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 2e11_1_B DATA FIRST_RESID 1 DATA SEQUENCE MHDLRISLVQ GSTRWHDPAG NRDYYGALLE PLAGQSDLVI LPETFTSGFS DATA SEQUENCE NEAIDKAEDM DGPTVAWIRT QAARLGAAIT GSVQLRTEHG VFNRLLWATP DATA SEQUENCE DGALQYYDKR HLFRFGNEHL RYAAGRERLC VEWKGWRINP QVCYDLRFPV DATA SEQUENCE FCRNRFDVER PGQLDFDLQL FVANWPSARA YAWKTLLRAR AIENLCFVAA DATA SEQUENCE VNRVGVDGNQ LHYAGDSAVI DFLGQPQVEI REQEQVVTTT ISAAALAEHR DATA SEQUENCE ARFPAMLDGD SFVLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.346 176.300 0.076 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.477 32.600 -0.204 0.000 1.302 2 H N 0.947 120.056 119.070 0.065 0.000 2.671 2 H HA 0.418 4.974 4.556 -0.000 0.000 0.372 2 H C -0.961 174.554 175.328 0.311 0.000 1.227 2 H CA 1.114 57.239 56.048 0.129 0.000 1.426 2 H CB 0.648 30.456 29.762 0.077 0.000 1.480 2 H HN 0.445 nan 8.280 nan 0.000 0.611 3 D N 0.703 121.269 120.400 0.277 0.000 2.264 3 D HA 0.176 4.816 4.640 -0.000 0.000 0.249 3 D C -0.455 175.930 176.300 0.141 0.000 1.070 3 D CA -0.471 53.693 54.000 0.273 0.000 0.912 3 D CB 1.224 42.091 40.800 0.112 0.000 1.193 3 D HN 0.141 nan 8.370 nan 0.000 0.427 4 L N 1.779 122.910 121.223 -0.153 0.000 2.307 4 L HA 0.360 4.700 4.340 -0.000 0.000 0.284 4 L C -0.313 176.381 176.870 -0.294 0.000 1.023 4 L CA -0.445 54.162 54.840 -0.388 0.000 0.810 4 L CB 0.918 42.316 42.059 -1.101 0.000 1.231 4 L HN 0.197 nan 8.230 nan 0.000 0.423 5 R N 6.081 126.487 120.500 -0.156 0.000 2.221 5 R HA 0.591 4.931 4.340 -0.000 0.000 0.327 5 R C -1.017 175.212 176.300 -0.117 0.000 1.033 5 R CA -0.276 55.756 56.100 -0.115 0.000 0.887 5 R CB 0.854 31.122 30.300 -0.053 0.000 1.057 5 R HN 0.582 nan 8.270 nan 0.000 0.455 6 I N 1.434 121.927 120.570 -0.128 0.000 2.465 6 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 6 I C -0.300 175.774 176.117 -0.073 0.000 1.014 6 I CA -0.556 60.680 61.300 -0.108 0.000 1.093 6 I CB 2.312 40.233 38.000 -0.132 0.000 1.267 6 I HN 0.500 nan 8.210 nan 0.000 0.431 7 S N 6.838 122.500 115.700 -0.064 0.000 2.449 7 S HA 0.581 5.051 4.470 -0.000 0.000 0.310 7 S C -0.354 174.227 174.600 -0.032 0.000 1.096 7 S CA -0.656 57.516 58.200 -0.047 0.000 1.095 7 S CB 1.092 64.259 63.200 -0.055 0.000 1.007 7 S HN 0.345 nan 8.310 nan 0.000 0.474 8 L N 3.200 124.418 121.223 -0.007 0.000 2.265 8 L HA 0.479 4.819 4.340 -0.000 0.000 0.288 8 L C -0.664 176.222 176.870 0.026 0.000 1.058 8 L CA -0.737 54.115 54.840 0.021 0.000 0.809 8 L CB 0.890 42.975 42.059 0.044 0.000 1.179 8 L HN 0.343 nan 8.230 nan 0.000 0.429 9 V N 3.712 123.646 119.914 0.034 0.000 2.239 9 V HA 0.141 4.261 4.120 -0.000 0.000 0.267 9 V C 0.241 176.413 176.094 0.130 0.000 1.056 9 V CA -0.407 61.931 62.300 0.064 0.000 0.830 9 V CB 0.959 32.815 31.823 0.056 0.000 1.090 9 V HN 0.783 nan 8.190 nan 0.000 0.459 10 Q N 3.415 123.284 119.800 0.116 0.000 2.553 10 Q HA 0.483 4.823 4.340 -0.000 0.000 0.221 10 Q C 0.446 176.549 176.000 0.172 0.000 1.219 10 Q CA -0.225 55.659 55.803 0.135 0.000 0.955 10 Q CB 0.634 29.431 28.738 0.099 0.000 1.399 10 Q HN 0.804 nan 8.270 nan 0.000 0.551 11 G N 0.863 109.842 108.800 0.298 0.000 2.462 11 G HA2 0.257 4.217 3.960 -0.000 0.000 0.319 11 G HA3 0.257 4.217 3.960 -0.000 0.000 0.319 11 G C -0.954 174.125 174.900 0.298 0.000 1.171 11 G CA -0.672 44.630 45.100 0.336 0.000 0.920 11 G HN 0.440 nan 8.290 nan 0.000 0.499 12 S N 0.464 116.312 115.700 0.247 0.000 2.835 12 S HA 0.369 4.839 4.470 -0.000 0.000 0.286 12 S C 0.897 175.474 174.600 -0.038 0.000 1.194 12 S CA -0.490 57.752 58.200 0.069 0.000 1.031 12 S CB -0.977 62.225 63.200 0.003 0.000 1.216 12 S HN 0.953 nan 8.310 nan 0.000 0.502 13 T N 3.138 117.777 114.554 0.142 0.000 2.908 13 T HA 0.258 4.608 4.350 -0.000 0.000 0.301 13 T C 0.217 174.958 174.700 0.068 0.000 1.019 13 T CA -0.444 61.778 62.100 0.204 0.000 1.152 13 T CB 0.115 69.167 68.868 0.306 0.000 0.966 13 T HN 0.497 nan 8.240 nan 0.000 0.540 14 R N 2.492 122.990 120.500 -0.003 0.000 2.442 14 R HA 0.179 4.519 4.340 -0.000 0.000 0.291 14 R C 0.062 176.449 176.300 0.145 0.000 1.069 14 R CA -0.572 55.536 56.100 0.013 0.000 1.022 14 R CB 0.226 30.492 30.300 -0.056 0.000 0.976 14 R HN 0.801 nan 8.270 nan 0.000 0.443 15 W N 5.075 126.352 121.300 -0.038 0.000 2.368 15 W HA -0.009 4.651 4.660 0.000 0.000 0.316 15 W C -0.151 176.391 176.519 0.039 0.000 1.375 15 W CA 0.173 57.492 57.345 -0.043 0.000 1.261 15 W CB 0.220 29.601 29.460 -0.132 0.000 1.298 15 W HN 0.821 nan 8.180 nan 0.000 0.539 16 H N 3.001 121.755 119.070 -0.527 0.000 2.713 16 H HA -0.252 4.304 4.556 0.000 0.000 0.311 16 H C -0.564 174.646 175.328 -0.197 0.000 1.175 16 H CA 0.798 56.577 56.048 -0.448 0.000 1.143 16 H CB -0.875 28.605 29.762 -0.471 0.000 1.434 16 H HN 0.262 nan 8.280 nan 0.000 0.418 17 D N -0.605 119.772 120.400 -0.038 0.000 2.621 17 D HA 0.187 4.827 4.640 -0.000 0.000 0.274 17 D C -1.889 174.377 176.300 -0.056 0.000 1.215 17 D CA -2.087 51.895 54.000 -0.030 0.000 0.810 17 D CB 1.001 41.803 40.800 0.003 0.000 1.248 17 D HN 0.018 nan 8.370 nan 0.000 0.517 18 P HA -0.119 nan 4.420 nan 0.000 0.215 18 P C 1.274 178.500 177.300 -0.123 0.000 1.157 18 P CA 1.571 64.590 63.100 -0.135 0.000 0.868 18 P CB 0.307 31.914 31.700 -0.156 0.000 0.788 19 A N -0.208 122.559 122.820 -0.088 0.000 1.902 19 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 19 A C 2.518 180.074 177.584 -0.047 0.000 1.181 19 A CA 2.166 54.160 52.037 -0.071 0.000 0.623 19 A CB -1.934 17.043 19.000 -0.038 0.000 0.818 19 A HN 0.283 nan 8.150 nan 0.000 0.443 20 G N -0.217 108.569 108.800 -0.023 0.000 2.418 20 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 20 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 20 G C 1.459 176.386 174.900 0.045 0.000 1.158 20 G CA 1.028 46.131 45.100 0.006 0.000 0.771 20 G HN 0.539 nan 8.290 nan 0.000 0.545 21 N N 0.512 119.240 118.700 0.046 0.000 2.216 21 N HA -0.033 4.707 4.740 -0.000 0.000 0.183 21 N C 2.380 177.975 175.510 0.142 0.000 1.017 21 N CA 0.527 53.694 53.050 0.195 0.000 0.861 21 N CB -0.242 38.397 38.487 0.254 0.000 0.986 21 N HN 0.344 nan 8.380 nan 0.000 0.428 22 R N 0.778 121.167 120.500 -0.185 0.000 2.081 22 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 22 R C 1.271 177.533 176.300 -0.064 0.000 1.131 22 R CA 1.117 56.855 56.100 -0.603 0.000 0.960 22 R CB -0.150 29.605 30.300 -0.909 0.000 0.856 22 R HN 0.199 nan 8.270 nan 0.000 0.436 23 D N -0.042 120.383 120.400 0.042 0.000 2.097 23 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 23 D C 1.643 178.045 176.300 0.170 0.000 0.989 23 D CA 1.192 55.273 54.000 0.134 0.000 0.827 23 D CB -0.403 40.455 40.800 0.096 0.000 0.966 23 D HN 0.255 nan 8.370 nan 0.000 0.456 24 Y N 0.052 120.356 120.300 0.006 0.000 2.133 24 Y HA -0.294 4.256 4.550 -0.000 0.000 0.287 24 Y C 2.251 178.098 175.900 -0.088 0.000 1.134 24 Y CA 1.582 59.631 58.100 -0.084 0.000 1.133 24 Y CB -0.507 37.836 38.460 -0.196 0.000 0.987 24 Y HN -0.043 nan 8.280 nan 0.000 0.502 25 Y N 0.195 120.482 120.300 -0.021 0.000 2.224 25 Y HA -0.130 4.420 4.550 -0.000 0.000 0.289 25 Y C 2.713 178.696 175.900 0.139 0.000 1.146 25 Y CA 1.057 59.127 58.100 -0.050 0.000 1.182 25 Y CB -0.915 37.593 38.460 0.080 0.000 0.983 25 Y HN 0.279 nan 8.280 nan 0.000 0.524 26 G N -0.091 109.016 108.800 0.512 0.000 2.476 26 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.218 26 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.218 26 G C 1.890 176.882 174.900 0.153 0.000 1.164 26 G CA 1.174 46.536 45.100 0.436 0.000 0.768 26 G HN 0.480 nan 8.290 nan 0.000 0.560 27 A N 0.474 123.342 122.820 0.080 0.000 1.898 27 A HA 0.136 4.456 4.320 -0.000 0.000 0.216 27 A C 2.446 179.999 177.584 -0.050 0.000 1.181 27 A CA 1.246 53.286 52.037 0.006 0.000 0.620 27 A CB -0.391 18.607 19.000 -0.003 0.000 0.819 27 A HN 0.358 nan 8.150 nan 0.000 0.442 28 L N -0.527 120.619 121.223 -0.127 0.000 2.127 28 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 28 L C 2.310 179.148 176.870 -0.054 0.000 1.089 28 L CA 0.940 55.702 54.840 -0.131 0.000 0.757 28 L CB -0.467 41.457 42.059 -0.225 0.000 0.899 28 L HN 0.384 nan 8.230 nan 0.000 0.434 29 L N -1.032 120.179 121.223 -0.019 0.000 2.341 29 L HA -0.074 4.266 4.340 -0.000 0.000 0.214 29 L C 2.317 179.157 176.870 -0.049 0.000 1.115 29 L CA 0.518 55.335 54.840 -0.038 0.000 0.820 29 L CB -0.437 41.587 42.059 -0.058 0.000 0.944 29 L HN 0.290 nan 8.230 nan 0.000 0.452 30 E N 0.859 121.040 120.200 -0.032 0.000 2.070 30 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 30 E C -0.580 176.001 176.600 -0.033 0.000 1.004 30 E CA 1.520 57.901 56.400 -0.031 0.000 0.805 30 E CB -0.922 28.770 29.700 -0.014 0.000 0.744 30 E HN 0.453 nan 8.360 nan 0.000 0.451 31 P HA -0.112 nan 4.420 nan 0.000 0.225 31 P C 0.887 178.169 177.300 -0.031 0.000 1.148 31 P CA 0.974 64.059 63.100 -0.026 0.000 0.779 31 P CB 0.025 31.711 31.700 -0.023 0.000 0.780 32 L N -1.737 119.462 121.223 -0.041 0.000 2.492 32 L HA 0.124 4.464 4.340 -0.000 0.000 0.223 32 L C 1.127 177.969 176.870 -0.046 0.000 1.132 32 L CA -0.377 54.436 54.840 -0.045 0.000 0.850 32 L CB -0.775 41.249 42.059 -0.058 0.000 0.966 32 L HN -0.126 nan 8.230 nan 0.000 0.454 33 A N 0.575 123.367 122.820 -0.047 0.000 2.548 33 A HA 0.359 4.679 4.320 -0.000 0.000 0.247 33 A C 1.478 179.044 177.584 -0.030 0.000 1.067 33 A CA 0.759 52.769 52.037 -0.045 0.000 0.757 33 A CB -0.335 18.639 19.000 -0.045 0.000 0.996 33 A HN 0.580 nan 8.150 nan 0.000 0.504 34 G N 1.501 110.286 108.800 -0.025 0.000 2.205 34 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.261 34 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.261 34 G C 0.611 175.504 174.900 -0.011 0.000 0.980 34 G CA 0.676 45.768 45.100 -0.014 0.000 0.632 34 G HN 0.759 nan 8.290 nan 0.000 0.533 35 Q N -0.227 119.563 119.800 -0.017 0.000 2.247 35 Q HA 0.460 4.800 4.340 -0.000 0.000 0.211 35 Q C 0.772 176.760 176.000 -0.019 0.000 0.861 35 Q CA 0.965 56.758 55.803 -0.017 0.000 0.949 35 Q CB 1.195 29.921 28.738 -0.020 0.000 1.115 35 Q HN 0.607 nan 8.270 nan 0.000 0.507 36 S N -0.384 115.305 115.700 -0.019 0.000 2.579 36 S HA 0.395 4.865 4.470 -0.000 0.000 0.272 36 S C -0.746 173.860 174.600 0.010 0.000 1.141 36 S CA -0.527 57.660 58.200 -0.022 0.000 0.843 36 S CB 1.259 64.431 63.200 -0.046 0.000 1.122 36 S HN -0.072 nan 8.310 nan 0.000 0.468 37 D N 0.887 121.306 120.400 0.031 0.000 2.423 37 D HA 0.231 4.871 4.640 -0.000 0.000 0.212 37 D C -0.362 176.026 176.300 0.146 0.000 1.060 37 D CA 0.360 54.460 54.000 0.167 0.000 0.872 37 D CB 0.623 41.515 40.800 0.153 0.000 1.012 37 D HN 0.283 nan 8.370 nan 0.000 0.503 38 L N 1.175 122.385 121.223 -0.023 0.000 2.528 38 L HA 0.342 4.682 4.340 -0.000 0.000 0.267 38 L C -1.691 175.085 176.870 -0.156 0.000 0.961 38 L CA -0.760 53.997 54.840 -0.139 0.000 0.866 38 L CB 2.035 44.067 42.059 -0.045 0.000 1.248 38 L HN -0.351 nan 8.230 nan 0.000 0.404 39 V N 6.510 126.286 119.914 -0.230 0.000 2.384 39 V HA 0.550 4.670 4.120 -0.000 0.000 0.287 39 V C 0.004 175.982 176.094 -0.192 0.000 1.020 39 V CA -0.344 61.846 62.300 -0.183 0.000 0.850 39 V CB 1.643 33.347 31.823 -0.197 0.000 0.987 39 V HN 0.618 nan 8.190 nan 0.000 0.436 40 I N 6.173 126.672 120.570 -0.118 0.000 2.362 40 I HA 0.467 4.637 4.170 -0.000 0.000 0.289 40 I C -0.376 175.685 176.117 -0.093 0.000 0.994 40 I CA -0.310 60.942 61.300 -0.081 0.000 1.158 40 I CB 1.486 39.486 38.000 -0.000 0.000 1.315 40 I HN 0.359 nan 8.210 nan 0.000 0.451 41 L N 7.014 128.133 121.223 -0.173 0.000 2.365 41 L HA 0.599 4.939 4.340 -0.000 0.000 0.267 41 L C -2.311 174.495 176.870 -0.107 0.000 1.033 41 L CA -1.978 52.690 54.840 -0.286 0.000 0.802 41 L CB 1.036 42.628 42.059 -0.779 0.000 1.267 41 L HN 0.247 nan 8.230 nan 0.000 0.457 42 P HA 0.022 nan 4.420 nan 0.000 0.273 42 P C -0.856 176.549 177.300 0.175 0.000 1.250 42 P CA -0.480 62.666 63.100 0.075 0.000 0.793 42 P CB 0.408 32.164 31.700 0.092 0.000 1.011 43 E N 0.588 120.892 120.200 0.174 0.000 2.413 43 E HA 0.021 4.371 4.350 -0.000 0.000 0.263 43 E C -0.214 176.500 176.600 0.189 0.000 1.015 43 E CA 0.416 56.940 56.400 0.206 0.000 0.916 43 E CB -0.279 29.531 29.700 0.184 0.000 0.947 43 E HN 0.699 nan 8.360 nan 0.000 0.440 44 T N 2.149 116.789 114.554 0.144 0.000 3.549 44 T HA -0.255 4.095 4.350 -0.000 0.000 0.398 44 T C 0.339 175.022 174.700 -0.028 0.000 0.766 44 T CA 1.186 63.289 62.100 0.005 0.000 2.007 44 T CB -2.636 66.265 68.868 0.056 0.000 1.727 44 T HN 0.562 nan 8.240 nan 0.000 0.693 45 F N -0.288 119.638 119.950 -0.041 0.000 2.802 45 F HA 0.222 4.749 4.527 -0.000 0.000 0.300 45 F C 1.833 177.622 175.800 -0.019 0.000 1.168 45 F CA 0.237 58.185 58.000 -0.086 0.000 1.433 45 F CB -0.706 38.060 39.000 -0.391 0.000 1.115 45 F HN 0.469 nan 8.300 nan 0.000 0.582 46 T N -3.215 111.035 114.554 -0.507 0.000 3.037 46 T HA 0.111 4.461 4.350 -0.000 0.000 0.252 46 T C 1.511 176.101 174.700 -0.183 0.000 1.073 46 T CA 0.648 62.551 62.100 -0.328 0.000 1.091 46 T CB -0.405 68.176 68.868 -0.479 0.000 0.935 46 T HN 0.353 nan 8.240 nan 0.000 0.488 47 S N -0.140 115.448 115.700 -0.186 0.000 2.649 47 S HA 0.582 5.052 4.470 -0.000 0.000 0.246 47 S C 1.174 175.640 174.600 -0.223 0.000 1.057 47 S CA 0.187 58.264 58.200 -0.204 0.000 1.051 47 S CB 0.131 63.170 63.200 -0.269 0.000 1.018 47 S HN 1.324 nan 8.310 nan 0.000 0.569 48 G N 1.578 110.340 108.800 -0.063 0.000 2.796 48 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.571 48 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.571 48 G C -0.720 174.238 174.900 0.097 0.000 1.370 48 G CA -0.508 44.649 45.100 0.094 0.000 0.856 48 G HN 0.671 nan 8.290 nan 0.000 0.538 49 F N 1.754 121.811 119.950 0.178 0.000 2.405 49 F HA 0.587 5.114 4.527 -0.000 0.000 0.358 49 F C 0.662 176.631 175.800 0.283 0.000 1.151 49 F CA 0.602 58.702 58.000 0.165 0.000 1.161 49 F CB 0.707 39.813 39.000 0.177 0.000 1.245 49 F HN 0.739 nan 8.300 nan 0.000 0.545 50 S N 5.068 120.645 115.700 -0.205 0.000 2.614 50 S HA 0.288 4.758 4.470 -0.000 0.000 0.275 50 S C 0.307 174.892 174.600 -0.024 0.000 1.161 50 S CA -0.900 57.304 58.200 0.007 0.000 0.969 50 S CB 0.846 63.954 63.200 -0.154 0.000 1.059 50 S HN 0.667 nan 8.310 nan 0.000 0.482 51 N N 3.049 121.790 118.700 0.067 0.000 2.216 51 N HA -0.024 4.716 4.740 -0.000 0.000 0.183 51 N C 1.264 176.754 175.510 -0.033 0.000 1.017 51 N CA 1.128 54.214 53.050 0.059 0.000 0.861 51 N CB -0.111 38.392 38.487 0.028 0.000 0.986 51 N HN 0.765 nan 8.380 nan 0.000 0.428 52 E N 0.542 120.749 120.200 0.012 0.000 2.265 52 E HA -0.049 4.301 4.350 -0.000 0.000 0.196 52 E C 1.479 177.959 176.600 -0.199 0.000 0.996 52 E CA 0.607 56.972 56.400 -0.059 0.000 0.832 52 E CB -0.029 29.703 29.700 0.054 0.000 0.756 52 E HN 0.337 nan 8.360 nan 0.000 0.491 53 A N 1.125 123.810 122.820 -0.225 0.000 2.172 53 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 53 A C 2.031 179.506 177.584 -0.181 0.000 1.154 53 A CA 0.320 52.164 52.037 -0.322 0.000 0.701 53 A CB -0.475 18.336 19.000 -0.315 0.000 0.789 53 A HN 0.291 nan 8.150 nan 0.000 0.465 54 I N -0.462 120.015 120.570 -0.155 0.000 2.264 54 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 54 I C 1.096 177.095 176.117 -0.196 0.000 1.111 54 I CA 1.733 62.899 61.300 -0.224 0.000 1.382 54 I CB -0.055 37.597 38.000 -0.580 0.000 1.060 54 I HN 0.236 nan 8.210 nan 0.000 0.418 55 D N 0.659 120.942 120.400 -0.195 0.000 2.363 55 D HA -0.072 4.568 4.640 -0.000 0.000 0.220 55 D C 1.245 177.457 176.300 -0.147 0.000 0.994 55 D CA 0.829 54.732 54.000 -0.163 0.000 0.890 55 D CB 0.193 40.904 40.800 -0.148 0.000 0.906 55 D HN 0.407 nan 8.370 nan 0.000 0.530 56 K N -0.012 120.288 120.400 -0.166 0.000 2.469 56 K HA 0.298 4.618 4.320 -0.000 0.000 0.204 56 K C 0.104 176.621 176.600 -0.138 0.000 1.047 56 K CA -0.250 55.944 56.287 -0.155 0.000 1.072 56 K CB 1.645 34.028 32.500 -0.195 0.000 0.863 56 K HN -0.100 nan 8.250 nan 0.000 0.530 57 A N 1.822 124.570 122.820 -0.120 0.000 2.540 57 A HA 0.017 4.337 4.320 -0.000 0.000 0.239 57 A C 0.016 177.551 177.584 -0.081 0.000 1.061 57 A CA 0.177 52.159 52.037 -0.092 0.000 0.758 57 A CB 0.095 19.066 19.000 -0.048 0.000 0.991 57 A HN 0.282 nan 8.150 nan 0.000 0.502 58 E N 0.605 120.755 120.200 -0.083 0.000 2.391 58 E HA 0.296 4.646 4.350 -0.000 0.000 0.255 58 E C -0.430 176.141 176.600 -0.049 0.000 1.187 58 E CA -0.000 56.359 56.400 -0.067 0.000 0.941 58 E CB 0.471 30.127 29.700 -0.073 0.000 1.010 58 E HN 0.837 nan 8.360 nan 0.000 0.458 59 D N -0.437 119.939 120.400 -0.040 0.000 2.616 59 D HA 0.120 4.760 4.640 -0.000 0.000 0.260 59 D C 0.680 176.960 176.300 -0.033 0.000 1.158 59 D CA -0.615 53.364 54.000 -0.035 0.000 1.085 59 D CB 0.317 41.097 40.800 -0.033 0.000 1.222 59 D HN 0.161 nan 8.370 nan 0.000 0.626 60 M N -0.405 119.171 119.600 -0.040 0.000 2.374 60 M HA -0.042 4.438 4.480 -0.000 0.000 0.264 60 M C 0.637 176.933 176.300 -0.005 0.000 1.067 60 M CA 1.179 56.459 55.300 -0.033 0.000 1.103 60 M CB -1.028 31.541 32.600 -0.052 0.000 1.402 60 M HN 0.530 nan 8.290 nan 0.000 0.444 61 D N 0.269 120.665 120.400 -0.007 0.000 2.328 61 D HA 0.161 4.801 4.640 -0.000 0.000 0.221 61 D C 0.913 177.217 176.300 0.007 0.000 1.072 61 D CA 0.043 54.046 54.000 0.004 0.000 0.850 61 D CB 0.274 41.074 40.800 -0.001 0.000 0.922 61 D HN 0.234 nan 8.370 nan 0.000 0.516 62 G N 0.254 109.056 108.800 0.004 0.000 2.557 62 G HA2 0.240 4.200 3.960 -0.000 0.000 0.292 62 G HA3 0.240 4.200 3.960 -0.000 0.000 0.292 62 G C -1.403 173.513 174.900 0.026 0.000 1.237 62 G CA -0.828 44.273 45.100 0.002 0.000 0.978 62 G HN -0.034 nan 8.290 nan 0.000 0.498 63 P HA -0.040 nan 4.420 nan 0.000 0.219 63 P C 1.671 179.034 177.300 0.105 0.000 1.150 63 P CA 1.238 64.372 63.100 0.055 0.000 0.814 63 P CB 0.117 31.831 31.700 0.022 0.000 0.787 64 T N 0.081 114.669 114.554 0.056 0.000 2.777 64 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 64 T C 1.994 176.840 174.700 0.243 0.000 1.040 64 T CA 1.119 63.285 62.100 0.109 0.000 1.141 64 T CB -0.868 67.968 68.868 -0.054 0.000 0.868 64 T HN -0.121 nan 8.240 nan 0.000 0.444 65 V N 1.867 121.867 119.914 0.143 0.000 2.295 65 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 65 V C 2.928 179.110 176.094 0.147 0.000 1.049 65 V CA 1.679 64.063 62.300 0.140 0.000 1.024 65 V CB -1.259 30.610 31.823 0.076 0.000 0.648 65 V HN 0.521 nan 8.190 nan 0.000 0.447 66 A N -0.825 122.076 122.820 0.134 0.000 1.908 66 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 66 A C 1.978 179.657 177.584 0.158 0.000 1.181 66 A CA 2.195 54.302 52.037 0.118 0.000 0.627 66 A CB -0.977 18.084 19.000 0.101 0.000 0.818 66 A HN 0.772 nan 8.150 nan 0.000 0.445 67 W N 0.105 121.425 121.300 0.033 0.000 2.358 67 W HA -0.129 4.531 4.660 -0.000 0.000 0.303 67 W C 1.816 178.354 176.519 0.031 0.000 1.208 67 W CA 1.651 59.021 57.345 0.042 0.000 1.274 67 W CB -0.187 29.317 29.460 0.074 0.000 1.138 67 W HN 0.313 nan 8.180 nan 0.000 0.515 68 I N 0.899 121.621 120.570 0.255 0.000 2.315 68 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 68 I C 2.449 178.451 176.117 -0.191 0.000 1.117 68 I CA 1.452 62.726 61.300 -0.042 0.000 1.404 68 I CB -0.298 37.833 38.000 0.219 0.000 1.071 68 I HN -0.002 nan 8.210 nan 0.000 0.419 69 R N -0.416 120.035 120.500 -0.083 0.000 2.096 69 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 69 R C 2.121 178.328 176.300 -0.155 0.000 1.127 69 R CA 1.964 58.002 56.100 -0.103 0.000 0.968 69 R CB -0.621 29.659 30.300 -0.032 0.000 0.861 69 R HN 0.347 nan 8.270 nan 0.000 0.440 70 T N 0.981 115.430 114.554 -0.175 0.000 2.821 70 T HA -0.094 4.256 4.350 -0.000 0.000 0.267 70 T C 1.781 176.300 174.700 -0.300 0.000 1.046 70 T CA 0.855 62.837 62.100 -0.197 0.000 1.139 70 T CB -0.028 68.746 68.868 -0.156 0.000 0.871 70 T HN 0.173 nan 8.240 nan 0.000 0.454 71 Q N 0.900 120.406 119.800 -0.490 0.000 2.084 71 Q HA 0.013 4.353 4.340 -0.000 0.000 0.202 71 Q C 2.743 178.535 176.000 -0.348 0.000 0.978 71 Q CA 1.490 56.978 55.803 -0.524 0.000 0.844 71 Q CB -0.711 27.532 28.738 -0.824 0.000 0.898 71 Q HN 0.573 nan 8.270 nan 0.000 0.426 72 A N 1.229 123.855 122.820 -0.322 0.000 1.883 72 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 72 A C 2.355 179.831 177.584 -0.180 0.000 1.186 72 A CA 2.188 54.062 52.037 -0.271 0.000 0.624 72 A CB -0.775 18.050 19.000 -0.292 0.000 0.822 72 A HN 0.382 nan 8.150 nan 0.000 0.444 73 A N -0.539 122.190 122.820 -0.152 0.000 1.902 73 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 73 A C 2.268 179.797 177.584 -0.091 0.000 1.181 73 A CA 1.591 53.571 52.037 -0.096 0.000 0.623 73 A CB -0.433 18.517 19.000 -0.083 0.000 0.818 73 A HN 0.559 nan 8.150 nan 0.000 0.443 74 R N -0.749 119.676 120.500 -0.125 0.000 2.090 74 R HA 0.089 4.429 4.340 -0.000 0.000 0.228 74 R C 1.778 178.022 176.300 -0.094 0.000 1.110 74 R CA 1.273 57.309 56.100 -0.106 0.000 0.973 74 R CB -0.271 29.949 30.300 -0.133 0.000 0.869 74 R HN 0.490 nan 8.270 nan 0.000 0.440 75 L N -1.154 119.997 121.223 -0.119 0.000 2.416 75 L HA 0.226 4.566 4.340 -0.000 0.000 0.216 75 L C 1.063 177.897 176.870 -0.060 0.000 1.098 75 L CA 0.466 55.247 54.840 -0.098 0.000 0.840 75 L CB -0.001 41.978 42.059 -0.134 0.000 0.981 75 L HN 0.432 nan 8.230 nan 0.000 0.462 76 G N 1.109 109.879 108.800 -0.049 0.000 2.198 76 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.257 76 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.257 76 G C 0.093 175.035 174.900 0.069 0.000 1.042 76 G CA 0.305 45.414 45.100 0.016 0.000 0.791 76 G HN 0.574 nan 8.290 nan 0.000 0.502 77 A N -0.962 121.842 122.820 -0.025 0.000 2.469 77 A HA 1.055 5.375 4.320 -0.000 0.000 0.299 77 A C 0.403 177.769 177.584 -0.363 0.000 1.098 77 A CA 0.339 52.345 52.037 -0.051 0.000 0.737 77 A CB 1.248 20.185 19.000 -0.105 0.000 1.312 77 A HN 2.092 nan 8.150 nan 0.000 0.414 78 A N 1.265 123.669 122.820 -0.693 0.000 2.511 78 A HA 0.522 4.842 4.320 -0.000 0.000 0.242 78 A C -0.129 176.941 177.584 -0.857 0.000 1.069 78 A CA 0.271 51.593 52.037 -1.192 0.000 0.763 78 A CB -0.359 17.583 19.000 -1.764 0.000 1.001 78 A HN 0.649 nan 8.150 nan 0.000 0.498 79 I N 1.736 121.806 120.570 -0.832 0.000 2.465 79 I HA 0.568 4.738 4.170 -0.000 0.000 0.291 79 I C 0.268 176.067 176.117 -0.531 0.000 1.014 79 I CA -0.064 60.896 61.300 -0.567 0.000 1.093 79 I CB 1.195 38.939 38.000 -0.427 0.000 1.267 79 I HN 0.627 nan 8.210 nan 0.000 0.431 80 T N 3.278 117.621 114.554 -0.353 0.000 2.916 80 T HA 0.888 5.238 4.350 -0.000 0.000 0.305 80 T C -0.546 174.125 174.700 -0.049 0.000 1.119 80 T CA -0.376 61.651 62.100 -0.121 0.000 1.008 80 T CB 2.024 70.918 68.868 0.042 0.000 1.129 80 T HN 1.107 nan 8.240 nan 0.000 0.480 81 G N 1.404 110.274 108.800 0.116 0.000 2.368 81 G HA2 0.522 4.482 3.960 -0.000 0.000 0.293 81 G HA3 0.522 4.482 3.960 -0.000 0.000 0.293 81 G C -1.089 174.054 174.900 0.404 0.000 1.467 81 G CA -0.037 45.185 45.100 0.203 0.000 0.804 81 G HN 1.159 nan 8.290 nan 0.000 0.535 82 S N -1.517 114.437 115.700 0.424 0.000 2.607 82 S HA 0.899 5.369 4.470 -0.000 0.000 0.303 82 S C -0.807 173.829 174.600 0.060 0.000 1.086 82 S CA -0.699 57.657 58.200 0.260 0.000 0.995 82 S CB 2.148 65.480 63.200 0.220 0.000 1.084 82 S HN 1.438 nan 8.310 nan 0.000 0.507 83 V N 1.411 121.303 119.914 -0.037 0.000 3.012 83 V HA 0.415 4.535 4.120 -0.000 0.000 0.307 83 V C -1.182 174.849 176.094 -0.104 0.000 1.166 83 V CA -0.995 61.189 62.300 -0.193 0.000 0.974 83 V CB 2.082 33.746 31.823 -0.265 0.000 1.040 83 V HN 0.958 nan 8.190 nan 0.000 0.428 84 Q N 2.998 122.719 119.800 -0.132 0.000 2.271 84 Q HA 0.585 4.925 4.340 -0.000 0.000 0.273 84 Q C -1.029 174.956 176.000 -0.026 0.000 1.051 84 Q CA 0.657 56.419 55.803 -0.067 0.000 0.901 84 Q CB 0.558 29.278 28.738 -0.030 0.000 1.174 84 Q HN 0.523 nan 8.270 nan 0.000 0.385 85 L N 2.153 123.397 121.223 0.035 0.000 2.438 85 L HA 0.506 4.846 4.340 -0.000 0.000 0.270 85 L C -0.418 176.503 176.870 0.085 0.000 0.972 85 L CA -0.730 54.125 54.840 0.024 0.000 0.831 85 L CB 2.082 44.133 42.059 -0.014 0.000 1.273 85 L HN 0.502 nan 8.230 nan 0.000 0.405 86 R N 1.638 122.159 120.500 0.034 0.000 2.357 86 R HA 0.599 4.939 4.340 -0.000 0.000 0.296 86 R C -0.305 176.024 176.300 0.047 0.000 1.052 86 R CA -0.044 56.079 56.100 0.037 0.000 0.988 86 R CB 1.277 31.566 30.300 -0.019 0.000 1.025 86 R HN 0.773 nan 8.270 nan 0.000 0.469 87 T N -1.178 113.436 114.554 0.101 0.000 2.742 87 T HA 0.156 4.506 4.350 -0.000 0.000 0.282 87 T C 0.877 175.570 174.700 -0.011 0.000 1.025 87 T CA -0.824 61.304 62.100 0.046 0.000 1.020 87 T CB 1.349 70.272 68.868 0.092 0.000 1.317 87 T HN 0.691 nan 8.240 nan 0.000 0.538 88 E N -0.642 119.476 120.200 -0.136 0.000 2.267 88 E HA -0.183 4.167 4.350 -0.000 0.000 0.197 88 E C 1.163 177.657 176.600 -0.176 0.000 0.998 88 E CA 1.220 57.489 56.400 -0.218 0.000 0.830 88 E CB -0.203 29.283 29.700 -0.357 0.000 0.751 88 E HN 0.761 nan 8.360 nan 0.000 0.491 89 H N -1.547 117.608 119.070 0.141 0.000 2.551 89 H HA 0.308 4.864 4.556 -0.000 0.000 0.271 89 H C 0.586 175.951 175.328 0.063 0.000 0.984 89 H CA -0.187 55.959 56.048 0.165 0.000 1.164 89 H CB 1.127 31.062 29.762 0.289 0.000 1.437 89 H HN 0.232 nan 8.280 nan 0.000 0.550 90 G N -0.170 108.668 108.800 0.064 0.000 2.315 90 G HA2 -0.012 3.947 3.960 -0.000 0.000 0.296 90 G HA3 -0.012 3.947 3.960 -0.000 0.000 0.296 90 G C -1.709 173.038 174.900 -0.254 0.000 1.289 90 G CA -0.656 44.325 45.100 -0.198 0.000 0.996 90 G HN 0.031 nan 8.290 nan 0.000 0.487 91 V N 0.704 120.403 119.914 -0.359 0.000 2.384 91 V HA 0.724 4.844 4.120 -0.000 0.000 0.287 91 V C -0.524 175.450 176.094 -0.201 0.000 1.020 91 V CA -0.434 61.777 62.300 -0.148 0.000 0.850 91 V CB 0.919 32.711 31.823 -0.052 0.000 0.987 91 V HN 0.581 nan 8.190 nan 0.000 0.436 92 F N 2.193 122.197 119.950 0.091 0.000 2.483 92 F HA 0.477 5.004 4.527 -0.000 0.000 0.329 92 F C 0.684 176.460 175.800 -0.040 0.000 1.064 92 F CA -0.782 57.240 58.000 0.037 0.000 0.986 92 F CB 1.277 40.265 39.000 -0.020 0.000 1.218 92 F HN 0.391 nan 8.300 nan 0.000 0.484 93 N N 2.453 121.203 118.700 0.083 0.000 2.602 93 N HA 0.098 4.838 4.740 -0.000 0.000 0.238 93 N C -0.885 174.666 175.510 0.069 0.000 1.084 93 N CA -0.237 52.807 53.050 -0.010 0.000 0.952 93 N CB 0.167 38.633 38.487 -0.035 0.000 1.244 93 N HN 0.599 nan 8.380 nan 0.000 0.512 94 R N 4.261 124.804 120.500 0.073 0.000 2.215 94 R HA 0.293 4.633 4.340 -0.000 0.000 0.336 94 R C -0.430 175.956 176.300 0.145 0.000 0.996 94 R CA -0.667 55.478 56.100 0.075 0.000 0.847 94 R CB 0.597 30.899 30.300 0.004 0.000 1.127 94 R HN 0.490 nan 8.270 nan 0.000 0.465 95 L N 5.948 127.306 121.223 0.225 0.000 2.410 95 L HA 0.268 4.608 4.340 -0.000 0.000 0.273 95 L C -1.095 175.973 176.870 0.330 0.000 1.152 95 L CA -0.099 54.930 54.840 0.314 0.000 0.855 95 L CB 0.490 42.805 42.059 0.428 0.000 1.129 95 L HN 0.629 nan 8.230 nan 0.000 0.463 96 L N 5.687 127.094 121.223 0.306 0.000 2.325 96 L HA 0.407 4.747 4.340 -0.000 0.000 0.278 96 L C -0.887 176.166 176.870 0.306 0.000 1.023 96 L CA -0.419 54.598 54.840 0.295 0.000 0.811 96 L CB 1.667 43.870 42.059 0.240 0.000 1.249 96 L HN 0.698 nan 8.230 nan 0.000 0.431 97 W N 3.962 125.304 121.300 0.068 0.000 2.521 97 W HA 0.688 5.348 4.660 -0.000 0.000 0.310 97 W C -1.401 175.073 176.519 -0.075 0.000 1.000 97 W CA -0.756 56.572 57.345 -0.028 0.000 1.353 97 W CB 1.665 31.102 29.460 -0.039 0.000 1.276 97 W HN 0.520 nan 8.180 nan 0.000 0.417 98 A N 3.876 126.466 122.820 -0.383 0.000 2.330 98 A HA 0.848 5.168 4.320 -0.000 0.000 0.327 98 A C -0.298 176.952 177.584 -0.556 0.000 1.155 98 A CA -0.317 51.533 52.037 -0.313 0.000 0.803 98 A CB 1.342 20.215 19.000 -0.211 0.000 1.208 98 A HN 0.441 nan 8.150 nan 0.000 0.477 99 T N -0.233 114.078 114.554 -0.405 0.000 2.906 99 T HA 0.669 5.019 4.350 -0.000 0.000 0.295 99 T C -2.520 172.046 174.700 -0.224 0.000 1.075 99 T CA -1.671 60.118 62.100 -0.519 0.000 1.005 99 T CB 1.889 70.360 68.868 -0.661 0.000 1.136 99 T HN 0.298 nan 8.240 nan 0.000 0.498 100 P HA 0.046 nan 4.420 nan 0.000 0.242 100 P C 0.407 177.744 177.300 0.061 0.000 1.197 100 P CA 0.566 63.664 63.100 -0.004 0.000 0.765 100 P CB -0.185 31.548 31.700 0.055 0.000 0.936 101 D N -1.117 119.347 120.400 0.107 0.000 2.319 101 D HA 0.098 4.738 4.640 -0.000 0.000 0.230 101 D C 1.449 177.785 176.300 0.060 0.000 1.094 101 D CA 0.217 54.283 54.000 0.109 0.000 0.856 101 D CB -1.022 39.885 40.800 0.178 0.000 0.915 101 D HN 0.186 nan 8.370 nan 0.000 0.517 102 G N -0.608 108.205 108.800 0.021 0.000 2.162 102 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.260 102 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.260 102 G C 0.498 175.411 174.900 0.022 0.000 0.976 102 G CA 0.192 45.298 45.100 0.011 0.000 0.655 102 G HN 0.850 nan 8.290 nan 0.000 0.533 103 A N -0.185 122.654 122.820 0.033 0.000 2.322 103 A HA 0.783 5.103 4.320 -0.000 0.000 0.269 103 A C 0.104 177.723 177.584 0.057 0.000 1.094 103 A CA -0.073 52.000 52.037 0.060 0.000 0.807 103 A CB 0.959 20.017 19.000 0.096 0.000 1.047 103 A HN 1.118 nan 8.150 nan 0.000 0.487 104 L N 1.767 123.047 121.223 0.095 0.000 2.404 104 L HA 0.384 4.724 4.340 -0.000 0.000 0.272 104 L C -0.717 176.259 176.870 0.178 0.000 0.980 104 L CA -0.221 54.699 54.840 0.134 0.000 0.836 104 L CB 1.628 43.763 42.059 0.126 0.000 1.238 104 L HN 0.971 nan 8.230 nan 0.000 0.408 105 Q N 3.553 123.489 119.800 0.228 0.000 2.378 105 Q HA 0.600 4.940 4.340 -0.000 0.000 0.276 105 Q C -1.760 174.386 176.000 0.244 0.000 1.083 105 Q CA -0.716 55.166 55.803 0.132 0.000 0.856 105 Q CB 3.054 31.814 28.738 0.036 0.000 1.383 105 Q HN 0.547 nan 8.270 nan 0.000 0.458 106 Y N -1.978 118.392 120.300 0.117 0.000 2.638 106 Y HA 0.654 5.204 4.550 -0.000 0.000 0.335 106 Y C -2.038 173.959 175.900 0.161 0.000 1.155 106 Y CA -1.426 56.756 58.100 0.137 0.000 1.046 106 Y CB 1.241 39.748 38.460 0.079 0.000 1.303 106 Y HN 0.680 nan 8.280 nan 0.000 0.460 107 Y N 1.718 122.189 120.300 0.284 0.000 2.361 107 Y HA 0.499 5.049 4.550 -0.000 0.000 0.328 107 Y C -1.747 174.293 175.900 0.234 0.000 1.044 107 Y CA -0.896 57.313 58.100 0.183 0.000 1.085 107 Y CB 1.516 40.043 38.460 0.111 0.000 1.194 107 Y HN 0.762 nan 8.280 nan 0.000 0.438 108 D N 6.384 126.536 120.400 -0.413 0.000 2.277 108 D HA 0.098 4.738 4.640 -0.000 0.000 0.249 108 D C -0.556 175.251 176.300 -0.823 0.000 1.134 108 D CA -0.280 53.473 54.000 -0.411 0.000 0.863 108 D CB 1.652 42.316 40.800 -0.227 0.000 1.143 108 D HN 0.570 nan 8.370 nan 0.000 0.458 109 K N 2.295 122.409 120.400 -0.478 0.000 2.473 109 K HA -0.123 4.197 4.320 -0.000 0.000 0.277 109 K C 1.203 177.731 176.600 -0.121 0.000 1.052 109 K CA 0.180 56.340 56.287 -0.211 0.000 1.114 109 K CB 0.703 33.272 32.500 0.115 0.000 0.869 109 K HN 0.375 nan 8.250 nan 0.000 0.481 110 R N 3.039 123.483 120.500 -0.093 0.000 2.075 110 R HA -0.049 4.291 4.340 -0.000 0.000 0.226 110 R C -0.049 175.990 176.300 -0.435 0.000 1.114 110 R CA 0.991 56.880 56.100 -0.352 0.000 0.972 110 R CB 0.110 29.936 30.300 -0.790 0.000 0.869 110 R HN 0.683 nan 8.270 nan 0.000 0.437 111 H N 0.643 119.686 119.070 -0.045 0.000 2.685 111 H HA 0.260 4.816 4.556 0.000 0.000 0.286 111 H C -0.761 174.776 175.328 0.348 0.000 1.102 111 H CA -0.501 55.535 56.048 -0.019 0.000 1.254 111 H CB 0.887 30.400 29.762 -0.416 0.000 1.397 111 H HN 0.038 nan 8.280 nan 0.000 0.473 112 L N 2.349 123.788 121.223 0.359 0.000 2.426 112 L HA 0.046 4.386 4.340 -0.000 0.000 0.271 112 L C 0.307 177.436 176.870 0.431 0.000 1.169 112 L CA -0.380 54.694 54.840 0.391 0.000 0.836 112 L CB 0.331 42.569 42.059 0.298 0.000 1.112 112 L HN 0.517 nan 8.230 nan 0.000 0.465 113 F N 3.418 123.462 119.950 0.157 0.000 2.541 113 F HA 0.142 4.669 4.527 -0.000 0.000 0.347 113 F C 1.450 177.181 175.800 -0.114 0.000 1.242 113 F CA -0.173 57.667 58.000 -0.268 0.000 1.123 113 F CB -0.047 38.854 39.000 -0.164 0.000 1.354 113 F HN 0.436 nan 8.300 nan 0.000 0.621 114 R N 3.857 124.048 120.500 -0.516 0.000 2.091 114 R HA -0.238 4.102 4.340 -0.000 0.000 0.238 114 R C 1.956 177.941 176.300 -0.525 0.000 1.136 114 R CA 1.973 57.728 56.100 -0.574 0.000 0.959 114 R CB -0.556 29.448 30.300 -0.493 0.000 0.856 114 R HN 0.644 nan 8.270 nan 0.000 0.437 115 F N 0.124 119.437 119.950 -1.061 0.000 2.269 115 F HA -0.020 4.507 4.527 -0.000 0.000 0.301 115 F C 1.638 177.060 175.800 -0.630 0.000 1.082 115 F CA 1.674 59.164 58.000 -0.850 0.000 1.360 115 F CB -0.051 38.389 39.000 -0.933 0.000 1.041 115 F HN 0.137 nan 8.300 nan 0.000 0.512 116 G N -0.744 107.647 108.800 -0.681 0.000 3.233 116 G HA2 0.018 3.978 3.960 -0.000 0.000 0.234 116 G HA3 0.018 3.978 3.960 -0.000 0.000 0.234 116 G C 0.210 175.176 174.900 0.111 0.000 1.137 116 G CA 0.261 45.359 45.100 -0.003 0.000 0.763 116 G HN 0.490 nan 8.290 nan 0.000 0.549 117 N N -0.333 118.399 118.700 0.052 0.000 2.741 117 N HA -0.205 4.535 4.740 -0.000 0.000 0.251 117 N C 1.207 176.849 175.510 0.220 0.000 1.112 117 N CA 0.780 53.936 53.050 0.176 0.000 0.750 117 N CB -0.680 37.824 38.487 0.029 0.000 1.119 117 N HN 0.561 nan 8.380 nan 0.000 0.561 118 E N 0.386 120.789 120.200 0.337 0.000 2.204 118 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 118 E C 1.555 178.365 176.600 0.350 0.000 0.989 118 E CA 1.435 58.048 56.400 0.354 0.000 0.824 118 E CB 0.018 29.973 29.700 0.425 0.000 0.756 118 E HN 0.840 nan 8.360 nan 0.000 0.477 119 H N -1.274 117.874 119.070 0.131 0.000 2.547 119 H HA 0.053 4.609 4.556 -0.000 0.000 0.272 119 H C 1.953 177.304 175.328 0.037 0.000 0.989 119 H CA 0.296 56.400 56.048 0.093 0.000 1.214 119 H CB -0.077 29.728 29.762 0.072 0.000 1.389 119 H HN 0.131 nan 8.280 nan 0.000 0.577 120 L N 0.138 121.099 121.223 -0.437 0.000 2.056 120 L HA -0.024 4.316 4.340 -0.000 0.000 0.207 120 L C 2.225 178.950 176.870 -0.242 0.000 1.078 120 L CA 1.525 56.115 54.840 -0.416 0.000 0.749 120 L CB -0.138 41.709 42.059 -0.354 0.000 0.901 120 L HN 0.326 nan 8.230 nan 0.000 0.433 121 R N -2.813 117.548 120.500 -0.233 0.000 2.513 121 R HA 0.167 4.507 4.340 -0.000 0.000 0.245 121 R C -0.111 175.979 176.300 -0.351 0.000 0.908 121 R CA -0.259 55.660 56.100 -0.302 0.000 1.023 121 R CB 0.418 30.493 30.300 -0.375 0.000 1.338 121 R HN 0.103 nan 8.270 nan 0.000 0.575 122 Y N 1.142 121.354 120.300 -0.147 0.000 2.357 122 Y HA 0.285 4.835 4.550 -0.000 0.000 0.340 122 Y C 0.769 176.541 175.900 -0.213 0.000 1.260 122 Y CA -0.603 57.390 58.100 -0.178 0.000 1.425 122 Y CB 0.630 39.022 38.460 -0.114 0.000 1.326 122 Y HN 0.013 nan 8.280 nan 0.000 0.580 123 A N 1.526 124.217 122.820 -0.214 0.000 2.306 123 A HA 0.762 5.082 4.320 -0.000 0.000 0.314 123 A C -0.501 176.992 177.584 -0.151 0.000 1.164 123 A CA -0.463 51.350 52.037 -0.373 0.000 0.822 123 A CB 0.189 18.604 19.000 -0.974 0.000 1.130 123 A HN 0.806 nan 8.150 nan 0.000 0.496 124 A N 1.691 124.527 122.820 0.027 0.000 2.304 124 A HA 0.684 5.004 4.320 -0.000 0.000 0.301 124 A C 0.820 178.535 177.584 0.220 0.000 1.132 124 A CA 0.145 52.246 52.037 0.108 0.000 0.819 124 A CB 0.309 19.330 19.000 0.034 0.000 1.094 124 A HN 1.545 nan 8.150 nan 0.000 0.492 125 G N -0.575 108.300 108.800 0.125 0.000 2.508 125 G HA2 0.469 4.429 3.960 -0.000 0.000 0.278 125 G HA3 0.469 4.429 3.960 -0.000 0.000 0.278 125 G C 0.567 175.455 174.900 -0.020 0.000 1.389 125 G CA 0.259 45.386 45.100 0.044 0.000 1.050 125 G HN 0.914 nan 8.290 nan 0.000 0.522 126 R N -1.962 118.546 120.500 0.014 0.000 3.709 126 R HA 0.115 4.455 4.340 -0.000 0.000 0.111 126 R C 0.133 176.555 176.300 0.204 0.000 0.726 126 R CA -0.115 56.005 56.100 0.034 0.000 1.576 126 R CB 0.004 30.332 30.300 0.046 0.000 1.644 126 R HN 0.557 nan 8.270 nan 0.000 0.456 127 E N 1.899 122.237 120.200 0.229 0.000 2.366 127 E HA 0.113 4.463 4.350 -0.000 0.000 0.266 127 E C -0.720 176.175 176.600 0.492 0.000 1.051 127 E CA -0.236 56.335 56.400 0.285 0.000 0.884 127 E CB 1.407 31.193 29.700 0.144 0.000 1.006 127 E HN 0.082 nan 8.360 nan 0.000 0.417 128 R N 2.003 122.702 120.500 0.332 0.000 2.459 128 R HA 0.293 4.633 4.340 -0.000 0.000 0.281 128 R C -1.064 175.215 176.300 -0.034 0.000 1.050 128 R CA -0.639 55.508 56.100 0.078 0.000 1.055 128 R CB 0.535 30.607 30.300 -0.381 0.000 1.045 128 R HN 0.290 nan 8.270 nan 0.000 0.495 129 L N 4.396 125.512 121.223 -0.179 0.000 2.296 129 L HA 0.423 4.763 4.340 -0.000 0.000 0.286 129 L C -1.498 175.195 176.870 -0.296 0.000 1.023 129 L CA -0.177 54.548 54.840 -0.192 0.000 0.812 129 L CB 1.373 43.344 42.059 -0.147 0.000 1.223 129 L HN 0.662 nan 8.230 nan 0.000 0.421 130 C N 5.017 124.176 119.300 -0.236 0.000 2.408 130 C HA 0.823 5.283 4.460 -0.000 0.000 0.321 130 C C -0.083 174.754 174.990 -0.255 0.000 1.245 130 C CA -0.790 58.083 59.018 -0.242 0.000 1.523 130 C CB 1.253 28.926 27.740 -0.111 0.000 2.178 130 C HN 0.742 nan 8.230 nan 0.000 0.488 131 V N 1.005 120.704 119.914 -0.359 0.000 3.046 131 V HA 0.752 4.872 4.120 -0.000 0.000 0.316 131 V C -0.851 175.154 176.094 -0.150 0.000 1.104 131 V CA -0.573 61.507 62.300 -0.366 0.000 1.006 131 V CB 1.962 33.260 31.823 -0.875 0.000 1.058 131 V HN 0.840 nan 8.190 nan 0.000 0.440 132 E N 2.084 122.298 120.200 0.024 0.000 2.210 132 E HA 0.415 4.765 4.350 -0.000 0.000 0.266 132 E C -1.770 175.083 176.600 0.421 0.000 0.883 132 E CA -0.348 56.159 56.400 0.179 0.000 0.761 132 E CB 2.597 32.369 29.700 0.121 0.000 1.156 132 E HN 0.842 nan 8.360 nan 0.000 0.412 133 W N 3.914 125.338 121.300 0.207 0.000 3.211 133 W HA 0.120 4.780 4.660 -0.000 0.000 0.335 133 W C -0.564 176.113 176.519 0.262 0.000 1.113 133 W CA -0.733 56.765 57.345 0.255 0.000 1.235 133 W CB 1.070 30.767 29.460 0.395 0.000 1.365 133 W HN 0.446 nan 8.180 nan 0.000 0.476 134 K N 3.066 123.205 120.400 -0.435 0.000 3.069 134 K HA -0.208 4.112 4.320 -0.000 0.000 0.267 134 K C 0.692 177.356 176.600 0.106 0.000 1.082 134 K CA 1.650 57.776 56.287 -0.269 0.000 0.782 134 K CB -1.753 30.597 32.500 -0.249 0.000 1.230 134 K HN 1.266 nan 8.250 nan 0.000 0.488 135 G N -1.611 107.235 108.800 0.076 0.000 2.184 135 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.264 135 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.264 135 G C -0.150 174.772 174.900 0.036 0.000 0.975 135 G CA 0.502 45.630 45.100 0.046 0.000 0.642 135 G HN 0.244 nan 8.290 nan 0.000 0.536 136 W N 0.566 121.905 121.300 0.064 0.000 2.390 136 W HA 0.729 5.389 4.660 -0.000 0.000 0.312 136 W C 0.807 177.391 176.519 0.108 0.000 1.123 136 W CA -0.947 56.459 57.345 0.102 0.000 1.202 136 W CB 0.776 30.315 29.460 0.131 0.000 1.251 136 W HN 0.180 nan 8.180 nan 0.000 0.511 137 R N 3.791 124.450 120.500 0.265 0.000 2.254 137 R HA 0.616 4.956 4.340 -0.000 0.000 0.318 137 R C -0.921 175.517 176.300 0.230 0.000 1.031 137 R CA -0.203 56.012 56.100 0.191 0.000 0.905 137 R CB 0.319 30.698 30.300 0.132 0.000 1.050 137 R HN 0.557 nan 8.270 nan 0.000 0.456 138 I N 3.438 124.041 120.570 0.056 0.000 2.498 138 I HA 0.234 4.404 4.170 -0.000 0.000 0.290 138 I C -0.538 175.379 176.117 -0.333 0.000 1.032 138 I CA -0.727 60.529 61.300 -0.073 0.000 1.073 138 I CB 2.134 40.079 38.000 -0.093 0.000 1.251 138 I HN 0.619 nan 8.210 nan 0.000 0.426 139 N N 7.641 126.015 118.700 -0.542 0.000 2.558 139 N HA 0.399 5.139 4.740 -0.000 0.000 0.242 139 N C -2.796 172.330 175.510 -0.641 0.000 0.979 139 N CA -1.490 51.122 53.050 -0.730 0.000 0.931 139 N CB 1.618 39.331 38.487 -1.289 0.000 1.122 139 N HN 0.203 nan 8.380 nan 0.000 0.508 140 P HA 0.234 nan 4.420 nan 0.000 0.293 140 P C -0.982 176.041 177.300 -0.462 0.000 1.300 140 P CA -0.120 62.755 63.100 -0.375 0.000 0.792 140 P CB 1.428 33.039 31.700 -0.149 0.000 0.925 141 Q N 1.000 120.542 119.800 -0.429 0.000 2.633 141 Q HA 0.679 5.019 4.340 -0.000 0.000 0.292 141 Q C -1.060 175.086 176.000 0.244 0.000 1.089 141 Q CA -1.269 54.427 55.803 -0.178 0.000 0.811 141 Q CB 2.216 30.841 28.738 -0.187 0.000 1.472 141 Q HN 0.117 nan 8.270 nan 0.000 0.464 142 V N 0.463 120.707 119.914 0.551 0.000 2.483 142 V HA 0.157 4.277 4.120 -0.000 0.000 0.297 142 V C 0.629 177.084 176.094 0.601 0.000 1.027 142 V CA -0.653 61.975 62.300 0.547 0.000 0.855 142 V CB 0.920 33.040 31.823 0.495 0.000 0.995 142 V HN 1.129 nan 8.190 nan 0.000 0.424 143 C N 4.064 123.721 119.300 0.595 0.000 5.664 143 C HA -0.397 4.063 4.460 -0.000 0.000 0.317 143 C C 2.178 177.576 174.990 0.681 0.000 2.354 143 C CA 2.456 61.821 59.018 0.578 0.000 2.137 143 C CB -1.663 26.220 27.740 0.238 0.000 3.208 143 C HN 1.028 nan 8.230 nan 0.000 0.357 144 Y N 1.579 122.057 120.300 0.297 0.000 2.283 144 Y HA -0.236 4.314 4.550 -0.000 0.000 0.285 144 Y C 2.151 178.396 175.900 0.575 0.000 1.176 144 Y CA 1.825 60.122 58.100 0.329 0.000 1.229 144 Y CB -0.380 38.293 38.460 0.355 0.000 0.975 144 Y HN 0.630 nan 8.280 nan 0.000 0.537 145 D N 0.480 121.266 120.400 0.644 0.000 2.203 145 D HA -0.237 4.403 4.640 -0.000 0.000 0.199 145 D C 2.009 178.642 176.300 0.555 0.000 0.997 145 D CA 1.250 55.641 54.000 0.652 0.000 0.863 145 D CB -0.435 40.833 40.800 0.781 0.000 0.928 145 D HN 0.384 nan 8.370 nan 0.000 0.458 146 L N 0.928 122.400 121.223 0.416 0.000 2.187 146 L HA -0.129 4.211 4.340 -0.000 0.000 0.213 146 L C 1.762 178.587 176.870 -0.075 0.000 1.100 146 L CA 1.601 56.395 54.840 -0.076 0.000 0.765 146 L CB -0.186 41.646 42.059 -0.379 0.000 0.904 146 L HN -0.114 nan 8.230 nan 0.000 0.437 147 R N -1.487 118.943 120.500 -0.118 0.000 2.319 147 R HA 0.063 4.403 4.340 -0.000 0.000 0.204 147 R C -0.388 175.333 176.300 -0.966 0.000 0.954 147 R CA 0.040 55.827 56.100 -0.522 0.000 1.066 147 R CB -0.143 29.736 30.300 -0.701 0.000 0.991 147 R HN 0.241 nan 8.270 nan 0.000 0.486 148 F N 0.917 120.772 119.950 -0.159 0.000 2.453 148 F HA 0.290 4.817 4.527 0.000 0.000 0.358 148 F C -1.481 174.344 175.800 0.043 0.000 1.129 148 F CA -2.469 55.442 58.000 -0.148 0.000 1.200 148 F CB 1.563 40.264 39.000 -0.498 0.000 1.431 148 F HN -0.151 nan 8.300 nan 0.000 0.503 149 P HA -0.130 nan 4.420 nan 0.000 0.220 149 P C 1.567 178.951 177.300 0.141 0.000 1.148 149 P CA 1.066 64.230 63.100 0.105 0.000 0.803 149 P CB 0.499 32.212 31.700 0.020 0.000 0.782 150 V N -0.507 119.485 119.914 0.129 0.000 2.307 150 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 150 V C 2.452 178.706 176.094 0.266 0.000 1.045 150 V CA 1.594 63.918 62.300 0.040 0.000 1.024 150 V CB -1.518 30.268 31.823 -0.061 0.000 0.651 150 V HN -0.043 nan 8.190 nan 0.000 0.449 151 F N 0.104 120.206 119.950 0.253 0.000 2.269 151 F HA -0.205 4.322 4.527 -0.000 0.000 0.301 151 F C 2.200 178.182 175.800 0.304 0.000 1.082 151 F CA 1.599 59.791 58.000 0.320 0.000 1.360 151 F CB -0.099 39.156 39.000 0.425 0.000 1.041 151 F HN 0.145 nan 8.300 nan 0.000 0.512 152 C N -0.004 119.501 119.300 0.341 0.000 2.562 152 C HA 0.123 4.583 4.460 -0.000 0.000 0.266 152 C C 1.108 176.289 174.990 0.319 0.000 1.382 152 C CA -0.405 58.785 59.018 0.288 0.000 1.742 152 C CB -1.816 26.145 27.740 0.369 0.000 1.812 152 C HN 0.101 nan 8.230 nan 0.000 0.559 153 R N 2.516 123.185 120.500 0.282 0.000 2.442 153 R HA 0.063 4.403 4.340 -0.000 0.000 0.291 153 R C -0.042 176.402 176.300 0.239 0.000 1.069 153 R CA 0.314 56.576 56.100 0.271 0.000 1.022 153 R CB -0.280 30.198 30.300 0.297 0.000 0.976 153 R HN 0.443 nan 8.270 nan 0.000 0.443 154 N N 3.729 122.461 118.700 0.054 0.000 2.482 154 N HA 0.070 4.810 4.740 -0.000 0.000 0.242 154 N C -0.625 174.796 175.510 -0.148 0.000 1.100 154 N CA -0.357 52.456 53.050 -0.395 0.000 0.946 154 N CB 0.361 38.464 38.487 -0.639 0.000 1.227 154 N HN 0.357 nan 8.380 nan 0.000 0.508 155 R N 1.805 122.252 120.500 -0.088 0.000 2.582 155 R HA 0.201 4.541 4.340 -0.000 0.000 0.271 155 R C -0.587 175.717 176.300 0.008 0.000 1.078 155 R CA -0.277 55.819 56.100 -0.007 0.000 1.127 155 R CB 0.871 31.128 30.300 -0.071 0.000 1.038 155 R HN 0.392 nan 8.270 nan 0.000 0.500 156 F N 1.636 121.528 119.950 -0.096 0.000 2.421 156 F HA 0.133 4.660 4.527 0.000 0.000 0.337 156 F C 0.156 175.903 175.800 -0.089 0.000 1.105 156 F CA -0.782 57.160 58.000 -0.096 0.000 1.049 156 F CB 0.960 39.913 39.000 -0.078 0.000 1.139 156 F HN 0.725 nan 8.300 nan 0.000 0.479 157 D N 3.308 123.169 120.400 -0.898 0.000 2.800 157 D HA -0.171 4.469 4.640 -0.000 0.000 0.232 157 D C -0.327 175.780 176.300 -0.322 0.000 1.137 157 D CA 1.110 54.700 54.000 -0.684 0.000 0.718 157 D CB -0.843 39.533 40.800 -0.706 0.000 1.084 157 D HN 0.263 nan 8.370 nan 0.000 0.432 158 V N -0.408 119.354 119.914 -0.254 0.000 3.430 158 V HA 0.126 4.246 4.120 -0.000 0.000 0.211 158 V C 2.122 178.128 176.094 -0.148 0.000 1.173 158 V CA 0.802 62.996 62.300 -0.177 0.000 1.310 158 V CB -0.297 31.427 31.823 -0.166 0.000 1.361 158 V HN 0.144 nan 8.190 nan 0.000 0.512 159 E N 0.350 120.472 120.200 -0.129 0.000 2.208 159 E HA 0.013 4.363 4.350 -0.000 0.000 0.193 159 E C 0.582 177.121 176.600 -0.102 0.000 0.988 159 E CA 0.609 56.952 56.400 -0.095 0.000 0.828 159 E CB 0.228 29.892 29.700 -0.060 0.000 0.763 159 E HN 0.333 nan 8.360 nan 0.000 0.478 160 R N 1.181 121.597 120.500 -0.139 0.000 2.532 160 R HA 0.259 4.599 4.340 -0.000 0.000 0.297 160 R C -2.695 173.478 176.300 -0.212 0.000 0.984 160 R CA -2.166 53.849 56.100 -0.143 0.000 0.884 160 R CB 1.852 32.081 30.300 -0.119 0.000 1.182 160 R HN -0.067 nan 8.270 nan 0.000 0.442 161 P HA -0.019 nan 4.420 nan 0.000 0.267 161 P C 0.578 177.716 177.300 -0.270 0.000 1.205 161 P CA 0.611 63.580 63.100 -0.219 0.000 0.765 161 P CB 0.848 32.464 31.700 -0.141 0.000 0.828 162 G N 2.420 110.960 108.800 -0.433 0.000 2.187 162 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.261 162 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.261 162 G C -0.073 174.591 174.900 -0.394 0.000 1.000 162 G CA 0.237 45.077 45.100 -0.433 0.000 0.718 162 G HN 0.653 nan 8.290 nan 0.000 0.519 163 Q N -1.449 118.038 119.800 -0.522 0.000 2.495 163 Q HA 0.720 5.060 4.340 -0.000 0.000 0.287 163 Q C 0.263 176.166 176.000 -0.161 0.000 1.078 163 Q CA -1.172 54.539 55.803 -0.153 0.000 0.793 163 Q CB 1.609 30.286 28.738 -0.102 0.000 1.459 163 Q HN 0.203 nan 8.270 nan 0.000 0.422 164 L N 1.302 122.569 121.223 0.073 0.000 2.473 164 L HA -0.030 4.310 4.340 -0.000 0.000 0.268 164 L C 0.760 177.541 176.870 -0.148 0.000 1.215 164 L CA -0.021 54.808 54.840 -0.019 0.000 0.823 164 L CB 0.313 42.334 42.059 -0.062 0.000 1.099 164 L HN 0.715 nan 8.230 nan 0.000 0.483 165 D N 0.647 120.905 120.400 -0.238 0.000 2.149 165 D HA -0.092 4.548 4.640 -0.000 0.000 0.198 165 D C -0.115 176.176 176.300 -0.014 0.000 0.990 165 D CA 1.640 55.549 54.000 -0.151 0.000 0.839 165 D CB 0.053 40.781 40.800 -0.119 0.000 0.948 165 D HN 0.319 nan 8.370 nan 0.000 0.460 166 F N -2.453 117.504 119.950 0.012 0.000 2.711 166 F HA 0.458 4.985 4.527 -0.000 0.000 0.313 166 F C 0.043 175.898 175.800 0.092 0.000 1.141 166 F CA -1.084 56.936 58.000 0.034 0.000 0.941 166 F CB 0.878 39.883 39.000 0.008 0.000 1.349 166 F HN -0.423 nan 8.300 nan 0.000 0.464 167 D N 0.298 120.973 120.400 0.458 0.000 2.454 167 D HA 0.212 4.852 4.640 -0.000 0.000 0.219 167 D C -0.541 176.159 176.300 0.665 0.000 1.081 167 D CA 0.803 55.060 54.000 0.429 0.000 0.867 167 D CB 1.606 42.563 40.800 0.263 0.000 1.054 167 D HN 0.371 nan 8.370 nan 0.000 0.500 168 L N 0.933 122.523 121.223 0.612 0.000 2.493 168 L HA 0.358 4.698 4.340 -0.000 0.000 0.265 168 L C -1.528 175.427 176.870 0.142 0.000 0.954 168 L CA -0.453 54.651 54.840 0.441 0.000 0.844 168 L CB 2.476 44.746 42.059 0.352 0.000 1.302 168 L HN -0.270 nan 8.230 nan 0.000 0.405 169 Q N 4.181 124.015 119.800 0.056 0.000 2.337 169 Q HA 0.765 5.105 4.340 -0.000 0.000 0.266 169 Q C -1.911 173.949 176.000 -0.233 0.000 1.023 169 Q CA -0.685 54.945 55.803 -0.288 0.000 0.829 169 Q CB 1.748 30.358 28.738 -0.213 0.000 1.306 169 Q HN 0.793 nan 8.270 nan 0.000 0.449 170 L N 3.471 124.433 121.223 -0.435 0.000 2.346 170 L HA 0.633 4.973 4.340 -0.000 0.000 0.274 170 L C -1.108 175.421 176.870 -0.568 0.000 1.007 170 L CA -0.859 53.816 54.840 -0.275 0.000 0.818 170 L CB 1.410 43.411 42.059 -0.096 0.000 1.284 170 L HN 0.629 nan 8.230 nan 0.000 0.424 171 F N 1.611 121.614 119.950 0.088 0.000 2.518 171 F HA 0.541 5.068 4.527 0.000 0.000 0.323 171 F C -0.007 175.966 175.800 0.289 0.000 1.129 171 F CA -0.998 57.117 58.000 0.192 0.000 0.920 171 F CB 2.208 41.305 39.000 0.161 0.000 1.160 171 F HN 0.132 nan 8.300 nan 0.000 0.440 172 V N 0.787 120.965 119.914 0.439 0.000 2.513 172 V HA 1.013 5.133 4.120 -0.000 0.000 0.299 172 V C -0.623 175.684 176.094 0.356 0.000 1.035 172 V CA -0.604 61.908 62.300 0.352 0.000 0.889 172 V CB 1.069 33.042 31.823 0.251 0.000 0.988 172 V HN 1.014 nan 8.190 nan 0.000 0.440 173 A N 3.598 126.555 122.820 0.229 0.000 2.587 173 A HA 0.870 5.190 4.320 -0.000 0.000 0.293 173 A C -0.934 176.608 177.584 -0.070 0.000 1.087 173 A CA -0.801 51.292 52.037 0.093 0.000 0.692 173 A CB 1.914 20.885 19.000 -0.049 0.000 1.291 173 A HN 0.833 nan 8.150 nan 0.000 0.407 174 N N 1.538 120.150 118.700 -0.147 0.000 2.851 174 N HA 0.231 4.971 4.740 -0.000 0.000 0.248 174 N C -1.634 173.846 175.510 -0.049 0.000 1.221 174 N CA -0.084 52.813 53.050 -0.255 0.000 0.847 174 N CB 0.811 39.118 38.487 -0.300 0.000 1.150 174 N HN 0.638 nan 8.380 nan 0.000 0.507 175 W N 3.813 124.988 121.300 -0.208 0.000 2.294 175 W HA 0.422 5.082 4.660 -0.000 0.000 0.314 175 W C -2.753 173.705 176.519 -0.101 0.000 1.044 175 W CA -2.031 55.159 57.345 -0.259 0.000 1.284 175 W CB 1.124 30.233 29.460 -0.586 0.000 1.231 175 W HN 0.251 nan 8.180 nan 0.000 0.419 176 P HA -0.030 nan 4.420 nan 0.000 0.269 176 P C 1.011 178.296 177.300 -0.024 0.000 1.215 176 P CA 0.624 63.558 63.100 -0.276 0.000 0.780 176 P CB 0.844 32.383 31.700 -0.269 0.000 0.898 177 S N 1.579 117.238 115.700 -0.068 0.000 2.447 177 S HA -0.154 4.316 4.470 -0.000 0.000 0.233 177 S C 1.863 176.536 174.600 0.122 0.000 1.006 177 S CA 0.905 59.161 58.200 0.093 0.000 0.957 177 S CB -1.270 62.077 63.200 0.244 0.000 0.773 177 S HN 0.461 nan 8.310 nan 0.000 0.507 178 A N 2.173 125.038 122.820 0.074 0.000 2.024 178 A HA -0.013 4.307 4.320 -0.000 0.000 0.220 178 A C 2.119 179.770 177.584 0.110 0.000 1.164 178 A CA 1.132 53.211 52.037 0.070 0.000 0.643 178 A CB -0.361 18.660 19.000 0.035 0.000 0.806 178 A HN 0.620 nan 8.150 nan 0.000 0.451 179 R N -1.368 119.237 120.500 0.175 0.000 2.652 179 R HA 0.393 4.733 4.340 -0.000 0.000 0.372 179 R C 1.483 178.088 176.300 0.508 0.000 1.104 179 R CA 0.431 56.714 56.100 0.304 0.000 1.072 179 R CB 0.187 30.622 30.300 0.225 0.000 1.367 179 R HN 0.381 nan 8.270 nan 0.000 0.577 180 A N 0.612 123.637 122.820 0.342 0.000 1.978 180 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 180 A C 1.780 179.507 177.584 0.239 0.000 1.170 180 A CA 1.218 53.408 52.037 0.255 0.000 0.636 180 A CB -0.451 18.659 19.000 0.183 0.000 0.810 180 A HN 0.521 nan 8.150 nan 0.000 0.448 181 Y N 0.597 120.975 120.300 0.131 0.000 2.181 181 Y HA -0.126 4.424 4.550 0.000 0.000 0.288 181 Y C 2.616 178.551 175.900 0.058 0.000 1.146 181 Y CA 1.350 59.495 58.100 0.075 0.000 1.164 181 Y CB -0.502 37.994 38.460 0.061 0.000 0.982 181 Y HN 0.312 nan 8.280 nan 0.000 0.515 182 A N 1.033 123.972 122.820 0.199 0.000 1.902 182 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 182 A C 2.286 179.789 177.584 -0.135 0.000 1.181 182 A CA 1.471 53.570 52.037 0.102 0.000 0.623 182 A CB -1.709 17.529 19.000 0.398 0.000 0.818 182 A HN 0.872 nan 8.150 nan 0.000 0.443 183 W N 1.152 122.126 121.300 -0.543 0.000 2.333 183 W HA -0.222 4.438 4.660 -0.000 0.000 0.316 183 W C 1.772 177.899 176.519 -0.654 0.000 1.215 183 W CA 2.147 58.802 57.345 -1.150 0.000 1.278 183 W CB -0.342 28.207 29.460 -1.519 0.000 1.154 183 W HN 0.327 nan 8.180 nan 0.000 0.486 184 K N -0.231 119.935 120.400 -0.389 0.000 2.057 184 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 184 K C 2.057 178.373 176.600 -0.474 0.000 1.049 184 K CA 2.358 58.391 56.287 -0.424 0.000 0.931 184 K CB -0.615 31.767 32.500 -0.196 0.000 0.714 184 K HN 0.041 nan 8.250 nan 0.000 0.440 185 T N 1.729 115.983 114.554 -0.500 0.000 2.770 185 T HA -0.035 4.315 4.350 -0.000 0.000 0.263 185 T C 1.858 176.331 174.700 -0.379 0.000 1.039 185 T CA 0.909 62.729 62.100 -0.466 0.000 1.142 185 T CB -0.141 68.359 68.868 -0.613 0.000 0.868 185 T HN 0.080 nan 8.240 nan 0.000 0.435 186 L N 0.533 121.513 121.223 -0.405 0.000 2.046 186 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 186 L C 2.479 179.079 176.870 -0.449 0.000 1.077 186 L CA 1.030 55.642 54.840 -0.379 0.000 0.747 186 L CB -0.653 41.187 42.059 -0.366 0.000 0.896 186 L HN 0.245 nan 8.230 nan 0.000 0.432 187 L N -0.549 120.299 121.223 -0.626 0.000 2.042 187 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 187 L C 2.837 179.511 176.870 -0.326 0.000 1.076 187 L CA 1.415 55.908 54.840 -0.578 0.000 0.749 187 L CB -0.442 41.161 42.059 -0.760 0.000 0.893 187 L HN 0.216 nan 8.230 nan 0.000 0.432 188 R N -0.334 119.978 120.500 -0.312 0.000 2.075 188 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 188 R C 2.475 178.675 176.300 -0.166 0.000 1.126 188 R CA 1.217 57.186 56.100 -0.219 0.000 0.963 188 R CB -0.503 29.666 30.300 -0.218 0.000 0.858 188 R HN 0.332 nan 8.270 nan 0.000 0.435 189 A N 1.346 124.062 122.820 -0.173 0.000 1.908 189 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 189 A C 1.985 179.529 177.584 -0.067 0.000 1.181 189 A CA 1.232 53.200 52.037 -0.116 0.000 0.627 189 A CB -0.322 18.605 19.000 -0.123 0.000 0.818 189 A HN 0.103 nan 8.150 nan 0.000 0.445 190 R N -0.323 120.133 120.500 -0.074 0.000 2.083 190 R HA -0.132 4.208 4.340 -0.000 0.000 0.237 190 R C 2.442 178.786 176.300 0.073 0.000 1.137 190 R CA 1.530 57.648 56.100 0.029 0.000 0.951 190 R CB -1.280 29.065 30.300 0.076 0.000 0.851 190 R HN 0.545 nan 8.270 nan 0.000 0.434 191 A N 1.096 123.931 122.820 0.025 0.000 1.902 191 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 191 A C 2.362 179.959 177.584 0.022 0.000 1.181 191 A CA 1.275 53.331 52.037 0.032 0.000 0.623 191 A CB -0.501 18.469 19.000 -0.050 0.000 0.818 191 A HN 0.204 nan 8.150 nan 0.000 0.443 192 I N 0.220 120.779 120.570 -0.018 0.000 2.142 192 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 192 I C 2.687 178.838 176.117 0.057 0.000 1.078 192 I CA 1.851 63.146 61.300 -0.007 0.000 1.343 192 I CB -0.417 37.553 38.000 -0.049 0.000 1.046 192 I HN 0.642 nan 8.210 nan 0.000 0.405 193 E N 0.442 120.674 120.200 0.052 0.000 2.216 193 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 193 E C 1.101 177.756 176.600 0.091 0.000 0.988 193 E CA 0.971 57.415 56.400 0.073 0.000 0.834 193 E CB -0.243 29.489 29.700 0.054 0.000 0.772 193 E HN 0.438 nan 8.360 nan 0.000 0.479 194 N N 0.977 119.741 118.700 0.106 0.000 2.270 194 N HA 0.084 4.824 4.740 -0.000 0.000 0.198 194 N C -0.221 175.343 175.510 0.090 0.000 1.117 194 N CA 0.041 53.148 53.050 0.094 0.000 0.845 194 N CB 0.463 39.056 38.487 0.176 0.000 0.980 194 N HN 0.093 nan 8.380 nan 0.000 0.486 195 L N 0.158 121.464 121.223 0.138 0.000 3.762 195 L HA -0.235 4.105 4.340 -0.000 0.000 0.460 195 L C 0.100 177.081 176.870 0.185 0.000 1.255 195 L CA 0.588 55.547 54.840 0.199 0.000 0.783 195 L CB -3.222 38.932 42.059 0.159 0.000 1.600 195 L HN 0.385 nan 8.230 nan 0.000 0.862 196 C N -3.857 115.558 119.300 0.192 0.000 3.291 196 C HA 0.757 5.217 4.460 -0.000 0.000 0.316 196 C C 0.398 175.512 174.990 0.206 0.000 1.391 196 C CA -1.600 57.576 59.018 0.264 0.000 1.394 196 C CB 1.636 29.595 27.740 0.365 0.000 1.744 196 C HN 0.143 nan 8.230 nan 0.000 0.461 197 F N 0.886 121.047 119.950 0.352 0.000 2.410 197 F HA 0.575 5.102 4.527 -0.000 0.000 0.334 197 F C 0.638 176.542 175.800 0.174 0.000 1.134 197 F CA 0.206 58.349 58.000 0.238 0.000 1.227 197 F CB 1.110 40.258 39.000 0.247 0.000 1.194 197 F HN 0.492 nan 8.300 nan 0.000 0.571 198 V N 1.968 122.055 119.914 0.288 0.000 2.656 198 V HA 0.786 4.906 4.120 -0.000 0.000 0.307 198 V C -0.596 175.584 176.094 0.144 0.000 1.051 198 V CA -0.895 61.520 62.300 0.191 0.000 0.893 198 V CB 1.636 33.539 31.823 0.134 0.000 0.999 198 V HN 0.891 nan 8.190 nan 0.000 0.426 199 A N 3.526 126.415 122.820 0.116 0.000 2.371 199 A HA 1.023 5.343 4.320 -0.000 0.000 0.311 199 A C -0.445 177.214 177.584 0.125 0.000 1.068 199 A CA -0.230 51.859 52.037 0.087 0.000 0.744 199 A CB 1.796 20.826 19.000 0.050 0.000 1.239 199 A HN 1.621 nan 8.150 nan 0.000 0.435 200 A N 1.344 124.247 122.820 0.139 0.000 2.488 200 A HA 0.696 5.016 4.320 -0.000 0.000 0.298 200 A C -1.407 176.378 177.584 0.334 0.000 1.044 200 A CA -0.404 51.787 52.037 0.256 0.000 0.693 200 A CB 1.473 20.509 19.000 0.060 0.000 1.272 200 A HN 1.362 nan 8.150 nan 0.000 0.402 201 V N 2.453 122.598 119.914 0.385 0.000 2.588 201 V HA 0.577 4.697 4.120 -0.000 0.000 0.304 201 V C -0.606 175.629 176.094 0.234 0.000 1.042 201 V CA -0.685 61.778 62.300 0.271 0.000 0.877 201 V CB 1.956 33.871 31.823 0.154 0.000 0.996 201 V HN 0.927 nan 8.190 nan 0.000 0.425 202 N N 3.076 121.837 118.700 0.102 0.000 2.240 202 N HA 0.540 5.280 4.740 -0.000 0.000 0.302 202 N C -0.290 175.187 175.510 -0.054 0.000 1.106 202 N CA -0.902 52.070 53.050 -0.131 0.000 0.778 202 N CB 2.165 40.358 38.487 -0.489 0.000 1.431 202 N HN 0.772 nan 8.380 nan 0.000 0.479 203 R N 0.425 120.863 120.500 -0.104 0.000 2.738 203 R HA 0.589 4.929 4.340 -0.000 0.000 0.275 203 R C 0.040 176.321 176.300 -0.032 0.000 1.121 203 R CA -0.634 55.431 56.100 -0.058 0.000 1.207 203 R CB 0.075 30.282 30.300 -0.155 0.000 1.141 203 R HN 0.256 nan 8.270 nan 0.000 0.571 204 V N -3.289 116.640 119.914 0.025 0.000 3.181 204 V HA 0.904 5.024 4.120 -0.000 0.000 0.314 204 V C 0.559 176.693 176.094 0.067 0.000 1.173 204 V CA -0.215 62.111 62.300 0.044 0.000 1.052 204 V CB 0.670 32.527 31.823 0.056 0.000 1.123 204 V HN 1.295 nan 8.190 nan 0.000 0.454 205 G N -0.436 108.398 108.800 0.057 0.000 2.627 205 G HA2 0.089 4.049 3.960 -0.000 0.000 0.214 205 G HA3 0.089 4.049 3.960 -0.000 0.000 0.214 205 G C -0.905 174.101 174.900 0.176 0.000 1.331 205 G CA -0.251 44.913 45.100 0.107 0.000 0.891 205 G HN 1.724 nan 8.290 nan 0.000 0.539 206 V N 1.953 121.959 119.914 0.154 0.000 2.604 206 V HA 0.639 4.759 4.120 -0.000 0.000 0.305 206 V C 0.075 176.215 176.094 0.076 0.000 1.043 206 V CA 0.230 62.612 62.300 0.137 0.000 0.888 206 V CB 1.669 33.536 31.823 0.074 0.000 0.995 206 V HN 1.226 nan 8.190 nan 0.000 0.429 207 D N 2.913 123.352 120.400 0.066 0.000 2.549 207 D HA 0.370 5.010 4.640 -0.000 0.000 0.270 207 D C 1.276 177.177 176.300 -0.665 0.000 1.181 207 D CA -0.028 53.865 54.000 -0.179 0.000 1.070 207 D CB 1.307 42.153 40.800 0.076 0.000 1.154 207 D HN 0.509 nan 8.370 nan 0.000 0.602 208 G N -1.097 106.644 108.800 -1.765 0.000 2.679 208 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.212 208 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.212 208 G C 0.752 175.116 174.900 -0.894 0.000 1.137 208 G CA 0.016 44.033 45.100 -1.805 0.000 0.787 208 G HN 0.439 nan 8.290 nan 0.000 0.534 209 N N 0.374 118.688 118.700 -0.644 0.000 2.251 209 N HA 0.099 4.839 4.740 -0.000 0.000 0.217 209 N C 0.622 176.049 175.510 -0.139 0.000 1.124 209 N CA 0.027 52.948 53.050 -0.215 0.000 0.843 209 N CB 0.399 38.884 38.487 -0.004 0.000 1.024 209 N HN 0.416 nan 8.380 nan 0.000 0.501 210 Q N -0.793 118.893 119.800 -0.190 0.000 2.416 210 Q HA -0.171 4.169 4.340 -0.000 0.000 0.235 210 Q C -0.579 175.376 176.000 -0.076 0.000 0.773 210 Q CA 0.664 56.398 55.803 -0.115 0.000 1.286 210 Q CB -1.670 27.018 28.738 -0.083 0.000 1.556 210 Q HN 0.384 nan 8.270 nan 0.000 0.650 211 L N 0.886 122.062 121.223 -0.079 0.000 2.350 211 L HA 0.459 4.799 4.340 -0.000 0.000 0.275 211 L C 0.338 177.065 176.870 -0.239 0.000 1.099 211 L CA -0.612 54.130 54.840 -0.163 0.000 0.808 211 L CB 0.617 42.554 42.059 -0.205 0.000 1.149 211 L HN 0.124 nan 8.230 nan 0.000 0.442 212 H N 2.018 120.852 119.070 -0.393 0.000 2.472 212 H HA 0.464 5.020 4.556 0.000 0.000 0.338 212 H C -1.637 173.379 175.328 -0.520 0.000 1.133 212 H CA -0.415 55.461 56.048 -0.286 0.000 1.216 212 H CB 1.020 30.703 29.762 -0.132 0.000 1.497 212 H HN 0.314 nan 8.280 nan 0.000 0.500 213 Y N 2.611 122.451 120.300 -0.767 0.000 2.376 213 Y HA 0.462 5.012 4.550 0.000 0.000 0.340 213 Y C 0.493 176.020 175.900 -0.620 0.000 0.965 213 Y CA -0.453 57.354 58.100 -0.488 0.000 1.078 213 Y CB 2.338 40.652 38.460 -0.243 0.000 1.193 213 Y HN 0.845 nan 8.280 nan 0.000 0.452 214 A N 2.020 124.733 122.820 -0.178 0.000 2.267 214 A HA 0.494 4.814 4.320 -0.000 0.000 0.213 214 A C 1.688 179.278 177.584 0.011 0.000 1.192 214 A CA 0.787 52.808 52.037 -0.028 0.000 0.851 214 A CB -0.705 18.349 19.000 0.091 0.000 0.881 214 A HN 1.281 nan 8.150 nan 0.000 0.494 215 G N 0.322 109.110 108.800 -0.020 0.000 3.031 215 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.289 215 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.289 215 G C 0.192 175.104 174.900 0.020 0.000 1.393 215 G CA 0.439 45.538 45.100 -0.002 0.000 1.010 215 G HN 0.778 nan 8.290 nan 0.000 0.579 216 D N 0.559 121.028 120.400 0.115 0.000 2.870 216 D HA -0.142 4.498 4.640 -0.000 0.000 0.228 216 D C 0.646 177.167 176.300 0.370 0.000 1.147 216 D CA 1.424 55.558 54.000 0.223 0.000 0.757 216 D CB -1.664 39.311 40.800 0.291 0.000 1.091 216 D HN 0.830 nan 8.370 nan 0.000 0.429 217 S N -0.213 115.641 115.700 0.257 0.000 2.572 217 S HA 0.565 5.035 4.470 -0.000 0.000 0.279 217 S C 0.598 175.293 174.600 0.159 0.000 1.341 217 S CA 0.283 58.641 58.200 0.263 0.000 1.043 217 S CB 1.890 65.198 63.200 0.181 0.000 0.887 217 S HN 0.586 nan 8.310 nan 0.000 0.516 218 A N 1.820 124.712 122.820 0.120 0.000 2.608 218 A HA 0.649 4.969 4.320 -0.000 0.000 0.292 218 A C -1.442 176.162 177.584 0.034 0.000 1.066 218 A CA -0.652 51.413 52.037 0.046 0.000 0.676 218 A CB 1.097 20.093 19.000 -0.007 0.000 1.277 218 A HN 0.570 nan 8.150 nan 0.000 0.413 219 V N 1.847 121.776 119.914 0.026 0.000 2.384 219 V HA 0.511 4.631 4.120 -0.000 0.000 0.287 219 V C -0.534 175.589 176.094 0.049 0.000 1.020 219 V CA -0.120 62.207 62.300 0.045 0.000 0.850 219 V CB 1.123 32.963 31.823 0.028 0.000 0.987 219 V HN 0.651 nan 8.190 nan 0.000 0.436 220 I N 4.642 125.252 120.570 0.066 0.000 2.433 220 I HA 0.403 4.573 4.170 -0.000 0.000 0.292 220 I C -0.090 176.022 176.117 -0.009 0.000 1.001 220 I CA -0.651 60.641 61.300 -0.014 0.000 1.119 220 I CB 2.037 39.988 38.000 -0.081 0.000 1.289 220 I HN 0.744 nan 8.210 nan 0.000 0.438 221 D N 4.793 125.063 120.400 -0.218 0.000 2.414 221 D HA 0.018 4.658 4.640 -0.000 0.000 0.251 221 D C 0.816 176.631 176.300 -0.808 0.000 1.252 221 D CA -0.285 53.282 54.000 -0.722 0.000 0.999 221 D CB 0.346 40.576 40.800 -0.949 0.000 1.093 221 D HN 0.478 nan 8.370 nan 0.000 0.515 222 F N -2.273 117.235 119.950 -0.738 0.000 2.641 222 F HA 0.160 4.687 4.527 0.000 0.000 0.298 222 F C 1.352 176.844 175.800 -0.513 0.000 1.146 222 F CA 0.099 57.769 58.000 -0.550 0.000 1.464 222 F CB -0.706 37.938 39.000 -0.593 0.000 1.101 222 F HN 0.093 nan 8.300 nan 0.000 0.585 223 L N 0.587 121.422 121.223 -0.647 0.000 2.667 223 L HA 0.414 4.754 4.340 -0.000 0.000 0.232 223 L C 1.683 178.381 176.870 -0.287 0.000 1.138 223 L CA 0.400 55.003 54.840 -0.396 0.000 0.921 223 L CB -0.248 41.577 42.059 -0.390 0.000 1.180 223 L HN 0.443 nan 8.230 nan 0.000 0.487 224 G N -0.239 108.388 108.800 -0.288 0.000 2.153 224 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.252 224 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.252 224 G C 0.193 174.969 174.900 -0.206 0.000 0.994 224 G CA -0.144 44.829 45.100 -0.212 0.000 0.698 224 G HN 0.308 nan 8.290 nan 0.000 0.521 225 Q N 0.584 120.236 119.800 -0.247 0.000 2.278 225 Q HA 0.380 4.720 4.340 -0.000 0.000 0.257 225 Q C -2.276 173.626 176.000 -0.163 0.000 0.928 225 Q CA -1.954 53.733 55.803 -0.195 0.000 0.932 225 Q CB 1.934 30.549 28.738 -0.205 0.000 1.221 225 Q HN 0.269 nan 8.270 nan 0.000 0.434 226 P HA -0.038 nan 4.420 nan 0.000 0.266 226 P C 0.030 177.296 177.300 -0.057 0.000 1.195 226 P CA 0.313 63.367 63.100 -0.076 0.000 0.768 226 P CB 0.942 32.605 31.700 -0.060 0.000 0.838 227 Q N 2.655 122.441 119.800 -0.023 0.000 2.304 227 Q HA 0.107 4.447 4.340 -0.000 0.000 0.204 227 Q C 0.286 176.286 176.000 -0.001 0.000 0.936 227 Q CA 0.628 56.429 55.803 -0.003 0.000 0.878 227 Q CB 0.499 29.261 28.738 0.040 0.000 0.983 227 Q HN 0.415 nan 8.270 nan 0.000 0.516 228 V N -1.657 118.258 119.914 0.003 0.000 2.925 228 V HA 0.687 4.807 4.120 -0.000 0.000 0.311 228 V C -1.416 174.685 176.094 0.011 0.000 1.104 228 V CA -0.905 61.399 62.300 0.006 0.000 0.954 228 V CB 1.861 33.688 31.823 0.007 0.000 1.022 228 V HN 0.222 nan 8.190 nan 0.000 0.427 229 E N 3.263 123.473 120.200 0.017 0.000 2.308 229 E HA 0.753 5.103 4.350 -0.000 0.000 0.275 229 E C -1.448 175.177 176.600 0.042 0.000 0.890 229 E CA -0.848 55.570 56.400 0.030 0.000 0.754 229 E CB 2.457 32.168 29.700 0.018 0.000 1.207 229 E HN 1.024 nan 8.360 nan 0.000 0.426 230 I N 0.751 121.357 120.570 0.061 0.000 2.828 230 I HA 0.732 4.902 4.170 -0.000 0.000 0.302 230 I C -0.937 175.225 176.117 0.076 0.000 1.101 230 I CA -1.016 60.320 61.300 0.061 0.000 1.031 230 I CB 2.105 40.139 38.000 0.057 0.000 1.231 230 I HN 0.600 nan 8.210 nan 0.000 0.427 231 R N 2.367 122.908 120.500 0.069 0.000 2.734 231 R HA 0.546 4.886 4.340 -0.000 0.000 0.271 231 R C -0.090 176.254 176.300 0.074 0.000 1.021 231 R CA -0.412 55.733 56.100 0.075 0.000 0.893 231 R CB 1.530 31.878 30.300 0.081 0.000 1.244 231 R HN 0.809 nan 8.270 nan 0.000 0.464 232 E N -0.535 119.713 120.200 0.080 0.000 4.908 232 E HA -0.228 4.122 4.350 -0.000 0.000 0.164 232 E C -0.715 175.938 176.600 0.089 0.000 1.196 232 E CA 2.421 58.880 56.400 0.097 0.000 2.347 232 E CB -0.742 29.023 29.700 0.109 0.000 1.786 232 E HN 0.700 nan 8.360 nan 0.000 0.456 233 Q N 0.892 120.737 119.800 0.076 0.000 2.226 233 Q HA 0.323 4.663 4.340 -0.000 0.000 0.256 233 Q C -0.317 175.727 176.000 0.075 0.000 0.962 233 Q CA -0.158 55.688 55.803 0.072 0.000 0.887 233 Q CB 1.240 30.014 28.738 0.060 0.000 1.282 233 Q HN 0.430 nan 8.270 nan 0.000 0.449 234 E N 1.498 121.748 120.200 0.082 0.000 2.465 234 E HA -0.014 4.336 4.350 -0.000 0.000 0.260 234 E C -0.895 175.743 176.600 0.063 0.000 0.980 234 E CA 0.360 56.816 56.400 0.093 0.000 0.927 234 E CB 0.490 30.261 29.700 0.119 0.000 0.934 234 E HN 0.384 nan 8.360 nan 0.000 0.459 235 Q N 2.869 122.702 119.800 0.056 0.000 2.403 235 Q HA 0.350 4.690 4.340 -0.000 0.000 0.267 235 Q C -2.230 173.789 176.000 0.032 0.000 0.991 235 Q CA -0.648 55.178 55.803 0.039 0.000 0.906 235 Q CB 2.005 30.770 28.738 0.046 0.000 1.422 235 Q HN 0.344 nan 8.270 nan 0.000 0.400 236 V N 3.300 123.222 119.914 0.015 0.000 2.555 236 V HA 0.893 5.013 4.120 -0.000 0.000 0.302 236 V C -0.933 175.165 176.094 0.006 0.000 1.038 236 V CA -0.750 61.554 62.300 0.008 0.000 0.887 236 V CB 1.791 33.608 31.823 -0.010 0.000 0.991 236 V HN 0.631 nan 8.190 nan 0.000 0.434 237 V N 3.753 123.670 119.914 0.006 0.000 2.888 237 V HA 0.733 4.853 4.120 -0.000 0.000 0.309 237 V C -0.513 175.575 176.094 -0.010 0.000 1.114 237 V CA 0.039 62.340 62.300 0.000 0.000 0.940 237 V CB 2.943 34.771 31.823 0.008 0.000 1.021 237 V HN 0.976 nan 8.190 nan 0.000 0.426 238 T N 4.147 118.691 114.554 -0.017 0.000 2.824 238 T HA 0.640 4.990 4.350 -0.000 0.000 0.282 238 T C -0.595 174.086 174.700 -0.032 0.000 0.993 238 T CA -0.283 61.799 62.100 -0.029 0.000 0.967 238 T CB 1.468 70.317 68.868 -0.031 0.000 0.960 238 T HN 0.880 nan 8.240 nan 0.000 0.441 239 T N 1.525 116.051 114.554 -0.047 0.000 2.883 239 T HA 0.649 4.999 4.350 -0.000 0.000 0.296 239 T C -0.966 173.682 174.700 -0.087 0.000 1.117 239 T CA -0.404 61.665 62.100 -0.052 0.000 1.006 239 T CB 1.673 70.516 68.868 -0.041 0.000 1.191 239 T HN 0.504 nan 8.240 nan 0.000 0.508 240 T N 3.330 117.834 114.554 -0.083 0.000 2.797 240 T HA 0.622 4.972 4.350 -0.000 0.000 0.279 240 T C -0.119 174.484 174.700 -0.162 0.000 0.991 240 T CA -0.551 61.480 62.100 -0.116 0.000 0.979 240 T CB 0.338 69.172 68.868 -0.057 0.000 0.943 240 T HN 0.631 nan 8.240 nan 0.000 0.444 241 I N -0.020 120.361 120.570 -0.314 0.000 2.460 241 I HA 0.719 4.889 4.170 -0.000 0.000 0.298 241 I C 0.201 176.225 176.117 -0.155 0.000 0.989 241 I CA -0.738 60.266 61.300 -0.493 0.000 1.173 241 I CB 1.777 39.017 38.000 -1.268 0.000 1.338 241 I HN 0.466 nan 8.210 nan 0.000 0.456 242 S N 4.158 119.917 115.700 0.099 0.000 2.416 242 S HA 0.518 4.988 4.470 -0.000 0.000 0.287 242 S C 1.101 175.995 174.600 0.490 0.000 1.139 242 S CA -0.029 58.361 58.200 0.318 0.000 1.058 242 S CB 1.058 64.454 63.200 0.326 0.000 0.967 242 S HN 0.873 nan 8.310 nan 0.000 0.495 243 A N 5.581 128.649 122.820 0.413 0.000 1.902 243 A HA 0.061 4.381 4.320 -0.000 0.000 0.217 243 A C 2.353 179.974 177.584 0.062 0.000 1.181 243 A CA 1.817 53.920 52.037 0.110 0.000 0.623 243 A CB -1.255 17.706 19.000 -0.065 0.000 0.818 243 A HN 1.157 nan 8.150 nan 0.000 0.443 244 A N -0.277 122.595 122.820 0.086 0.000 1.933 244 A HA 0.182 4.502 4.320 -0.000 0.000 0.218 244 A C 2.479 180.094 177.584 0.051 0.000 1.175 244 A CA 2.021 54.083 52.037 0.041 0.000 0.628 244 A CB -0.919 18.105 19.000 0.040 0.000 0.814 244 A HN 1.036 nan 8.150 nan 0.000 0.444 245 A N -0.471 122.437 122.820 0.146 0.000 1.898 245 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 245 A C 2.177 179.642 177.584 -0.199 0.000 1.181 245 A CA 1.325 53.447 52.037 0.141 0.000 0.620 245 A CB -0.543 18.716 19.000 0.431 0.000 0.819 245 A HN 0.492 nan 8.150 nan 0.000 0.442 246 L N -0.642 120.530 121.223 -0.085 0.000 2.017 246 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 246 L C 2.919 179.624 176.870 -0.276 0.000 1.073 246 L CA 1.663 56.299 54.840 -0.339 0.000 0.745 246 L CB -0.532 41.605 42.059 0.129 0.000 0.894 246 L HN 0.446 nan 8.230 nan 0.000 0.432 247 A N -0.424 122.310 122.820 -0.145 0.000 1.933 247 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 247 A C 2.042 179.554 177.584 -0.120 0.000 1.175 247 A CA 1.781 53.745 52.037 -0.122 0.000 0.628 247 A CB -0.490 18.453 19.000 -0.094 0.000 0.814 247 A HN 0.526 nan 8.150 nan 0.000 0.444 248 E N -0.334 119.800 120.200 -0.109 0.000 2.077 248 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 248 E C 1.915 178.456 176.600 -0.098 0.000 0.989 248 E CA 1.781 58.134 56.400 -0.078 0.000 0.800 248 E CB -0.565 29.116 29.700 -0.031 0.000 0.746 248 E HN 0.767 nan 8.360 nan 0.000 0.452 249 H N 0.212 119.090 119.070 -0.319 0.000 2.321 249 H HA -0.036 4.520 4.556 -0.000 0.000 0.300 249 H C 1.985 177.219 175.328 -0.158 0.000 1.087 249 H CA 1.702 57.566 56.048 -0.307 0.000 1.319 249 H CB 0.140 29.441 29.762 -0.768 0.000 1.379 249 H HN 0.095 nan 8.280 nan 0.000 0.501 250 R N 0.067 120.410 120.500 -0.261 0.000 2.152 250 R HA -0.052 4.288 4.340 -0.000 0.000 0.232 250 R C 2.525 178.706 176.300 -0.197 0.000 1.117 250 R CA 0.865 56.827 56.100 -0.229 0.000 0.981 250 R CB -0.056 30.166 30.300 -0.130 0.000 0.870 250 R HN 0.304 nan 8.270 nan 0.000 0.451 251 A N 0.903 123.630 122.820 -0.155 0.000 1.898 251 A HA -0.129 4.191 4.320 -0.000 0.000 0.214 251 A C 2.095 179.605 177.584 -0.123 0.000 1.183 251 A CA 1.089 53.053 52.037 -0.122 0.000 0.622 251 A CB -0.278 18.671 19.000 -0.085 0.000 0.824 251 A HN 0.194 nan 8.150 nan 0.000 0.444 252 R N -2.381 118.053 120.500 -0.111 0.000 2.090 252 R HA 0.040 4.380 4.340 -0.000 0.000 0.228 252 R C -0.233 176.048 176.300 -0.032 0.000 1.110 252 R CA 0.975 57.044 56.100 -0.052 0.000 0.973 252 R CB -0.115 30.187 30.300 0.003 0.000 0.869 252 R HN 0.347 nan 8.270 nan 0.000 0.440 253 F N 2.244 122.004 119.950 -0.317 0.000 2.550 253 F HA 0.438 4.965 4.527 0.000 0.000 0.348 253 F C -2.220 173.398 175.800 -0.303 0.000 1.219 253 F CA -2.889 54.928 58.000 -0.304 0.000 1.203 253 F CB 1.776 40.552 39.000 -0.374 0.000 1.436 253 F HN -0.044 nan 8.300 nan 0.000 0.541 254 P HA 0.174 nan 4.420 nan 0.000 0.218 254 P C 0.558 177.609 177.300 -0.414 0.000 1.793 254 P CA 0.205 63.089 63.100 -0.360 0.000 0.941 254 P CB 0.458 31.974 31.700 -0.306 0.000 1.919 255 A N 2.039 124.615 122.820 -0.406 0.000 2.125 255 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 255 A C 1.984 179.435 177.584 -0.222 0.000 1.156 255 A CA 1.133 52.992 52.037 -0.296 0.000 0.671 255 A CB -0.992 17.964 19.000 -0.073 0.000 0.794 255 A HN 0.409 nan 8.150 nan 0.000 0.459 256 M N -1.063 118.376 119.600 -0.267 0.000 2.144 256 M HA -0.138 4.342 4.480 -0.000 0.000 0.260 256 M C 1.604 177.573 176.300 -0.552 0.000 1.067 256 M CA 1.793 56.876 55.300 -0.361 0.000 1.095 256 M CB -0.854 31.475 32.600 -0.451 0.000 1.365 256 M HN 0.257 nan 8.290 nan 0.000 0.406 257 L N 0.120 121.005 121.223 -0.564 0.000 2.395 257 L HA -0.049 4.291 4.340 -0.000 0.000 0.218 257 L C 1.197 177.918 176.870 -0.248 0.000 1.130 257 L CA 0.483 55.021 54.840 -0.504 0.000 0.826 257 L CB -0.498 41.321 42.059 -0.401 0.000 0.941 257 L HN 0.352 nan 8.230 nan 0.000 0.451 258 D N -0.080 120.202 120.400 -0.196 0.000 2.398 258 D HA 0.103 4.743 4.640 -0.000 0.000 0.210 258 D C 1.104 177.376 176.300 -0.047 0.000 1.094 258 D CA 0.178 54.113 54.000 -0.109 0.000 0.839 258 D CB 0.509 41.239 40.800 -0.117 0.000 0.963 258 D HN 0.159 nan 8.370 nan 0.000 0.506 259 G N 0.692 109.473 108.800 -0.032 0.000 2.544 259 G HA2 0.100 4.060 3.960 -0.000 0.000 0.242 259 G HA3 0.100 4.060 3.960 -0.000 0.000 0.242 259 G C -0.035 174.912 174.900 0.079 0.000 1.247 259 G CA -0.303 44.820 45.100 0.039 0.000 0.840 259 G HN -0.095 nan 8.290 nan 0.000 0.578 260 D N 0.348 120.822 120.400 0.124 0.000 2.210 260 D HA 0.271 4.911 4.640 -0.000 0.000 0.249 260 D C 0.273 176.718 176.300 0.241 0.000 1.078 260 D CA 0.060 54.150 54.000 0.150 0.000 0.875 260 D CB 1.578 42.458 40.800 0.134 0.000 1.175 260 D HN 0.184 nan 8.370 nan 0.000 0.440 261 S N 1.333 117.130 115.700 0.161 0.000 2.564 261 S HA 0.466 4.936 4.470 -0.000 0.000 0.278 261 S C -0.068 174.672 174.600 0.232 0.000 1.333 261 S CA -0.356 57.910 58.200 0.109 0.000 1.048 261 S CB 0.128 63.350 63.200 0.038 0.000 0.900 261 S HN 0.436 nan 8.310 nan 0.000 0.505 262 F N -0.999 118.975 119.950 0.039 0.000 2.713 262 F HA 0.762 5.289 4.527 0.000 0.000 0.311 262 F C -1.677 174.151 175.800 0.048 0.000 1.141 262 F CA -1.331 56.697 58.000 0.047 0.000 0.939 262 F CB 0.927 39.962 39.000 0.059 0.000 1.325 262 F HN 0.236 nan 8.300 nan 0.000 0.453 263 V N 3.020 123.053 119.914 0.198 0.000 2.487 263 V HA 0.406 4.526 4.120 -0.000 0.000 0.298 263 V C -0.227 176.024 176.094 0.263 0.000 1.028 263 V CA -0.725 61.637 62.300 0.102 0.000 0.860 263 V CB 1.630 33.494 31.823 0.068 0.000 0.991 263 V HN 0.791 nan 8.190 nan 0.000 0.427 264 L N 3.973 125.351 121.223 0.259 0.000 2.416 264 L HA 0.456 4.796 4.340 -0.000 0.000 0.272 264 L C 1.349 178.330 176.870 0.184 0.000 1.161 264 L CA 0.506 55.521 54.840 0.291 0.000 0.845 264 L CB 0.759 43.017 42.059 0.332 0.000 1.119 264 L HN 0.841 nan 8.230 nan 0.000 0.464 265 G N 0.000 108.899 108.800 0.165 0.000 5.446 265 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 265 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 265 G CA 0.000 45.168 45.100 0.114 0.000 0.502 265 G HN 0.000 nan 8.290 nan 0.000 0.925