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 2oma_1_B DATA FIRST_RESID 2 DATA SEQUENCE ASKPQPIAAA NWKCNGSESL LVPLIETLNA ATFDHDVQCV VAPTFLHIPM DATA SEQUENCE TKARLTNPKF QIAAQNAITR SGAFTGEVSL QILKDYGISW VVLGHSERRL DATA SEQUENCE YYGETNEIVA EKVAQAXAAG FHVIVCVGET NEEREAGRTA AVVLTQLAAV DATA SEQUENCE AQKLSKEAWS RVVIAYEPVW AIGTGKVATP QQAQEVHELL RRWVRSKLGT DATA SEQUENCE DIAAQLRILY GGSVTAKNAR TLYQMRDING FLVGGASLKP EFVEIIEATK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.003 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 S N 0.077 115.781 115.700 0.007 0.000 2.554 3 S HA 0.163 4.633 4.470 -0.001 0.000 0.290 3 S C 0.267 174.880 174.600 0.020 0.000 1.309 3 S CA 0.444 58.650 58.200 0.011 0.000 1.047 3 S CB -0.122 63.088 63.200 0.017 0.000 0.828 3 S HN 0.546 nan 8.310 nan 0.000 0.509 4 K N 4.627 125.040 120.400 0.022 0.000 2.412 4 K HA 0.238 4.557 4.320 -0.001 0.000 0.281 4 K C -1.563 175.076 176.600 0.065 0.000 1.027 4 K CA -1.172 55.135 56.287 0.035 0.000 0.989 4 K CB 0.252 32.769 32.500 0.029 0.000 0.935 4 K HN 0.604 nan 8.250 nan 0.000 0.475 5 P HA -0.041 nan 4.420 nan 0.000 0.293 5 P C -0.923 176.438 177.300 0.102 0.000 1.298 5 P CA -0.541 62.609 63.100 0.084 0.000 0.757 5 P CB 0.448 32.202 31.700 0.090 0.000 1.262 6 Q N 0.929 120.785 119.800 0.094 0.000 2.274 6 Q HA 0.112 4.451 4.340 -0.001 0.000 0.280 6 Q C -1.927 174.123 176.000 0.084 0.000 1.047 6 Q CA -1.380 54.472 55.803 0.081 0.000 0.907 6 Q CB 0.138 28.912 28.738 0.060 0.000 1.171 6 Q HN 0.235 nan 8.270 nan 0.000 0.381 7 P HA 0.160 nan 4.420 nan 0.000 0.274 7 P C -0.725 176.554 177.300 -0.035 0.000 1.237 7 P CA 0.121 63.252 63.100 0.052 0.000 0.793 7 P CB 0.779 32.462 31.700 -0.028 0.000 0.977 8 I N 0.459 121.003 120.570 -0.044 0.000 2.465 8 I HA 0.472 4.641 4.170 -0.001 0.000 0.291 8 I C -0.018 176.035 176.117 -0.106 0.000 1.014 8 I CA -0.983 60.260 61.300 -0.095 0.000 1.093 8 I CB 2.033 40.022 38.000 -0.019 0.000 1.267 8 I HN 0.270 nan 8.210 nan 0.000 0.431 9 A N 5.357 128.077 122.820 -0.166 0.000 2.316 9 A HA 0.833 5.152 4.320 -0.001 0.000 0.324 9 A C -0.204 177.416 177.584 0.060 0.000 1.375 9 A CA -0.449 51.568 52.037 -0.033 0.000 0.882 9 A CB 0.525 19.369 19.000 -0.260 0.000 1.152 9 A HN 0.755 nan 8.150 nan 0.000 0.512 10 A N 2.119 125.036 122.820 0.163 0.000 2.292 10 A HA 0.770 5.089 4.320 -0.001 0.000 0.319 10 A C 0.333 177.964 177.584 0.079 0.000 1.206 10 A CA 0.042 52.123 52.037 0.073 0.000 0.835 10 A CB 0.793 19.805 19.000 0.019 0.000 1.164 10 A HN 1.882 nan 8.150 nan 0.000 0.505 11 A N 2.640 125.360 122.820 -0.167 0.000 2.276 11 A HA 0.566 4.885 4.320 -0.001 0.000 0.316 11 A C -0.094 177.250 177.584 -0.401 0.000 1.229 11 A CA -0.627 51.118 52.037 -0.486 0.000 0.851 11 A CB 0.145 18.596 19.000 -0.914 0.000 1.165 11 A HN 0.761 nan 8.150 nan 0.000 0.513 12 N N 2.898 121.469 118.700 -0.215 0.000 2.500 12 N HA 0.132 4.871 4.740 -0.001 0.000 0.236 12 N C -0.492 175.009 175.510 -0.016 0.000 1.022 12 N CA -0.619 52.343 53.050 -0.146 0.000 0.935 12 N CB 0.219 38.659 38.487 -0.078 0.000 1.147 12 N HN 0.667 nan 8.380 nan 0.000 0.512 13 W N 4.152 125.362 121.300 -0.149 0.000 3.466 13 W HA 0.195 4.854 4.660 -0.002 0.000 0.323 13 W C 1.153 177.595 176.519 -0.128 0.000 1.264 13 W CA -0.733 56.530 57.345 -0.136 0.000 1.750 13 W CB -1.057 28.339 29.460 -0.107 0.000 1.040 13 W HN 0.543 nan 8.180 nan 0.000 0.742 14 K N -0.242 120.170 120.400 0.019 0.000 2.205 14 K HA -0.352 3.967 4.320 -0.001 0.000 0.104 14 K C 0.684 177.252 176.600 -0.053 0.000 1.271 14 K CA 2.045 58.287 56.287 -0.074 0.000 0.588 14 K CB -1.290 31.165 32.500 -0.076 0.000 0.492 14 K HN 0.213 nan 8.250 nan 0.000 1.025 15 C N 2.784 122.053 119.300 -0.052 0.000 3.276 15 C HA 0.443 4.902 4.460 -0.001 0.000 0.226 15 C C -0.477 174.510 174.990 -0.005 0.000 1.502 15 C CA -0.479 58.517 59.018 -0.037 0.000 1.488 15 C CB -1.833 25.861 27.740 -0.076 0.000 2.014 15 C HN 0.526 nan 8.230 nan 0.000 0.492 16 N N 0.423 119.133 118.700 0.017 0.000 3.255 16 N HA 0.869 5.609 4.740 -0.001 0.000 0.359 16 N C 0.067 175.584 175.510 0.011 0.000 1.463 16 N CA 0.473 53.520 53.050 -0.005 0.000 0.695 16 N CB 0.448 38.905 38.487 -0.050 0.000 1.581 16 N HN 0.807 nan 8.380 nan 0.000 0.622 17 G N -0.566 108.173 108.800 -0.101 0.000 2.757 17 G HA2 0.177 4.137 3.960 -0.001 0.000 0.686 17 G HA3 0.177 4.137 3.960 -0.001 0.000 0.686 17 G C -0.693 174.089 174.900 -0.196 0.000 1.452 17 G CA -0.167 44.797 45.100 -0.228 0.000 0.922 17 G HN 1.121 nan 8.290 nan 0.000 0.588 18 S N -0.388 115.104 115.700 -0.346 0.000 2.588 18 S HA 0.677 5.147 4.470 -0.001 0.000 0.269 18 S C 0.731 175.126 174.600 -0.341 0.000 1.157 18 S CA 0.227 58.260 58.200 -0.278 0.000 0.824 18 S CB 1.753 64.897 63.200 -0.094 0.000 1.126 18 S HN 0.886 nan 8.310 nan 0.000 0.464 19 E N 1.607 121.667 120.200 -0.234 0.000 2.065 19 E HA -0.220 4.130 4.350 -0.001 0.000 0.201 19 E C 2.034 178.542 176.600 -0.154 0.000 1.016 19 E CA 2.040 58.336 56.400 -0.173 0.000 0.818 19 E CB -0.615 29.040 29.700 -0.075 0.000 0.749 19 E HN 0.739 nan 8.360 nan 0.000 0.453 20 S N 1.709 117.338 115.700 -0.118 0.000 2.390 20 S HA -0.268 4.201 4.470 -0.001 0.000 0.234 20 S C 2.056 176.575 174.600 -0.135 0.000 1.063 20 S CA 1.619 59.756 58.200 -0.105 0.000 1.108 20 S CB -0.672 62.479 63.200 -0.082 0.000 0.975 20 S HN 0.254 nan 8.310 nan 0.000 0.442 21 L N 0.814 121.932 121.223 -0.176 0.000 2.023 21 L HA 0.058 4.398 4.340 -0.001 0.000 0.205 21 L C 2.372 179.078 176.870 -0.274 0.000 1.073 21 L CA 1.191 55.904 54.840 -0.212 0.000 0.745 21 L CB -0.256 41.663 42.059 -0.234 0.000 0.900 21 L HN 0.305 nan 8.230 nan 0.000 0.435 22 L N -1.221 119.797 121.223 -0.341 0.000 2.141 22 L HA -0.174 4.165 4.340 -0.001 0.000 0.209 22 L C 2.452 179.166 176.870 -0.260 0.000 1.094 22 L CA 0.551 55.145 54.840 -0.411 0.000 0.763 22 L CB -0.556 41.230 42.059 -0.455 0.000 0.908 22 L HN 0.130 nan 8.230 nan 0.000 0.437 23 V N 0.509 120.316 119.914 -0.178 0.000 2.233 23 V HA -0.191 3.929 4.120 -0.001 0.000 0.247 23 V C -0.070 175.965 176.094 -0.098 0.000 1.050 23 V CA 2.193 64.427 62.300 -0.110 0.000 1.010 23 V CB -1.695 30.078 31.823 -0.084 0.000 0.637 23 V HN 0.348 nan 8.190 nan 0.000 0.444 24 P HA -0.131 nan 4.420 nan 0.000 0.216 24 P C 1.906 179.155 177.300 -0.085 0.000 1.153 24 P CA 1.145 64.195 63.100 -0.084 0.000 0.848 24 P CB -0.076 31.573 31.700 -0.085 0.000 0.787 25 L N -0.566 120.576 121.223 -0.134 0.000 1.994 25 L HA -0.148 4.192 4.340 -0.001 0.000 0.208 25 L C 2.281 179.112 176.870 -0.064 0.000 1.071 25 L CA 1.754 56.514 54.840 -0.132 0.000 0.745 25 L CB -1.280 40.600 42.059 -0.297 0.000 0.892 25 L HN -0.169 nan 8.230 nan 0.000 0.431 26 I N -0.301 120.222 120.570 -0.078 0.000 2.118 26 I HA -0.369 3.801 4.170 -0.001 0.000 0.241 26 I C 2.426 178.519 176.117 -0.039 0.000 1.070 26 I CA 1.838 63.127 61.300 -0.018 0.000 1.327 26 I CB -0.558 37.444 38.000 0.004 0.000 1.034 26 I HN 0.369 nan 8.210 nan 0.000 0.405 27 E N 0.175 120.350 120.200 -0.042 0.000 2.086 27 E HA -0.248 4.101 4.350 -0.001 0.000 0.200 27 E C 2.169 178.751 176.600 -0.029 0.000 1.012 27 E CA 2.078 58.456 56.400 -0.037 0.000 0.812 27 E CB -0.369 29.309 29.700 -0.037 0.000 0.743 27 E HN 0.513 nan 8.360 nan 0.000 0.453 28 T N 1.654 116.199 114.554 -0.015 0.000 2.684 28 T HA -0.145 4.204 4.350 -0.001 0.000 0.267 28 T C 1.984 176.702 174.700 0.030 0.000 1.036 28 T CA 1.034 63.140 62.100 0.011 0.000 1.148 28 T CB -0.230 68.656 68.868 0.031 0.000 0.863 28 T HN 0.096 nan 8.240 nan 0.000 0.436 29 L N 0.799 122.049 121.223 0.045 0.000 2.093 29 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 29 L C 2.389 179.234 176.870 -0.041 0.000 1.085 29 L CA 1.302 56.172 54.840 0.051 0.000 0.755 29 L CB -0.702 41.314 42.059 -0.073 0.000 0.904 29 L HN 0.354 nan 8.230 nan 0.000 0.435 30 N N 0.002 118.654 118.700 -0.080 0.000 2.223 30 N HA -0.132 4.607 4.740 -0.001 0.000 0.185 30 N C 1.784 177.257 175.510 -0.063 0.000 1.016 30 N CA 0.911 53.916 53.050 -0.073 0.000 0.863 30 N CB -0.077 38.373 38.487 -0.061 0.000 0.983 30 N HN 0.312 nan 8.380 nan 0.000 0.429 31 A N 0.648 123.432 122.820 -0.060 0.000 2.123 31 A HA 0.343 4.662 4.320 -0.001 0.000 0.214 31 A C 0.947 178.461 177.584 -0.117 0.000 1.152 31 A CA 0.103 52.099 52.037 -0.069 0.000 0.728 31 A CB 0.027 18.998 19.000 -0.048 0.000 0.814 31 A HN 0.268 nan 8.150 nan 0.000 0.464 32 A N 0.161 122.884 122.820 -0.162 0.000 2.363 32 A HA 0.555 4.874 4.320 -0.001 0.000 0.270 32 A C 0.137 177.389 177.584 -0.553 0.000 1.121 32 A CA 0.005 51.831 52.037 -0.352 0.000 0.800 32 A CB 0.053 18.838 19.000 -0.359 0.000 1.052 32 A HN 0.235 nan 8.150 nan 0.000 0.493 33 T N 2.090 116.286 114.554 -0.597 0.000 2.797 33 T HA 0.600 4.950 4.350 -0.001 0.000 0.279 33 T C -1.018 173.294 174.700 -0.646 0.000 0.991 33 T CA 0.011 61.798 62.100 -0.522 0.000 0.979 33 T CB 0.474 69.207 68.868 -0.225 0.000 0.943 33 T HN 0.315 nan 8.240 nan 0.000 0.444 34 F N 1.794 121.749 119.950 0.008 0.000 2.427 34 F HA 0.363 4.890 4.527 -0.001 0.000 0.348 34 F C 1.027 176.814 175.800 -0.021 0.000 1.125 34 F CA -1.524 56.469 58.000 -0.011 0.000 0.989 34 F CB 1.279 40.207 39.000 -0.120 0.000 1.165 34 F HN 0.546 nan 8.300 nan 0.000 0.442 35 D N 0.353 120.875 120.400 0.203 0.000 2.355 35 D HA -0.068 4.572 4.640 -0.001 0.000 0.218 35 D C 0.741 177.131 176.300 0.149 0.000 1.004 35 D CA 0.720 54.799 54.000 0.131 0.000 0.880 35 D CB 0.071 40.939 40.800 0.114 0.000 0.911 35 D HN 0.539 nan 8.370 nan 0.000 0.528 36 H N -0.041 119.071 119.070 0.071 0.000 2.544 36 H HA 0.324 4.880 4.556 -0.001 0.000 0.342 36 H C -0.703 174.633 175.328 0.014 0.000 1.185 36 H CA -0.616 55.450 56.048 0.030 0.000 1.264 36 H CB 1.198 30.963 29.762 0.005 0.000 1.607 36 H HN -0.325 nan 8.280 nan 0.000 0.550 37 D N 1.334 121.742 120.400 0.013 0.000 2.346 37 D HA 0.223 4.863 4.640 -0.001 0.000 0.267 37 D C -0.951 175.269 176.300 -0.134 0.000 1.320 37 D CA 0.176 54.142 54.000 -0.058 0.000 0.951 37 D CB -0.231 40.585 40.800 0.026 0.000 1.079 37 D HN 0.391 nan 8.370 nan 0.000 0.509 38 V N 3.858 123.587 119.914 -0.308 0.000 2.808 38 V HA 0.357 4.477 4.120 -0.001 0.000 0.308 38 V C -1.409 174.501 176.094 -0.306 0.000 1.099 38 V CA -0.822 61.281 62.300 -0.329 0.000 0.920 38 V CB 2.155 33.645 31.823 -0.555 0.000 1.014 38 V HN 0.471 nan 8.190 nan 0.000 0.425 39 Q N 5.207 124.847 119.800 -0.267 0.000 2.360 39 Q HA 0.486 4.825 4.340 -0.001 0.000 0.254 39 Q C -0.826 174.887 176.000 -0.478 0.000 0.975 39 Q CA -0.073 55.529 55.803 -0.335 0.000 0.912 39 Q CB 0.783 29.369 28.738 -0.255 0.000 1.212 39 Q HN 0.892 nan 8.270 nan 0.000 0.452 40 C N 3.282 122.177 119.300 -0.675 0.000 2.463 40 C HA 0.746 5.206 4.460 -0.001 0.000 0.380 40 C C -0.335 174.165 174.990 -0.816 0.000 1.264 40 C CA -0.739 57.713 59.018 -0.943 0.000 2.161 40 C CB 0.393 27.017 27.740 -1.861 0.000 2.515 40 C HN 0.661 nan 8.230 nan 0.000 0.565 41 V N 3.611 123.189 119.914 -0.560 0.000 2.623 41 V HA 0.528 4.647 4.120 -0.001 0.000 0.304 41 V C -0.353 175.608 176.094 -0.222 0.000 1.054 41 V CA -0.444 61.598 62.300 -0.430 0.000 0.882 41 V CB 1.729 33.243 31.823 -0.514 0.000 1.002 41 V HN 0.780 nan 8.190 nan 0.000 0.424 42 V N 1.712 121.513 119.914 -0.189 0.000 2.459 42 V HA 0.964 5.084 4.120 -0.001 0.000 0.295 42 V C 0.271 176.071 176.094 -0.490 0.000 1.029 42 V CA -0.656 61.346 62.300 -0.497 0.000 0.874 42 V CB 1.548 32.922 31.823 -0.749 0.000 0.985 42 V HN 1.074 nan 8.190 nan 0.000 0.438 43 A N 6.353 128.833 122.820 -0.567 0.000 2.690 43 A HA 0.851 5.171 4.320 -0.001 0.000 0.342 43 A C -2.568 174.844 177.584 -0.287 0.000 1.410 43 A CA -1.654 50.184 52.037 -0.332 0.000 0.958 43 A CB 0.105 18.976 19.000 -0.215 0.000 1.153 43 A HN 0.751 nan 8.150 nan 0.000 0.497 44 P HA 0.309 nan 4.420 nan 0.000 0.278 44 P C 0.649 177.948 177.300 -0.001 0.000 1.258 44 P CA -0.198 62.989 63.100 0.145 0.000 0.811 44 P CB 0.572 32.456 31.700 0.308 0.000 1.063 45 T N -1.380 113.193 114.554 0.032 0.000 2.908 45 T HA -0.013 4.336 4.350 -0.001 0.000 0.325 45 T C 0.964 175.572 174.700 -0.154 0.000 1.092 45 T CA 0.136 62.125 62.100 -0.185 0.000 1.125 45 T CB -0.401 68.363 68.868 -0.174 0.000 1.016 45 T HN 0.081 nan 8.240 nan 0.000 0.550 46 F N 0.713 120.607 119.950 -0.094 0.000 2.111 46 F HA -0.093 4.433 4.527 -0.001 0.000 0.300 46 F C 2.354 178.068 175.800 -0.142 0.000 1.088 46 F CA 0.994 58.927 58.000 -0.112 0.000 1.243 46 F CB -0.955 37.973 39.000 -0.119 0.000 0.996 46 F HN 0.479 nan 8.300 nan 0.000 0.483 47 L N -1.033 120.180 121.223 -0.017 0.000 2.131 47 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 47 L C 1.779 178.606 176.870 -0.073 0.000 1.092 47 L CA 1.674 56.436 54.840 -0.131 0.000 0.759 47 L CB -0.455 41.411 42.059 -0.320 0.000 0.903 47 L HN 0.303 nan 8.230 nan 0.000 0.435 48 H N -1.787 117.318 119.070 0.058 0.000 2.551 48 H HA 0.105 4.662 4.556 0.000 0.000 0.271 48 H C 2.077 177.464 175.328 0.098 0.000 0.984 48 H CA -0.274 55.818 56.048 0.073 0.000 1.164 48 H CB 0.641 30.457 29.762 0.089 0.000 1.437 48 H HN 0.276 nan 8.280 nan 0.000 0.550 49 I N 1.217 121.884 120.570 0.161 0.000 2.252 49 I HA -0.134 4.036 4.170 -0.001 0.000 0.245 49 I C -0.716 175.497 176.117 0.161 0.000 1.102 49 I CA 0.732 62.112 61.300 0.133 0.000 1.385 49 I CB -0.758 37.285 38.000 0.072 0.000 1.064 49 I HN 0.195 nan 8.210 nan 0.000 0.414 50 P HA -0.228 nan 4.420 nan 0.000 0.215 50 P C 1.906 179.330 177.300 0.208 0.000 1.157 50 P CA 1.727 64.965 63.100 0.231 0.000 0.874 50 P CB -0.190 31.597 31.700 0.146 0.000 0.790 51 M N -2.487 117.210 119.600 0.162 0.000 2.296 51 M HA -0.056 4.423 4.480 -0.001 0.000 0.265 51 M C 1.386 177.761 176.300 0.125 0.000 1.064 51 M CA 2.087 57.461 55.300 0.124 0.000 1.109 51 M CB -1.377 31.280 32.600 0.094 0.000 1.396 51 M HN -0.218 nan 8.290 nan 0.000 0.430 52 T N 1.257 115.910 114.554 0.165 0.000 2.770 52 T HA -0.096 4.253 4.350 -0.001 0.000 0.263 52 T C 1.804 176.586 174.700 0.137 0.000 1.039 52 T CA 1.829 64.032 62.100 0.171 0.000 1.142 52 T CB -0.168 68.837 68.868 0.227 0.000 0.868 52 T HN 0.477 nan 8.240 nan 0.000 0.435 53 K N 1.053 121.552 120.400 0.166 0.000 2.057 53 K HA 0.010 4.330 4.320 -0.001 0.000 0.207 53 K C 2.396 179.057 176.600 0.101 0.000 1.049 53 K CA 1.145 57.523 56.287 0.151 0.000 0.931 53 K CB -0.269 32.367 32.500 0.227 0.000 0.714 53 K HN 0.271 nan 8.250 nan 0.000 0.440 54 A N 0.683 123.565 122.820 0.104 0.000 2.015 54 A HA -0.086 4.233 4.320 -0.001 0.000 0.219 54 A C 1.904 179.516 177.584 0.046 0.000 1.163 54 A CA 1.204 53.282 52.037 0.068 0.000 0.646 54 A CB -0.162 18.883 19.000 0.075 0.000 0.806 54 A HN 0.279 nan 8.150 nan 0.000 0.448 55 R N -2.219 118.310 120.500 0.050 0.000 2.257 55 R HA 0.252 4.591 4.340 -0.001 0.000 0.195 55 R C -0.182 176.126 176.300 0.013 0.000 0.921 55 R CA -0.364 55.753 56.100 0.028 0.000 1.069 55 R CB -0.026 30.290 30.300 0.027 0.000 1.115 55 R HN 0.396 nan 8.270 nan 0.000 0.571 56 L N 1.996 123.231 121.223 0.020 0.000 2.410 56 L HA 0.046 4.385 4.340 -0.001 0.000 0.273 56 L C 0.889 177.750 176.870 -0.014 0.000 1.144 56 L CA 1.016 55.845 54.840 -0.019 0.000 0.863 56 L CB 1.338 43.385 42.059 -0.020 0.000 1.140 56 L HN 0.183 nan 8.230 nan 0.000 0.463 57 T N -0.067 114.466 114.554 -0.035 0.000 2.954 57 T HA 0.132 4.482 4.350 -0.001 0.000 0.252 57 T C 0.844 175.555 174.700 0.017 0.000 0.983 57 T CA -0.311 61.787 62.100 -0.004 0.000 0.941 57 T CB -0.363 68.501 68.868 -0.005 0.000 1.141 57 T HN 0.520 nan 8.240 nan 0.000 0.500 58 N N 4.182 122.879 118.700 -0.005 0.000 2.315 58 N HA 0.011 4.751 4.740 -0.001 0.000 0.270 58 N C -1.327 174.312 175.510 0.215 0.000 1.329 58 N CA -0.625 52.489 53.050 0.107 0.000 0.860 58 N CB 1.381 39.960 38.487 0.153 0.000 1.095 58 N HN 0.226 nan 8.380 nan 0.000 0.487 59 P HA -0.067 nan 4.420 nan 0.000 0.230 59 P C 0.437 177.810 177.300 0.122 0.000 1.158 59 P CA 0.793 63.963 63.100 0.116 0.000 0.769 59 P CB 0.402 32.144 31.700 0.069 0.000 0.807 60 K N -0.771 119.738 120.400 0.181 0.000 2.486 60 K HA 0.112 4.431 4.320 -0.001 0.000 0.194 60 K C 0.531 177.080 176.600 -0.085 0.000 1.033 60 K CA 0.099 56.400 56.287 0.024 0.000 1.004 60 K CB -0.381 32.095 32.500 -0.040 0.000 0.798 60 K HN 0.248 nan 8.250 nan 0.000 0.495 61 F N 1.435 121.354 119.950 -0.052 0.000 2.399 61 F HA 0.246 4.772 4.527 -0.001 0.000 0.334 61 F C 0.857 176.569 175.800 -0.146 0.000 1.097 61 F CA -0.420 57.519 58.000 -0.102 0.000 1.076 61 F CB 1.148 40.129 39.000 -0.031 0.000 1.162 61 F HN -0.223 nan 8.300 nan 0.000 0.495 62 Q N 2.927 122.661 119.800 -0.109 0.000 2.387 62 Q HA 0.551 4.890 4.340 -0.001 0.000 0.273 62 Q C -0.842 175.088 176.000 -0.117 0.000 1.089 62 Q CA -0.803 54.894 55.803 -0.177 0.000 0.824 62 Q CB 3.152 31.554 28.738 -0.560 0.000 1.367 62 Q HN 0.572 nan 8.270 nan 0.000 0.443 63 I N 1.110 121.673 120.570 -0.011 0.000 2.336 63 I HA 0.525 4.695 4.170 -0.001 0.000 0.292 63 I C 0.043 176.212 176.117 0.086 0.000 0.991 63 I CA -0.625 60.685 61.300 0.017 0.000 1.227 63 I CB 1.585 39.632 38.000 0.078 0.000 1.366 63 I HN 0.471 nan 8.210 nan 0.000 0.466 64 A N 4.731 127.573 122.820 0.037 0.000 2.299 64 A HA 0.914 5.233 4.320 -0.001 0.000 0.332 64 A C -0.262 177.369 177.584 0.079 0.000 1.131 64 A CA -0.605 51.519 52.037 0.146 0.000 0.844 64 A CB 1.301 20.387 19.000 0.143 0.000 1.251 64 A HN 0.788 nan 8.150 nan 0.000 0.486 65 A N -0.340 122.547 122.820 0.112 0.000 2.295 65 A HA 0.536 4.856 4.320 -0.001 0.000 0.318 65 A C 0.449 177.984 177.584 -0.082 0.000 1.134 65 A CA -0.432 51.623 52.037 0.029 0.000 0.827 65 A CB 0.506 19.611 19.000 0.175 0.000 1.136 65 A HN 0.866 nan 8.150 nan 0.000 0.493 66 Q N -0.217 119.423 119.800 -0.266 0.000 2.432 66 Q HA 0.057 4.397 4.340 -0.001 0.000 0.205 66 Q C -0.028 175.867 176.000 -0.175 0.000 0.945 66 Q CA 0.630 56.283 55.803 -0.250 0.000 0.924 66 Q CB 0.165 28.684 28.738 -0.364 0.000 1.016 66 Q HN 0.753 nan 8.270 nan 0.000 0.503 67 N N -1.300 117.330 118.700 -0.116 0.000 3.355 67 N HA 0.558 5.298 4.740 -0.001 0.000 0.238 67 N C -2.209 173.393 175.510 0.153 0.000 1.466 67 N CA -0.027 53.028 53.050 0.008 0.000 0.882 67 N CB 1.143 39.630 38.487 0.001 0.000 1.406 67 N HN -0.035 nan 8.380 nan 0.000 0.500 68 A N 0.094 122.952 122.820 0.063 0.000 2.583 68 A HA 0.600 4.919 4.320 -0.001 0.000 0.292 68 A C -1.387 176.158 177.584 -0.065 0.000 1.045 68 A CA -0.593 51.449 52.037 0.008 0.000 0.672 68 A CB 0.207 19.144 19.000 -0.104 0.000 1.283 68 A HN 0.814 nan 8.150 nan 0.000 0.419 69 I N -1.201 119.311 120.570 -0.097 0.000 2.676 69 I HA 0.696 4.865 4.170 -0.001 0.000 0.309 69 I C 1.296 177.341 176.117 -0.120 0.000 0.990 69 I CA -0.034 61.182 61.300 -0.141 0.000 1.168 69 I CB 1.807 39.673 38.000 -0.222 0.000 1.343 69 I HN 0.772 nan 8.210 nan 0.000 0.482 70 T N 0.444 114.919 114.554 -0.133 0.000 2.904 70 T HA 0.024 4.373 4.350 -0.001 0.000 0.267 70 T C 0.782 175.469 174.700 -0.022 0.000 1.059 70 T CA 0.524 62.577 62.100 -0.078 0.000 1.137 70 T CB -0.278 68.544 68.868 -0.077 0.000 0.879 70 T HN 0.843 nan 8.240 nan 0.000 0.467 71 R N 0.407 120.905 120.500 -0.003 0.000 2.744 71 R HA 0.716 5.055 4.340 -0.001 0.000 0.279 71 R C -1.008 175.441 176.300 0.248 0.000 0.977 71 R CA -0.784 55.386 56.100 0.117 0.000 0.906 71 R CB 1.496 31.887 30.300 0.151 0.000 1.197 71 R HN -0.054 nan 8.270 nan 0.000 0.463 72 S N 0.223 116.033 115.700 0.183 0.000 2.596 72 S HA 0.656 5.125 4.470 -0.001 0.000 0.260 72 S C 0.639 175.308 174.600 0.115 0.000 1.336 72 S CA 0.659 58.953 58.200 0.157 0.000 0.993 72 S CB 0.977 64.215 63.200 0.062 0.000 0.923 72 S HN 1.016 nan 8.310 nan 0.000 0.567 73 G N -0.013 108.738 108.800 -0.081 0.000 2.301 73 G HA2 0.223 4.182 3.960 -0.001 0.000 0.194 73 G HA3 0.223 4.182 3.960 -0.001 0.000 0.194 73 G C -0.386 174.113 174.900 -0.668 0.000 1.266 73 G CA -0.326 44.575 45.100 -0.332 0.000 1.210 73 G HN 1.274 nan 8.290 nan 0.000 0.524 74 A N 0.036 122.254 122.820 -1.003 0.000 3.026 74 A HA 0.633 4.952 4.320 -0.001 0.000 0.272 74 A C -0.444 176.597 177.584 -0.905 0.000 1.782 74 A CA 0.362 51.940 52.037 -0.765 0.000 1.451 74 A CB -1.345 17.381 19.000 -0.457 0.000 1.081 74 A HN 1.251 nan 8.150 nan 0.000 0.611 75 F N -0.066 119.866 119.950 -0.031 0.000 2.708 75 F HA 0.190 4.716 4.527 -0.001 0.000 0.344 75 F C 0.569 176.342 175.800 -0.045 0.000 1.447 75 F CA -1.032 56.947 58.000 -0.035 0.000 1.140 75 F CB -0.297 38.680 39.000 -0.039 0.000 1.657 75 F HN 0.099 nan 8.300 nan 0.000 0.598 76 T N 1.202 115.797 114.554 0.068 0.000 2.819 76 T HA 0.308 4.657 4.350 -0.001 0.000 0.282 76 T C 1.275 175.991 174.700 0.026 0.000 1.013 76 T CA 1.883 63.998 62.100 0.024 0.000 1.159 76 T CB 0.323 69.198 68.868 0.010 0.000 1.007 76 T HN 1.063 nan 8.240 nan 0.000 0.514 77 G N 2.799 111.595 108.800 -0.006 0.000 2.225 77 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.254 77 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.254 77 G C 0.020 174.887 174.900 -0.055 0.000 0.988 77 G CA -0.163 44.922 45.100 -0.025 0.000 0.625 77 G HN 0.650 nan 8.290 nan 0.000 0.527 78 E N -0.309 119.862 120.200 -0.047 0.000 2.232 78 E HA 0.659 5.009 4.350 -0.001 0.000 0.265 78 E C -0.309 176.163 176.600 -0.213 0.000 1.001 78 E CA -0.627 55.715 56.400 -0.098 0.000 0.870 78 E CB 2.336 32.022 29.700 -0.024 0.000 1.175 78 E HN 0.234 nan 8.360 nan 0.000 0.407 79 V N 1.482 121.176 119.914 -0.366 0.000 2.487 79 V HA 0.212 4.332 4.120 -0.001 0.000 0.298 79 V C 0.244 176.195 176.094 -0.238 0.000 1.028 79 V CA -0.736 61.286 62.300 -0.463 0.000 0.860 79 V CB 1.624 32.767 31.823 -1.134 0.000 0.991 79 V HN 0.761 nan 8.190 nan 0.000 0.427 80 S N 4.658 120.289 115.700 -0.115 0.000 2.652 80 S HA 0.521 4.990 4.470 -0.001 0.000 0.270 80 S C 1.075 175.660 174.600 -0.025 0.000 1.243 80 S CA -0.665 57.510 58.200 -0.042 0.000 0.999 80 S CB 1.022 64.241 63.200 0.031 0.000 0.973 80 S HN 0.502 nan 8.310 nan 0.000 0.544 81 L N 0.394 121.604 121.223 -0.022 0.000 2.042 81 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 81 L C 3.061 180.088 176.870 0.262 0.000 1.076 81 L CA 1.856 56.711 54.840 0.025 0.000 0.749 81 L CB -0.692 41.362 42.059 -0.009 0.000 0.893 81 L HN 0.825 nan 8.230 nan 0.000 0.432 82 Q N 0.602 120.505 119.800 0.171 0.000 2.084 82 Q HA -0.198 4.142 4.340 -0.001 0.000 0.202 82 Q C 2.086 178.173 176.000 0.146 0.000 0.978 82 Q CA 1.800 57.697 55.803 0.158 0.000 0.844 82 Q CB -0.218 28.579 28.738 0.099 0.000 0.898 82 Q HN 0.481 nan 8.270 nan 0.000 0.426 83 I N -0.240 120.394 120.570 0.107 0.000 2.226 83 I HA -0.275 3.895 4.170 -0.001 0.000 0.245 83 I C 2.060 178.267 176.117 0.150 0.000 1.100 83 I CA 0.836 62.190 61.300 0.089 0.000 1.374 83 I CB -0.215 37.793 38.000 0.014 0.000 1.057 83 I HN 0.268 nan 8.210 nan 0.000 0.413 84 L N 0.613 121.947 121.223 0.185 0.000 2.017 84 L HA -0.261 4.079 4.340 -0.001 0.000 0.208 84 L C 2.646 179.740 176.870 0.372 0.000 1.073 84 L CA 1.600 56.617 54.840 0.294 0.000 0.745 84 L CB -0.572 41.687 42.059 0.333 0.000 0.894 84 L HN 0.226 nan 8.230 nan 0.000 0.432 85 K N 0.279 120.907 120.400 0.380 0.000 2.147 85 K HA -0.266 4.053 4.320 -0.001 0.000 0.205 85 K C 1.695 178.343 176.600 0.081 0.000 1.049 85 K CA 2.019 58.374 56.287 0.112 0.000 0.936 85 K CB -0.072 32.428 32.500 0.001 0.000 0.722 85 K HN 0.317 nan 8.250 nan 0.000 0.446 86 D N -0.669 119.806 120.400 0.126 0.000 2.117 86 D HA -0.229 4.411 4.640 -0.001 0.000 0.198 86 D C 1.771 178.133 176.300 0.103 0.000 0.982 86 D CA 0.915 54.971 54.000 0.093 0.000 0.828 86 D CB -0.162 40.699 40.800 0.102 0.000 0.967 86 D HN 0.310 nan 8.370 nan 0.000 0.464 87 Y N 0.113 120.448 120.300 0.058 0.000 2.483 87 Y HA 0.061 4.611 4.550 -0.000 0.000 0.291 87 Y C 1.575 177.512 175.900 0.063 0.000 1.143 87 Y CA 1.538 59.676 58.100 0.063 0.000 1.289 87 Y CB 0.103 38.614 38.460 0.084 0.000 0.983 87 Y HN 0.196 nan 8.280 nan 0.000 0.556 88 G N 0.168 109.026 108.800 0.097 0.000 2.140 88 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.211 88 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.211 88 G C -0.298 174.689 174.900 0.145 0.000 1.013 88 G CA 0.017 45.148 45.100 0.051 0.000 0.705 88 G HN 0.144 nan 8.290 nan 0.000 0.508 89 I N 2.183 122.896 120.570 0.239 0.000 2.304 89 I HA 0.377 4.546 4.170 -0.001 0.000 0.291 89 I C 1.291 177.577 176.117 0.282 0.000 1.018 89 I CA 0.427 61.919 61.300 0.321 0.000 1.260 89 I CB 1.083 39.329 38.000 0.410 0.000 1.390 89 I HN 0.356 nan 8.210 nan 0.000 0.475 90 S N 3.769 119.630 115.700 0.268 0.000 2.593 90 S HA 0.247 4.716 4.470 -0.001 0.000 0.236 90 S C -0.575 174.283 174.600 0.430 0.000 0.991 90 S CA -0.529 57.724 58.200 0.089 0.000 0.963 90 S CB 0.006 63.203 63.200 -0.005 0.000 0.865 90 S HN 0.527 nan 8.310 nan 0.000 0.488 91 W N 0.109 121.656 121.300 0.413 0.000 2.936 91 W HA 0.752 5.411 4.660 -0.002 0.000 0.338 91 W C -0.953 175.716 176.519 0.249 0.000 1.121 91 W CA -0.823 56.722 57.345 0.334 0.000 1.209 91 W CB 1.972 31.523 29.460 0.151 0.000 1.420 91 W HN -0.031 nan 8.180 nan 0.000 0.516 92 V N 3.028 123.128 119.914 0.310 0.000 2.891 92 V HA 0.588 4.707 4.120 -0.001 0.000 0.304 92 V C -1.511 174.630 176.094 0.078 0.000 1.171 92 V CA -0.961 61.380 62.300 0.070 0.000 0.943 92 V CB 2.133 33.807 31.823 -0.247 0.000 1.037 92 V HN 0.271 nan 8.190 nan 0.000 0.427 93 V N 7.390 127.332 119.914 0.047 0.000 2.498 93 V HA 0.536 4.656 4.120 -0.001 0.000 0.279 93 V C -0.099 176.000 176.094 0.008 0.000 1.048 93 V CA -0.229 62.097 62.300 0.044 0.000 0.967 93 V CB 1.234 33.082 31.823 0.041 0.000 0.988 93 V HN 0.672 nan 8.190 nan 0.000 0.473 94 L N 3.432 124.663 121.223 0.013 0.000 2.408 94 L HA 0.748 5.087 4.340 -0.001 0.000 0.268 94 L C 0.836 177.717 176.870 0.019 0.000 0.986 94 L CA -0.208 54.630 54.840 -0.003 0.000 0.820 94 L CB 2.063 44.093 42.059 -0.048 0.000 1.303 94 L HN 0.841 nan 8.230 nan 0.000 0.411 95 G N 0.296 109.116 108.800 0.034 0.000 2.141 95 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.242 95 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.242 95 G C 0.301 175.231 174.900 0.049 0.000 0.982 95 G CA -0.053 45.066 45.100 0.032 0.000 0.662 95 G HN 0.780 nan 8.290 nan 0.000 0.527 96 H N 1.586 120.660 119.070 0.007 0.000 3.115 96 H HA 0.172 4.728 4.556 -0.001 0.000 0.324 96 H C 2.134 177.483 175.328 0.035 0.000 1.007 96 H CA 1.311 57.364 56.048 0.010 0.000 1.385 96 H CB 0.841 30.606 29.762 0.004 0.000 1.351 96 H HN 0.446 nan 8.280 nan 0.000 0.592 97 S N 3.309 118.784 115.700 -0.375 0.000 2.392 97 S HA -0.238 4.232 4.470 -0.001 0.000 0.232 97 S C 1.578 176.279 174.600 0.168 0.000 1.041 97 S CA 1.684 59.825 58.200 -0.099 0.000 1.026 97 S CB -0.195 62.898 63.200 -0.179 0.000 0.845 97 S HN 0.786 nan 8.310 nan 0.000 0.465 98 E N 1.110 121.569 120.200 0.431 0.000 2.153 98 E HA -0.095 4.255 4.350 -0.001 0.000 0.194 98 E C 2.531 179.408 176.600 0.462 0.000 0.988 98 E CA 1.042 57.720 56.400 0.462 0.000 0.811 98 E CB -0.118 29.776 29.700 0.324 0.000 0.746 98 E HN 0.566 nan 8.360 nan 0.000 0.466 99 R N 0.406 121.147 120.500 0.402 0.000 2.073 99 R HA 0.010 4.349 4.340 -0.001 0.000 0.229 99 R C 2.336 178.775 176.300 0.232 0.000 1.120 99 R CA 0.742 57.059 56.100 0.362 0.000 0.967 99 R CB -0.168 30.273 30.300 0.235 0.000 0.862 99 R HN 0.102 nan 8.270 nan 0.000 0.436 100 R N 0.604 121.192 120.500 0.146 0.000 2.081 100 R HA -0.047 4.293 4.340 -0.001 0.000 0.235 100 R C 2.311 178.622 176.300 0.019 0.000 1.131 100 R CA 1.175 57.314 56.100 0.065 0.000 0.960 100 R CB -0.255 30.061 30.300 0.028 0.000 0.856 100 R HN 0.185 nan 8.270 nan 0.000 0.436 101 L N -1.413 119.811 121.223 0.003 0.000 2.162 101 L HA -0.035 4.305 4.340 -0.001 0.000 0.205 101 L C 1.604 178.223 176.870 -0.420 0.000 1.086 101 L CA 1.020 55.737 54.840 -0.205 0.000 0.778 101 L CB -0.074 41.822 42.059 -0.270 0.000 0.928 101 L HN 0.168 nan 8.230 nan 0.000 0.446 102 Y N -2.944 117.236 120.300 -0.200 0.000 2.524 102 Y HA 0.045 4.593 4.550 -0.002 0.000 0.270 102 Y C 1.119 176.690 175.900 -0.550 0.000 1.094 102 Y CA 0.156 57.969 58.100 -0.478 0.000 1.276 102 Y CB 0.320 38.299 38.460 -0.802 0.000 1.130 102 Y HN -0.007 nan 8.280 nan 0.000 0.536 103 Y N -0.576 119.809 120.300 0.142 0.000 2.636 103 Y HA 0.436 4.985 4.550 -0.002 0.000 0.260 103 Y C 1.484 177.408 175.900 0.039 0.000 1.177 103 Y CA -0.538 57.614 58.100 0.086 0.000 1.209 103 Y CB 0.651 39.163 38.460 0.085 0.000 1.166 103 Y HN 0.120 nan 8.280 nan 0.000 0.531 104 G N 0.742 109.600 108.800 0.095 0.000 2.198 104 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.260 104 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.260 104 G C -0.110 174.820 174.900 0.049 0.000 1.025 104 G CA -0.076 45.055 45.100 0.050 0.000 0.769 104 G HN 0.444 nan 8.290 nan 0.000 0.507 105 E N 1.743 121.983 120.200 0.066 0.000 2.052 105 E HA 0.338 4.687 4.350 -0.001 0.000 0.283 105 E C 1.146 177.759 176.600 0.021 0.000 1.071 105 E CA 0.344 56.770 56.400 0.044 0.000 0.851 105 E CB 0.503 30.240 29.700 0.063 0.000 1.066 105 E HN 0.521 nan 8.360 nan 0.000 0.396 106 T N 0.718 115.276 114.554 0.007 0.000 2.816 106 T HA 0.099 4.448 4.350 -0.001 0.000 0.282 106 T C 1.216 175.913 174.700 -0.005 0.000 0.993 106 T CA -0.802 61.297 62.100 -0.002 0.000 0.994 106 T CB 0.845 69.710 68.868 -0.005 0.000 1.025 106 T HN 0.182 nan 8.240 nan 0.000 0.529 107 N N 0.764 119.459 118.700 -0.009 0.000 2.060 107 N HA -0.171 4.568 4.740 -0.001 0.000 0.195 107 N C 1.713 177.216 175.510 -0.012 0.000 1.028 107 N CA 1.774 54.817 53.050 -0.012 0.000 0.861 107 N CB -0.698 37.780 38.487 -0.015 0.000 1.029 107 N HN 0.855 nan 8.380 nan 0.000 0.428 108 E N 0.780 120.974 120.200 -0.009 0.000 2.085 108 E HA -0.050 4.299 4.350 -0.001 0.000 0.194 108 E C 1.993 178.583 176.600 -0.017 0.000 0.994 108 E CA 0.913 57.308 56.400 -0.010 0.000 0.801 108 E CB -0.351 29.345 29.700 -0.007 0.000 0.743 108 E HN 0.403 nan 8.360 nan 0.000 0.453 109 I N -0.666 119.893 120.570 -0.018 0.000 2.252 109 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 109 I C 2.207 178.306 176.117 -0.030 0.000 1.102 109 I CA 0.656 61.941 61.300 -0.026 0.000 1.385 109 I CB -0.154 37.834 38.000 -0.021 0.000 1.064 109 I HN 0.035 nan 8.210 nan 0.000 0.414 110 V N 0.938 120.839 119.914 -0.022 0.000 2.223 110 V HA -0.339 3.781 4.120 -0.001 0.000 0.244 110 V C 2.753 178.823 176.094 -0.040 0.000 1.045 110 V CA 2.060 64.344 62.300 -0.027 0.000 1.000 110 V CB -1.225 30.588 31.823 -0.017 0.000 0.635 110 V HN 0.510 nan 8.190 nan 0.000 0.445 111 A N -0.101 122.699 122.820 -0.034 0.000 1.940 111 A HA -0.375 3.944 4.320 -0.001 0.000 0.221 111 A C 2.176 179.736 177.584 -0.040 0.000 1.190 111 A CA 2.683 54.699 52.037 -0.035 0.000 0.647 111 A CB -0.665 18.326 19.000 -0.015 0.000 0.821 111 A HN 0.618 nan 8.150 nan 0.000 0.457 112 E N -0.222 119.956 120.200 -0.037 0.000 2.106 112 E HA -0.113 4.237 4.350 -0.001 0.000 0.192 112 E C 1.940 178.507 176.600 -0.055 0.000 0.984 112 E CA 1.689 58.065 56.400 -0.040 0.000 0.806 112 E CB -0.200 29.477 29.700 -0.038 0.000 0.750 112 E HN 0.650 nan 8.360 nan 0.000 0.458 113 K N -0.597 119.764 120.400 -0.065 0.000 2.097 113 K HA -0.057 4.263 4.320 -0.001 0.000 0.205 113 K C 2.025 178.568 176.600 -0.096 0.000 1.050 113 K CA 1.200 57.437 56.287 -0.083 0.000 0.938 113 K CB 0.021 32.469 32.500 -0.086 0.000 0.718 113 K HN 0.010 nan 8.250 nan 0.000 0.442 114 V N 1.220 121.078 119.914 -0.094 0.000 2.307 114 V HA -0.236 3.884 4.120 -0.001 0.000 0.245 114 V C 2.313 178.339 176.094 -0.113 0.000 1.045 114 V CA 1.951 64.181 62.300 -0.117 0.000 1.024 114 V CB -0.748 30.996 31.823 -0.132 0.000 0.651 114 V HN 0.344 nan 8.190 nan 0.000 0.449 115 A N -0.357 122.408 122.820 -0.091 0.000 1.884 115 A HA -0.319 4.000 4.320 -0.001 0.000 0.219 115 A C 2.185 179.739 177.584 -0.051 0.000 1.197 115 A CA 2.159 54.153 52.037 -0.070 0.000 0.637 115 A CB -0.616 18.358 19.000 -0.044 0.000 0.827 115 A HN 0.543 nan 8.150 nan 0.000 0.450 116 Q N -0.178 119.597 119.800 -0.042 0.000 2.084 116 Q HA 0.041 4.381 4.340 -0.001 0.000 0.202 116 Q C 1.607 177.612 176.000 0.009 0.000 0.978 116 Q CA 1.031 56.823 55.803 -0.018 0.000 0.844 116 Q CB -1.147 27.577 28.738 -0.024 0.000 0.898 116 Q HN 0.673 nan 8.270 nan 0.000 0.426 120 A N 0.105 122.972 122.820 0.078 0.000 2.239 120 A HA 0.428 4.747 4.320 -0.001 0.000 0.209 120 A C 2.001 179.567 177.584 -0.031 0.000 1.171 120 A CA 1.454 53.551 52.037 0.100 0.000 0.768 120 A CB -1.006 18.164 19.000 0.284 0.000 0.790 120 A HN 2.368 nan 8.150 nan 0.000 0.478 121 G N -2.263 106.507 108.800 -0.049 0.000 2.141 121 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.242 121 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.242 121 G C -0.034 174.725 174.900 -0.236 0.000 0.982 121 G CA 0.029 45.034 45.100 -0.157 0.000 0.662 121 G HN 0.325 nan 8.290 nan 0.000 0.527 122 F N 0.701 120.567 119.950 -0.139 0.000 2.389 122 F HA 0.585 5.111 4.527 -0.001 0.000 0.337 122 F C 1.286 176.869 175.800 -0.362 0.000 1.112 122 F CA -0.414 57.481 58.000 -0.175 0.000 1.192 122 F CB 0.633 39.564 39.000 -0.115 0.000 1.185 122 F HN 0.111 nan 8.300 nan 0.000 0.552 123 H N 0.599 119.394 119.070 -0.458 0.000 2.582 123 H HA 0.509 5.064 4.556 -0.001 0.000 0.345 123 H C -0.693 174.304 175.328 -0.553 0.000 1.104 123 H CA -0.169 55.381 56.048 -0.830 0.000 1.390 123 H CB 0.997 29.519 29.762 -2.067 0.000 1.461 123 H HN 0.231 nan 8.280 nan 0.000 0.551 124 V N 4.770 124.512 119.914 -0.287 0.000 2.540 124 V HA 0.261 4.380 4.120 -0.001 0.000 0.302 124 V C -0.050 176.025 176.094 -0.032 0.000 1.035 124 V CA -0.706 61.517 62.300 -0.128 0.000 0.873 124 V CB 1.734 33.467 31.823 -0.150 0.000 0.992 124 V HN 0.612 nan 8.190 nan 0.000 0.428 125 I N 4.729 125.344 120.570 0.074 0.000 2.307 125 I HA 0.317 4.486 4.170 -0.001 0.000 0.287 125 I C -0.345 175.801 176.117 0.049 0.000 1.054 125 I CA -0.501 60.867 61.300 0.113 0.000 1.218 125 I CB 1.480 39.596 38.000 0.194 0.000 1.398 125 I HN 0.307 nan 8.210 nan 0.000 0.475 126 V N 5.845 125.770 119.914 0.017 0.000 2.385 126 V HA 0.177 4.296 4.120 -0.001 0.000 0.269 126 V C 0.238 176.341 176.094 0.015 0.000 1.043 126 V CA -0.498 61.798 62.300 -0.007 0.000 0.906 126 V CB 0.735 32.531 31.823 -0.045 0.000 0.995 126 V HN 0.768 nan 8.190 nan 0.000 0.467 127 C N 5.121 124.424 119.300 0.006 0.000 2.405 127 C HA 0.785 5.244 4.460 -0.001 0.000 0.365 127 C C 0.385 175.364 174.990 -0.018 0.000 1.233 127 C CA -0.494 58.514 59.018 -0.016 0.000 2.230 127 C CB 0.922 28.622 27.740 -0.067 0.000 2.443 127 C HN 0.684 nan 8.230 nan 0.000 0.556 128 V N 1.405 121.318 119.914 -0.002 0.000 3.012 128 V HA 0.970 5.089 4.120 -0.001 0.000 0.307 128 V C 0.053 176.204 176.094 0.096 0.000 1.166 128 V CA 0.265 62.594 62.300 0.047 0.000 0.974 128 V CB 2.257 34.121 31.823 0.069 0.000 1.040 128 V HN 1.267 nan 8.190 nan 0.000 0.428 129 G N 2.879 111.751 108.800 0.121 0.000 2.404 129 G HA2 0.514 4.473 3.960 -0.001 0.000 0.298 129 G HA3 0.514 4.473 3.960 -0.001 0.000 0.298 129 G C -1.693 173.318 174.900 0.184 0.000 1.577 129 G CA -0.466 44.758 45.100 0.207 0.000 0.847 129 G HN 0.753 nan 8.290 nan 0.000 0.598 130 E N 0.244 120.625 120.200 0.302 0.000 2.202 130 E HA 0.649 4.998 4.350 -0.001 0.000 0.272 130 E C 0.482 177.237 176.600 0.258 0.000 0.951 130 E CA -0.279 56.252 56.400 0.219 0.000 0.813 130 E CB 1.499 31.305 29.700 0.178 0.000 1.151 130 E HN 0.775 nan 8.360 nan 0.000 0.398 131 T N 0.469 115.121 114.554 0.162 0.000 2.754 131 T HA 0.056 4.406 4.350 -0.001 0.000 0.286 131 T C 1.048 175.880 174.700 0.219 0.000 0.997 131 T CA 0.199 62.394 62.100 0.159 0.000 0.982 131 T CB 0.589 69.503 68.868 0.076 0.000 1.027 131 T HN 0.576 nan 8.240 nan 0.000 0.529 132 N N 0.449 119.280 118.700 0.219 0.000 2.084 132 N HA -0.138 4.602 4.740 -0.001 0.000 0.190 132 N C 1.721 177.292 175.510 0.102 0.000 1.030 132 N CA 1.807 54.984 53.050 0.213 0.000 0.849 132 N CB -0.331 38.267 38.487 0.186 0.000 1.012 132 N HN 0.752 nan 8.380 nan 0.000 0.423 133 E N 0.502 120.745 120.200 0.072 0.000 2.058 133 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 133 E C 1.877 178.491 176.600 0.024 0.000 0.997 133 E CA 1.431 57.853 56.400 0.036 0.000 0.801 133 E CB -0.228 29.487 29.700 0.025 0.000 0.746 133 E HN 0.534 nan 8.360 nan 0.000 0.450 134 E N 0.235 120.455 120.200 0.033 0.000 2.051 134 E HA -0.210 4.139 4.350 -0.001 0.000 0.192 134 E C 2.199 178.797 176.600 -0.003 0.000 0.991 134 E CA 1.087 57.499 56.400 0.020 0.000 0.799 134 E CB -0.130 29.591 29.700 0.035 0.000 0.748 134 E HN 0.089 nan 8.360 nan 0.000 0.449 135 R N 1.113 121.607 120.500 -0.010 0.000 2.083 135 R HA -0.181 4.158 4.340 -0.001 0.000 0.237 135 R C 1.992 178.232 176.300 -0.100 0.000 1.137 135 R CA 1.567 57.603 56.100 -0.107 0.000 0.951 135 R CB 0.048 30.208 30.300 -0.233 0.000 0.851 135 R HN 0.046 nan 8.270 nan 0.000 0.434 136 E N 0.014 120.180 120.200 -0.056 0.000 2.268 136 E HA -0.106 4.243 4.350 -0.001 0.000 0.195 136 E C 1.517 178.097 176.600 -0.034 0.000 0.995 136 E CA 1.104 57.478 56.400 -0.043 0.000 0.836 136 E CB -0.043 29.648 29.700 -0.014 0.000 0.763 136 E HN 0.504 nan 8.360 nan 0.000 0.491 137 A N 0.390 123.194 122.820 -0.026 0.000 2.238 137 A HA 0.279 4.598 4.320 -0.001 0.000 0.208 137 A C 1.559 179.126 177.584 -0.029 0.000 1.177 137 A CA 0.762 52.786 52.037 -0.021 0.000 0.804 137 A CB -0.410 18.583 19.000 -0.013 0.000 0.823 137 A HN 0.220 nan 8.150 nan 0.000 0.482 138 G N -0.348 108.426 108.800 -0.044 0.000 2.273 138 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.280 138 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.280 138 G C 0.583 175.458 174.900 -0.042 0.000 1.047 138 G CA 0.595 45.665 45.100 -0.050 0.000 0.869 138 G HN 0.575 nan 8.290 nan 0.000 0.502 139 R N -0.866 119.611 120.500 -0.038 0.000 2.577 139 R HA 0.189 4.528 4.340 -0.001 0.000 0.344 139 R C 2.183 178.468 176.300 -0.026 0.000 1.037 139 R CA 0.470 56.554 56.100 -0.026 0.000 1.102 139 R CB 0.081 30.372 30.300 -0.015 0.000 1.313 139 R HN 0.330 nan 8.270 nan 0.000 0.561 140 T N 1.192 115.722 114.554 -0.041 0.000 2.597 140 T HA -0.275 4.075 4.350 -0.001 0.000 0.267 140 T C 1.993 176.671 174.700 -0.037 0.000 1.053 140 T CA 2.073 64.152 62.100 -0.034 0.000 1.165 140 T CB -0.144 68.680 68.868 -0.073 0.000 0.863 140 T HN 0.412 nan 8.240 nan 0.000 0.427 141 A N 1.429 124.219 122.820 -0.050 0.000 1.883 141 A HA 0.088 4.407 4.320 -0.001 0.000 0.217 141 A C 2.684 180.237 177.584 -0.053 0.000 1.186 141 A CA 2.164 54.169 52.037 -0.053 0.000 0.624 141 A CB -1.285 17.694 19.000 -0.036 0.000 0.822 141 A HN 0.547 nan 8.150 nan 0.000 0.444 142 A N -0.624 122.175 122.820 -0.035 0.000 1.883 142 A HA -0.056 4.263 4.320 -0.001 0.000 0.217 142 A C 2.276 179.834 177.584 -0.044 0.000 1.186 142 A CA 2.061 54.079 52.037 -0.031 0.000 0.624 142 A CB -1.041 17.949 19.000 -0.016 0.000 0.822 142 A HN 0.423 nan 8.150 nan 0.000 0.444 143 V N 0.135 120.031 119.914 -0.031 0.000 2.244 143 V HA -0.241 3.878 4.120 -0.001 0.000 0.244 143 V C 2.777 178.846 176.094 -0.041 0.000 1.042 143 V CA 2.067 64.354 62.300 -0.023 0.000 1.006 143 V CB -1.043 30.785 31.823 0.008 0.000 0.641 143 V HN 0.624 nan 8.190 nan 0.000 0.446 144 V N -1.394 118.497 119.914 -0.039 0.000 2.427 144 V HA -0.179 3.940 4.120 -0.001 0.000 0.248 144 V C 2.162 178.151 176.094 -0.175 0.000 1.051 144 V CA 1.883 64.147 62.300 -0.059 0.000 1.048 144 V CB -0.808 30.997 31.823 -0.030 0.000 0.666 144 V HN 0.457 nan 8.190 nan 0.000 0.456 145 L N 0.461 121.548 121.223 -0.227 0.000 2.156 145 L HA -0.067 4.272 4.340 -0.001 0.000 0.208 145 L C 2.788 179.414 176.870 -0.408 0.000 1.095 145 L CA 1.802 56.376 54.840 -0.443 0.000 0.770 145 L CB -0.916 40.895 42.059 -0.413 0.000 0.914 145 L HN 0.366 nan 8.230 nan 0.000 0.439 146 T N -0.882 113.550 114.554 -0.203 0.000 2.777 146 T HA -0.196 4.154 4.350 -0.001 0.000 0.266 146 T C 1.870 176.497 174.700 -0.122 0.000 1.040 146 T CA 1.187 63.212 62.100 -0.126 0.000 1.141 146 T CB -0.149 68.684 68.868 -0.059 0.000 0.868 146 T HN 0.381 nan 8.240 nan 0.000 0.444 147 Q N 0.324 120.056 119.800 -0.112 0.000 2.084 147 Q HA -0.046 4.294 4.340 -0.001 0.000 0.202 147 Q C 2.339 178.272 176.000 -0.113 0.000 0.978 147 Q CA 1.082 56.836 55.803 -0.083 0.000 0.844 147 Q CB -0.366 28.341 28.738 -0.051 0.000 0.898 147 Q HN 0.312 nan 8.270 nan 0.000 0.426 148 L N 0.614 121.713 121.223 -0.208 0.000 2.027 148 L HA -0.061 4.279 4.340 -0.001 0.000 0.206 148 L C 2.167 178.877 176.870 -0.266 0.000 1.074 148 L CA 2.023 56.714 54.840 -0.249 0.000 0.745 148 L CB -0.733 41.083 42.059 -0.406 0.000 0.898 148 L HN 0.126 nan 8.230 nan 0.000 0.433 149 A N -0.698 121.864 122.820 -0.430 0.000 2.067 149 A HA -0.015 4.305 4.320 -0.001 0.000 0.219 149 A C 2.384 180.000 177.584 0.054 0.000 1.158 149 A CA 1.477 53.437 52.037 -0.128 0.000 0.661 149 A CB -0.960 18.032 19.000 -0.013 0.000 0.801 149 A HN 0.577 nan 8.150 nan 0.000 0.452 150 A N -0.142 122.673 122.820 -0.008 0.000 1.872 150 A HA 0.052 4.371 4.320 -0.001 0.000 0.214 150 A C 2.378 179.984 177.584 0.037 0.000 1.187 150 A CA 1.867 53.916 52.037 0.019 0.000 0.614 150 A CB -1.162 17.832 19.000 -0.009 0.000 0.826 150 A HN 1.153 nan 8.150 nan 0.000 0.442 151 V N -1.204 118.725 119.914 0.026 0.000 2.270 151 V HA -0.095 4.025 4.120 -0.001 0.000 0.245 151 V C 2.525 178.685 176.094 0.110 0.000 1.043 151 V CA 2.291 64.608 62.300 0.029 0.000 1.014 151 V CB -1.356 30.448 31.823 -0.032 0.000 0.645 151 V HN 0.586 nan 8.190 nan 0.000 0.447 152 A N -0.514 122.471 122.820 0.275 0.000 1.958 152 A HA -0.357 3.962 4.320 -0.001 0.000 0.221 152 A C 2.346 180.117 177.584 0.312 0.000 1.178 152 A CA 2.494 54.827 52.037 0.493 0.000 0.642 152 A CB -0.937 18.510 19.000 0.744 0.000 0.816 152 A HN 0.784 nan 8.150 nan 0.000 0.453 153 Q N -0.453 119.479 119.800 0.220 0.000 2.234 153 Q HA -0.164 4.176 4.340 -0.001 0.000 0.206 153 Q C 1.520 177.584 176.000 0.107 0.000 0.980 153 Q CA 1.607 57.501 55.803 0.152 0.000 0.869 153 Q CB -0.074 28.734 28.738 0.116 0.000 0.912 153 Q HN 0.692 nan 8.270 nan 0.000 0.436 154 K N -0.541 119.909 120.400 0.084 0.000 2.426 154 K HA 0.132 4.451 4.320 -0.001 0.000 0.193 154 K C 0.176 176.799 176.600 0.038 0.000 1.028 154 K CA 0.102 56.415 56.287 0.044 0.000 1.047 154 K CB 0.453 32.960 32.500 0.012 0.000 0.821 154 K HN 0.171 nan 8.250 nan 0.000 0.513 155 L N -0.067 121.203 121.223 0.079 0.000 2.286 155 L HA 0.314 4.653 4.340 -0.001 0.000 0.265 155 L C 0.179 177.138 176.870 0.147 0.000 1.012 155 L CA -0.908 53.971 54.840 0.066 0.000 0.818 155 L CB 1.910 43.959 42.059 -0.017 0.000 1.337 155 L HN -0.062 nan 8.230 nan 0.000 0.438 156 S N -1.587 114.196 115.700 0.139 0.000 2.715 156 S HA 0.379 4.849 4.470 -0.001 0.000 0.307 156 S C 0.503 175.262 174.600 0.264 0.000 1.119 156 S CA -0.900 57.398 58.200 0.163 0.000 0.937 156 S CB 2.044 65.297 63.200 0.089 0.000 1.150 156 S HN 0.579 nan 8.310 nan 0.000 0.521 157 K N 0.940 121.459 120.400 0.199 0.000 2.107 157 K HA -0.194 4.126 4.320 -0.001 0.000 0.211 157 K C 1.801 178.556 176.600 0.259 0.000 1.049 157 K CA 2.083 58.489 56.287 0.198 0.000 0.927 157 K CB -0.269 32.275 32.500 0.074 0.000 0.714 157 K HN 0.812 nan 8.250 nan 0.000 0.452 158 E N -0.201 120.093 120.200 0.156 0.000 2.427 158 E HA -0.078 4.272 4.350 -0.001 0.000 0.196 158 E C 1.563 178.205 176.600 0.070 0.000 1.028 158 E CA 0.816 57.276 56.400 0.100 0.000 0.864 158 E CB -0.069 29.661 29.700 0.049 0.000 0.813 158 E HN 0.286 nan 8.360 nan 0.000 0.514 159 A N 0.877 123.736 122.820 0.066 0.000 1.969 159 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 159 A C 1.696 179.177 177.584 -0.173 0.000 1.169 159 A CA 0.852 52.822 52.037 -0.111 0.000 0.635 159 A CB -1.059 17.807 19.000 -0.223 0.000 0.810 159 A HN 0.337 nan 8.150 nan 0.000 0.445 160 W N 1.071 122.357 121.300 -0.024 0.000 2.465 160 W HA -0.103 4.557 4.660 -0.000 0.000 0.268 160 W C 2.638 179.147 176.519 -0.018 0.000 1.242 160 W CA 1.344 58.683 57.345 -0.010 0.000 1.248 160 W CB -0.331 29.139 29.460 0.017 0.000 1.118 160 W HN 0.485 nan 8.180 nan 0.000 0.587 161 S N 0.263 116.041 115.700 0.130 0.000 2.465 161 S HA -0.148 4.322 4.470 -0.001 0.000 0.241 161 S C 1.635 176.198 174.600 -0.061 0.000 1.000 161 S CA 0.909 59.144 58.200 0.058 0.000 0.964 161 S CB -0.245 62.973 63.200 0.031 0.000 0.763 161 S HN 0.295 nan 8.310 nan 0.000 0.512 162 R N 0.082 120.459 120.500 -0.205 0.000 2.437 162 R HA 0.390 4.729 4.340 -0.001 0.000 0.257 162 R C -0.465 175.628 176.300 -0.346 0.000 0.927 162 R CA 0.049 55.847 56.100 -0.502 0.000 1.078 162 R CB 0.664 30.649 30.300 -0.526 0.000 1.161 162 R HN 0.327 nan 8.270 nan 0.000 0.529 163 V N 1.595 121.380 119.914 -0.216 0.000 2.532 163 V HA 0.382 4.502 4.120 -0.001 0.000 0.295 163 V C 0.040 176.137 176.094 0.005 0.000 1.041 163 V CA -0.648 61.524 62.300 -0.214 0.000 0.926 163 V CB 2.332 33.842 31.823 -0.522 0.000 0.992 163 V HN -0.226 nan 8.190 nan 0.000 0.457 164 V N 4.868 124.802 119.914 0.034 0.000 2.709 164 V HA 0.522 4.642 4.120 -0.001 0.000 0.308 164 V C -0.710 175.453 176.094 0.114 0.000 1.062 164 V CA -0.611 61.770 62.300 0.136 0.000 0.901 164 V CB 2.179 34.132 31.823 0.217 0.000 1.003 164 V HN 0.574 nan 8.190 nan 0.000 0.425 165 I N 3.164 123.818 120.570 0.140 0.000 2.392 165 I HA 0.689 4.859 4.170 -0.001 0.000 0.295 165 I C 0.415 176.590 176.117 0.097 0.000 0.985 165 I CA -0.464 60.901 61.300 0.108 0.000 1.221 165 I CB 1.596 39.669 38.000 0.122 0.000 1.366 165 I HN 0.740 nan 8.210 nan 0.000 0.467 166 A N 6.584 129.453 122.820 0.081 0.000 2.273 166 A HA 0.424 4.744 4.320 -0.001 0.000 0.315 166 A C -1.089 176.542 177.584 0.080 0.000 1.256 166 A CA -0.494 51.593 52.037 0.083 0.000 0.851 166 A CB 0.410 19.447 19.000 0.062 0.000 1.172 166 A HN 0.567 nan 8.150 nan 0.000 0.508 167 Y N 2.144 122.432 120.300 -0.020 0.000 2.365 167 Y HA 0.368 4.917 4.550 -0.001 0.000 0.340 167 Y C 0.065 175.964 175.900 -0.002 0.000 1.016 167 Y CA -0.193 57.909 58.100 0.004 0.000 1.196 167 Y CB 0.667 39.125 38.460 -0.002 0.000 1.167 167 Y HN 0.682 nan 8.280 nan 0.000 0.509 168 E N 9.094 128.867 120.200 -0.711 0.000 2.055 168 E HA 0.215 4.564 4.350 -0.001 0.000 0.274 168 E C -2.515 173.543 176.600 -0.903 0.000 0.949 168 E CA -2.264 53.712 56.400 -0.707 0.000 0.775 168 E CB 0.901 30.340 29.700 -0.436 0.000 1.097 168 E HN 0.453 nan 8.360 nan 0.000 0.404 169 P HA 0.029 nan 4.420 nan 0.000 0.256 169 P C 0.705 177.633 177.300 -0.620 0.000 1.689 169 P CA -0.018 62.701 63.100 -0.634 0.000 1.124 169 P CB 0.656 32.086 31.700 -0.449 0.000 1.766 170 V N 3.329 123.089 119.914 -0.257 0.000 2.626 170 V HA -0.162 3.958 4.120 -0.001 0.000 0.252 170 V C 2.336 178.385 176.094 -0.075 0.000 1.067 170 V CA 1.483 63.693 62.300 -0.150 0.000 1.081 170 V CB -1.315 30.489 31.823 -0.032 0.000 0.686 170 V HN 0.553 nan 8.190 nan 0.000 0.468 171 W N 1.317 122.624 121.300 0.012 0.000 2.342 171 W HA -0.158 4.502 4.660 -0.001 0.000 0.297 171 W C 2.121 178.660 176.519 0.035 0.000 1.213 171 W CA 1.439 58.804 57.345 0.033 0.000 1.251 171 W CB -1.176 28.320 29.460 0.060 0.000 1.136 171 W HN 0.279 nan 8.180 nan 0.000 0.526 172 A N 1.528 123.769 122.820 -0.965 0.000 1.878 172 A HA -0.006 4.313 4.320 -0.001 0.000 0.213 172 A C 2.170 179.520 177.584 -0.389 0.000 1.192 172 A CA 1.516 53.032 52.037 -0.867 0.000 0.619 172 A CB -0.978 17.174 19.000 -1.414 0.000 0.837 172 A HN 0.230 nan 8.150 nan 0.000 0.446 173 I N 0.211 120.559 120.570 -0.370 0.000 2.151 173 I HA -0.263 3.907 4.170 -0.001 0.000 0.243 173 I C 2.481 178.538 176.117 -0.099 0.000 1.080 173 I CA 1.520 62.701 61.300 -0.198 0.000 1.339 173 I CB -0.458 37.433 38.000 -0.181 0.000 1.039 173 I HN 0.389 nan 8.210 nan 0.000 0.409 174 G N -0.703 108.058 108.800 -0.065 0.000 2.813 174 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.209 174 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.209 174 G C 1.367 176.275 174.900 0.015 0.000 1.150 174 G CA 0.968 46.067 45.100 -0.001 0.000 0.785 174 G HN 0.484 nan 8.290 nan 0.000 0.535 175 T N -3.969 110.589 114.554 0.005 0.000 3.044 175 T HA 0.399 4.749 4.350 -0.001 0.000 0.260 175 T C 1.679 176.385 174.700 0.010 0.000 1.019 175 T CA 0.841 62.962 62.100 0.033 0.000 0.921 175 T CB 0.428 69.351 68.868 0.091 0.000 1.053 175 T HN 1.079 nan 8.240 nan 0.000 0.533 176 G N 1.912 110.698 108.800 -0.022 0.000 2.179 176 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.257 176 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.257 176 G C -0.126 174.757 174.900 -0.028 0.000 1.010 176 G CA 0.234 45.319 45.100 -0.025 0.000 0.736 176 G HN 0.665 nan 8.290 nan 0.000 0.513 177 K N -0.609 119.759 120.400 -0.054 0.000 2.095 177 K HA 0.607 4.926 4.320 -0.001 0.000 0.252 177 K C 0.068 176.614 176.600 -0.090 0.000 0.977 177 K CA -0.841 55.419 56.287 -0.045 0.000 0.900 177 K CB 2.296 34.792 32.500 -0.006 0.000 1.060 177 K HN 0.011 nan 8.250 nan 0.000 0.449 178 V N 2.245 122.139 119.914 -0.033 0.000 2.333 178 V HA 0.227 4.347 4.120 -0.001 0.000 0.274 178 V C 0.177 176.283 176.094 0.022 0.000 1.028 178 V CA -0.885 61.408 62.300 -0.012 0.000 0.851 178 V CB 0.830 32.663 31.823 0.016 0.000 1.000 178 V HN 0.879 nan 8.190 nan 0.000 0.456 179 A N 4.300 127.126 122.820 0.009 0.000 2.445 179 A HA 0.538 4.858 4.320 -0.001 0.000 0.242 179 A C 0.884 178.545 177.584 0.127 0.000 1.075 179 A CA 0.169 52.286 52.037 0.134 0.000 0.777 179 A CB 0.177 19.294 19.000 0.196 0.000 1.013 179 A HN 0.987 nan 8.150 nan 0.000 0.493 180 T N 0.140 114.781 114.554 0.145 0.000 2.868 180 T HA 0.378 4.728 4.350 -0.001 0.000 0.292 180 T C -1.866 172.828 174.700 -0.011 0.000 1.028 180 T CA -1.270 60.868 62.100 0.064 0.000 1.059 180 T CB 0.629 69.541 68.868 0.074 0.000 0.991 180 T HN 0.340 nan 8.240 nan 0.000 0.531 181 P HA -0.137 nan 4.420 nan 0.000 0.218 181 P C 1.416 178.666 177.300 -0.084 0.000 1.146 181 P CA 1.157 64.194 63.100 -0.106 0.000 0.820 181 P CB 0.047 31.711 31.700 -0.059 0.000 0.778 182 Q N -1.109 118.678 119.800 -0.022 0.000 2.137 182 Q HA -0.083 4.256 4.340 -0.001 0.000 0.198 182 Q C 2.292 178.309 176.000 0.029 0.000 0.960 182 Q CA 1.290 57.091 55.803 -0.004 0.000 0.847 182 Q CB -0.661 28.083 28.738 0.009 0.000 0.915 182 Q HN 0.368 nan 8.270 nan 0.000 0.448 183 Q N -0.083 119.769 119.800 0.087 0.000 2.050 183 Q HA -0.128 4.212 4.340 -0.001 0.000 0.202 183 Q C 2.066 178.207 176.000 0.236 0.000 0.980 183 Q CA 1.387 57.305 55.803 0.191 0.000 0.840 183 Q CB -0.286 28.672 28.738 0.367 0.000 0.898 183 Q HN 0.418 nan 8.270 nan 0.000 0.424 184 A N 1.006 123.906 122.820 0.133 0.000 1.851 184 A HA -0.309 4.010 4.320 -0.001 0.000 0.216 184 A C 2.088 179.698 177.584 0.043 0.000 1.195 184 A CA 1.875 53.956 52.037 0.073 0.000 0.622 184 A CB -0.830 17.779 19.000 -0.651 0.000 0.831 184 A HN 0.328 nan 8.150 nan 0.000 0.444 185 Q N 0.115 119.855 119.800 -0.101 0.000 2.152 185 Q HA -0.239 4.101 4.340 -0.001 0.000 0.206 185 Q C 1.892 177.906 176.000 0.023 0.000 0.985 185 Q CA 2.466 58.226 55.803 -0.071 0.000 0.863 185 Q CB -0.446 28.237 28.738 -0.090 0.000 0.904 185 Q HN 0.771 nan 8.270 nan 0.000 0.422 186 E N -1.144 119.070 120.200 0.024 0.000 2.070 186 E HA -0.191 4.159 4.350 -0.001 0.000 0.197 186 E C 1.639 178.234 176.600 -0.009 0.000 1.004 186 E CA 1.838 58.244 56.400 0.009 0.000 0.805 186 E CB 0.015 29.718 29.700 0.005 0.000 0.744 186 E HN 0.345 nan 8.360 nan 0.000 0.451 187 V N 0.570 120.468 119.914 -0.026 0.000 2.488 187 V HA -0.162 3.958 4.120 -0.001 0.000 0.246 187 V C 2.127 178.148 176.094 -0.123 0.000 1.046 187 V CA 1.656 63.838 62.300 -0.197 0.000 1.053 187 V CB -0.694 30.730 31.823 -0.665 0.000 0.679 187 V HN 0.394 nan 8.190 nan 0.000 0.458 188 H N -0.116 118.884 119.070 -0.116 0.000 2.387 188 H HA -0.152 4.404 4.556 -0.001 0.000 0.299 188 H C 2.460 177.776 175.328 -0.021 0.000 1.090 188 H CA 1.549 57.582 56.048 -0.026 0.000 1.332 188 H CB 0.221 30.002 29.762 0.033 0.000 1.386 188 H HN 0.393 nan 8.280 nan 0.000 0.516 189 E N 1.852 122.110 120.200 0.095 0.000 2.106 189 E HA -0.126 4.223 4.350 -0.001 0.000 0.192 189 E C 2.320 178.937 176.600 0.029 0.000 0.984 189 E CA 0.923 57.351 56.400 0.048 0.000 0.806 189 E CB 0.007 29.721 29.700 0.024 0.000 0.750 189 E HN 0.492 nan 8.360 nan 0.000 0.458 190 L N -1.190 120.037 121.223 0.007 0.000 2.131 190 L HA 0.033 4.372 4.340 -0.001 0.000 0.206 190 L C 2.516 179.408 176.870 0.036 0.000 1.087 190 L CA 1.069 55.917 54.840 0.012 0.000 0.767 190 L CB -0.959 41.089 42.059 -0.019 0.000 0.917 190 L HN -0.037 nan 8.230 nan 0.000 0.441 191 L N -0.200 121.016 121.223 -0.012 0.000 2.012 191 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 191 L C 3.030 179.958 176.870 0.097 0.000 1.073 191 L CA 1.787 56.633 54.840 0.010 0.000 0.748 191 L CB -0.624 41.395 42.059 -0.067 0.000 0.891 191 L HN 0.312 nan 8.230 nan 0.000 0.431 192 R N 0.175 120.714 120.500 0.065 0.000 2.083 192 R HA -0.211 4.128 4.340 -0.001 0.000 0.237 192 R C 2.543 178.878 176.300 0.059 0.000 1.137 192 R CA 1.649 57.786 56.100 0.063 0.000 0.951 192 R CB -0.206 30.122 30.300 0.047 0.000 0.851 192 R HN 0.200 nan 8.270 nan 0.000 0.434 193 R N -0.626 119.911 120.500 0.061 0.000 2.091 193 R HA -0.225 4.115 4.340 -0.001 0.000 0.238 193 R C 1.991 178.331 176.300 0.065 0.000 1.136 193 R CA 2.081 58.207 56.100 0.044 0.000 0.959 193 R CB -0.485 29.840 30.300 0.041 0.000 0.856 193 R HN 0.428 nan 8.270 nan 0.000 0.437 194 W N 0.292 121.555 121.300 -0.061 0.000 2.355 194 W HA -0.188 4.471 4.660 -0.001 0.000 0.309 194 W C 1.871 178.326 176.519 -0.106 0.000 1.206 194 W CA 1.437 58.741 57.345 -0.069 0.000 1.284 194 W CB -0.303 29.126 29.460 -0.053 0.000 1.145 194 W HN -0.144 nan 8.180 nan 0.000 0.502 195 V N 1.165 121.225 119.914 0.243 0.000 2.287 195 V HA -0.357 3.762 4.120 -0.001 0.000 0.248 195 V C 2.497 178.460 176.094 -0.218 0.000 1.053 195 V CA 2.396 64.676 62.300 -0.034 0.000 1.027 195 V CB -1.085 30.721 31.823 -0.027 0.000 0.646 195 V HN 0.221 nan 8.190 nan 0.000 0.447 196 R N 0.533 120.952 120.500 -0.135 0.000 2.083 196 R HA -0.203 4.136 4.340 -0.001 0.000 0.237 196 R C 2.609 178.789 176.300 -0.200 0.000 1.137 196 R CA 2.131 58.146 56.100 -0.142 0.000 0.951 196 R CB -0.337 29.912 30.300 -0.084 0.000 0.851 196 R HN 0.708 nan 8.270 nan 0.000 0.434 197 S N -0.364 115.190 115.700 -0.243 0.000 2.387 197 S HA -0.039 4.431 4.470 -0.001 0.000 0.226 197 S C 1.783 176.161 174.600 -0.370 0.000 1.026 197 S CA 0.817 58.854 58.200 -0.272 0.000 0.972 197 S CB 0.051 63.106 63.200 -0.241 0.000 0.814 197 S HN 0.171 nan 8.310 nan 0.000 0.477 198 K N 0.875 120.930 120.400 -0.575 0.000 2.137 198 K HA 0.405 4.724 4.320 -0.001 0.000 0.202 198 K C 1.716 178.056 176.600 -0.433 0.000 1.052 198 K CA 0.857 56.764 56.287 -0.633 0.000 0.961 198 K CB -0.149 31.627 32.500 -1.207 0.000 0.741 198 K HN 0.389 nan 8.250 nan 0.000 0.452 199 L N -1.869 119.102 121.223 -0.419 0.000 2.717 199 L HA 0.372 4.712 4.340 -0.001 0.000 0.239 199 L C 0.451 177.170 176.870 -0.251 0.000 1.086 199 L CA -0.086 54.539 54.840 -0.358 0.000 0.897 199 L CB 0.955 42.669 42.059 -0.574 0.000 1.214 199 L HN 0.226 nan 8.230 nan 0.000 0.508 200 G N -0.262 108.404 108.800 -0.223 0.000 2.362 200 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.656 200 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.656 200 G C 0.327 175.152 174.900 -0.125 0.000 1.376 200 G CA -0.168 44.841 45.100 -0.150 0.000 0.971 200 G HN -0.024 nan 8.290 nan 0.000 0.636 201 T N -1.965 112.536 114.554 -0.087 0.000 2.857 201 T HA -0.009 4.341 4.350 -0.001 0.000 0.266 201 T C 1.900 176.573 174.700 -0.045 0.000 1.048 201 T CA 2.329 64.391 62.100 -0.063 0.000 1.139 201 T CB -0.487 68.352 68.868 -0.048 0.000 0.874 201 T HN 0.824 nan 8.240 nan 0.000 0.455 202 D N 2.785 123.160 120.400 -0.041 0.000 2.108 202 D HA -0.170 4.470 4.640 -0.001 0.000 0.190 202 D C 2.073 178.363 176.300 -0.017 0.000 0.995 202 D CA 1.134 55.122 54.000 -0.021 0.000 0.834 202 D CB -0.705 40.085 40.800 -0.017 0.000 0.967 202 D HN 0.349 nan 8.370 nan 0.000 0.446 203 I N 1.305 121.846 120.570 -0.047 0.000 2.118 203 I HA -0.302 3.868 4.170 -0.001 0.000 0.241 203 I C 2.697 178.783 176.117 -0.051 0.000 1.070 203 I CA 1.575 62.839 61.300 -0.060 0.000 1.327 203 I CB -1.469 36.409 38.000 -0.204 0.000 1.034 203 I HN 0.171 nan 8.210 nan 0.000 0.405 204 A N 1.135 123.904 122.820 -0.085 0.000 1.892 204 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 204 A C 2.577 180.161 177.584 0.000 0.000 1.188 204 A CA 2.620 54.628 52.037 -0.048 0.000 0.631 204 A CB -0.984 17.979 19.000 -0.062 0.000 0.822 204 A HN 0.485 nan 8.150 nan 0.000 0.447 205 A N -1.273 121.547 122.820 -0.000 0.000 1.972 205 A HA -0.189 4.130 4.320 -0.001 0.000 0.219 205 A C 2.042 179.651 177.584 0.042 0.000 1.169 205 A CA 1.698 53.746 52.037 0.018 0.000 0.635 205 A CB -0.412 18.594 19.000 0.011 0.000 0.810 205 A HN 0.695 nan 8.150 nan 0.000 0.446 206 Q N -1.575 118.258 119.800 0.055 0.000 2.384 206 Q HA 0.238 4.577 4.340 -0.001 0.000 0.207 206 Q C -0.272 175.797 176.000 0.115 0.000 0.904 206 Q CA -0.410 55.442 55.803 0.082 0.000 0.933 206 Q CB 0.186 28.974 28.738 0.083 0.000 1.077 206 Q HN 0.502 nan 8.270 nan 0.000 0.522 207 L N 1.750 123.046 121.223 0.121 0.000 2.360 207 L HA 0.177 4.517 4.340 -0.001 0.000 0.276 207 L C -0.514 176.446 176.870 0.150 0.000 1.121 207 L CA 0.107 55.048 54.840 0.168 0.000 0.845 207 L CB 0.543 42.710 42.059 0.181 0.000 1.143 207 L HN -0.156 nan 8.230 nan 0.000 0.452 208 R N 5.369 125.970 120.500 0.169 0.000 2.308 208 R HA 0.578 4.917 4.340 -0.001 0.000 0.305 208 R C -0.893 175.502 176.300 0.160 0.000 1.053 208 R CA 0.050 56.244 56.100 0.157 0.000 0.957 208 R CB 0.692 31.091 30.300 0.166 0.000 1.022 208 R HN 0.610 nan 8.270 nan 0.000 0.461 209 I N 5.142 125.805 120.570 0.154 0.000 2.448 209 I HA 0.262 4.432 4.170 -0.001 0.000 0.281 209 I C -0.598 175.663 176.117 0.239 0.000 1.027 209 I CA -0.487 60.895 61.300 0.137 0.000 1.111 209 I CB 0.964 38.999 38.000 0.057 0.000 1.236 209 I HN 0.282 nan 8.210 nan 0.000 0.452 210 L N 5.255 126.611 121.223 0.222 0.000 2.357 210 L HA 0.383 4.723 4.340 -0.001 0.000 0.273 210 L C -0.610 176.537 176.870 0.462 0.000 1.080 210 L CA -0.863 54.137 54.840 0.267 0.000 0.803 210 L CB 0.918 43.081 42.059 0.175 0.000 1.174 210 L HN 0.452 nan 8.230 nan 0.000 0.443 211 Y N 0.637 121.165 120.300 0.380 0.000 2.350 211 Y HA 0.442 4.992 4.550 -0.000 0.000 0.340 211 Y C 0.752 176.837 175.900 0.309 0.000 1.006 211 Y CA -0.747 57.616 58.100 0.439 0.000 1.166 211 Y CB 1.565 40.236 38.460 0.350 0.000 1.168 211 Y HN 0.586 nan 8.280 nan 0.000 0.502 212 G N 4.185 112.713 108.800 -0.454 0.000 3.707 212 G HA2 0.324 4.284 3.960 -0.001 0.000 0.286 212 G HA3 0.324 4.284 3.960 -0.001 0.000 0.286 212 G C 0.508 175.027 174.900 -0.635 0.000 1.112 212 G CA 0.122 44.974 45.100 -0.413 0.000 0.861 212 G HN 0.993 nan 8.290 nan 0.000 0.534 213 G N 0.118 108.171 108.800 -1.246 0.000 2.504 213 G HA2 0.352 4.311 3.960 -0.001 0.000 0.257 213 G HA3 0.352 4.311 3.960 -0.001 0.000 0.257 213 G C 0.194 174.924 174.900 -0.283 0.000 1.451 213 G CA -0.170 44.502 45.100 -0.713 0.000 1.059 213 G HN 0.239 nan 8.290 nan 0.000 0.550 214 S N -0.897 114.765 115.700 -0.064 0.000 2.430 214 S HA 0.400 4.870 4.470 -0.001 0.000 0.282 214 S C -0.357 174.288 174.600 0.075 0.000 1.186 214 S CA -0.523 57.676 58.200 -0.002 0.000 1.060 214 S CB -0.266 62.928 63.200 -0.010 0.000 0.966 214 S HN 0.415 nan 8.310 nan 0.000 0.501 215 V N 5.794 125.716 119.914 0.014 0.000 2.531 215 V HA 0.632 4.751 4.120 -0.001 0.000 0.301 215 V C 0.303 176.356 176.094 -0.068 0.000 1.034 215 V CA -0.724 61.547 62.300 -0.047 0.000 0.865 215 V CB 1.681 33.408 31.823 -0.160 0.000 0.995 215 V HN 0.974 nan 8.190 nan 0.000 0.424 216 T N 1.106 115.612 114.554 -0.081 0.000 2.887 216 T HA 0.704 5.053 4.350 -0.001 0.000 0.292 216 T C 1.018 175.677 174.700 -0.068 0.000 1.087 216 T CA -0.018 62.056 62.100 -0.044 0.000 1.009 216 T CB 2.108 70.966 68.868 -0.016 0.000 1.203 216 T HN 0.700 nan 8.240 nan 0.000 0.518 217 A N 0.163 122.966 122.820 -0.028 0.000 2.070 217 A HA 0.202 4.521 4.320 -0.001 0.000 0.220 217 A C 2.401 179.972 177.584 -0.022 0.000 1.159 217 A CA 2.024 54.045 52.037 -0.026 0.000 0.656 217 A CB -1.476 17.527 19.000 0.006 0.000 0.800 217 A HN 1.182 nan 8.150 nan 0.000 0.453 218 K N 0.936 121.327 120.400 -0.016 0.000 2.076 218 K HA -0.120 4.199 4.320 -0.001 0.000 0.204 218 K C 1.421 178.017 176.600 -0.007 0.000 1.051 218 K CA 1.647 57.930 56.287 -0.006 0.000 0.949 218 K CB -0.860 31.640 32.500 -0.001 0.000 0.726 218 K HN 0.825 nan 8.250 nan 0.000 0.443 219 N N -0.287 118.402 118.700 -0.019 0.000 2.236 219 N HA 0.253 4.993 4.740 -0.001 0.000 0.196 219 N C 1.697 177.196 175.510 -0.018 0.000 1.114 219 N CA 0.929 53.973 53.050 -0.009 0.000 0.859 219 N CB 0.218 38.709 38.487 0.005 0.000 0.982 219 N HN 0.320 nan 8.380 nan 0.000 0.493 220 A N 1.530 124.297 122.820 -0.087 0.000 1.865 220 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 220 A C 2.338 180.010 177.584 0.146 0.000 1.191 220 A CA 1.736 53.658 52.037 -0.192 0.000 0.623 220 A CB -0.644 18.166 19.000 -0.317 0.000 0.826 220 A HN 0.304 nan 8.150 nan 0.000 0.444 221 R N 0.100 120.668 120.500 0.113 0.000 2.081 221 R HA -0.109 4.231 4.340 -0.001 0.000 0.235 221 R C 2.334 178.731 176.300 0.161 0.000 1.131 221 R CA 2.590 58.788 56.100 0.162 0.000 0.960 221 R CB -1.196 29.155 30.300 0.084 0.000 0.856 221 R HN 0.645 nan 8.270 nan 0.000 0.436 222 T N -1.599 113.015 114.554 0.100 0.000 2.904 222 T HA -0.037 4.313 4.350 -0.001 0.000 0.267 222 T C 1.991 176.732 174.700 0.067 0.000 1.059 222 T CA 1.164 63.303 62.100 0.066 0.000 1.137 222 T CB -0.319 68.569 68.868 0.032 0.000 0.879 222 T HN 0.204 nan 8.240 nan 0.000 0.467 223 L N -0.778 120.519 121.223 0.123 0.000 2.017 223 L HA 0.003 4.342 4.340 -0.001 0.000 0.208 223 L C 2.623 179.579 176.870 0.142 0.000 1.073 223 L CA 1.662 56.580 54.840 0.130 0.000 0.745 223 L CB -0.704 41.531 42.059 0.293 0.000 0.894 223 L HN 0.206 nan 8.230 nan 0.000 0.432 224 Y N 1.227 121.639 120.300 0.186 0.000 2.352 224 Y HA -0.269 4.280 4.550 -0.001 0.000 0.292 224 Y C 2.726 178.626 175.900 0.000 0.000 1.136 224 Y CA 1.614 59.748 58.100 0.057 0.000 1.227 224 Y CB -0.232 38.295 38.460 0.112 0.000 0.991 224 Y HN 0.349 nan 8.280 nan 0.000 0.545 225 Q N -0.615 119.168 119.800 -0.027 0.000 2.488 225 Q HA -0.043 4.296 4.340 -0.001 0.000 0.211 225 Q C 0.131 176.044 176.000 -0.146 0.000 0.967 225 Q CA 0.259 56.004 55.803 -0.096 0.000 0.926 225 Q CB -0.231 28.506 28.738 -0.002 0.000 0.992 225 Q HN 0.205 nan 8.270 nan 0.000 0.506 226 M N 1.486 120.989 119.600 -0.163 0.000 2.239 226 M HA 0.063 4.543 4.480 -0.001 0.000 0.348 226 M C 1.034 177.219 176.300 -0.191 0.000 1.239 226 M CA 0.212 55.416 55.300 -0.160 0.000 1.114 226 M CB 0.598 33.096 32.600 -0.170 0.000 1.641 226 M HN 0.123 nan 8.290 nan 0.000 0.453 227 R N 2.232 122.656 120.500 -0.127 0.000 2.119 227 R HA -0.151 4.189 4.340 -0.001 0.000 0.246 227 R C 0.501 176.743 176.300 -0.096 0.000 1.146 227 R CA 1.988 58.025 56.100 -0.105 0.000 0.962 227 R CB -0.080 30.184 30.300 -0.060 0.000 0.863 227 R HN 0.690 nan 8.270 nan 0.000 0.442 228 D N -0.742 119.618 120.400 -0.066 0.000 2.462 228 D HA 0.144 4.783 4.640 -0.001 0.000 0.221 228 D C -0.284 176.068 176.300 0.087 0.000 1.173 228 D CA -0.038 53.975 54.000 0.023 0.000 0.831 228 D CB 0.476 41.331 40.800 0.091 0.000 1.001 228 D HN 0.234 nan 8.370 nan 0.000 0.499 229 I N 1.074 121.585 120.570 -0.098 0.000 2.321 229 I HA 0.156 4.325 4.170 -0.001 0.000 0.291 229 I C 0.535 176.558 176.117 -0.155 0.000 0.998 229 I CA -0.255 60.977 61.300 -0.114 0.000 1.227 229 I CB 1.004 38.828 38.000 -0.294 0.000 1.368 229 I HN -0.265 nan 8.210 nan 0.000 0.466 230 N N 4.255 122.971 118.700 0.027 0.000 2.214 230 N HA 0.391 5.130 4.740 -0.001 0.000 0.214 230 N C 0.348 175.924 175.510 0.111 0.000 1.132 230 N CA -0.231 52.879 53.050 0.100 0.000 0.856 230 N CB 1.015 39.572 38.487 0.116 0.000 1.020 230 N HN 0.871 nan 8.380 nan 0.000 0.509 231 G N 0.125 108.843 108.800 -0.135 0.000 2.278 231 G HA2 0.094 4.053 3.960 -0.001 0.000 0.265 231 G HA3 0.094 4.053 3.960 -0.001 0.000 0.265 231 G C -1.935 172.513 174.900 -0.754 0.000 1.329 231 G CA -1.007 43.733 45.100 -0.599 0.000 1.017 231 G HN 0.035 nan 8.290 nan 0.000 0.472 232 F N -0.829 119.240 119.950 0.198 0.000 2.601 232 F HA 0.753 5.279 4.527 -0.001 0.000 0.309 232 F C -0.371 175.506 175.800 0.129 0.000 1.089 232 F CA -0.890 57.224 58.000 0.189 0.000 0.940 232 F CB 2.198 41.313 39.000 0.192 0.000 1.273 232 F HN 0.493 nan 8.300 nan 0.000 0.450 233 L N 3.271 124.660 121.223 0.278 0.000 2.295 233 L HA 0.739 5.078 4.340 -0.001 0.000 0.281 233 L C -1.240 175.702 176.870 0.120 0.000 1.018 233 L CA -0.494 54.439 54.840 0.154 0.000 0.841 233 L CB 1.031 43.141 42.059 0.085 0.000 1.218 233 L HN 0.422 nan 8.230 nan 0.000 0.424 234 V N 5.755 125.742 119.914 0.122 0.000 2.439 234 V HA 0.591 4.710 4.120 -0.001 0.000 0.282 234 V C 1.073 177.163 176.094 -0.007 0.000 1.039 234 V CA 0.159 62.500 62.300 0.068 0.000 0.913 234 V CB 0.877 32.789 31.823 0.148 0.000 0.983 234 V HN 0.885 nan 8.190 nan 0.000 0.460 235 G N 3.352 112.147 108.800 -0.009 0.000 2.948 235 G HA2 0.184 4.144 3.960 -0.001 0.000 0.174 235 G HA3 0.184 4.144 3.960 -0.001 0.000 0.174 235 G C 1.426 176.320 174.900 -0.010 0.000 1.839 235 G CA 0.555 45.648 45.100 -0.012 0.000 0.908 235 G HN 0.925 nan 8.290 nan 0.000 0.419 236 G N 0.594 109.385 108.800 -0.014 0.000 2.440 236 G HA2 0.027 3.986 3.960 -0.001 0.000 0.218 236 G HA3 0.027 3.986 3.960 -0.001 0.000 0.218 236 G C 1.966 176.858 174.900 -0.013 0.000 1.154 236 G CA 1.787 46.876 45.100 -0.019 0.000 0.767 236 G HN 0.837 nan 8.290 nan 0.000 0.552 237 A N 0.971 123.795 122.820 0.006 0.000 2.121 237 A HA 0.083 4.402 4.320 -0.001 0.000 0.218 237 A C 2.591 180.218 177.584 0.072 0.000 1.154 237 A CA 2.094 54.157 52.037 0.043 0.000 0.679 237 A CB -0.444 18.594 19.000 0.063 0.000 0.795 237 A HN 0.732 nan 8.150 nan 0.000 0.458 238 S N -0.796 114.886 115.700 -0.031 0.000 2.527 238 S HA 0.142 4.611 4.470 -0.001 0.000 0.222 238 S C 1.110 175.694 174.600 -0.027 0.000 0.985 238 S CA 0.513 58.533 58.200 -0.300 0.000 0.921 238 S CB -0.372 62.517 63.200 -0.519 0.000 0.772 238 S HN 0.392 nan 8.310 nan 0.000 0.529 239 L N 0.461 121.646 121.223 -0.064 0.000 2.685 239 L HA 0.437 4.776 4.340 -0.001 0.000 0.233 239 L C 0.151 176.934 176.870 -0.146 0.000 1.173 239 L CA -0.022 54.671 54.840 -0.245 0.000 0.961 239 L CB -0.055 41.845 42.059 -0.266 0.000 1.217 239 L HN 0.112 nan 8.230 nan 0.000 0.478 240 K N -0.979 119.413 120.400 -0.014 0.000 2.443 240 K HA 0.381 4.700 4.320 -0.001 0.000 0.251 240 K C -1.942 174.720 176.600 0.103 0.000 0.972 240 K CA -1.791 54.507 56.287 0.019 0.000 0.833 240 K CB 1.916 34.432 32.500 0.026 0.000 1.317 240 K HN -0.419 nan 8.250 nan 0.000 0.441 241 P HA -0.262 nan 4.420 nan 0.000 0.218 241 P C 0.464 177.852 177.300 0.146 0.000 1.146 241 P CA 1.320 64.484 63.100 0.106 0.000 0.813 241 P CB 0.119 31.852 31.700 0.055 0.000 0.778 242 E N -1.787 118.492 120.200 0.130 0.000 2.409 242 E HA -0.181 4.168 4.350 -0.001 0.000 0.198 242 E C 1.590 178.299 176.600 0.182 0.000 1.024 242 E CA 0.228 56.702 56.400 0.123 0.000 0.861 242 E CB -1.106 28.642 29.700 0.081 0.000 0.788 242 E HN 0.131 nan 8.360 nan 0.000 0.521 243 F N 2.073 122.075 119.950 0.087 0.000 2.202 243 F HA -0.187 4.340 4.527 -0.000 0.000 0.301 243 F C 1.897 177.785 175.800 0.146 0.000 1.082 243 F CA 0.861 58.930 58.000 0.115 0.000 1.313 243 F CB -0.263 38.851 39.000 0.190 0.000 1.024 243 F HN -0.106 nan 8.300 nan 0.000 0.495 244 V N 0.039 120.045 119.914 0.154 0.000 2.332 244 V HA -0.296 3.823 4.120 -0.001 0.000 0.248 244 V C 2.206 178.362 176.094 0.102 0.000 1.055 244 V CA 2.261 64.678 62.300 0.196 0.000 1.038 244 V CB -0.664 31.311 31.823 0.253 0.000 0.651 244 V HN 0.188 nan 8.190 nan 0.000 0.450 245 E N -0.234 120.003 120.200 0.061 0.000 2.216 245 E HA -0.015 4.334 4.350 -0.001 0.000 0.192 245 E C 1.964 178.537 176.600 -0.045 0.000 0.988 245 E CA 0.679 57.098 56.400 0.031 0.000 0.834 245 E CB -0.288 29.433 29.700 0.035 0.000 0.772 245 E HN 0.576 nan 8.360 nan 0.000 0.479 246 I N 0.406 120.914 120.570 -0.103 0.000 2.142 246 I HA -0.265 3.904 4.170 -0.001 0.000 0.240 246 I C 2.021 178.004 176.117 -0.222 0.000 1.078 246 I CA 1.025 62.219 61.300 -0.176 0.000 1.343 246 I CB -0.287 37.633 38.000 -0.133 0.000 1.046 246 I HN 0.082 nan 8.210 nan 0.000 0.405 247 I N 0.335 120.622 120.570 -0.473 0.000 2.118 247 I HA -0.304 3.865 4.170 -0.001 0.000 0.241 247 I C 2.542 178.485 176.117 -0.290 0.000 1.070 247 I CA 1.346 62.302 61.300 -0.574 0.000 1.327 247 I CB -0.591 36.723 38.000 -1.143 0.000 1.034 247 I HN 0.242 nan 8.210 nan 0.000 0.405 248 E N 0.941 121.068 120.200 -0.122 0.000 2.171 248 E HA -0.207 4.143 4.350 -0.001 0.000 0.197 248 E C 2.158 178.701 176.600 -0.095 0.000 0.997 248 E CA 1.392 57.806 56.400 0.025 0.000 0.810 248 E CB -0.227 29.534 29.700 0.101 0.000 0.738 248 E HN 0.540 nan 8.360 nan 0.000 0.467 249 A N 0.670 123.441 122.820 -0.081 0.000 2.239 249 A HA -0.055 4.265 4.320 -0.001 0.000 0.209 249 A C 1.959 179.432 177.584 -0.186 0.000 1.171 249 A CA 1.457 53.462 52.037 -0.053 0.000 0.768 249 A CB -0.489 18.536 19.000 0.041 0.000 0.790 249 A HN 0.267 nan 8.150 nan 0.000 0.478 250 T N -2.954 111.352 114.554 -0.413 0.000 3.086 250 T HA 0.213 4.563 4.350 -0.001 0.000 0.250 250 T C 0.712 174.886 174.700 -0.877 0.000 1.074 250 T CA -0.004 61.467 62.100 -1.048 0.000 0.988 250 T CB -0.101 68.377 68.868 -0.651 0.000 0.988 250 T HN 0.445 nan 8.240 nan 0.000 0.530 251 K N 0.000 119.941 120.400 -0.764 0.000 2.780 251 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 251 K CA 0.000 55.780 56.287 -0.845 0.000 0.838 251 K CB 0.000 32.058 32.500 -0.737 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543