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 3fte_1_A DATA FIRST_RESID 14 DATA SEQUENCE VSEGVLKKIA EELNIEEGNT VVEVGGGTGN LTKVLLQHPL KKLYVIELDR DATA SEQUENCE EMVENLKSIG DERLEVINED ASKFPFcSLG KELKVVGNLP YNVASLIIEN DATA SEQUENCE TVYNKDcVPL AVFMVQKEVA EKLQGKKDTG WLSVFVRTFY DVNYVMTVPP DATA SEQUENCE RFFVPPPKVQ SAVIKLVKNE KFPVKDLKNY KKFLTKIFQN RRKVLRKKIP DATA SEQUENCE EELLKEAGIN PDARVEQLSL EDFFKLYRLI EDS 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 14 V HA 0.000 nan 4.120 nan 0.000 0.244 14 V C 0.000 176.183 176.094 0.148 0.000 1.182 14 V CA 0.000 62.339 62.300 0.065 0.000 1.235 14 V CB 0.000 31.869 31.823 0.076 0.000 1.184 15 S N 0.919 116.669 115.700 0.083 0.000 2.481 15 S HA -0.101 4.364 4.470 -0.007 0.000 0.231 15 S C 1.756 176.383 174.600 0.045 0.000 0.996 15 S CA 1.512 59.752 58.200 0.066 0.000 0.942 15 S CB 0.153 63.392 63.200 0.064 0.000 0.768 15 S HN 0.835 nan 8.310 nan 0.000 0.520 16 E N 1.379 121.607 120.200 0.047 0.000 2.068 16 E HA -0.166 4.179 4.350 -0.007 0.000 0.207 16 E C 2.250 178.861 176.600 0.019 0.000 1.032 16 E CA 1.599 58.019 56.400 0.032 0.000 0.839 16 E CB -0.869 28.850 29.700 0.032 0.000 0.758 16 E HN 0.505 nan 8.360 nan 0.000 0.457 17 G N -0.020 108.792 108.800 0.020 0.000 2.414 17 G HA2 -0.245 3.710 3.960 -0.007 0.000 0.215 17 G HA3 -0.245 3.710 3.960 -0.007 0.000 0.215 17 G C 1.763 176.625 174.900 -0.064 0.000 1.188 17 G CA 0.777 45.866 45.100 -0.018 0.000 0.783 17 G HN 0.266 nan 8.290 nan 0.000 0.537 18 V N 0.680 120.534 119.914 -0.101 0.000 2.407 18 V HA -0.041 4.075 4.120 -0.007 0.000 0.248 18 V C 2.862 178.913 176.094 -0.072 0.000 1.055 18 V CA 1.579 63.792 62.300 -0.145 0.000 1.049 18 V CB -0.208 31.487 31.823 -0.214 0.000 0.662 18 V HN 0.399 nan 8.190 nan 0.000 0.455 19 L N -0.714 120.492 121.223 -0.029 0.000 2.156 19 L HA -0.126 4.209 4.340 -0.007 0.000 0.208 19 L C 2.594 179.460 176.870 -0.007 0.000 1.095 19 L CA 1.450 56.285 54.840 -0.008 0.000 0.770 19 L CB -0.548 41.520 42.059 0.014 0.000 0.914 19 L HN 0.273 nan 8.230 nan 0.000 0.439 20 K N 0.301 120.700 120.400 -0.001 0.000 2.026 20 K HA -0.227 4.089 4.320 -0.007 0.000 0.208 20 K C 2.142 178.741 176.600 -0.001 0.000 1.048 20 K CA 1.272 57.572 56.287 0.021 0.000 0.929 20 K CB -0.086 32.426 32.500 0.021 0.000 0.713 20 K HN -0.042 nan 8.250 nan 0.000 0.439 21 K N 1.515 121.894 120.400 -0.035 0.000 2.152 21 K HA -0.100 4.216 4.320 -0.007 0.000 0.206 21 K C 1.700 178.260 176.600 -0.067 0.000 1.048 21 K CA 1.128 57.383 56.287 -0.053 0.000 0.933 21 K CB -0.120 32.331 32.500 -0.082 0.000 0.721 21 K HN 0.119 nan 8.250 nan 0.000 0.447 22 I N -0.313 120.214 120.570 -0.071 0.000 2.233 22 I HA -0.185 3.981 4.170 -0.007 0.000 0.243 22 I C 2.274 178.318 176.117 -0.123 0.000 1.093 22 I CA 1.036 62.281 61.300 -0.091 0.000 1.380 22 I CB -0.419 37.537 38.000 -0.074 0.000 1.067 22 I HN 0.181 nan 8.210 nan 0.000 0.413 23 A N 0.684 123.425 122.820 -0.132 0.000 1.902 23 A HA -0.232 4.084 4.320 -0.007 0.000 0.217 23 A C 2.198 179.603 177.584 -0.298 0.000 1.181 23 A CA 1.735 53.606 52.037 -0.277 0.000 0.623 23 A CB -0.668 18.147 19.000 -0.307 0.000 0.818 23 A HN 0.426 nan 8.150 nan 0.000 0.443 24 E N -0.877 119.253 120.200 -0.116 0.000 2.130 24 E HA -0.256 4.089 4.350 -0.007 0.000 0.196 24 E C 2.003 178.562 176.600 -0.068 0.000 0.998 24 E CA 1.487 57.865 56.400 -0.035 0.000 0.806 24 E CB -0.086 29.616 29.700 0.004 0.000 0.738 24 E HN 0.635 nan 8.360 nan 0.000 0.459 25 E N 0.469 120.614 120.200 -0.091 0.000 2.216 25 E HA -0.052 4.294 4.350 -0.007 0.000 0.192 25 E C 1.782 178.321 176.600 -0.102 0.000 0.988 25 E CA 0.391 56.739 56.400 -0.086 0.000 0.834 25 E CB 0.012 29.657 29.700 -0.092 0.000 0.772 25 E HN 0.196 nan 8.360 nan 0.000 0.479 26 L N 0.396 121.536 121.223 -0.138 0.000 2.191 26 L HA -0.111 4.224 4.340 -0.007 0.000 0.212 26 L C -0.091 176.715 176.870 -0.106 0.000 1.103 26 L CA 0.442 55.198 54.840 -0.140 0.000 0.769 26 L CB -0.466 41.486 42.059 -0.179 0.000 0.908 26 L HN 0.122 nan 8.230 nan 0.000 0.438 27 N N 0.773 119.416 118.700 -0.095 0.000 2.537 27 N HA -0.179 4.557 4.740 -0.007 0.000 0.286 27 N C -1.001 174.486 175.510 -0.039 0.000 1.245 27 N CA 0.650 53.671 53.050 -0.048 0.000 0.704 27 N CB -1.228 37.241 38.487 -0.031 0.000 0.910 27 N HN 0.096 nan 8.380 nan 0.000 0.542 28 I N 1.384 121.937 120.570 -0.029 0.000 2.325 28 I HA 0.199 4.365 4.170 -0.007 0.000 0.291 28 I C 1.186 177.325 176.117 0.037 0.000 1.019 28 I CA -0.280 61.018 61.300 -0.004 0.000 1.302 28 I CB 0.841 38.836 38.000 -0.008 0.000 1.401 28 I HN 0.246 nan 8.210 nan 0.000 0.485 29 E N 5.270 125.482 120.200 0.021 0.000 2.450 29 E HA 0.325 4.671 4.350 -0.007 0.000 0.248 29 E C 0.511 177.124 176.600 0.021 0.000 0.930 29 E CA -0.681 55.733 56.400 0.022 0.000 0.854 29 E CB 0.640 30.348 29.700 0.013 0.000 1.355 29 E HN 0.561 nan 8.360 nan 0.000 0.402 30 E N 0.513 120.723 120.200 0.017 0.000 2.026 30 E HA -0.164 4.181 4.350 -0.007 0.000 0.206 30 E C 1.300 177.909 176.600 0.016 0.000 1.028 30 E CA 1.812 58.221 56.400 0.015 0.000 0.845 30 E CB -0.670 29.037 29.700 0.011 0.000 0.772 30 E HN 0.649 nan 8.360 nan 0.000 0.462 31 G N 0.711 109.521 108.800 0.016 0.000 3.474 31 G HA2 0.005 3.961 3.960 -0.007 0.000 0.269 31 G HA3 0.005 3.961 3.960 -0.007 0.000 0.269 31 G C -0.462 174.453 174.900 0.025 0.000 1.339 31 G CA -0.370 44.742 45.100 0.020 0.000 1.258 31 G HN 0.063 nan 8.290 nan 0.000 0.560 32 N N 0.912 119.627 118.700 0.024 0.000 2.419 32 N HA 0.322 5.057 4.740 -0.007 0.000 0.264 32 N C -0.203 175.330 175.510 0.038 0.000 1.031 32 N CA 0.058 53.123 53.050 0.025 0.000 0.951 32 N CB 1.245 39.740 38.487 0.014 0.000 1.101 32 N HN -0.051 nan 8.380 nan 0.000 0.488 33 T N 0.961 115.550 114.554 0.059 0.000 2.806 33 T HA 0.414 4.760 4.350 -0.007 0.000 0.290 33 T C -0.246 174.511 174.700 0.094 0.000 0.966 33 T CA -0.515 61.646 62.100 0.102 0.000 1.060 33 T CB 1.178 70.139 68.868 0.156 0.000 0.927 33 T HN 0.185 nan 8.240 nan 0.000 0.485 34 V N 4.339 124.316 119.914 0.104 0.000 2.623 34 V HA 0.621 4.737 4.120 -0.007 0.000 0.304 34 V C -1.145 175.026 176.094 0.129 0.000 1.054 34 V CA -0.642 61.702 62.300 0.074 0.000 0.882 34 V CB 1.677 33.505 31.823 0.010 0.000 1.002 34 V HN 0.721 nan 8.190 nan 0.000 0.424 35 V N 6.425 126.420 119.914 0.136 0.000 2.347 35 V HA 0.496 4.611 4.120 -0.007 0.000 0.280 35 V C 0.198 176.364 176.094 0.120 0.000 1.021 35 V CA -0.505 61.905 62.300 0.183 0.000 0.847 35 V CB 1.483 33.454 31.823 0.247 0.000 0.990 35 V HN 0.965 nan 8.190 nan 0.000 0.444 36 E N 3.937 124.196 120.200 0.099 0.000 2.283 36 E HA 0.530 4.876 4.350 -0.007 0.000 0.278 36 E C -0.929 175.727 176.600 0.094 0.000 1.027 36 E CA -0.453 55.992 56.400 0.075 0.000 0.843 36 E CB 1.800 31.526 29.700 0.043 0.000 1.062 36 E HN 0.653 nan 8.360 nan 0.000 0.401 37 V N 0.663 120.652 119.914 0.126 0.000 2.604 37 V HA 0.735 4.851 4.120 -0.007 0.000 0.305 37 V C 0.293 176.432 176.094 0.074 0.000 1.043 37 V CA -0.196 62.176 62.300 0.120 0.000 0.888 37 V CB 1.124 33.080 31.823 0.222 0.000 0.995 37 V HN 0.877 nan 8.190 nan 0.000 0.429 38 G N 2.698 111.512 108.800 0.023 0.000 2.438 38 G HA2 0.076 4.032 3.960 -0.007 0.000 0.272 38 G HA3 0.076 4.032 3.960 -0.007 0.000 0.272 38 G C 0.478 175.377 174.900 -0.002 0.000 0.991 38 G CA 0.308 45.404 45.100 -0.006 0.000 1.348 38 G HN 1.749 nan 8.290 nan 0.000 0.483 39 G N 0.339 109.137 108.800 -0.004 0.000 3.152 39 G HA2 0.644 4.600 3.960 -0.007 0.000 0.157 39 G HA3 0.644 4.600 3.960 -0.007 0.000 0.157 39 G C 1.534 176.431 174.900 -0.006 0.000 1.786 39 G CA 1.138 46.239 45.100 0.002 0.000 1.055 39 G HN 2.256 nan 8.290 nan 0.000 0.528 40 G N -2.769 106.030 108.800 -0.002 0.000 2.144 40 G HA2 -0.132 3.824 3.960 -0.007 0.000 0.218 40 G HA3 -0.132 3.824 3.960 -0.007 0.000 0.218 40 G C 0.724 175.630 174.900 0.011 0.000 0.988 40 G CA 1.355 46.454 45.100 -0.002 0.000 0.659 40 G HN 1.158 nan 8.290 nan 0.000 0.522 41 T N -2.121 112.444 114.554 0.018 0.000 3.115 41 T HA 0.495 4.840 4.350 -0.007 0.000 0.256 41 T C 2.270 176.985 174.700 0.025 0.000 0.970 41 T CA 1.881 63.998 62.100 0.029 0.000 1.010 41 T CB 0.482 69.376 68.868 0.043 0.000 1.151 41 T HN 1.921 nan 8.240 nan 0.000 0.479 42 G N 2.851 111.663 108.800 0.020 0.000 3.400 42 G HA2 -0.364 3.591 3.960 -0.007 0.000 0.209 42 G HA3 -0.364 3.591 3.960 -0.007 0.000 0.209 42 G C 0.973 175.884 174.900 0.018 0.000 1.411 42 G CA 0.571 45.681 45.100 0.016 0.000 0.917 42 G HN 0.574 nan 8.290 nan 0.000 0.570 43 N N 2.341 121.055 118.700 0.023 0.000 2.430 43 N HA 0.036 4.772 4.740 -0.007 0.000 0.186 43 N C 2.126 177.650 175.510 0.025 0.000 1.032 43 N CA 1.902 54.966 53.050 0.024 0.000 0.893 43 N CB -0.660 37.843 38.487 0.028 0.000 0.957 43 N HN 0.635 nan 8.380 nan 0.000 0.442 44 L N 0.132 121.370 121.223 0.025 0.000 1.989 44 L HA -0.162 4.173 4.340 -0.007 0.000 0.211 44 L C 2.242 179.123 176.870 0.018 0.000 1.071 44 L CA 1.921 56.775 54.840 0.023 0.000 0.749 44 L CB -1.091 40.983 42.059 0.025 0.000 0.890 44 L HN 0.217 nan 8.230 nan 0.000 0.431 45 T N -1.060 113.503 114.554 0.015 0.000 2.821 45 T HA -0.200 4.145 4.350 -0.007 0.000 0.267 45 T C 1.873 176.582 174.700 0.015 0.000 1.046 45 T CA 1.154 63.261 62.100 0.010 0.000 1.139 45 T CB -0.133 68.737 68.868 0.004 0.000 0.871 45 T HN 0.219 nan 8.240 nan 0.000 0.454 46 K N 1.093 121.503 120.400 0.016 0.000 2.044 46 K HA -0.158 4.158 4.320 -0.007 0.000 0.210 46 K C 2.365 178.982 176.600 0.029 0.000 1.049 46 K CA 1.907 58.205 56.287 0.017 0.000 0.927 46 K CB -0.384 32.125 32.500 0.015 0.000 0.713 46 K HN 0.385 nan 8.250 nan 0.000 0.443 47 V N -1.099 118.839 119.914 0.039 0.000 2.667 47 V HA -0.109 4.007 4.120 -0.007 0.000 0.252 47 V C 2.041 178.209 176.094 0.123 0.000 1.065 47 V CA 1.156 63.495 62.300 0.066 0.000 1.083 47 V CB -0.495 31.362 31.823 0.057 0.000 0.692 47 V HN 0.214 nan 8.190 nan 0.000 0.468 48 L N -0.403 120.867 121.223 0.078 0.000 2.109 48 L HA 0.038 4.374 4.340 -0.007 0.000 0.207 48 L C 2.490 179.423 176.870 0.105 0.000 1.086 48 L CA 1.348 56.232 54.840 0.074 0.000 0.760 48 L CB -0.358 41.706 42.059 0.009 0.000 0.910 48 L HN 0.289 nan 8.230 nan 0.000 0.437 49 L N -0.534 120.725 121.223 0.060 0.000 2.622 49 L HA -0.146 4.189 4.340 -0.007 0.000 0.233 49 L C 1.993 178.885 176.870 0.036 0.000 1.156 49 L CA 0.543 55.406 54.840 0.037 0.000 0.866 49 L CB -0.279 41.786 42.059 0.010 0.000 0.980 49 L HN 0.345 nan 8.230 nan 0.000 0.448 50 Q N -1.496 118.336 119.800 0.053 0.000 2.403 50 Q HA 0.073 4.409 4.340 -0.007 0.000 0.203 50 Q C 0.103 176.030 176.000 -0.122 0.000 0.932 50 Q CA 0.240 56.026 55.803 -0.028 0.000 0.945 50 Q CB 0.298 29.007 28.738 -0.048 0.000 1.045 50 Q HN 0.499 nan 8.270 nan 0.000 0.511 51 H N 0.544 119.604 119.070 -0.016 0.000 2.502 51 H HA 0.195 4.748 4.556 -0.005 0.000 0.338 51 H C -2.175 173.144 175.328 -0.016 0.000 1.155 51 H CA -2.333 53.705 56.048 -0.016 0.000 1.237 51 H CB 1.373 31.125 29.762 -0.018 0.000 1.534 51 H HN -0.077 nan 8.280 nan 0.000 0.523 52 P HA 0.010 nan 4.420 nan 0.000 0.259 52 P C -0.298 177.030 177.300 0.047 0.000 1.635 52 P CA -0.072 63.056 63.100 0.045 0.000 1.199 52 P CB -0.313 31.406 31.700 0.032 0.000 1.850 53 L N 2.661 123.906 121.223 0.037 0.000 2.488 53 L HA 0.346 4.682 4.340 -0.007 0.000 0.249 53 L C 1.888 178.764 176.870 0.009 0.000 1.151 53 L CA 0.316 55.170 54.840 0.022 0.000 0.806 53 L CB 0.171 42.236 42.059 0.010 0.000 1.261 53 L HN 0.138 nan 8.230 nan 0.000 0.484 54 K N -0.582 119.821 120.400 0.005 0.000 2.418 54 K HA 0.291 4.606 4.320 -0.007 0.000 0.208 54 K C -0.322 176.265 176.600 -0.022 0.000 1.261 54 K CA 0.177 56.465 56.287 0.002 0.000 0.874 54 K CB 0.622 33.133 32.500 0.019 0.000 1.451 54 K HN 0.403 nan 8.250 nan 0.000 0.466 55 K N 1.034 121.417 120.400 -0.028 0.000 2.513 55 K HA 0.370 4.686 4.320 -0.007 0.000 0.251 55 K C -1.881 174.617 176.600 -0.171 0.000 0.939 55 K CA -0.572 55.639 56.287 -0.126 0.000 0.793 55 K CB 2.487 34.939 32.500 -0.080 0.000 1.241 55 K HN 0.039 nan 8.250 nan 0.000 0.431 56 L N 3.507 124.540 121.223 -0.316 0.000 2.356 56 L HA 0.521 4.857 4.340 -0.007 0.000 0.277 56 L C -1.750 174.891 176.870 -0.381 0.000 0.996 56 L CA -0.644 54.065 54.840 -0.218 0.000 0.822 56 L CB 0.898 42.897 42.059 -0.100 0.000 1.256 56 L HN 0.574 nan 8.230 nan 0.000 0.413 57 Y N 4.125 124.427 120.300 0.003 0.000 2.328 57 Y HA 0.498 5.040 4.550 -0.014 0.000 0.333 57 Y C -0.206 175.674 175.900 -0.034 0.000 0.958 57 Y CA -0.911 57.178 58.100 -0.019 0.000 1.167 57 Y CB 1.845 40.292 38.460 -0.022 0.000 1.151 57 Y HN 0.170 nan 8.280 nan 0.000 0.470 58 V N 5.487 125.444 119.914 0.071 0.000 2.432 58 V HA 0.302 4.418 4.120 -0.007 0.000 0.275 58 V C 0.122 176.203 176.094 -0.021 0.000 1.043 58 V CA -0.659 61.656 62.300 0.024 0.000 0.925 58 V CB 0.964 32.790 31.823 0.005 0.000 0.985 58 V HN 0.616 nan 8.190 nan 0.000 0.466 59 I N 4.437 124.973 120.570 -0.056 0.000 2.307 59 I HA 0.434 4.600 4.170 -0.007 0.000 0.287 59 I C -0.152 175.916 176.117 -0.081 0.000 1.054 59 I CA -0.220 60.995 61.300 -0.141 0.000 1.218 59 I CB 1.159 39.000 38.000 -0.265 0.000 1.398 59 I HN 0.629 nan 8.210 nan 0.000 0.475 60 E N 5.552 125.711 120.200 -0.068 0.000 2.199 60 E HA 0.359 4.705 4.350 -0.007 0.000 0.265 60 E C -0.089 176.488 176.600 -0.038 0.000 0.882 60 E CA -0.553 55.822 56.400 -0.041 0.000 0.759 60 E CB 1.706 31.391 29.700 -0.025 0.000 1.148 60 E HN 0.431 nan 8.360 nan 0.000 0.412 61 L N 2.328 123.531 121.223 -0.033 0.000 2.141 61 L HA 0.077 4.412 4.340 -0.007 0.000 0.209 61 L C 0.769 177.629 176.870 -0.018 0.000 1.094 61 L CA 1.047 55.872 54.840 -0.025 0.000 0.763 61 L CB -0.394 41.650 42.059 -0.026 0.000 0.908 61 L HN 0.594 nan 8.230 nan 0.000 0.437 62 D N -0.547 119.842 120.400 -0.017 0.000 2.350 62 D HA 0.061 4.697 4.640 -0.007 0.000 0.249 62 D C 1.080 177.375 176.300 -0.008 0.000 1.119 62 D CA 0.122 54.115 54.000 -0.011 0.000 0.886 62 D CB 0.855 41.648 40.800 -0.010 0.000 1.195 62 D HN -0.010 nan 8.370 nan 0.000 0.437 63 R N 2.201 122.698 120.500 -0.005 0.000 2.299 63 R HA 0.051 4.386 4.340 -0.007 0.000 0.197 63 R C 1.031 177.331 176.300 -0.001 0.000 0.971 63 R CA 0.560 56.659 56.100 -0.002 0.000 1.030 63 R CB 0.426 30.726 30.300 -0.000 0.000 0.932 63 R HN 0.568 nan 8.270 nan 0.000 0.477 64 E N -0.034 120.166 120.200 -0.002 0.000 2.251 64 E HA -0.018 4.328 4.350 -0.007 0.000 0.194 64 E C 1.573 178.173 176.600 -0.000 0.000 0.964 64 E CA 0.345 56.744 56.400 -0.000 0.000 0.868 64 E CB 0.137 29.837 29.700 0.001 0.000 0.828 64 E HN 0.029 nan 8.360 nan 0.000 0.481 65 M N 0.903 120.502 119.600 -0.002 0.000 2.200 65 M HA -0.067 4.409 4.480 -0.007 0.000 0.265 65 M C 2.182 178.480 176.300 -0.003 0.000 1.066 65 M CA 0.818 56.117 55.300 -0.002 0.000 1.127 65 M CB 0.028 32.625 32.600 -0.004 0.000 1.379 65 M HN 0.053 nan 8.290 nan 0.000 0.420 66 V N 0.301 120.212 119.914 -0.004 0.000 2.469 66 V HA -0.284 3.832 4.120 -0.007 0.000 0.251 66 V C 1.707 177.800 176.094 -0.002 0.000 1.064 66 V CA 2.239 64.537 62.300 -0.004 0.000 1.066 66 V CB -0.482 31.339 31.823 -0.005 0.000 0.667 66 V HN 0.593 nan 8.190 nan 0.000 0.461 67 E N -0.085 120.115 120.200 -0.001 0.000 2.338 67 E HA -0.135 4.211 4.350 -0.007 0.000 0.197 67 E C 1.062 177.662 176.600 -0.000 0.000 1.007 67 E CA 0.753 57.153 56.400 0.000 0.000 0.849 67 E CB -0.174 29.526 29.700 0.001 0.000 0.774 67 E HN 0.555 nan 8.360 nan 0.000 0.506 68 N N 1.068 119.767 118.700 -0.000 0.000 2.416 68 N HA -0.006 4.730 4.740 -0.007 0.000 0.215 68 N C 1.110 176.619 175.510 -0.001 0.000 1.208 68 N CA 0.070 53.120 53.050 0.000 0.000 0.834 68 N CB -0.037 38.451 38.487 0.002 0.000 1.072 68 N HN 0.294 nan 8.380 nan 0.000 0.472 69 L N -2.442 118.779 121.223 -0.003 0.000 2.554 69 L HA 0.250 4.585 4.340 -0.007 0.000 0.226 69 L C 0.605 177.472 176.870 -0.005 0.000 1.137 69 L CA 0.556 55.392 54.840 -0.006 0.000 0.863 69 L CB 0.085 42.140 42.059 -0.007 0.000 0.985 69 L HN -0.112 nan 8.230 nan 0.000 0.451 70 K N 0.863 121.261 120.400 -0.003 0.000 2.745 70 K HA 0.197 4.512 4.320 -0.007 0.000 0.223 70 K C 0.984 177.583 176.600 -0.002 0.000 1.057 70 K CA 0.019 56.305 56.287 -0.003 0.000 1.217 70 K CB 0.393 32.893 32.500 -0.001 0.000 0.993 70 K HN 0.377 nan 8.250 nan 0.000 0.478 71 S N 0.882 116.580 115.700 -0.002 0.000 2.315 71 S HA 0.045 4.510 4.470 -0.007 0.000 0.211 71 S C 1.955 176.553 174.600 -0.003 0.000 1.029 71 S CA 0.729 58.928 58.200 -0.002 0.000 0.956 71 S CB 0.071 63.271 63.200 -0.001 0.000 0.918 71 S HN 0.503 nan 8.310 nan 0.000 0.470 72 I N -2.494 118.073 120.570 -0.005 0.000 4.124 72 I HA 0.486 4.652 4.170 -0.007 0.000 0.311 72 I C 1.184 177.296 176.117 -0.008 0.000 1.259 72 I CA 0.275 61.572 61.300 -0.006 0.000 1.315 72 I CB -0.461 37.535 38.000 -0.006 0.000 1.223 72 I HN 0.408 nan 8.210 nan 0.000 0.441 73 G N 3.366 112.160 108.800 -0.010 0.000 2.314 73 G HA2 -0.326 3.630 3.960 -0.007 0.000 0.292 73 G HA3 -0.326 3.630 3.960 -0.007 0.000 0.292 73 G C -0.263 174.627 174.900 -0.015 0.000 1.059 73 G CA 0.705 45.798 45.100 -0.012 0.000 0.982 73 G HN 0.757 nan 8.290 nan 0.000 0.505 74 D N -0.285 120.104 120.400 -0.018 0.000 2.401 74 D HA 0.290 4.926 4.640 -0.007 0.000 0.254 74 D C 0.750 177.033 176.300 -0.029 0.000 1.192 74 D CA -0.134 53.853 54.000 -0.021 0.000 0.885 74 D CB 0.489 41.276 40.800 -0.021 0.000 1.147 74 D HN 0.365 nan 8.370 nan 0.000 0.478 75 E N 3.904 124.089 120.200 -0.026 0.000 1.999 75 E HA 0.078 4.423 4.350 -0.007 0.000 0.296 75 E C 0.396 176.972 176.600 -0.039 0.000 1.187 75 E CA -0.001 56.381 56.400 -0.030 0.000 1.229 75 E CB 0.029 29.716 29.700 -0.021 0.000 1.131 75 E HN 0.473 nan 8.360 nan 0.000 0.478 76 R N 2.696 123.161 120.500 -0.058 0.000 2.395 76 R HA 0.193 4.529 4.340 -0.007 0.000 0.280 76 R C -0.747 175.479 176.300 -0.123 0.000 0.742 76 R CA -0.188 55.867 56.100 -0.075 0.000 0.969 76 R CB 0.361 30.630 30.300 -0.052 0.000 1.679 76 R HN 0.380 nan 8.270 nan 0.000 0.480 77 L N 0.397 121.546 121.223 -0.124 0.000 2.331 77 L HA 0.540 4.876 4.340 -0.007 0.000 0.268 77 L C -0.722 176.024 176.870 -0.207 0.000 1.015 77 L CA -0.474 54.267 54.840 -0.165 0.000 0.807 77 L CB 1.763 43.765 42.059 -0.095 0.000 1.293 77 L HN -0.033 nan 8.230 nan 0.000 0.451 78 E N 1.657 121.710 120.200 -0.245 0.000 2.640 78 E HA 0.178 4.524 4.350 -0.007 0.000 0.360 78 E C -1.739 174.864 176.600 0.005 0.000 1.014 78 E CA -0.290 56.031 56.400 -0.132 0.000 0.757 78 E CB 1.536 31.124 29.700 -0.187 0.000 1.565 78 E HN 0.264 nan 8.360 nan 0.000 0.381 79 V N 5.188 125.108 119.914 0.010 0.000 2.508 79 V HA 0.299 4.415 4.120 -0.007 0.000 0.281 79 V C 0.880 176.997 176.094 0.037 0.000 1.041 79 V CA -0.233 62.080 62.300 0.022 0.000 1.016 79 V CB 0.282 32.106 31.823 0.001 0.000 0.984 79 V HN 0.435 nan 8.190 nan 0.000 0.478 80 I N 2.367 122.945 120.570 0.013 0.000 2.382 80 I HA 0.444 4.610 4.170 -0.007 0.000 0.285 80 I C 1.093 177.173 176.117 -0.062 0.000 1.007 80 I CA -0.558 60.731 61.300 -0.018 0.000 1.142 80 I CB 1.126 39.085 38.000 -0.069 0.000 1.289 80 I HN 0.708 nan 8.210 nan 0.000 0.453 81 N N 4.252 122.943 118.700 -0.015 0.000 2.609 81 N HA -0.031 4.705 4.740 -0.007 0.000 0.190 81 N C 0.065 175.568 175.510 -0.013 0.000 1.157 81 N CA -0.105 52.937 53.050 -0.014 0.000 0.918 81 N CB 0.270 38.759 38.487 0.003 0.000 0.978 81 N HN 0.719 nan 8.380 nan 0.000 0.448 82 E N 0.879 121.070 120.200 -0.016 0.000 2.620 82 E HA 0.116 4.461 4.350 -0.007 0.000 0.255 82 E C -0.865 175.722 176.600 -0.021 0.000 1.346 82 E CA -0.353 56.068 56.400 0.035 0.000 1.013 82 E CB 0.487 30.319 29.700 0.221 0.000 1.131 82 E HN 0.124 nan 8.360 nan 0.000 0.608 83 D N -0.500 119.920 120.400 0.032 0.000 2.177 83 D HA 0.233 4.868 4.640 -0.007 0.000 0.247 83 D C 0.202 176.507 176.300 0.008 0.000 1.063 83 D CA -0.175 53.828 54.000 0.005 0.000 0.867 83 D CB 1.663 42.474 40.800 0.017 0.000 1.168 83 D HN 0.452 nan 8.370 nan 0.000 0.445 84 A N 1.589 124.393 122.820 -0.026 0.000 2.119 84 A HA -0.088 4.227 4.320 -0.007 0.000 0.217 84 A C 1.794 179.432 177.584 0.090 0.000 1.153 84 A CA 1.213 53.247 52.037 -0.006 0.000 0.692 84 A CB -0.252 18.762 19.000 0.025 0.000 0.799 84 A HN 0.488 nan 8.150 nan 0.000 0.458 85 S N -0.109 115.630 115.700 0.066 0.000 2.501 85 S HA 0.012 4.478 4.470 -0.007 0.000 0.220 85 S C 1.198 175.852 174.600 0.089 0.000 0.997 85 S CA 0.695 58.944 58.200 0.082 0.000 0.919 85 S CB -0.010 63.214 63.200 0.039 0.000 0.778 85 S HN 0.643 nan 8.310 nan 0.000 0.523 86 K N 0.015 120.458 120.400 0.071 0.000 2.792 86 K HA 0.333 4.649 4.320 -0.007 0.000 0.207 86 K C -0.976 175.632 176.600 0.013 0.000 1.103 86 K CA -0.685 55.621 56.287 0.033 0.000 1.048 86 K CB -0.372 32.131 32.500 0.006 0.000 0.777 86 K HN 0.324 nan 8.250 nan 0.000 0.468 87 F N 3.618 123.461 119.950 -0.178 0.000 2.422 87 F HA 0.418 4.939 4.527 -0.010 0.000 0.333 87 F C -2.305 173.275 175.800 -0.367 0.000 1.095 87 F CA -2.251 55.553 58.000 -0.326 0.000 1.038 87 F CB 1.462 40.155 39.000 -0.511 0.000 1.156 87 F HN -0.026 nan 8.300 nan 0.000 0.483 88 P HA 0.200 nan 4.420 nan 0.000 0.295 88 P C -0.129 177.016 177.300 -0.259 0.000 1.354 88 P CA 0.014 62.884 63.100 -0.384 0.000 0.814 88 P CB 0.373 31.843 31.700 -0.384 0.000 0.935 89 F N 0.779 120.798 119.950 0.115 0.000 2.206 89 F HA -0.076 4.451 4.527 -0.001 0.000 0.298 89 F C 2.213 178.051 175.800 0.064 0.000 1.090 89 F CA 1.148 59.250 58.000 0.168 0.000 1.323 89 F CB -0.827 38.263 39.000 0.151 0.000 1.028 89 F HN 0.249 nan 8.300 nan 0.000 0.492 90 c N -0.002 118.722 118.600 0.207 0.000 2.485 90 c HA -0.067 4.498 4.570 -0.007 0.000 0.283 90 c C 2.557 176.671 174.090 0.040 0.000 1.478 90 c CA 0.779 57.172 56.329 0.108 0.000 1.741 90 c CB -1.963 40.598 42.510 0.084 0.000 1.675 90 c HN 0.378 nan 8.230 nan 0.000 0.573 91 S N 1.205 116.905 115.700 0.001 0.000 2.453 91 S HA 0.014 4.479 4.470 -0.007 0.000 0.231 91 S C 1.567 176.151 174.600 -0.027 0.000 1.005 91 S CA 1.000 59.173 58.200 -0.044 0.000 0.949 91 S CB -0.110 63.012 63.200 -0.130 0.000 0.774 91 S HN 0.642 nan 8.310 nan 0.000 0.510 92 L N 0.115 121.325 121.223 -0.021 0.000 2.185 92 L HA 0.368 4.704 4.340 -0.007 0.000 0.198 92 L C 1.304 178.169 176.870 -0.009 0.000 1.079 92 L CA 0.516 55.296 54.840 -0.100 0.000 0.780 92 L CB -0.504 41.382 42.059 -0.288 0.000 0.955 92 L HN 0.370 nan 8.230 nan 0.000 0.462 93 G N -1.525 107.297 108.800 0.035 0.000 2.695 93 G HA2 0.402 4.357 3.960 -0.007 0.000 0.290 93 G HA3 0.402 4.357 3.960 -0.007 0.000 0.290 93 G C -0.602 174.333 174.900 0.058 0.000 1.410 93 G CA -0.394 44.743 45.100 0.061 0.000 0.844 93 G HN -0.232 nan 8.290 nan 0.000 0.478 94 K N -0.535 119.896 120.400 0.051 0.000 2.137 94 K HA 0.207 4.522 4.320 -0.007 0.000 0.202 94 K C 0.140 176.763 176.600 0.038 0.000 1.052 94 K CA 0.922 57.233 56.287 0.040 0.000 0.961 94 K CB 0.231 32.749 32.500 0.031 0.000 0.741 94 K HN 0.413 nan 8.250 nan 0.000 0.452 95 E N 0.313 120.538 120.200 0.041 0.000 2.235 95 E HA 0.354 4.700 4.350 -0.007 0.000 0.252 95 E C -1.246 175.380 176.600 0.043 0.000 0.886 95 E CA -0.044 56.377 56.400 0.035 0.000 0.767 95 E CB 1.290 31.005 29.700 0.024 0.000 1.205 95 E HN -0.034 nan 8.360 nan 0.000 0.421 96 L N 2.198 123.446 121.223 0.042 0.000 2.333 96 L HA 0.605 4.941 4.340 -0.007 0.000 0.269 96 L C -0.234 176.640 176.870 0.007 0.000 1.010 96 L CA -1.116 53.752 54.840 0.046 0.000 0.818 96 L CB 1.504 43.606 42.059 0.073 0.000 1.306 96 L HN 0.193 nan 8.230 nan 0.000 0.430 97 K N 1.392 121.791 120.400 -0.002 0.000 2.679 97 K HA 0.341 4.657 4.320 -0.007 0.000 0.188 97 K C -1.129 175.420 176.600 -0.086 0.000 1.055 97 K CA -0.256 55.999 56.287 -0.054 0.000 1.006 97 K CB 1.279 33.748 32.500 -0.051 0.000 1.317 97 K HN 0.185 nan 8.250 nan 0.000 0.584 98 V N 2.229 122.063 119.914 -0.134 0.000 2.529 98 V HA 0.108 4.224 4.120 -0.007 0.000 0.292 98 V C 0.189 176.118 176.094 -0.275 0.000 1.028 98 V CA -0.259 61.957 62.300 -0.140 0.000 1.074 98 V CB 0.943 32.660 31.823 -0.176 0.000 0.958 98 V HN 0.347 nan 8.190 nan 0.000 0.481 99 V N 4.472 124.295 119.914 -0.152 0.000 2.960 99 V HA 1.079 5.195 4.120 -0.007 0.000 0.315 99 V C 0.051 176.147 176.094 0.002 0.000 1.087 99 V CA 0.372 62.556 62.300 -0.193 0.000 0.982 99 V CB 2.208 33.953 31.823 -0.131 0.000 1.039 99 V HN 1.203 nan 8.190 nan 0.000 0.437 100 G N 3.216 112.057 108.800 0.068 0.000 2.318 100 G HA2 0.115 4.071 3.960 -0.007 0.000 0.306 100 G HA3 0.115 4.071 3.960 -0.007 0.000 0.306 100 G C -1.268 173.765 174.900 0.221 0.000 1.696 100 G CA -0.502 44.710 45.100 0.188 0.000 0.905 100 G HN 0.997 nan 8.290 nan 0.000 0.700 101 N N 2.221 120.991 118.700 0.117 0.000 2.431 101 N HA 0.179 4.915 4.740 -0.007 0.000 0.265 101 N C -0.139 175.398 175.510 0.046 0.000 1.184 101 N CA -0.179 52.926 53.050 0.091 0.000 0.943 101 N CB 0.472 39.002 38.487 0.072 0.000 1.080 101 N HN 0.387 nan 8.380 nan 0.000 0.477 102 L N 5.754 126.990 121.223 0.021 0.000 2.260 102 L HA 0.377 4.713 4.340 -0.007 0.000 0.289 102 L C -1.802 174.992 176.870 -0.126 0.000 1.057 102 L CA -1.922 52.873 54.840 -0.073 0.000 0.811 102 L CB 1.226 43.197 42.059 -0.145 0.000 1.184 102 L HN 0.432 nan 8.230 nan 0.000 0.429 103 P HA -0.033 nan 4.420 nan 0.000 0.268 103 P C 0.089 177.164 177.300 -0.375 0.000 1.204 103 P CA -0.107 62.731 63.100 -0.436 0.000 0.768 103 P CB 0.318 31.768 31.700 -0.418 0.000 0.842 104 Y N 2.232 122.493 120.300 -0.066 0.000 2.241 104 Y HA -0.277 4.269 4.550 -0.007 0.000 0.286 104 Y C 2.063 177.931 175.900 -0.054 0.000 1.166 104 Y CA 1.574 59.634 58.100 -0.067 0.000 1.203 104 Y CB -1.761 36.655 38.460 -0.073 0.000 0.977 104 Y HN 0.311 nan 8.280 nan 0.000 0.529 105 N N 1.444 120.145 118.700 0.001 0.000 2.207 105 N HA -0.105 4.630 4.740 -0.007 0.000 0.182 105 N C 1.359 176.857 175.510 -0.021 0.000 1.020 105 N CA 1.948 55.015 53.050 0.027 0.000 0.858 105 N CB -0.907 37.593 38.487 0.020 0.000 0.991 105 N HN 0.504 nan 8.380 nan 0.000 0.427 106 V N -3.678 116.194 119.914 -0.070 0.000 3.427 106 V HA 0.592 4.707 4.120 -0.007 0.000 0.305 106 V C 2.209 178.254 176.094 -0.082 0.000 1.412 106 V CA 0.095 62.358 62.300 -0.061 0.000 1.086 106 V CB -0.282 31.505 31.823 -0.059 0.000 0.964 106 V HN 0.270 nan 8.190 nan 0.000 0.439 107 A N 1.637 124.397 122.820 -0.100 0.000 1.927 107 A HA -0.195 4.121 4.320 -0.007 0.000 0.220 107 A C 2.396 179.887 177.584 -0.154 0.000 1.185 107 A CA 2.755 54.708 52.037 -0.139 0.000 0.639 107 A CB -0.949 17.984 19.000 -0.111 0.000 0.820 107 A HN 0.644 nan 8.150 nan 0.000 0.451 108 S N 0.036 115.672 115.700 -0.107 0.000 2.368 108 S HA -0.130 4.336 4.470 -0.007 0.000 0.225 108 S C 1.782 176.336 174.600 -0.077 0.000 1.030 108 S CA 1.633 59.767 58.200 -0.110 0.000 0.999 108 S CB -0.526 62.628 63.200 -0.077 0.000 0.844 108 S HN 0.545 nan 8.310 nan 0.000 0.459 109 L N 0.367 121.568 121.223 -0.036 0.000 2.093 109 L HA -0.034 4.302 4.340 -0.007 0.000 0.208 109 L C 2.172 179.057 176.870 0.025 0.000 1.085 109 L CA 0.778 55.629 54.840 0.020 0.000 0.755 109 L CB -0.667 41.407 42.059 0.024 0.000 0.904 109 L HN 0.206 nan 8.230 nan 0.000 0.435 110 I N 0.194 120.734 120.570 -0.049 0.000 2.226 110 I HA -0.286 3.880 4.170 -0.007 0.000 0.245 110 I C 2.399 178.450 176.117 -0.110 0.000 1.100 110 I CA 1.581 62.842 61.300 -0.065 0.000 1.374 110 I CB -0.259 37.629 38.000 -0.186 0.000 1.057 110 I HN 0.111 nan 8.210 nan 0.000 0.413 111 I N -0.178 120.261 120.570 -0.219 0.000 2.252 111 I HA -0.264 3.902 4.170 -0.007 0.000 0.245 111 I C 2.527 178.648 176.117 0.007 0.000 1.102 111 I CA 1.373 62.555 61.300 -0.196 0.000 1.385 111 I CB -0.661 37.196 38.000 -0.238 0.000 1.064 111 I HN 0.352 nan 8.210 nan 0.000 0.414 112 E N 1.695 121.934 120.200 0.064 0.000 2.058 112 E HA -0.318 4.028 4.350 -0.007 0.000 0.194 112 E C 1.960 178.803 176.600 0.404 0.000 0.997 112 E CA 2.002 58.538 56.400 0.227 0.000 0.801 112 E CB -0.116 29.721 29.700 0.229 0.000 0.746 112 E HN 0.352 nan 8.360 nan 0.000 0.450 113 N N -0.279 118.634 118.700 0.356 0.000 2.104 113 N HA -0.157 4.579 4.740 -0.007 0.000 0.190 113 N C 1.815 177.612 175.510 0.478 0.000 1.024 113 N CA 2.050 55.372 53.050 0.452 0.000 0.853 113 N CB -0.551 38.149 38.487 0.355 0.000 1.008 113 N HN 0.145 nan 8.380 nan 0.000 0.424 114 T N -1.156 113.557 114.554 0.265 0.000 2.777 114 T HA -0.013 4.333 4.350 -0.007 0.000 0.266 114 T C 1.783 176.524 174.700 0.067 0.000 1.040 114 T CA 1.258 63.362 62.100 0.007 0.000 1.141 114 T CB -0.398 68.379 68.868 -0.151 0.000 0.868 114 T HN 0.030 nan 8.240 nan 0.000 0.444 115 V N 0.458 120.446 119.914 0.123 0.000 2.490 115 V HA -0.107 4.009 4.120 -0.007 0.000 0.250 115 V C 2.156 178.271 176.094 0.035 0.000 1.061 115 V CA 1.559 63.928 62.300 0.114 0.000 1.064 115 V CB -0.908 30.961 31.823 0.078 0.000 0.670 115 V HN 0.547 nan 8.190 nan 0.000 0.461 116 Y N 1.328 121.735 120.300 0.178 0.000 2.298 116 Y HA -0.206 4.339 4.550 -0.008 0.000 0.287 116 Y C 1.856 177.798 175.900 0.069 0.000 1.164 116 Y CA 1.818 60.005 58.100 0.144 0.000 1.229 116 Y CB -0.554 38.031 38.460 0.209 0.000 0.977 116 Y HN 0.450 nan 8.280 nan 0.000 0.538 117 N N -0.445 118.399 118.700 0.239 0.000 2.279 117 N HA 0.043 4.779 4.740 -0.007 0.000 0.226 117 N C 1.248 176.804 175.510 0.076 0.000 1.126 117 N CA 0.061 53.212 53.050 0.167 0.000 0.846 117 N CB 0.050 38.687 38.487 0.251 0.000 1.050 117 N HN 0.251 nan 8.380 nan 0.000 0.502 118 K N 0.418 120.828 120.400 0.017 0.000 2.163 118 K HA -0.256 4.060 4.320 -0.007 0.000 0.210 118 K C 0.476 177.049 176.600 -0.046 0.000 1.048 118 K CA 1.980 58.252 56.287 -0.025 0.000 0.928 118 K CB -0.432 31.903 32.500 -0.274 0.000 0.716 118 K HN 0.134 nan 8.250 nan 0.000 0.459 119 D N 0.279 120.654 120.400 -0.041 0.000 2.144 119 D HA -0.109 4.527 4.640 -0.007 0.000 0.200 119 D C 1.396 177.698 176.300 0.003 0.000 0.978 119 D CA 1.571 55.554 54.000 -0.027 0.000 0.833 119 D CB -0.162 40.629 40.800 -0.015 0.000 0.961 119 D HN 0.664 nan 8.370 nan 0.000 0.470 120 c N -0.507 118.111 118.600 0.030 0.000 2.760 120 c HA 0.598 5.164 4.570 -0.007 0.000 0.293 120 c C 0.295 174.412 174.090 0.044 0.000 1.383 120 c CA -0.859 55.496 56.329 0.044 0.000 1.771 120 c CB -0.671 41.879 42.510 0.066 0.000 2.353 120 c HN 0.065 nan 8.230 nan 0.000 0.578 121 V N 2.472 122.412 119.914 0.044 0.000 2.595 121 V HA 0.488 4.603 4.120 -0.007 0.000 0.269 121 V C -1.933 174.231 176.094 0.117 0.000 0.982 121 V CA -1.016 61.312 62.300 0.046 0.000 0.873 121 V CB 1.964 33.772 31.823 -0.024 0.000 1.051 121 V HN 0.158 nan 8.190 nan 0.000 0.466 122 P HA 0.078 nan 4.420 nan 0.000 0.225 122 P C -0.005 177.374 177.300 0.132 0.000 1.156 122 P CA 0.497 63.642 63.100 0.074 0.000 0.787 122 P CB 0.541 32.252 31.700 0.018 0.000 0.802 123 L N -0.825 120.437 121.223 0.066 0.000 2.455 123 L HA 0.775 5.110 4.340 -0.007 0.000 0.264 123 L C -1.904 174.886 176.870 -0.134 0.000 0.968 123 L CA -1.068 53.768 54.840 -0.007 0.000 0.827 123 L CB 2.173 44.209 42.059 -0.038 0.000 1.317 123 L HN -0.113 nan 8.230 nan 0.000 0.407 124 A N 4.192 126.861 122.820 -0.251 0.000 2.459 124 A HA 0.811 5.127 4.320 -0.007 0.000 0.296 124 A C -1.837 175.360 177.584 -0.645 0.000 1.039 124 A CA -0.518 51.213 52.037 -0.510 0.000 0.698 124 A CB 1.876 20.533 19.000 -0.572 0.000 1.261 124 A HN 0.566 nan 8.150 nan 0.000 0.405 125 V N 2.769 122.217 119.914 -0.776 0.000 2.444 125 V HA 0.669 4.785 4.120 -0.007 0.000 0.294 125 V C -1.266 174.414 176.094 -0.689 0.000 1.022 125 V CA -0.260 61.691 62.300 -0.583 0.000 0.850 125 V CB 0.997 32.635 31.823 -0.308 0.000 0.992 125 V HN 0.715 nan 8.190 nan 0.000 0.426 126 F N 3.558 123.454 119.950 -0.090 0.000 2.563 126 F HA 0.607 5.137 4.527 0.006 0.000 0.316 126 F C 0.159 175.920 175.800 -0.066 0.000 1.076 126 F CA -1.076 56.879 58.000 -0.074 0.000 0.921 126 F CB 2.046 40.999 39.000 -0.079 0.000 1.209 126 F HN 0.183 nan 8.300 nan 0.000 0.462 127 M N 3.447 123.148 119.600 0.169 0.000 2.069 127 M HA 0.367 4.843 4.480 -0.007 0.000 0.349 127 M C -0.238 176.110 176.300 0.080 0.000 1.194 127 M CA -0.067 55.290 55.300 0.096 0.000 1.081 127 M CB 0.842 33.502 32.600 0.100 0.000 1.500 127 M HN 0.530 nan 8.290 nan 0.000 0.438 128 V N 2.833 122.779 119.914 0.053 0.000 6.942 128 V HA 0.429 4.545 4.120 -0.007 0.000 0.217 128 V C -0.296 175.815 176.094 0.028 0.000 1.638 128 V CA -0.480 61.832 62.300 0.020 0.000 0.756 128 V CB 0.468 32.291 31.823 0.000 0.000 1.773 128 V HN 0.766 nan 8.190 nan 0.000 0.336 129 Q N -0.943 118.873 119.800 0.026 0.000 2.320 129 Q HA 0.318 4.654 4.340 -0.007 0.000 0.272 129 Q C 0.264 176.294 176.000 0.050 0.000 1.023 129 Q CA -0.519 55.304 55.803 0.033 0.000 0.855 129 Q CB 2.257 31.011 28.738 0.026 0.000 1.367 129 Q HN 0.465 nan 8.270 nan 0.000 0.406 130 K N 2.039 122.484 120.400 0.074 0.000 2.089 130 K HA -0.255 4.061 4.320 -0.007 0.000 0.210 130 K C 1.334 177.986 176.600 0.087 0.000 1.048 130 K CA 2.359 58.716 56.287 0.117 0.000 0.926 130 K CB 0.260 32.838 32.500 0.130 0.000 0.714 130 K HN 0.702 nan 8.250 nan 0.000 0.448 131 E N 0.258 120.488 120.200 0.050 0.000 2.047 131 E HA -0.152 4.194 4.350 -0.007 0.000 0.191 131 E C 2.080 178.692 176.600 0.019 0.000 0.987 131 E CA 1.408 57.826 56.400 0.030 0.000 0.799 131 E CB -0.661 29.049 29.700 0.016 0.000 0.752 131 E HN 0.157 nan 8.360 nan 0.000 0.449 132 V N 2.266 122.186 119.914 0.010 0.000 2.332 132 V HA -0.259 3.857 4.120 -0.007 0.000 0.248 132 V C 2.722 178.812 176.094 -0.007 0.000 1.055 132 V CA 2.065 64.357 62.300 -0.013 0.000 1.038 132 V CB -0.959 30.852 31.823 -0.021 0.000 0.651 132 V HN 0.436 nan 8.190 nan 0.000 0.450 133 A N -0.449 122.389 122.820 0.030 0.000 1.873 133 A HA -0.239 4.077 4.320 -0.007 0.000 0.215 133 A C 2.275 179.904 177.584 0.076 0.000 1.186 133 A CA 1.800 53.873 52.037 0.060 0.000 0.616 133 A CB -0.531 18.531 19.000 0.103 0.000 0.823 133 A HN 0.568 nan 8.150 nan 0.000 0.442 134 E N -0.499 119.751 120.200 0.083 0.000 2.153 134 E HA -0.232 4.114 4.350 -0.007 0.000 0.194 134 E C 1.956 178.572 176.600 0.026 0.000 0.988 134 E CA 1.445 57.880 56.400 0.059 0.000 0.811 134 E CB -0.020 29.706 29.700 0.044 0.000 0.746 134 E HN 0.511 nan 8.360 nan 0.000 0.466 135 K N 0.402 120.807 120.400 0.008 0.000 2.025 135 K HA -0.105 4.210 4.320 -0.007 0.000 0.207 135 K C 1.918 178.495 176.600 -0.038 0.000 1.049 135 K CA 1.040 57.316 56.287 -0.019 0.000 0.933 135 K CB -0.192 32.283 32.500 -0.043 0.000 0.714 135 K HN 0.113 nan 8.250 nan 0.000 0.438 136 L N 0.686 121.884 121.223 -0.041 0.000 2.131 136 L HA -0.175 4.161 4.340 -0.007 0.000 0.210 136 L C 2.583 179.444 176.870 -0.014 0.000 1.092 136 L CA 1.281 56.089 54.840 -0.053 0.000 0.759 136 L CB -0.299 41.732 42.059 -0.047 0.000 0.903 136 L HN 0.332 nan 8.230 nan 0.000 0.435 137 Q N -0.829 118.982 119.800 0.019 0.000 2.124 137 Q HA -0.139 4.196 4.340 -0.007 0.000 0.202 137 Q C 1.791 177.809 176.000 0.031 0.000 0.977 137 Q CA 1.332 57.157 55.803 0.037 0.000 0.850 137 Q CB 0.008 28.778 28.738 0.054 0.000 0.901 137 Q HN 0.681 nan 8.270 nan 0.000 0.429 138 G N -0.241 108.574 108.800 0.025 0.000 2.604 138 G HA2 -0.301 3.655 3.960 -0.007 0.000 0.205 138 G HA3 -0.301 3.655 3.960 -0.007 0.000 0.205 138 G C 0.935 175.861 174.900 0.043 0.000 1.186 138 G CA 0.325 45.449 45.100 0.040 0.000 0.753 138 G HN 0.159 nan 8.290 nan 0.000 0.526 139 K N 0.991 121.411 120.400 0.033 0.000 2.001 139 K HA -0.041 4.275 4.320 -0.007 0.000 0.223 139 K C 1.127 177.741 176.600 0.024 0.000 1.055 139 K CA 1.614 57.915 56.287 0.025 0.000 0.965 139 K CB -0.175 32.329 32.500 0.006 0.000 0.730 139 K HN 0.359 nan 8.250 nan 0.000 0.449 140 K N 2.690 123.100 120.400 0.016 0.000 2.322 140 K HA 0.009 4.325 4.320 -0.007 0.000 0.283 140 K C -0.588 176.031 176.600 0.031 0.000 1.042 140 K CA -0.259 56.040 56.287 0.020 0.000 0.958 140 K CB 0.319 32.826 32.500 0.012 0.000 0.984 140 K HN 0.330 nan 8.250 nan 0.000 0.473 141 D N 0.917 121.342 120.400 0.041 0.000 2.406 141 D HA -0.044 4.592 4.640 -0.007 0.000 0.234 141 D C 0.427 176.764 176.300 0.061 0.000 1.196 141 D CA -0.036 54.002 54.000 0.062 0.000 0.881 141 D CB 0.285 41.127 40.800 0.070 0.000 1.205 141 D HN 0.524 nan 8.370 nan 0.000 0.453 142 T N -2.384 112.226 114.554 0.094 0.000 2.870 142 T HA 0.744 5.090 4.350 -0.007 0.000 0.277 142 T C 0.394 175.133 174.700 0.064 0.000 1.000 142 T CA -0.503 61.631 62.100 0.056 0.000 0.982 142 T CB 1.443 70.344 68.868 0.054 0.000 1.249 142 T HN 0.660 nan 8.240 nan 0.000 0.589 143 G N -1.304 107.425 108.800 -0.120 0.000 3.140 143 G HA2 0.457 4.412 3.960 -0.007 0.000 0.271 143 G HA3 0.457 4.412 3.960 -0.007 0.000 0.271 143 G C 0.557 174.918 174.900 -0.898 0.000 1.370 143 G CA -0.420 44.492 45.100 -0.314 0.000 1.014 143 G HN 0.948 nan 8.290 nan 0.000 0.541 144 W N -0.234 120.281 121.300 -1.308 0.000 2.388 144 W HA -0.025 4.631 4.660 -0.006 0.000 0.294 144 W C 1.469 177.638 176.519 -0.583 0.000 1.212 144 W CA 0.871 57.398 57.345 -1.362 0.000 1.271 144 W CB -0.748 28.166 29.460 -0.911 0.000 1.126 144 W HN 0.333 nan 8.180 nan 0.000 0.535 145 L N 3.330 123.531 121.223 -1.703 0.000 2.079 145 L HA -0.218 4.118 4.340 -0.007 0.000 0.210 145 L C 3.040 179.538 176.870 -0.619 0.000 1.081 145 L CA 3.031 56.917 54.840 -1.590 0.000 0.752 145 L CB -1.176 40.052 42.059 -1.384 0.000 0.896 145 L HN 0.187 nan 8.230 nan 0.000 0.433 146 S N -1.664 113.745 115.700 -0.485 0.000 2.370 146 S HA -0.174 4.291 4.470 -0.007 0.000 0.226 146 S C 1.923 176.418 174.600 -0.176 0.000 1.033 146 S CA 1.584 59.632 58.200 -0.252 0.000 1.011 146 S CB -1.177 61.904 63.200 -0.199 0.000 0.852 146 S HN 0.253 nan 8.310 nan 0.000 0.457 147 V N 0.784 120.552 119.914 -0.244 0.000 2.427 147 V HA -0.040 4.076 4.120 -0.007 0.000 0.248 147 V C 2.181 178.258 176.094 -0.029 0.000 1.051 147 V CA 1.841 64.013 62.300 -0.214 0.000 1.048 147 V CB -1.123 30.414 31.823 -0.478 0.000 0.666 147 V HN 0.518 nan 8.190 nan 0.000 0.456 148 F N 0.598 120.490 119.950 -0.096 0.000 2.126 148 F HA -0.171 4.354 4.527 -0.004 0.000 0.299 148 F C 2.171 178.060 175.800 0.149 0.000 1.096 148 F CA 1.631 59.709 58.000 0.130 0.000 1.255 148 F CB -0.265 38.822 39.000 0.146 0.000 0.997 148 F HN -0.052 nan 8.300 nan 0.000 0.479 149 V N 0.115 120.082 119.914 0.088 0.000 2.255 149 V HA -0.245 3.870 4.120 -0.007 0.000 0.243 149 V C 2.392 178.545 176.094 0.099 0.000 1.038 149 V CA 2.088 64.445 62.300 0.096 0.000 1.008 149 V CB -0.592 31.252 31.823 0.036 0.000 0.645 149 V HN 0.140 nan 8.190 nan 0.000 0.449 150 R N -0.194 120.325 120.500 0.032 0.000 2.249 150 R HA -0.124 4.212 4.340 -0.007 0.000 0.230 150 R C 2.241 178.533 176.300 -0.013 0.000 1.121 150 R CA 1.569 57.689 56.100 0.033 0.000 0.997 150 R CB -0.522 29.797 30.300 0.031 0.000 0.867 150 R HN 0.537 nan 8.270 nan 0.000 0.465 151 T N -0.367 114.097 114.554 -0.149 0.000 2.777 151 T HA -0.090 4.255 4.350 -0.007 0.000 0.266 151 T C 0.769 175.091 174.700 -0.629 0.000 1.040 151 T CA 1.260 63.122 62.100 -0.397 0.000 1.141 151 T CB -0.049 68.262 68.868 -0.928 0.000 0.868 151 T HN 0.175 nan 8.240 nan 0.000 0.444 152 F N -1.476 118.415 119.950 -0.098 0.000 2.728 152 F HA 0.444 4.964 4.527 -0.011 0.000 0.314 152 F C 0.094 175.612 175.800 -0.470 0.000 1.094 152 F CA -0.998 56.838 58.000 -0.273 0.000 1.217 152 F CB 0.366 39.159 39.000 -0.345 0.000 1.056 152 F HN 0.060 nan 8.300 nan 0.000 0.577 153 Y N -0.624 119.702 120.300 0.044 0.000 2.638 153 Y HA 0.484 5.022 4.550 -0.020 0.000 0.339 153 Y C -0.672 175.224 175.900 -0.006 0.000 1.084 153 Y CA -1.640 56.471 58.100 0.017 0.000 1.068 153 Y CB 1.090 39.563 38.460 0.022 0.000 1.294 153 Y HN -0.342 nan 8.280 nan 0.000 0.480 154 D N 1.052 121.560 120.400 0.181 0.000 2.344 154 D HA 0.403 5.039 4.640 -0.007 0.000 0.239 154 D C -1.011 175.349 176.300 0.100 0.000 1.064 154 D CA -0.250 53.810 54.000 0.100 0.000 0.829 154 D CB 2.031 42.862 40.800 0.052 0.000 1.129 154 D HN 0.121 nan 8.370 nan 0.000 0.506 155 V N 4.010 123.970 119.914 0.077 0.000 2.461 155 V HA 0.271 4.387 4.120 -0.007 0.000 0.275 155 V C 0.142 176.274 176.094 0.063 0.000 1.047 155 V CA -0.445 61.891 62.300 0.060 0.000 0.955 155 V CB 0.705 32.560 31.823 0.054 0.000 0.988 155 V HN 0.405 nan 8.190 nan 0.000 0.471 156 N N 3.166 121.899 118.700 0.055 0.000 2.352 156 N HA 0.262 4.998 4.740 -0.007 0.000 0.291 156 N C -1.072 174.490 175.510 0.088 0.000 1.040 156 N CA -0.558 52.535 53.050 0.071 0.000 0.864 156 N CB 2.070 40.582 38.487 0.042 0.000 1.440 156 N HN 0.666 nan 8.380 nan 0.000 0.483 157 Y N 2.249 122.550 120.300 0.001 0.000 2.537 157 Y HA 0.028 4.574 4.550 -0.007 0.000 0.339 157 Y C 1.243 177.140 175.900 -0.006 0.000 1.066 157 Y CA 0.200 58.301 58.100 0.001 0.000 1.357 157 Y CB 0.413 38.876 38.460 0.005 0.000 1.175 157 Y HN 0.331 nan 8.280 nan 0.000 0.525 158 V N 5.615 125.397 119.914 -0.220 0.000 2.283 158 V HA -0.047 4.069 4.120 -0.007 0.000 0.239 158 V C 0.058 176.064 176.094 -0.147 0.000 1.035 158 V CA 1.543 63.758 62.300 -0.143 0.000 1.018 158 V CB -0.542 31.189 31.823 -0.152 0.000 0.658 158 V HN 0.824 nan 8.190 nan 0.000 0.459 159 M N -2.342 117.063 119.600 -0.325 0.000 2.643 159 M HA 0.550 5.026 4.480 -0.007 0.000 0.276 159 M C -0.869 175.277 176.300 -0.257 0.000 1.200 159 M CA -0.374 54.814 55.300 -0.186 0.000 0.863 159 M CB 1.223 33.757 32.600 -0.111 0.000 1.711 159 M HN -0.148 nan 8.290 nan 0.000 0.492 160 T N 1.123 115.668 114.554 -0.015 0.000 2.909 160 T HA 0.728 5.074 4.350 -0.007 0.000 0.289 160 T C -0.525 174.170 174.700 -0.009 0.000 1.005 160 T CA -0.690 61.444 62.100 0.057 0.000 1.084 160 T CB 1.149 70.136 68.868 0.199 0.000 0.975 160 T HN 0.601 nan 8.240 nan 0.000 0.509 161 V N 4.031 123.983 119.914 0.062 0.000 2.380 161 V HA 0.338 4.453 4.120 -0.007 0.000 0.286 161 V C -2.517 173.732 176.094 0.258 0.000 1.015 161 V CA -2.186 60.143 62.300 0.048 0.000 0.834 161 V CB 1.084 32.930 31.823 0.038 0.000 1.009 161 V HN 0.680 nan 8.190 nan 0.000 0.428 162 P HA 0.208 nan 4.420 nan 0.000 0.272 162 P C -2.457 175.041 177.300 0.330 0.000 1.223 162 P CA -1.601 61.682 63.100 0.306 0.000 0.784 162 P CB 0.105 31.976 31.700 0.285 0.000 0.923 163 P HA 0.026 nan 4.420 nan 0.000 0.244 163 P C 0.001 177.399 177.300 0.163 0.000 1.723 163 P CA 0.555 63.894 63.100 0.398 0.000 1.110 163 P CB -0.315 31.520 31.700 0.226 0.000 1.972 164 R N -1.002 119.486 120.500 -0.020 0.000 2.470 164 R HA 0.158 4.494 4.340 -0.007 0.000 0.147 164 R C 0.840 176.877 176.300 -0.440 0.000 0.919 164 R CA -0.217 55.732 56.100 -0.251 0.000 2.076 164 R CB -0.632 29.420 30.300 -0.414 0.000 1.612 164 R HN -0.021 nan 8.270 nan 0.000 0.505 165 F N 1.584 121.249 119.950 -0.475 0.000 2.811 165 F HA 0.371 4.895 4.527 -0.004 0.000 0.301 165 F C 0.203 175.667 175.800 -0.559 0.000 1.151 165 F CA -0.011 57.672 58.000 -0.528 0.000 1.412 165 F CB 0.067 38.721 39.000 -0.577 0.000 1.113 165 F HN -0.153 nan 8.300 nan 0.000 0.579 166 F N -1.942 118.091 119.950 0.137 0.000 2.461 166 F HA 0.366 4.888 4.527 -0.009 0.000 0.337 166 F C 1.418 177.253 175.800 0.058 0.000 1.079 166 F CA -1.237 56.823 58.000 0.100 0.000 1.032 166 F CB -0.235 38.824 39.000 0.098 0.000 1.327 166 F HN -0.409 nan 8.300 nan 0.000 0.491 167 V N -0.695 119.379 119.914 0.266 0.000 2.233 167 V HA -0.124 3.992 4.120 -0.007 0.000 0.247 167 V C -1.318 174.846 176.094 0.117 0.000 1.050 167 V CA 1.341 63.728 62.300 0.146 0.000 1.010 167 V CB -2.101 29.793 31.823 0.118 0.000 0.637 167 V HN 0.610 nan 8.190 nan 0.000 0.444 168 P HA 0.483 nan 4.420 nan 0.000 0.293 168 P C -3.080 174.306 177.300 0.143 0.000 1.305 168 P CA -2.411 60.748 63.100 0.099 0.000 0.874 168 P CB 0.690 32.430 31.700 0.066 0.000 1.288 169 P HA 0.344 nan 4.420 nan 0.000 0.288 169 P C -2.201 175.141 177.300 0.071 0.000 1.363 169 P CA -1.162 62.008 63.100 0.115 0.000 0.837 169 P CB -0.352 31.381 31.700 0.056 0.000 0.981 170 P HA 0.330 nan 4.420 nan 0.000 0.293 170 P C 0.241 177.516 177.300 -0.040 0.000 1.304 170 P CA -0.474 62.596 63.100 -0.051 0.000 0.767 170 P CB 1.603 33.196 31.700 -0.178 0.000 1.247 171 K N -0.804 119.542 120.400 -0.090 0.000 2.426 171 K HA 0.152 4.468 4.320 -0.007 0.000 0.193 171 K C 0.560 177.130 176.600 -0.052 0.000 1.028 171 K CA 0.168 56.418 56.287 -0.062 0.000 1.047 171 K CB -0.056 32.398 32.500 -0.077 0.000 0.821 171 K HN 0.321 nan 8.250 nan 0.000 0.513 172 V N -0.563 119.306 119.914 -0.075 0.000 2.960 172 V HA 0.326 4.442 4.120 -0.007 0.000 0.315 172 V C -0.859 175.247 176.094 0.020 0.000 1.087 172 V CA -1.165 61.109 62.300 -0.043 0.000 0.982 172 V CB 1.863 33.634 31.823 -0.086 0.000 1.039 172 V HN 0.044 nan 8.190 nan 0.000 0.437 173 Q N 1.792 121.638 119.800 0.076 0.000 2.560 173 Q HA 0.386 4.722 4.340 -0.007 0.000 0.238 173 Q C -0.085 176.015 176.000 0.165 0.000 1.079 173 Q CA -0.217 55.689 55.803 0.172 0.000 0.866 173 Q CB 0.597 29.435 28.738 0.166 0.000 1.153 173 Q HN 0.966 nan 8.270 nan 0.000 0.530 174 S N 1.109 116.910 115.700 0.169 0.000 2.600 174 S HA 0.746 5.211 4.470 -0.007 0.000 0.265 174 S C 0.028 174.717 174.600 0.148 0.000 1.325 174 S CA -0.217 58.059 58.200 0.125 0.000 1.002 174 S CB 1.247 64.475 63.200 0.048 0.000 0.921 174 S HN 0.799 nan 8.310 nan 0.000 0.554 175 A N 0.867 123.722 122.820 0.059 0.000 2.454 175 A HA 0.704 5.019 4.320 -0.007 0.000 0.302 175 A C -0.708 176.797 177.584 -0.131 0.000 1.079 175 A CA -0.933 51.057 52.037 -0.079 0.000 0.731 175 A CB 1.350 20.257 19.000 -0.156 0.000 1.299 175 A HN 0.861 nan 8.150 nan 0.000 0.413 176 V N 2.071 121.841 119.914 -0.240 0.000 2.465 176 V HA 0.506 4.622 4.120 -0.007 0.000 0.279 176 V C -0.024 175.930 176.094 -0.234 0.000 1.045 176 V CA -0.120 62.074 62.300 -0.176 0.000 0.938 176 V CB 0.621 32.351 31.823 -0.155 0.000 0.986 176 V HN 0.757 nan 8.190 nan 0.000 0.467 177 I N 1.264 121.766 120.570 -0.113 0.000 2.569 177 I HA 0.691 4.857 4.170 -0.007 0.000 0.296 177 I C -0.563 175.506 176.117 -0.079 0.000 1.028 177 I CA -0.783 60.470 61.300 -0.080 0.000 1.082 177 I CB 1.826 39.825 38.000 -0.002 0.000 1.264 177 I HN 0.493 nan 8.210 nan 0.000 0.429 178 K N 5.246 125.604 120.400 -0.071 0.000 2.244 178 K HA 0.576 4.892 4.320 -0.007 0.000 0.260 178 K C -1.791 174.775 176.600 -0.057 0.000 0.951 178 K CA -0.737 55.495 56.287 -0.091 0.000 0.826 178 K CB 1.676 34.133 32.500 -0.071 0.000 1.108 178 K HN 0.623 nan 8.250 nan 0.000 0.433 179 L N 5.221 126.385 121.223 -0.098 0.000 2.318 179 L HA 0.280 4.616 4.340 -0.007 0.000 0.277 179 L C -0.604 176.303 176.870 0.061 0.000 1.008 179 L CA -0.726 54.084 54.840 -0.050 0.000 0.846 179 L CB 1.376 43.295 42.059 -0.233 0.000 1.220 179 L HN 0.345 nan 8.230 nan 0.000 0.423 180 V N 0.579 120.578 119.914 0.142 0.000 2.481 180 V HA 0.524 4.640 4.120 -0.007 0.000 0.286 180 V C 0.322 176.549 176.094 0.222 0.000 1.042 180 V CA -1.062 61.330 62.300 0.153 0.000 0.928 180 V CB 1.345 33.200 31.823 0.053 0.000 0.986 180 V HN 0.682 nan 8.190 nan 0.000 0.462 181 K N 3.927 124.396 120.400 0.115 0.000 2.416 181 K HA 0.159 4.475 4.320 -0.007 0.000 0.283 181 K C -0.154 176.345 176.600 -0.169 0.000 1.037 181 K CA 0.280 56.438 56.287 -0.216 0.000 0.995 181 K CB 0.098 32.446 32.500 -0.253 0.000 0.938 181 K HN 1.013 nan 8.250 nan 0.000 0.475 182 N N 4.330 122.896 118.700 -0.223 0.000 2.751 182 N HA 0.015 4.750 4.740 -0.007 0.000 0.238 182 N C -1.444 173.963 175.510 -0.173 0.000 1.351 182 N CA -0.269 52.688 53.050 -0.154 0.000 0.751 182 N CB 0.715 39.145 38.487 -0.095 0.000 1.342 182 N HN 0.573 nan 8.380 nan 0.000 0.540 183 E N 1.915 122.018 120.200 -0.162 0.000 2.383 183 E HA -0.066 4.279 4.350 -0.007 0.000 0.257 183 E C 0.637 177.107 176.600 -0.217 0.000 1.079 183 E CA 0.348 56.683 56.400 -0.109 0.000 0.934 183 E CB 1.348 31.041 29.700 -0.010 0.000 0.978 183 E HN 0.416 nan 8.360 nan 0.000 0.462 184 K N 2.417 122.645 120.400 -0.285 0.000 2.076 184 K HA 0.057 4.372 4.320 -0.007 0.000 0.204 184 K C -0.273 175.763 176.600 -0.940 0.000 1.051 184 K CA 0.958 56.921 56.287 -0.539 0.000 0.949 184 K CB 0.344 32.571 32.500 -0.455 0.000 0.726 184 K HN 0.287 nan 8.250 nan 0.000 0.443 185 F N -0.063 119.630 119.950 -0.427 0.000 2.601 185 F HA 0.306 4.831 4.527 -0.003 0.000 0.309 185 F C -2.316 173.511 175.800 0.046 0.000 1.089 185 F CA -2.728 55.139 58.000 -0.221 0.000 0.940 185 F CB 1.682 40.481 39.000 -0.334 0.000 1.273 185 F HN -0.132 nan 8.300 nan 0.000 0.450 186 P HA 0.252 nan 4.420 nan 0.000 0.271 186 P C -1.119 176.325 177.300 0.240 0.000 1.220 186 P CA 0.018 63.242 63.100 0.207 0.000 0.768 186 P CB 1.283 33.080 31.700 0.162 0.000 0.848 187 V N 4.881 124.928 119.914 0.221 0.000 2.524 187 V HA 0.168 4.284 4.120 -0.007 0.000 0.297 187 V C 1.297 177.499 176.094 0.181 0.000 1.035 187 V CA -0.496 61.931 62.300 0.212 0.000 0.867 187 V CB 1.756 33.637 31.823 0.098 0.000 1.004 187 V HN 0.484 nan 8.190 nan 0.000 0.426 188 K N 1.379 121.898 120.400 0.199 0.000 1.991 188 K HA -0.002 4.314 4.320 -0.007 0.000 0.207 188 K C 0.437 177.129 176.600 0.153 0.000 1.045 188 K CA 1.076 57.452 56.287 0.149 0.000 0.937 188 K CB 0.178 32.757 32.500 0.131 0.000 0.720 188 K HN 0.635 nan 8.250 nan 0.000 0.438 189 D N 0.233 120.762 120.400 0.215 0.000 2.381 189 D HA 0.136 4.771 4.640 -0.007 0.000 0.235 189 D C 0.853 177.339 176.300 0.310 0.000 1.068 189 D CA -0.166 53.971 54.000 0.228 0.000 0.832 189 D CB 1.245 42.172 40.800 0.213 0.000 1.101 189 D HN -0.051 nan 8.370 nan 0.000 0.515 190 L N 3.105 124.501 121.223 0.287 0.000 2.093 190 L HA -0.061 4.275 4.340 -0.007 0.000 0.208 190 L C 2.269 179.448 176.870 0.514 0.000 1.085 190 L CA 0.681 55.748 54.840 0.378 0.000 0.755 190 L CB -0.237 41.941 42.059 0.198 0.000 0.904 190 L HN 0.296 nan 8.230 nan 0.000 0.435 191 K N 0.511 121.194 120.400 0.472 0.000 2.057 191 K HA -0.198 4.118 4.320 -0.007 0.000 0.207 191 K C 1.887 178.656 176.600 0.283 0.000 1.049 191 K CA 1.790 58.308 56.287 0.385 0.000 0.931 191 K CB -0.286 32.389 32.500 0.291 0.000 0.714 191 K HN 0.299 nan 8.250 nan 0.000 0.440 192 N N -0.116 118.767 118.700 0.306 0.000 2.104 192 N HA -0.231 4.504 4.740 -0.007 0.000 0.190 192 N C 1.830 177.604 175.510 0.440 0.000 1.024 192 N CA 1.096 54.340 53.050 0.323 0.000 0.853 192 N CB -0.084 38.600 38.487 0.328 0.000 1.008 192 N HN 0.184 nan 8.380 nan 0.000 0.424 193 Y N 1.433 121.936 120.300 0.338 0.000 2.242 193 Y HA -0.089 4.458 4.550 -0.005 0.000 0.291 193 Y C 2.299 178.365 175.900 0.277 0.000 1.137 193 Y CA 1.412 59.653 58.100 0.234 0.000 1.181 193 Y CB -0.161 38.367 38.460 0.113 0.000 0.989 193 Y HN -0.057 nan 8.280 nan 0.000 0.527 194 K N 0.519 121.050 120.400 0.220 0.000 2.002 194 K HA -0.223 4.093 4.320 -0.007 0.000 0.209 194 K C 2.030 178.466 176.600 -0.273 0.000 1.048 194 K CA 1.907 58.070 56.287 -0.207 0.000 0.930 194 K CB -0.144 32.132 32.500 -0.374 0.000 0.714 194 K HN 0.237 nan 8.250 nan 0.000 0.438 195 K N -0.112 120.236 120.400 -0.087 0.000 2.113 195 K HA -0.200 4.116 4.320 -0.007 0.000 0.208 195 K C 1.980 178.575 176.600 -0.008 0.000 1.047 195 K CA 1.782 58.030 56.287 -0.066 0.000 0.928 195 K CB -0.332 32.191 32.500 0.037 0.000 0.716 195 K HN 0.187 nan 8.250 nan 0.000 0.446 196 F N 1.613 121.532 119.950 -0.051 0.000 2.102 196 F HA -0.131 4.391 4.527 -0.008 0.000 0.298 196 F C 1.585 177.352 175.800 -0.054 0.000 1.105 196 F CA 1.338 59.335 58.000 -0.005 0.000 1.239 196 F CB -0.251 38.824 39.000 0.125 0.000 0.991 196 F HN -0.130 nan 8.300 nan 0.000 0.474 197 L N -0.485 120.480 121.223 -0.430 0.000 2.093 197 L HA -0.174 4.161 4.340 -0.007 0.000 0.208 197 L C 2.277 179.034 176.870 -0.188 0.000 1.085 197 L CA 1.617 56.248 54.840 -0.349 0.000 0.755 197 L CB -1.393 40.567 42.059 -0.165 0.000 0.904 197 L HN 0.101 nan 8.230 nan 0.000 0.435 198 T N -0.560 113.757 114.554 -0.396 0.000 2.833 198 T HA -0.210 4.136 4.350 -0.007 0.000 0.269 198 T C 1.932 176.525 174.700 -0.180 0.000 1.054 198 T CA 1.235 63.102 62.100 -0.389 0.000 1.135 198 T CB -0.085 68.475 68.868 -0.513 0.000 0.869 198 T HN 0.253 nan 8.240 nan 0.000 0.466 199 K N 0.743 121.041 120.400 -0.170 0.000 2.155 199 K HA 0.015 4.330 4.320 -0.007 0.000 0.203 199 K C 2.026 178.552 176.600 -0.124 0.000 1.052 199 K CA 0.898 57.119 56.287 -0.110 0.000 0.948 199 K CB -0.148 32.321 32.500 -0.052 0.000 0.728 199 K HN 0.407 nan 8.250 nan 0.000 0.448 200 I N -1.076 119.373 120.570 -0.203 0.000 2.480 200 I HA -0.087 4.078 4.170 -0.007 0.000 0.251 200 I C 1.530 177.536 176.117 -0.186 0.000 1.124 200 I CA 0.722 61.887 61.300 -0.225 0.000 1.444 200 I CB -0.210 37.583 38.000 -0.345 0.000 1.098 200 I HN -0.061 nan 8.210 nan 0.000 0.428 201 F N 0.717 120.615 119.950 -0.087 0.000 2.512 201 F HA 0.097 4.620 4.527 -0.006 0.000 0.296 201 F C 1.643 177.432 175.800 -0.019 0.000 1.110 201 F CA 0.350 58.345 58.000 -0.008 0.000 1.446 201 F CB -0.076 38.960 39.000 0.061 0.000 1.092 201 F HN -0.005 nan 8.300 nan 0.000 0.554 202 Q N 2.013 121.865 119.800 0.086 0.000 2.308 202 Q HA -0.176 4.160 4.340 -0.007 0.000 0.313 202 Q C -0.060 175.949 176.000 0.015 0.000 1.075 202 Q CA 0.600 56.421 55.803 0.029 0.000 0.995 202 Q CB -0.203 28.525 28.738 -0.017 0.000 1.107 202 Q HN 0.507 nan 8.270 nan 0.000 0.380 203 N N 3.277 121.991 118.700 0.024 0.000 2.681 203 N HA -0.248 4.488 4.740 -0.007 0.000 0.259 203 N C 0.474 175.986 175.510 0.004 0.000 1.066 203 N CA 0.548 53.605 53.050 0.012 0.000 0.717 203 N CB -0.057 38.429 38.487 -0.003 0.000 0.885 203 N HN 0.648 nan 8.380 nan 0.000 0.547 204 R N 0.629 121.145 120.500 0.027 0.000 2.162 204 R HA -0.226 4.110 4.340 -0.007 0.000 0.245 204 R C 1.591 177.879 176.300 -0.019 0.000 1.129 204 R CA 1.223 57.330 56.100 0.012 0.000 0.940 204 R CB -0.309 30.028 30.300 0.062 0.000 0.875 204 R HN 0.329 nan 8.270 nan 0.000 0.437 205 R N 1.684 122.182 120.500 -0.003 0.000 2.328 205 R HA 0.068 4.403 4.340 -0.007 0.000 0.207 205 R C 0.268 176.557 176.300 -0.019 0.000 1.056 205 R CA 0.575 56.669 56.100 -0.008 0.000 1.016 205 R CB -0.069 30.232 30.300 0.002 0.000 0.872 205 R HN 0.296 nan 8.270 nan 0.000 0.471 206 K N 0.541 120.926 120.400 -0.026 0.000 2.168 206 K HA 0.102 4.418 4.320 -0.007 0.000 0.258 206 K C 0.198 176.772 176.600 -0.043 0.000 1.010 206 K CA -0.292 55.977 56.287 -0.030 0.000 0.929 206 K CB 1.313 33.797 32.500 -0.028 0.000 0.998 206 K HN -0.145 nan 8.250 nan 0.000 0.479 207 V N 0.634 120.526 119.914 -0.037 0.000 2.811 207 V HA -0.029 4.086 4.120 -0.007 0.000 0.302 207 V C 1.572 177.634 176.094 -0.052 0.000 1.063 207 V CA -0.524 61.750 62.300 -0.043 0.000 1.088 207 V CB 0.333 32.136 31.823 -0.032 0.000 0.982 207 V HN 0.628 nan 8.190 nan 0.000 0.485 208 L N 2.691 123.875 121.223 -0.065 0.000 2.043 208 L HA -0.159 4.177 4.340 -0.007 0.000 0.212 208 L C 2.783 179.627 176.870 -0.044 0.000 1.075 208 L CA 2.641 57.439 54.840 -0.070 0.000 0.752 208 L CB -1.471 40.539 42.059 -0.082 0.000 0.891 208 L HN 1.070 nan 8.230 nan 0.000 0.432 209 R N 0.049 120.529 120.500 -0.035 0.000 2.119 209 R HA -0.217 4.119 4.340 -0.007 0.000 0.246 209 R C 2.230 178.519 176.300 -0.018 0.000 1.146 209 R CA 1.525 57.611 56.100 -0.023 0.000 0.962 209 R CB -0.080 30.208 30.300 -0.020 0.000 0.863 209 R HN 0.218 nan 8.270 nan 0.000 0.442 210 K N 0.728 121.115 120.400 -0.022 0.000 2.057 210 K HA -0.132 4.183 4.320 -0.007 0.000 0.207 210 K C 2.030 178.620 176.600 -0.017 0.000 1.049 210 K CA 1.806 58.082 56.287 -0.018 0.000 0.931 210 K CB -0.058 32.429 32.500 -0.021 0.000 0.714 210 K HN 0.391 nan 8.250 nan 0.000 0.440 211 K N -0.328 120.058 120.400 -0.024 0.000 2.186 211 K HA 0.123 4.439 4.320 -0.007 0.000 0.202 211 K C 0.960 177.558 176.600 -0.002 0.000 1.052 211 K CA 0.581 56.855 56.287 -0.022 0.000 0.965 211 K CB 0.389 32.862 32.500 -0.046 0.000 0.746 211 K HN 0.048 nan 8.250 nan 0.000 0.457 212 I N 0.314 120.885 120.570 0.003 0.000 2.689 212 I HA 0.239 4.405 4.170 -0.007 0.000 0.299 212 I C -2.327 173.799 176.117 0.015 0.000 1.059 212 I CA -2.293 59.023 61.300 0.028 0.000 1.055 212 I CB 1.963 39.996 38.000 0.056 0.000 1.243 212 I HN -0.213 nan 8.210 nan 0.000 0.425 213 P HA -0.042 nan 4.420 nan 0.000 0.261 213 P C 0.699 178.001 177.300 0.003 0.000 1.183 213 P CA 0.446 63.550 63.100 0.008 0.000 0.761 213 P CB 0.382 32.086 31.700 0.007 0.000 0.785 214 E N 1.745 121.944 120.200 -0.002 0.000 2.110 214 E HA -0.234 4.112 4.350 -0.007 0.000 0.193 214 E C 1.837 178.433 176.600 -0.007 0.000 0.988 214 E CA 1.485 57.881 56.400 -0.006 0.000 0.804 214 E CB -0.035 29.660 29.700 -0.008 0.000 0.745 214 E HN 0.701 nan 8.360 nan 0.000 0.458 215 E N -0.136 120.060 120.200 -0.006 0.000 2.284 215 E HA -0.229 4.116 4.350 -0.007 0.000 0.200 215 E C 1.575 178.170 176.600 -0.009 0.000 1.008 215 E CA 0.969 57.364 56.400 -0.008 0.000 0.829 215 E CB 0.121 29.816 29.700 -0.008 0.000 0.744 215 E HN 0.265 nan 8.360 nan 0.000 0.491 216 L N -0.484 120.735 121.223 -0.007 0.000 2.470 216 L HA -0.022 4.313 4.340 -0.007 0.000 0.219 216 L C 1.964 178.831 176.870 -0.005 0.000 1.071 216 L CA 0.068 54.904 54.840 -0.008 0.000 0.850 216 L CB -0.090 41.965 42.059 -0.005 0.000 1.040 216 L HN 0.127 nan 8.230 nan 0.000 0.475 217 L N 0.339 121.559 121.223 -0.005 0.000 2.027 217 L HA -0.188 4.148 4.340 -0.007 0.000 0.206 217 L C 2.466 179.327 176.870 -0.015 0.000 1.074 217 L CA 1.698 56.530 54.840 -0.013 0.000 0.745 217 L CB -1.088 40.960 42.059 -0.018 0.000 0.898 217 L HN 0.347 nan 8.230 nan 0.000 0.433 218 K N 0.023 120.416 120.400 -0.013 0.000 2.152 218 K HA -0.251 4.065 4.320 -0.007 0.000 0.206 218 K C 1.969 178.563 176.600 -0.011 0.000 1.048 218 K CA 1.506 57.786 56.287 -0.012 0.000 0.933 218 K CB 0.172 32.666 32.500 -0.010 0.000 0.721 218 K HN 0.134 nan 8.250 nan 0.000 0.447 219 E N 0.524 120.717 120.200 -0.012 0.000 2.051 219 E HA -0.084 4.262 4.350 -0.007 0.000 0.192 219 E C 0.357 176.950 176.600 -0.012 0.000 0.991 219 E CA 1.220 57.613 56.400 -0.012 0.000 0.799 219 E CB -0.114 29.577 29.700 -0.015 0.000 0.748 219 E HN 0.431 nan 8.360 nan 0.000 0.449 220 A N -0.902 121.911 122.820 -0.012 0.000 2.249 220 A HA 0.496 4.812 4.320 -0.007 0.000 0.281 220 A C 1.330 178.907 177.584 -0.011 0.000 1.127 220 A CA 0.093 52.124 52.037 -0.010 0.000 0.833 220 A CB 0.125 19.120 19.000 -0.010 0.000 1.140 220 A HN 0.337 nan 8.150 nan 0.000 0.502 221 G N -0.832 107.963 108.800 -0.009 0.000 2.956 221 G HA2 0.289 4.245 3.960 -0.007 0.000 0.207 221 G HA3 0.289 4.245 3.960 -0.007 0.000 0.207 221 G C 0.269 175.159 174.900 -0.017 0.000 1.162 221 G CA -0.040 45.055 45.100 -0.009 0.000 0.796 221 G HN 0.527 nan 8.290 nan 0.000 0.527 222 I N 1.471 122.025 120.570 -0.027 0.000 2.396 222 I HA 0.056 4.222 4.170 -0.007 0.000 0.289 222 I C 0.212 176.308 176.117 -0.035 0.000 1.056 222 I CA -0.707 60.568 61.300 -0.041 0.000 1.365 222 I CB 0.729 38.691 38.000 -0.063 0.000 1.407 222 I HN -0.018 nan 8.210 nan 0.000 0.509 223 N N 9.701 128.381 118.700 -0.033 0.000 2.468 223 N HA 0.054 4.790 4.740 -0.007 0.000 0.265 223 N C -1.498 173.991 175.510 -0.034 0.000 1.199 223 N CA -1.167 51.866 53.050 -0.028 0.000 0.928 223 N CB 1.418 39.891 38.487 -0.024 0.000 1.059 223 N HN 0.357 nan 8.380 nan 0.000 0.467 224 P HA -0.087 nan 4.420 nan 0.000 0.218 224 P C 0.002 177.283 177.300 -0.032 0.000 1.149 224 P CA 1.205 64.287 63.100 -0.030 0.000 0.817 224 P CB 0.330 32.017 31.700 -0.021 0.000 0.785 225 D N -0.420 119.964 120.400 -0.027 0.000 2.325 225 D HA 0.224 4.860 4.640 -0.007 0.000 0.234 225 D C 0.984 177.266 176.300 -0.030 0.000 1.122 225 D CA 0.102 54.086 54.000 -0.026 0.000 0.850 225 D CB -0.029 40.759 40.800 -0.019 0.000 0.921 225 D HN 0.165 nan 8.370 nan 0.000 0.513 226 A N 0.595 123.392 122.820 -0.039 0.000 2.246 226 A HA 0.573 4.889 4.320 -0.007 0.000 0.291 226 A C 0.601 178.151 177.584 -0.058 0.000 1.103 226 A CA -0.446 51.564 52.037 -0.045 0.000 0.844 226 A CB 1.087 20.057 19.000 -0.050 0.000 1.136 226 A HN -0.094 nan 8.150 nan 0.000 0.500 227 R N -0.188 120.275 120.500 -0.060 0.000 2.732 227 R HA 0.342 4.677 4.340 -0.007 0.000 0.278 227 R C 1.144 177.379 176.300 -0.107 0.000 0.976 227 R CA -0.087 55.970 56.100 -0.072 0.000 0.963 227 R CB 1.172 31.445 30.300 -0.046 0.000 1.150 227 R HN 0.754 nan 8.270 nan 0.000 0.478 228 V N -0.532 119.289 119.914 -0.155 0.000 2.867 228 V HA -0.175 3.940 4.120 -0.007 0.000 0.260 228 V C 1.064 177.053 176.094 -0.176 0.000 1.099 228 V CA 1.580 63.726 62.300 -0.257 0.000 1.122 228 V CB -0.412 31.148 31.823 -0.438 0.000 0.708 228 V HN 0.603 nan 8.190 nan 0.000 0.490 229 E N 0.689 120.846 120.200 -0.071 0.000 2.158 229 E HA -0.088 4.258 4.350 -0.007 0.000 0.191 229 E C 2.256 178.886 176.600 0.049 0.000 0.982 229 E CA 1.121 57.539 56.400 0.030 0.000 0.823 229 E CB -0.426 29.299 29.700 0.042 0.000 0.766 229 E HN 0.725 nan 8.360 nan 0.000 0.468 230 Q N 0.059 119.861 119.800 0.004 0.000 2.369 230 Q HA 0.020 4.356 4.340 -0.007 0.000 0.206 230 Q C 0.232 176.238 176.000 0.011 0.000 0.963 230 Q CA 0.234 56.043 55.803 0.010 0.000 0.894 230 Q CB 0.051 28.782 28.738 -0.012 0.000 0.965 230 Q HN 0.264 nan 8.270 nan 0.000 0.475 231 L N 0.905 122.114 121.223 -0.023 0.000 2.476 231 L HA 0.101 4.437 4.340 -0.007 0.000 0.264 231 L C 0.260 177.228 176.870 0.164 0.000 1.224 231 L CA -0.106 54.693 54.840 -0.069 0.000 0.821 231 L CB 0.614 42.399 42.059 -0.456 0.000 1.101 231 L HN 0.085 nan 8.230 nan 0.000 0.488 232 S N 0.131 115.951 115.700 0.200 0.000 2.546 232 S HA 0.378 4.843 4.470 -0.007 0.000 0.272 232 S C 0.520 175.394 174.600 0.457 0.000 1.140 232 S CA -0.912 57.493 58.200 0.342 0.000 0.920 232 S CB 1.762 65.084 63.200 0.203 0.000 1.083 232 S HN 0.605 nan 8.310 nan 0.000 0.476 233 L N 1.327 122.867 121.223 0.528 0.000 2.402 233 L HA -0.406 3.930 4.340 -0.007 0.000 0.240 233 L C 3.042 180.349 176.870 0.728 0.000 1.135 233 L CA 2.538 57.735 54.840 0.595 0.000 0.830 233 L CB -0.977 41.347 42.059 0.443 0.000 0.988 233 L HN 0.986 nan 8.230 nan 0.000 0.428 234 E N -0.180 120.333 120.200 0.523 0.000 2.130 234 E HA -0.264 4.082 4.350 -0.007 0.000 0.196 234 E C 1.530 178.332 176.600 0.336 0.000 0.998 234 E CA 2.022 58.685 56.400 0.438 0.000 0.806 234 E CB -0.814 29.036 29.700 0.250 0.000 0.738 234 E HN 0.645 nan 8.360 nan 0.000 0.459 235 D N 0.612 121.151 120.400 0.232 0.000 2.092 235 D HA -0.137 4.498 4.640 -0.007 0.000 0.193 235 D C 1.987 178.321 176.300 0.057 0.000 0.994 235 D CA 1.110 55.140 54.000 0.051 0.000 0.828 235 D CB -0.538 40.184 40.800 -0.131 0.000 0.963 235 D HN 0.246 nan 8.370 nan 0.000 0.450 236 F N 0.157 120.225 119.950 0.196 0.000 2.202 236 F HA -0.129 4.394 4.527 -0.006 0.000 0.301 236 F C 2.256 178.135 175.800 0.132 0.000 1.082 236 F CA 0.742 58.852 58.000 0.184 0.000 1.313 236 F CB -0.532 38.528 39.000 0.099 0.000 1.024 236 F HN -0.091 nan 8.300 nan 0.000 0.495 237 F N 0.218 120.375 119.950 0.345 0.000 2.118 237 F HA -0.084 4.438 4.527 -0.008 0.000 0.293 237 F C 2.288 178.101 175.800 0.020 0.000 1.102 237 F CA 1.120 59.211 58.000 0.153 0.000 1.247 237 F CB -0.815 38.166 39.000 -0.032 0.000 1.017 237 F HN -0.274 nan 8.300 nan 0.000 0.475 238 K N 0.561 121.057 120.400 0.161 0.000 2.077 238 K HA -0.240 4.076 4.320 -0.007 0.000 0.213 238 K C 2.022 178.642 176.600 0.034 0.000 1.051 238 K CA 2.254 58.564 56.287 0.038 0.000 0.929 238 K CB -0.660 31.858 32.500 0.032 0.000 0.715 238 K HN 0.401 nan 8.250 nan 0.000 0.451 239 L N -2.492 118.773 121.223 0.070 0.000 2.416 239 L HA 0.061 4.396 4.340 -0.007 0.000 0.216 239 L C 2.294 179.138 176.870 -0.043 0.000 1.098 239 L CA 0.561 55.420 54.840 0.031 0.000 0.840 239 L CB -0.526 41.574 42.059 0.067 0.000 0.981 239 L HN -0.005 nan 8.230 nan 0.000 0.462 240 Y N 2.724 122.921 120.300 -0.172 0.000 2.181 240 Y HA -0.212 4.334 4.550 -0.006 0.000 0.288 240 Y C 2.961 178.757 175.900 -0.174 0.000 1.146 240 Y CA 2.255 60.131 58.100 -0.374 0.000 1.164 240 Y CB -0.179 38.118 38.460 -0.272 0.000 0.982 240 Y HN 0.297 nan 8.280 nan 0.000 0.515 241 R N 0.069 120.561 120.500 -0.014 0.000 2.249 241 R HA -0.135 4.201 4.340 -0.007 0.000 0.230 241 R C 1.369 177.588 176.300 -0.136 0.000 1.121 241 R CA 1.890 57.953 56.100 -0.061 0.000 0.997 241 R CB -0.826 29.468 30.300 -0.009 0.000 0.867 241 R HN 0.445 nan 8.270 nan 0.000 0.465 242 L N -0.010 121.122 121.223 -0.152 0.000 2.354 242 L HA 0.061 4.397 4.340 -0.007 0.000 0.212 242 L C 2.229 178.984 176.870 -0.191 0.000 1.091 242 L CA -0.055 54.703 54.840 -0.135 0.000 0.828 242 L CB -0.200 41.807 42.059 -0.087 0.000 0.973 242 L HN 0.067 nan 8.230 nan 0.000 0.461 243 I N 0.575 120.955 120.570 -0.318 0.000 2.113 243 I HA -0.265 3.900 4.170 -0.007 0.000 0.238 243 I C 2.138 178.067 176.117 -0.313 0.000 1.070 243 I CA 1.602 62.694 61.300 -0.346 0.000 1.332 243 I CB -0.740 36.933 38.000 -0.544 0.000 1.044 243 I HN 0.365 nan 8.210 nan 0.000 0.402 244 E N 0.634 120.572 120.200 -0.436 0.000 2.438 244 E HA -0.067 4.278 4.350 -0.007 0.000 0.192 244 E C -0.521 175.985 176.600 -0.158 0.000 1.110 244 E CA -0.089 56.152 56.400 -0.264 0.000 0.893 244 E CB 0.039 29.578 29.700 -0.269 0.000 0.990 244 E HN 0.338 nan 8.360 nan 0.000 0.490 245 D N -1.015 119.294 120.400 -0.150 0.000 4.658 245 D HA -0.156 4.480 4.640 -0.007 0.000 0.304 245 D C -0.631 175.622 176.300 -0.078 0.000 2.363 245 D CA 1.114 55.057 54.000 -0.094 0.000 1.179 245 D CB -0.789 39.973 40.800 -0.063 0.000 1.091 245 D HN 0.168 nan 8.370 nan 0.000 1.274 246 S N 0.000 115.670 115.700 -0.050 0.000 2.498 246 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 246 S CA 0.000 58.179 58.200 -0.034 0.000 1.107 246 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 246 S HN 0.000 nan 8.310 nan 0.000 0.517