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 2gu1_1_A DATA FIRST_RESID 7 DATA SEQUENCE RIHYMVKVGD TLSGIFAQLG VPYSILQKIL SVDLDHLQLD MIQPGEELEL DATA SEQUENCE MMDDMGQLSR LIYHMSIVEK AIYTRENDGS FSYDFQEISG EWREILFSGE DATA SEQUENCE INGSFSVSAR RVGLTSSQVA NITQVMKDKI DFSRSLRAXD RFDILVKQQY DATA SEQUENCE LGEHNTGNSE IKAISFKLAK GDVSAFLAED GRFYDRAGNS LERAFNRYPV DATA SEQUENCE DKAYRQITSG FNPKRKHPVT GRVVPHNGTD FATPIGAPVY STGDGKVIVV DATA SEQUENCE RKHPYAGNYL VIEHNSVYKT RYLHLDKILV KKGQLVKRGQ KIALAGATGR DATA SEQUENCE LTGPHLHFEV LVRNRPVDAM KADLP 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.204 176.300 -0.160 0.000 0.893 7 R CA 0.000 56.030 56.100 -0.117 0.000 0.921 7 R CB 0.000 30.219 30.300 -0.136 0.000 0.687 8 I N 4.400 124.860 120.570 -0.184 0.000 2.406 8 I HA 0.379 4.585 4.170 0.060 0.000 0.290 8 I C -0.362 175.662 176.117 -0.155 0.000 0.999 8 I CA -0.941 60.290 61.300 -0.115 0.000 1.124 8 I CB 1.697 39.679 38.000 -0.031 0.000 1.289 8 I HN 0.467 nan 8.210 nan 0.000 0.441 9 H N 6.111 125.238 119.070 0.095 0.000 2.556 9 H HA 0.277 4.870 4.556 0.062 0.000 0.310 9 H C -1.500 173.910 175.328 0.138 0.000 1.057 9 H CA -0.348 55.763 56.048 0.105 0.000 1.264 9 H CB 1.591 31.381 29.762 0.045 0.000 1.404 9 H HN 0.481 nan 8.280 nan 0.000 0.462 10 Y N 3.602 123.999 120.300 0.163 0.000 2.331 10 Y HA 0.254 4.847 4.550 0.072 0.000 0.334 10 Y C -0.616 175.354 175.900 0.116 0.000 0.960 10 Y CA -0.902 57.266 58.100 0.114 0.000 1.130 10 Y CB 1.349 39.864 38.460 0.091 0.000 1.164 10 Y HN 0.573 nan 8.280 nan 0.000 0.458 11 M N 7.338 126.675 119.600 -0.439 0.000 2.113 11 M HA 0.477 4.993 4.480 0.060 0.000 0.352 11 M C -1.315 174.778 176.300 -0.345 0.000 1.170 11 M CA -0.651 54.505 55.300 -0.241 0.000 1.053 11 M CB 0.498 32.988 32.600 -0.183 0.000 1.601 11 M HN 0.502 nan 8.290 nan 0.000 0.459 12 V N 6.180 126.112 119.914 0.029 0.000 2.673 12 V HA 0.077 4.233 4.120 0.060 0.000 0.303 12 V C 0.136 176.262 176.094 0.054 0.000 1.046 12 V CA 0.362 62.760 62.300 0.162 0.000 1.126 12 V CB 0.173 32.111 31.823 0.190 0.000 0.934 12 V HN 0.840 nan 8.190 nan 0.000 0.487 13 K N 2.766 123.220 120.400 0.089 0.000 2.350 13 K HA 0.626 4.982 4.320 0.060 0.000 0.241 13 K C -1.034 175.603 176.600 0.062 0.000 0.994 13 K CA -1.096 55.218 56.287 0.045 0.000 0.839 13 K CB 1.991 34.507 32.500 0.027 0.000 1.244 13 K HN 0.337 nan 8.250 nan 0.000 0.443 14 V N 1.788 121.726 119.914 0.040 0.000 2.644 14 V HA 0.006 4.162 4.120 0.060 0.000 0.305 14 V C 1.397 177.515 176.094 0.039 0.000 1.053 14 V CA 1.989 64.310 62.300 0.035 0.000 1.186 14 V CB -0.047 31.790 31.823 0.023 0.000 0.895 14 V HN 1.149 nan 8.190 nan 0.000 0.490 15 G N 3.601 112.421 108.800 0.034 0.000 2.241 15 G HA2 -0.194 3.802 3.960 0.060 0.000 0.244 15 G HA3 -0.194 3.802 3.960 0.060 0.000 0.244 15 G C -0.016 174.903 174.900 0.031 0.000 0.998 15 G CA 0.067 45.184 45.100 0.028 0.000 0.621 15 G HN 0.675 nan 8.290 nan 0.000 0.519 16 D N 1.692 122.124 120.400 0.053 0.000 2.372 16 D HA 0.530 5.206 4.640 0.060 0.000 0.243 16 D C 0.961 177.263 176.300 0.004 0.000 1.121 16 D CA 1.334 55.364 54.000 0.050 0.000 0.898 16 D CB 1.321 42.196 40.800 0.125 0.000 1.202 16 D HN 0.594 nan 8.370 nan 0.000 0.428 17 T N -1.411 113.120 114.554 -0.037 0.000 2.906 17 T HA 0.204 4.589 4.350 0.060 0.000 0.295 17 T C 0.992 175.604 174.700 -0.147 0.000 1.075 17 T CA -0.908 61.143 62.100 -0.081 0.000 1.005 17 T CB 1.295 70.117 68.868 -0.077 0.000 1.136 17 T HN 0.117 nan 8.240 nan 0.000 0.498 18 L N 1.900 122.987 121.223 -0.226 0.000 2.043 18 L HA -0.107 4.269 4.340 0.060 0.000 0.212 18 L C 2.529 179.152 176.870 -0.413 0.000 1.075 18 L CA 3.059 57.669 54.840 -0.383 0.000 0.752 18 L CB -1.427 40.329 42.059 -0.505 0.000 0.891 18 L HN 1.025 nan 8.230 nan 0.000 0.432 19 S N -0.910 114.613 115.700 -0.294 0.000 2.383 19 S HA -0.093 4.412 4.470 0.060 0.000 0.227 19 S C 2.067 176.619 174.600 -0.081 0.000 1.026 19 S CA 0.921 59.002 58.200 -0.198 0.000 0.981 19 S CB -0.989 62.132 63.200 -0.130 0.000 0.818 19 S HN 0.485 nan 8.310 nan 0.000 0.472 20 G N 1.595 110.347 108.800 -0.080 0.000 2.403 20 G HA2 0.039 4.035 3.960 0.060 0.000 0.216 20 G HA3 0.039 4.035 3.960 0.060 0.000 0.216 20 G C 1.432 176.299 174.900 -0.055 0.000 1.154 20 G CA 0.762 45.837 45.100 -0.043 0.000 0.784 20 G HN 0.559 nan 8.290 nan 0.000 0.538 21 I N -0.169 120.334 120.570 -0.112 0.000 2.252 21 I HA -0.096 4.110 4.170 0.060 0.000 0.245 21 I C 2.373 178.478 176.117 -0.020 0.000 1.102 21 I CA 0.705 61.870 61.300 -0.224 0.000 1.385 21 I CB -0.214 37.572 38.000 -0.357 0.000 1.064 21 I HN 0.012 nan 8.210 nan 0.000 0.414 22 F N 1.171 120.994 119.950 -0.212 0.000 2.171 22 F HA -0.175 4.380 4.527 0.046 0.000 0.300 22 F C 2.587 178.323 175.800 -0.107 0.000 1.090 22 F CA 0.975 58.880 58.000 -0.159 0.000 1.293 22 F CB -1.172 37.740 39.000 -0.147 0.000 1.013 22 F HN 0.018 nan 8.300 nan 0.000 0.486 23 A N 0.184 123.068 122.820 0.106 0.000 1.877 23 A HA -0.247 4.109 4.320 0.060 0.000 0.216 23 A C 2.200 179.788 177.584 0.008 0.000 1.186 23 A CA 1.772 53.838 52.037 0.049 0.000 0.620 23 A CB -1.029 17.993 19.000 0.036 0.000 0.822 23 A HN 0.543 nan 8.150 nan 0.000 0.443 24 Q N -0.466 119.326 119.800 -0.013 0.000 2.297 24 Q HA 0.059 4.435 4.340 0.060 0.000 0.204 24 Q C 1.383 177.365 176.000 -0.030 0.000 0.962 24 Q CA 1.231 57.025 55.803 -0.016 0.000 0.879 24 Q CB -0.322 28.412 28.738 -0.006 0.000 0.947 24 Q HN 0.582 nan 8.270 nan 0.000 0.462 25 L N 0.256 121.435 121.223 -0.072 0.000 2.611 25 L HA 0.293 4.669 4.340 0.060 0.000 0.229 25 L C 0.972 177.781 176.870 -0.101 0.000 1.137 25 L CA 0.365 55.149 54.840 -0.092 0.000 0.901 25 L CB -0.007 41.958 42.059 -0.158 0.000 1.098 25 L HN 0.599 nan 8.230 nan 0.000 0.456 26 G N 0.334 109.090 108.800 -0.072 0.000 2.148 26 G HA2 -0.259 3.737 3.960 0.060 0.000 0.254 26 G HA3 -0.259 3.737 3.960 0.060 0.000 0.254 26 G C 0.289 175.134 174.900 -0.091 0.000 0.981 26 G CA 0.145 45.208 45.100 -0.062 0.000 0.670 26 G HN 0.135 nan 8.290 nan 0.000 0.528 27 V N 1.648 121.463 119.914 -0.166 0.000 2.637 27 V HA 0.353 4.509 4.120 0.060 0.000 0.296 27 V C -0.978 175.086 176.094 -0.051 0.000 1.046 27 V CA -1.013 61.153 62.300 -0.223 0.000 1.066 27 V CB 1.054 32.491 31.823 -0.642 0.000 0.968 27 V HN 0.182 nan 8.190 nan 0.000 0.483 28 P HA 0.058 nan 4.420 nan 0.000 0.269 28 P C 0.287 177.663 177.300 0.127 0.000 1.215 28 P CA -0.108 63.032 63.100 0.066 0.000 0.780 28 P CB 0.407 32.140 31.700 0.055 0.000 0.898 29 Y N 2.445 122.768 120.300 0.039 0.000 2.128 29 Y HA -0.301 4.247 4.550 -0.004 0.000 0.284 29 Y C 2.388 178.321 175.900 0.055 0.000 1.154 29 Y CA 2.621 60.748 58.100 0.046 0.000 1.149 29 Y CB -0.877 37.599 38.460 0.026 0.000 0.976 29 Y HN 0.411 nan 8.280 nan 0.000 0.505 30 S N 0.025 115.781 115.700 0.093 0.000 2.387 30 S HA -0.212 4.294 4.470 0.060 0.000 0.230 30 S C 1.883 176.463 174.600 -0.034 0.000 1.035 30 S CA 1.624 59.833 58.200 0.014 0.000 1.014 30 S CB -0.835 62.424 63.200 0.098 0.000 0.836 30 S HN 0.450 nan 8.310 nan 0.000 0.466 31 I N 1.297 121.870 120.570 0.005 0.000 2.406 31 I HA 0.060 4.265 4.170 0.060 0.000 0.249 31 I C 2.372 178.467 176.117 -0.036 0.000 1.122 31 I CA 0.549 61.856 61.300 0.013 0.000 1.431 31 I CB -1.404 36.614 38.000 0.030 0.000 1.087 31 I HN 0.346 nan 8.210 nan 0.000 0.424 32 L N 1.216 122.440 121.223 0.001 0.000 2.012 32 L HA -0.215 4.160 4.340 0.060 0.000 0.210 32 L C 2.441 179.160 176.870 -0.251 0.000 1.073 32 L CA 1.942 56.735 54.840 -0.079 0.000 0.748 32 L CB -0.868 41.123 42.059 -0.113 0.000 0.891 32 L HN 0.167 nan 8.230 nan 0.000 0.431 33 Q N -0.079 119.542 119.800 -0.298 0.000 2.170 33 Q HA -0.166 4.210 4.340 0.060 0.000 0.203 33 Q C 2.152 178.061 176.000 -0.150 0.000 0.976 33 Q CA 1.217 56.911 55.803 -0.181 0.000 0.858 33 Q CB -0.420 28.206 28.738 -0.186 0.000 0.907 33 Q HN 0.471 nan 8.270 nan 0.000 0.433 34 K N 0.182 120.496 120.400 -0.143 0.000 2.155 34 K HA 0.007 4.362 4.320 0.060 0.000 0.203 34 K C 2.003 178.480 176.600 -0.205 0.000 1.052 34 K CA 0.435 56.658 56.287 -0.106 0.000 0.948 34 K CB -0.130 32.417 32.500 0.079 0.000 0.728 34 K HN 0.194 nan 8.250 nan 0.000 0.448 35 I N 0.687 121.050 120.570 -0.345 0.000 2.286 35 I HA -0.187 4.019 4.170 0.060 0.000 0.245 35 I C 2.089 178.042 176.117 -0.274 0.000 1.104 35 I CA 0.772 61.830 61.300 -0.403 0.000 1.397 35 I CB -0.831 36.845 38.000 -0.539 0.000 1.072 35 I HN 0.007 nan 8.210 nan 0.000 0.417 36 L N 0.417 121.488 121.223 -0.254 0.000 2.083 36 L HA -0.163 4.213 4.340 0.060 0.000 0.209 36 L C 2.824 179.582 176.870 -0.185 0.000 1.083 36 L CA 1.554 56.331 54.840 -0.105 0.000 0.752 36 L CB -1.224 40.827 42.059 -0.013 0.000 0.899 36 L HN 0.185 nan 8.230 nan 0.000 0.433 37 S N -1.257 114.079 115.700 -0.607 0.000 2.356 37 S HA -0.170 4.336 4.470 0.060 0.000 0.223 37 S C 2.087 176.491 174.600 -0.327 0.000 1.032 37 S CA 1.613 59.265 58.200 -0.913 0.000 1.005 37 S CB -0.353 62.376 63.200 -0.785 0.000 0.867 37 S HN 0.257 nan 8.310 nan 0.000 0.449 38 V N 1.274 121.118 119.914 -0.116 0.000 2.667 38 V HA -0.047 4.109 4.120 0.060 0.000 0.252 38 V C 1.724 177.893 176.094 0.124 0.000 1.065 38 V CA 2.297 64.632 62.300 0.057 0.000 1.083 38 V CB -0.605 31.354 31.823 0.226 0.000 0.692 38 V HN 0.505 nan 8.190 nan 0.000 0.468 39 D N -0.677 119.792 120.400 0.115 0.000 2.363 39 D HA -0.082 4.593 4.640 0.060 0.000 0.226 39 D C 1.758 178.013 176.300 -0.076 0.000 1.020 39 D CA 0.566 54.648 54.000 0.137 0.000 0.892 39 D CB -0.008 40.874 40.800 0.136 0.000 0.900 39 D HN 0.461 nan 8.370 nan 0.000 0.531 40 L N 0.457 121.595 121.223 -0.141 0.000 2.042 40 L HA -0.135 4.240 4.340 0.060 0.000 0.210 40 L C 1.059 177.694 176.870 -0.391 0.000 1.076 40 L CA 1.894 56.565 54.840 -0.282 0.000 0.749 40 L CB -0.390 41.589 42.059 -0.133 0.000 0.893 40 L HN -0.042 nan 8.230 nan 0.000 0.432 41 D N -1.829 118.314 120.400 -0.428 0.000 2.349 41 D HA -0.028 4.648 4.640 0.060 0.000 0.224 41 D C 1.095 176.796 176.300 -0.999 0.000 1.029 41 D CA 0.586 54.184 54.000 -0.670 0.000 0.879 41 D CB 0.125 40.516 40.800 -0.683 0.000 0.906 41 D HN 0.627 nan 8.370 nan 0.000 0.528 42 H N -0.717 118.159 119.070 -0.323 0.000 2.916 42 H HA 0.183 4.774 4.556 0.058 0.000 0.229 42 H C 1.075 176.277 175.328 -0.210 0.000 0.917 42 H CA -0.056 55.798 56.048 -0.323 0.000 1.048 42 H CB 1.444 30.869 29.762 -0.561 0.000 1.417 42 H HN -0.092 nan 8.280 nan 0.000 0.445 43 L N 2.845 124.009 121.223 -0.098 0.000 3.739 43 L HA -0.273 4.103 4.340 0.060 0.000 0.442 43 L C 1.157 178.065 176.870 0.063 0.000 1.241 43 L CA 0.178 54.960 54.840 -0.096 0.000 0.819 43 L CB -0.780 41.101 42.059 -0.298 0.000 1.679 43 L HN 0.362 nan 8.230 nan 0.000 0.889 44 Q N -0.246 119.660 119.800 0.178 0.000 2.165 44 Q HA 0.050 4.426 4.340 0.060 0.000 0.197 44 Q C 2.136 178.314 176.000 0.297 0.000 0.952 44 Q CA 1.026 57.017 55.803 0.315 0.000 0.848 44 Q CB 0.195 29.232 28.738 0.498 0.000 0.931 44 Q HN 0.691 nan 8.270 nan 0.000 0.470 45 L N 1.164 122.466 121.223 0.132 0.000 2.275 45 L HA -0.151 4.225 4.340 0.060 0.000 0.215 45 L C 1.472 178.288 176.870 -0.090 0.000 1.119 45 L CA 0.658 55.415 54.840 -0.138 0.000 0.790 45 L CB -0.218 41.692 42.059 -0.248 0.000 0.919 45 L HN 0.055 nan 8.230 nan 0.000 0.443 46 D N 0.268 120.697 120.400 0.049 0.000 2.269 46 D HA -0.101 4.574 4.640 0.060 0.000 0.208 46 D C 1.863 178.208 176.300 0.076 0.000 0.963 46 D CA 0.895 54.947 54.000 0.086 0.000 0.864 46 D CB 0.100 41.038 40.800 0.229 0.000 0.936 46 D HN 0.429 nan 8.370 nan 0.000 0.505 47 M N -0.048 119.614 119.600 0.104 0.000 2.549 47 M HA 0.250 4.765 4.480 0.060 0.000 0.273 47 M C 0.134 176.518 176.300 0.140 0.000 1.213 47 M CA -0.326 55.049 55.300 0.125 0.000 0.976 47 M CB -0.302 32.395 32.600 0.161 0.000 1.457 47 M HN -0.200 nan 8.290 nan 0.000 0.485 48 I N 0.073 120.672 120.570 0.048 0.000 2.683 48 I HA 0.156 4.362 4.170 0.060 0.000 0.286 48 I C -0.447 175.729 176.117 0.098 0.000 1.175 48 I CA 0.090 61.418 61.300 0.047 0.000 1.429 48 I CB 0.388 38.305 38.000 -0.138 0.000 1.371 48 I HN 0.315 nan 8.210 nan 0.000 0.569 49 Q N 5.829 125.721 119.800 0.154 0.000 2.387 49 Q HA 0.536 4.912 4.340 0.060 0.000 0.273 49 Q C -2.524 173.542 176.000 0.110 0.000 1.089 49 Q CA -2.081 53.791 55.803 0.115 0.000 0.824 49 Q CB 1.714 30.520 28.738 0.114 0.000 1.367 49 Q HN 0.474 nan 8.270 nan 0.000 0.443 50 P HA 0.048 nan 4.420 nan 0.000 0.265 50 P C 0.626 177.960 177.300 0.057 0.000 1.193 50 P CA 1.234 64.371 63.100 0.062 0.000 0.765 50 P CB 0.389 32.114 31.700 0.041 0.000 0.823 51 G N 1.787 110.614 108.800 0.046 0.000 2.279 51 G HA2 -0.195 3.801 3.960 0.060 0.000 0.223 51 G HA3 -0.195 3.801 3.960 0.060 0.000 0.223 51 G C 0.157 175.094 174.900 0.062 0.000 1.015 51 G CA -0.332 44.788 45.100 0.033 0.000 0.621 51 G HN 0.537 nan 8.290 nan 0.000 0.506 52 E N 0.824 121.098 120.200 0.124 0.000 2.369 52 E HA 0.555 4.940 4.350 0.060 0.000 0.255 52 E C -0.101 176.628 176.600 0.214 0.000 1.172 52 E CA -0.021 56.497 56.400 0.195 0.000 0.932 52 E CB 0.632 30.532 29.700 0.333 0.000 1.040 52 E HN 0.532 nan 8.360 nan 0.000 0.454 53 E N 0.638 121.011 120.200 0.289 0.000 2.266 53 E HA 0.415 4.800 4.350 0.060 0.000 0.268 53 E C -1.025 175.839 176.600 0.439 0.000 0.879 53 E CA -0.513 56.069 56.400 0.303 0.000 0.762 53 E CB 1.784 31.607 29.700 0.205 0.000 1.199 53 E HN 0.213 nan 8.360 nan 0.000 0.422 54 L N 1.844 123.308 121.223 0.402 0.000 2.329 54 L HA 0.457 4.832 4.340 0.060 0.000 0.279 54 L C -0.355 176.716 176.870 0.334 0.000 1.014 54 L CA -0.577 54.480 54.840 0.361 0.000 0.814 54 L CB 1.783 44.007 42.059 0.274 0.000 1.257 54 L HN 0.557 nan 8.230 nan 0.000 0.424 55 E N 3.996 124.366 120.200 0.284 0.000 2.185 55 E HA 0.469 4.855 4.350 0.060 0.000 0.261 55 E C -1.517 175.138 176.600 0.091 0.000 0.879 55 E CA -0.585 55.923 56.400 0.180 0.000 0.756 55 E CB 1.287 31.150 29.700 0.270 0.000 1.152 55 E HN 0.461 nan 8.360 nan 0.000 0.416 56 L N 4.718 125.949 121.223 0.013 0.000 2.296 56 L HA 0.478 4.854 4.340 0.060 0.000 0.286 56 L C -0.318 176.530 176.870 -0.037 0.000 1.023 56 L CA -0.948 53.885 54.840 -0.012 0.000 0.812 56 L CB 1.250 43.266 42.059 -0.072 0.000 1.223 56 L HN 0.534 nan 8.230 nan 0.000 0.421 57 M N 4.732 124.330 119.600 -0.003 0.000 2.101 57 M HA 0.473 4.989 4.480 0.060 0.000 0.340 57 M C -0.524 175.772 176.300 -0.007 0.000 1.057 57 M CA -0.486 54.809 55.300 -0.009 0.000 0.984 57 M CB 1.586 34.195 32.600 0.014 0.000 1.560 57 M HN 0.439 nan 8.290 nan 0.000 0.435 58 M N 2.360 121.946 119.600 -0.023 0.000 2.423 58 M HA 0.367 4.882 4.480 0.060 0.000 0.335 58 M C 0.045 176.336 176.300 -0.016 0.000 1.177 58 M CA -0.860 54.427 55.300 -0.022 0.000 1.038 58 M CB 0.960 33.539 32.600 -0.035 0.000 1.641 58 M HN 0.568 nan 8.290 nan 0.000 0.455 59 D N 0.699 121.091 120.400 -0.013 0.000 2.478 59 D HA 0.198 4.874 4.640 0.060 0.000 0.274 59 D C 0.023 176.316 176.300 -0.012 0.000 1.234 59 D CA -0.344 53.648 54.000 -0.013 0.000 1.069 59 D CB 0.348 41.140 40.800 -0.014 0.000 1.113 59 D HN 0.501 nan 8.370 nan 0.000 0.571 60 D N -1.243 119.151 120.400 -0.011 0.000 2.218 60 D HA -0.123 4.553 4.640 0.060 0.000 0.204 60 D C 1.496 177.791 176.300 -0.009 0.000 0.976 60 D CA 0.944 54.938 54.000 -0.009 0.000 0.853 60 D CB -0.221 40.574 40.800 -0.009 0.000 0.939 60 D HN 0.367 nan 8.370 nan 0.000 0.481 61 M N -0.528 119.066 119.600 -0.009 0.000 2.561 61 M HA 0.129 4.645 4.480 0.060 0.000 0.238 61 M C 0.897 177.191 176.300 -0.010 0.000 1.131 61 M CA 0.588 55.884 55.300 -0.008 0.000 1.046 61 M CB 0.334 32.930 32.600 -0.006 0.000 1.532 61 M HN 0.173 nan 8.290 nan 0.000 0.497 62 G N 1.188 109.980 108.800 -0.013 0.000 2.153 62 G HA2 -0.204 3.792 3.960 0.060 0.000 0.252 62 G HA3 -0.204 3.792 3.960 0.060 0.000 0.252 62 G C -0.398 174.487 174.900 -0.025 0.000 0.994 62 G CA 0.149 45.238 45.100 -0.020 0.000 0.698 62 G HN 0.525 nan 8.290 nan 0.000 0.521 63 Q N -0.676 119.114 119.800 -0.016 0.000 2.245 63 Q HA 0.591 4.966 4.340 0.060 0.000 0.256 63 Q C 0.397 176.397 176.000 0.000 0.000 0.942 63 Q CA -1.194 54.603 55.803 -0.010 0.000 0.896 63 Q CB 1.835 30.577 28.738 0.007 0.000 1.272 63 Q HN 0.392 nan 8.270 nan 0.000 0.442 64 L N 2.198 123.422 121.223 0.003 0.000 2.584 64 L HA -0.095 4.281 4.340 0.060 0.000 0.272 64 L C 0.864 177.822 176.870 0.147 0.000 1.195 64 L CA 0.975 55.843 54.840 0.047 0.000 0.920 64 L CB 0.328 42.390 42.059 0.006 0.000 1.173 64 L HN 0.803 nan 8.230 nan 0.000 0.489 65 S N 4.346 120.106 115.700 0.100 0.000 2.524 65 S HA 0.277 4.783 4.470 0.060 0.000 0.222 65 S C 0.618 175.270 174.600 0.087 0.000 1.040 65 S CA -0.275 57.948 58.200 0.039 0.000 0.915 65 S CB 0.165 63.360 63.200 -0.009 0.000 0.831 65 S HN 0.709 nan 8.310 nan 0.000 0.492 66 R N -0.224 120.383 120.500 0.179 0.000 2.579 66 R HA 0.552 4.928 4.340 0.060 0.000 0.260 66 R C -2.574 173.856 176.300 0.216 0.000 1.103 66 R CA -0.768 55.468 56.100 0.228 0.000 0.942 66 R CB 1.314 31.678 30.300 0.107 0.000 1.251 66 R HN 0.269 nan 8.270 nan 0.000 0.450 67 L N 4.863 126.259 121.223 0.289 0.000 2.341 67 L HA 0.625 5.001 4.340 0.060 0.000 0.278 67 L C -1.713 175.318 176.870 0.268 0.000 1.005 67 L CA -0.482 54.502 54.840 0.239 0.000 0.818 67 L CB 1.713 43.903 42.059 0.219 0.000 1.259 67 L HN 0.645 nan 8.230 nan 0.000 0.418 68 I N 5.921 126.597 120.570 0.177 0.000 2.389 68 I HA 0.283 4.489 4.170 0.060 0.000 0.288 68 I C -1.234 174.942 176.117 0.099 0.000 0.999 68 I CA -0.361 60.975 61.300 0.060 0.000 1.129 68 I CB 1.402 39.338 38.000 -0.106 0.000 1.288 68 I HN 0.475 nan 8.210 nan 0.000 0.444 69 Y N 6.317 126.620 120.300 0.005 0.000 2.504 69 Y HA 0.371 4.959 4.550 0.064 0.000 0.339 69 Y C -0.204 175.674 175.900 -0.036 0.000 0.974 69 Y CA -0.994 57.148 58.100 0.070 0.000 1.232 69 Y CB 0.089 38.680 38.460 0.217 0.000 1.108 69 Y HN 0.484 nan 8.280 nan 0.000 0.509 70 H N 8.435 127.617 119.070 0.187 0.000 3.109 70 H HA 0.113 4.705 4.556 0.059 0.000 0.266 70 H C 0.924 176.172 175.328 -0.132 0.000 1.334 70 H CA 0.203 56.245 56.048 -0.010 0.000 1.456 70 H CB 0.624 30.419 29.762 0.055 0.000 1.587 70 H HN 0.844 nan 8.280 nan 0.000 0.500 71 M N 1.386 120.787 119.600 -0.330 0.000 2.229 71 M HA -0.101 4.415 4.480 0.060 0.000 0.264 71 M C 0.763 177.032 176.300 -0.052 0.000 1.063 71 M CA 1.040 56.154 55.300 -0.311 0.000 1.114 71 M CB 0.322 32.717 32.600 -0.343 0.000 1.387 71 M HN 0.509 nan 8.290 nan 0.000 0.420 72 S N -1.127 114.558 115.700 -0.024 0.000 2.661 72 S HA 0.328 4.834 4.470 0.060 0.000 0.268 72 S C 0.405 174.998 174.600 -0.011 0.000 1.162 72 S CA -1.006 57.186 58.200 -0.013 0.000 0.817 72 S CB 0.301 63.488 63.200 -0.021 0.000 1.141 72 S HN 0.350 nan 8.310 nan 0.000 0.477 73 I N -0.052 120.490 120.570 -0.048 0.000 3.176 73 I HA 0.151 4.357 4.170 0.060 0.000 0.275 73 I C 1.195 177.283 176.117 -0.047 0.000 1.298 73 I CA 0.908 62.172 61.300 -0.059 0.000 1.445 73 I CB -0.484 37.456 38.000 -0.101 0.000 1.075 73 I HN 0.558 nan 8.210 nan 0.000 0.482 74 V N -2.294 117.590 119.914 -0.051 0.000 3.346 74 V HA 0.457 4.612 4.120 0.060 0.000 0.309 74 V C 0.060 176.108 176.094 -0.076 0.000 1.457 74 V CA -0.307 61.959 62.300 -0.057 0.000 1.069 74 V CB -0.583 31.205 31.823 -0.058 0.000 0.944 74 V HN 0.399 nan 8.190 nan 0.000 0.449 75 E N 1.817 121.967 120.200 -0.083 0.000 2.304 75 E HA 0.653 5.038 4.350 0.060 0.000 0.277 75 E C -1.398 175.081 176.600 -0.202 0.000 0.898 75 E CA -0.707 55.595 56.400 -0.164 0.000 0.764 75 E CB 2.504 32.231 29.700 0.045 0.000 1.216 75 E HN 0.623 nan 8.360 nan 0.000 0.419 76 K N 0.012 120.170 120.400 -0.404 0.000 2.542 76 K HA 0.802 5.158 4.320 0.060 0.000 0.259 76 K C -1.521 174.878 176.600 -0.335 0.000 0.932 76 K CA -1.048 55.037 56.287 -0.336 0.000 0.820 76 K CB 2.075 34.364 32.500 -0.352 0.000 1.345 76 K HN 0.380 nan 8.250 nan 0.000 0.432 77 A N 3.868 126.619 122.820 -0.116 0.000 2.276 77 A HA 0.619 4.975 4.320 0.060 0.000 0.316 77 A C -0.567 176.879 177.584 -0.230 0.000 1.229 77 A CA -0.930 51.045 52.037 -0.104 0.000 0.851 77 A CB 0.083 19.274 19.000 0.319 0.000 1.165 77 A HN 0.707 nan 8.150 nan 0.000 0.513 78 I N 2.549 122.801 120.570 -0.530 0.000 2.362 78 I HA 0.273 4.478 4.170 0.060 0.000 0.289 78 I C -1.301 174.577 176.117 -0.399 0.000 0.994 78 I CA -0.342 60.768 61.300 -0.317 0.000 1.158 78 I CB 1.115 38.955 38.000 -0.266 0.000 1.315 78 I HN 0.618 nan 8.210 nan 0.000 0.451 79 Y N 4.202 124.539 120.300 0.063 0.000 2.417 79 Y HA 0.379 4.969 4.550 0.067 0.000 0.336 79 Y C 0.396 176.494 175.900 0.329 0.000 0.961 79 Y CA -0.617 57.617 58.100 0.223 0.000 1.215 79 Y CB 1.503 40.102 38.460 0.231 0.000 1.120 79 Y HN 0.405 nan 8.280 nan 0.000 0.499 80 T N 4.202 118.936 114.554 0.301 0.000 2.794 80 T HA 0.349 4.734 4.350 0.060 0.000 0.280 80 T C -0.197 174.336 174.700 -0.278 0.000 0.987 80 T CA -0.915 61.228 62.100 0.073 0.000 0.993 80 T CB 0.953 69.807 68.868 -0.023 0.000 0.939 80 T HN 0.517 nan 8.240 nan 0.000 0.449 81 R N 2.538 122.610 120.500 -0.713 0.000 2.389 81 R HA 0.190 4.566 4.340 0.060 0.000 0.295 81 R C -0.103 175.907 176.300 -0.484 0.000 1.075 81 R CA -0.187 55.219 56.100 -1.156 0.000 1.005 81 R CB 0.451 30.123 30.300 -1.047 0.000 0.987 81 R HN 0.509 nan 8.270 nan 0.000 0.452 82 E N 2.504 122.478 120.200 -0.376 0.000 2.232 82 E HA 0.098 4.484 4.350 0.060 0.000 0.265 82 E C 0.307 176.818 176.600 -0.148 0.000 1.001 82 E CA -0.692 55.593 56.400 -0.191 0.000 0.870 82 E CB 0.918 30.542 29.700 -0.127 0.000 1.175 82 E HN 0.619 nan 8.360 nan 0.000 0.407 83 N N 1.277 119.920 118.700 -0.095 0.000 2.272 83 N HA -0.167 4.609 4.740 0.060 0.000 0.185 83 N C 0.816 176.294 175.510 -0.054 0.000 1.014 83 N CA 1.141 54.151 53.050 -0.068 0.000 0.870 83 N CB -0.036 38.423 38.487 -0.046 0.000 0.975 83 N HN 0.476 nan 8.380 nan 0.000 0.433 84 D N -0.960 119.409 120.400 -0.051 0.000 2.363 84 D HA 0.070 4.746 4.640 0.060 0.000 0.226 84 D C 1.303 177.587 176.300 -0.026 0.000 1.020 84 D CA 0.743 54.725 54.000 -0.030 0.000 0.892 84 D CB -0.299 40.488 40.800 -0.023 0.000 0.900 84 D HN 0.265 nan 8.370 nan 0.000 0.531 85 G N 0.014 108.784 108.800 -0.051 0.000 2.241 85 G HA2 -0.301 3.695 3.960 0.060 0.000 0.244 85 G HA3 -0.301 3.695 3.960 0.060 0.000 0.244 85 G C 0.522 175.423 174.900 0.001 0.000 0.998 85 G CA 0.439 45.523 45.100 -0.027 0.000 0.621 85 G HN 0.847 nan 8.290 nan 0.000 0.519 86 S N -0.267 115.426 115.700 -0.011 0.000 2.624 86 S HA 0.757 5.263 4.470 0.060 0.000 0.263 86 S C -0.218 174.392 174.600 0.018 0.000 1.287 86 S CA -0.440 57.797 58.200 0.061 0.000 0.990 86 S CB 1.378 64.581 63.200 0.005 0.000 0.950 86 S HN 0.486 nan 8.310 nan 0.000 0.561 87 F N 0.871 120.831 119.950 0.016 0.000 2.495 87 F HA 0.517 5.078 4.527 0.058 0.000 0.327 87 F C 0.739 176.582 175.800 0.071 0.000 1.103 87 F CA -0.460 57.579 58.000 0.064 0.000 0.949 87 F CB 2.281 41.356 39.000 0.125 0.000 1.142 87 F HN 0.842 nan 8.300 nan 0.000 0.457 88 S N 2.517 118.326 115.700 0.182 0.000 2.593 88 S HA 0.550 5.055 4.470 0.060 0.000 0.297 88 S C -1.319 173.370 174.600 0.148 0.000 1.112 88 S CA -0.674 57.605 58.200 0.132 0.000 1.043 88 S CB 1.685 64.907 63.200 0.037 0.000 1.054 88 S HN 0.590 nan 8.310 nan 0.000 0.516 89 Y N 1.053 121.323 120.300 -0.050 0.000 2.409 89 Y HA 0.613 5.198 4.550 0.057 0.000 0.339 89 Y C -1.059 174.714 175.900 -0.211 0.000 1.033 89 Y CA -0.435 57.517 58.100 -0.247 0.000 1.094 89 Y CB 1.672 39.918 38.460 -0.357 0.000 1.210 89 Y HN 0.886 nan 8.280 nan 0.000 0.456 90 D N 4.958 124.813 120.400 -0.909 0.000 2.990 90 D HA 0.201 4.876 4.640 0.060 0.000 0.227 90 D C -2.155 173.664 176.300 -0.802 0.000 1.249 90 D CA -0.355 53.282 54.000 -0.604 0.000 0.891 90 D CB 1.027 41.639 40.800 -0.312 0.000 1.647 90 D HN 0.352 nan 8.370 nan 0.000 0.530 91 F N 2.704 122.291 119.950 -0.605 0.000 2.444 91 F HA 0.511 5.073 4.527 0.058 0.000 0.342 91 F C -0.697 174.982 175.800 -0.202 0.000 1.121 91 F CA -0.270 57.490 58.000 -0.401 0.000 0.997 91 F CB 1.417 40.331 39.000 -0.143 0.000 1.130 91 F HN 0.260 nan 8.300 nan 0.000 0.454 92 Q N 4.767 124.010 119.800 -0.927 0.000 2.340 92 Q HA 0.341 4.717 4.340 0.060 0.000 0.268 92 Q C -1.390 174.133 176.000 -0.794 0.000 1.031 92 Q CA -0.817 54.603 55.803 -0.637 0.000 0.804 92 Q CB 2.585 31.099 28.738 -0.375 0.000 1.286 92 Q HN 0.697 nan 8.270 nan 0.000 0.448 93 E N 3.126 123.059 120.200 -0.446 0.000 2.234 93 E HA 0.447 4.833 4.350 0.060 0.000 0.266 93 E C -1.297 175.245 176.600 -0.097 0.000 0.877 93 E CA -0.528 55.719 56.400 -0.255 0.000 0.758 93 E CB 1.319 30.998 29.700 -0.035 0.000 1.170 93 E HN 0.520 nan 8.360 nan 0.000 0.415 94 I N 2.648 123.177 120.570 -0.068 0.000 2.377 94 I HA 0.188 4.394 4.170 0.060 0.000 0.293 94 I C 0.062 176.190 176.117 0.017 0.000 0.987 94 I CA -0.599 60.685 61.300 -0.025 0.000 1.185 94 I CB 1.923 39.901 38.000 -0.036 0.000 1.341 94 I HN 0.338 nan 8.210 nan 0.000 0.455 95 S N 4.817 120.547 115.700 0.049 0.000 2.592 95 S HA 0.426 4.932 4.470 0.060 0.000 0.305 95 S C 0.626 175.267 174.600 0.067 0.000 1.118 95 S CA -0.497 57.763 58.200 0.100 0.000 1.075 95 S CB -0.059 63.225 63.200 0.140 0.000 1.107 95 S HN 0.824 nan 8.310 nan 0.000 0.503 96 G N 3.756 112.560 108.800 0.007 0.000 2.820 96 G HA2 0.330 4.326 3.960 0.060 0.000 0.158 96 G HA3 0.330 4.326 3.960 0.060 0.000 0.158 96 G C -0.692 174.213 174.900 0.009 0.000 1.715 96 G CA -0.099 44.991 45.100 -0.017 0.000 1.057 96 G HN 0.633 nan 8.290 nan 0.000 0.525 97 E N -1.730 118.449 120.200 -0.036 0.000 2.288 97 E HA 0.458 4.843 4.350 0.060 0.000 0.268 97 E C -1.799 174.777 176.600 -0.041 0.000 0.885 97 E CA -0.476 55.949 56.400 0.041 0.000 0.767 97 E CB 1.940 31.669 29.700 0.050 0.000 1.220 97 E HN 0.465 nan 8.360 nan 0.000 0.427 98 W N 2.048 123.391 121.300 0.072 0.000 2.478 98 W HA 0.458 5.153 4.660 0.059 0.000 0.318 98 W C 0.044 176.589 176.519 0.044 0.000 1.062 98 W CA -0.691 56.704 57.345 0.084 0.000 1.210 98 W CB 1.200 30.703 29.460 0.073 0.000 1.325 98 W HN 0.427 nan 8.180 nan 0.000 0.496 99 R N 1.047 121.689 120.500 0.237 0.000 2.711 99 R HA 0.646 5.021 4.340 0.060 0.000 0.284 99 R C -0.720 175.665 176.300 0.142 0.000 0.968 99 R CA -0.992 55.167 56.100 0.098 0.000 0.924 99 R CB 1.936 32.182 30.300 -0.089 0.000 1.162 99 R HN 0.406 nan 8.270 nan 0.000 0.465 100 E N 2.174 122.426 120.200 0.086 0.000 2.216 100 E HA 0.335 4.720 4.350 0.060 0.000 0.279 100 E C -0.708 175.909 176.600 0.029 0.000 0.997 100 E CA -0.826 55.627 56.400 0.089 0.000 0.817 100 E CB 1.810 31.553 29.700 0.072 0.000 1.096 100 E HN 0.332 nan 8.360 nan 0.000 0.393 101 I N 3.679 124.267 120.570 0.030 0.000 2.619 101 I HA 0.275 4.481 4.170 0.060 0.000 0.292 101 I C -1.796 174.236 176.117 -0.142 0.000 1.100 101 I CA -0.902 60.329 61.300 -0.115 0.000 1.043 101 I CB 1.807 39.695 38.000 -0.186 0.000 1.239 101 I HN 0.419 nan 8.210 nan 0.000 0.420 102 L N 8.273 129.367 121.223 -0.215 0.000 2.280 102 L HA 0.507 4.882 4.340 0.060 0.000 0.287 102 L C -1.300 175.444 176.870 -0.209 0.000 1.023 102 L CA -0.010 54.767 54.840 -0.106 0.000 0.819 102 L CB 0.841 42.874 42.059 -0.042 0.000 1.212 102 L HN 0.333 nan 8.230 nan 0.000 0.420 103 F N 3.446 123.460 119.950 0.107 0.000 2.334 103 F HA 0.481 5.043 4.527 0.060 0.000 0.367 103 F C 0.515 176.404 175.800 0.149 0.000 1.115 103 F CA -0.126 57.955 58.000 0.134 0.000 1.116 103 F CB 1.124 40.229 39.000 0.176 0.000 1.230 103 F HN 0.399 nan 8.300 nan 0.000 0.484 104 S N 1.582 117.363 115.700 0.135 0.000 2.513 104 S HA 0.928 5.434 4.470 0.060 0.000 0.299 104 S C 0.045 174.426 174.600 -0.365 0.000 1.087 104 S CA -0.887 57.224 58.200 -0.149 0.000 1.012 104 S CB 1.996 65.114 63.200 -0.136 0.000 1.044 104 S HN 0.839 nan 8.310 nan 0.000 0.485 105 G N 0.540 108.702 108.800 -1.063 0.000 2.645 105 G HA2 0.620 4.616 3.960 0.060 0.000 0.292 105 G HA3 0.620 4.616 3.960 0.060 0.000 0.292 105 G C -1.985 172.473 174.900 -0.737 0.000 1.415 105 G CA -0.581 44.050 45.100 -0.782 0.000 0.785 105 G HN 0.616 nan 8.290 nan 0.000 0.483 106 E N -0.619 119.448 120.200 -0.222 0.000 2.277 106 E HA 0.506 4.891 4.350 0.060 0.000 0.266 106 E C -0.628 176.067 176.600 0.158 0.000 0.901 106 E CA -0.903 55.474 56.400 -0.039 0.000 0.782 106 E CB 1.750 31.437 29.700 -0.022 0.000 1.228 106 E HN 0.210 nan 8.360 nan 0.000 0.424 107 I N 4.265 124.961 120.570 0.211 0.000 2.363 107 I HA 0.133 4.338 4.170 0.060 0.000 0.292 107 I C 0.026 176.233 176.117 0.149 0.000 1.075 107 I CA 0.132 61.579 61.300 0.244 0.000 1.333 107 I CB -0.090 38.063 38.000 0.254 0.000 1.415 107 I HN 0.530 nan 8.210 nan 0.000 0.502 108 N N 3.738 122.517 118.700 0.133 0.000 1.952 108 N HA 0.109 4.885 4.740 0.060 0.000 0.231 108 N C 0.669 176.231 175.510 0.085 0.000 1.378 108 N CA 0.053 53.157 53.050 0.090 0.000 0.828 108 N CB 1.166 39.695 38.487 0.069 0.000 1.097 108 N HN 0.582 nan 8.380 nan 0.000 0.476 109 G N 0.484 109.347 108.800 0.105 0.000 3.107 109 G HA2 0.552 4.547 3.960 0.060 0.000 0.232 109 G HA3 0.552 4.547 3.960 0.060 0.000 0.232 109 G C -0.303 174.668 174.900 0.118 0.000 1.339 109 G CA -0.175 44.977 45.100 0.087 0.000 1.033 109 G HN 0.112 nan 8.290 nan 0.000 0.567 110 S N -1.298 114.467 115.700 0.108 0.000 2.707 110 S HA 0.378 4.884 4.470 0.060 0.000 0.276 110 S C 1.083 175.802 174.600 0.197 0.000 1.179 110 S CA -0.289 58.004 58.200 0.156 0.000 0.992 110 S CB 1.148 64.422 63.200 0.123 0.000 1.030 110 S HN 0.660 nan 8.310 nan 0.000 0.554 111 F N 1.890 121.934 119.950 0.157 0.000 2.091 111 F HA -0.147 4.416 4.527 0.060 0.000 0.299 111 F C 2.403 178.203 175.800 -0.000 0.000 1.103 111 F CA 2.295 60.375 58.000 0.135 0.000 1.228 111 F CB -1.193 37.964 39.000 0.263 0.000 0.984 111 F HN 0.590 nan 8.300 nan 0.000 0.477 112 S N 0.130 115.662 115.700 -0.280 0.000 2.359 112 S HA -0.200 4.306 4.470 0.060 0.000 0.224 112 S C 2.214 176.629 174.600 -0.309 0.000 1.035 112 S CA 1.593 59.543 58.200 -0.415 0.000 1.018 112 S CB -0.799 62.300 63.200 -0.168 0.000 0.876 112 S HN 0.296 nan 8.310 nan 0.000 0.448 113 V N 1.097 120.928 119.914 -0.140 0.000 2.295 113 V HA -0.144 4.011 4.120 0.060 0.000 0.246 113 V C 2.568 178.627 176.094 -0.057 0.000 1.049 113 V CA 2.007 64.263 62.300 -0.073 0.000 1.024 113 V CB -0.902 30.916 31.823 -0.009 0.000 0.648 113 V HN 0.554 nan 8.190 nan 0.000 0.447 114 S N -0.310 115.384 115.700 -0.010 0.000 2.382 114 S HA -0.158 4.348 4.470 0.060 0.000 0.228 114 S C 2.082 176.748 174.600 0.110 0.000 1.027 114 S CA 1.540 59.809 58.200 0.115 0.000 0.991 114 S CB -0.291 63.093 63.200 0.307 0.000 0.823 114 S HN 0.607 nan 8.310 nan 0.000 0.469 115 A N 2.019 124.702 122.820 -0.228 0.000 1.898 115 A HA 0.007 4.363 4.320 0.060 0.000 0.216 115 A C 2.263 179.730 177.584 -0.195 0.000 1.181 115 A CA 0.942 52.756 52.037 -0.370 0.000 0.620 115 A CB -0.483 17.871 19.000 -1.077 0.000 0.819 115 A HN 0.418 nan 8.150 nan 0.000 0.442 116 R N -0.107 120.274 120.500 -0.200 0.000 2.075 116 R HA -0.014 4.362 4.340 0.060 0.000 0.232 116 R C 2.146 178.422 176.300 -0.040 0.000 1.126 116 R CA 1.279 57.304 56.100 -0.126 0.000 0.963 116 R CB -0.637 29.594 30.300 -0.115 0.000 0.858 116 R HN 0.572 nan 8.270 nan 0.000 0.435 117 R N -0.041 120.456 120.500 -0.005 0.000 2.152 117 R HA -0.038 4.338 4.340 0.060 0.000 0.232 117 R C 1.977 178.325 176.300 0.080 0.000 1.117 117 R CA 0.887 57.010 56.100 0.037 0.000 0.981 117 R CB -0.269 30.058 30.300 0.046 0.000 0.870 117 R HN 0.001 nan 8.270 nan 0.000 0.451 118 V N -0.288 119.700 119.914 0.124 0.000 3.623 118 V HA 0.163 4.319 4.120 0.060 0.000 0.271 118 V C 1.029 177.307 176.094 0.306 0.000 1.248 118 V CA 1.383 63.809 62.300 0.210 0.000 1.156 118 V CB 0.517 32.513 31.823 0.289 0.000 0.870 118 V HN 0.645 nan 8.190 nan 0.000 0.453 119 G N -0.303 108.592 108.800 0.158 0.000 2.336 119 G HA2 -0.156 3.840 3.960 0.060 0.000 0.194 119 G HA3 -0.156 3.840 3.960 0.060 0.000 0.194 119 G C 0.085 174.846 174.900 -0.233 0.000 0.999 119 G CA -0.022 45.169 45.100 0.153 0.000 0.669 119 G HN 0.403 nan 8.290 nan 0.000 0.482 120 L N 2.613 123.570 121.223 -0.443 0.000 2.439 120 L HA 0.497 4.873 4.340 0.060 0.000 0.269 120 L C 1.642 178.346 176.870 -0.277 0.000 1.179 120 L CA 0.331 54.845 54.840 -0.544 0.000 0.828 120 L CB 0.850 42.628 42.059 -0.469 0.000 1.106 120 L HN 0.433 nan 8.230 nan 0.000 0.467 121 T N -1.541 112.880 114.554 -0.222 0.000 2.824 121 T HA 0.174 4.560 4.350 0.060 0.000 0.277 121 T C 1.142 175.766 174.700 -0.126 0.000 0.975 121 T CA -0.568 61.454 62.100 -0.130 0.000 0.966 121 T CB 1.318 70.138 68.868 -0.081 0.000 1.054 121 T HN 0.527 nan 8.240 nan 0.000 0.533 122 S N 0.803 116.448 115.700 -0.091 0.000 2.368 122 S HA -0.133 4.373 4.470 0.060 0.000 0.225 122 S C 2.450 177.005 174.600 -0.075 0.000 1.030 122 S CA 1.547 59.695 58.200 -0.087 0.000 0.999 122 S CB -0.786 62.377 63.200 -0.062 0.000 0.844 122 S HN 0.937 nan 8.310 nan 0.000 0.459 123 S N 1.776 117.446 115.700 -0.052 0.000 2.382 123 S HA -0.155 4.351 4.470 0.060 0.000 0.228 123 S C 1.817 176.397 174.600 -0.033 0.000 1.027 123 S CA 0.901 59.083 58.200 -0.031 0.000 0.991 123 S CB -0.539 62.657 63.200 -0.007 0.000 0.823 123 S HN 0.530 nan 8.310 nan 0.000 0.469 124 Q N 0.590 120.358 119.800 -0.054 0.000 2.079 124 Q HA 0.001 4.377 4.340 0.060 0.000 0.200 124 Q C 2.395 178.358 176.000 -0.062 0.000 0.974 124 Q CA 1.501 57.272 55.803 -0.054 0.000 0.840 124 Q CB -0.441 28.233 28.738 -0.107 0.000 0.898 124 Q HN 0.501 nan 8.270 nan 0.000 0.430 125 V N 0.957 120.807 119.914 -0.107 0.000 2.343 125 V HA -0.271 3.884 4.120 0.060 0.000 0.247 125 V C 2.256 178.306 176.094 -0.073 0.000 1.051 125 V CA 1.792 64.025 62.300 -0.111 0.000 1.036 125 V CB -0.948 30.747 31.823 -0.214 0.000 0.654 125 V HN 0.386 nan 8.190 nan 0.000 0.451 126 A N 0.588 123.360 122.820 -0.081 0.000 1.877 126 A HA -0.281 4.074 4.320 0.060 0.000 0.216 126 A C 2.117 179.660 177.584 -0.068 0.000 1.186 126 A CA 2.245 54.235 52.037 -0.079 0.000 0.620 126 A CB -0.836 18.131 19.000 -0.055 0.000 0.822 126 A HN 0.580 nan 8.150 nan 0.000 0.443 127 N N 0.367 119.044 118.700 -0.039 0.000 2.069 127 N HA -0.134 4.641 4.740 0.060 0.000 0.191 127 N C 1.493 176.952 175.510 -0.085 0.000 1.031 127 N CA 2.015 55.047 53.050 -0.030 0.000 0.852 127 N CB -0.442 38.054 38.487 0.015 0.000 1.018 127 N HN 0.539 nan 8.380 nan 0.000 0.423 128 I N 0.118 120.650 120.570 -0.064 0.000 2.142 128 I HA -0.285 3.921 4.170 0.060 0.000 0.240 128 I C 2.196 178.244 176.117 -0.116 0.000 1.078 128 I CA 1.737 63.003 61.300 -0.057 0.000 1.343 128 I CB -0.826 37.248 38.000 0.125 0.000 1.046 128 I HN 0.348 nan 8.210 nan 0.000 0.405 129 T N -1.398 113.023 114.554 -0.223 0.000 2.833 129 T HA -0.274 4.111 4.350 0.060 0.000 0.269 129 T C 1.774 176.330 174.700 -0.240 0.000 1.054 129 T CA 1.393 63.175 62.100 -0.531 0.000 1.135 129 T CB -0.455 68.005 68.868 -0.680 0.000 0.869 129 T HN 0.448 nan 8.240 nan 0.000 0.466 130 Q N 0.760 120.473 119.800 -0.146 0.000 2.020 130 Q HA -0.101 4.275 4.340 0.060 0.000 0.202 130 Q C 2.406 178.369 176.000 -0.063 0.000 0.982 130 Q CA 1.744 57.502 55.803 -0.076 0.000 0.838 130 Q CB -0.344 28.369 28.738 -0.041 0.000 0.899 130 Q HN 0.483 nan 8.270 nan 0.000 0.423 131 V N 1.103 120.950 119.914 -0.112 0.000 2.332 131 V HA -0.253 3.903 4.120 0.060 0.000 0.248 131 V C 2.232 178.266 176.094 -0.101 0.000 1.055 131 V CA 1.609 63.816 62.300 -0.155 0.000 1.038 131 V CB -0.356 31.206 31.823 -0.435 0.000 0.651 131 V HN 0.491 nan 8.190 nan 0.000 0.450 132 M N 0.112 119.678 119.600 -0.057 0.000 2.561 132 M HA 0.045 4.560 4.480 0.060 0.000 0.238 132 M C 1.968 178.306 176.300 0.063 0.000 1.131 132 M CA 0.515 55.811 55.300 -0.006 0.000 1.046 132 M CB -0.997 31.612 32.600 0.016 0.000 1.532 132 M HN 0.575 nan 8.290 nan 0.000 0.497 133 K N 0.427 120.877 120.400 0.084 0.000 2.113 133 K HA -0.195 4.161 4.320 0.060 0.000 0.208 133 K C 0.823 177.435 176.600 0.020 0.000 1.047 133 K CA 1.888 58.234 56.287 0.098 0.000 0.928 133 K CB -0.270 32.256 32.500 0.043 0.000 0.716 133 K HN 0.217 nan 8.250 nan 0.000 0.446 134 D N 0.424 120.815 120.400 -0.016 0.000 2.289 134 D HA -0.020 4.656 4.640 0.060 0.000 0.207 134 D C 1.506 177.766 176.300 -0.067 0.000 0.966 134 D CA 0.675 54.653 54.000 -0.036 0.000 0.868 134 D CB 0.215 40.996 40.800 -0.031 0.000 0.943 134 D HN 0.241 nan 8.370 nan 0.000 0.514 135 K N 0.162 120.507 120.400 -0.092 0.000 2.323 135 K HA 0.221 4.576 4.320 0.060 0.000 0.197 135 K C 0.862 177.327 176.600 -0.226 0.000 1.043 135 K CA 0.194 56.403 56.287 -0.129 0.000 0.997 135 K CB 1.535 33.967 32.500 -0.113 0.000 0.807 135 K HN 0.194 nan 8.250 nan 0.000 0.497 136 I N 1.197 121.584 120.570 -0.305 0.000 2.569 136 I HA 0.114 4.320 4.170 0.060 0.000 0.290 136 I C -0.891 174.938 176.117 -0.479 0.000 1.088 136 I CA -0.866 60.101 61.300 -0.555 0.000 1.047 136 I CB 2.555 39.880 38.000 -1.124 0.000 1.237 136 I HN -0.166 nan 8.210 nan 0.000 0.421 137 D N 6.169 126.330 120.400 -0.398 0.000 2.456 137 D HA 0.200 4.876 4.640 0.060 0.000 0.219 137 D C 0.307 176.447 176.300 -0.266 0.000 1.126 137 D CA -0.347 53.529 54.000 -0.207 0.000 0.890 137 D CB 0.565 41.288 40.800 -0.128 0.000 1.025 137 D HN 0.279 nan 8.370 nan 0.000 0.511 138 F N 1.763 121.637 119.950 -0.126 0.000 2.738 138 F HA -0.023 4.540 4.527 0.060 0.000 0.301 138 F C 1.899 177.679 175.800 -0.034 0.000 1.269 138 F CA 0.162 58.106 58.000 -0.093 0.000 1.441 138 F CB 0.014 38.973 39.000 -0.068 0.000 1.101 138 F HN 0.227 nan 8.300 nan 0.000 0.545 139 S N -1.307 114.426 115.700 0.056 0.000 2.670 139 S HA 0.158 4.664 4.470 0.060 0.000 0.241 139 S C 2.249 176.853 174.600 0.007 0.000 1.077 139 S CA 0.396 58.623 58.200 0.046 0.000 0.899 139 S CB 0.174 63.397 63.200 0.039 0.000 0.835 139 S HN 0.393 nan 8.310 nan 0.000 0.481 140 R N 1.595 122.075 120.500 -0.033 0.000 2.167 140 R HA 0.368 4.743 4.340 0.060 0.000 0.201 140 R C 1.115 177.380 176.300 -0.059 0.000 1.024 140 R CA 0.808 56.883 56.100 -0.040 0.000 1.053 140 R CB -1.026 29.246 30.300 -0.047 0.000 0.987 140 R HN 0.300 nan 8.270 nan 0.000 0.493 141 S N 1.256 116.888 115.700 -0.113 0.000 3.517 141 S HA 0.562 5.067 4.470 0.060 0.000 0.284 141 S C -0.111 174.440 174.600 -0.081 0.000 1.260 141 S CA 0.431 58.552 58.200 -0.130 0.000 0.975 141 S CB -0.493 62.559 63.200 -0.247 0.000 1.540 141 S HN 0.744 nan 8.310 nan 0.000 0.506 142 L N 1.023 122.233 121.223 -0.021 0.000 2.385 142 L HA 0.952 5.327 4.340 0.060 0.000 0.273 142 L C 0.625 177.517 176.870 0.037 0.000 0.990 142 L CA -1.182 53.675 54.840 0.028 0.000 0.821 142 L CB -0.276 41.809 42.059 0.043 0.000 1.279 142 L HN 0.730 nan 8.230 nan 0.000 0.412 143 R N 1.763 122.303 120.500 0.067 0.000 2.964 143 R HA 0.869 5.244 4.340 0.060 0.000 0.135 143 R C 0.912 177.245 176.300 0.056 0.000 0.647 143 R CA 1.517 57.660 56.100 0.071 0.000 1.585 143 R CB -0.468 29.898 30.300 0.109 0.000 0.525 143 R HN 3.026 nan 8.270 nan 0.000 0.579 147 R N -0.408 120.164 120.500 0.120 0.000 2.905 147 R HA 0.879 5.254 4.340 0.060 0.000 0.260 147 R C -0.965 175.371 176.300 0.060 0.000 1.086 147 R CA -0.988 55.129 56.100 0.028 0.000 0.978 147 R CB 1.678 31.917 30.300 -0.102 0.000 1.215 147 R HN 0.342 nan 8.270 nan 0.000 0.480 148 F N -1.692 118.221 119.950 -0.061 0.000 2.626 148 F HA 0.647 5.210 4.527 0.060 0.000 0.311 148 F C -1.647 174.057 175.800 -0.161 0.000 1.088 148 F CA -1.146 56.663 58.000 -0.319 0.000 0.949 148 F CB 2.170 40.791 39.000 -0.632 0.000 1.322 148 F HN 0.329 nan 8.300 nan 0.000 0.461 149 D N 3.177 123.588 120.400 0.018 0.000 2.855 149 D HA 0.398 5.074 4.640 0.060 0.000 0.241 149 D C -1.160 175.224 176.300 0.140 0.000 1.277 149 D CA -0.028 54.016 54.000 0.075 0.000 0.918 149 D CB 2.850 43.662 40.800 0.019 0.000 1.462 149 D HN 0.365 nan 8.370 nan 0.000 0.559 150 I N 2.489 123.211 120.570 0.254 0.000 2.389 150 I HA 0.273 4.479 4.170 0.060 0.000 0.288 150 I C -0.159 176.128 176.117 0.284 0.000 0.999 150 I CA -0.794 60.661 61.300 0.260 0.000 1.129 150 I CB 1.497 39.687 38.000 0.316 0.000 1.288 150 I HN 0.237 nan 8.210 nan 0.000 0.444 151 L N 8.443 129.809 121.223 0.239 0.000 2.257 151 L HA 0.548 4.924 4.340 0.060 0.000 0.290 151 L C -0.531 176.497 176.870 0.263 0.000 1.044 151 L CA -0.005 54.969 54.840 0.224 0.000 0.810 151 L CB 1.175 43.350 42.059 0.194 0.000 1.193 151 L HN 0.326 nan 8.230 nan 0.000 0.425 152 V N 4.871 124.957 119.914 0.288 0.000 2.715 152 V HA 0.508 4.664 4.120 0.060 0.000 0.310 152 V C -0.229 176.031 176.094 0.277 0.000 1.054 152 V CA -0.985 61.505 62.300 0.316 0.000 0.928 152 V CB 2.033 34.127 31.823 0.453 0.000 1.007 152 V HN 0.609 nan 8.190 nan 0.000 0.437 153 K N 3.015 123.595 120.400 0.299 0.000 2.235 153 K HA 0.570 4.925 4.320 0.060 0.000 0.266 153 K C -0.886 176.030 176.600 0.526 0.000 0.980 153 K CA -0.494 56.016 56.287 0.373 0.000 0.849 153 K CB 1.716 34.391 32.500 0.290 0.000 1.098 153 K HN 0.636 nan 8.250 nan 0.000 0.445 154 Q N 2.122 122.205 119.800 0.470 0.000 2.333 154 Q HA 0.165 4.541 4.340 0.060 0.000 0.267 154 Q C -1.057 175.027 176.000 0.140 0.000 1.012 154 Q CA -0.623 55.386 55.803 0.343 0.000 0.824 154 Q CB 2.686 31.634 28.738 0.350 0.000 1.290 154 Q HN 0.439 nan 8.270 nan 0.000 0.449 155 Q N 2.273 121.830 119.800 -0.405 0.000 2.267 155 Q HA 0.287 4.663 4.340 0.060 0.000 0.255 155 Q C -1.545 174.261 176.000 -0.323 0.000 0.923 155 Q CA -0.118 55.118 55.803 -0.944 0.000 0.925 155 Q CB 0.687 28.401 28.738 -1.706 0.000 1.195 155 Q HN 0.533 nan 8.270 nan 0.000 0.417 156 Y N 2.108 122.176 120.300 -0.386 0.000 2.602 156 Y HA 0.528 5.114 4.550 0.060 0.000 0.342 156 Y C -0.991 174.812 175.900 -0.163 0.000 1.029 156 Y CA -1.077 56.906 58.100 -0.194 0.000 1.080 156 Y CB 1.800 40.189 38.460 -0.119 0.000 1.284 156 Y HN 0.587 nan 8.280 nan 0.000 0.485 157 L N 2.167 123.411 121.223 0.035 0.000 2.377 157 L HA 0.696 5.072 4.340 0.060 0.000 0.270 157 L C 0.283 177.204 176.870 0.086 0.000 0.991 157 L CA 0.527 55.386 54.840 0.031 0.000 0.851 157 L CB 0.545 42.606 42.059 0.004 0.000 1.218 157 L HN 0.855 nan 8.230 nan 0.000 0.420 158 G N 4.156 112.994 108.800 0.063 0.000 2.596 158 G HA2 -0.360 3.635 3.960 0.060 0.000 0.304 158 G HA3 -0.360 3.635 3.960 0.060 0.000 0.304 158 G C 0.537 175.458 174.900 0.036 0.000 1.189 158 G CA 0.627 45.748 45.100 0.035 0.000 0.986 158 G HN 0.919 nan 8.290 nan 0.000 0.548 159 E N 0.758 120.906 120.200 -0.085 0.000 2.481 159 E HA 0.157 4.543 4.350 0.060 0.000 0.198 159 E C -0.000 176.525 176.600 -0.126 0.000 1.027 159 E CA -0.100 56.234 56.400 -0.110 0.000 0.900 159 E CB 0.094 29.649 29.700 -0.243 0.000 0.993 159 E HN 0.667 nan 8.360 nan 0.000 0.482 160 H N 1.690 120.814 119.070 0.091 0.000 2.467 160 H HA 0.225 4.817 4.556 0.061 0.000 0.326 160 H C -0.792 174.261 175.328 -0.459 0.000 1.094 160 H CA -0.710 55.279 56.048 -0.098 0.000 1.253 160 H CB 1.106 30.808 29.762 -0.100 0.000 1.439 160 H HN 0.142 nan 8.280 nan 0.000 0.479 161 N N 1.170 119.471 118.700 -0.666 0.000 2.470 161 N HA -0.047 4.729 4.740 0.060 0.000 0.268 161 N C 1.262 176.479 175.510 -0.489 0.000 1.136 161 N CA -0.106 52.251 53.050 -1.154 0.000 0.961 161 N CB 0.845 38.840 38.487 -0.821 0.000 1.067 161 N HN 0.633 nan 8.380 nan 0.000 0.468 162 T N 0.898 115.195 114.554 -0.428 0.000 3.023 162 T HA 0.158 4.544 4.350 0.060 0.000 0.266 162 T C 1.442 176.042 174.700 -0.165 0.000 1.093 162 T CA 0.757 62.714 62.100 -0.238 0.000 1.129 162 T CB -0.119 68.613 68.868 -0.226 0.000 0.899 162 T HN 0.751 nan 8.240 nan 0.000 0.491 163 G N 1.216 109.913 108.800 -0.170 0.000 2.213 163 G HA2 -0.229 3.767 3.960 0.060 0.000 0.236 163 G HA3 -0.229 3.767 3.960 0.060 0.000 0.236 163 G C -0.092 174.792 174.900 -0.026 0.000 0.991 163 G CA -0.138 44.917 45.100 -0.075 0.000 0.629 163 G HN 0.671 nan 8.290 nan 0.000 0.517 164 N N 1.140 119.805 118.700 -0.057 0.000 2.488 164 N HA 0.556 5.331 4.740 0.060 0.000 0.274 164 N C 0.046 175.612 175.510 0.093 0.000 1.111 164 N CA 0.599 53.663 53.050 0.022 0.000 0.974 164 N CB 1.108 39.586 38.487 -0.015 0.000 1.089 164 N HN 0.618 nan 8.380 nan 0.000 0.465 165 S N 0.879 116.720 115.700 0.234 0.000 2.588 165 S HA 0.490 4.995 4.470 0.060 0.000 0.269 165 S C -1.334 173.462 174.600 0.326 0.000 1.157 165 S CA -1.014 57.388 58.200 0.337 0.000 0.824 165 S CB 2.652 65.998 63.200 0.243 0.000 1.126 165 S HN 0.637 nan 8.310 nan 0.000 0.464 166 E N 0.658 121.052 120.200 0.323 0.000 2.321 166 E HA 0.437 4.822 4.350 0.060 0.000 0.281 166 E C -1.403 175.334 176.600 0.229 0.000 0.910 166 E CA -0.725 55.811 56.400 0.227 0.000 0.770 166 E CB 1.449 31.233 29.700 0.141 0.000 1.225 166 E HN 0.733 nan 8.360 nan 0.000 0.417 167 I N 4.714 125.434 120.570 0.250 0.000 2.471 167 I HA 0.093 4.299 4.170 0.060 0.000 0.286 167 I C 0.887 177.199 176.117 0.325 0.000 1.079 167 I CA -0.219 61.264 61.300 0.304 0.000 1.398 167 I CB 0.670 38.868 38.000 0.329 0.000 1.403 167 I HN 0.419 nan 8.210 nan 0.000 0.530 168 K N 4.676 125.240 120.400 0.273 0.000 2.365 168 K HA 0.423 4.779 4.320 0.060 0.000 0.195 168 K C 0.112 176.890 176.600 0.297 0.000 1.079 168 K CA 0.272 56.673 56.287 0.189 0.000 0.979 168 K CB 0.698 33.278 32.500 0.134 0.000 0.929 168 K HN 0.674 nan 8.250 nan 0.000 0.523 169 A N 0.865 123.899 122.820 0.357 0.000 2.549 169 A HA 0.767 5.123 4.320 0.060 0.000 0.297 169 A C -1.357 176.343 177.584 0.195 0.000 1.061 169 A CA -0.637 51.585 52.037 0.309 0.000 0.690 169 A CB 1.306 20.515 19.000 0.348 0.000 1.287 169 A HN 0.071 nan 8.150 nan 0.000 0.402 170 I N 1.805 122.396 120.570 0.035 0.000 2.534 170 I HA 0.526 4.732 4.170 0.060 0.000 0.288 170 I C -0.178 175.895 176.117 -0.075 0.000 1.077 170 I CA -0.377 60.920 61.300 -0.004 0.000 1.051 170 I CB 2.413 40.405 38.000 -0.014 0.000 1.234 170 I HN 0.739 nan 8.210 nan 0.000 0.425 171 S N 5.357 121.011 115.700 -0.077 0.000 2.575 171 S HA 0.716 5.222 4.470 0.060 0.000 0.278 171 S C -1.236 173.305 174.600 -0.099 0.000 1.139 171 S CA -0.632 57.551 58.200 -0.029 0.000 0.954 171 S CB 1.420 64.615 63.200 -0.008 0.000 1.054 171 S HN 0.310 nan 8.310 nan 0.000 0.483 172 F N 2.106 122.059 119.950 0.006 0.000 2.467 172 F HA 0.515 5.077 4.527 0.059 0.000 0.336 172 F C 0.294 176.103 175.800 0.015 0.000 1.123 172 F CA -0.789 57.226 58.000 0.026 0.000 0.964 172 F CB 2.054 41.016 39.000 -0.064 0.000 1.136 172 F HN 0.399 nan 8.300 nan 0.000 0.447 173 K N 5.217 125.717 120.400 0.168 0.000 2.244 173 K HA 0.408 4.764 4.320 0.060 0.000 0.263 173 K C -0.983 175.685 176.600 0.113 0.000 1.103 173 K CA -0.448 55.901 56.287 0.103 0.000 0.966 173 K CB 0.469 33.002 32.500 0.054 0.000 1.429 173 K HN 0.346 nan 8.250 nan 0.000 0.434 174 L N 1.092 122.370 121.223 0.091 0.000 2.334 174 L HA 0.386 4.762 4.340 0.060 0.000 0.275 174 L C 1.450 178.337 176.870 0.028 0.000 1.036 174 L CA -0.216 54.657 54.840 0.054 0.000 0.807 174 L CB 1.326 43.389 42.059 0.008 0.000 1.231 174 L HN 0.619 nan 8.230 nan 0.000 0.438 175 A N 2.162 124.994 122.820 0.020 0.000 1.968 175 A HA -0.047 4.309 4.320 0.060 0.000 0.217 175 A C 1.404 178.988 177.584 -0.000 0.000 1.169 175 A CA 1.112 53.157 52.037 0.012 0.000 0.638 175 A CB -0.302 18.706 19.000 0.012 0.000 0.812 175 A HN 0.733 nan 8.150 nan 0.000 0.446 176 K N -0.156 120.236 120.400 -0.013 0.000 2.551 176 K HA 0.367 4.723 4.320 0.060 0.000 0.204 176 K C 0.081 176.664 176.600 -0.028 0.000 1.033 176 K CA 0.396 56.668 56.287 -0.025 0.000 1.187 176 K CB -0.186 32.288 32.500 -0.044 0.000 0.900 176 K HN 0.561 nan 8.250 nan 0.000 0.499 177 G N 1.873 110.664 108.800 -0.014 0.000 3.363 177 G HA2 -0.124 3.872 3.960 0.060 0.000 0.685 177 G HA3 -0.124 3.872 3.960 0.060 0.000 0.685 177 G C -1.445 173.454 174.900 -0.002 0.000 1.199 177 G CA -1.159 43.936 45.100 -0.009 0.000 0.946 177 G HN 0.077 nan 8.290 nan 0.000 0.558 178 D N -0.008 120.404 120.400 0.020 0.000 2.382 178 D HA 0.481 5.157 4.640 0.060 0.000 0.245 178 D C 0.602 176.925 176.300 0.037 0.000 1.120 178 D CA 0.341 54.367 54.000 0.044 0.000 0.890 178 D CB 1.828 42.661 40.800 0.055 0.000 1.201 178 D HN 0.483 nan 8.370 nan 0.000 0.433 179 V N 0.990 120.939 119.914 0.059 0.000 2.789 179 V HA 0.669 4.825 4.120 0.060 0.000 0.311 179 V C -0.283 175.852 176.094 0.069 0.000 1.073 179 V CA -0.789 61.534 62.300 0.038 0.000 0.921 179 V CB 1.982 33.785 31.823 -0.033 0.000 1.009 179 V HN 0.732 nan 8.190 nan 0.000 0.426 180 S N 2.159 117.865 115.700 0.011 0.000 2.533 180 S HA 0.955 5.461 4.470 0.060 0.000 0.271 180 S C -0.822 173.641 174.600 -0.228 0.000 1.143 180 S CA -0.269 57.862 58.200 -0.115 0.000 0.891 180 S CB 2.125 65.247 63.200 -0.131 0.000 1.105 180 S HN 1.700 nan 8.310 nan 0.000 0.468 181 A N 1.726 124.317 122.820 -0.381 0.000 2.475 181 A HA 0.911 5.266 4.320 0.060 0.000 0.301 181 A C -1.585 175.809 177.584 -0.316 0.000 1.059 181 A CA -0.778 51.152 52.037 -0.179 0.000 0.710 181 A CB 0.916 19.965 19.000 0.082 0.000 1.288 181 A HN 0.768 nan 8.150 nan 0.000 0.408 182 F N 0.576 120.765 119.950 0.399 0.000 2.565 182 F HA 0.532 5.094 4.527 0.059 0.000 0.313 182 F C -0.262 175.487 175.800 -0.085 0.000 1.091 182 F CA -0.831 57.294 58.000 0.209 0.000 0.915 182 F CB 2.013 41.079 39.000 0.109 0.000 1.208 182 F HN 0.440 nan 8.300 nan 0.000 0.453 183 L N 3.321 124.346 121.223 -0.330 0.000 2.361 183 L HA 0.672 5.048 4.340 0.060 0.000 0.278 183 L C 0.054 176.813 176.870 -0.185 0.000 1.113 183 L CA 0.025 54.456 54.840 -0.681 0.000 0.849 183 L CB -0.239 41.371 42.059 -0.748 0.000 1.155 183 L HN 0.724 nan 8.230 nan 0.000 0.452 184 A N 4.218 127.002 122.820 -0.061 0.000 2.242 184 A HA 0.346 4.702 4.320 0.060 0.000 0.304 184 A C 1.096 178.653 177.584 -0.046 0.000 1.100 184 A CA -0.320 51.689 52.037 -0.046 0.000 0.860 184 A CB 0.279 19.221 19.000 -0.097 0.000 1.168 184 A HN 0.793 nan 8.150 nan 0.000 0.503 185 E N 0.362 120.523 120.200 -0.064 0.000 2.160 185 E HA -0.222 4.164 4.350 0.060 0.000 0.195 185 E C 0.759 177.363 176.600 0.006 0.000 0.991 185 E CA 1.752 58.125 56.400 -0.045 0.000 0.810 185 E CB -0.142 29.524 29.700 -0.056 0.000 0.742 185 E HN 0.745 nan 8.360 nan 0.000 0.466 186 D N -1.173 119.262 120.400 0.058 0.000 2.336 186 D HA 0.021 4.697 4.640 0.060 0.000 0.229 186 D C 1.182 177.632 176.300 0.251 0.000 1.061 186 D CA 0.863 54.952 54.000 0.149 0.000 0.875 186 D CB -0.369 40.524 40.800 0.154 0.000 0.904 186 D HN 0.247 nan 8.370 nan 0.000 0.525 187 G N 0.267 109.151 108.800 0.140 0.000 2.148 187 G HA2 -0.314 3.681 3.960 0.060 0.000 0.254 187 G HA3 -0.314 3.681 3.960 0.060 0.000 0.254 187 G C 0.214 175.243 174.900 0.214 0.000 0.981 187 G CA 0.128 45.308 45.100 0.133 0.000 0.670 187 G HN 0.505 nan 8.290 nan 0.000 0.528 188 R N -1.297 119.319 120.500 0.193 0.000 2.854 188 R HA 0.671 5.047 4.340 0.060 0.000 0.271 188 R C -0.751 175.624 176.300 0.124 0.000 0.996 188 R CA -0.909 55.285 56.100 0.156 0.000 0.961 188 R CB 1.039 31.355 30.300 0.026 0.000 1.182 188 R HN 0.037 nan 8.270 nan 0.000 0.479 189 F N 1.338 121.331 119.950 0.072 0.000 2.396 189 F HA 0.336 4.899 4.527 0.059 0.000 0.343 189 F C -0.143 175.662 175.800 0.008 0.000 1.104 189 F CA 0.164 58.237 58.000 0.122 0.000 1.161 189 F CB 0.693 39.731 39.000 0.063 0.000 1.146 189 F HN 0.295 nan 8.300 nan 0.000 0.522 190 Y N 0.836 121.283 120.300 0.244 0.000 2.536 190 Y HA 0.307 4.893 4.550 0.059 0.000 0.347 190 Y C -0.118 175.912 175.900 0.215 0.000 1.000 190 Y CA -1.361 56.849 58.100 0.184 0.000 1.051 190 Y CB 1.405 39.947 38.460 0.138 0.000 1.259 190 Y HN 0.572 nan 8.280 nan 0.000 0.468 191 D N -0.297 120.284 120.400 0.302 0.000 2.478 191 D HA 0.213 4.889 4.640 0.060 0.000 0.269 191 D C 0.624 177.109 176.300 0.309 0.000 1.232 191 D CA -0.557 53.584 54.000 0.236 0.000 1.059 191 D CB 0.631 41.511 40.800 0.134 0.000 1.104 191 D HN 0.487 nan 8.370 nan 0.000 0.566 192 R N -0.542 120.128 120.500 0.283 0.000 2.193 192 R HA -0.013 4.362 4.340 0.060 0.000 0.229 192 R C 1.619 178.015 176.300 0.159 0.000 1.110 192 R CA 1.207 57.467 56.100 0.266 0.000 0.988 192 R CB -0.459 29.982 30.300 0.236 0.000 0.871 192 R HN 0.535 nan 8.270 nan 0.000 0.458 193 A N 0.242 123.146 122.820 0.139 0.000 2.251 193 A HA 0.246 4.602 4.320 0.060 0.000 0.209 193 A C 1.423 179.073 177.584 0.110 0.000 1.187 193 A CA 0.695 52.792 52.037 0.099 0.000 0.823 193 A CB 0.063 19.110 19.000 0.079 0.000 0.846 193 A HN 0.429 nan 8.150 nan 0.000 0.486 194 G N -0.531 108.369 108.800 0.166 0.000 2.141 194 G HA2 -0.204 3.791 3.960 0.060 0.000 0.231 194 G HA3 -0.204 3.791 3.960 0.060 0.000 0.231 194 G C -0.295 174.810 174.900 0.341 0.000 0.984 194 G CA -0.033 45.187 45.100 0.201 0.000 0.660 194 G HN 0.466 nan 8.290 nan 0.000 0.525 195 N N 0.917 119.769 118.700 0.253 0.000 2.444 195 N HA 0.413 5.189 4.740 0.060 0.000 0.271 195 N C 0.201 175.745 175.510 0.056 0.000 1.069 195 N CA 0.372 53.516 53.050 0.156 0.000 0.965 195 N CB 1.652 40.183 38.487 0.074 0.000 1.092 195 N HN 0.276 nan 8.380 nan 0.000 0.476 196 S N 2.029 117.605 115.700 -0.205 0.000 2.549 196 S HA 0.128 4.634 4.470 0.060 0.000 0.279 196 S C 1.270 175.694 174.600 -0.293 0.000 1.321 196 S CA -0.586 57.199 58.200 -0.693 0.000 1.054 196 S CB 0.288 63.001 63.200 -0.812 0.000 0.899 196 S HN 0.341 nan 8.310 nan 0.000 0.497 197 L N 3.449 124.540 121.223 -0.220 0.000 2.567 197 L HA 0.380 4.756 4.340 0.060 0.000 0.225 197 L C 0.683 177.505 176.870 -0.080 0.000 1.119 197 L CA 0.942 55.729 54.840 -0.088 0.000 0.871 197 L CB -1.356 40.693 42.059 -0.018 0.000 1.036 197 L HN 0.704 nan 8.230 nan 0.000 0.459 198 E N 0.113 120.236 120.200 -0.127 0.000 2.222 198 E HA 0.373 4.759 4.350 0.060 0.000 0.267 198 E C -0.247 176.258 176.600 -0.158 0.000 0.884 198 E CA -0.774 55.572 56.400 -0.091 0.000 0.764 198 E CB 2.086 31.769 29.700 -0.028 0.000 1.169 198 E HN 0.037 nan 8.360 nan 0.000 0.413 199 R N 1.011 121.441 120.500 -0.115 0.000 2.694 199 R HA 0.320 4.696 4.340 0.060 0.000 0.268 199 R C 0.141 176.267 176.300 -0.289 0.000 1.061 199 R CA -0.139 55.875 56.100 -0.142 0.000 1.133 199 R CB 0.664 30.929 30.300 -0.058 0.000 1.020 199 R HN 0.544 nan 8.270 nan 0.000 0.475 200 A N 2.663 125.313 122.820 -0.282 0.000 2.267 200 A HA 0.454 4.810 4.320 0.060 0.000 0.271 200 A C -0.331 177.055 177.584 -0.330 0.000 1.131 200 A CA -0.173 51.607 52.037 -0.429 0.000 0.818 200 A CB 0.302 19.162 19.000 -0.235 0.000 1.118 200 A HN 0.589 nan 8.150 nan 0.000 0.501 201 F N -0.414 119.440 119.950 -0.159 0.000 2.497 201 F HA 0.341 4.905 4.527 0.060 0.000 0.331 201 F C 0.589 176.319 175.800 -0.118 0.000 1.060 201 F CA -1.106 56.791 58.000 -0.170 0.000 0.989 201 F CB 1.345 40.196 39.000 -0.248 0.000 1.245 201 F HN 0.435 nan 8.300 nan 0.000 0.486 202 N N 0.671 119.444 118.700 0.121 0.000 2.524 202 N HA 0.179 4.955 4.740 0.060 0.000 0.283 202 N C 0.808 176.310 175.510 -0.013 0.000 1.142 202 N CA -0.405 52.664 53.050 0.031 0.000 0.984 202 N CB 1.444 39.938 38.487 0.011 0.000 1.155 202 N HN 0.508 nan 8.380 nan 0.000 0.467 203 R N 1.294 121.738 120.500 -0.095 0.000 2.090 203 R HA 0.025 4.401 4.340 0.060 0.000 0.228 203 R C -0.342 175.692 176.300 -0.443 0.000 1.110 203 R CA 1.530 57.460 56.100 -0.282 0.000 0.973 203 R CB -0.205 29.813 30.300 -0.470 0.000 0.869 203 R HN 0.572 nan 8.270 nan 0.000 0.440 204 Y N 0.016 120.255 120.300 -0.102 0.000 2.387 204 Y HA 0.363 4.949 4.550 0.059 0.000 0.336 204 Y C -1.574 174.117 175.900 -0.348 0.000 1.067 204 Y CA -2.813 55.117 58.100 -0.284 0.000 1.114 204 Y CB 1.888 40.168 38.460 -0.300 0.000 1.208 204 Y HN 0.053 nan 8.280 nan 0.000 0.458 205 P HA 0.066 nan 4.420 nan 0.000 0.261 205 P C -0.519 176.768 177.300 -0.021 0.000 1.268 205 P CA 0.452 63.403 63.100 -0.249 0.000 0.833 205 P CB 0.549 31.925 31.700 -0.540 0.000 1.231 206 V N -4.308 115.551 119.914 -0.093 0.000 3.181 206 V HA 0.552 4.708 4.120 0.060 0.000 0.308 206 V C -0.671 175.446 176.094 0.038 0.000 1.214 206 V CA -1.165 61.176 62.300 0.067 0.000 1.053 206 V CB 1.778 33.579 31.823 -0.038 0.000 1.069 206 V HN -0.285 nan 8.190 nan 0.000 0.441 207 D N 0.825 121.312 120.400 0.145 0.000 2.357 207 D HA 0.217 4.893 4.640 0.060 0.000 0.242 207 D C 1.049 177.245 176.300 -0.174 0.000 1.153 207 D CA -0.126 53.861 54.000 -0.022 0.000 0.918 207 D CB 1.341 42.154 40.800 0.023 0.000 1.181 207 D HN 0.631 nan 8.370 nan 0.000 0.435 208 K N 0.933 121.201 120.400 -0.219 0.000 2.127 208 K HA -0.233 4.123 4.320 0.060 0.000 0.208 208 K C 1.803 178.230 176.600 -0.288 0.000 1.047 208 K CA 1.586 57.715 56.287 -0.264 0.000 0.927 208 K CB -0.147 32.231 32.500 -0.202 0.000 0.716 208 K HN 0.413 nan 8.250 nan 0.000 0.450 209 A N 0.584 123.166 122.820 -0.396 0.000 2.024 209 A HA -0.158 4.198 4.320 0.060 0.000 0.220 209 A C 0.917 178.171 177.584 -0.551 0.000 1.164 209 A CA 1.299 52.994 52.037 -0.569 0.000 0.643 209 A CB -0.386 18.080 19.000 -0.890 0.000 0.806 209 A HN 0.368 nan 8.150 nan 0.000 0.451 210 Y N -1.416 118.853 120.300 -0.051 0.000 2.696 210 Y HA 0.311 4.897 4.550 0.060 0.000 0.260 210 Y C 1.478 177.370 175.900 -0.014 0.000 1.165 210 Y CA -0.767 57.329 58.100 -0.007 0.000 1.189 210 Y CB -0.057 38.412 38.460 0.016 0.000 1.180 210 Y HN 0.196 nan 8.280 nan 0.000 0.538 211 R N 0.396 120.879 120.500 -0.028 0.000 2.313 211 R HA -0.017 4.359 4.340 0.060 0.000 0.199 211 R C 0.710 177.158 176.300 0.247 0.000 0.958 211 R CA -0.035 56.011 56.100 -0.089 0.000 1.047 211 R CB 0.164 30.126 30.300 -0.563 0.000 0.955 211 R HN 0.375 nan 8.270 nan 0.000 0.481 212 Q N 1.839 121.770 119.800 0.219 0.000 2.255 212 Q HA 0.032 4.408 4.340 0.060 0.000 0.280 212 Q C -0.690 175.473 176.000 0.272 0.000 1.068 212 Q CA 0.253 56.178 55.803 0.203 0.000 0.911 212 Q CB 0.527 29.350 28.738 0.141 0.000 1.157 212 Q HN 0.213 nan 8.270 nan 0.000 0.380 213 I N 4.572 125.258 120.570 0.193 0.000 2.312 213 I HA 0.037 4.243 4.170 0.060 0.000 0.291 213 I C 1.354 177.490 176.117 0.031 0.000 1.031 213 I CA -0.197 61.138 61.300 0.058 0.000 1.293 213 I CB 1.275 39.288 38.000 0.021 0.000 1.403 213 I HN 0.795 nan 8.210 nan 0.000 0.484 214 T N 0.300 114.857 114.554 0.005 0.000 3.065 214 T HA 0.071 4.457 4.350 0.060 0.000 0.252 214 T C 0.597 175.257 174.700 -0.066 0.000 1.099 214 T CA -0.149 61.938 62.100 -0.021 0.000 1.063 214 T CB 0.208 69.056 68.868 -0.033 0.000 0.948 214 T HN 0.479 nan 8.240 nan 0.000 0.506 215 S N -0.315 115.348 115.700 -0.062 0.000 2.561 215 S HA 0.560 5.065 4.470 0.060 0.000 0.292 215 S C -0.078 174.548 174.600 0.045 0.000 1.107 215 S CA -0.525 57.625 58.200 -0.082 0.000 0.969 215 S CB 0.600 63.646 63.200 -0.257 0.000 1.150 215 S HN 0.654 nan 8.310 nan 0.000 0.451 216 G N 2.151 110.994 108.800 0.072 0.000 2.537 216 G HA2 0.572 4.568 3.960 0.060 0.000 0.297 216 G HA3 0.572 4.568 3.960 0.060 0.000 0.297 216 G C -0.539 174.526 174.900 0.275 0.000 1.310 216 G CA -0.834 44.349 45.100 0.138 0.000 1.027 216 G HN 0.713 nan 8.290 nan 0.000 0.505 217 F N 1.007 120.979 119.950 0.038 0.000 2.578 217 F HA 0.352 4.915 4.527 0.060 0.000 0.376 217 F C 0.228 176.058 175.800 0.050 0.000 1.085 217 F CA -0.105 57.892 58.000 -0.004 0.000 1.260 217 F CB 0.653 39.614 39.000 -0.063 0.000 1.095 217 F HN 0.367 nan 8.300 nan 0.000 0.573 218 N N 7.508 125.915 118.700 -0.489 0.000 2.875 218 N HA 0.226 5.002 4.740 0.060 0.000 0.253 218 N C -2.447 172.813 175.510 -0.416 0.000 1.296 218 N CA -1.485 51.370 53.050 -0.325 0.000 0.816 218 N CB 1.287 39.723 38.487 -0.085 0.000 1.504 218 N HN 0.216 nan 8.380 nan 0.000 0.582 219 P HA -0.035 nan 4.420 nan 0.000 0.226 219 P C 0.184 177.418 177.300 -0.110 0.000 1.153 219 P CA 0.898 63.814 63.100 -0.306 0.000 0.777 219 P CB 0.451 32.021 31.700 -0.216 0.000 0.794 220 K N -0.558 119.793 120.400 -0.081 0.000 2.358 220 K HA 0.111 4.467 4.320 0.060 0.000 0.197 220 K C 1.073 177.662 176.600 -0.019 0.000 1.025 220 K CA -0.444 55.828 56.287 -0.025 0.000 1.104 220 K CB 0.231 32.726 32.500 -0.008 0.000 0.855 220 K HN 0.013 nan 8.250 nan 0.000 0.531 221 R N 2.451 122.930 120.500 -0.036 0.000 2.583 221 R HA -0.055 4.320 4.340 0.060 0.000 0.274 221 R C -0.749 175.555 176.300 0.007 0.000 0.998 221 R CA 0.826 56.914 56.100 -0.021 0.000 1.081 221 R CB 0.399 30.682 30.300 -0.028 0.000 0.940 221 R HN -0.061 nan 8.270 nan 0.000 0.413 222 K N 2.571 122.976 120.400 0.007 0.000 2.164 222 K HA 0.115 4.471 4.320 0.060 0.000 0.258 222 K C -0.734 175.893 176.600 0.044 0.000 0.951 222 K CA -0.864 55.444 56.287 0.035 0.000 0.844 222 K CB 1.412 33.925 32.500 0.022 0.000 1.099 222 K HN 0.534 nan 8.250 nan 0.000 0.435 223 H N 4.194 123.261 119.070 -0.005 0.000 2.886 223 H HA 0.022 4.615 4.556 0.061 0.000 0.329 223 H C -1.501 173.822 175.328 -0.008 0.000 1.044 223 H CA -1.226 54.818 56.048 -0.007 0.000 1.456 223 H CB 1.044 30.808 29.762 0.003 0.000 1.464 223 H HN 0.389 nan 8.280 nan 0.000 0.573 224 P HA -0.179 nan 4.420 nan 0.000 0.217 224 P C 1.101 178.326 177.300 -0.125 0.000 1.150 224 P CA 1.035 63.988 63.100 -0.245 0.000 0.832 224 P CB 0.410 31.940 31.700 -0.282 0.000 0.787 225 V N 0.641 120.498 119.914 -0.095 0.000 2.346 225 V HA -0.111 4.045 4.120 0.060 0.000 0.244 225 V C 2.814 179.017 176.094 0.182 0.000 1.037 225 V CA 2.586 64.967 62.300 0.135 0.000 1.029 225 V CB -1.810 30.169 31.823 0.260 0.000 0.663 225 V HN 0.306 nan 8.190 nan 0.000 0.454 226 T N -3.102 111.634 114.554 0.304 0.000 3.037 226 T HA 0.302 4.687 4.350 0.060 0.000 0.251 226 T C 1.645 176.402 174.700 0.095 0.000 1.079 226 T CA 1.066 63.248 62.100 0.136 0.000 1.067 226 T CB 0.716 69.623 68.868 0.064 0.000 0.948 226 T HN 0.970 nan 8.240 nan 0.000 0.496 227 G N 1.865 110.735 108.800 0.116 0.000 2.184 227 G HA2 -0.271 3.725 3.960 0.060 0.000 0.264 227 G HA3 -0.271 3.725 3.960 0.060 0.000 0.264 227 G C 0.230 175.169 174.900 0.065 0.000 0.975 227 G CA 0.105 45.245 45.100 0.068 0.000 0.642 227 G HN 0.694 nan 8.290 nan 0.000 0.536 228 R N 0.005 120.553 120.500 0.080 0.000 2.531 228 R HA 0.481 4.857 4.340 0.060 0.000 0.273 228 R C 0.969 177.313 176.300 0.073 0.000 1.070 228 R CA -0.001 56.133 56.100 0.057 0.000 1.112 228 R CB 1.271 31.590 30.300 0.033 0.000 1.049 228 R HN 0.568 nan 8.270 nan 0.000 0.508 229 V N 0.013 119.962 119.914 0.057 0.000 2.479 229 V HA 0.234 4.389 4.120 0.060 0.000 0.281 229 V C -0.020 176.121 176.094 0.079 0.000 1.031 229 V CA -0.396 61.940 62.300 0.060 0.000 1.038 229 V CB 1.075 32.927 31.823 0.049 0.000 0.981 229 V HN 0.367 nan 8.190 nan 0.000 0.478 230 V N 7.653 127.614 119.914 0.078 0.000 2.380 230 V HA 0.370 4.526 4.120 0.060 0.000 0.272 230 V C -2.102 174.014 176.094 0.036 0.000 1.011 230 V CA -1.317 61.031 62.300 0.080 0.000 0.826 230 V CB 1.532 33.417 31.823 0.103 0.000 1.040 230 V HN 0.867 nan 8.190 nan 0.000 0.441 231 P HA 0.002 nan 4.420 nan 0.000 0.266 231 P C -0.513 176.737 177.300 -0.083 0.000 1.195 231 P CA 0.179 63.237 63.100 -0.069 0.000 0.768 231 P CB 0.651 32.304 31.700 -0.078 0.000 0.838 232 H N 3.582 122.520 119.070 -0.219 0.000 2.685 232 H HA 0.234 4.825 4.556 0.059 0.000 0.286 232 H C 0.086 175.256 175.328 -0.264 0.000 1.102 232 H CA -0.358 55.600 56.048 -0.150 0.000 1.254 232 H CB -0.123 29.579 29.762 -0.099 0.000 1.397 232 H HN 0.403 nan 8.280 nan 0.000 0.473 233 N N 2.860 121.364 118.700 -0.326 0.000 2.362 233 N HA 0.137 4.912 4.740 0.060 0.000 0.211 233 N C 0.212 175.698 175.510 -0.041 0.000 1.170 233 N CA -0.138 52.794 53.050 -0.197 0.000 0.828 233 N CB 0.792 39.210 38.487 -0.115 0.000 1.034 233 N HN 0.617 nan 8.380 nan 0.000 0.475 234 G N -1.237 107.318 108.800 -0.410 0.000 2.682 234 G HA2 0.400 4.396 3.960 0.060 0.000 0.303 234 G HA3 0.400 4.396 3.960 0.060 0.000 0.303 234 G C -1.316 173.257 174.900 -0.546 0.000 1.341 234 G CA -0.381 44.366 45.100 -0.589 0.000 0.784 234 G HN -0.072 nan 8.290 nan 0.000 0.497 235 T N 1.325 115.633 114.554 -0.411 0.000 2.807 235 T HA 0.555 4.941 4.350 0.060 0.000 0.279 235 T C -1.451 173.080 174.700 -0.281 0.000 0.993 235 T CA -0.435 61.521 62.100 -0.240 0.000 0.970 235 T CB 1.599 70.317 68.868 -0.250 0.000 0.950 235 T HN 0.321 nan 8.240 nan 0.000 0.441 236 D N 2.158 122.489 120.400 -0.115 0.000 2.232 236 D HA 0.448 5.124 4.640 0.060 0.000 0.242 236 D C -0.667 175.536 176.300 -0.162 0.000 1.093 236 D CA -0.199 53.822 54.000 0.035 0.000 0.845 236 D CB 0.687 41.587 40.800 0.166 0.000 1.124 236 D HN 0.271 nan 8.370 nan 0.000 0.467 237 F N 0.636 120.741 119.950 0.258 0.000 2.450 237 F HA 0.455 5.018 4.527 0.059 0.000 0.332 237 F C 0.902 176.814 175.800 0.188 0.000 1.093 237 F CA -1.360 56.761 58.000 0.202 0.000 1.003 237 F CB 1.407 40.521 39.000 0.191 0.000 1.151 237 F HN 0.306 nan 8.300 nan 0.000 0.474 238 A N 2.181 125.211 122.820 0.350 0.000 3.026 238 A HA 0.395 4.751 4.320 0.060 0.000 0.272 238 A C 0.195 177.897 177.584 0.196 0.000 1.782 238 A CA -0.281 51.897 52.037 0.235 0.000 1.451 238 A CB -1.554 17.559 19.000 0.190 0.000 1.081 238 A HN 0.695 nan 8.150 nan 0.000 0.611 239 T N -0.081 114.541 114.554 0.114 0.000 2.867 239 T HA 0.648 5.034 4.350 0.060 0.000 0.282 239 T C -2.882 171.705 174.700 -0.188 0.000 1.000 239 T CA -2.054 59.951 62.100 -0.158 0.000 1.042 239 T CB 1.505 70.303 68.868 -0.116 0.000 0.973 239 T HN 0.219 nan 8.240 nan 0.000 0.465 240 P HA 0.377 nan 4.420 nan 0.000 0.276 240 P C -0.083 177.120 177.300 -0.162 0.000 1.244 240 P CA -0.825 62.158 63.100 -0.195 0.000 0.801 240 P CB 0.433 32.009 31.700 -0.206 0.000 1.006 241 I N 1.187 121.708 120.570 -0.081 0.000 2.683 241 I HA 0.117 4.322 4.170 0.060 0.000 0.286 241 I C 1.592 177.663 176.117 -0.075 0.000 1.175 241 I CA 1.274 62.538 61.300 -0.059 0.000 1.429 241 I CB -0.558 37.425 38.000 -0.028 0.000 1.371 241 I HN 0.751 nan 8.210 nan 0.000 0.569 242 G N 4.146 112.901 108.800 -0.075 0.000 2.195 242 G HA2 -0.191 3.805 3.960 0.060 0.000 0.224 242 G HA3 -0.191 3.805 3.960 0.060 0.000 0.224 242 G C 0.385 175.227 174.900 -0.096 0.000 0.990 242 G CA -0.123 44.934 45.100 -0.071 0.000 0.639 242 G HN 0.983 nan 8.290 nan 0.000 0.514 243 A N 1.964 124.686 122.820 -0.164 0.000 2.462 243 A HA 0.615 4.971 4.320 0.060 0.000 0.243 243 A C -1.188 176.314 177.584 -0.137 0.000 1.076 243 A CA -0.306 51.616 52.037 -0.192 0.000 0.773 243 A CB 0.199 18.902 19.000 -0.496 0.000 1.010 243 A HN 0.306 nan 8.150 nan 0.000 0.493 244 P HA 0.243 nan 4.420 nan 0.000 0.271 244 P C -0.774 176.239 177.300 -0.478 0.000 1.216 244 P CA 0.079 62.987 63.100 -0.320 0.000 0.776 244 P CB 0.936 32.444 31.700 -0.320 0.000 0.881 245 V N 4.713 124.286 119.914 -0.567 0.000 2.495 245 V HA 0.372 4.528 4.120 0.060 0.000 0.298 245 V C -0.470 175.262 176.094 -0.602 0.000 1.031 245 V CA -0.431 61.622 62.300 -0.411 0.000 0.871 245 V CB 1.076 32.798 31.823 -0.169 0.000 0.988 245 V HN 0.424 nan 8.190 nan 0.000 0.432 246 Y N 1.252 121.504 120.300 -0.080 0.000 2.524 246 Y HA 0.553 5.139 4.550 0.060 0.000 0.344 246 Y C 0.655 176.510 175.900 -0.076 0.000 1.012 246 Y CA -0.786 57.262 58.100 -0.088 0.000 1.068 246 Y CB 1.946 40.376 38.460 -0.049 0.000 1.249 246 Y HN 0.556 nan 8.280 nan 0.000 0.468 247 S N 0.238 115.997 115.700 0.098 0.000 2.549 247 S HA 0.070 4.575 4.470 0.060 0.000 0.279 247 S C 0.991 175.711 174.600 0.200 0.000 1.321 247 S CA -0.065 58.236 58.200 0.168 0.000 1.054 247 S CB 0.269 63.565 63.200 0.159 0.000 0.899 247 S HN 0.836 nan 8.310 nan 0.000 0.497 248 T N 1.776 116.464 114.554 0.223 0.000 3.148 248 T HA 0.444 4.830 4.350 0.060 0.000 0.253 248 T C 0.728 175.411 174.700 -0.029 0.000 1.134 248 T CA 0.131 62.262 62.100 0.052 0.000 1.051 248 T CB -0.227 68.650 68.868 0.015 0.000 0.959 248 T HN 0.847 nan 8.240 nan 0.000 0.525 249 G N -0.066 108.740 108.800 0.009 0.000 2.576 249 G HA2 0.470 4.465 3.960 0.060 0.000 0.290 249 G HA3 0.470 4.465 3.960 0.060 0.000 0.290 249 G C -2.067 173.005 174.900 0.288 0.000 1.442 249 G CA -0.942 44.209 45.100 0.084 0.000 0.792 249 G HN 0.062 nan 8.290 nan 0.000 0.491 250 D N -0.247 120.330 120.400 0.295 0.000 2.399 250 D HA 0.534 5.210 4.640 0.060 0.000 0.241 250 D C 0.771 177.290 176.300 0.365 0.000 1.133 250 D CA 1.557 55.710 54.000 0.255 0.000 0.890 250 D CB 1.645 42.549 40.800 0.173 0.000 1.201 250 D HN 0.965 nan 8.370 nan 0.000 0.432 251 G N 0.094 109.025 108.800 0.218 0.000 2.325 251 G HA2 0.335 4.330 3.960 0.060 0.000 0.295 251 G HA3 0.335 4.330 3.960 0.060 0.000 0.295 251 G C -1.599 173.330 174.900 0.050 0.000 1.274 251 G CA -0.815 44.366 45.100 0.135 0.000 0.857 251 G HN 0.444 nan 8.290 nan 0.000 0.499 252 K N -0.036 120.362 120.400 -0.002 0.000 2.427 252 K HA 0.626 4.981 4.320 0.060 0.000 0.252 252 K C -0.571 176.016 176.600 -0.022 0.000 0.931 252 K CA -0.678 55.607 56.287 -0.004 0.000 0.793 252 K CB 2.327 34.829 32.500 0.004 0.000 1.211 252 K HN 0.389 nan 8.250 nan 0.000 0.426 253 V N 6.820 126.725 119.914 -0.015 0.000 2.450 253 V HA 0.017 4.173 4.120 0.060 0.000 0.281 253 V C 1.229 177.315 176.094 -0.013 0.000 1.019 253 V CA 0.313 62.604 62.300 -0.015 0.000 1.062 253 V CB 0.084 31.895 31.823 -0.021 0.000 0.979 253 V HN 0.784 nan 8.190 nan 0.000 0.477 254 I N 2.796 123.362 120.570 -0.006 0.000 4.187 254 I HA 0.388 4.594 4.170 0.060 0.000 0.326 254 I C 0.128 176.242 176.117 -0.004 0.000 1.302 254 I CA 0.290 61.589 61.300 -0.001 0.000 1.196 254 I CB 0.810 38.816 38.000 0.010 0.000 1.095 254 I HN 0.344 nan 8.210 nan 0.000 0.411 255 V N 2.003 121.910 119.914 -0.011 0.000 2.808 255 V HA 0.483 4.638 4.120 0.060 0.000 0.308 255 V C -0.723 175.299 176.094 -0.119 0.000 1.099 255 V CA -0.602 61.667 62.300 -0.053 0.000 0.920 255 V CB 2.384 34.198 31.823 -0.015 0.000 1.014 255 V HN 0.015 nan 8.190 nan 0.000 0.425 256 V N 5.412 125.220 119.914 -0.177 0.000 2.501 256 V HA 0.563 4.719 4.120 0.060 0.000 0.277 256 V C -0.229 175.707 176.094 -0.263 0.000 1.004 256 V CA -0.535 61.644 62.300 -0.202 0.000 0.862 256 V CB 1.415 33.170 31.823 -0.114 0.000 1.035 256 V HN 0.893 nan 8.190 nan 0.000 0.448 257 R N 2.416 122.642 120.500 -0.457 0.000 2.867 257 R HA 0.666 5.042 4.340 0.060 0.000 0.268 257 R C -1.037 175.126 176.300 -0.229 0.000 1.014 257 R CA -1.124 54.754 56.100 -0.369 0.000 0.946 257 R CB 2.472 32.498 30.300 -0.458 0.000 1.208 257 R HN 0.254 nan 8.270 nan 0.000 0.477 258 K N 2.017 122.372 120.400 -0.075 0.000 2.449 258 K HA 0.202 4.558 4.320 0.060 0.000 0.257 258 K C -1.357 175.297 176.600 0.090 0.000 0.989 258 K CA -0.285 56.012 56.287 0.016 0.000 0.916 258 K CB 0.466 32.959 32.500 -0.012 0.000 1.136 258 K HN 0.598 nan 8.250 nan 0.000 0.439 259 H N 4.906 124.035 119.070 0.098 0.000 2.458 259 H HA 0.288 4.882 4.556 0.064 0.000 0.330 259 H C -1.964 173.374 175.328 0.018 0.000 1.111 259 H CA -1.871 54.244 56.048 0.111 0.000 1.245 259 H CB 2.004 31.909 29.762 0.238 0.000 1.456 259 H HN 0.244 nan 8.280 nan 0.000 0.488 260 P HA -0.135 nan 4.420 nan 0.000 0.217 260 P C 0.266 177.335 177.300 -0.386 0.000 1.148 260 P CA 1.521 64.430 63.100 -0.318 0.000 0.828 260 P CB 0.122 31.539 31.700 -0.473 0.000 0.783 261 Y N -2.057 118.476 120.300 0.388 0.000 2.559 261 Y HA 0.381 4.962 4.550 0.052 0.000 0.279 261 Y C 2.377 178.401 175.900 0.206 0.000 1.117 261 Y CA 0.392 58.661 58.100 0.283 0.000 1.263 261 Y CB -0.841 37.757 38.460 0.230 0.000 1.230 261 Y HN -0.198 nan 8.280 nan 0.000 0.528 262 A N 0.404 123.346 122.820 0.203 0.000 2.251 262 A HA 0.451 4.807 4.320 0.060 0.000 0.209 262 A C 1.695 179.224 177.584 -0.091 0.000 1.187 262 A CA 0.897 52.793 52.037 -0.234 0.000 0.823 262 A CB -1.184 17.433 19.000 -0.638 0.000 0.846 262 A HN 0.514 nan 8.150 nan 0.000 0.486 263 G N 0.301 109.200 108.800 0.164 0.000 2.575 263 G HA2 -0.270 3.726 3.960 0.060 0.000 0.267 263 G HA3 -0.270 3.726 3.960 0.060 0.000 0.267 263 G C -0.313 174.689 174.900 0.170 0.000 1.264 263 G CA -0.112 45.083 45.100 0.158 0.000 0.935 263 G HN 0.516 nan 8.290 nan 0.000 0.568 264 N N 1.126 119.897 118.700 0.117 0.000 2.475 264 N HA 0.495 5.271 4.740 0.060 0.000 0.267 264 N C -0.223 175.380 175.510 0.154 0.000 1.169 264 N CA 1.125 54.229 53.050 0.090 0.000 0.947 264 N CB 0.777 39.289 38.487 0.043 0.000 1.061 264 N HN 0.767 nan 8.380 nan 0.000 0.466 265 Y N 0.169 120.470 120.300 0.003 0.000 2.615 265 Y HA 0.749 5.333 4.550 0.057 0.000 0.341 265 Y C -1.742 174.188 175.900 0.049 0.000 1.089 265 Y CA -1.343 56.765 58.100 0.014 0.000 1.049 265 Y CB 1.012 39.444 38.460 -0.046 0.000 1.296 265 Y HN 0.281 nan 8.280 nan 0.000 0.470 266 L N 2.036 123.431 121.223 0.287 0.000 2.393 266 L HA 0.870 5.246 4.340 0.060 0.000 0.260 266 L C -1.636 175.447 176.870 0.354 0.000 1.002 266 L CA -0.904 54.044 54.840 0.179 0.000 0.818 266 L CB 2.565 44.698 42.059 0.124 0.000 1.369 266 L HN 0.706 nan 8.230 nan 0.000 0.412 267 V N 4.509 124.554 119.914 0.217 0.000 2.686 267 V HA 0.553 4.709 4.120 0.060 0.000 0.306 267 V C -0.512 175.652 176.094 0.117 0.000 1.065 267 V CA -0.479 61.944 62.300 0.204 0.000 0.894 267 V CB 1.891 33.812 31.823 0.162 0.000 1.004 267 V HN 0.558 nan 8.190 nan 0.000 0.424 268 I N 3.216 123.843 120.570 0.095 0.000 2.474 268 I HA 0.484 4.690 4.170 0.060 0.000 0.294 268 I C -0.169 175.786 176.117 -0.271 0.000 1.005 268 I CA -0.514 60.742 61.300 -0.074 0.000 1.113 268 I CB 2.252 40.217 38.000 -0.059 0.000 1.289 268 I HN 0.684 nan 8.210 nan 0.000 0.436 269 E N 5.128 125.197 120.200 -0.219 0.000 2.109 269 E HA 0.254 4.640 4.350 0.060 0.000 0.278 269 E C 0.026 176.515 176.600 -0.185 0.000 0.954 269 E CA -0.434 55.871 56.400 -0.158 0.000 0.779 269 E CB 0.735 30.422 29.700 -0.022 0.000 1.093 269 E HN 0.583 nan 8.360 nan 0.000 0.401 270 H N 3.084 122.251 119.070 0.162 0.000 2.399 270 H HA 0.068 4.660 4.556 0.060 0.000 0.300 270 H C 0.486 175.967 175.328 0.255 0.000 1.048 270 H CA 0.811 56.992 56.048 0.221 0.000 1.370 270 H CB 0.373 30.294 29.762 0.265 0.000 1.428 270 H HN 0.582 nan 8.280 nan 0.000 0.534 271 N N -1.270 117.653 118.700 0.372 0.000 3.449 271 N HA -0.084 4.691 4.740 0.060 0.000 0.312 271 N C 0.716 176.373 175.510 0.244 0.000 1.557 271 N CA 0.325 53.555 53.050 0.301 0.000 0.864 271 N CB 0.284 38.991 38.487 0.365 0.000 1.799 271 N HN -0.080 nan 8.380 nan 0.000 0.554 272 S N -1.338 114.500 115.700 0.230 0.000 2.465 272 S HA -0.049 4.457 4.470 0.060 0.000 0.241 272 S C 1.306 175.981 174.600 0.126 0.000 1.000 272 S CA 1.407 59.714 58.200 0.179 0.000 0.964 272 S CB -0.507 62.823 63.200 0.217 0.000 0.763 272 S HN 0.377 nan 8.310 nan 0.000 0.512 273 V N -1.394 118.591 119.914 0.118 0.000 3.013 273 V HA 0.313 4.469 4.120 0.060 0.000 0.238 273 V C 0.093 176.099 176.094 -0.148 0.000 1.161 273 V CA 0.055 62.310 62.300 -0.074 0.000 1.170 273 V CB -0.320 31.360 31.823 -0.238 0.000 0.917 273 V HN 0.431 nan 8.190 nan 0.000 0.478 274 Y N 0.998 121.418 120.300 0.199 0.000 2.361 274 Y HA 0.663 5.249 4.550 0.059 0.000 0.332 274 Y C 0.238 176.241 175.900 0.172 0.000 1.101 274 Y CA -0.478 57.742 58.100 0.201 0.000 1.137 274 Y CB 1.079 39.737 38.460 0.329 0.000 1.207 274 Y HN 0.029 nan 8.280 nan 0.000 0.463 275 K N 0.830 121.387 120.400 0.261 0.000 2.512 275 K HA 0.664 5.020 4.320 0.060 0.000 0.263 275 K C -1.274 175.370 176.600 0.072 0.000 0.966 275 K CA -1.076 55.271 56.287 0.100 0.000 0.851 275 K CB 2.518 35.034 32.500 0.026 0.000 1.395 275 K HN 0.686 nan 8.250 nan 0.000 0.440 276 T N -0.782 113.792 114.554 0.034 0.000 2.893 276 T HA 0.590 4.976 4.350 0.060 0.000 0.293 276 T C -0.551 174.052 174.700 -0.161 0.000 1.027 276 T CA -1.104 60.930 62.100 -0.110 0.000 0.988 276 T CB 1.672 70.628 68.868 0.147 0.000 1.043 276 T HN 0.461 nan 8.240 nan 0.000 0.461 277 R N 0.944 121.194 120.500 -0.416 0.000 2.740 277 R HA 0.590 4.966 4.340 0.060 0.000 0.282 277 R C -1.496 174.579 176.300 -0.376 0.000 0.969 277 R CA -0.946 55.033 56.100 -0.202 0.000 0.918 277 R CB 1.919 32.142 30.300 -0.128 0.000 1.175 277 R HN 0.705 nan 8.270 nan 0.000 0.464 278 Y N 2.273 122.696 120.300 0.205 0.000 2.327 278 Y HA 0.360 4.945 4.550 0.059 0.000 0.325 278 Y C -0.694 175.304 175.900 0.163 0.000 0.999 278 Y CA -1.002 57.239 58.100 0.235 0.000 1.195 278 Y CB 1.227 39.816 38.460 0.215 0.000 1.132 278 Y HN 0.187 nan 8.280 nan 0.000 0.455 279 L N 2.778 124.115 121.223 0.189 0.000 2.304 279 L HA 0.535 4.911 4.340 0.060 0.000 0.268 279 L C 0.477 177.311 176.870 -0.059 0.000 1.010 279 L CA -0.763 54.040 54.840 -0.062 0.000 0.813 279 L CB 0.470 42.251 42.059 -0.464 0.000 1.315 279 L HN 0.673 nan 8.230 nan 0.000 0.445 280 H N -1.001 118.100 119.070 0.053 0.000 2.958 280 H HA -0.158 4.433 4.556 0.059 0.000 0.274 280 H C -0.245 175.089 175.328 0.011 0.000 1.184 280 H CA 0.261 56.307 56.048 -0.004 0.000 1.143 280 H CB -1.765 27.918 29.762 -0.131 0.000 1.297 280 H HN 0.306 nan 8.280 nan 0.000 0.356 281 L N 0.907 122.200 121.223 0.116 0.000 2.514 281 L HA -0.041 4.335 4.340 0.060 0.000 0.280 281 L C 1.931 178.829 176.870 0.048 0.000 1.223 281 L CA 0.775 55.660 54.840 0.076 0.000 0.864 281 L CB 0.368 42.466 42.059 0.065 0.000 1.118 281 L HN 0.087 nan 8.230 nan 0.000 0.494 282 D N 0.852 121.264 120.400 0.020 0.000 2.194 282 D HA -0.047 4.629 4.640 0.060 0.000 0.204 282 D C 0.275 176.573 176.300 -0.003 0.000 0.964 282 D CA 1.083 55.088 54.000 0.007 0.000 0.846 282 D CB 0.455 41.250 40.800 -0.008 0.000 0.962 282 D HN 0.357 nan 8.370 nan 0.000 0.490 283 K N -0.379 120.012 120.400 -0.014 0.000 2.542 283 K HA 0.447 4.802 4.320 0.060 0.000 0.259 283 K C -1.853 174.726 176.600 -0.036 0.000 0.932 283 K CA -0.452 55.821 56.287 -0.024 0.000 0.820 283 K CB 1.337 33.818 32.500 -0.031 0.000 1.345 283 K HN -0.070 nan 8.250 nan 0.000 0.432 284 I N 5.950 126.497 120.570 -0.038 0.000 2.354 284 I HA 0.282 4.488 4.170 0.060 0.000 0.292 284 I C 0.337 176.420 176.117 -0.056 0.000 0.989 284 I CA -0.596 60.673 61.300 -0.052 0.000 1.188 284 I CB 1.340 39.310 38.000 -0.050 0.000 1.342 284 I HN 0.556 nan 8.210 nan 0.000 0.457 285 L N 7.351 128.533 121.223 -0.068 0.000 2.667 285 L HA 0.212 4.588 4.340 0.060 0.000 0.232 285 L C 0.054 176.892 176.870 -0.052 0.000 1.138 285 L CA -0.087 54.718 54.840 -0.059 0.000 0.921 285 L CB -0.024 41.996 42.059 -0.065 0.000 1.180 285 L HN 0.450 nan 8.230 nan 0.000 0.487 286 V N -3.915 115.965 119.914 -0.057 0.000 3.158 286 V HA 0.598 4.754 4.120 0.060 0.000 0.311 286 V C -0.725 175.342 176.094 -0.044 0.000 1.181 286 V CA -0.984 61.288 62.300 -0.047 0.000 1.054 286 V CB 2.452 34.243 31.823 -0.053 0.000 1.085 286 V HN 0.046 nan 8.190 nan 0.000 0.446 287 K N 0.209 120.587 120.400 -0.036 0.000 2.400 287 K HA 0.525 4.880 4.320 0.060 0.000 0.246 287 K C -0.539 176.042 176.600 -0.032 0.000 0.995 287 K CA -0.980 55.286 56.287 -0.036 0.000 0.840 287 K CB 2.312 34.794 32.500 -0.030 0.000 1.293 287 K HN 0.803 nan 8.250 nan 0.000 0.445 288 K N 0.258 120.638 120.400 -0.033 0.000 2.518 288 K HA -0.023 4.333 4.320 0.060 0.000 0.276 288 K C 0.707 177.296 176.600 -0.020 0.000 0.974 288 K CA 1.648 57.918 56.287 -0.027 0.000 0.986 288 K CB 0.186 32.669 32.500 -0.028 0.000 0.901 288 K HN 0.912 nan 8.250 nan 0.000 0.497 289 G N 1.418 110.209 108.800 -0.015 0.000 2.284 289 G HA2 -0.366 3.630 3.960 0.060 0.000 0.261 289 G HA3 -0.366 3.630 3.960 0.060 0.000 0.261 289 G C 0.201 175.095 174.900 -0.009 0.000 0.997 289 G CA 0.552 45.646 45.100 -0.011 0.000 0.621 289 G HN 0.650 nan 8.290 nan 0.000 0.534 290 Q N 0.377 120.170 119.800 -0.012 0.000 2.313 290 Q HA 0.514 4.890 4.340 0.060 0.000 0.266 290 Q C -0.204 175.795 176.000 -0.002 0.000 0.989 290 Q CA -0.533 55.265 55.803 -0.008 0.000 0.890 290 Q CB 0.341 29.071 28.738 -0.013 0.000 1.200 290 Q HN 0.263 nan 8.270 nan 0.000 0.396 291 L N 4.734 125.960 121.223 0.005 0.000 2.312 291 L HA 0.390 4.766 4.340 0.060 0.000 0.281 291 L C -0.407 176.477 176.870 0.023 0.000 1.070 291 L CA -0.107 54.743 54.840 0.016 0.000 0.805 291 L CB 1.547 43.617 42.059 0.019 0.000 1.174 291 L HN 0.554 nan 8.230 nan 0.000 0.434 292 V N 0.143 120.081 119.914 0.039 0.000 3.046 292 V HA 0.753 4.909 4.120 0.060 0.000 0.316 292 V C -0.456 175.684 176.094 0.075 0.000 1.104 292 V CA -1.069 61.260 62.300 0.048 0.000 1.006 292 V CB 2.058 33.907 31.823 0.043 0.000 1.058 292 V HN 0.555 nan 8.190 nan 0.000 0.440 293 K N 1.042 121.484 120.400 0.071 0.000 2.185 293 K HA 0.496 4.852 4.320 0.060 0.000 0.240 293 K C -0.346 176.311 176.600 0.094 0.000 0.983 293 K CA -0.888 55.445 56.287 0.077 0.000 0.873 293 K CB 1.744 34.274 32.500 0.051 0.000 1.118 293 K HN 0.875 nan 8.250 nan 0.000 0.441 294 R N 0.074 120.629 120.500 0.093 0.000 2.458 294 R HA 0.092 4.468 4.340 0.060 0.000 0.303 294 R C 0.639 176.969 176.300 0.051 0.000 1.013 294 R CA 1.567 57.721 56.100 0.090 0.000 1.026 294 R CB -0.397 29.951 30.300 0.080 0.000 0.948 294 R HN 0.886 nan 8.270 nan 0.000 0.417 295 G N 2.559 111.392 108.800 0.056 0.000 2.175 295 G HA2 -0.326 3.670 3.960 0.060 0.000 0.244 295 G HA3 -0.326 3.670 3.960 0.060 0.000 0.244 295 G C 0.070 175.013 174.900 0.073 0.000 0.982 295 G CA 0.302 45.397 45.100 -0.009 0.000 0.641 295 G HN 0.661 nan 8.290 nan 0.000 0.527 296 Q N 0.678 120.553 119.800 0.125 0.000 2.364 296 Q HA 0.403 4.779 4.340 0.060 0.000 0.267 296 Q C 0.579 176.723 176.000 0.241 0.000 0.999 296 Q CA -0.160 55.734 55.803 0.153 0.000 0.886 296 Q CB 0.396 29.183 28.738 0.081 0.000 1.243 296 Q HN 0.387 nan 8.270 nan 0.000 0.415 297 K N 4.141 124.682 120.400 0.234 0.000 2.379 297 K HA 0.075 4.431 4.320 0.060 0.000 0.284 297 K C 0.588 177.137 176.600 -0.084 0.000 1.044 297 K CA 0.149 56.438 56.287 0.003 0.000 0.974 297 K CB 0.276 32.756 32.500 -0.033 0.000 0.962 297 K HN 0.730 nan 8.250 nan 0.000 0.474 298 I N 0.380 120.837 120.570 -0.188 0.000 4.456 298 I HA 0.441 4.646 4.170 0.060 0.000 0.329 298 I C 0.152 176.158 176.117 -0.184 0.000 1.313 298 I CA -0.517 60.676 61.300 -0.179 0.000 1.205 298 I CB 0.893 38.745 38.000 -0.246 0.000 1.179 298 I HN 0.494 nan 8.210 nan 0.000 0.419 299 A N 1.236 123.928 122.820 -0.214 0.000 2.511 299 A HA 0.770 5.125 4.320 0.060 0.000 0.293 299 A C -1.971 175.514 177.584 -0.164 0.000 1.098 299 A CA -0.589 51.355 52.037 -0.155 0.000 0.643 299 A CB 0.988 19.916 19.000 -0.121 0.000 1.302 299 A HN 0.171 nan 8.150 nan 0.000 0.446 300 L N 0.700 121.859 121.223 -0.106 0.000 2.356 300 L HA 0.677 5.053 4.340 0.060 0.000 0.277 300 L C 0.727 177.561 176.870 -0.059 0.000 0.996 300 L CA -0.811 53.970 54.840 -0.099 0.000 0.822 300 L CB 1.702 43.715 42.059 -0.076 0.000 1.256 300 L HN 1.038 nan 8.230 nan 0.000 0.413 301 A N 2.252 125.035 122.820 -0.062 0.000 2.492 301 A HA 0.609 4.965 4.320 0.060 0.000 0.236 301 A C 0.559 178.133 177.584 -0.017 0.000 1.078 301 A CA 0.853 52.878 52.037 -0.019 0.000 0.773 301 A CB 0.261 19.241 19.000 -0.034 0.000 1.023 301 A HN 0.899 nan 8.150 nan 0.000 0.504 302 G N -1.752 107.056 108.800 0.013 0.000 2.871 302 G HA2 0.662 4.658 3.960 0.060 0.000 0.282 302 G HA3 0.662 4.658 3.960 0.060 0.000 0.282 302 G C -0.320 174.589 174.900 0.015 0.000 1.212 302 G CA 0.225 45.333 45.100 0.012 0.000 0.812 302 G HN 1.789 nan 8.290 nan 0.000 0.547 303 A N 0.197 123.030 122.820 0.022 0.000 2.573 303 A HA 0.595 4.951 4.320 0.060 0.000 0.269 303 A C 0.574 178.177 177.584 0.031 0.000 0.901 303 A CA 0.807 52.846 52.037 0.004 0.000 1.066 303 A CB -0.562 18.442 19.000 0.006 0.000 1.221 303 A HN 1.400 nan 8.150 nan 0.000 0.483 304 T N -2.404 112.200 114.554 0.084 0.000 2.882 304 T HA 0.641 5.027 4.350 0.060 0.000 0.287 304 T C 0.937 175.752 174.700 0.192 0.000 1.014 304 T CA 0.496 62.656 62.100 0.100 0.000 1.049 304 T CB 1.432 70.352 68.868 0.086 0.000 1.001 304 T HN 2.124 nan 8.240 nan 0.000 0.525 305 G N 1.277 110.153 108.800 0.128 0.000 2.527 305 G HA2 -0.075 3.921 3.960 0.060 0.000 0.227 305 G HA3 -0.075 3.921 3.960 0.060 0.000 0.227 305 G C -0.536 174.425 174.900 0.103 0.000 1.291 305 G CA -0.056 45.136 45.100 0.153 0.000 0.904 305 G HN 1.036 nan 8.290 nan 0.000 0.577 306 R N 0.188 120.791 120.500 0.173 0.000 2.295 306 R HA 0.753 5.128 4.340 0.060 0.000 0.324 306 R C -0.504 175.844 176.300 0.081 0.000 0.968 306 R CA -0.286 55.902 56.100 0.148 0.000 0.837 306 R CB 0.447 30.934 30.300 0.311 0.000 1.133 306 R HN 1.536 nan 8.270 nan 0.000 0.450 307 L N 0.805 122.040 121.223 0.019 0.000 2.775 307 L HA 0.513 4.889 4.340 0.060 0.000 0.263 307 L C 0.447 177.323 176.870 0.010 0.000 1.017 307 L CA -0.506 54.329 54.840 -0.008 0.000 0.891 307 L CB 1.181 43.182 42.059 -0.098 0.000 1.482 307 L HN 0.524 nan 8.230 nan 0.000 0.410 308 T N -2.875 111.676 114.554 -0.004 0.000 3.129 308 T HA 0.653 5.039 4.350 0.060 0.000 0.251 308 T C 0.645 175.338 174.700 -0.011 0.000 1.117 308 T CA 0.417 62.508 62.100 -0.015 0.000 1.034 308 T CB -0.471 68.372 68.868 -0.042 0.000 0.968 308 T HN 1.466 nan 8.240 nan 0.000 0.526 309 G N 1.013 109.822 108.800 0.015 0.000 2.411 309 G HA2 0.492 4.488 3.960 0.060 0.000 0.295 309 G HA3 0.492 4.488 3.960 0.060 0.000 0.295 309 G C -3.492 171.497 174.900 0.148 0.000 1.542 309 G CA -1.210 43.915 45.100 0.042 0.000 0.814 309 G HN -0.100 nan 8.290 nan 0.000 0.557 310 P HA 0.320 nan 4.420 nan 0.000 0.268 310 P C -0.491 176.954 177.300 0.241 0.000 1.205 310 P CA 0.437 63.607 63.100 0.117 0.000 0.771 310 P CB 0.466 32.195 31.700 0.048 0.000 0.858 311 H N 0.545 119.637 119.070 0.038 0.000 2.919 311 H HA 0.256 4.848 4.556 0.059 0.000 0.270 311 H C -2.189 173.253 175.328 0.190 0.000 1.412 311 H CA -0.924 55.184 56.048 0.100 0.000 1.261 311 H CB -0.156 29.662 29.762 0.094 0.000 1.850 311 H HN 0.264 nan 8.280 nan 0.000 0.478 312 L N 2.038 123.397 121.223 0.227 0.000 2.289 312 L HA 0.397 4.773 4.340 0.060 0.000 0.285 312 L C -0.471 176.627 176.870 0.380 0.000 1.049 312 L CA -0.252 54.741 54.840 0.256 0.000 0.804 312 L CB 0.699 42.962 42.059 0.340 0.000 1.195 312 L HN 0.774 nan 8.230 nan 0.000 0.428 313 H N 4.704 123.923 119.070 0.249 0.000 2.581 313 H HA 0.412 5.005 4.556 0.061 0.000 0.308 313 H C -1.619 173.838 175.328 0.215 0.000 1.040 313 H CA -0.472 55.735 56.048 0.266 0.000 1.231 313 H CB 0.709 30.620 29.762 0.248 0.000 1.396 313 H HN 0.577 nan 8.280 nan 0.000 0.467 314 F N 4.057 123.881 119.950 -0.210 0.000 2.443 314 F HA 0.453 5.016 4.527 0.060 0.000 0.335 314 F C -0.853 174.750 175.800 -0.328 0.000 1.104 314 F CA -0.615 57.277 58.000 -0.180 0.000 1.013 314 F CB 1.312 40.373 39.000 0.102 0.000 1.136 314 F HN 0.625 nan 8.300 nan 0.000 0.470 315 E N 3.686 123.268 120.200 -1.029 0.000 2.317 315 E HA 0.585 4.971 4.350 0.060 0.000 0.270 315 E C -1.621 174.382 176.600 -0.995 0.000 0.885 315 E CA -1.086 54.815 56.400 -0.832 0.000 0.760 315 E CB 2.879 32.340 29.700 -0.399 0.000 1.227 315 E HN 0.394 nan 8.360 nan 0.000 0.434 316 V N 3.662 123.182 119.914 -0.656 0.000 2.487 316 V HA 0.406 4.561 4.120 0.060 0.000 0.298 316 V C -0.568 175.395 176.094 -0.218 0.000 1.028 316 V CA -0.680 61.369 62.300 -0.418 0.000 0.860 316 V CB 1.269 32.909 31.823 -0.304 0.000 0.991 316 V HN 0.484 nan 8.190 nan 0.000 0.427 317 L N 5.157 126.317 121.223 -0.106 0.000 2.322 317 L HA 0.659 5.035 4.340 0.060 0.000 0.281 317 L C -0.740 176.106 176.870 -0.039 0.000 1.014 317 L CA -0.867 53.931 54.840 -0.069 0.000 0.815 317 L CB 2.087 44.110 42.059 -0.060 0.000 1.247 317 L HN 0.329 nan 8.230 nan 0.000 0.421 318 V N 3.711 123.569 119.914 -0.093 0.000 2.334 318 V HA 0.360 4.515 4.120 0.060 0.000 0.281 318 V C 0.485 176.497 176.094 -0.137 0.000 1.016 318 V CA -0.599 61.579 62.300 -0.203 0.000 0.832 318 V CB 0.953 32.663 31.823 -0.189 0.000 0.999 318 V HN 0.782 nan 8.190 nan 0.000 0.439 319 R N 4.509 124.930 120.500 -0.132 0.000 3.416 319 R HA -0.206 4.170 4.340 0.060 0.000 0.263 319 R C 0.661 176.951 176.300 -0.018 0.000 1.053 319 R CA 0.634 56.704 56.100 -0.050 0.000 0.705 319 R CB -1.351 28.926 30.300 -0.038 0.000 1.124 319 R HN 0.939 nan 8.270 nan 0.000 0.444 320 N N -1.657 117.026 118.700 -0.027 0.000 2.909 320 N HA -0.182 4.594 4.740 0.060 0.000 0.242 320 N C -0.644 174.828 175.510 -0.062 0.000 0.975 320 N CA 1.743 54.776 53.050 -0.028 0.000 0.921 320 N CB -0.504 37.982 38.487 -0.003 0.000 1.112 320 N HN 0.534 nan 8.380 nan 0.000 0.581 321 R N 1.217 121.681 120.500 -0.060 0.000 2.295 321 R HA 0.372 4.748 4.340 0.060 0.000 0.324 321 R C -2.291 173.983 176.300 -0.044 0.000 0.968 321 R CA -1.443 54.622 56.100 -0.059 0.000 0.837 321 R CB 1.447 31.729 30.300 -0.030 0.000 1.133 321 R HN -0.017 nan 8.270 nan 0.000 0.450 322 P HA 0.022 nan 4.420 nan 0.000 0.271 322 P C -0.448 176.831 177.300 -0.035 0.000 1.216 322 P CA -0.151 62.951 63.100 0.004 0.000 0.776 322 P CB 1.148 32.915 31.700 0.111 0.000 0.881 323 V N -1.041 118.670 119.914 -0.337 0.000 3.078 323 V HA 0.480 4.636 4.120 0.060 0.000 0.311 323 V C -0.324 175.021 176.094 -1.249 0.000 1.138 323 V CA -1.155 60.734 62.300 -0.685 0.000 1.007 323 V CB 1.983 33.619 31.823 -0.313 0.000 1.045 323 V HN 0.352 nan 8.190 nan 0.000 0.432 324 D N 1.800 121.302 120.400 -1.496 0.000 2.389 324 D HA 0.278 4.953 4.640 0.060 0.000 0.263 324 D C 1.214 177.260 176.300 -0.423 0.000 1.255 324 D CA 0.876 54.278 54.000 -0.997 0.000 0.914 324 D CB 1.725 42.257 40.800 -0.448 0.000 1.116 324 D HN 0.954 nan 8.370 nan 0.000 0.502 325 A N 5.153 127.799 122.820 -0.290 0.000 2.070 325 A HA -0.149 4.207 4.320 0.060 0.000 0.220 325 A C 1.819 179.393 177.584 -0.016 0.000 1.159 325 A CA 0.920 52.896 52.037 -0.102 0.000 0.656 325 A CB -0.142 18.880 19.000 0.038 0.000 0.800 325 A HN 0.617 nan 8.150 nan 0.000 0.453 326 M N 0.291 119.877 119.600 -0.023 0.000 2.494 326 M HA 0.086 4.602 4.480 0.060 0.000 0.232 326 M C 0.597 176.887 176.300 -0.017 0.000 1.137 326 M CA 0.200 55.498 55.300 -0.003 0.000 1.012 326 M CB -1.001 31.631 32.600 0.054 0.000 1.567 326 M HN 0.532 nan 8.290 nan 0.000 0.486 327 K N 0.221 120.594 120.400 -0.045 0.000 2.355 327 K HA 0.436 4.792 4.320 0.060 0.000 0.270 327 K C 1.056 177.648 176.600 -0.013 0.000 1.003 327 K CA 0.358 56.626 56.287 -0.031 0.000 0.957 327 K CB 1.139 33.603 32.500 -0.060 0.000 0.939 327 K HN -0.038 nan 8.250 nan 0.000 0.482 328 A N 3.037 125.857 122.820 -0.001 0.000 1.842 328 A HA -0.197 4.159 4.320 0.060 0.000 0.217 328 A C 0.608 178.196 177.584 0.006 0.000 1.206 328 A CA 1.894 53.934 52.037 0.005 0.000 0.630 328 A CB -0.994 18.012 19.000 0.009 0.000 0.839 328 A HN 1.018 nan 8.150 nan 0.000 0.447 329 D N 1.001 121.407 120.400 0.010 0.000 2.338 329 D HA 0.372 5.048 4.640 0.060 0.000 0.255 329 D C -0.395 175.928 176.300 0.039 0.000 1.237 329 D CA 0.062 54.073 54.000 0.019 0.000 0.883 329 D CB 0.943 41.754 40.800 0.019 0.000 1.087 329 D HN 0.541 nan 8.370 nan 0.000 0.485 330 L N 0.670 121.916 121.223 0.039 0.000 3.206 330 L HA 0.381 4.757 4.340 0.060 0.000 0.260 330 L C -3.105 173.759 176.870 -0.010 0.000 0.959 330 L CA -1.215 53.661 54.840 0.061 0.000 1.061 330 L CB 0.110 42.215 42.059 0.078 0.000 1.760 330 L HN 0.204 nan 8.230 nan 0.000 0.495 331 P HA 0.000 nan 4.420 nan 0.000 0.216 331 P CA 0.000 62.958 63.100 -0.237 0.000 0.800 331 P CB 0.000 31.503 31.700 -0.328 0.000 0.726