37.580 38.000 -0.039 0.000 1.051 39 I HN 0.387 nan 8.210 nan 0.000 0.413 40 S N 0.288 115.825 115.700 -0.272 0.000 2.383 40 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 40 S C 2.009 176.326 174.600 -0.472 0.000 1.026 40 S CA 0.936 58.943 58.200 -0.321 0.000 0.981 40 S CB -0.871 62.139 63.200 -0.317 0.000 0.818 40 S HN 0.237 nan 8.310 nan 0.000 0.472 41 V N 2.597 122.036 119.914 -0.791 0.000 2.282 41 V HA -0.134 3.986 4.120 -0.000 0.000 0.249 41 V C 2.957 178.657 176.094 -0.658 0.000 1.057 41 V CA 2.064 63.761 62.300 -1.006 0.000 1.032 41 V CB -1.772 28.993 31.823 -1.763 0.000 0.645 41 V HN 0.660 nan 8.190 nan 0.000 0.447 42 G N -0.771 107.848 108.800 -0.301 0.000 2.421 42 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 42 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 42 G C 1.457 176.345 174.900 -0.019 0.000 1.171 42 G CA 0.880 46.022 45.100 0.070 0.000 0.775 42 G HN 0.580 nan 8.290 nan 0.000 0.543 43 E N 0.110 120.263 120.200 -0.078 0.000 2.153 43 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 43 E C 1.851 178.407 176.600 -0.074 0.000 0.988 43 E CA 0.793 57.156 56.400 -0.063 0.000 0.811 43 E CB 0.060 29.716 29.700 -0.073 0.000 0.746 43 E HN 0.131 nan 8.360 nan 0.000 0.466 44 K N 0.613 120.937 120.400 -0.128 0.000 2.458 44 K HA 0.077 4.397 4.320 -0.000 0.000 0.194 44 K C -0.146 176.406 176.600 -0.080 0.000 1.024 44 K CA -0.100 56.120 56.287 -0.110 0.000 1.108 44 K CB -0.241 32.165 32.500 -0.157 0.000 0.846 44 K HN 0.074 nan 8.250 nan 0.000 0.518 45 N N 1.459 120.124 118.700 -0.058 0.000 2.727 45 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 45 N C -0.304 175.201 175.510 -0.009 0.000 1.048 45 N CA 0.632 53.683 53.050 0.002 0.000 0.714 45 N CB -1.040 37.461 38.487 0.024 0.000 0.959 45 N HN 0.473 nan 8.380 nan 0.000 0.544 46 E N -1.668 118.455 120.200 -0.128 0.000 2.465 46 E HA 0.039 4.389 4.350 -0.000 0.000 0.195 46 E C 0.948 177.488 176.600 -0.101 0.000 1.028 46 E CA -0.352 55.975 56.400 -0.122 0.000 0.899 46 E CB 0.074 29.649 29.700 -0.209 0.000 1.032 46 E HN 0.459 nan 8.360 nan 0.000 0.468 47 W N 1.356 122.701 121.300 0.075 0.000 2.333 47 W HA -0.122 4.538 4.660 -0.000 0.000 0.316 47 W C -0.753 175.873 176.519 0.179 0.000 1.215 47 W CA 1.051 58.484 57.345 0.147 0.000 1.278 47 W CB -1.257 28.258 29.460 0.091 0.000 1.154 47 W HN 0.202 nan 8.180 nan 0.000 0.486 48 P HA -0.205 nan 4.420 nan 0.000 0.216 48 P C 1.691 179.083 177.300 0.152 0.000 1.153 48 P CA 1.349 64.573 63.100 0.206 0.000 0.848 48 P CB -0.276 31.503 31.700 0.133 0.000 0.787 49 L N -1.117 120.183 121.223 0.129 0.000 1.970 49 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 49 L C 2.247 179.203 176.870 0.143 0.000 1.071 49 L CA 1.885 56.773 54.840 0.079 0.000 0.751 49 L CB -1.585 40.532 42.059 0.097 0.000 0.889 49 L HN -0.122 nan 8.230 nan 0.000 0.432 50 F N -0.207 119.797 119.950 0.091 0.000 2.095 50 F HA -0.223 4.303 4.527 -0.000 0.000 0.298 50 F C 2.047 178.064 175.800 0.362 0.000 1.104 50 F CA 2.015 60.148 58.000 0.222 0.000 1.232 50 F CB -0.539 38.557 39.000 0.161 0.000 0.987 50 F HN 0.091 nan 8.300 nan 0.000 0.475 51 L N -0.037 121.356 121.223 0.282 0.000 2.046 51 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 51 L C 2.127 179.086 176.870 0.148 0.000 1.077 51 L CA 1.591 56.609 54.840 0.297 0.000 0.747 51 L CB -0.921 41.377 42.059 0.398 0.000 0.896 51 L HN 0.071 nan 8.230 nan 0.000 0.432 52 D N -0.485 119.962 120.400 0.079 0.000 2.219 52 D HA -0.114 4.526 4.640 -0.000 0.000 0.205 52 D C 2.327 178.570 176.300 -0.095 0.000 0.970 52 D CA 0.805 54.813 54.000 0.014 0.000 0.851 52 D CB -0.038 40.760 40.800 -0.003 0.000 0.943 52 D HN 0.069 nan 8.370 nan 0.000 0.488 53 V N 0.043 119.820 119.914 -0.227 0.000 2.307 53 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 53 V C 1.776 177.500 176.094 -0.617 0.000 1.045 53 V CA 1.399 63.399 62.300 -0.501 0.000 1.024 53 V CB -0.322 31.024 31.823 -0.795 0.000 0.651 53 V HN 0.097 nan 8.190 nan 0.000 0.449 54 F N -2.116 117.582 119.950 -0.419 0.000 2.622 54 F HA 0.291 4.818 4.527 -0.001 0.000 0.288 54 F C 1.663 176.963 175.800 -0.833 0.000 1.120 54 F CA 0.497 58.046 58.000 -0.751 0.000 1.423 54 F CB -0.017 38.240 39.000 -1.240 0.000 1.127 54 F HN 0.091 nan 8.300 nan 0.000 0.588 55 F N -1.421 118.539 119.950 0.016 0.000 2.747 55 F HA 0.183 4.710 4.527 -0.000 0.000 0.305 55 F C 2.075 177.762 175.800 -0.188 0.000 1.065 55 F CA -0.063 57.867 58.000 -0.117 0.000 1.230 55 F CB -0.323 38.642 39.000 -0.059 0.000 1.027 55 F HN -0.199 nan 8.300 nan 0.000 0.607 56 E N 0.997 121.237 120.200 0.066 0.000 2.118 56 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 56 E C 2.230 178.829 176.600 -0.003 0.000 0.992 56 E CA 1.746 58.172 56.400 0.044 0.000 0.804 56 E CB -0.235 29.503 29.700 0.065 0.000 0.741 56 E HN 0.606 nan 8.360 nan 0.000 0.458 57 H N -0.687 118.390 119.070 0.011 0.000 2.387 57 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 57 H C 1.780 177.123 175.328 0.025 0.000 1.099 57 H CA 1.349 57.399 56.048 0.003 0.000 1.315 57 H CB -0.343 29.396 29.762 -0.038 0.000 1.380 57 H HN 0.217 nan 8.280 nan 0.000 0.513 58 A N 2.377 124.841 122.820 -0.594 0.000 1.897 58 A HA -0.012 4.307 4.320 -0.000 0.000 0.215 58 A C 2.665 180.194 177.584 -0.091 0.000 1.181 58 A CA 1.081 52.949 52.037 -0.281 0.000 0.620 58 A CB -0.421 18.410 19.000 -0.282 0.000 0.821 58 A HN 0.311 nan 8.150 nan 0.000 0.443 59 I N 0.146 120.676 120.570 -0.066 0.000 2.163 59 I HA -0.205 3.964 4.170 -0.000 0.000 0.243 59 I C 2.532 178.653 176.117 0.006 0.000 1.085 59 I CA 1.685 62.977 61.300 -0.013 0.000 1.347 59 I CB -1.151 36.853 38.000 0.006 0.000 1.044 59 I HN 0.444 nan 8.210 nan 0.000 0.408 60 E N 0.695 120.906 120.200 0.018 0.000 2.106 60 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 60 E C 2.310 178.937 176.600 0.044 0.000 0.984 60 E CA 1.410 57.835 56.400 0.043 0.000 0.806 60 E CB 0.056 29.795 29.700 0.066 0.000 0.750 60 E HN 0.321 nan 8.360 nan 0.000 0.458 61 S N -0.300 115.425 115.700 0.042 0.000 2.382 61 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 61 S C 2.124 176.743 174.600 0.033 0.000 1.027 61 S CA 1.232 59.460 58.200 0.046 0.000 0.991 61 S CB -0.149 63.084 63.200 0.056 0.000 0.823 61 S HN 0.145 nan 8.310 nan 0.000 0.469 62 V N 2.084 122.011 119.914 0.022 0.000 2.295 62 V HA -0.140 3.980 4.120 -0.000 0.000 0.246 62 V C 2.942 179.050 176.094 0.023 0.000 1.049 62 V CA 1.859 64.170 62.300 0.018 0.000 1.024 62 V CB -1.398 30.431 31.823 0.010 0.000 0.648 62 V HN 0.631 nan 8.190 nan 0.000 0.447 63 A N -0.064 122.771 122.820 0.025 0.000 1.933 63 A HA -0.115 4.204 4.320 -0.000 0.000 0.218 63 A C 2.365 179.970 177.584 0.035 0.000 1.175 63 A CA 1.972 54.026 52.037 0.029 0.000 0.628 63 A CB -0.767 18.252 19.000 0.031 0.000 0.814 63 A HN 0.604 nan 8.150 nan 0.000 0.444 64 A N -0.295 122.550 122.820 0.041 0.000 2.125 64 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 64 A C 1.771 179.380 177.584 0.041 0.000 1.156 64 A CA 1.500 53.566 52.037 0.048 0.000 0.671 64 A CB -0.485 18.548 19.000 0.055 0.000 0.794 64 A HN 0.667 nan 8.150 nan 0.000 0.459 65 E N -0.104 120.116 120.200 0.034 0.000 2.204 65 E HA -0.084 4.265 4.350 -0.000 0.000 0.195 65 E C 1.282 177.899 176.600 0.028 0.000 0.990 65 E CA 1.211 57.629 56.400 0.029 0.000 0.821 65 E CB -0.036 29.678 29.700 0.023 0.000 0.750 65 E HN 0.536 nan 8.360 nan 0.000 0.477 66 S N 0.477 116.194 115.700 0.029 0.000 2.597 66 S HA 0.085 4.555 4.470 -0.000 0.000 0.224 66 S C 0.002 174.623 174.600 0.035 0.000 0.955 66 S CA -0.299 57.918 58.200 0.028 0.000 0.933 66 S CB -0.179 63.035 63.200 0.024 0.000 0.788 66 S HN 0.236 nan 8.310 nan 0.000 0.488 67 N N 1.540 120.265 118.700 0.042 0.000 2.458 67 N HA 0.093 4.833 4.740 -0.000 0.000 0.258 67 N C 0.893 176.433 175.510 0.050 0.000 1.219 67 N CA 0.101 53.182 53.050 0.052 0.000 0.902 67 N CB 0.507 39.029 38.487 0.059 0.000 1.076 67 N HN 0.210 nan 8.380 nan 0.000 0.455 68 R N 1.044 121.580 120.500 0.059 0.000 2.365 68 R HA 0.147 4.487 4.340 -0.000 0.000 0.223 68 R C 0.917 177.262 176.300 0.074 0.000 0.899 68 R CA -0.207 55.929 56.100 0.061 0.000 1.059 68 R CB 0.753 31.089 30.300 0.060 0.000 1.086 68 R HN 0.560 nan 8.270 nan 0.000 0.522 69 G N -0.154 108.696 108.800 0.083 0.000 3.122 69 G HA2 0.264 4.224 3.960 -0.000 0.000 0.180 69 G HA3 0.264 4.224 3.960 -0.000 0.000 0.180 69 G C -0.310 174.642 174.900 0.087 0.000 1.279 69 G CA -0.370 44.785 45.100 0.093 0.000 0.987 69 G HN 0.172 nan 8.290 nan 0.000 0.589 70 S N -0.992 114.773 115.700 0.109 0.000 2.652 70 S HA 0.429 4.899 4.470 -0.000 0.000 0.267 70 S C 0.243 174.924 174.600 0.136 0.000 1.201 70 S CA -0.335 57.932 58.200 0.111 0.000 0.996 70 S CB 0.938 64.212 63.200 0.122 0.000 1.054 70 S HN 0.643 nan 8.310 nan 0.000 0.561 71 Q N 0.888 120.774 119.800 0.143 0.000 2.364 71 Q HA 0.390 4.730 4.340 -0.000 0.000 0.267 71 Q C -0.238 175.852 176.000 0.151 0.000 0.999 71 Q CA 0.173 56.056 55.803 0.133 0.000 0.886 71 Q CB 0.544 29.357 28.738 0.126 0.000 1.243 71 Q HN 0.851 nan 8.270 nan 0.000 0.415 72 S N 1.383 117.157 115.700 0.123 0.000 2.689 72 S HA 0.910 5.379 4.470 -0.000 0.000 0.306 72 S C -0.555 174.113 174.600 0.114 0.000 1.104 72 S CA -0.558 57.715 58.200 0.120 0.000 0.973 72 S CB 1.981 65.242 63.200 0.102 0.000 1.121 72 S HN 0.601 nan 8.310 nan 0.000 0.523 73 S N -0.610 115.157 115.700 0.112 0.000 2.727 73 S HA 0.550 5.020 4.470 -0.000 0.000 0.278 73 S C -0.928 173.738 174.600 0.111 0.000 1.186 73 S CA -0.885 57.382 58.200 0.112 0.000 0.836 73 S CB 0.443 63.717 63.200 0.124 0.000 1.186 73 S HN 1.187 nan 8.310 nan 0.000 0.499 74 I N 1.140 121.777 120.570 0.112 0.000 2.779 74 I HA 0.346 4.516 4.170 -0.000 0.000 0.285 74 I C 1.267 177.485 176.117 0.167 0.000 1.134 74 I CA -0.110 61.261 61.300 0.119 0.000 1.398 74 I CB 0.549 38.612 38.000 0.105 0.000 1.404 74 I HN 0.900 nan 8.210 nan 0.000 0.587 75 Q N 4.072 123.978 119.800 0.175 0.000 2.137 75 Q HA 0.171 4.510 4.340 -0.000 0.000 0.198 75 Q C 1.062 177.240 176.000 0.296 0.000 0.960 75 Q CA 1.035 56.998 55.803 0.266 0.000 0.847 75 Q CB -0.113 28.731 28.738 0.177 0.000 0.915 75 Q HN 1.126 nan 8.270 nan 0.000 0.448 76 G N 0.423 109.325 108.800 0.171 0.000 2.877 76 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.279 76 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.279 76 G C -2.185 172.714 174.900 -0.001 0.000 1.431 76 G CA -0.153 44.994 45.100 0.079 0.000 0.883 76 G HN 0.331 nan 8.290 nan 0.000 0.547 77 P HA 0.212 nan 4.420 nan 0.000 0.261 77 P C 0.102 177.352 177.300 -0.083 0.000 1.268 77 P CA 0.684 63.674 63.100 -0.183 0.000 0.833 77 P CB 0.229 31.757 31.700 -0.287 0.000 1.231 78 Y N -1.006 119.245 120.300 -0.082 0.000 2.681 78 Y HA 0.314 4.864 4.550 -0.000 0.000 0.267 78 Y C 0.623 176.291 175.900 -0.386 0.000 1.166 78 Y CA -2.396 55.552 58.100 -0.253 0.000 1.209 78 Y CB -0.915 37.196 38.460 -0.582 0.000 1.161 78 Y HN -0.158 nan 8.280 nan 0.000 0.534 79 F N 2.302 121.968 119.950 -0.473 0.000 2.484 79 F HA 0.433 4.960 4.527 -0.000 0.000 0.360 79 F C -0.264 175.134 175.800 -0.671 0.000 1.101 79 F CA -0.853 56.470 58.000 -1.129 0.000 1.251 79 F CB 0.488 38.886 39.000 -1.004 0.000 1.132 79 F HN -0.178 nan 8.300 nan 0.000 0.570 80 I N 7.289 126.867 120.570 -1.653 0.000 2.447 80 I HA 0.281 4.451 4.170 -0.000 0.000 0.287 80 I C -2.329 172.897 176.117 -1.486 0.000 1.023 80 I CA -2.214 58.325 61.300 -1.268 0.000 1.083 80 I CB 1.514 38.920 38.000 -0.990 0.000 1.245 80 I HN 0.423 nan 8.210 nan 0.000 0.434 81 P HA 0.230 nan 4.420 nan 0.000 0.269 81 P C 0.769 177.889 177.300 -0.299 0.000 1.215 81 P CA 0.422 63.217 63.100 -0.509 0.000 0.780 81 P CB 0.654 32.227 31.700 -0.211 0.000 0.898 82 G N 0.157 108.865 108.800 -0.154 0.000 2.147 82 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.244 82 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.244 82 G C 0.450 175.263 174.900 -0.144 0.000 1.005 82 G CA -0.056 44.984 45.100 -0.099 0.000 0.713 82 G HN 0.831 nan 8.290 nan 0.000 0.515 83 A N 0.310 123.057 122.820 -0.121 0.000 2.507 83 A HA 0.579 4.898 4.320 -0.000 0.000 0.235 83 A C -1.222 176.202 177.584 -0.266 0.000 1.070 83 A CA -0.229 51.717 52.037 -0.152 0.000 0.768 83 A CB 0.092 19.085 19.000 -0.011 0.000 1.011 83 A HN 0.247 nan 8.150 nan 0.000 0.502 84 P HA 0.389 nan 4.420 nan 0.000 0.267 84 P C 0.034 177.251 177.300 -0.138 0.000 1.205 84 P CA 0.532 63.477 63.100 -0.259 0.000 0.765 84 P CB 0.119 31.668 31.700 -0.252 0.000 0.828 85 E N 4.383 124.519 120.200 -0.107 0.000 2.415 85 E HA 0.133 4.483 4.350 -0.000 0.000 0.260 85 E C -0.015 176.564 176.600 -0.034 0.000 1.016 85 E CA -0.120 56.239 56.400 -0.068 0.000 0.924 85 E CB -0.491 nan 29.700 nan 0.000 0.961 85 E HN 0.450 nan 8.360 nan 0.000 0.459 86 L N 1.550 122.755 121.223 -0.028 0.000 2.431 86 L HA 0.656 4.996 4.340 -0.000 0.000 0.260 86 L C 0.904 177.928 176.870 0.257 0.000 1.098 86 L CA -0.744 54.141 54.840 0.075 0.000 0.800 86 L CB 1.718 43.810 42.059 0.055 0.000 1.210 86 L HN 0.740 nan 8.230 nan 0.000 0.465 87 S N -0.274 115.592 115.700 0.276 0.000 2.599 87 S HA 0.573 5.042 4.470 -0.000 0.000 0.294 87 S C -0.540 174.091 174.600 0.052 0.000 1.094 87 S CA -0.941 57.387 58.200 0.212 0.000 0.931 87 S CB 1.730 64.984 63.200 0.089 0.000 1.093 87 S HN 0.278 nan 8.310 nan 0.000 0.488 88 I N 3.063 123.507 120.570 -0.209 0.000 2.683 88 I HA 0.202 4.372 4.170 -0.000 0.000 0.286 88 I C -1.654 174.393 176.117 -0.116 0.000 1.175 88 I CA -1.432 59.667 61.300 -0.335 0.000 1.429 88 I CB -0.614 37.190 38.000 -0.327 0.000 1.371 88 I HN 0.608 nan 8.210 nan 0.000 0.569 89 P HA 0.209 nan 4.420 nan 0.000 0.287 89 P C -1.002 176.313 177.300 0.026 0.000 1.281 89 P CA -0.442 62.614 63.100 -0.074 0.000 0.781 89 P CB 0.289 31.986 31.700 -0.005 0.000 0.903 90 Y N 1.151 121.510 120.300 0.098 0.000 2.729 90 Y HA 0.141 4.691 4.550 -0.000 0.000 0.331 90 Y C 1.134 177.089 175.900 0.091 0.000 1.208 90 Y CA 0.678 58.832 58.100 0.090 0.000 1.521 90 Y CB -0.237 38.293 38.460 0.116 0.000 1.233 90 Y HN 0.253 nan 8.280 nan 0.000 0.539 91 T N 5.413 120.102 114.554 0.225 0.000 2.937 91 T HA 0.312 4.662 4.350 -0.000 0.000 0.297 91 T C -0.029 174.715 174.700 0.074 0.000 0.991 91 T CA -0.995 61.185 62.100 0.133 0.000 0.990 91 T CB 0.737 69.654 68.868 0.081 0.000 0.991 91 T HN 0.297 nan 8.240 nan 0.000 0.440 92 M N 3.452 123.093 119.600 0.067 0.000 2.250 92 M HA 0.189 4.669 4.480 -0.000 0.000 0.337 92 M C -2.312 173.912 176.300 -0.126 0.000 1.161 92 M CA -2.582 52.721 55.300 0.006 0.000 1.088 92 M CB -0.655 32.013 32.600 0.113 0.000 1.639 92 M HN 0.196 nan 8.290 nan 0.000 0.447 93 P HA 0.228 nan 4.420 nan 0.000 0.266 93 P C -0.759 176.266 177.300 -0.458 0.000 1.215 93 P CA 0.510 63.483 63.100 -0.210 0.000 0.763 93 P CB 0.425 32.057 31.700 -0.113 0.000 0.806 94 M N 2.342 121.727 119.600 -0.357 0.000 2.575 94 M HA 0.410 4.890 4.480 -0.000 0.000 0.284 94 M C 0.158 176.340 176.300 -0.197 0.000 1.253 94 M CA -0.890 54.163 55.300 -0.412 0.000 0.861 94 M CB 2.886 35.285 32.600 -0.334 0.000 1.733 94 M HN 0.111 nan 8.290 nan 0.000 0.462 95 R N 0.863 121.278 120.500 -0.141 0.000 2.637 95 R HA 0.104 4.444 4.340 -0.000 0.000 0.269 95 R C 1.023 177.297 176.300 -0.043 0.000 1.089 95 R CA -0.170 55.887 56.100 -0.073 0.000 1.177 95 R CB 0.507 30.780 30.300 -0.045 0.000 1.091 95 R HN 0.767 nan 8.270 nan 0.000 0.540 96 D N 0.641 121.024 120.400 -0.029 0.000 2.178 96 D HA -0.182 4.458 4.640 -0.000 0.000 0.201 96 D C 0.169 176.467 176.300 -0.003 0.000 0.980 96 D CA 1.165 55.156 54.000 -0.015 0.000 0.842 96 D CB -0.018 40.774 40.800 -0.013 0.000 0.948 96 D HN 0.595 nan 8.370 nan 0.000 0.472 97 D N 0.364 120.765 120.400 0.001 0.000 2.615 97 D HA 0.084 4.723 4.640 -0.000 0.000 0.236 97 D C -0.052 176.264 176.300 0.027 0.000 1.233 97 D CA -0.572 53.436 54.000 0.013 0.000 0.829 97 D CB -0.422 40.384 40.800 0.011 0.000 1.024 97 D HN -0.011 nan 8.370 nan 0.000 0.490 98 E N 0.655 120.873 120.200 0.030 0.000 2.585 98 E HA 0.049 4.398 4.350 -0.000 0.000 0.252 98 E C -0.365 176.287 176.600 0.088 0.000 0.981 98 E CA 0.161 56.601 56.400 0.067 0.000 0.943 98 E CB 0.431 30.174 29.700 0.072 0.000 0.923 98 E HN 0.008 nan 8.360 nan 0.000 0.486 99 S N 2.244 117.999 115.700 0.092 0.000 2.585 99 S HA 0.682 5.152 4.470 -0.000 0.000 0.273 99 S C 0.185 174.842 174.600 0.096 0.000 1.339 99 S CA 0.206 58.454 58.200 0.080 0.000 1.028 99 S CB 1.042 64.279 63.200 0.062 0.000 0.906 99 S HN 0.872 nan 8.310 nan 0.000 0.528 100 G N 1.877 110.724 108.800 0.079 0.000 2.381 100 G HA2 0.020 3.980 3.960 -0.000 0.000 0.672 100 G HA3 0.020 3.980 3.960 -0.000 0.000 0.672 100 G C -2.078 172.884 174.900 0.102 0.000 1.324 100 G CA -1.014 44.131 45.100 0.075 0.000 0.975 100 G HN 0.565 nan 8.290 nan 0.000 0.593 101 D N 0.938 121.413 120.400 0.124 0.000 2.264 101 D HA 0.498 5.138 4.640 -0.000 0.000 0.250 101 D C 0.771 177.209 176.300 0.229 0.000 1.113 101 D CA 0.297 54.423 54.000 0.210 0.000 0.871 101 D CB 1.255 42.282 40.800 0.377 0.000 1.167 101 D HN 0.404 nan 8.370 nan 0.000 0.447 102 T N 2.210 116.891 114.554 0.212 0.000 2.902 102 T HA 0.165 4.514 4.350 -0.000 0.000 0.301 102 T C 0.146 175.024 174.700 0.296 0.000 1.012 102 T CA -0.064 62.159 62.100 0.204 0.000 1.151 102 T CB 0.292 69.236 68.868 0.127 0.000 0.946 102 T HN 0.126 nan 8.240 nan 0.000 0.542 103 L N 5.497 126.880 121.223 0.267 0.000 2.356 103 L HA 0.549 4.889 4.340 -0.000 0.000 0.277 103 L C -1.145 175.901 176.870 0.294 0.000 0.996 103 L CA -0.625 54.411 54.840 0.326 0.000 0.822 103 L CB 1.145 43.397 42.059 0.322 0.000 1.256 103 L HN 0.454 nan 8.230 nan 0.000 0.413 104 I N 5.548 126.295 120.570 0.293 0.000 2.328 104 I HA 0.250 4.419 4.170 -0.000 0.000 0.287 104 I C -0.712 175.611 176.117 0.343 0.000 1.012 104 I CA -0.289 61.168 61.300 0.262 0.000 1.195 104 I CB 0.786 38.869 38.000 0.138 0.000 1.350 104 I HN 0.522 nan 8.210 nan 0.000 0.464 105 F N 7.187 127.304 119.950 0.278 0.000 2.411 105 F HA 0.479 5.005 4.527 -0.001 0.000 0.352 105 F C 0.230 176.163 175.800 0.223 0.000 1.123 105 F CA -0.586 57.596 58.000 0.303 0.000 1.044 105 F CB 0.765 40.042 39.000 0.462 0.000 1.135 105 F HN 0.357 nan 8.300 nan 0.000 0.461 106 R N 4.447 124.898 120.500 -0.081 0.000 2.265 106 R HA 0.570 4.910 4.340 -0.000 0.000 0.328 106 R C -0.136 175.940 176.300 -0.374 0.000 0.969 106 R CA -0.784 55.237 56.100 -0.131 0.000 0.832 106 R CB 1.425 31.656 30.300 -0.115 0.000 1.139 106 R HN 0.862 nan 8.270 nan 0.000 0.457 107 G N 0.238 108.660 108.800 -0.629 0.000 2.453 107 G HA2 0.387 4.346 3.960 -0.000 0.000 0.323 107 G HA3 0.387 4.346 3.960 -0.000 0.000 0.323 107 G C -1.418 173.193 174.900 -0.481 0.000 1.198 107 G CA -0.261 44.444 45.100 -0.657 0.000 0.959 107 G HN 0.312 nan 8.290 nan 0.000 0.482 108 E N -0.508 119.610 120.200 -0.137 0.000 2.308 108 E HA 0.560 4.909 4.350 -0.000 0.000 0.275 108 E C -1.326 175.361 176.600 0.146 0.000 0.890 108 E CA -0.728 55.660 56.400 -0.019 0.000 0.754 108 E CB 1.763 31.412 29.700 -0.086 0.000 1.207 108 E HN 1.514 nan 8.360 nan 0.000 0.426 109 V N 4.017 124.031 119.914 0.166 0.000 2.487 109 V HA 0.908 5.028 4.120 -0.000 0.000 0.298 109 V C -0.565 175.558 176.094 0.048 0.000 1.028 109 V CA 0.114 62.510 62.300 0.159 0.000 0.860 109 V CB 1.231 33.169 31.823 0.190 0.000 0.991 109 V HN 1.078 nan 8.190 nan 0.000 0.427 110 V N 2.855 122.783 119.914 0.024 0.000 3.074 110 V HA 0.813 4.933 4.120 -0.000 0.000 0.314 110 V C -0.266 175.820 176.094 -0.013 0.000 1.117 110 V CA -0.455 61.840 62.300 -0.008 0.000 1.014 110 V CB 1.782 33.599 31.823 -0.010 0.000 1.057 110 V HN 1.038 nan 8.190 nan 0.000 0.438 111 D N 1.061 121.460 120.400 -0.003 0.000 2.440 111 D HA 0.191 4.831 4.640 -0.000 0.000 0.269 111 D C 0.892 177.236 176.300 0.073 0.000 1.249 111 D CA -0.168 53.869 54.000 0.061 0.000 1.055 111 D CB 0.437 41.327 40.800 0.150 0.000 1.104 111 D HN 0.617 nan 8.370 nan 0.000 0.561 112 Q N -1.246 118.617 119.800 0.105 0.000 2.291 112 Q HA -0.132 4.208 4.340 -0.000 0.000 0.206 112 Q C 1.265 177.293 176.000 0.047 0.000 0.976 112 Q CA 1.279 57.124 55.803 0.071 0.000 0.875 112 Q CB -0.017 28.766 28.738 0.074 0.000 0.927 112 Q HN 0.431 nan 8.270 nan 0.000 0.450 113 E N -1.121 119.109 120.200 0.050 0.000 2.371 113 E HA 0.046 4.395 4.350 -0.000 0.000 0.194 113 E C 0.991 177.603 176.600 0.020 0.000 1.012 113 E CA 0.771 57.191 56.400 0.033 0.000 0.860 113 E CB 0.383 30.105 29.700 0.038 0.000 0.811 113 E HN 0.421 nan 8.360 nan 0.000 0.502 114 G N -0.547 108.263 108.800 0.018 0.000 2.179 114 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 114 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 114 G C 0.388 175.289 174.900 0.002 0.000 0.990 114 G CA -0.015 45.086 45.100 0.001 0.000 0.646 114 G HN 0.506 nan 8.290 nan 0.000 0.517 115 A N 0.801 123.630 122.820 0.015 0.000 2.388 115 A HA 0.733 5.053 4.320 -0.000 0.000 0.257 115 A C -1.710 175.879 177.584 0.009 0.000 1.095 115 A CA -1.009 51.037 52.037 0.016 0.000 0.791 115 A CB 0.406 19.424 19.000 0.030 0.000 1.029 115 A HN 0.139 nan 8.150 nan 0.000 0.489 116 P HA 0.261 nan 4.420 nan 0.000 0.268 116 P C -0.976 176.320 177.300 -0.006 0.000 1.205 116 P CA 0.266 63.369 63.100 0.005 0.000 0.771 116 P CB 0.380 32.089 31.700 0.015 0.000 0.858 117 L N 1.965 123.172 121.223 -0.026 0.000 2.313 117 L HA 0.643 4.983 4.340 -0.000 0.000 0.283 117 L C 0.461 177.321 176.870 -0.015 0.000 1.013 117 L CA -0.828 53.970 54.840 -0.069 0.000 0.816 117 L CB 1.550 43.480 42.059 -0.214 0.000 1.236 117 L HN 0.345 nan 8.230 nan 0.000 0.419 118 A N 1.692 124.513 122.820 0.003 0.000 2.293 118 A HA 0.440 4.760 4.320 -0.000 0.000 0.302 118 A C 0.205 177.809 177.584 0.034 0.000 1.119 118 A CA -0.352 51.707 52.037 0.037 0.000 0.823 118 A CB 0.359 19.385 19.000 0.043 0.000 1.097 118 A HN 0.923 nan 8.150 nan 0.000 0.491 119 D N -0.335 120.100 120.400 0.058 0.000 2.837 119 D HA -0.136 4.504 4.640 -0.000 0.000 0.230 119 D C -0.155 176.164 176.300 0.031 0.000 1.152 119 D CA 0.991 55.023 54.000 0.053 0.000 0.736 119 D CB -1.715 39.114 40.800 0.049 0.000 1.084 119 D HN 0.284 nan 8.370 nan 0.000 0.429 120 V N 0.763 120.690 119.914 0.022 0.000 2.715 120 V HA 0.124 4.244 4.120 -0.000 0.000 0.299 120 V C 0.723 176.813 176.094 -0.007 0.000 1.054 120 V CA -0.462 61.834 62.300 -0.006 0.000 1.077 120 V CB 1.472 33.283 31.823 -0.020 0.000 0.972 120 V HN 0.168 nan 8.190 nan 0.000 0.484 121 L N 6.601 127.812 121.223 -0.019 0.000 2.275 121 L HA 0.474 4.814 4.340 -0.000 0.000 0.288 121 L C -0.573 176.266 176.870 -0.051 0.000 1.046 121 L CA 0.284 55.103 54.840 -0.035 0.000 0.805 121 L CB 0.775 42.825 42.059 -0.015 0.000 1.193 121 L HN 0.411 nan 8.230 nan 0.000 0.426 122 L N 4.670 125.840 121.223 -0.088 0.000 2.313 122 L HA 0.471 4.810 4.340 -0.000 0.000 0.283 122 L C -0.451 176.414 176.870 -0.008 0.000 1.013 122 L CA -0.454 54.357 54.840 -0.047 0.000 0.816 122 L CB 1.490 43.497 42.059 -0.087 0.000 1.236 122 L HN 0.590 nan 8.230 nan 0.000 0.419 123 D N 3.921 124.378 120.400 0.095 0.000 2.198 123 D HA 0.398 5.038 4.640 -0.000 0.000 0.245 123 D C -0.661 175.765 176.300 0.210 0.000 1.079 123 D CA -0.185 53.919 54.000 0.173 0.000 0.854 123 D CB 2.338 43.319 40.800 0.301 0.000 1.148 123 D HN 0.249 nan 8.370 nan 0.000 0.456 124 M N 4.362 124.018 119.600 0.093 0.000 2.395 124 M HA 0.439 4.919 4.480 -0.000 0.000 0.307 124 M C -1.895 174.530 176.300 0.207 0.000 1.091 124 M CA -0.704 54.489 55.300 -0.178 0.000 0.919 124 M CB 2.146 34.291 32.600 -0.759 0.000 1.662 124 M HN 0.576 nan 8.290 nan 0.000 0.440 125 W N 4.242 125.469 121.300 -0.122 0.000 3.167 125 W HA 0.708 5.368 4.660 -0.001 0.000 0.324 125 W C -1.832 174.775 176.519 0.146 0.000 1.230 125 W CA -0.675 56.712 57.345 0.069 0.000 1.184 125 W CB 0.645 30.202 29.460 0.162 0.000 1.414 125 W HN 0.843 nan 8.180 nan 0.000 0.551 126 Q N 1.811 121.737 119.800 0.210 0.000 2.630 126 Q HA 0.769 5.109 4.340 -0.000 0.000 0.295 126 Q C -1.420 174.264 176.000 -0.527 0.000 0.944 126 Q CA -1.168 54.553 55.803 -0.136 0.000 0.766 126 Q CB 1.694 30.259 28.738 -0.289 0.000 1.471 126 Q HN 0.945 nan 8.270 nan 0.000 0.416 127 A N 0.986 123.199 122.820 -1.012 0.000 2.272 127 A HA 0.511 4.831 4.320 -0.000 0.000 0.275 127 A C -0.322 176.767 177.584 -0.827 0.000 1.096 127 A CA 0.113 51.469 52.037 -1.136 0.000 0.822 127 A CB 0.207 18.597 19.000 -1.017 0.000 1.088 127 A HN 0.862 nan 8.150 nan 0.000 0.495 128 D N -0.362 119.688 120.400 -0.584 0.000 2.478 128 D HA 0.398 5.038 4.640 -0.000 0.000 0.274 128 D C 1.032 177.142 176.300 -0.317 0.000 1.234 128 D CA 0.159 53.838 54.000 -0.535 0.000 1.069 128 D CB 0.287 41.071 40.800 -0.026 0.000 1.113 128 D HN 0.439 nan 8.370 nan 0.000 0.571 129 A N -0.933 121.793 122.820 -0.157 0.000 2.172 129 A HA 0.203 4.523 4.320 -0.000 0.000 0.216 129 A C 1.842 179.420 177.584 -0.010 0.000 1.154 129 A CA 1.540 53.537 52.037 -0.066 0.000 0.701 129 A CB -0.922 18.076 19.000 -0.002 0.000 0.789 129 A HN 0.641 nan 8.150 nan 0.000 0.465 130 A N -1.545 121.272 122.820 -0.005 0.000 2.345 130 A HA 0.461 4.781 4.320 -0.000 0.000 0.225 130 A C 1.494 179.111 177.584 0.055 0.000 1.243 130 A CA 0.818 52.879 52.037 0.041 0.000 0.875 130 A CB -0.876 18.149 19.000 0.041 0.000 0.929 130 A HN 1.765 nan 8.150 nan 0.000 0.502 131 G N -0.049 108.751 108.800 -0.000 0.000 2.246 131 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.273 131 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.273 131 G C -0.346 174.519 174.900 -0.059 0.000 1.055 131 G CA 0.385 45.497 45.100 0.020 0.000 0.851 131 G HN 0.472 nan 8.290 nan 0.000 0.500 132 E N -1.114 118.993 120.200 -0.154 0.000 2.244 132 E HA 0.640 4.990 4.350 -0.000 0.000 0.266 132 E C -0.783 175.672 176.600 -0.241 0.000 0.914 132 E CA -0.764 55.558 56.400 -0.130 0.000 0.794 132 E CB 1.535 31.205 29.700 -0.049 0.000 1.210 132 E HN 0.258 nan 8.360 nan 0.000 0.414 133 Y N 0.211 120.412 120.300 -0.166 0.000 2.409 133 Y HA 0.149 4.699 4.550 -0.000 0.000 0.339 133 Y C 0.934 176.770 175.900 -0.106 0.000 1.033 133 Y CA -0.640 57.387 58.100 -0.122 0.000 1.094 133 Y CB 1.640 39.965 38.460 -0.225 0.000 1.210 133 Y HN 0.388 nan 8.280 nan 0.000 0.456 134 S N 1.408 117.175 115.700 0.112 0.000 2.573 134 S HA 0.179 4.648 4.470 -0.000 0.000 0.277 134 S C 0.243 174.837 174.600 -0.009 0.000 1.346 134 S CA -0.102 58.055 58.200 -0.072 0.000 1.034 134 S CB 0.190 63.291 63.200 -0.164 0.000 0.879 134 S HN 0.788 nan 8.310 nan 0.000 0.528 135 F N -1.684 118.168 119.950 -0.163 0.000 2.559 135 F HA -0.307 4.219 4.527 -0.000 0.000 0.681 135 F C 1.604 177.297 175.800 -0.179 0.000 0.488 135 F CA 1.510 59.392 58.000 -0.197 0.000 0.759 135 F CB -1.723 37.126 39.000 -0.252 0.000 1.634 135 F HN 0.475 nan 8.300 nan 0.000 0.264 136 I N -0.102 120.450 120.570 -0.030 0.000 2.163 136 I HA -0.183 3.987 4.170 -0.000 0.000 0.243 136 I C 1.214 177.249 176.117 -0.136 0.000 1.085 136 I CA 1.896 63.082 61.300 -0.190 0.000 1.347 136 I CB -1.239 36.432 38.000 -0.547 0.000 1.044 136 I HN 0.334 nan 8.210 nan 0.000 0.408 137 N N 3.077 121.711 118.700 -0.110 0.000 2.485 137 N HA 0.138 4.878 4.740 -0.000 0.000 0.243 137 N C -1.928 173.519 175.510 -0.105 0.000 0.987 137 N CA -2.059 50.939 53.050 -0.086 0.000 0.940 137 N CB 1.710 40.157 38.487 -0.066 0.000 1.122 137 N HN 0.006 nan 8.380 nan 0.000 0.509 138 P HA 0.005 nan 4.420 nan 0.000 0.245 138 P C 0.771 177.999 177.300 -0.119 0.000 1.212 138 P CA 0.682 63.710 63.100 -0.120 0.000 0.774 138 P CB 0.052 31.705 31.700 -0.078 0.000 0.999 139 T N -3.710 110.788 114.554 -0.094 0.000 3.081 139 T HA 0.130 4.480 4.350 -0.000 0.000 0.250 139 T C 0.728 175.373 174.700 -0.091 0.000 1.100 139 T CA -0.144 61.907 62.100 -0.080 0.000 1.038 139 T CB -0.445 68.392 68.868 -0.052 0.000 0.962 139 T HN -0.175 nan 8.240 nan 0.000 0.516 140 L N 2.465 123.620 121.223 -0.113 0.000 2.418 140 L HA 0.470 4.810 4.340 -0.000 0.000 0.265 140 L C -2.192 174.569 176.870 -0.181 0.000 1.143 140 L CA -2.210 52.560 54.840 -0.116 0.000 0.809 140 L CB 0.316 42.316 42.059 -0.098 0.000 1.124 140 L HN 0.000 nan 8.230 nan 0.000 0.456 141 P HA 0.047 nan 4.420 nan 0.000 0.268 141 P C -1.147 175.959 177.300 -0.324 0.000 1.205 141 P CA -0.343 62.641 63.100 -0.193 0.000 0.771 141 P CB 0.284 31.909 31.700 -0.125 0.000 0.858 142 D N 2.346 122.479 120.400 -0.444 0.000 2.493 142 D HA -0.047 4.593 4.640 -0.000 0.000 0.240 142 D C 0.426 176.489 176.300 -0.394 0.000 1.142 142 D CA 0.697 54.191 54.000 -0.844 0.000 0.872 142 D CB -0.200 40.152 40.800 -0.746 0.000 1.173 142 D HN 0.444 nan 8.370 nan 0.000 0.467 143 Y N -1.849 118.297 120.300 -0.256 0.000 4.907 143 Y HA -0.274 4.276 4.550 -0.001 0.000 0.246 143 Y C 0.664 176.554 175.900 -0.016 0.000 0.968 143 Y CA -0.187 57.953 58.100 0.066 0.000 1.961 143 Y CB -1.975 36.532 38.460 0.079 0.000 1.487 143 Y HN 0.361 nan 8.280 nan 0.000 0.575 144 L N 0.945 122.165 121.223 -0.004 0.000 2.578 144 L HA 0.121 4.461 4.340 -0.000 0.000 0.279 144 L C 0.817 177.746 176.870 0.098 0.000 1.227 144 L CA 0.842 55.644 54.840 -0.063 0.000 0.900 144 L CB -0.355 41.669 42.059 -0.060 0.000 1.144 144 L HN 0.253 nan 8.230 nan 0.000 0.496 145 F N 2.679 122.659 119.950 0.050 0.000 3.091 145 F HA -0.293 4.234 4.527 -0.001 0.000 0.288 145 F C 0.607 176.477 175.800 0.117 0.000 0.907 145 F CA 0.653 58.682 58.000 0.049 0.000 1.028 145 F CB -1.025 37.972 39.000 -0.004 0.000 1.022 145 F HN 0.557 nan 8.300 nan 0.000 0.665 146 R N -0.174 120.474 120.500 0.246 0.000 2.564 146 R HA 0.768 5.107 4.340 -0.000 0.000 0.284 146 R C 0.144 176.526 176.300 0.136 0.000 1.031 146 R CA -0.391 55.861 56.100 0.253 0.000 0.904 146 R CB 2.263 32.747 30.300 0.307 0.000 1.199 146 R HN 0.182 nan 8.270 nan 0.000 0.443 147 G N 1.547 110.394 108.800 0.078 0.000 2.559 147 G HA2 0.400 4.360 3.960 -0.000 0.000 0.291 147 G HA3 0.400 4.360 3.960 -0.000 0.000 0.291 147 G C -1.662 173.208 174.900 -0.049 0.000 1.424 147 G CA -0.776 44.315 45.100 -0.014 0.000 0.786 147 G HN 0.271 nan 8.290 nan 0.000 0.485 148 K N -0.022 120.315 120.400 -0.106 0.000 2.324 148 K HA 0.697 5.016 4.320 -0.000 0.000 0.253 148 K C -0.338 176.094 176.600 -0.280 0.000 0.932 148 K CA -0.662 55.544 56.287 -0.135 0.000 0.799 148 K CB 2.455 34.905 32.500 -0.084 0.000 1.154 148 K HN 0.639 nan 8.250 nan 0.000 0.425 149 I N -1.880 118.459 120.570 -0.385 0.000 3.239 149 I HA 0.629 4.799 4.170 -0.000 0.000 0.314 149 I C -0.950 174.940 176.117 -0.378 0.000 1.126 149 I CA -1.289 59.599 61.300 -0.686 0.000 0.973 149 I CB 2.087 39.367 38.000 -1.201 0.000 1.252 149 I HN 0.337 nan 8.210 nan 0.000 0.463 150 R N 1.071 121.429 120.500 -0.236 0.000 2.807 150 R HA 0.485 4.825 4.340 -0.000 0.000 0.276 150 R C -0.830 175.580 176.300 0.183 0.000 0.979 150 R CA -0.659 55.452 56.100 0.018 0.000 0.928 150 R CB 2.233 32.596 30.300 0.104 0.000 1.191 150 R HN 0.904 nan 8.270 nan 0.000 0.471 151 T N -1.306 113.363 114.554 0.191 0.000 2.868 151 T HA 0.150 4.500 4.350 -0.000 0.000 0.292 151 T C 0.418 175.249 174.700 0.218 0.000 1.028 151 T CA -0.772 61.498 62.100 0.282 0.000 1.059 151 T CB 0.727 69.725 68.868 0.217 0.000 0.991 151 T HN 0.258 nan 8.240 nan 0.000 0.531 152 D N 0.719 121.247 120.400 0.214 0.000 2.335 152 D HA 0.037 4.677 4.640 -0.000 0.000 0.236 152 D C 1.809 178.166 176.300 0.096 0.000 1.297 152 D CA 0.330 54.413 54.000 0.138 0.000 0.906 152 D CB 0.455 41.324 40.800 0.116 0.000 1.164 152 D HN 0.795 nan 8.370 nan 0.000 0.469 153 E N -0.559 119.684 120.200 0.071 0.000 2.204 153 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 153 E C 0.839 177.466 176.600 0.046 0.000 0.990 153 E CA 1.235 57.667 56.400 0.053 0.000 0.821 153 E CB -0.829 28.896 29.700 0.043 0.000 0.750 153 E HN 0.471 nan 8.360 nan 0.000 0.477 154 N N 0.492 119.222 118.700 0.050 0.000 2.322 154 N HA 0.342 5.081 4.740 -0.000 0.000 0.216 154 N C 0.982 176.520 175.510 0.047 0.000 1.144 154 N CA 0.438 53.512 53.050 0.040 0.000 0.830 154 N CB 0.829 39.334 38.487 0.030 0.000 1.034 154 N HN 0.496 nan 8.380 nan 0.000 0.484 155 G N 0.777 109.618 108.800 0.068 0.000 2.225 155 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.267 155 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.267 155 G C 0.049 175.020 174.900 0.119 0.000 1.024 155 G CA 0.209 45.360 45.100 0.086 0.000 0.784 155 G HN 0.325 nan 8.290 nan 0.000 0.507 156 R N -1.155 119.424 120.500 0.132 0.000 2.873 156 R HA 0.833 5.172 4.340 -0.000 0.000 0.264 156 R C -0.181 176.280 176.300 0.267 0.000 1.026 156 R CA -0.458 55.702 56.100 0.100 0.000 1.002 156 R CB 1.422 31.747 30.300 0.042 0.000 1.174 156 R HN 0.583 nan 8.270 nan 0.000 0.488 157 F N -2.555 117.531 119.950 0.226 0.000 2.693 157 F HA 0.529 5.056 4.527 -0.001 0.000 0.309 157 F C -1.368 174.620 175.800 0.314 0.000 1.129 157 F CA -0.874 57.309 58.000 0.305 0.000 0.948 157 F CB 1.889 41.139 39.000 0.417 0.000 1.315 157 F HN 0.197 nan 8.300 nan 0.000 0.447 158 T N 3.178 118.067 114.554 0.558 0.000 2.824 158 T HA 0.675 5.025 4.350 -0.000 0.000 0.282 158 T C -1.759 173.330 174.700 0.648 0.000 0.993 158 T CA -0.458 61.921 62.100 0.466 0.000 0.967 158 T CB 1.585 70.600 68.868 0.244 0.000 0.960 158 T HN 0.792 nan 8.240 nan 0.000 0.441 159 L N 3.056 124.677 121.223 0.663 0.000 2.409 159 L HA 0.699 5.039 4.340 -0.000 0.000 0.272 159 L C -0.529 176.588 176.870 0.412 0.000 0.980 159 L CA -0.714 54.460 54.840 0.557 0.000 0.826 159 L CB 1.742 44.155 42.059 0.589 0.000 1.268 159 L HN 0.590 nan 8.230 nan 0.000 0.407 160 R N 3.027 123.704 120.500 0.294 0.000 2.346 160 R HA 0.756 5.096 4.340 -0.000 0.000 0.311 160 R C -0.643 175.789 176.300 0.221 0.000 0.983 160 R CA 0.094 56.329 56.100 0.224 0.000 0.880 160 R CB 1.398 31.784 30.300 0.143 0.000 1.100 160 R HN 0.876 nan 8.270 nan 0.000 0.453 161 T N 2.854 117.555 114.554 0.245 0.000 2.598 161 T HA 0.529 4.879 4.350 -0.000 0.000 0.289 161 T C -1.375 173.495 174.700 0.284 0.000 1.056 161 T CA -0.564 61.708 62.100 0.285 0.000 1.088 161 T CB 0.532 69.581 68.868 0.302 0.000 1.519 161 T HN 0.497 nan 8.240 nan 0.000 0.488 162 I N -0.328 120.438 120.570 0.327 0.000 2.910 162 I HA 0.791 4.961 4.170 -0.000 0.000 0.310 162 I C -0.424 175.727 176.117 0.056 0.000 1.043 162 I CA -1.143 60.271 61.300 0.190 0.000 1.053 162 I CB 1.232 39.349 38.000 0.195 0.000 1.242 162 I HN 0.295 nan 8.210 nan 0.000 0.452 163 V N 5.067 124.980 119.914 -0.002 0.000 2.450 163 V HA 0.225 4.345 4.120 -0.000 0.000 0.281 163 V C -1.779 174.212 176.094 -0.171 0.000 1.019 163 V CA -0.829 61.373 62.300 -0.163 0.000 1.062 163 V CB -0.280 31.316 31.823 -0.379 0.000 0.979 163 V HN 0.751 nan 8.190 nan 0.000 0.477 164 P HA 0.308 nan 4.420 nan 0.000 0.274 164 P C -0.459 176.789 177.300 -0.086 0.000 1.237 164 P CA -0.294 62.680 63.100 -0.210 0.000 0.793 164 P CB 1.014 32.569 31.700 -0.240 0.000 0.977 165 A N 3.296 126.081 122.820 -0.058 0.000 2.304 165 A HA 0.548 4.867 4.320 -0.000 0.000 0.271 165 A C -2.215 175.491 177.584 0.203 0.000 1.091 165 A CA -1.722 50.356 52.037 0.070 0.000 0.812 165 A CB -1.173 17.881 19.000 0.090 0.000 1.056 165 A HN 0.393 nan 8.150 nan 0.000 0.489 166 P HA 0.177 nan 4.420 nan 0.000 0.267 166 P C -1.119 176.560 177.300 0.633 0.000 1.201 166 P CA 0.830 64.238 63.100 0.514 0.000 0.775 166 P CB 0.054 32.107 31.700 0.589 0.000 0.854 167 Y N -0.787 119.773 120.300 0.432 0.000 2.406 167 Y HA 0.523 5.073 4.550 -0.001 0.000 0.340 167 Y C -0.504 175.348 175.900 -0.081 0.000 0.975 167 Y CA -1.439 56.793 58.100 0.220 0.000 1.056 167 Y CB 1.489 40.100 38.460 0.251 0.000 1.210 167 Y HN 0.297 nan 8.280 nan 0.000 0.448 168 E N 5.474 125.369 120.200 -0.507 0.000 2.200 168 E HA 0.296 4.645 4.350 -0.000 0.000 0.283 168 E C -0.411 175.999 176.600 -0.316 0.000 1.015 168 E CA -0.891 54.950 56.400 -0.932 0.000 0.819 168 E CB 0.681 29.474 29.700 -1.513 0.000 1.081 168 E HN 0.707 nan 8.360 nan 0.000 0.397 169 I N 6.021 126.419 120.570 -0.285 0.000 2.906 169 I HA -0.042 4.128 4.170 -0.000 0.000 0.301 169 I C -1.952 174.135 176.117 -0.051 0.000 1.221 169 I CA -1.775 59.486 61.300 -0.065 0.000 1.435 169 I CB -0.646 37.303 38.000 -0.085 0.000 1.345 169 I HN 0.491 nan 8.210 nan 0.000 0.558 170 P HA -0.036 nan 4.420 nan 0.000 0.261 170 P C 0.826 178.132 177.300 0.010 0.000 1.183 170 P CA 0.103 63.216 63.100 0.023 0.000 0.761 170 P CB 0.339 32.074 31.700 0.058 0.000 0.785 171 K N 2.284 122.681 120.400 -0.006 0.000 2.296 171 K HA -0.078 4.242 4.320 -0.000 0.000 0.200 171 K C 0.967 177.581 176.600 0.023 0.000 1.048 171 K CA 1.305 57.597 56.287 0.008 0.000 0.966 171 K CB -1.219 31.284 32.500 0.006 0.000 0.754 171 K HN 0.570 nan 8.250 nan 0.000 0.466 172 N N 0.900 119.611 118.700 0.018 0.000 2.421 172 N HA 0.145 4.884 4.740 -0.000 0.000 0.201 172 N C 0.431 175.947 175.510 0.009 0.000 1.198 172 N CA 0.487 53.546 53.050 0.014 0.000 0.838 172 N CB 0.121 38.613 38.487 0.009 0.000 1.011 172 N HN 0.504 nan 8.380 nan 0.000 0.463 173 G N -0.047 108.763 108.800 0.018 0.000 2.730 173 G HA2 0.483 4.443 3.960 -0.000 0.000 0.289 173 G HA3 0.483 4.443 3.960 -0.000 0.000 0.289 173 G C -2.162 172.749 174.900 0.019 0.000 1.341 173 G CA -1.416 43.682 45.100 -0.003 0.000 0.932 173 G HN -0.136 nan 8.290 nan 0.000 0.481 174 P HA -0.051 nan 4.420 nan 0.000 0.217 174 P C 1.812 179.287 177.300 0.292 0.000 1.150 174 P CA 1.420 64.512 63.100 -0.013 0.000 0.832 174 P CB 0.079 31.410 31.700 -0.615 0.000 0.787 175 T N -0.460 114.203 114.554 0.181 0.000 2.708 175 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 175 T C 2.124 177.010 174.700 0.310 0.000 1.037 175 T CA 1.889 64.218 62.100 0.382 0.000 1.146 175 T CB -1.262 67.797 68.868 0.318 0.000 0.865 175 T HN 0.198 nan 8.240 nan 0.000 0.435 176 G N 1.037 109.942 108.800 0.176 0.000 2.422 176 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.218 176 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.218 176 G C 1.835 176.802 174.900 0.112 0.000 1.146 176 G CA 0.858 46.026 45.100 0.112 0.000 0.769 176 G HN 0.577 nan 8.290 nan 0.000 0.547 177 A N 0.609 123.512 122.820 0.137 0.000 1.902 177 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 177 A C 2.308 179.927 177.584 0.057 0.000 1.181 177 A CA 1.434 53.538 52.037 0.112 0.000 0.623 177 A CB -0.413 18.681 19.000 0.156 0.000 0.818 177 A HN 0.372 nan 8.150 nan 0.000 0.443 178 L N -0.478 120.812 121.223 0.111 0.000 2.056 178 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 178 L C 2.376 179.187 176.870 -0.099 0.000 1.078 178 L CA 1.765 56.528 54.840 -0.129 0.000 0.749 178 L CB -0.654 41.329 42.059 -0.125 0.000 0.901 178 L HN 0.438 nan 8.230 nan 0.000 0.433 179 L N 0.277 121.564 121.223 0.107 0.000 2.012 179 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 179 L C 2.922 179.791 176.870 -0.001 0.000 1.073 179 L CA 1.517 56.448 54.840 0.152 0.000 0.748 179 L CB -0.787 41.407 42.059 0.224 0.000 0.891 179 L HN 0.339 nan 8.230 nan 0.000 0.431 180 A N -0.198 122.621 122.820 -0.002 0.000 1.877 180 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 180 A C 2.503 180.025 177.584 -0.102 0.000 1.186 180 A CA 1.778 53.802 52.037 -0.023 0.000 0.620 180 A CB -0.877 18.125 19.000 0.003 0.000 0.822 180 A HN 0.409 nan 8.150 nan 0.000 0.443 181 A N -0.489 122.241 122.820 -0.150 0.000 2.019 181 A HA 0.202 4.522 4.320 -0.000 0.000 0.219 181 A C 2.219 179.603 177.584 -0.333 0.000 1.164 181 A CA 1.868 53.778 52.037 -0.211 0.000 0.644 181 A CB -0.683 18.182 19.000 -0.226 0.000 0.805 181 A HN 1.121 nan 8.150 nan 0.000 0.449 182 A N -1.670 120.837 122.820 -0.522 0.000 2.251 182 A HA 0.429 4.749 4.320 -0.000 0.000 0.209 182 A C 1.688 178.820 177.584 -0.753 0.000 1.187 182 A CA 1.040 52.543 52.037 -0.890 0.000 0.823 182 A CB -0.961 16.929 19.000 -1.850 0.000 0.846 182 A HN 1.842 nan 8.150 nan 0.000 0.486 183 G N -1.685 106.911 108.800 -0.340 0.000 2.249 183 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.273 183 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.273 183 G C -0.300 174.679 174.900 0.131 0.000 1.036 183 G CA 0.420 45.468 45.100 -0.088 0.000 0.824 183 G HN 0.398 nan 8.290 nan 0.000 0.504 184 W N 1.197 122.511 121.300 0.024 0.000 2.520 184 W HA 0.525 5.185 4.660 -0.000 0.000 0.323 184 W C 1.014 177.535 176.519 0.004 0.000 1.062 184 W CA -1.674 55.670 57.345 -0.002 0.000 1.215 184 W CB 0.390 29.839 29.460 -0.019 0.000 1.340 184 W HN 0.414 nan 8.180 nan 0.000 0.516 185 H N 0.516 119.745 119.070 0.264 0.000 2.690 185 H HA 0.465 5.021 4.556 -0.000 0.000 0.365 185 H C -0.052 175.287 175.328 0.018 0.000 1.142 185 H CA 0.289 56.425 56.048 0.146 0.000 1.417 185 H CB 1.222 31.076 29.762 0.154 0.000 1.446 185 H HN 0.462 nan 8.280 nan 0.000 0.599 186 A N 3.376 126.229 122.820 0.054 0.000 2.545 186 A HA 0.143 4.463 4.320 -0.000 0.000 0.277 186 A C -0.720 176.611 177.584 -0.422 0.000 1.301 186 A CA -0.802 51.110 52.037 -0.208 0.000 0.935 186 A CB -0.390 18.456 19.000 -0.255 0.000 1.093 186 A HN 0.643 nan 8.150 nan 0.000 0.519 187 W N 0.651 121.847 121.300 -0.173 0.000 2.469 187 W HA 0.563 5.222 4.660 -0.000 0.000 0.320 187 W C 0.469 176.713 176.519 -0.459 0.000 1.086 187 W CA -0.492 56.481 57.345 -0.619 0.000 1.211 187 W CB 0.886 29.244 29.460 -1.836 0.000 1.298 187 W HN 0.070 nan 8.180 nan 0.000 0.525 188 R N 3.929 124.321 120.500 -0.181 0.000 2.474 188 R HA 0.416 4.755 4.340 -0.000 0.000 0.295 188 R C -2.212 174.227 176.300 0.231 0.000 0.980 188 R CA -1.777 54.284 56.100 -0.064 0.000 0.934 188 R CB 1.116 31.260 30.300 -0.259 0.000 1.101 188 R HN 0.133 nan 8.270 nan 0.000 0.469 189 P HA 0.028 nan 4.420 nan 0.000 0.272 189 P C -0.650 177.009 177.300 0.598 0.000 1.240 189 P CA -0.251 63.139 63.100 0.483 0.000 0.791 189 P CB 0.515 32.422 31.700 0.346 0.000 0.978 190 A N 2.228 125.367 122.820 0.533 0.000 2.498 190 A HA 0.340 4.660 4.320 -0.000 0.000 0.239 190 A C 0.532 178.416 177.584 0.499 0.000 1.068 190 A CA 0.425 52.749 52.037 0.478 0.000 0.766 190 A CB -0.623 18.626 19.000 0.415 0.000 1.003 190 A HN 0.881 nan 8.150 nan 0.000 0.497 191 H N -0.120 119.046 119.070 0.159 0.000 3.068 191 H HA 0.480 5.036 4.556 -0.000 0.000 0.342 191 H C -2.174 172.986 175.328 -0.281 0.000 1.284 191 H CA -1.122 54.798 56.048 -0.213 0.000 1.181 191 H CB 0.442 29.949 29.762 -0.426 0.000 1.898 191 H HN 0.491 nan 8.280 nan 0.000 0.540 192 L N 2.927 123.935 121.223 -0.359 0.000 2.296 192 L HA 0.342 4.681 4.340 -0.000 0.000 0.286 192 L C 0.070 176.580 176.870 -0.599 0.000 1.023 192 L CA -0.708 53.874 54.840 -0.429 0.000 0.812 192 L CB 1.285 43.204 42.059 -0.232 0.000 1.223 192 L HN 0.516 nan 8.230 nan 0.000 0.421 193 H N 1.991 120.564 119.070 -0.828 0.000 2.487 193 H HA 0.285 4.841 4.556 -0.000 0.000 0.333 193 H C -1.308 173.355 175.328 -1.108 0.000 1.114 193 H CA -0.121 55.293 56.048 -1.057 0.000 1.310 193 H CB 1.455 29.852 29.762 -2.276 0.000 1.462 193 H HN 0.473 nan 8.280 nan 0.000 0.516 194 W N 2.484 123.610 121.300 -0.290 0.000 2.915 194 W HA 0.504 5.164 4.660 -0.001 0.000 0.337 194 W C -0.659 175.879 176.519 0.032 0.000 1.102 194 W CA -0.524 56.763 57.345 -0.097 0.000 1.224 194 W CB 1.179 30.540 29.460 -0.165 0.000 1.416 194 W HN 0.290 nan 8.180 nan 0.000 0.503 195 I N 4.304 125.071 120.570 0.329 0.000 2.418 195 I HA 0.427 4.596 4.170 -0.000 0.000 0.287 195 I C -0.609 175.551 176.117 0.072 0.000 1.008 195 I CA -0.809 60.583 61.300 0.152 0.000 1.104 195 I CB 0.996 39.010 38.000 0.022 0.000 1.264 195 I HN 0.238 nan 8.210 nan 0.000 0.438 196 I N 5.924 126.500 120.570 0.010 0.000 2.436 196 I HA 0.754 4.924 4.170 -0.000 0.000 0.289 196 I C -0.153 175.951 176.117 -0.021 0.000 1.010 196 I CA -0.429 60.839 61.300 -0.055 0.000 1.098 196 I CB 1.879 39.771 38.000 -0.180 0.000 1.266 196 I HN 0.593 nan 8.210 nan 0.000 0.434 197 A N 6.073 128.884 122.820 -0.015 0.000 2.498 197 A HA 0.892 5.212 4.320 -0.000 0.000 0.298 197 A C -1.066 176.529 177.584 0.018 0.000 1.075 197 A CA -0.684 51.362 52.037 0.015 0.000 0.714 197 A CB 2.291 21.301 19.000 0.017 0.000 1.299 197 A HN 0.692 nan 8.150 nan 0.000 0.407 198 K N 1.413 121.852 120.400 0.065 0.000 2.575 198 K HA 0.201 4.521 4.320 -0.000 0.000 0.255 198 K C -0.989 175.733 176.600 0.203 0.000 0.953 198 K CA -0.389 55.953 56.287 0.092 0.000 0.840 198 K CB 1.592 34.086 32.500 -0.010 0.000 1.303 198 K HN 0.864 nan 8.250 nan 0.000 0.438 199 E N 1.643 121.934 120.200 0.152 0.000 2.529 199 E HA -0.007 4.342 4.350 -0.000 0.000 0.259 199 E C 0.606 177.317 176.600 0.185 0.000 0.966 199 E CA 2.239 58.719 56.400 0.133 0.000 0.937 199 E CB 0.423 30.172 29.700 0.082 0.000 0.923 199 E HN 0.897 nan 8.360 nan 0.000 0.468 200 G N 3.389 112.228 108.800 0.065 0.000 2.195 200 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.246 200 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.246 200 G C -0.502 174.178 174.900 -0.367 0.000 0.984 200 G CA 0.376 45.400 45.100 -0.127 0.000 0.633 200 G HN 0.509 nan 8.290 nan 0.000 0.525 201 Y N 0.668 120.979 120.300 0.018 0.000 2.524 201 Y HA 0.614 5.164 4.550 0.000 0.000 0.344 201 Y C 0.504 176.415 175.900 0.018 0.000 1.012 201 Y CA -1.177 56.935 58.100 0.021 0.000 1.068 201 Y CB 1.130 39.606 38.460 0.026 0.000 1.249 201 Y HN 0.126 nan 8.280 nan 0.000 0.468 202 E N 0.984 121.278 120.200 0.158 0.000 2.344 202 E HA 0.226 4.575 4.350 -0.000 0.000 0.270 202 E C -0.481 176.184 176.600 0.109 0.000 1.021 202 E CA -0.259 56.201 56.400 0.101 0.000 0.887 202 E CB 0.745 30.490 29.700 0.075 0.000 0.997 202 E HN 0.513 nan 8.360 nan 0.000 0.429 203 S N 2.294 118.039 115.700 0.074 0.000 2.584 203 S HA 0.148 4.617 4.470 -0.000 0.000 0.270 203 S C -0.067 174.567 174.600 0.057 0.000 1.346 203 S CA -0.405 57.829 58.200 0.057 0.000 1.018 203 S CB 0.445 63.663 63.200 0.030 0.000 0.899 203 S HN 0.365 nan 8.310 nan 0.000 0.542 204 L N 2.180 123.432 121.223 0.049 0.000 2.356 204 L HA 0.448 4.788 4.340 -0.000 0.000 0.277 204 L C -0.886 176.026 176.870 0.071 0.000 0.996 204 L CA -0.304 54.577 54.840 0.068 0.000 0.822 204 L CB 1.689 43.795 42.059 0.078 0.000 1.256 204 L HN 0.576 nan 8.230 nan 0.000 0.413 205 T N 2.893 117.501 114.554 0.089 0.000 2.779 205 T HA 0.543 4.893 4.350 -0.000 0.000 0.280 205 T C -0.301 174.481 174.700 0.137 0.000 0.987 205 T CA -0.154 62.015 62.100 0.116 0.000 0.966 205 T CB 1.602 70.530 68.868 0.100 0.000 0.933 205 T HN 0.711 nan 8.240 nan 0.000 0.442 206 T N 2.609 117.264 114.554 0.168 0.000 2.762 206 T HA 0.520 4.870 4.350 -0.000 0.000 0.301 206 T C -1.939 172.834 174.700 0.122 0.000 1.299 206 T CA -0.643 61.549 62.100 0.153 0.000 1.005 206 T CB 1.749 70.726 68.868 0.182 0.000 1.377 206 T HN 0.550 nan 8.240 nan 0.000 0.504 207 Q N 0.988 120.792 119.800 0.006 0.000 2.397 207 Q HA 0.649 4.988 4.340 -0.000 0.000 0.275 207 Q C -1.727 174.062 176.000 -0.352 0.000 1.090 207 Q CA -1.028 54.633 55.803 -0.237 0.000 0.809 207 Q CB 2.488 30.912 28.738 -0.523 0.000 1.362 207 Q HN 0.316 nan 8.270 nan 0.000 0.431 208 L N 2.169 123.148 121.223 -0.408 0.000 2.341 208 L HA 0.512 4.852 4.340 -0.000 0.000 0.278 208 L C -1.103 175.317 176.870 -0.750 0.000 1.005 208 L CA -0.451 54.111 54.840 -0.463 0.000 0.818 208 L CB 0.885 42.812 42.059 -0.219 0.000 1.259 208 L HN 0.592 nan 8.230 nan 0.000 0.418 209 Y N 2.268 122.357 120.300 -0.351 0.000 2.654 209 Y HA 0.610 5.159 4.550 -0.001 0.000 0.328 209 Y C -0.433 175.090 175.900 -0.630 0.000 1.174 209 Y CA -0.627 57.227 58.100 -0.411 0.000 1.293 209 Y CB 0.974 39.355 38.460 -0.131 0.000 1.464 209 Y HN 0.266 nan 8.280 nan 0.000 0.559 210 F N 0.279 120.359 119.950 0.216 0.000 2.467 210 F HA 0.293 4.820 4.527 -0.000 0.000 0.336 210 F C -0.016 175.822 175.800 0.064 0.000 1.123 210 F CA -1.350 56.707 58.000 0.094 0.000 0.964 210 F CB 1.158 40.176 39.000 0.031 0.000 1.136 210 F HN 0.414 nan 8.300 nan 0.000 0.447 211 E N 2.017 122.326 120.200 0.181 0.000 2.481 211 E HA -0.020 4.330 4.350 -0.000 0.000 0.263 211 E C -0.102 176.544 176.600 0.077 0.000 0.992 211 E CA 0.178 56.636 56.400 0.096 0.000 0.938 211 E CB 0.026 29.767 29.700 0.069 0.000 0.933 211 E HN 0.887 nan 8.360 nan 0.000 0.453 212 N N 0.649 119.368 118.700 0.032 0.000 2.778 212 N HA -0.182 4.557 4.740 -0.000 0.000 0.249 212 N C 0.140 175.645 175.510 -0.008 0.000 1.069 212 N CA 0.440 53.489 53.050 -0.003 0.000 0.831 212 N CB -1.052 37.427 38.487 -0.014 0.000 1.142 212 N HN 0.724 nan 8.380 nan 0.000 0.573 213 G N 0.677 109.508 108.800 0.050 0.000 2.442 213 G HA2 0.173 4.133 3.960 -0.000 0.000 0.249 213 G HA3 0.173 4.133 3.960 -0.000 0.000 0.249 213 G C -0.033 174.852 174.900 -0.024 0.000 1.263 213 G CA -0.229 44.907 45.100 0.060 0.000 0.846 213 G HN 0.271 nan 8.290 nan 0.000 0.555 214 Q N 0.506 120.237 119.800 -0.116 0.000 2.326 214 Q HA -0.074 4.265 4.340 -0.000 0.000 0.314 214 Q C 0.065 175.949 176.000 -0.193 0.000 1.091 214 Q CA 0.658 56.250 55.803 -0.350 0.000 0.974 214 Q CB 0.130 28.569 28.738 -0.499 0.000 1.220 214 Q HN 0.720 nan 8.270 nan 0.000 0.398 215 W N -0.479 120.763 121.300 -0.096 0.000 2.323 215 W HA -0.347 4.313 4.660 -0.000 0.000 0.261 215 W C 1.601 178.087 176.519 -0.054 0.000 1.029 215 W CA 0.737 58.040 57.345 -0.070 0.000 0.499 215 W CB -2.394 27.059 29.460 -0.012 0.000 2.045 215 W HN 0.840 nan 8.180 nan 0.000 1.374 216 T N -2.872 111.729 114.554 0.079 0.000 2.881 216 T HA -0.006 4.344 4.350 -0.000 0.000 0.270 216 T C 1.692 176.355 174.700 -0.061 0.000 1.068 216 T CA 1.414 63.496 62.100 -0.030 0.000 1.131 216 T CB -0.615 68.228 68.868 -0.041 0.000 0.871 216 T HN 0.479 nan 8.240 nan 0.000 0.479 217 G N -0.313 108.476 108.800 -0.019 0.000 3.126 217 G HA2 0.333 4.293 3.960 -0.000 0.000 0.224 217 G HA3 0.333 4.293 3.960 -0.000 0.000 0.224 217 G C 0.719 175.639 174.900 0.033 0.000 1.142 217 G CA 0.152 45.239 45.100 -0.023 0.000 0.759 217 G HN 0.506 nan 8.290 nan 0.000 0.550 218 S N 0.396 116.171 115.700 0.124 0.000 2.949 218 S HA 0.162 4.631 4.470 -0.000 0.000 0.246 218 S C -0.908 173.879 174.600 0.312 0.000 0.899 218 S CA -0.585 57.767 58.200 0.254 0.000 1.091 218 S CB -0.018 63.433 63.200 0.417 0.000 1.199 218 S HN 0.213 nan 8.310 nan 0.000 0.507 219 D N 1.580 122.040 120.400 0.101 0.000 2.412 219 D HA 0.022 4.661 4.640 -0.000 0.000 0.257 219 D C 1.426 177.659 176.300 -0.112 0.000 1.217 219 D CA 0.239 54.248 54.000 0.015 0.000 0.897 219 D CB 1.159 41.886 40.800 -0.121 0.000 1.132 219 D HN 0.140 nan 8.370 nan 0.000 0.493 220 V N 4.346 124.177 119.914 -0.138 0.000 2.439 220 V HA -0.297 3.823 4.120 -0.000 0.000 0.253 220 V C 1.790 177.649 176.094 -0.393 0.000 1.074 220 V CA 2.729 64.821 62.300 -0.347 0.000 1.076 220 V CB -0.415 31.184 31.823 -0.373 0.000 0.664 220 V HN 0.725 nan 8.190 nan 0.000 0.461 221 A N -1.269 121.355 122.820 -0.325 0.000 2.275 221 A HA 0.165 4.485 4.320 -0.000 0.000 0.212 221 A C 1.011 178.397 177.584 -0.330 0.000 1.201 221 A CA 0.508 52.355 52.037 -0.316 0.000 0.843 221 A CB -0.307 18.556 19.000 -0.228 0.000 0.873 221 A HN 0.706 nan 8.150 nan 0.000 0.492 222 N N -1.596 116.881 118.700 -0.371 0.000 2.721 222 N HA -0.217 4.522 4.740 -0.000 0.000 0.249 222 N C 0.583 175.914 175.510 -0.298 0.000 1.072 222 N CA 0.845 53.624 53.050 -0.452 0.000 0.710 222 N CB -1.095 36.836 38.487 -0.927 0.000 0.993 222 N HN 0.708 nan 8.380 nan 0.000 0.547 223 A N -0.846 121.867 122.820 -0.179 0.000 2.508 223 A HA 0.265 4.585 4.320 -0.000 0.000 0.257 223 A C 0.735 178.287 177.584 -0.053 0.000 1.226 223 A CA 0.227 52.235 52.037 -0.047 0.000 0.947 223 A CB 0.721 19.735 19.000 0.025 0.000 1.079 223 A HN 0.265 nan 8.150 nan 0.000 0.531 224 V N 0.092 119.837 119.914 -0.282 0.000 2.649 224 V HA 0.569 4.689 4.120 -0.000 0.000 0.292 224 V C -0.507 175.477 176.094 -0.184 0.000 1.055 224 V CA -0.185 61.819 62.300 -0.493 0.000 1.023 224 V CB 1.068 32.323 31.823 -0.948 0.000 0.992 224 V HN 0.350 nan 8.190 nan 0.000 0.480 225 K N 5.455 125.811 120.400 -0.074 0.000 2.477 225 K HA 0.546 4.866 4.320 -0.000 0.000 0.255 225 K C -2.132 174.473 176.600 0.009 0.000 0.952 225 K CA -1.600 54.683 56.287 -0.006 0.000 0.826 225 K CB 2.524 35.056 32.500 0.052 0.000 1.331 225 K HN 0.405 nan 8.250 nan 0.000 0.437 226 P HA -0.109 nan 4.420 nan 0.000 0.219 226 P C 0.082 177.409 177.300 0.045 0.000 1.150 226 P CA 1.283 64.391 63.100 0.013 0.000 0.814 226 P CB 0.348 32.051 31.700 0.005 0.000 0.787 227 E N -0.287 119.950 120.200 0.062 0.000 2.515 227 E HA 0.005 4.354 4.350 -0.000 0.000 0.201 227 E C 1.453 178.144 176.600 0.151 0.000 1.071 227 E CA 0.524 56.979 56.400 0.092 0.000 0.880 227 E CB -0.701 29.052 29.700 0.088 0.000 0.828 227 E HN 0.330 nan 8.360 nan 0.000 0.540 228 L N 0.201 121.499 121.223 0.126 0.000 2.769 228 L HA 0.266 4.606 4.340 -0.000 0.000 0.240 228 L C -0.190 176.733 176.870 0.088 0.000 1.163 228 L CA -0.228 54.673 54.840 0.101 0.000 0.962 228 L CB 0.199 42.376 42.059 0.196 0.000 1.258 228 L HN 0.049 nan 8.230 nan 0.000 0.513 229 L N 1.103 122.380 121.223 0.091 0.000 2.289 229 L HA 0.359 4.698 4.340 -0.000 0.000 0.285 229 L C -0.513 176.387 176.870 0.050 0.000 1.049 229 L CA -0.624 54.258 54.840 0.070 0.000 0.804 229 L CB 1.474 43.573 42.059 0.066 0.000 1.195 229 L HN -0.089 nan 8.230 nan 0.000 0.428 230 L N 2.216 123.451 121.223 0.020 0.000 2.325 230 L HA 0.417 4.756 4.340 -0.000 0.000 0.279 230 L C 0.115 177.057 176.870 0.119 0.000 1.054 230 L CA -0.108 54.767 54.840 0.058 0.000 0.804 230 L CB 1.716 43.801 42.059 0.042 0.000 1.200 230 L HN 0.593 nan 8.230 nan 0.000 0.436 231 S N 3.760 119.513 115.700 0.089 0.000 2.499 231 S HA 0.599 5.069 4.470 -0.000 0.000 0.279 231 S C -0.415 174.249 174.600 0.106 0.000 1.219 231 S CA -0.751 57.500 58.200 0.084 0.000 1.062 231 S CB 1.380 64.608 63.200 0.045 0.000 0.978 231 S HN 0.255 nan 8.310 nan 0.000 0.489 232 L N 3.683 124.971 121.223 0.110 0.000 2.277 232 L HA 0.396 4.736 4.340 -0.000 0.000 0.284 232 L C -0.457 176.517 176.870 0.173 0.000 1.028 232 L CA -0.495 54.425 54.840 0.134 0.000 0.835 232 L CB 0.632 42.694 42.059 0.004 0.000 1.215 232 L HN 0.605 nan 8.230 nan 0.000 0.425 233 D N 3.458 123.958 120.400 0.168 0.000 2.348 233 D HA 0.235 4.875 4.640 -0.000 0.000 0.253 233 D C 0.849 177.250 176.300 0.168 0.000 1.161 233 D CA 0.065 54.144 54.000 0.130 0.000 0.876 233 D CB 1.057 41.897 40.800 0.068 0.000 1.160 233 D HN 0.475 nan 8.370 nan 0.000 0.459 234 K N 0.561 121.019 120.400 0.098 0.000 2.675 234 K HA 0.544 4.863 4.320 -0.000 0.000 0.213 234 K C 0.421 176.846 176.600 -0.292 0.000 1.074 234 K CA 0.091 56.356 56.287 -0.037 0.000 1.172 234 K CB -0.517 nan 32.500 nan 0.000 0.927 234 K HN 0.559 nan 8.250 nan 0.000 0.471 242 H N -1.388 117.483 119.070 -0.332 0.000 2.990 242 H HA 0.757 5.313 4.556 -0.000 0.000 0.336 242 H C -1.638 173.409 175.328 -0.468 0.000 1.306 242 H CA -0.822 55.035 56.048 -0.320 0.000 1.118 242 H CB 0.996 30.708 29.762 -0.083 0.000 1.856 242 H HN 0.349 nan 8.280 nan 0.000 0.538 243 F N 0.691 120.793 119.950 0.252 0.000 2.480 243 F HA 0.375 4.902 4.527 -0.000 0.000 0.329 243 F C 0.214 176.187 175.800 0.287 0.000 1.091 243 F CA -0.650 57.448 58.000 0.164 0.000 0.972 243 F CB 2.010 41.059 39.000 0.083 0.000 1.150 243 F HN 0.432 nan 8.300 nan 0.000 0.467 244 E N 0.544 120.964 120.200 0.366 0.000 2.244 244 E HA 0.657 5.006 4.350 -0.000 0.000 0.266 244 E C -0.889 175.825 176.600 0.191 0.000 0.914 244 E CA -0.992 55.572 56.400 0.272 0.000 0.794 244 E CB 2.640 32.461 29.700 0.201 0.000 1.210 244 E HN 0.543 nan 8.360 nan 0.000 0.414 245 T N -0.168 114.447 114.554 0.102 0.000 2.762 245 T HA 0.468 4.818 4.350 -0.000 0.000 0.301 245 T C -1.684 172.866 174.700 -0.250 0.000 1.299 245 T CA -0.536 61.552 62.100 -0.020 0.000 1.005 245 T CB 1.923 70.823 68.868 0.054 0.000 1.377 245 T HN 0.359 nan 8.240 nan 0.000 0.504 246 S N 0.705 116.219 115.700 -0.310 0.000 2.564 246 S HA 0.807 5.277 4.470 -0.000 0.000 0.274 246 S C -2.211 172.164 174.600 -0.375 0.000 1.124 246 S CA -0.488 57.466 58.200 -0.410 0.000 0.869 246 S CB 1.546 64.608 63.200 -0.230 0.000 1.105 246 S HN 0.728 nan 8.310 nan 0.000 0.472 247 Y N 1.750 121.685 120.300 -0.608 0.000 2.521 247 Y HA 0.513 5.063 4.550 -0.001 0.000 0.332 247 Y C -1.357 174.232 175.900 -0.518 0.000 1.121 247 Y CA -0.623 57.154 58.100 -0.538 0.000 1.037 247 Y CB 1.403 39.508 38.460 -0.592 0.000 1.330 247 Y HN 0.739 nan 8.280 nan 0.000 0.452 248 K N 5.753 125.530 120.400 -1.038 0.000 2.394 248 K HA 0.503 4.823 4.320 -0.000 0.000 0.260 248 K C -1.880 174.275 176.600 -0.741 0.000 0.967 248 K CA -0.401 55.495 56.287 -0.651 0.000 0.855 248 K CB 0.631 32.879 32.500 -0.420 0.000 1.101 248 K HN 0.515 nan 8.250 nan 0.000 0.433 249 F N 1.484 121.358 119.950 -0.126 0.000 2.379 249 F HA 0.320 4.846 4.527 -0.000 0.000 0.332 249 F C 0.565 176.342 175.800 -0.039 0.000 1.096 249 F CA -0.376 57.622 58.000 -0.004 0.000 1.105 249 F CB 1.925 40.963 39.000 0.063 0.000 1.189 249 F HN 0.309 nan 8.300 nan 0.000 0.515 250 T N 4.107 118.767 114.554 0.176 0.000 2.824 250 T HA 0.582 4.932 4.350 -0.000 0.000 0.282 250 T C -0.915 173.853 174.700 0.112 0.000 0.993 250 T CA -0.598 61.562 62.100 0.100 0.000 0.967 250 T CB 1.372 70.271 68.868 0.053 0.000 0.960 250 T HN 0.077 nan 8.240 nan 0.000 0.441 251 L N 2.451 123.721 121.223 0.077 0.000 2.334 251 L HA 0.767 5.107 4.340 -0.000 0.000 0.276 251 L C 0.761 177.756 176.870 0.208 0.000 1.014 251 L CA -0.404 54.504 54.840 0.112 0.000 0.815 251 L CB 1.404 43.483 42.059 0.033 0.000 1.268 251 L HN 0.856 nan 8.230 nan 0.000 0.428 252 G N 0.755 109.692 108.800 0.228 0.000 2.417 252 G HA2 0.491 4.451 3.960 -0.000 0.000 0.334 252 G HA3 0.491 4.451 3.960 -0.000 0.000 0.334 252 G C -0.505 174.521 174.900 0.210 0.000 1.150 252 G CA -0.371 44.857 45.100 0.214 0.000 0.923 252 G HN 0.327 nan 8.290 nan 0.000 0.485 253 K N -0.868 119.556 120.400 0.039 0.000 2.276 253 K HA 0.578 4.897 4.320 -0.000 0.000 0.259 253 K C 0.453 176.965 176.600 -0.146 0.000 1.001 253 K CA 0.281 56.413 56.287 -0.259 0.000 0.927 253 K CB 1.023 33.357 32.500 -0.276 0.000 0.969 253 K HN 1.264 nan 8.250 nan 0.000 0.490 254 V N 0.000 119.796 119.914 -0.197 0.000 2.409 254 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 254 V CA 0.000 62.236 62.300 -0.106 0.000 1.235 254 V CB 0.000 31.787 31.823 -0.061 0.000 1.184 254 V HN 0.000 nan 8.190 nan 0.000 0.556