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 3c1a_1_B DATA FIRST_RESID 8 DATA SEQUENCE SPVRLALIGA GRWGKNYIRT IAGLPGAALV RLASSNPDNL ALVPPGCVIE DATA SEQUENCE SDWRSVVSAP EVEAVIIATP PATHAEITLA AIASGKAVLV EKPLTLDLAE DATA SEQUENCE AEAVAAAAKA TGVXVWVEHT QLFNPAWEAL KADLTSIGPI LAVRSEAGNH DATA SEQUENCE GPYRPGGVPX LWDWGAHDVS XVLDLXGRDP DSTSASWAAR GEKDGGEAGD DATA SEQUENCE VTLTLAFSTV EAHIRLCNTX DKCRRLAVFG EAGTLVXDDR ATDKLTLHPP DATA SEQUENCE QPDGNWPVGQ GHALTVTDEX PLTRAVRLFA GAVRQPEPGP SPLELGLRVV DATA SEQUENCE RVLGACS 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.589 174.600 -0.018 0.000 1.055 8 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 8 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 9 P HA 0.285 nan 4.420 nan 0.000 0.272 9 P C -0.690 176.595 177.300 -0.026 0.000 1.223 9 P CA -0.522 62.567 63.100 -0.017 0.000 0.784 9 P CB 0.454 32.148 31.700 -0.008 0.000 0.923 10 V N 3.684 123.576 119.914 -0.037 0.000 2.508 10 V HA 0.119 4.239 4.120 -0.000 0.000 0.281 10 V C 0.991 177.062 176.094 -0.038 0.000 1.041 10 V CA -0.164 62.102 62.300 -0.055 0.000 1.016 10 V CB -0.015 31.750 31.823 -0.097 0.000 0.984 10 V HN 0.427 nan 8.190 nan 0.000 0.478 11 R N 5.687 126.166 120.500 -0.034 0.000 2.248 11 R HA 0.495 4.835 4.340 -0.000 0.000 0.337 11 R C -0.853 175.442 176.300 -0.009 0.000 1.106 11 R CA -0.237 55.853 56.100 -0.016 0.000 0.959 11 R CB 0.325 30.616 30.300 -0.015 0.000 1.075 11 R HN 0.581 nan 8.270 nan 0.000 0.480 12 L N 1.776 123.003 121.223 0.006 0.000 2.344 12 L HA 0.714 5.053 4.340 -0.000 0.000 0.272 12 L C 0.213 177.092 176.870 0.017 0.000 1.035 12 L CA -0.890 53.965 54.840 0.024 0.000 0.807 12 L CB 1.728 43.815 42.059 0.047 0.000 1.237 12 L HN 0.559 nan 8.230 nan 0.000 0.442 13 A N 2.065 124.892 122.820 0.013 0.000 2.380 13 A HA 0.812 5.131 4.320 -0.000 0.000 0.315 13 A C -1.421 176.147 177.584 -0.026 0.000 1.101 13 A CA -0.494 51.546 52.037 0.005 0.000 0.771 13 A CB 1.763 20.774 19.000 0.018 0.000 1.287 13 A HN 0.517 nan 8.150 nan 0.000 0.436 14 L N 1.831 123.037 121.223 -0.029 0.000 2.333 14 L HA 0.691 5.031 4.340 -0.000 0.000 0.280 14 L C -1.199 175.652 176.870 -0.033 0.000 1.004 14 L CA -0.241 54.554 54.840 -0.075 0.000 0.820 14 L CB 1.062 43.086 42.059 -0.058 0.000 1.247 14 L HN 0.553 nan 8.230 nan 0.000 0.416 15 I N 5.301 125.835 120.570 -0.060 0.000 2.359 15 I HA 0.590 4.760 4.170 -0.000 0.000 0.284 15 I C 0.418 176.515 176.117 -0.034 0.000 1.018 15 I CA -0.313 60.978 61.300 -0.016 0.000 1.173 15 I CB 1.371 39.361 38.000 -0.017 0.000 1.326 15 I HN 0.762 nan 8.210 nan 0.000 0.462 16 G N 4.540 113.354 108.800 0.024 0.000 2.542 16 G HA2 0.869 4.829 3.960 -0.000 0.000 0.311 16 G HA3 0.869 4.829 3.960 -0.000 0.000 0.311 16 G C -1.441 173.517 174.900 0.096 0.000 1.298 16 G CA -0.626 44.514 45.100 0.067 0.000 0.973 16 G HN 0.744 nan 8.290 nan 0.000 0.487 17 A N 0.353 123.261 122.820 0.147 0.000 2.566 17 A HA 0.983 5.303 4.320 -0.000 0.000 0.297 17 A C 0.490 178.252 177.584 0.297 0.000 1.059 17 A CA 0.512 52.646 52.037 0.162 0.000 0.691 17 A CB 1.072 20.133 19.000 0.101 0.000 1.282 17 A HN 2.700 nan 8.150 nan 0.000 0.401 18 G N 1.881 110.826 108.800 0.241 0.000 2.528 18 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.262 18 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.262 18 G C 0.833 175.809 174.900 0.126 0.000 1.200 18 G CA 0.922 46.172 45.100 0.251 0.000 0.951 18 G HN 1.997 nan 8.290 nan 0.000 0.566 19 R N -0.013 120.448 120.500 -0.066 0.000 2.307 19 R HA 0.122 4.462 4.340 -0.000 0.000 0.199 19 R C 1.967 178.158 176.300 -0.183 0.000 1.000 19 R CA 1.409 57.378 56.100 -0.218 0.000 1.023 19 R CB -0.183 29.869 30.300 -0.414 0.000 0.908 19 R HN 0.558 nan 8.270 nan 0.000 0.473 20 W N 1.516 122.856 121.300 0.066 0.000 2.518 20 W HA 0.190 4.849 4.660 -0.001 0.000 0.273 20 W C 1.701 178.306 176.519 0.143 0.000 1.247 20 W CA 0.623 58.025 57.345 0.094 0.000 1.288 20 W CB -0.291 29.229 29.460 0.100 0.000 1.107 20 W HN 0.157 nan 8.180 nan 0.000 0.586 21 G N 1.767 110.755 108.800 0.312 0.000 3.325 21 G HA2 -0.018 3.941 3.960 -0.000 0.000 0.242 21 G HA3 -0.018 3.941 3.960 -0.000 0.000 0.242 21 G C 0.876 175.976 174.900 0.334 0.000 1.120 21 G CA -0.322 44.980 45.100 0.337 0.000 1.778 21 G HN 0.056 nan 8.290 nan 0.000 0.610 22 K N 0.284 120.805 120.400 0.201 0.000 2.611 22 K HA -0.205 4.115 4.320 -0.000 0.000 0.114 22 K C 0.628 177.131 176.600 -0.162 0.000 0.673 22 K CA 1.123 57.340 56.287 -0.116 0.000 0.841 22 K CB -0.083 32.194 32.500 -0.372 0.000 0.259 22 K HN 0.230 nan 8.250 nan 0.000 1.066 23 N N 0.654 119.157 118.700 -0.327 0.000 2.466 23 N HA 0.019 4.759 4.740 -0.000 0.000 0.251 23 N C 0.918 176.306 175.510 -0.203 0.000 1.164 23 N CA 0.285 53.212 53.050 -0.205 0.000 0.888 23 N CB -0.112 38.269 38.487 -0.176 0.000 1.177 23 N HN 0.331 nan 8.380 nan 0.000 0.498 24 Y N 0.766 121.062 120.300 -0.008 0.000 2.224 24 Y HA -0.035 4.514 4.550 -0.001 0.000 0.289 24 Y C 2.175 178.073 175.900 -0.004 0.000 1.146 24 Y CA 0.785 58.878 58.100 -0.011 0.000 1.182 24 Y CB -0.163 38.289 38.460 -0.014 0.000 0.983 24 Y HN 0.131 nan 8.280 nan 0.000 0.524 25 I N -0.346 120.314 120.570 0.150 0.000 2.252 25 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 25 I C 2.822 178.973 176.117 0.057 0.000 1.102 25 I CA 1.521 62.877 61.300 0.094 0.000 1.385 25 I CB -0.579 37.464 38.000 0.071 0.000 1.064 25 I HN 0.185 nan 8.210 nan 0.000 0.414 26 R N 0.543 121.062 120.500 0.032 0.000 2.075 26 R HA -0.116 4.224 4.340 -0.000 0.000 0.232 26 R C 2.160 178.468 176.300 0.013 0.000 1.126 26 R CA 2.035 58.143 56.100 0.013 0.000 0.963 26 R CB -2.103 28.195 30.300 -0.005 0.000 0.858 26 R HN 0.362 nan 8.270 nan 0.000 0.435 27 T N 1.095 115.654 114.554 0.009 0.000 2.720 27 T HA -0.069 4.281 4.350 -0.000 0.000 0.268 27 T C 2.054 176.778 174.700 0.041 0.000 1.037 27 T CA 1.580 63.688 62.100 0.013 0.000 1.144 27 T CB -0.289 68.577 68.868 -0.004 0.000 0.864 27 T HN 0.427 nan 8.240 nan 0.000 0.444 28 I N 1.276 121.885 120.570 0.065 0.000 2.252 28 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 28 I C 2.953 179.094 176.117 0.040 0.000 1.102 28 I CA 0.949 62.285 61.300 0.061 0.000 1.385 28 I CB -0.546 37.496 38.000 0.070 0.000 1.064 28 I HN 0.184 nan 8.210 nan 0.000 0.414 29 A N 1.018 123.859 122.820 0.034 0.000 1.917 29 A HA -0.204 4.115 4.320 -0.000 0.000 0.219 29 A C 2.332 179.927 177.584 0.020 0.000 1.182 29 A CA 2.142 54.194 52.037 0.024 0.000 0.633 29 A CB -1.469 17.543 19.000 0.021 0.000 0.819 29 A HN 0.486 nan 8.150 nan 0.000 0.448 30 G N -1.371 107.440 108.800 0.019 0.000 2.848 30 G HA2 0.314 4.273 3.960 -0.000 0.000 0.208 30 G HA3 0.314 4.273 3.960 -0.000 0.000 0.208 30 G C 0.411 175.322 174.900 0.019 0.000 1.152 30 G CA -0.080 45.030 45.100 0.016 0.000 0.789 30 G HN 0.387 nan 8.290 nan 0.000 0.531 31 L N 1.514 122.752 121.223 0.024 0.000 2.262 31 L HA 0.279 4.618 4.340 -0.000 0.000 0.288 31 L C -1.101 175.780 176.870 0.018 0.000 1.035 31 L CA -1.908 52.947 54.840 0.025 0.000 0.820 31 L CB 2.315 44.394 42.059 0.033 0.000 1.204 31 L HN -0.068 nan 8.230 nan 0.000 0.424 32 P HA -0.084 nan 4.420 nan 0.000 0.223 32 P C 1.088 178.391 177.300 0.006 0.000 1.151 32 P CA 0.722 63.828 63.100 0.010 0.000 0.787 32 P CB 0.356 32.062 31.700 0.010 0.000 0.788 33 G N -1.006 107.797 108.800 0.006 0.000 3.233 33 G HA2 0.427 4.387 3.960 -0.000 0.000 0.227 33 G HA3 0.427 4.387 3.960 -0.000 0.000 0.227 33 G C 0.326 175.220 174.900 -0.010 0.000 1.175 33 G CA 0.334 45.431 45.100 -0.004 0.000 0.781 33 G HN 0.526 nan 8.290 nan 0.000 0.542 34 A N -0.665 122.155 122.820 0.001 0.000 2.498 34 A HA 0.914 5.234 4.320 -0.000 0.000 0.298 34 A C -0.759 176.830 177.584 0.009 0.000 1.075 34 A CA -0.154 51.885 52.037 0.002 0.000 0.714 34 A CB 1.762 20.773 19.000 0.018 0.000 1.299 34 A HN 1.065 nan 8.150 nan 0.000 0.407 35 A N 0.630 123.455 122.820 0.008 0.000 2.422 35 A HA 0.659 4.979 4.320 -0.000 0.000 0.302 35 A C -1.301 176.292 177.584 0.016 0.000 1.041 35 A CA -0.489 51.554 52.037 0.011 0.000 0.708 35 A CB 1.210 20.213 19.000 0.004 0.000 1.257 35 A HN 1.650 nan 8.150 nan 0.000 0.414 36 L N 4.106 125.342 121.223 0.020 0.000 2.312 36 L HA 0.415 4.755 4.340 -0.000 0.000 0.287 36 L C 0.974 177.854 176.870 0.017 0.000 1.091 36 L CA 0.300 55.153 54.840 0.022 0.000 0.846 36 L CB 0.877 42.954 42.059 0.030 0.000 1.219 36 L HN 0.827 nan 8.230 nan 0.000 0.439 37 V N 2.400 122.322 119.914 0.013 0.000 3.125 37 V HA 0.425 4.544 4.120 -0.000 0.000 0.249 37 V C 0.831 176.933 176.094 0.012 0.000 1.113 37 V CA 0.168 62.474 62.300 0.011 0.000 1.106 37 V CB -0.365 31.462 31.823 0.006 0.000 0.768 37 V HN 0.706 nan 8.190 nan 0.000 0.468 38 R N 0.126 120.636 120.500 0.016 0.000 2.668 38 R HA 0.711 5.051 4.340 -0.000 0.000 0.272 38 R C -2.109 174.206 176.300 0.024 0.000 1.019 38 R CA -0.676 55.436 56.100 0.019 0.000 0.894 38 R CB 2.581 32.893 30.300 0.021 0.000 1.228 38 R HN 0.259 nan 8.270 nan 0.000 0.460 39 L N 1.173 122.413 121.223 0.028 0.000 2.406 39 L HA 0.663 5.002 4.340 -0.000 0.000 0.272 39 L C -1.309 175.588 176.870 0.045 0.000 0.980 39 L CA -0.226 54.634 54.840 0.034 0.000 0.831 39 L CB 2.012 44.092 42.059 0.034 0.000 1.253 39 L HN 0.845 nan 8.230 nan 0.000 0.406 40 A N 3.530 126.386 122.820 0.059 0.000 2.277 40 A HA 0.776 5.096 4.320 -0.000 0.000 0.318 40 A C -0.590 177.042 177.584 0.080 0.000 1.339 40 A CA -0.288 51.797 52.037 0.080 0.000 0.875 40 A CB 0.787 19.865 19.000 0.130 0.000 1.158 40 A HN 0.666 nan 8.150 nan 0.000 0.514 41 S N 1.075 116.818 115.700 0.071 0.000 2.541 41 S HA 0.483 4.952 4.470 -0.000 0.000 0.280 41 S C 1.106 175.748 174.600 0.071 0.000 1.112 41 S CA 0.167 58.410 58.200 0.072 0.000 0.925 41 S CB 1.517 64.755 63.200 0.065 0.000 1.067 41 S HN 1.329 nan 8.310 nan 0.000 0.479 42 S N 3.053 118.800 115.700 0.078 0.000 2.496 42 S HA 0.058 4.528 4.470 -0.000 0.000 0.224 42 S C 0.494 175.131 174.600 0.060 0.000 0.996 42 S CA 0.198 58.441 58.200 0.071 0.000 0.927 42 S CB -0.410 62.839 63.200 0.081 0.000 0.774 42 S HN 0.635 nan 8.310 nan 0.000 0.524 43 N N 2.669 121.406 118.700 0.061 0.000 2.457 43 N HA 0.361 5.100 4.740 -0.000 0.000 0.250 43 N C -1.944 173.591 175.510 0.042 0.000 0.982 43 N CA -2.484 50.596 53.050 0.051 0.000 0.941 43 N CB 1.717 40.238 38.487 0.056 0.000 1.120 43 N HN -0.033 nan 8.380 nan 0.000 0.505 44 P HA -0.062 nan 4.420 nan 0.000 0.222 44 P C 0.152 177.467 177.300 0.025 0.000 1.147 44 P CA 0.934 64.051 63.100 0.028 0.000 0.790 44 P CB 0.516 32.230 31.700 0.023 0.000 0.780 45 D N -0.384 120.031 120.400 0.024 0.000 2.178 45 D HA -0.122 4.518 4.640 -0.000 0.000 0.202 45 D C 1.699 178.015 176.300 0.025 0.000 0.974 45 D CA 0.887 54.900 54.000 0.021 0.000 0.841 45 D CB -0.703 40.106 40.800 0.016 0.000 0.953 45 D HN 0.125 nan 8.370 nan 0.000 0.478 46 N N 0.521 119.242 118.700 0.034 0.000 2.106 46 N HA -0.102 4.637 4.740 -0.000 0.000 0.188 46 N C 2.282 177.814 175.510 0.036 0.000 1.029 46 N CA 1.218 54.292 53.050 0.041 0.000 0.848 46 N CB -1.034 37.485 38.487 0.055 0.000 1.007 46 N HN 0.246 nan 8.380 nan 0.000 0.423 47 L N 0.740 121.984 121.223 0.034 0.000 2.137 47 L HA 0.039 4.379 4.340 -0.000 0.000 0.213 47 L C 2.518 179.403 176.870 0.024 0.000 1.085 47 L CA 2.531 57.389 54.840 0.029 0.000 0.760 47 L CB -2.041 40.035 42.059 0.028 0.000 0.893 47 L HN 0.353 nan 8.230 nan 0.000 0.434 48 A N -1.037 121.796 122.820 0.022 0.000 2.070 48 A HA 0.081 4.401 4.320 -0.000 0.000 0.220 48 A C 2.219 179.814 177.584 0.017 0.000 1.159 48 A CA 1.636 53.684 52.037 0.018 0.000 0.656 48 A CB -0.443 18.566 19.000 0.015 0.000 0.800 48 A HN 0.721 nan 8.150 nan 0.000 0.453 49 L N 0.157 121.393 121.223 0.021 0.000 2.585 49 L HA 0.108 4.448 4.340 -0.000 0.000 0.226 49 L C 0.743 177.627 176.870 0.023 0.000 1.113 49 L CA -0.271 54.581 54.840 0.021 0.000 0.876 49 L CB -0.212 41.862 42.059 0.024 0.000 1.072 49 L HN 0.280 nan 8.230 nan 0.000 0.468 50 V N -1.295 118.634 119.914 0.024 0.000 2.872 50 V HA 0.231 4.350 4.120 -0.000 0.000 0.307 50 V C -1.801 174.304 176.094 0.019 0.000 1.072 50 V CA -1.572 60.742 62.300 0.024 0.000 1.148 50 V CB -0.515 31.323 31.823 0.024 0.000 0.954 50 V HN 0.011 nan 8.190 nan 0.000 0.490 51 P HA 0.369 nan 4.420 nan 0.000 0.274 51 P C -2.707 174.601 177.300 0.013 0.000 1.246 51 P CA -1.685 61.424 63.100 0.015 0.000 0.795 51 P CB -0.157 31.552 31.700 0.015 0.000 1.006 52 P HA 0.043 nan 4.420 nan 0.000 0.268 52 P C 0.898 178.203 177.300 0.008 0.000 1.204 52 P CA 0.891 63.996 63.100 0.008 0.000 0.768 52 P CB 0.073 31.777 31.700 0.007 0.000 0.842 53 G N 1.455 110.259 108.800 0.007 0.000 2.241 53 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.244 53 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.244 53 G C 0.287 175.191 174.900 0.008 0.000 0.998 53 G CA -0.013 45.091 45.100 0.006 0.000 0.621 53 G HN 0.826 nan 8.290 nan 0.000 0.519 54 C N 2.684 121.990 119.300 0.010 0.000 2.627 54 C HA 0.576 5.035 4.460 -0.000 0.000 0.404 54 C C 1.311 176.309 174.990 0.012 0.000 1.340 54 C CA -0.351 58.674 59.018 0.013 0.000 1.758 54 C CB -0.604 27.145 27.740 0.017 0.000 2.501 54 C HN 0.593 nan 8.230 nan 0.000 0.588 55 V N 8.853 128.774 119.914 0.011 0.000 2.508 55 V HA 0.204 4.324 4.120 -0.000 0.000 0.281 55 V C 0.539 176.642 176.094 0.015 0.000 1.041 55 V CA -0.049 62.258 62.300 0.010 0.000 1.016 55 V CB 0.566 32.393 31.823 0.008 0.000 0.984 55 V HN 0.627 nan 8.190 nan 0.000 0.478 56 I N 5.274 125.852 120.570 0.014 0.000 2.325 56 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 56 I C 0.389 176.516 176.117 0.017 0.000 1.019 56 I CA -0.179 61.132 61.300 0.018 0.000 1.302 56 I CB 1.000 39.011 38.000 0.018 0.000 1.401 56 I HN 0.633 nan 8.210 nan 0.000 0.485 57 E N 3.952 124.166 120.200 0.023 0.000 2.227 57 E HA 0.338 4.688 4.350 -0.000 0.000 0.268 57 E C 0.496 177.114 176.600 0.030 0.000 0.907 57 E CA -0.265 56.147 56.400 0.020 0.000 0.786 57 E CB 2.165 31.878 29.700 0.022 0.000 1.191 57 E HN 0.577 nan 8.360 nan 0.000 0.411 58 S N 0.192 115.903 115.700 0.018 0.000 2.475 58 S HA 0.013 4.483 4.470 -0.000 0.000 0.224 58 S C 0.502 175.118 174.600 0.027 0.000 1.042 58 S CA 0.124 58.340 58.200 0.026 0.000 0.935 58 S CB 0.302 63.510 63.200 0.012 0.000 0.801 58 S HN 0.387 nan 8.310 nan 0.000 0.509 59 D N 1.682 122.070 120.400 -0.021 0.000 2.329 59 D HA 0.164 4.804 4.640 -0.000 0.000 0.232 59 D C 0.988 177.222 176.300 -0.110 0.000 1.088 59 D CA -0.838 53.097 54.000 -0.109 0.000 0.835 59 D CB 0.719 41.410 40.800 -0.180 0.000 1.078 59 D HN 0.492 nan 8.370 nan 0.000 0.495 60 W N 4.685 125.983 121.300 -0.004 0.000 2.421 60 W HA -0.115 4.544 4.660 -0.001 0.000 0.270 60 W C 0.942 177.456 176.519 -0.010 0.000 1.233 60 W CA -0.061 57.279 57.345 -0.008 0.000 1.226 60 W CB -0.555 28.899 29.460 -0.011 0.000 1.121 60 W HN 0.339 nan 8.180 nan 0.000 0.579 61 R N 0.984 120.985 120.500 -0.831 0.000 2.159 61 R HA -0.108 4.232 4.340 -0.000 0.000 0.237 61 R C 2.435 178.599 176.300 -0.227 0.000 1.131 61 R CA 1.897 57.598 56.100 -0.665 0.000 0.982 61 R CB -0.403 29.440 30.300 -0.761 0.000 0.868 61 R HN 0.076 nan 8.270 nan 0.000 0.453 62 S N -0.015 115.588 115.700 -0.162 0.000 2.453 62 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 62 S C 1.957 176.548 174.600 -0.016 0.000 1.005 62 S CA 0.653 58.807 58.200 -0.076 0.000 0.949 62 S CB 0.152 63.312 63.200 -0.066 0.000 0.774 62 S HN 0.071 nan 8.310 nan 0.000 0.510 63 V N 1.900 121.831 119.914 0.028 0.000 2.323 63 V HA -0.106 4.014 4.120 -0.000 0.000 0.244 63 V C 2.469 178.605 176.094 0.069 0.000 1.041 63 V CA 1.662 64.000 62.300 0.063 0.000 1.025 63 V CB -0.771 31.115 31.823 0.105 0.000 0.656 63 V HN 0.583 nan 8.190 nan 0.000 0.451 64 V N -2.456 117.521 119.914 0.105 0.000 2.970 64 V HA -0.027 4.093 4.120 -0.000 0.000 0.260 64 V C 1.809 177.930 176.094 0.045 0.000 1.100 64 V CA 1.905 64.266 62.300 0.102 0.000 1.122 64 V CB -0.287 31.648 31.823 0.187 0.000 0.721 64 V HN 0.451 nan 8.190 nan 0.000 0.483 65 S N 0.901 116.607 115.700 0.010 0.000 2.575 65 S HA 0.574 5.044 4.470 -0.000 0.000 0.215 65 S C 1.038 175.635 174.600 -0.004 0.000 0.966 65 S CA 0.348 58.544 58.200 -0.007 0.000 0.911 65 S CB -0.066 63.114 63.200 -0.033 0.000 0.780 65 S HN 0.873 nan 8.310 nan 0.000 0.514 66 A N 2.829 125.651 122.820 0.004 0.000 2.404 66 A HA 0.471 4.791 4.320 -0.000 0.000 0.273 66 A C -1.378 176.207 177.584 0.002 0.000 1.144 66 A CA -1.388 50.650 52.037 0.002 0.000 0.806 66 A CB 0.253 19.257 19.000 0.007 0.000 1.080 66 A HN 0.084 nan 8.150 nan 0.000 0.509 67 P HA -0.192 nan 4.420 nan 0.000 0.215 67 P C 1.263 178.561 177.300 -0.004 0.000 1.153 67 P CA 1.555 64.653 63.100 -0.003 0.000 0.853 67 P CB 0.248 31.945 31.700 -0.005 0.000 0.788 68 E N -0.118 120.080 120.200 -0.004 0.000 2.478 68 E HA -0.003 4.346 4.350 -0.000 0.000 0.194 68 E C 0.191 176.788 176.600 -0.005 0.000 1.045 68 E CA 0.327 56.724 56.400 -0.005 0.000 0.868 68 E CB -0.672 29.026 29.700 -0.004 0.000 0.885 68 E HN 0.025 nan 8.360 nan 0.000 0.505 69 V N 2.658 122.571 119.914 -0.001 0.000 2.455 69 V HA 0.036 4.155 4.120 -0.000 0.000 0.273 69 V C 1.196 177.287 176.094 -0.005 0.000 1.045 69 V CA 0.068 62.369 62.300 0.002 0.000 0.976 69 V CB 1.175 33.006 31.823 0.013 0.000 0.993 69 V HN 0.179 nan 8.190 nan 0.000 0.475 70 E N 3.355 123.545 120.200 -0.017 0.000 2.216 70 E HA 0.361 4.711 4.350 -0.000 0.000 0.192 70 E C 0.514 177.092 176.600 -0.036 0.000 0.973 70 E CA 0.708 57.087 56.400 -0.036 0.000 0.851 70 E CB 0.675 30.336 29.700 -0.064 0.000 0.804 70 E HN 0.775 nan 8.360 nan 0.000 0.477 71 A N 0.772 123.588 122.820 -0.008 0.000 2.587 71 A HA 0.549 4.868 4.320 -0.000 0.000 0.293 71 A C -1.118 176.518 177.584 0.087 0.000 1.087 71 A CA -0.772 51.297 52.037 0.054 0.000 0.692 71 A CB 1.708 20.731 19.000 0.039 0.000 1.291 71 A HN 0.046 nan 8.150 nan 0.000 0.407 72 V N -0.431 119.538 119.914 0.092 0.000 2.540 72 V HA 0.740 4.860 4.120 -0.000 0.000 0.302 72 V C -0.541 175.487 176.094 -0.110 0.000 1.035 72 V CA -0.623 61.678 62.300 0.002 0.000 0.873 72 V CB 1.176 32.995 31.823 -0.007 0.000 0.992 72 V HN 0.695 nan 8.190 nan 0.000 0.428 73 I N 5.581 126.030 120.570 -0.201 0.000 2.337 73 I HA 0.390 4.560 4.170 -0.000 0.000 0.291 73 I C -0.195 175.713 176.117 -0.348 0.000 1.046 73 I CA -0.165 60.896 61.300 -0.399 0.000 1.324 73 I CB 1.167 38.830 38.000 -0.562 0.000 1.409 73 I HN 0.544 nan 8.210 nan 0.000 0.494 74 I N 6.731 127.087 120.570 -0.357 0.000 2.307 74 I HA 0.304 4.474 4.170 -0.000 0.000 0.287 74 I C 0.500 176.425 176.117 -0.320 0.000 1.054 74 I CA -0.015 61.096 61.300 -0.316 0.000 1.218 74 I CB 1.014 38.814 38.000 -0.333 0.000 1.398 74 I HN 0.658 nan 8.210 nan 0.000 0.475 75 A N 4.925 127.630 122.820 -0.192 0.000 3.214 75 A HA 0.497 4.817 4.320 -0.000 0.000 0.304 75 A C 0.281 177.932 177.584 0.111 0.000 0.969 75 A CA -0.420 51.612 52.037 -0.009 0.000 0.986 75 A CB -0.062 18.950 19.000 0.021 0.000 1.073 75 A HN 0.626 nan 8.150 nan 0.000 0.487 76 T N -2.629 111.935 114.554 0.017 0.000 2.927 76 T HA 0.740 5.090 4.350 -0.000 0.000 0.286 76 T C -3.212 171.214 174.700 -0.457 0.000 1.040 76 T CA -2.537 59.516 62.100 -0.078 0.000 1.010 76 T CB 1.274 70.072 68.868 -0.117 0.000 1.177 76 T HN 0.025 nan 8.240 nan 0.000 0.546 77 P HA 0.152 nan 4.420 nan 0.000 0.266 77 P C -1.728 174.960 177.300 -1.020 0.000 1.195 77 P CA -1.219 61.227 63.100 -1.090 0.000 0.768 77 P CB 0.081 31.512 31.700 -0.448 0.000 0.838 78 P HA -0.195 nan 4.420 nan 0.000 0.219 78 P C 1.033 177.850 177.300 -0.804 0.000 1.146 78 P CA 1.507 63.755 63.100 -1.420 0.000 0.808 78 P CB -0.375 30.825 31.700 -0.833 0.000 0.779 79 A N 0.138 122.642 122.820 -0.528 0.000 2.070 79 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 79 A C 2.114 179.533 177.584 -0.276 0.000 1.159 79 A CA 2.265 54.101 52.037 -0.336 0.000 0.656 79 A CB -1.637 17.214 19.000 -0.249 0.000 0.800 79 A HN 0.402 nan 8.150 nan 0.000 0.453 80 T N -4.867 109.495 114.554 -0.319 0.000 3.040 80 T HA 0.114 4.464 4.350 -0.000 0.000 0.250 80 T C 1.379 175.965 174.700 -0.190 0.000 1.058 80 T CA 0.675 62.632 62.100 -0.239 0.000 0.988 80 T CB -0.666 68.057 68.868 -0.241 0.000 0.993 80 T HN 0.667 nan 8.240 nan 0.000 0.519 81 H N 1.104 120.017 119.070 -0.263 0.000 2.352 81 H HA 0.047 4.603 4.556 -0.000 0.000 0.299 81 H C 2.695 177.900 175.328 -0.205 0.000 1.097 81 H CA 0.997 56.900 56.048 -0.242 0.000 1.311 81 H CB -0.009 29.636 29.762 -0.196 0.000 1.377 81 H HN 0.551 nan 8.280 nan 0.000 0.504 82 A N 1.039 123.842 122.820 -0.029 0.000 1.855 82 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 82 A C 2.201 179.741 177.584 -0.073 0.000 1.191 82 A CA 1.646 53.659 52.037 -0.040 0.000 0.613 82 A CB -0.555 18.426 19.000 -0.031 0.000 0.829 82 A HN 0.538 nan 8.150 nan 0.000 0.442 83 E N -0.041 120.098 120.200 -0.102 0.000 2.070 83 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 83 E C 1.863 178.348 176.600 -0.191 0.000 1.004 83 E CA 1.828 58.170 56.400 -0.097 0.000 0.805 83 E CB -0.282 29.361 29.700 -0.095 0.000 0.744 83 E HN 0.670 nan 8.360 nan 0.000 0.451 84 I N 0.415 120.731 120.570 -0.423 0.000 2.286 84 I HA -0.196 3.973 4.170 -0.000 0.000 0.245 84 I C 2.457 178.423 176.117 -0.252 0.000 1.104 84 I CA 1.286 62.196 61.300 -0.650 0.000 1.397 84 I CB -0.424 37.091 38.000 -0.809 0.000 1.072 84 I HN 0.155 nan 8.210 nan 0.000 0.417 85 T N 1.589 116.041 114.554 -0.171 0.000 2.746 85 T HA -0.100 4.249 4.350 -0.000 0.000 0.267 85 T C 2.008 176.693 174.700 -0.025 0.000 1.039 85 T CA 1.218 63.266 62.100 -0.087 0.000 1.142 85 T CB -0.329 68.493 68.868 -0.076 0.000 0.866 85 T HN 0.219 nan 8.240 nan 0.000 0.444 86 L N 0.762 121.976 121.223 -0.015 0.000 2.042 86 L HA -0.134 4.205 4.340 -0.000 0.000 0.210 86 L C 3.038 179.942 176.870 0.057 0.000 1.076 86 L CA 1.280 56.135 54.840 0.023 0.000 0.749 86 L CB -0.673 41.402 42.059 0.026 0.000 0.893 86 L HN 0.254 nan 8.230 nan 0.000 0.432 87 A N -0.082 122.794 122.820 0.094 0.000 1.877 87 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 87 A C 2.525 180.190 177.584 0.136 0.000 1.186 87 A CA 1.849 53.991 52.037 0.175 0.000 0.620 87 A CB -0.751 18.498 19.000 0.415 0.000 0.822 87 A HN 0.415 nan 8.150 nan 0.000 0.443 88 A N -0.074 122.806 122.820 0.100 0.000 1.877 88 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 88 A C 2.134 179.750 177.584 0.054 0.000 1.186 88 A CA 1.497 53.579 52.037 0.074 0.000 0.620 88 A CB -0.663 18.360 19.000 0.039 0.000 0.822 88 A HN 0.487 nan 8.150 nan 0.000 0.443 89 I N -0.090 120.506 120.570 0.045 0.000 2.118 89 I HA -0.365 3.805 4.170 -0.000 0.000 0.241 89 I C 2.990 179.132 176.117 0.042 0.000 1.070 89 I CA 1.375 62.700 61.300 0.042 0.000 1.327 89 I CB -0.378 37.646 38.000 0.039 0.000 1.034 89 I HN 0.373 nan 8.210 nan 0.000 0.405 90 A N -0.432 122.416 122.820 0.047 0.000 1.978 90 A HA -0.204 4.115 4.320 -0.000 0.000 0.220 90 A C 2.368 179.975 177.584 0.039 0.000 1.170 90 A CA 2.225 54.288 52.037 0.043 0.000 0.636 90 A CB -0.630 18.400 19.000 0.050 0.000 0.810 90 A HN 0.422 nan 8.150 nan 0.000 0.448 91 S N -1.889 113.838 115.700 0.045 0.000 2.562 91 S HA 0.327 4.797 4.470 -0.000 0.000 0.221 91 S C 1.400 176.016 174.600 0.027 0.000 0.975 91 S CA 0.899 59.120 58.200 0.037 0.000 0.918 91 S CB -0.026 63.202 63.200 0.047 0.000 0.772 91 S HN 1.649 nan 8.310 nan 0.000 0.531 92 G N 1.306 110.122 108.800 0.027 0.000 2.132 92 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.234 92 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.234 92 G C -0.176 174.733 174.900 0.014 0.000 0.989 92 G CA -0.107 45.004 45.100 0.019 0.000 0.676 92 G HN 0.418 nan 8.290 nan 0.000 0.522 93 K N 0.761 121.175 120.400 0.023 0.000 2.201 93 K HA 0.726 5.045 4.320 -0.000 0.000 0.278 93 K C 0.884 177.502 176.600 0.030 0.000 1.027 93 K CA 0.325 56.625 56.287 0.021 0.000 0.909 93 K CB 1.458 33.978 32.500 0.033 0.000 1.062 93 K HN 0.620 nan 8.250 nan 0.000 0.465 94 A N 2.116 124.945 122.820 0.015 0.000 2.448 94 A HA 0.301 4.621 4.320 -0.000 0.000 0.239 94 A C -0.453 177.234 177.584 0.173 0.000 1.080 94 A CA -0.219 51.847 52.037 0.049 0.000 0.779 94 A CB 0.351 19.284 19.000 -0.112 0.000 1.026 94 A HN 0.443 nan 8.150 nan 0.000 0.499 95 V N 1.965 122.004 119.914 0.208 0.000 2.638 95 V HA 0.389 4.509 4.120 -0.000 0.000 0.306 95 V C -0.847 175.164 176.094 -0.138 0.000 1.052 95 V CA -0.440 61.896 62.300 0.058 0.000 0.885 95 V CB 1.531 33.349 31.823 -0.008 0.000 0.999 95 V HN 0.809 nan 8.190 nan 0.000 0.424 96 L N 6.109 126.940 121.223 -0.653 0.000 2.277 96 L HA 0.712 5.052 4.340 -0.000 0.000 0.284 96 L C -0.495 176.101 176.870 -0.456 0.000 1.028 96 L CA 0.064 54.427 54.840 -0.796 0.000 0.835 96 L CB 1.406 42.576 42.059 -1.482 0.000 1.215 96 L HN 0.534 nan 8.230 nan 0.000 0.425 97 V N 5.265 124.995 119.914 -0.306 0.000 2.547 97 V HA 0.473 4.593 4.120 -0.000 0.000 0.299 97 V C 0.221 176.120 176.094 -0.324 0.000 1.040 97 V CA -0.528 61.550 62.300 -0.372 0.000 0.913 97 V CB 1.845 33.448 31.823 -0.366 0.000 0.992 97 V HN 0.857 nan 8.190 nan 0.000 0.449 98 E N 2.915 122.886 120.200 -0.381 0.000 2.390 98 E HA 0.240 4.589 4.350 -0.000 0.000 0.261 98 E C -0.535 176.046 176.600 -0.032 0.000 1.076 98 E CA -0.438 55.899 56.400 -0.106 0.000 0.905 98 E CB 0.821 30.578 29.700 0.094 0.000 0.984 98 E HN 0.714 nan 8.360 nan 0.000 0.427 99 K N 2.096 122.536 120.400 0.067 0.000 2.168 99 K HA 0.280 4.599 4.320 -0.000 0.000 0.258 99 K C -2.528 174.254 176.600 0.303 0.000 1.010 99 K CA -1.500 54.864 56.287 0.127 0.000 0.929 99 K CB -0.207 32.365 32.500 0.120 0.000 0.998 99 K HN 0.069 nan 8.250 nan 0.000 0.479 100 P HA -0.040 nan 4.420 nan 0.000 0.272 100 P C 0.426 177.891 177.300 0.275 0.000 1.223 100 P CA -0.574 62.706 63.100 0.300 0.000 0.784 100 P CB 0.628 32.569 31.700 0.401 0.000 0.923 101 L N 1.889 123.250 121.223 0.229 0.000 1.990 101 L HA -0.084 4.256 4.340 -0.000 0.000 0.213 101 L C 1.074 178.092 176.870 0.247 0.000 1.072 101 L CA 2.751 57.709 54.840 0.196 0.000 0.755 101 L CB -1.040 41.103 42.059 0.141 0.000 0.889 101 L HN 0.735 nan 8.230 nan 0.000 0.432 102 T N -5.001 109.655 114.554 0.171 0.000 2.696 102 T HA 0.407 4.757 4.350 -0.000 0.000 0.291 102 T C 0.155 174.858 174.700 0.005 0.000 1.095 102 T CA -0.525 61.595 62.100 0.033 0.000 1.026 102 T CB 0.546 69.425 68.868 0.018 0.000 1.390 102 T HN 0.031 nan 8.240 nan 0.000 0.513 103 L N 0.134 121.214 121.223 -0.237 0.000 2.818 103 L HA 0.513 4.853 4.340 -0.000 0.000 0.243 103 L C -0.149 176.400 176.870 -0.535 0.000 1.185 103 L CA -0.058 54.377 54.840 -0.676 0.000 0.988 103 L CB -0.198 41.412 42.059 -0.748 0.000 1.292 103 L HN 0.749 nan 8.230 nan 0.000 0.519 104 D N -0.898 119.418 120.400 -0.139 0.000 2.966 104 D HA 0.172 4.812 4.640 -0.000 0.000 0.222 104 D C 0.285 176.623 176.300 0.064 0.000 1.292 104 D CA -0.530 53.445 54.000 -0.042 0.000 0.907 104 D CB 1.761 42.513 40.800 -0.081 0.000 1.621 104 D HN -0.163 nan 8.370 nan 0.000 0.557 105 L N 4.271 125.559 121.223 0.107 0.000 2.056 105 L HA 0.161 4.500 4.340 -0.000 0.000 0.207 105 L C 2.089 178.998 176.870 0.066 0.000 1.078 105 L CA 2.454 57.358 54.840 0.107 0.000 0.749 105 L CB -0.617 41.508 42.059 0.109 0.000 0.901 105 L HN 0.648 nan 8.230 nan 0.000 0.433 106 A N -0.837 122.010 122.820 0.044 0.000 1.908 106 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 106 A C 2.171 179.771 177.584 0.026 0.000 1.181 106 A CA 1.916 53.971 52.037 0.030 0.000 0.627 106 A CB -0.614 18.398 19.000 0.019 0.000 0.818 106 A HN 0.602 nan 8.150 nan 0.000 0.445 107 E N -0.378 119.833 120.200 0.018 0.000 2.051 107 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 107 E C 2.362 178.979 176.600 0.030 0.000 0.991 107 E CA 0.974 57.381 56.400 0.012 0.000 0.799 107 E CB -0.302 29.392 29.700 -0.010 0.000 0.748 107 E HN 0.619 nan 8.360 nan 0.000 0.449 108 A N 1.408 124.258 122.820 0.049 0.000 1.933 108 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 108 A C 1.918 179.537 177.584 0.059 0.000 1.175 108 A CA 1.528 53.606 52.037 0.067 0.000 0.628 108 A CB -0.423 18.636 19.000 0.099 0.000 0.814 108 A HN 0.174 nan 8.150 nan 0.000 0.444 109 E N -0.244 119.987 120.200 0.053 0.000 2.077 109 E HA -0.103 4.246 4.350 -0.000 0.000 0.193 109 E C 2.343 178.967 176.600 0.039 0.000 0.989 109 E CA 0.882 57.309 56.400 0.046 0.000 0.800 109 E CB -0.313 29.412 29.700 0.041 0.000 0.746 109 E HN 0.624 nan 8.360 nan 0.000 0.452 110 A N 0.993 123.833 122.820 0.033 0.000 1.892 110 A HA -0.205 4.114 4.320 -0.000 0.000 0.218 110 A C 2.528 180.131 177.584 0.031 0.000 1.188 110 A CA 1.587 53.641 52.037 0.029 0.000 0.631 110 A CB -0.901 18.112 19.000 0.022 0.000 0.822 110 A HN 0.136 nan 8.150 nan 0.000 0.447 111 V N -0.155 119.778 119.914 0.033 0.000 2.287 111 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 111 V C 3.062 179.183 176.094 0.045 0.000 1.053 111 V CA 2.113 64.435 62.300 0.036 0.000 1.027 111 V CB -1.356 30.489 31.823 0.036 0.000 0.646 111 V HN 0.651 nan 8.190 nan 0.000 0.447 112 A N -0.058 122.792 122.820 0.050 0.000 1.902 112 A HA -0.133 4.186 4.320 -0.000 0.000 0.217 112 A C 2.425 180.037 177.584 0.046 0.000 1.181 112 A CA 2.192 54.260 52.037 0.052 0.000 0.623 112 A CB -0.801 18.232 19.000 0.054 0.000 0.818 112 A HN 0.592 nan 8.150 nan 0.000 0.443 113 A N -0.333 122.511 122.820 0.039 0.000 1.933 113 A HA 0.190 4.510 4.320 -0.000 0.000 0.218 113 A C 2.472 180.077 177.584 0.035 0.000 1.175 113 A CA 2.042 54.100 52.037 0.035 0.000 0.628 113 A CB -0.881 18.137 19.000 0.030 0.000 0.814 113 A HN 1.012 nan 8.150 nan 0.000 0.444 114 A N -0.281 122.560 122.820 0.036 0.000 1.897 114 A HA 0.282 4.601 4.320 -0.000 0.000 0.215 114 A C 2.488 180.095 177.584 0.040 0.000 1.181 114 A CA 1.723 53.781 52.037 0.035 0.000 0.620 114 A CB -0.958 18.063 19.000 0.034 0.000 0.821 114 A HN 0.986 nan 8.150 nan 0.000 0.443 115 A N 0.023 122.871 122.820 0.046 0.000 1.902 115 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 115 A C 2.138 179.753 177.584 0.052 0.000 1.181 115 A CA 2.021 54.090 52.037 0.054 0.000 0.623 115 A CB -0.479 18.562 19.000 0.068 0.000 0.818 115 A HN 0.536 nan 8.150 nan 0.000 0.443 116 K N -0.378 120.050 120.400 0.048 0.000 2.097 116 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 116 K C 2.051 178.673 176.600 0.037 0.000 1.049 116 K CA 1.237 57.550 56.287 0.043 0.000 0.933 116 K CB -0.286 32.237 32.500 0.039 0.000 0.717 116 K HN 0.387 nan 8.250 nan 0.000 0.442 117 A N 0.302 123.142 122.820 0.034 0.000 1.968 117 A HA -0.084 4.235 4.320 -0.000 0.000 0.217 117 A C 1.975 179.576 177.584 0.028 0.000 1.169 117 A CA 1.831 53.886 52.037 0.029 0.000 0.638 117 A CB -0.456 18.561 19.000 0.027 0.000 0.812 117 A HN 0.585 nan 8.150 nan 0.000 0.446 118 T N -5.222 109.351 114.554 0.032 0.000 3.014 118 T HA 0.393 4.743 4.350 -0.000 0.000 0.250 118 T C 1.470 176.188 174.700 0.031 0.000 1.060 118 T CA 1.104 63.222 62.100 0.030 0.000 1.040 118 T CB 0.043 68.930 68.868 0.032 0.000 0.971 118 T HN 1.582 nan 8.240 nan 0.000 0.497 119 G N 1.354 110.177 108.800 0.037 0.000 2.187 119 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.261 119 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.261 119 G C 0.233 175.161 174.900 0.047 0.000 1.000 119 G CA 0.310 45.436 45.100 0.042 0.000 0.718 119 G HN 0.671 nan 8.290 nan 0.000 0.519 123 W N 3.463 124.839 121.300 0.126 0.000 2.551 123 W HA 0.807 5.466 4.660 -0.001 0.000 0.330 123 W C -0.225 176.296 176.519 0.004 0.000 1.063 123 W CA -1.190 56.234 57.345 0.132 0.000 1.222 123 W CB 1.784 31.395 29.460 0.252 0.000 1.349 123 W HN 0.354 nan 8.180 nan 0.000 0.536 124 V N 2.576 122.618 119.914 0.214 0.000 2.472 124 V HA 0.171 4.291 4.120 -0.000 0.000 0.290 124 V C 0.474 176.608 176.094 0.067 0.000 1.037 124 V CA -1.043 61.251 62.300 -0.011 0.000 0.908 124 V CB 1.675 33.372 31.823 -0.210 0.000 0.985 124 V HN 0.414 nan 8.190 nan 0.000 0.454 125 E N 3.080 123.273 120.200 -0.011 0.000 2.346 125 E HA 0.079 4.429 4.350 -0.000 0.000 0.317 125 E C -0.401 176.280 176.600 0.136 0.000 1.404 125 E CA -0.271 56.197 56.400 0.113 0.000 1.534 125 E CB -0.440 29.287 29.700 0.045 0.000 1.309 125 E HN 0.733 nan 8.360 nan 0.000 0.499 126 H N 0.556 119.799 119.070 0.288 0.000 3.157 126 H HA 0.057 4.612 4.556 -0.000 0.000 0.260 126 H C 1.279 176.769 175.328 0.269 0.000 1.232 126 H CA -0.047 56.127 56.048 0.210 0.000 1.488 126 H CB 0.716 30.522 29.762 0.073 0.000 1.548 126 H HN 0.122 nan 8.280 nan 0.000 0.487 127 T N 1.826 116.626 114.554 0.410 0.000 2.881 127 T HA -0.229 4.121 4.350 -0.000 0.000 0.270 127 T C 2.053 176.932 174.700 0.298 0.000 1.068 127 T CA 1.077 63.408 62.100 0.384 0.000 1.131 127 T CB 0.043 69.068 68.868 0.261 0.000 0.871 127 T HN 0.486 nan 8.240 nan 0.000 0.479 128 Q N 0.970 120.839 119.800 0.115 0.000 2.124 128 Q HA 0.035 4.374 4.340 -0.000 0.000 0.202 128 Q C 1.928 177.836 176.000 -0.155 0.000 0.977 128 Q CA 1.235 56.947 55.803 -0.150 0.000 0.850 128 Q CB -0.625 27.733 28.738 -0.633 0.000 0.901 128 Q HN 0.534 nan 8.270 nan 0.000 0.429 129 L N -0.857 120.267 121.223 -0.166 0.000 2.456 129 L HA -0.036 4.304 4.340 -0.000 0.000 0.224 129 L C 0.645 177.295 176.870 -0.366 0.000 1.148 129 L CA 0.414 55.121 54.840 -0.223 0.000 0.825 129 L CB -0.190 41.675 42.059 -0.323 0.000 0.937 129 L HN 0.189 nan 8.230 nan 0.000 0.450 130 F N -1.264 118.750 119.950 0.106 0.000 2.639 130 F HA 0.200 4.727 4.527 -0.001 0.000 0.302 130 F C 0.902 176.772 175.800 0.117 0.000 1.097 130 F CA -0.690 57.380 58.000 0.116 0.000 1.294 130 F CB -0.107 38.968 39.000 0.125 0.000 1.027 130 F HN -0.018 nan 8.300 nan 0.000 0.550 131 N N 1.943 120.788 118.700 0.241 0.000 2.419 131 N HA 0.182 4.922 4.740 -0.000 0.000 0.264 131 N C -1.980 173.640 175.510 0.184 0.000 1.031 131 N CA -2.446 50.724 53.050 0.201 0.000 0.951 131 N CB 1.593 40.186 38.487 0.176 0.000 1.101 131 N HN -0.152 nan 8.380 nan 0.000 0.488 132 P HA -0.081 nan 4.420 nan 0.000 0.219 132 P C 0.653 178.000 177.300 0.078 0.000 1.146 132 P CA 1.070 64.227 63.100 0.094 0.000 0.808 132 P CB 0.210 31.954 31.700 0.073 0.000 0.779 133 A N -1.105 121.776 122.820 0.101 0.000 1.930 133 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 133 A C 2.184 179.844 177.584 0.126 0.000 1.175 133 A CA 1.047 53.140 52.037 0.092 0.000 0.627 133 A CB -1.855 17.202 19.000 0.096 0.000 0.815 133 A HN 0.309 nan 8.150 nan 0.000 0.443 134 W N 0.787 122.073 121.300 -0.023 0.000 2.409 134 W HA -0.102 4.558 4.660 -0.000 0.000 0.299 134 W C 1.658 178.143 176.519 -0.056 0.000 1.203 134 W CA 1.539 58.856 57.345 -0.047 0.000 1.298 134 W CB 0.001 29.424 29.460 -0.062 0.000 1.127 134 W HN 0.385 nan 8.180 nan 0.000 0.528 135 E N 0.602 120.759 120.200 -0.071 0.000 2.110 135 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 135 E C 2.294 178.783 176.600 -0.185 0.000 0.988 135 E CA 1.413 57.709 56.400 -0.174 0.000 0.804 135 E CB -0.655 29.013 29.700 -0.053 0.000 0.745 135 E HN 0.302 nan 8.360 nan 0.000 0.458 136 A N 1.387 124.141 122.820 -0.110 0.000 1.933 136 A HA -0.128 4.191 4.320 -0.000 0.000 0.218 136 A C 2.280 179.772 177.584 -0.153 0.000 1.175 136 A CA 0.971 52.948 52.037 -0.100 0.000 0.628 136 A CB -0.635 18.337 19.000 -0.048 0.000 0.814 136 A HN 0.250 nan 8.150 nan 0.000 0.444 137 L N -0.421 120.677 121.223 -0.209 0.000 1.994 137 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 137 L C 2.449 179.088 176.870 -0.386 0.000 1.071 137 L CA 1.949 56.626 54.840 -0.270 0.000 0.745 137 L CB -0.302 41.590 42.059 -0.279 0.000 0.892 137 L HN 0.318 nan 8.230 nan 0.000 0.431 138 K N -0.191 119.855 120.400 -0.590 0.000 2.147 138 K HA -0.141 4.178 4.320 -0.000 0.000 0.205 138 K C 1.948 178.375 176.600 -0.289 0.000 1.049 138 K CA 1.211 57.196 56.287 -0.504 0.000 0.936 138 K CB -0.273 31.863 32.500 -0.606 0.000 0.722 138 K HN 0.462 nan 8.250 nan 0.000 0.446 139 A N 1.097 123.778 122.820 -0.231 0.000 2.119 139 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 139 A C 1.215 178.727 177.584 -0.119 0.000 1.153 139 A CA 1.449 53.397 52.037 -0.148 0.000 0.692 139 A CB -0.063 18.869 19.000 -0.113 0.000 0.799 139 A HN 0.194 nan 8.150 nan 0.000 0.458 140 D N -1.326 118.996 120.400 -0.130 0.000 2.402 140 D HA 0.280 4.919 4.640 -0.000 0.000 0.216 140 D C 1.380 177.623 176.300 -0.095 0.000 1.128 140 D CA -0.113 53.831 54.000 -0.093 0.000 0.833 140 D CB 0.020 40.776 40.800 -0.074 0.000 0.971 140 D HN 0.319 nan 8.370 nan 0.000 0.503 141 L N -0.322 120.828 121.223 -0.122 0.000 2.141 141 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 141 L C 2.091 178.912 176.870 -0.081 0.000 1.094 141 L CA 1.002 55.773 54.840 -0.116 0.000 0.763 141 L CB -0.327 41.644 42.059 -0.147 0.000 0.908 141 L HN 0.113 nan 8.230 nan 0.000 0.437 142 T N -0.766 113.745 114.554 -0.071 0.000 2.737 142 T HA -0.205 4.144 4.350 -0.000 0.000 0.269 142 T C 2.021 176.696 174.700 -0.042 0.000 1.040 142 T CA 1.723 63.791 62.100 -0.053 0.000 1.142 142 T CB -0.234 68.605 68.868 -0.048 0.000 0.861 142 T HN 0.559 nan 8.240 nan 0.000 0.456 143 S N 1.660 117.334 115.700 -0.042 0.000 2.474 143 S HA -0.035 4.435 4.470 -0.000 0.000 0.235 143 S C 1.934 176.520 174.600 -0.024 0.000 0.997 143 S CA 0.843 59.024 58.200 -0.032 0.000 0.949 143 S CB -0.827 62.356 63.200 -0.029 0.000 0.766 143 S HN 0.794 nan 8.310 nan 0.000 0.517 144 I N -2.384 118.169 120.570 -0.028 0.000 3.968 144 I HA 0.526 4.696 4.170 -0.000 0.000 0.328 144 I C 1.099 177.209 176.117 -0.011 0.000 1.290 144 I CA 0.018 61.309 61.300 -0.015 0.000 1.163 144 I CB -0.494 37.495 38.000 -0.018 0.000 1.024 144 I HN 0.395 nan 8.210 nan 0.000 0.413 145 G N 2.057 110.844 108.800 -0.021 0.000 2.750 145 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.228 145 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.228 145 G C -2.612 172.276 174.900 -0.018 0.000 1.367 145 G CA -0.580 44.509 45.100 -0.018 0.000 0.871 145 G HN 0.301 nan 8.290 nan 0.000 0.560 146 P HA 0.224 nan 4.420 nan 0.000 0.261 146 P C 0.500 177.797 177.300 -0.006 0.000 1.173 146 P CA 0.236 63.327 63.100 -0.015 0.000 0.760 146 P CB 0.160 31.854 31.700 -0.010 0.000 0.783 147 I N 3.720 124.282 120.570 -0.015 0.000 2.556 147 I HA -0.017 4.153 4.170 -0.000 0.000 0.284 147 I C 1.613 177.739 176.117 0.015 0.000 1.114 147 I CA 0.209 61.508 61.300 -0.001 0.000 1.418 147 I CB 0.349 38.330 38.000 -0.032 0.000 1.394 147 I HN 0.340 nan 8.210 nan 0.000 0.552 148 L N 5.817 127.069 121.223 0.047 0.000 2.500 148 L HA 0.480 4.820 4.340 -0.000 0.000 0.219 148 L C 0.669 177.559 176.870 0.033 0.000 1.057 148 L CA 0.125 54.986 54.840 0.036 0.000 0.854 148 L CB 0.024 42.105 42.059 0.036 0.000 1.078 148 L HN 0.747 nan 8.230 nan 0.000 0.480 149 A N -0.363 122.513 122.820 0.093 0.000 2.605 149 A HA 0.692 5.012 4.320 -0.000 0.000 0.294 149 A C -1.525 176.196 177.584 0.227 0.000 1.062 149 A CA -0.416 51.680 52.037 0.098 0.000 0.682 149 A CB 1.601 20.593 19.000 -0.014 0.000 1.278 149 A HN -0.210 nan 8.150 nan 0.000 0.410 150 V N 1.204 121.200 119.914 0.136 0.000 2.760 150 V HA 0.851 4.971 4.120 -0.000 0.000 0.309 150 V C -0.223 175.934 176.094 0.106 0.000 1.077 150 V CA -0.603 61.768 62.300 0.119 0.000 0.910 150 V CB 1.934 33.773 31.823 0.026 0.000 1.008 150 V HN 1.245 nan 8.190 nan 0.000 0.424 151 R N 2.166 122.724 120.500 0.097 0.000 2.651 151 R HA 0.889 5.229 4.340 -0.000 0.000 0.278 151 R C -1.029 175.315 176.300 0.073 0.000 1.010 151 R CA -0.347 55.778 56.100 0.041 0.000 0.896 151 R CB 2.386 32.627 30.300 -0.098 0.000 1.211 151 R HN 0.830 nan 8.270 nan 0.000 0.456 152 S N 0.720 116.518 115.700 0.163 0.000 2.588 152 S HA 0.516 4.986 4.470 -0.000 0.000 0.275 152 S C -1.144 173.656 174.600 0.333 0.000 1.130 152 S CA -0.876 57.495 58.200 0.286 0.000 0.855 152 S CB 2.198 65.479 63.200 0.135 0.000 1.116 152 S HN 0.807 nan 8.310 nan 0.000 0.472 153 E N 0.199 120.599 120.200 0.333 0.000 2.290 153 E HA 0.623 4.972 4.350 -0.000 0.000 0.274 153 E C -1.641 175.020 176.600 0.102 0.000 0.889 153 E CA -1.022 55.515 56.400 0.227 0.000 0.760 153 E CB 1.950 31.814 29.700 0.274 0.000 1.206 153 E HN 1.022 nan 8.360 nan 0.000 0.419 154 A N 3.029 125.917 122.820 0.112 0.000 2.332 154 A HA 0.796 5.115 4.320 -0.000 0.000 0.300 154 A C -0.485 177.175 177.584 0.127 0.000 1.153 154 A CA -0.065 51.996 52.037 0.041 0.000 0.764 154 A CB 1.523 20.565 19.000 0.071 0.000 1.174 154 A HN 0.554 nan 8.150 nan 0.000 0.467 155 G N 1.237 110.027 108.800 -0.016 0.000 2.659 155 G HA2 0.622 4.582 3.960 -0.000 0.000 0.296 155 G HA3 0.622 4.582 3.960 -0.000 0.000 0.296 155 G C -1.372 173.509 174.900 -0.032 0.000 1.369 155 G CA -0.496 44.665 45.100 0.102 0.000 0.937 155 G HN 0.722 nan 8.290 nan 0.000 0.485 156 N N -1.302 117.476 118.700 0.129 0.000 3.116 156 N HA 0.227 4.967 4.740 -0.000 0.000 0.244 156 N C -1.564 173.936 175.510 -0.016 0.000 1.485 156 N CA -0.620 52.432 53.050 0.003 0.000 0.884 156 N CB 1.382 39.880 38.487 0.018 0.000 1.415 156 N HN 0.442 nan 8.380 nan 0.000 0.524 157 H N 1.022 120.149 119.070 0.095 0.000 2.787 157 H HA 0.388 4.943 4.556 -0.001 0.000 0.275 157 H C 1.156 176.420 175.328 -0.106 0.000 1.183 157 H CA 0.621 56.721 56.048 0.087 0.000 1.290 157 H CB -0.134 29.690 29.762 0.103 0.000 1.438 157 H HN 0.864 nan 8.280 nan 0.000 0.487 158 G N 4.799 113.395 108.800 -0.339 0.000 2.569 158 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.259 158 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.259 158 G C -2.390 172.376 174.900 -0.223 0.000 1.263 158 G CA -0.987 43.549 45.100 -0.940 0.000 0.928 158 G HN 0.463 nan 8.290 nan 0.000 0.572 159 P HA 0.497 nan 4.420 nan 0.000 0.274 159 P C -0.977 176.071 177.300 -0.420 0.000 1.231 159 P CA -0.067 62.840 63.100 -0.321 0.000 0.790 159 P CB 0.246 31.881 31.700 -0.107 0.000 0.951 160 Y N 1.136 121.462 120.300 0.043 0.000 2.356 160 Y HA 0.518 5.067 4.550 -0.001 0.000 0.334 160 Y C 0.673 176.585 175.900 0.020 0.000 0.958 160 Y CA -0.393 57.722 58.100 0.024 0.000 1.196 160 Y CB 1.219 39.694 38.460 0.024 0.000 1.137 160 Y HN 0.081 nan 8.280 nan 0.000 0.485 161 R N 3.627 124.205 120.500 0.129 0.000 2.502 161 R HA 0.444 4.784 4.340 -0.000 0.000 0.300 161 R C -3.013 173.332 176.300 0.074 0.000 0.984 161 R CA -2.138 54.013 56.100 0.084 0.000 0.882 161 R CB 1.519 31.852 30.300 0.054 0.000 1.180 161 R HN 0.323 nan 8.270 nan 0.000 0.444 162 P HA -0.004 nan 4.420 nan 0.000 0.261 162 P C 0.657 177.979 177.300 0.037 0.000 1.183 162 P CA 0.856 63.981 63.100 0.041 0.000 0.761 162 P CB 0.684 32.403 31.700 0.031 0.000 0.785 163 G N 2.501 111.318 108.800 0.028 0.000 2.166 163 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.260 163 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.260 163 G C 0.711 175.636 174.900 0.042 0.000 0.986 163 G CA -0.050 45.065 45.100 0.024 0.000 0.683 163 G HN 0.892 nan 8.290 nan 0.000 0.527 164 G N -0.976 107.860 108.800 0.059 0.000 2.664 164 G HA2 0.496 4.456 3.960 -0.000 0.000 0.242 164 G HA3 0.496 4.456 3.960 -0.000 0.000 0.242 164 G C 0.631 175.593 174.900 0.104 0.000 1.225 164 G CA 0.116 45.271 45.100 0.090 0.000 0.849 164 G HN 1.052 nan 8.290 nan 0.000 0.581 165 V N 3.112 123.135 119.914 0.180 0.000 2.617 165 V HA 0.027 4.147 4.120 -0.000 0.000 0.304 165 V C -1.124 175.065 176.094 0.159 0.000 1.040 165 V CA -0.789 61.623 62.300 0.187 0.000 1.149 165 V CB 0.349 32.387 31.823 0.359 0.000 0.914 165 V HN 0.626 nan 8.190 nan 0.000 0.487 169 W N 1.176 122.545 121.300 0.116 0.000 2.480 169 W HA 0.044 4.705 4.660 0.000 0.000 0.299 169 W C 2.195 178.832 176.519 0.197 0.000 1.187 169 W CA 1.617 59.043 57.345 0.135 0.000 1.347 169 W CB -0.176 29.348 29.460 0.106 0.000 1.121 169 W HN 0.231 nan 8.180 nan 0.000 0.533 170 D N -1.148 119.529 120.400 0.461 0.000 2.091 170 D HA -0.174 4.466 4.640 -0.000 0.000 0.199 170 D C 1.780 178.397 176.300 0.528 0.000 0.980 170 D CA 1.565 55.861 54.000 0.492 0.000 0.831 170 D CB -0.442 40.652 40.800 0.490 0.000 0.987 170 D HN -0.057 nan 8.370 nan 0.000 0.460 171 W N 0.861 122.254 121.300 0.156 0.000 2.453 171 W HA 0.305 4.965 4.660 -0.000 0.000 0.289 171 W C 2.495 179.082 176.519 0.113 0.000 1.215 171 W CA 0.888 58.296 57.345 0.105 0.000 1.297 171 W CB -1.149 28.348 29.460 0.061 0.000 1.113 171 W HN 0.095 nan 8.180 nan 0.000 0.551 172 G N 0.149 109.133 108.800 0.307 0.000 2.443 172 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.219 172 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.219 172 G C 1.745 176.713 174.900 0.113 0.000 1.131 172 G CA 1.215 46.404 45.100 0.148 0.000 0.775 172 G HN 0.233 nan 8.290 nan 0.000 0.547 173 A N 0.624 123.553 122.820 0.180 0.000 1.908 173 A HA -0.148 4.171 4.320 -0.000 0.000 0.218 173 A C 2.055 179.754 177.584 0.191 0.000 1.181 173 A CA 2.107 54.259 52.037 0.192 0.000 0.627 173 A CB -0.766 18.426 19.000 0.319 0.000 0.818 173 A HN 0.528 nan 8.150 nan 0.000 0.445 174 H N 0.017 119.161 119.070 0.124 0.000 2.352 174 H HA -0.116 4.440 4.556 -0.000 0.000 0.299 174 H C 1.301 176.586 175.328 -0.072 0.000 1.097 174 H CA 2.115 58.192 56.048 0.049 0.000 1.311 174 H CB 0.036 29.821 29.762 0.039 0.000 1.377 174 H HN 0.446 nan 8.280 nan 0.000 0.504 175 D N -0.764 119.595 120.400 -0.069 0.000 2.216 175 D HA -0.059 4.580 4.640 -0.000 0.000 0.208 175 D C 2.371 178.566 176.300 -0.175 0.000 0.960 175 D CA 0.838 54.738 54.000 -0.167 0.000 0.861 175 D CB -0.176 40.604 40.800 -0.033 0.000 0.985 175 D HN 0.272 nan 8.370 nan 0.000 0.493 176 V N 1.843 121.688 119.914 -0.115 0.000 2.490 176 V HA -0.157 3.963 4.120 -0.000 0.000 0.250 176 V C 1.567 177.554 176.094 -0.179 0.000 1.061 176 V CA 1.100 63.332 62.300 -0.113 0.000 1.064 176 V CB -0.554 31.211 31.823 -0.096 0.000 0.670 176 V HN 0.208 nan 8.190 nan 0.000 0.461 180 L N 0.910 122.099 121.223 -0.057 0.000 2.141 180 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 180 L C 2.113 178.957 176.870 -0.043 0.000 1.094 180 L CA 2.379 57.208 54.840 -0.017 0.000 0.763 180 L CB -0.382 41.670 42.059 -0.011 0.000 0.908 180 L HN 0.510 nan 8.230 nan 0.000 0.437 181 D N -0.070 120.306 120.400 -0.040 0.000 2.144 181 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 181 D C 1.120 177.470 176.300 0.082 0.000 0.978 181 D CA 0.459 54.480 54.000 0.034 0.000 0.833 181 D CB 0.149 41.019 40.800 0.117 0.000 0.961 181 D HN -0.020 nan 8.370 nan 0.000 0.470 185 R N -0.693 119.835 120.500 0.047 0.000 2.741 185 R HA 0.626 4.966 4.340 -0.000 0.000 0.274 185 R C -2.123 174.308 176.300 0.218 0.000 1.029 185 R CA -1.034 55.133 56.100 0.111 0.000 0.880 185 R CB 0.462 30.836 30.300 0.123 0.000 1.264 185 R HN -0.102 nan 8.270 nan 0.000 0.465 186 D N 1.323 121.818 120.400 0.158 0.000 2.294 186 D HA 0.405 5.045 4.640 -0.000 0.000 0.250 186 D C -2.152 174.141 176.300 -0.012 0.000 1.058 186 D CA -1.405 52.661 54.000 0.110 0.000 0.950 186 D CB 1.280 42.094 40.800 0.023 0.000 1.158 186 D HN 0.281 nan 8.370 nan 0.000 0.453 187 P HA 0.168 nan 4.420 nan 0.000 0.277 187 P C -0.018 177.059 177.300 -0.370 0.000 1.240 187 P CA -0.286 62.352 63.100 -0.770 0.000 0.798 187 P CB 1.235 32.412 31.700 -0.871 0.000 0.979 188 D N -0.348 119.849 120.400 -0.339 0.000 2.194 188 D HA -0.028 4.612 4.640 -0.000 0.000 0.204 188 D C 0.692 176.898 176.300 -0.158 0.000 0.964 188 D CA 1.371 55.264 54.000 -0.179 0.000 0.846 188 D CB 0.210 40.933 40.800 -0.128 0.000 0.962 188 D HN 0.490 nan 8.370 nan 0.000 0.490 189 S N -1.058 114.521 115.700 -0.202 0.000 2.564 189 S HA 0.626 5.096 4.470 -0.000 0.000 0.274 189 S C -0.676 173.820 174.600 -0.172 0.000 1.124 189 S CA -0.729 57.384 58.200 -0.146 0.000 0.869 189 S CB 2.826 65.964 63.200 -0.104 0.000 1.105 189 S HN -0.146 nan 8.310 nan 0.000 0.472 190 T N 1.911 116.393 114.554 -0.120 0.000 2.971 190 T HA 0.829 5.179 4.350 -0.000 0.000 0.304 190 T C -0.980 173.680 174.700 -0.066 0.000 1.038 190 T CA -0.574 61.460 62.100 -0.110 0.000 1.007 190 T CB 1.567 70.367 68.868 -0.113 0.000 1.055 190 T HN 1.197 nan 8.240 nan 0.000 0.451 191 S N 1.187 116.855 115.700 -0.053 0.000 2.596 191 S HA 0.912 5.381 4.470 -0.000 0.000 0.270 191 S C -1.330 173.251 174.600 -0.031 0.000 1.155 191 S CA -1.059 57.125 58.200 -0.026 0.000 0.827 191 S CB 1.831 65.024 63.200 -0.011 0.000 1.130 191 S HN 1.039 nan 8.310 nan 0.000 0.467 192 A N 0.678 123.488 122.820 -0.016 0.000 2.355 192 A HA 0.882 5.202 4.320 -0.000 0.000 0.317 192 A C -0.395 177.169 177.584 -0.034 0.000 1.094 192 A CA -0.671 51.329 52.037 -0.062 0.000 0.764 192 A CB 1.658 20.638 19.000 -0.034 0.000 1.230 192 A HN 1.343 nan 8.150 nan 0.000 0.448 193 S N 1.628 117.254 115.700 -0.123 0.000 2.647 193 S HA 0.569 5.039 4.470 -0.000 0.000 0.300 193 S C -1.772 172.754 174.600 -0.124 0.000 1.129 193 S CA -0.303 57.874 58.200 -0.039 0.000 1.029 193 S CB 0.255 63.442 63.200 -0.023 0.000 1.007 193 S HN 0.544 nan 8.310 nan 0.000 0.484 194 W N 4.338 125.643 121.300 0.008 0.000 2.342 194 W HA 0.521 5.182 4.660 0.000 0.000 0.310 194 W C 1.158 177.682 176.519 0.007 0.000 1.128 194 W CA -0.596 56.754 57.345 0.008 0.000 1.322 194 W CB 0.887 30.351 29.460 0.007 0.000 1.251 194 W HN 0.898 nan 8.180 nan 0.000 0.439 195 A N 3.382 126.293 122.820 0.152 0.000 1.969 195 A HA 0.389 4.709 4.320 -0.000 0.000 0.218 195 A C 0.941 178.612 177.584 0.146 0.000 1.169 195 A CA 1.417 53.522 52.037 0.114 0.000 0.635 195 A CB -0.141 18.895 19.000 0.060 0.000 0.810 195 A HN 0.641 nan 8.150 nan 0.000 0.445 196 A N -1.339 121.611 122.820 0.217 0.000 2.540 196 A HA 0.700 5.020 4.320 -0.000 0.000 0.297 196 A C -0.491 177.240 177.584 0.244 0.000 1.056 196 A CA -0.508 51.634 52.037 0.175 0.000 0.700 196 A CB 1.035 20.109 19.000 0.124 0.000 1.280 196 A HN 0.329 nan 8.150 nan 0.000 0.398 197 R N 1.334 121.897 120.500 0.105 0.000 2.548 197 R HA 0.638 4.978 4.340 -0.000 0.000 0.280 197 R C -0.168 176.092 176.300 -0.065 0.000 1.061 197 R CA 0.289 56.377 56.100 -0.021 0.000 0.915 197 R CB 2.059 32.201 30.300 -0.264 0.000 1.210 197 R HN 1.672 nan 8.270 nan 0.000 0.442 198 G N 1.695 110.455 108.800 -0.067 0.000 2.570 198 G HA2 0.239 4.198 3.960 -0.000 0.000 0.310 198 G HA3 0.239 4.198 3.960 -0.000 0.000 0.310 198 G C -1.750 173.108 174.900 -0.071 0.000 1.266 198 G CA -0.506 44.554 45.100 -0.067 0.000 0.825 198 G HN 0.459 nan 8.290 nan 0.000 0.483 199 E N -0.391 119.762 120.200 -0.079 0.000 2.272 199 E HA 0.622 4.972 4.350 -0.000 0.000 0.269 199 E C -1.245 175.267 176.600 -0.147 0.000 0.877 199 E CA -0.730 55.617 56.400 -0.088 0.000 0.755 199 E CB 2.083 31.742 29.700 -0.068 0.000 1.192 199 E HN 0.465 nan 8.360 nan 0.000 0.422 200 K N 3.310 123.577 120.400 -0.221 0.000 2.541 200 K HA 0.212 4.532 4.320 -0.000 0.000 0.250 200 K C -1.328 175.130 176.600 -0.237 0.000 0.950 200 K CA -0.462 55.605 56.287 -0.367 0.000 0.805 200 K CB 0.921 32.888 32.500 -0.888 0.000 1.166 200 K HN 0.534 nan 8.250 nan 0.000 0.430 201 D N 3.501 123.827 120.400 -0.124 0.000 2.708 201 D HA -0.188 4.452 4.640 -0.000 0.000 0.236 201 D C 0.666 176.973 176.300 0.011 0.000 1.146 201 D CA 1.841 55.826 54.000 -0.026 0.000 0.662 201 D CB -1.310 39.510 40.800 0.034 0.000 1.059 201 D HN 1.097 nan 8.370 nan 0.000 0.428 202 G N -1.590 107.202 108.800 -0.012 0.000 2.189 202 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.267 202 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.267 202 G C 0.638 175.551 174.900 0.023 0.000 0.975 202 G CA 0.802 45.904 45.100 0.003 0.000 0.644 202 G HN 1.017 nan 8.290 nan 0.000 0.537 203 G N -0.925 107.904 108.800 0.050 0.000 2.489 203 G HA2 0.616 4.576 3.960 -0.000 0.000 0.327 203 G HA3 0.616 4.576 3.960 -0.000 0.000 0.327 203 G C -0.401 174.550 174.900 0.084 0.000 1.189 203 G CA -0.000 45.160 45.100 0.101 0.000 0.962 203 G HN 0.441 nan 8.290 nan 0.000 0.486 204 E N -0.282 119.970 120.200 0.087 0.000 2.376 204 E HA 0.443 4.793 4.350 -0.000 0.000 0.266 204 E C -0.128 176.568 176.600 0.161 0.000 1.009 204 E CA -0.235 56.199 56.400 0.057 0.000 0.902 204 E CB 0.638 30.350 29.700 0.020 0.000 0.972 204 E HN 0.548 nan 8.360 nan 0.000 0.439 205 A N 3.650 126.531 122.820 0.101 0.000 2.353 205 A HA 0.750 5.070 4.320 -0.000 0.000 0.299 205 A C -0.289 177.379 177.584 0.141 0.000 1.089 205 A CA 0.166 52.303 52.037 0.165 0.000 0.736 205 A CB 1.724 20.710 19.000 -0.023 0.000 1.195 205 A HN 0.727 nan 8.150 nan 0.000 0.447 206 G N 0.349 109.275 108.800 0.211 0.000 2.430 206 G HA2 0.521 4.480 3.960 -0.000 0.000 0.300 206 G HA3 0.521 4.480 3.960 -0.000 0.000 0.300 206 G C -2.446 172.607 174.900 0.254 0.000 1.330 206 G CA -0.285 44.994 45.100 0.298 0.000 0.813 206 G HN 0.726 nan 8.290 nan 0.000 0.487 207 D N -0.716 119.839 120.400 0.258 0.000 2.736 207 D HA 0.536 5.175 4.640 -0.000 0.000 0.243 207 D C -1.323 174.911 176.300 -0.109 0.000 1.304 207 D CA -0.264 53.774 54.000 0.063 0.000 0.934 207 D CB 1.835 42.686 40.800 0.084 0.000 1.382 207 D HN 0.592 nan 8.370 nan 0.000 0.571 208 V N 3.036 122.695 119.914 -0.424 0.000 2.789 208 V HA 0.703 4.823 4.120 -0.000 0.000 0.311 208 V C -0.884 174.962 176.094 -0.414 0.000 1.073 208 V CA -0.219 61.606 62.300 -0.791 0.000 0.921 208 V CB 2.281 33.013 31.823 -1.817 0.000 1.009 208 V HN 0.627 nan 8.190 nan 0.000 0.426 209 T N 7.507 121.872 114.554 -0.316 0.000 2.792 209 T HA 0.571 4.921 4.350 -0.000 0.000 0.280 209 T C -0.510 174.103 174.700 -0.145 0.000 0.990 209 T CA -0.272 61.731 62.100 -0.161 0.000 0.960 209 T CB 1.005 69.820 68.868 -0.088 0.000 0.939 209 T HN 0.542 nan 8.240 nan 0.000 0.439 210 L N 3.249 124.419 121.223 -0.089 0.000 2.292 210 L HA 0.470 4.809 4.340 -0.000 0.000 0.284 210 L C 0.369 177.247 176.870 0.014 0.000 1.065 210 L CA -0.614 54.188 54.840 -0.062 0.000 0.806 210 L CB 0.846 42.861 42.059 -0.074 0.000 1.175 210 L HN 0.552 nan 8.230 nan 0.000 0.431 211 T N 4.608 119.168 114.554 0.011 0.000 2.772 211 T HA 0.585 4.935 4.350 -0.000 0.000 0.288 211 T C -0.399 174.262 174.700 -0.066 0.000 0.994 211 T CA -0.411 61.704 62.100 0.026 0.000 0.951 211 T CB 1.050 69.973 68.868 0.092 0.000 0.933 211 T HN 0.133 nan 8.240 nan 0.000 0.447 212 L N 3.184 124.346 121.223 -0.101 0.000 2.325 212 L HA 0.732 5.072 4.340 -0.000 0.000 0.281 212 L C 0.221 176.931 176.870 -0.268 0.000 1.004 212 L CA -0.641 54.081 54.840 -0.198 0.000 0.823 212 L CB 1.391 43.373 42.059 -0.128 0.000 1.236 212 L HN 0.727 nan 8.230 nan 0.000 0.415 213 A N 3.418 126.008 122.820 -0.383 0.000 2.292 213 A HA 0.809 5.129 4.320 -0.000 0.000 0.319 213 A C -0.993 176.279 177.584 -0.519 0.000 1.206 213 A CA -0.231 51.633 52.037 -0.289 0.000 0.835 213 A CB 0.127 19.028 19.000 -0.164 0.000 1.164 213 A HN 0.485 nan 8.150 nan 0.000 0.505 214 F N 2.720 122.636 119.950 -0.057 0.000 2.443 214 F HA 0.389 4.916 4.527 -0.000 0.000 0.369 214 F C 1.158 176.937 175.800 -0.036 0.000 1.090 214 F CA 0.277 58.252 58.000 -0.042 0.000 1.129 214 F CB 0.706 39.682 39.000 -0.041 0.000 1.367 214 F HN 0.791 nan 8.300 nan 0.000 0.465 215 S N 0.545 116.286 115.700 0.067 0.000 4.155 215 S HA -0.379 4.091 4.470 -0.000 0.000 0.542 215 S C 1.779 176.397 174.600 0.030 0.000 1.863 215 S CA 2.358 60.580 58.200 0.037 0.000 4.239 215 S CB -1.299 61.929 63.200 0.047 0.000 0.331 215 S HN 0.787 nan 8.310 nan 0.000 0.461 216 T N -0.155 114.421 114.554 0.036 0.000 3.107 216 T HA 0.501 4.851 4.350 -0.000 0.000 0.249 216 T C 0.129 174.845 174.700 0.027 0.000 1.096 216 T CA 0.451 62.563 62.100 0.021 0.000 1.012 216 T CB -0.053 68.823 68.868 0.013 0.000 0.977 216 T HN 0.386 nan 8.240 nan 0.000 0.527 217 V N 1.734 121.685 119.914 0.062 0.000 2.398 217 V HA 0.450 4.570 4.120 -0.000 0.000 0.286 217 V C -0.247 175.898 176.094 0.086 0.000 1.026 217 V CA -0.954 61.383 62.300 0.061 0.000 0.868 217 V CB 1.675 33.535 31.823 0.063 0.000 0.982 217 V HN 0.410 nan 8.190 nan 0.000 0.443 218 E N 2.550 122.739 120.200 -0.018 0.000 2.191 218 E HA 0.731 5.081 4.350 -0.000 0.000 0.274 218 E C -0.522 175.965 176.600 -0.188 0.000 0.948 218 E CA -0.657 55.663 56.400 -0.134 0.000 0.802 218 E CB 2.178 31.689 29.700 -0.315 0.000 1.137 218 E HN 0.791 nan 8.360 nan 0.000 0.397 219 A N 3.095 125.838 122.820 -0.128 0.000 2.288 219 A HA 0.444 4.763 4.320 -0.000 0.000 0.320 219 A C -1.236 176.207 177.584 -0.235 0.000 1.217 219 A CA -0.512 51.465 52.037 -0.101 0.000 0.840 219 A CB 0.266 19.326 19.000 0.099 0.000 1.179 219 A HN 0.698 nan 8.150 nan 0.000 0.504 220 H N 1.659 120.744 119.070 0.025 0.000 2.587 220 H HA 0.486 5.042 4.556 -0.001 0.000 0.325 220 H C -0.841 174.491 175.328 0.007 0.000 1.012 220 H CA -0.283 55.762 56.048 -0.005 0.000 1.213 220 H CB 1.383 31.125 29.762 -0.033 0.000 1.431 220 H HN 0.551 nan 8.280 nan 0.000 0.492 221 I N 3.579 124.216 120.570 0.112 0.000 2.354 221 I HA 0.261 4.431 4.170 -0.000 0.000 0.286 221 I C -0.047 176.103 176.117 0.055 0.000 1.007 221 I CA -0.490 60.855 61.300 0.075 0.000 1.167 221 I CB 1.157 39.176 38.000 0.031 0.000 1.320 221 I HN 0.422 nan 8.210 nan 0.000 0.458 222 R N 7.559 128.114 120.500 0.092 0.000 2.265 222 R HA 0.683 5.022 4.340 -0.000 0.000 0.319 222 R C -1.563 174.792 176.300 0.091 0.000 1.006 222 R CA -0.419 55.719 56.100 0.063 0.000 0.880 222 R CB 0.827 31.193 30.300 0.109 0.000 1.077 222 R HN 0.621 nan 8.270 nan 0.000 0.454 223 L N 4.983 126.229 121.223 0.038 0.000 2.349 223 L HA 0.541 4.880 4.340 -0.000 0.000 0.278 223 L C -0.990 175.917 176.870 0.062 0.000 0.996 223 L CA -1.008 53.919 54.840 0.144 0.000 0.825 223 L CB 1.981 44.111 42.059 0.119 0.000 1.243 223 L HN 0.688 nan 8.230 nan 0.000 0.412 224 C N 3.556 122.973 119.300 0.195 0.000 2.505 224 C HA 0.425 4.885 4.460 -0.000 0.000 0.342 224 C C 0.164 175.262 174.990 0.180 0.000 1.121 224 C CA -0.699 58.390 59.018 0.118 0.000 1.306 224 C CB 0.812 28.614 27.740 0.104 0.000 1.897 224 C HN 0.921 nan 8.230 nan 0.000 0.446 225 N N 3.116 121.834 118.700 0.031 0.000 2.376 225 N HA 0.167 4.906 4.740 -0.000 0.000 0.249 225 N C 0.015 175.633 175.510 0.180 0.000 1.140 225 N CA 0.033 53.123 53.050 0.067 0.000 0.870 225 N CB 0.234 38.574 38.487 -0.244 0.000 1.124 225 N HN 0.806 nan 8.380 nan 0.000 0.505 229 K N 0.412 120.761 120.400 -0.085 0.000 2.530 229 K HA 0.311 4.630 4.320 -0.000 0.000 0.280 229 K C -0.472 176.062 176.600 -0.109 0.000 1.004 229 K CA -0.026 56.200 56.287 -0.101 0.000 1.071 229 K CB -0.340 32.116 32.500 -0.073 0.000 0.876 229 K HN 0.584 nan 8.250 nan 0.000 0.487 230 C N 5.268 124.487 119.300 -0.135 0.000 3.006 230 C HA 0.697 5.157 4.460 -0.000 0.000 0.359 230 C C -1.500 173.404 174.990 -0.143 0.000 1.103 230 C CA -0.702 58.235 59.018 -0.135 0.000 1.286 230 C CB 0.873 28.536 27.740 -0.129 0.000 1.694 230 C HN 1.107 nan 8.230 nan 0.000 0.511 231 R N 3.925 124.344 120.500 -0.134 0.000 2.569 231 R HA 0.587 4.927 4.340 -0.000 0.000 0.293 231 R C -1.041 175.206 176.300 -0.089 0.000 1.186 231 R CA -0.451 55.590 56.100 -0.099 0.000 0.956 231 R CB 1.591 31.837 30.300 -0.091 0.000 1.196 231 R HN 0.909 nan 8.270 nan 0.000 0.444 232 R N 1.782 122.238 120.500 -0.073 0.000 2.707 232 R HA 0.697 5.036 4.340 -0.000 0.000 0.272 232 R C -1.397 174.999 176.300 0.159 0.000 1.011 232 R CA -1.129 54.934 56.100 -0.062 0.000 0.893 232 R CB 1.354 31.443 30.300 -0.351 0.000 1.233 232 R HN 0.296 nan 8.270 nan 0.000 0.464 233 L N -1.815 119.547 121.223 0.231 0.000 2.415 233 L HA 1.015 5.355 4.340 -0.000 0.000 0.256 233 L C -1.391 175.651 176.870 0.287 0.000 1.010 233 L CA -0.944 54.083 54.840 0.312 0.000 0.826 233 L CB 2.301 44.446 42.059 0.143 0.000 1.405 233 L HN 0.958 nan 8.230 nan 0.000 0.410 234 A N 1.323 124.209 122.820 0.109 0.000 2.455 234 A HA 0.846 5.166 4.320 -0.000 0.000 0.300 234 A C -1.430 175.928 177.584 -0.376 0.000 1.040 234 A CA -0.628 51.276 52.037 -0.221 0.000 0.697 234 A CB 1.999 20.697 19.000 -0.504 0.000 1.265 234 A HN 0.771 nan 8.150 nan 0.000 0.407 235 V N 2.545 122.236 119.914 -0.373 0.000 2.350 235 V HA 0.422 4.541 4.120 -0.000 0.000 0.285 235 V C -1.137 174.749 176.094 -0.347 0.000 1.014 235 V CA -0.205 61.950 62.300 -0.241 0.000 0.831 235 V CB 0.573 32.343 31.823 -0.088 0.000 1.000 235 V HN 0.678 nan 8.190 nan 0.000 0.433 236 F N 3.271 123.202 119.950 -0.031 0.000 2.411 236 F HA 0.734 5.261 4.527 -0.001 0.000 0.355 236 F C 1.005 176.788 175.800 -0.028 0.000 1.117 236 F CA -0.090 57.891 58.000 -0.031 0.000 1.139 236 F CB 1.472 40.442 39.000 -0.051 0.000 1.120 236 F HN 0.570 nan 8.300 nan 0.000 0.493 237 G N 2.103 110.975 108.800 0.121 0.000 3.013 237 G HA2 0.320 4.279 3.960 -0.000 0.000 0.278 237 G HA3 0.320 4.279 3.960 -0.000 0.000 0.278 237 G C 0.242 175.181 174.900 0.066 0.000 1.353 237 G CA -0.565 44.575 45.100 0.067 0.000 1.043 237 G HN 0.589 nan 8.290 nan 0.000 0.523 238 E N -0.679 119.542 120.200 0.035 0.000 2.150 238 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 238 E C 2.030 178.646 176.600 0.027 0.000 0.985 238 E CA 1.178 57.594 56.400 0.027 0.000 0.814 238 E CB 0.112 29.819 29.700 0.012 0.000 0.752 238 E HN 0.399 nan 8.360 nan 0.000 0.466 239 A N 0.328 123.162 122.820 0.023 0.000 2.469 239 A HA 0.467 4.786 4.320 -0.000 0.000 0.245 239 A C 0.620 178.219 177.584 0.026 0.000 1.221 239 A CA 0.473 52.521 52.037 0.018 0.000 0.946 239 A CB 1.028 20.029 19.000 0.003 0.000 1.049 239 A HN 0.223 nan 8.150 nan 0.000 0.529 240 G N -1.887 106.936 108.800 0.040 0.000 2.441 240 G HA2 0.486 4.446 3.960 -0.000 0.000 0.294 240 G HA3 0.486 4.446 3.960 -0.000 0.000 0.294 240 G C -1.374 173.559 174.900 0.054 0.000 1.393 240 G CA -0.056 45.073 45.100 0.049 0.000 0.796 240 G HN 0.190 nan 8.290 nan 0.000 0.494 241 T N 0.636 115.223 114.554 0.056 0.000 2.928 241 T HA 0.580 4.930 4.350 -0.000 0.000 0.296 241 T C -0.543 174.157 174.700 0.000 0.000 1.000 241 T CA -0.337 61.747 62.100 -0.027 0.000 0.989 241 T CB 1.417 70.264 68.868 -0.034 0.000 1.005 241 T HN 0.457 nan 8.240 nan 0.000 0.442 242 L N 3.329 124.506 121.223 -0.077 0.000 2.295 242 L HA 0.772 5.111 4.340 -0.000 0.000 0.285 242 L C -0.232 176.629 176.870 -0.015 0.000 1.035 242 L CA -0.666 54.169 54.840 -0.008 0.000 0.806 242 L CB 1.429 43.466 42.059 -0.037 0.000 1.214 242 L HN 0.395 nan 8.230 nan 0.000 0.426 246 D N 2.238 122.602 120.400 -0.060 0.000 2.190 246 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 246 D C 2.138 178.405 176.300 -0.055 0.000 0.992 246 D CA 1.972 55.940 54.000 -0.054 0.000 0.854 246 D CB 0.239 40.998 40.800 -0.068 0.000 0.936 246 D HN 0.585 nan 8.370 nan 0.000 0.462 247 R N 0.478 120.935 120.500 -0.072 0.000 2.236 247 R HA 0.411 4.751 4.340 -0.000 0.000 0.208 247 R C 1.263 177.538 176.300 -0.041 0.000 1.036 247 R CA 1.115 57.178 56.100 -0.061 0.000 1.001 247 R CB -0.905 29.347 30.300 -0.081 0.000 0.896 247 R HN 0.265 nan 8.270 nan 0.000 0.464 248 A N -0.738 122.062 122.820 -0.033 0.000 2.332 248 A HA 0.548 4.868 4.320 -0.000 0.000 0.258 248 A C 1.954 179.530 177.584 -0.013 0.000 1.087 248 A CA 0.336 52.365 52.037 -0.013 0.000 0.802 248 A CB -0.096 18.909 19.000 0.007 0.000 1.042 248 A HN 0.650 nan 8.150 nan 0.000 0.489 249 T N 0.149 114.697 114.554 -0.011 0.000 2.777 249 T HA 0.006 4.355 4.350 -0.000 0.000 0.266 249 T C 0.622 175.312 174.700 -0.016 0.000 1.040 249 T CA 1.580 63.671 62.100 -0.014 0.000 1.141 249 T CB -0.379 68.480 68.868 -0.015 0.000 0.868 249 T HN 0.704 nan 8.240 nan 0.000 0.444 250 D N 0.318 120.708 120.400 -0.017 0.000 2.163 250 D HA 0.333 4.973 4.640 -0.000 0.000 0.248 250 D C 0.362 176.658 176.300 -0.007 0.000 1.035 250 D CA -0.417 53.569 54.000 -0.023 0.000 0.872 250 D CB 2.015 42.787 40.800 -0.046 0.000 1.183 250 D HN 0.241 nan 8.370 nan 0.000 0.445 251 K N 0.237 120.635 120.400 -0.004 0.000 2.296 251 K HA 0.039 4.358 4.320 -0.000 0.000 0.200 251 K C 0.228 176.843 176.600 0.026 0.000 1.048 251 K CA 0.422 56.716 56.287 0.013 0.000 0.966 251 K CB 0.288 32.798 32.500 0.018 0.000 0.754 251 K HN 0.159 nan 8.250 nan 0.000 0.466 252 L N 0.792 122.022 121.223 0.012 0.000 2.476 252 L HA 0.275 4.615 4.340 -0.000 0.000 0.269 252 L C -1.313 175.557 176.870 -0.001 0.000 0.965 252 L CA -0.215 54.637 54.840 0.020 0.000 0.845 252 L CB 2.005 44.068 42.059 0.007 0.000 1.259 252 L HN 0.047 nan 8.230 nan 0.000 0.403 253 T N 2.291 116.870 114.554 0.041 0.000 2.893 253 T HA 0.671 5.021 4.350 -0.000 0.000 0.293 253 T C -1.003 173.721 174.700 0.040 0.000 1.027 253 T CA -0.686 61.412 62.100 -0.002 0.000 0.988 253 T CB 1.648 70.521 68.868 0.008 0.000 1.043 253 T HN 0.584 nan 8.240 nan 0.000 0.461 254 L N 3.336 124.528 121.223 -0.050 0.000 2.282 254 L HA 0.553 4.892 4.340 -0.000 0.000 0.288 254 L C -0.579 176.200 176.870 -0.152 0.000 1.033 254 L CA -0.109 54.731 54.840 0.000 0.000 0.807 254 L CB 0.348 42.438 42.059 0.051 0.000 1.209 254 L HN 0.794 nan 8.230 nan 0.000 0.423 255 H N 3.652 122.743 119.070 0.036 0.000 2.771 255 H HA 0.491 5.047 4.556 -0.000 0.000 0.367 255 H C -2.404 172.948 175.328 0.040 0.000 1.172 255 H CA -1.889 54.186 56.048 0.045 0.000 1.186 255 H CB 1.605 31.398 29.762 0.052 0.000 1.790 255 H HN 0.441 nan 8.280 nan 0.000 0.556 256 P HA 0.000 nan 4.420 nan 0.000 0.269 256 P C -2.381 174.993 177.300 0.123 0.000 1.217 256 P CA -0.828 62.338 63.100 0.111 0.000 0.783 256 P CB -0.216 31.542 31.700 0.097 0.000 0.898 257 P HA 0.069 nan 4.420 nan 0.000 0.272 257 P C -0.804 176.562 177.300 0.111 0.000 1.230 257 P CA 0.251 63.413 63.100 0.102 0.000 0.788 257 P CB 0.693 32.432 31.700 0.066 0.000 0.949 258 Q N 1.240 121.122 119.800 0.136 0.000 2.433 258 Q HA 0.380 4.720 4.340 -0.000 0.000 0.279 258 Q C -1.780 174.229 176.000 0.014 0.000 1.105 258 Q CA -1.564 54.288 55.803 0.081 0.000 0.815 258 Q CB 1.440 30.241 28.738 0.104 0.000 1.403 258 Q HN 0.309 nan 8.270 nan 0.000 0.435 259 P HA -0.008 nan 4.420 nan 0.000 0.226 259 P C 0.314 177.527 177.300 -0.145 0.000 1.160 259 P CA 0.691 63.750 63.100 -0.069 0.000 0.837 259 P CB 0.295 31.969 31.700 -0.042 0.000 0.860 260 D N -0.732 119.570 120.400 -0.164 0.000 2.339 260 D HA 0.116 4.756 4.640 -0.000 0.000 0.217 260 D C 1.427 177.511 176.300 -0.359 0.000 1.050 260 D CA 0.453 54.332 54.000 -0.202 0.000 0.856 260 D CB -0.922 39.803 40.800 -0.126 0.000 0.922 260 D HN 0.202 nan 8.370 nan 0.000 0.518 261 G N 0.299 108.697 108.800 -0.671 0.000 2.187 261 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.261 261 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.261 261 G C 0.056 174.520 174.900 -0.728 0.000 1.000 261 G CA 0.157 44.509 45.100 -1.246 0.000 0.718 261 G HN 0.409 nan 8.290 nan 0.000 0.519 262 N N -0.324 118.159 118.700 -0.360 0.000 2.503 262 N HA 0.330 5.070 4.740 -0.000 0.000 0.267 262 N C 0.455 175.958 175.510 -0.012 0.000 1.214 262 N CA -0.577 52.373 53.050 -0.168 0.000 0.959 262 N CB 0.227 38.692 38.487 -0.037 0.000 1.142 262 N HN 0.339 nan 8.380 nan 0.000 0.455 263 W N 1.605 122.990 121.300 0.142 0.000 2.385 263 W HA 0.092 4.752 4.660 -0.001 0.000 0.336 263 W C -1.539 175.011 176.519 0.051 0.000 1.351 263 W CA -0.881 56.531 57.345 0.113 0.000 1.295 263 W CB -0.578 28.908 29.460 0.043 0.000 1.239 263 W HN 0.372 nan 8.180 nan 0.000 0.565 264 P HA -0.074 nan 4.420 nan 0.000 0.266 264 P C 0.436 177.768 177.300 0.053 0.000 1.195 264 P CA 0.172 63.292 63.100 0.034 0.000 0.768 264 P CB 0.750 32.242 31.700 -0.346 0.000 0.838 265 V N 2.140 122.107 119.914 0.088 0.000 3.263 265 V HA 0.113 4.233 4.120 -0.000 0.000 0.248 265 V C 1.505 177.667 176.094 0.113 0.000 1.145 265 V CA 1.265 63.621 62.300 0.094 0.000 1.107 265 V CB -0.682 31.193 31.823 0.086 0.000 0.797 265 V HN 0.727 nan 8.190 nan 0.000 0.467 266 G N 0.119 109.018 108.800 0.164 0.000 2.712 266 G HA2 0.077 4.037 3.960 -0.000 0.000 0.258 266 G HA3 0.077 4.037 3.960 -0.000 0.000 0.258 266 G C 0.804 175.848 174.900 0.241 0.000 1.241 266 G CA 0.497 45.711 45.100 0.189 0.000 0.923 266 G HN 0.433 nan 8.290 nan 0.000 0.548 267 Q N -0.724 119.167 119.800 0.152 0.000 2.302 267 Q HA 0.320 4.660 4.340 -0.000 0.000 0.202 267 Q C 1.132 177.139 176.000 0.012 0.000 0.936 267 Q CA 0.933 56.806 55.803 0.116 0.000 0.886 267 Q CB -0.198 28.568 28.738 0.048 0.000 0.986 267 Q HN 1.576 nan 8.270 nan 0.000 0.487 268 G N 1.128 109.836 108.800 -0.153 0.000 2.828 268 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.463 268 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.463 268 G C -1.228 173.542 174.900 -0.218 0.000 1.394 268 G CA -0.024 44.747 45.100 -0.548 0.000 0.862 268 G HN 0.641 nan 8.290 nan 0.000 0.540 269 H N 0.832 119.732 119.070 -0.284 0.000 2.556 269 H HA 0.595 5.150 4.556 -0.000 0.000 0.310 269 H C 0.743 176.000 175.328 -0.118 0.000 1.057 269 H CA 0.042 56.002 56.048 -0.147 0.000 1.264 269 H CB 0.796 30.492 29.762 -0.110 0.000 1.404 269 H HN 1.115 nan 8.280 nan 0.000 0.462 270 A N 6.353 128.884 122.820 -0.481 0.000 2.477 270 A HA 0.292 4.612 4.320 -0.000 0.000 0.246 270 A C -0.210 177.094 177.584 -0.466 0.000 1.078 270 A CA -0.247 51.572 52.037 -0.363 0.000 0.770 270 A CB 0.088 18.941 19.000 -0.245 0.000 1.011 270 A HN 0.749 nan 8.150 nan 0.000 0.494 271 L N 1.905 122.997 121.223 -0.219 0.000 2.334 271 L HA 0.354 4.693 4.340 -0.000 0.000 0.276 271 L C 0.504 177.323 176.870 -0.086 0.000 1.014 271 L CA -0.669 54.093 54.840 -0.131 0.000 0.815 271 L CB 1.845 43.872 42.059 -0.053 0.000 1.268 271 L HN 0.668 nan 8.230 nan 0.000 0.428 272 T N 2.274 116.791 114.554 -0.061 0.000 2.867 272 T HA 0.261 4.611 4.350 -0.000 0.000 0.297 272 T C -0.123 174.560 174.700 -0.027 0.000 0.989 272 T CA 0.015 62.090 62.100 -0.040 0.000 1.159 272 T CB 0.431 69.284 68.868 -0.025 0.000 0.928 272 T HN 0.234 nan 8.240 nan 0.000 0.538 273 V N 4.257 124.160 119.914 -0.019 0.000 2.577 273 V HA 0.272 4.392 4.120 -0.000 0.000 0.303 273 V C 0.517 176.613 176.094 0.004 0.000 1.042 273 V CA -1.038 61.259 62.300 -0.005 0.000 0.872 273 V CB 2.253 34.077 31.823 0.002 0.000 0.998 273 V HN 0.954 nan 8.190 nan 0.000 0.423 274 T N 2.390 116.952 114.554 0.012 0.000 2.937 274 T HA 0.232 4.582 4.350 -0.000 0.000 0.316 274 T C 0.572 175.287 174.700 0.024 0.000 1.079 274 T CA 0.811 62.922 62.100 0.019 0.000 1.131 274 T CB 0.350 69.235 68.868 0.029 0.000 1.000 274 T HN 0.971 nan 8.240 nan 0.000 0.549 275 D N 2.238 122.651 120.400 0.021 0.000 2.772 275 D HA 0.405 5.045 4.640 -0.000 0.000 0.273 275 D C 0.122 176.438 176.300 0.027 0.000 1.233 275 D CA -0.609 53.404 54.000 0.021 0.000 0.984 275 D CB 0.067 40.874 40.800 0.012 0.000 1.000 275 D HN 0.648 nan 8.370 nan 0.000 0.514 279 L N 0.685 121.914 121.223 0.010 0.000 2.056 279 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 279 L C 1.888 178.732 176.870 -0.044 0.000 1.078 279 L CA 2.675 57.480 54.840 -0.058 0.000 0.749 279 L CB -1.085 40.888 42.059 -0.143 0.000 0.901 279 L HN 0.088 nan 8.230 nan 0.000 0.433 280 T N -0.438 114.108 114.554 -0.013 0.000 2.652 280 T HA -0.259 4.091 4.350 -0.000 0.000 0.267 280 T C 1.986 176.710 174.700 0.039 0.000 1.039 280 T CA 1.775 63.883 62.100 0.014 0.000 1.153 280 T CB -0.314 68.566 68.868 0.020 0.000 0.863 280 T HN 0.350 nan 8.240 nan 0.000 0.428 281 R N 1.017 121.560 120.500 0.070 0.000 2.091 281 R HA -0.093 4.246 4.340 -0.000 0.000 0.238 281 R C 2.601 178.959 176.300 0.097 0.000 1.136 281 R CA 1.520 57.699 56.100 0.133 0.000 0.959 281 R CB -0.512 29.913 30.300 0.209 0.000 0.856 281 R HN 0.384 nan 8.270 nan 0.000 0.437 282 A N 0.272 123.013 122.820 -0.131 0.000 1.865 282 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 282 A C 2.292 179.757 177.584 -0.199 0.000 1.191 282 A CA 1.813 53.429 52.037 -0.702 0.000 0.623 282 A CB -0.697 17.749 19.000 -0.924 0.000 0.826 282 A HN 0.238 nan 8.150 nan 0.000 0.444 283 V N 0.128 120.014 119.914 -0.047 0.000 2.295 283 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 283 V C 2.677 178.845 176.094 0.124 0.000 1.049 283 V CA 2.325 64.674 62.300 0.083 0.000 1.024 283 V CB -0.850 31.035 31.823 0.103 0.000 0.648 283 V HN 0.694 nan 8.190 nan 0.000 0.447 284 R N -0.166 120.391 120.500 0.095 0.000 2.091 284 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 284 R C 2.227 178.597 176.300 0.117 0.000 1.136 284 R CA 1.709 57.865 56.100 0.093 0.000 0.959 284 R CB -0.240 30.112 30.300 0.087 0.000 0.856 284 R HN 0.463 nan 8.270 nan 0.000 0.437 285 L N -0.356 120.997 121.223 0.217 0.000 2.131 285 L HA -0.078 4.262 4.340 -0.000 0.000 0.206 285 L C 2.319 179.311 176.870 0.203 0.000 1.087 285 L CA 0.676 55.716 54.840 0.333 0.000 0.767 285 L CB -0.514 41.898 42.059 0.589 0.000 0.917 285 L HN 0.179 nan 8.230 nan 0.000 0.441 286 F N 1.409 121.327 119.950 -0.053 0.000 2.069 286 F HA -0.292 4.235 4.527 -0.000 0.000 0.298 286 F C 2.459 177.984 175.800 -0.457 0.000 1.113 286 F CA 1.579 59.178 58.000 -0.668 0.000 1.214 286 F CB -0.396 38.362 39.000 -0.403 0.000 0.978 286 F HN -0.008 nan 8.300 nan 0.000 0.474 287 A N 0.266 122.890 122.820 -0.326 0.000 1.933 287 A HA -0.040 4.280 4.320 -0.000 0.000 0.218 287 A C 2.455 179.862 177.584 -0.295 0.000 1.175 287 A CA 1.558 53.389 52.037 -0.343 0.000 0.628 287 A CB -1.862 17.086 19.000 -0.086 0.000 0.814 287 A HN 0.556 nan 8.150 nan 0.000 0.444 288 G N -0.948 107.749 108.800 -0.172 0.000 2.470 288 G HA2 0.076 4.036 3.960 -0.000 0.000 0.220 288 G HA3 0.076 4.036 3.960 -0.000 0.000 0.220 288 G C 1.393 176.210 174.900 -0.138 0.000 1.121 288 G CA 1.187 46.225 45.100 -0.103 0.000 0.766 288 G HN 0.829 nan 8.290 nan 0.000 0.553 289 A N -0.371 122.288 122.820 -0.268 0.000 2.220 289 A HA 0.466 4.786 4.320 -0.000 0.000 0.211 289 A C 2.323 179.703 177.584 -0.340 0.000 1.176 289 A CA 0.619 52.514 52.037 -0.235 0.000 0.834 289 A CB 0.095 18.977 19.000 -0.197 0.000 0.868 289 A HN 0.146 nan 8.150 nan 0.000 0.488 290 V N 0.404 120.019 119.914 -0.498 0.000 2.287 290 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 290 V C 2.545 178.497 176.094 -0.238 0.000 1.053 290 V CA 2.359 64.385 62.300 -0.457 0.000 1.027 290 V CB -0.644 30.872 31.823 -0.512 0.000 0.646 290 V HN 0.565 nan 8.190 nan 0.000 0.447 291 R N -0.681 119.712 120.500 -0.177 0.000 2.240 291 R HA 0.064 4.404 4.340 -0.000 0.000 0.203 291 R C 1.327 177.585 176.300 -0.070 0.000 1.011 291 R CA 0.286 56.323 56.100 -0.105 0.000 1.007 291 R CB 0.156 30.406 30.300 -0.084 0.000 0.911 291 R HN 0.497 nan 8.270 nan 0.000 0.468 292 Q N 1.132 120.891 119.800 -0.069 0.000 3.244 292 Q HA 0.250 4.590 4.340 -0.000 0.000 0.249 292 Q C -2.581 173.413 176.000 -0.010 0.000 0.951 292 Q CA -2.195 53.592 55.803 -0.027 0.000 0.740 292 Q CB 1.312 30.043 28.738 -0.011 0.000 1.334 292 Q HN -0.120 nan 8.270 nan 0.000 0.448 293 P HA 0.023 nan 4.420 nan 0.000 0.271 293 P C -1.047 176.319 177.300 0.110 0.000 1.216 293 P CA 0.353 63.470 63.100 0.029 0.000 0.776 293 P CB 0.737 32.448 31.700 0.018 0.000 0.881 294 E N 2.456 122.789 120.200 0.222 0.000 2.429 294 E HA 0.421 4.771 4.350 -0.000 0.000 0.276 294 E C -2.442 174.388 176.600 0.382 0.000 0.953 294 E CA -2.054 54.496 56.400 0.250 0.000 0.787 294 E CB 0.521 30.357 29.700 0.225 0.000 1.307 294 E HN 0.000 nan 8.360 nan 0.000 0.458 295 P HA -0.031 nan 4.420 nan 0.000 0.216 295 P C 0.587 177.833 177.300 -0.089 0.000 1.150 295 P CA 1.861 65.046 63.100 0.142 0.000 0.837 295 P CB -0.143 31.585 31.700 0.046 0.000 0.786 296 G N -0.508 108.206 108.800 -0.144 0.000 2.782 296 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.228 296 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.228 296 G C -1.919 172.649 174.900 -0.553 0.000 1.372 296 G CA -0.138 44.629 45.100 -0.555 0.000 0.862 296 G HN 0.084 nan 8.290 nan 0.000 0.547 297 P HA 0.158 nan 4.420 nan 0.000 0.229 297 P C 0.733 177.762 177.300 -0.452 0.000 1.160 297 P CA 1.694 64.504 63.100 -0.484 0.000 0.777 297 P CB 0.498 31.843 31.700 -0.591 0.000 0.814 298 S N 0.391 115.805 115.700 -0.476 0.000 2.359 298 S HA 0.354 4.824 4.470 -0.000 0.000 0.148 298 S C -2.749 171.798 174.600 -0.088 0.000 1.610 298 S CA -1.499 56.597 58.200 -0.172 0.000 1.274 298 S CB 0.257 63.450 63.200 -0.011 0.000 1.380 298 S HN -0.077 nan 8.310 nan 0.000 0.380 299 P HA 0.155 nan 4.420 nan 0.000 0.274 299 P C 1.251 178.605 177.300 0.089 0.000 1.246 299 P CA -0.631 62.456 63.100 -0.022 0.000 0.795 299 P CB 0.683 32.368 31.700 -0.025 0.000 1.006 300 L N 1.238 122.540 121.223 0.130 0.000 2.051 300 L HA -0.229 4.110 4.340 -0.000 0.000 0.214 300 L C 2.277 179.211 176.870 0.105 0.000 1.076 300 L CA 2.271 57.186 54.840 0.125 0.000 0.758 300 L CB -1.588 40.545 42.059 0.124 0.000 0.890 300 L HN 0.373 nan 8.230 nan 0.000 0.433 301 E N -0.592 119.657 120.200 0.083 0.000 2.110 301 E HA -0.238 4.111 4.350 -0.000 0.000 0.193 301 E C 2.069 178.710 176.600 0.068 0.000 0.988 301 E CA 1.519 57.959 56.400 0.067 0.000 0.804 301 E CB -0.586 29.143 29.700 0.049 0.000 0.745 301 E HN 0.467 nan 8.360 nan 0.000 0.458 302 L N -0.119 121.143 121.223 0.066 0.000 2.083 302 L HA 0.010 4.350 4.340 -0.000 0.000 0.209 302 L C 2.139 179.083 176.870 0.123 0.000 1.083 302 L CA 2.302 57.175 54.840 0.055 0.000 0.752 302 L CB -1.012 41.059 42.059 0.019 0.000 0.899 302 L HN 0.251 nan 8.230 nan 0.000 0.433 303 G N -0.531 108.401 108.800 0.220 0.000 2.418 303 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 303 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 303 G C 1.558 176.571 174.900 0.189 0.000 1.158 303 G CA 0.915 46.193 45.100 0.296 0.000 0.771 303 G HN 0.424 nan 8.290 nan 0.000 0.545 304 L N 0.531 121.834 121.223 0.133 0.000 2.083 304 L HA 0.081 4.420 4.340 -0.000 0.000 0.209 304 L C 2.738 179.659 176.870 0.086 0.000 1.083 304 L CA 1.596 56.500 54.840 0.107 0.000 0.752 304 L CB -0.450 41.660 42.059 0.084 0.000 0.899 304 L HN 0.115 nan 8.230 nan 0.000 0.433 305 R N -1.116 119.424 120.500 0.067 0.000 2.090 305 R HA -0.046 4.293 4.340 -0.000 0.000 0.228 305 R C 2.145 178.457 176.300 0.020 0.000 1.110 305 R CA 1.306 57.429 56.100 0.038 0.000 0.973 305 R CB -0.518 29.798 30.300 0.027 0.000 0.869 305 R HN 0.323 nan 8.270 nan 0.000 0.440 306 V N 0.782 120.712 119.914 0.026 0.000 2.332 306 V HA -0.230 3.889 4.120 -0.000 0.000 0.248 306 V C 2.390 178.477 176.094 -0.012 0.000 1.055 306 V CA 1.656 63.955 62.300 -0.002 0.000 1.038 306 V CB -0.375 31.468 31.823 0.032 0.000 0.651 306 V HN 0.111 nan 8.190 nan 0.000 0.450 307 V N 0.002 119.963 119.914 0.079 0.000 2.407 307 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 307 V C 2.565 178.696 176.094 0.062 0.000 1.055 307 V CA 2.430 64.812 62.300 0.137 0.000 1.049 307 V CB -0.803 31.179 31.823 0.265 0.000 0.662 307 V HN 0.525 nan 8.190 nan 0.000 0.455 308 R N -0.178 120.349 120.500 0.046 0.000 2.092 308 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 308 R C 2.177 178.459 176.300 -0.031 0.000 1.119 308 R CA 1.541 57.660 56.100 0.031 0.000 0.970 308 R CB -0.215 30.102 30.300 0.028 0.000 0.864 308 R HN 0.396 nan 8.270 nan 0.000 0.440 309 V N 1.431 121.300 119.914 -0.075 0.000 2.307 309 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 309 V C 2.377 178.348 176.094 -0.205 0.000 1.045 309 V CA 1.614 63.844 62.300 -0.117 0.000 1.024 309 V CB -0.380 31.380 31.823 -0.106 0.000 0.651 309 V HN 0.321 nan 8.190 nan 0.000 0.449 310 L N 0.492 121.494 121.223 -0.369 0.000 2.083 310 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 310 L C 2.644 179.155 176.870 -0.599 0.000 1.083 310 L CA 1.718 56.117 54.840 -0.735 0.000 0.752 310 L CB -1.154 40.055 42.059 -1.416 0.000 0.899 310 L HN 0.474 nan 8.230 nan 0.000 0.433 311 G N -0.403 108.241 108.800 -0.260 0.000 2.432 311 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.219 311 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.219 311 G C 1.751 176.696 174.900 0.075 0.000 1.135 311 G CA 0.741 45.938 45.100 0.162 0.000 0.767 311 G HN 0.466 nan 8.290 nan 0.000 0.550 312 A N -0.397 122.417 122.820 -0.009 0.000 2.015 312 A HA -0.006 4.314 4.320 -0.000 0.000 0.219 312 A C 2.213 179.790 177.584 -0.010 0.000 1.163 312 A CA 1.509 53.540 52.037 -0.010 0.000 0.646 312 A CB -0.589 18.387 19.000 -0.040 0.000 0.806 312 A HN 0.404 nan 8.150 nan 0.000 0.448 313 C N -0.150 119.124 119.300 -0.044 0.000 2.697 313 C HA 0.331 4.791 4.460 -0.000 0.000 0.267 313 C C 1.372 176.402 174.990 0.067 0.000 1.278 313 C CA -0.258 58.745 59.018 -0.024 0.000 1.708 313 C CB -1.514 26.165 27.740 -0.102 0.000 1.860 313 C HN 0.438 nan 8.230 nan 0.000 0.589 314 S N 0.000 115.767 115.700 0.112 0.000 2.498 314 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 314 S CA 0.000 58.328 58.200 0.212 0.000 1.107 314 S CB 0.000 63.412 63.200 0.353 0.000 0.593 314 S HN 0.000 nan 8.310 nan 0.000 0.517