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 1vjs_1_A DATA FIRST_RESID 3 DATA SEQUENCE LNGTLMQYFE WYMPNDGQHW KRLQNDSAYL AEHGITAVWI PPAYKGTSQA DATA SEQUENCE DVGYGAYDLY DLGEFHQKGT VRTKYGTKGE LQSAIKSLHS RDINVYGDVV DATA SEQUENCE INHKGGADAT EDVTAVEVDP ADRNRVISGE HLIKAWTHFH FPGRGSTYSD DATA SEQUENCE FKWHWYHFDG TDWDESRKLN RIYKFQGKAX XXXXXXXXXX YDYLMYADID DATA SEQUENCE YDHPDVAAEI KRWGTWYANE LQLDGFRLDA VKHIKFSFLR DWVNHVREKT DATA SEQUENCE GKEMFTVAEY WQNDLGALEN YLNKTNFNHS VFDVPLHYQF HAASTQGGGY DATA SEQUENCE DMRKLLNSTV VSKHPLKAVT FVDNHDTQPG QSLESTVQTW FKPLAYAFIL DATA SEQUENCE TRESGYPQVF YGDMYGTKGD SQREIPALKH KIEPILKARK QYAYGAQHDY DATA SEQUENCE FDHHDIVGWT REGDSSVANS GLAALITDGP GGAKRMYVGR QNAGETWHDI DATA SEQUENCE TGNRSEPVVI NSEGWGEFHV NGGSVSIYVQ 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.958 176.870 0.146 0.000 1.165 3 L CA 0.000 54.913 54.840 0.121 0.000 0.813 3 L CB 0.000 42.128 42.059 0.115 0.000 0.961 4 N N 2.030 120.839 118.700 0.181 0.000 2.513 4 N HA 0.398 5.131 4.740 -0.012 0.000 0.268 4 N C 0.317 175.855 175.510 0.047 0.000 1.180 4 N CA 0.774 53.854 53.050 0.050 0.000 0.948 4 N CB 1.361 39.815 38.487 -0.055 0.000 1.083 4 N HN 0.371 nan 8.380 nan 0.000 0.455 5 G N 0.317 109.131 108.800 0.024 0.000 2.377 5 G HA2 0.482 4.435 3.960 -0.012 0.000 0.299 5 G HA3 0.482 4.435 3.960 -0.012 0.000 0.299 5 G C -0.672 174.363 174.900 0.224 0.000 1.150 5 G CA -0.209 44.929 45.100 0.063 0.000 0.847 5 G HN 0.389 nan 8.290 nan 0.000 0.501 6 T N 1.829 116.533 114.554 0.250 0.000 2.991 6 T HA 0.361 4.704 4.350 -0.012 0.000 0.303 6 T C -0.852 173.957 174.700 0.182 0.000 1.015 6 T CA -0.452 61.788 62.100 0.233 0.000 1.007 6 T CB 1.739 70.692 68.868 0.142 0.000 1.034 6 T HN 0.399 nan 8.240 nan 0.000 0.446 7 L N 3.199 124.470 121.223 0.080 0.000 2.379 7 L HA 0.818 5.151 4.340 -0.012 0.000 0.269 7 L C -0.548 176.400 176.870 0.131 0.000 1.084 7 L CA -0.737 54.106 54.840 0.005 0.000 0.802 7 L CB 1.299 43.206 42.059 -0.252 0.000 1.175 7 L HN 0.816 nan 8.230 nan 0.000 0.448 8 M N 3.897 123.606 119.600 0.182 0.000 2.224 8 M HA 0.322 4.795 4.480 -0.012 0.000 0.281 8 M C -1.175 175.307 176.300 0.304 0.000 1.025 8 M CA -0.477 54.972 55.300 0.249 0.000 0.954 8 M CB 1.480 34.232 32.600 0.254 0.000 1.639 8 M HN 0.729 nan 8.290 nan 0.000 0.461 9 Q N 3.496 123.455 119.800 0.265 0.000 2.300 9 Q HA 0.028 4.361 4.340 -0.012 0.000 0.262 9 Q C -1.548 174.473 176.000 0.035 0.000 1.109 9 Q CA 0.125 55.924 55.803 -0.006 0.000 0.905 9 Q CB 0.442 29.020 28.738 -0.267 0.000 1.280 9 Q HN 0.786 nan 8.270 nan 0.000 0.426 10 Y N 7.400 127.706 120.300 0.011 0.000 2.903 10 Y HA 0.242 4.786 4.550 -0.010 0.000 0.387 10 Y C -1.378 174.533 175.900 0.019 0.000 1.189 10 Y CA -0.521 57.663 58.100 0.140 0.000 1.856 10 Y CB -0.149 38.437 38.460 0.209 0.000 1.917 10 Y HN 0.579 nan 8.280 nan 0.000 0.448 11 F N -0.920 118.697 119.950 -0.555 0.000 2.799 11 F HA 0.526 5.045 4.527 -0.012 0.000 0.316 11 F C -2.014 173.521 175.800 -0.441 0.000 1.155 11 F CA -1.269 56.248 58.000 -0.804 0.000 0.916 11 F CB 1.127 39.720 39.000 -0.679 0.000 1.294 11 F HN -0.080 nan 8.300 nan 0.000 0.447 12 E N 1.845 121.891 120.200 -0.257 0.000 2.367 12 E HA 0.102 4.444 4.350 -0.012 0.000 0.273 12 E C -0.654 176.068 176.600 0.203 0.000 0.903 12 E CA -0.618 55.804 56.400 0.037 0.000 0.764 12 E CB 1.965 31.705 29.700 0.066 0.000 1.252 12 E HN 0.958 nan 8.360 nan 0.000 0.446 13 W N 3.359 124.719 121.300 0.099 0.000 2.358 13 W HA -0.172 4.481 4.660 -0.012 0.000 0.303 13 W C 0.234 176.600 176.519 -0.256 0.000 1.208 13 W CA 1.257 58.547 57.345 -0.092 0.000 1.274 13 W CB 0.160 29.407 29.460 -0.355 0.000 1.138 13 W HN 0.576 nan 8.180 nan 0.000 0.515 14 Y N 0.059 120.534 120.300 0.290 0.000 2.537 14 Y HA 0.196 4.738 4.550 -0.012 0.000 0.303 14 Y C 1.072 176.995 175.900 0.039 0.000 1.176 14 Y CA 0.007 58.201 58.100 0.157 0.000 1.273 14 Y CB -1.098 37.476 38.460 0.189 0.000 1.110 14 Y HN -0.364 nan 8.280 nan 0.000 0.518 15 M N 2.751 122.391 119.600 0.065 0.000 2.248 15 M HA 0.123 4.595 4.480 -0.012 0.000 0.337 15 M C -2.034 174.235 176.300 -0.051 0.000 1.121 15 M CA -1.573 53.727 55.300 -0.001 0.000 1.155 15 M CB 0.132 32.657 32.600 -0.126 0.000 1.514 15 M HN -0.045 nan 8.290 nan 0.000 0.452 16 P HA -0.053 nan 4.420 nan 0.000 0.268 16 P C -1.057 176.162 177.300 -0.134 0.000 1.204 16 P CA 0.154 63.219 63.100 -0.059 0.000 0.768 16 P CB 0.173 31.855 31.700 -0.029 0.000 0.842 17 N N 2.639 121.250 118.700 -0.149 0.000 3.050 17 N HA -0.019 4.713 4.740 -0.012 0.000 0.289 17 N C -0.246 175.173 175.510 -0.152 0.000 1.209 17 N CA -0.354 52.571 53.050 -0.208 0.000 1.154 17 N CB -0.046 38.323 38.487 -0.198 0.000 1.444 17 N HN 0.282 nan 8.380 nan 0.000 0.529 18 D N 1.129 121.446 120.400 -0.138 0.000 2.503 18 D HA 0.129 4.762 4.640 -0.012 0.000 0.218 18 D C 1.075 177.322 176.300 -0.088 0.000 1.183 18 D CA -0.050 53.896 54.000 -0.090 0.000 0.827 18 D CB -0.100 40.667 40.800 -0.055 0.000 1.034 18 D HN 0.384 nan 8.370 nan 0.000 0.510 19 G N 0.967 109.685 108.800 -0.137 0.000 2.225 19 G HA2 -0.325 3.627 3.960 -0.012 0.000 0.267 19 G HA3 -0.325 3.627 3.960 -0.012 0.000 0.267 19 G C 0.772 175.635 174.900 -0.062 0.000 1.024 19 G CA 0.506 45.533 45.100 -0.122 0.000 0.784 19 G HN 0.355 nan 8.290 nan 0.000 0.507 20 Q N -1.307 118.468 119.800 -0.041 0.000 2.217 20 Q HA 0.160 4.492 4.340 -0.012 0.000 0.217 20 Q C 1.598 177.621 176.000 0.038 0.000 0.844 20 Q CA 0.468 56.276 55.803 0.008 0.000 0.957 20 Q CB 0.123 28.869 28.738 0.013 0.000 1.127 20 Q HN 0.736 nan 8.270 nan 0.000 0.503 21 H N 0.228 119.235 119.070 -0.106 0.000 2.319 21 H HA -0.165 4.384 4.556 -0.012 0.000 0.297 21 H C 1.344 176.709 175.328 0.062 0.000 1.097 21 H CA 2.178 58.178 56.048 -0.080 0.000 1.285 21 H CB -0.136 29.515 29.762 -0.185 0.000 1.368 21 H HN 0.290 nan 8.280 nan 0.000 0.495 22 W N 0.885 122.196 121.300 0.017 0.000 2.374 22 W HA -0.138 4.518 4.660 -0.008 0.000 0.288 22 W C 2.396 178.851 176.519 -0.106 0.000 1.218 22 W CA 0.403 57.699 57.345 -0.082 0.000 1.245 22 W CB 0.091 29.541 29.460 -0.017 0.000 1.126 22 W HN 0.175 nan 8.180 nan 0.000 0.545 23 K N 0.489 120.981 120.400 0.153 0.000 2.062 23 K HA -0.059 4.254 4.320 -0.012 0.000 0.205 23 K C 1.941 178.555 176.600 0.024 0.000 1.051 23 K CA 0.962 57.292 56.287 0.071 0.000 0.941 23 K CB -0.384 32.150 32.500 0.056 0.000 0.719 23 K HN 0.207 nan 8.250 nan 0.000 0.440 24 R N 0.864 121.372 120.500 0.014 0.000 2.073 24 R HA -0.133 4.200 4.340 -0.012 0.000 0.234 24 R C 2.405 178.708 176.300 0.005 0.000 1.134 24 R CA 1.079 57.192 56.100 0.021 0.000 0.952 24 R CB -0.558 29.783 30.300 0.068 0.000 0.850 24 R HN 0.086 nan 8.270 nan 0.000 0.433 25 L N 1.595 122.762 121.223 -0.094 0.000 2.012 25 L HA -0.246 4.087 4.340 -0.012 0.000 0.210 25 L C 2.423 179.177 176.870 -0.194 0.000 1.073 25 L CA 1.870 56.518 54.840 -0.320 0.000 0.748 25 L CB -0.797 41.037 42.059 -0.375 0.000 0.891 25 L HN 0.210 nan 8.230 nan 0.000 0.431 26 Q N -0.866 118.875 119.800 -0.097 0.000 2.096 26 Q HA -0.237 4.096 4.340 -0.012 0.000 0.204 26 Q C 1.733 177.706 176.000 -0.044 0.000 0.982 26 Q CA 1.938 57.697 55.803 -0.073 0.000 0.850 26 Q CB -0.098 28.617 28.738 -0.039 0.000 0.901 26 Q HN 0.591 nan 8.270 nan 0.000 0.422 27 N N 0.724 119.411 118.700 -0.023 0.000 2.459 27 N HA -0.097 4.636 4.740 -0.012 0.000 0.181 27 N C 0.547 176.067 175.510 0.015 0.000 1.046 27 N CA 0.960 54.008 53.050 -0.004 0.000 0.904 27 N CB -0.074 38.410 38.487 -0.004 0.000 0.964 27 N HN 0.263 nan 8.380 nan 0.000 0.444 28 D N -0.615 119.797 120.400 0.020 0.000 2.339 28 D HA 0.045 4.678 4.640 -0.012 0.000 0.217 28 D C 1.555 177.925 176.300 0.116 0.000 1.050 28 D CA 0.054 54.113 54.000 0.098 0.000 0.856 28 D CB 0.117 41.026 40.800 0.181 0.000 0.922 28 D HN 0.172 nan 8.370 nan 0.000 0.518 29 S N -0.351 115.367 115.700 0.029 0.000 2.368 29 S HA -0.184 4.279 4.470 -0.012 0.000 0.225 29 S C 2.211 176.846 174.600 0.059 0.000 1.030 29 S CA 1.100 59.309 58.200 0.015 0.000 0.999 29 S CB -0.375 62.804 63.200 -0.036 0.000 0.844 29 S HN 0.180 nan 8.310 nan 0.000 0.459 30 A N 1.029 123.895 122.820 0.077 0.000 1.877 30 A HA -0.046 4.266 4.320 -0.012 0.000 0.216 30 A C 2.104 179.765 177.584 0.128 0.000 1.186 30 A CA 1.638 53.723 52.037 0.079 0.000 0.620 30 A CB -1.412 17.634 19.000 0.077 0.000 0.822 30 A HN 0.689 nan 8.150 nan 0.000 0.443 31 Y N 0.728 121.083 120.300 0.091 0.000 2.128 31 Y HA -0.210 4.332 4.550 -0.013 0.000 0.284 31 Y C 1.986 178.041 175.900 0.258 0.000 1.154 31 Y CA 1.942 60.157 58.100 0.193 0.000 1.149 31 Y CB -0.377 38.195 38.460 0.187 0.000 0.976 31 Y HN 0.224 nan 8.280 nan 0.000 0.505 32 L N -0.183 121.147 121.223 0.180 0.000 2.012 32 L HA -0.281 4.052 4.340 -0.012 0.000 0.210 32 L C 2.816 179.680 176.870 -0.009 0.000 1.073 32 L CA 1.413 56.299 54.840 0.076 0.000 0.748 32 L CB -1.194 40.940 42.059 0.125 0.000 0.891 32 L HN 0.371 nan 8.230 nan 0.000 0.431 33 A N -0.112 122.703 122.820 -0.008 0.000 1.902 33 A HA -0.212 4.100 4.320 -0.012 0.000 0.217 33 A C 2.136 179.658 177.584 -0.102 0.000 1.181 33 A CA 1.619 53.633 52.037 -0.038 0.000 0.623 33 A CB -0.461 18.524 19.000 -0.025 0.000 0.818 33 A HN 0.462 nan 8.150 nan 0.000 0.443 34 E N -0.508 119.596 120.200 -0.161 0.000 2.070 34 E HA -0.199 4.143 4.350 -0.012 0.000 0.197 34 E C 0.958 177.268 176.600 -0.484 0.000 1.004 34 E CA 1.365 57.568 56.400 -0.330 0.000 0.805 34 E CB -0.299 29.126 29.700 -0.458 0.000 0.744 34 E HN 0.741 nan 8.360 nan 0.000 0.451 35 H N -0.785 118.135 119.070 -0.250 0.000 2.610 35 H HA 0.186 4.734 4.556 -0.012 0.000 0.302 35 H C 0.982 176.235 175.328 -0.126 0.000 1.063 35 H CA 0.585 56.496 56.048 -0.227 0.000 1.159 35 H CB 0.378 29.901 29.762 -0.399 0.000 1.427 35 H HN 0.352 nan 8.280 nan 0.000 0.553 36 G N 1.481 110.254 108.800 -0.045 0.000 2.179 36 G HA2 -0.267 3.686 3.960 -0.012 0.000 0.257 36 G HA3 -0.267 3.686 3.960 -0.012 0.000 0.257 36 G C 0.195 175.110 174.900 0.026 0.000 1.010 36 G CA -0.174 44.924 45.100 -0.003 0.000 0.736 36 G HN 0.266 nan 8.290 nan 0.000 0.513 37 I N 2.012 122.597 120.570 0.025 0.000 2.452 37 I HA 0.215 4.378 4.170 -0.012 0.000 0.287 37 I C 1.802 177.940 176.117 0.035 0.000 1.079 37 I CA 0.963 62.292 61.300 0.049 0.000 1.387 37 I CB 0.502 38.541 38.000 0.064 0.000 1.404 37 I HN 0.283 nan 8.210 nan 0.000 0.522 38 T N 2.068 116.652 114.554 0.050 0.000 3.022 38 T HA 0.538 4.880 4.350 -0.012 0.000 0.250 38 T C 0.519 175.217 174.700 -0.005 0.000 1.060 38 T CA -0.010 62.108 62.100 0.030 0.000 1.013 38 T CB 0.476 69.371 68.868 0.046 0.000 0.982 38 T HN 0.648 nan 8.240 nan 0.000 0.508 39 A N 0.324 123.125 122.820 -0.031 0.000 2.574 39 A HA 0.704 5.017 4.320 -0.012 0.000 0.297 39 A C -1.565 175.931 177.584 -0.146 0.000 1.062 39 A CA -0.697 51.219 52.037 -0.201 0.000 0.686 39 A CB 1.838 20.592 19.000 -0.411 0.000 1.285 39 A HN 0.208 nan 8.150 nan 0.000 0.403 40 V N 1.601 121.404 119.914 -0.185 0.000 2.531 40 V HA 0.496 4.609 4.120 -0.012 0.000 0.301 40 V C -1.224 174.948 176.094 0.130 0.000 1.034 40 V CA -0.309 62.002 62.300 0.020 0.000 0.865 40 V CB 1.774 33.593 31.823 -0.006 0.000 0.995 40 V HN 0.983 nan 8.190 nan 0.000 0.424 41 W N 8.701 130.093 121.300 0.153 0.000 2.308 41 W HA 0.659 5.311 4.660 -0.014 0.000 0.311 41 W C -0.309 176.430 176.519 0.366 0.000 1.088 41 W CA -1.818 55.709 57.345 0.303 0.000 1.309 41 W CB 0.473 30.183 29.460 0.416 0.000 1.229 41 W HN 0.607 nan 8.180 nan 0.000 0.427 42 I N 6.236 127.106 120.570 0.501 0.000 2.612 42 I HA 0.592 4.755 4.170 -0.012 0.000 0.295 42 I C -1.794 174.405 176.117 0.138 0.000 1.011 42 I CA -2.523 58.953 61.300 0.294 0.000 1.326 42 I CB 0.984 39.127 38.000 0.239 0.000 1.427 42 I HN 0.210 nan 8.210 nan 0.000 0.537 43 P HA 0.239 nan 4.420 nan 0.000 0.273 43 P C -2.623 174.412 177.300 -0.441 0.000 1.250 43 P CA -1.459 60.999 63.100 -1.070 0.000 0.793 43 P CB -0.650 29.816 31.700 -2.057 0.000 1.011 44 P HA -0.035 nan 4.420 nan 0.000 0.260 44 P C 0.372 177.408 177.300 -0.439 0.000 1.185 44 P CA 0.798 63.556 63.100 -0.571 0.000 0.763 44 P CB -0.188 31.075 31.700 -0.729 0.000 0.776 45 A N 3.626 126.232 122.820 -0.357 0.000 2.275 45 A HA 0.094 4.407 4.320 -0.012 0.000 0.212 45 A C 0.184 177.814 177.584 0.077 0.000 1.201 45 A CA 0.356 52.460 52.037 0.111 0.000 0.843 45 A CB -0.773 18.367 19.000 0.233 0.000 0.873 45 A HN 0.571 nan 8.150 nan 0.000 0.492 46 Y N -2.110 118.317 120.300 0.212 0.000 2.432 46 Y HA 0.675 5.217 4.550 -0.013 0.000 0.322 46 Y C 0.380 176.341 175.900 0.101 0.000 1.246 46 Y CA -2.487 55.702 58.100 0.149 0.000 1.268 46 Y CB 0.339 38.819 38.460 0.034 0.000 1.276 46 Y HN -0.122 nan 8.280 nan 0.000 0.499 47 K N 1.273 121.860 120.400 0.311 0.000 2.472 47 K HA 0.286 4.599 4.320 -0.012 0.000 0.280 47 K C 0.200 176.942 176.600 0.236 0.000 1.028 47 K CA 0.648 57.084 56.287 0.249 0.000 1.045 47 K CB -0.097 32.605 32.500 0.337 0.000 0.902 47 K HN 0.958 nan 8.250 nan 0.000 0.478 48 G N 1.138 110.010 108.800 0.120 0.000 2.606 48 G HA2 0.121 4.074 3.960 -0.012 0.000 0.262 48 G HA3 0.121 4.074 3.960 -0.012 0.000 0.262 48 G C 0.619 175.558 174.900 0.065 0.000 1.394 48 G CA 0.028 45.179 45.100 0.086 0.000 1.044 48 G HN 0.669 nan 8.290 nan 0.000 0.553 49 T N -2.706 111.862 114.554 0.024 0.000 3.035 49 T HA 0.170 4.512 4.350 -0.012 0.000 0.268 49 T C 0.995 175.629 174.700 -0.110 0.000 1.109 49 T CA 1.250 63.324 62.100 -0.044 0.000 1.119 49 T CB -0.411 68.466 68.868 0.015 0.000 0.900 49 T HN 1.169 nan 8.240 nan 0.000 0.503 50 S N -1.126 114.519 115.700 -0.092 0.000 2.615 50 S HA 0.371 4.834 4.470 -0.012 0.000 0.269 50 S C 0.537 175.063 174.600 -0.123 0.000 1.161 50 S CA -0.751 57.380 58.200 -0.114 0.000 0.817 50 S CB 1.708 64.847 63.200 -0.102 0.000 1.131 50 S HN 0.110 nan 8.310 nan 0.000 0.467 51 Q N 0.219 119.939 119.800 -0.132 0.000 2.170 51 Q HA -0.079 4.254 4.340 -0.012 0.000 0.203 51 Q C 1.793 177.665 176.000 -0.214 0.000 0.976 51 Q CA 1.711 57.421 55.803 -0.154 0.000 0.858 51 Q CB -0.505 28.152 28.738 -0.134 0.000 0.907 51 Q HN 0.901 nan 8.270 nan 0.000 0.433 52 A N 0.490 123.195 122.820 -0.191 0.000 2.208 52 A HA -0.032 4.281 4.320 -0.012 0.000 0.209 52 A C 0.504 177.926 177.584 -0.270 0.000 1.161 52 A CA 0.044 51.944 52.037 -0.229 0.000 0.782 52 A CB -0.095 18.810 19.000 -0.158 0.000 0.816 52 A HN 0.374 nan 8.150 nan 0.000 0.477 53 D N 0.204 120.469 120.400 -0.225 0.000 2.533 53 D HA 0.016 4.649 4.640 -0.012 0.000 0.236 53 D C 1.137 177.224 176.300 -0.356 0.000 1.137 53 D CA 0.246 54.120 54.000 -0.211 0.000 0.867 53 D CB 1.078 41.807 40.800 -0.119 0.000 1.170 53 D HN 0.031 nan 8.370 nan 0.000 0.474 54 V N 3.560 123.217 119.914 -0.428 0.000 2.913 54 V HA -0.032 4.081 4.120 -0.012 0.000 0.260 54 V C 1.880 177.711 176.094 -0.439 0.000 1.098 54 V CA 1.732 63.696 62.300 -0.560 0.000 1.121 54 V CB -0.390 30.827 31.823 -1.010 0.000 0.714 54 V HN 0.943 nan 8.190 nan 0.000 0.487 55 G N -1.840 106.739 108.800 -0.368 0.000 2.260 55 G HA2 -0.242 3.711 3.960 -0.012 0.000 0.179 55 G HA3 -0.242 3.711 3.960 -0.012 0.000 0.179 55 G C 0.377 175.017 174.900 -0.432 0.000 1.002 55 G CA 0.092 44.944 45.100 -0.414 0.000 0.677 55 G HN 0.424 nan 8.290 nan 0.000 0.486 56 Y N 1.570 121.919 120.300 0.082 0.000 2.490 56 Y HA 0.345 4.888 4.550 -0.012 0.000 0.281 56 Y C 2.515 178.584 175.900 0.282 0.000 1.174 56 Y CA 0.848 59.085 58.100 0.229 0.000 1.295 56 Y CB 0.047 38.704 38.460 0.329 0.000 1.062 56 Y HN 0.264 nan 8.280 nan 0.000 0.522 57 G N 0.521 109.463 108.800 0.236 0.000 2.403 57 G HA2 0.063 4.016 3.960 -0.012 0.000 0.216 57 G HA3 0.063 4.016 3.960 -0.012 0.000 0.216 57 G C 0.817 175.699 174.900 -0.030 0.000 1.154 57 G CA 0.310 45.480 45.100 0.117 0.000 0.784 57 G HN 0.402 nan 8.290 nan 0.000 0.538 58 A N -1.382 121.446 122.820 0.014 0.000 1.936 58 A HA -0.202 4.110 4.320 -0.012 0.000 0.254 58 A C 0.550 178.059 177.584 -0.126 0.000 1.352 58 A CA 1.122 53.109 52.037 -0.083 0.000 0.724 58 A CB -1.980 16.837 19.000 -0.305 0.000 1.196 58 A HN 1.131 nan 8.150 nan 0.000 0.283 59 Y N 1.153 121.406 120.300 -0.078 0.000 2.239 59 Y HA 0.391 4.934 4.550 -0.012 0.000 0.293 59 Y C 0.764 176.674 175.900 0.016 0.000 1.126 59 Y CA 1.285 59.405 58.100 0.034 0.000 1.128 59 Y CB 0.543 39.072 38.460 0.115 0.000 1.066 59 Y HN 0.602 nan 8.280 nan 0.000 0.516 60 D N 0.185 120.436 120.400 -0.250 0.000 2.473 60 D HA 0.201 4.834 4.640 -0.012 0.000 0.253 60 D C 0.164 176.258 176.300 -0.342 0.000 1.233 60 D CA -0.261 53.470 54.000 -0.449 0.000 0.908 60 D CB 1.217 41.808 40.800 -0.348 0.000 1.170 60 D HN 0.165 nan 8.370 nan 0.000 0.558 61 L N 3.103 123.902 121.223 -0.707 0.000 2.265 61 L HA -0.067 4.265 4.340 -0.012 0.000 0.215 61 L C 1.128 177.747 176.870 -0.419 0.000 1.117 61 L CA 1.347 55.584 54.840 -1.006 0.000 0.782 61 L CB -0.897 39.961 42.059 -2.001 0.000 0.914 61 L HN 0.564 nan 8.230 nan 0.000 0.441 62 Y N -2.117 118.047 120.300 -0.226 0.000 2.468 62 Y HA 0.159 4.701 4.550 -0.014 0.000 0.268 62 Y C 0.597 176.690 175.900 0.321 0.000 1.177 62 Y CA -0.622 57.427 58.100 -0.086 0.000 1.265 62 Y CB 0.135 38.376 38.460 -0.365 0.000 1.103 62 Y HN 0.021 nan 8.280 nan 0.000 0.522 63 D N 0.620 121.288 120.400 0.447 0.000 2.458 63 D HA 0.219 4.852 4.640 -0.012 0.000 0.258 63 D C -0.341 176.229 176.300 0.451 0.000 1.134 63 D CA -0.162 54.175 54.000 0.562 0.000 0.915 63 D CB 0.274 41.383 40.800 0.515 0.000 1.028 63 D HN 0.202 nan 8.370 nan 0.000 0.508 64 L N 2.765 124.257 121.223 0.448 0.000 2.939 64 L HA 0.364 4.696 4.340 -0.012 0.000 0.239 64 L C 1.261 178.299 176.870 0.279 0.000 1.325 64 L CA -0.229 54.838 54.840 0.378 0.000 1.170 64 L CB -0.284 41.994 42.059 0.364 0.000 1.538 64 L HN 0.634 nan 8.230 nan 0.000 0.452 65 G N 0.757 109.705 108.800 0.247 0.000 2.303 65 G HA2 -0.256 3.697 3.960 -0.012 0.000 0.260 65 G HA3 -0.256 3.697 3.960 -0.012 0.000 0.260 65 G C 0.366 175.323 174.900 0.095 0.000 1.106 65 G CA 0.440 45.649 45.100 0.182 0.000 0.900 65 G HN 0.609 nan 8.290 nan 0.000 0.495 66 E N -1.488 118.719 120.200 0.010 0.000 2.441 66 E HA 0.386 4.729 4.350 -0.012 0.000 0.212 66 E C 0.040 176.356 176.600 -0.474 0.000 0.840 66 E CA -0.194 56.038 56.400 -0.279 0.000 1.143 66 E CB 0.487 29.900 29.700 -0.478 0.000 1.153 66 E HN 0.360 nan 8.360 nan 0.000 0.539 67 F N 0.258 120.331 119.950 0.204 0.000 2.538 67 F HA 0.315 4.834 4.527 -0.012 0.000 0.325 67 F C 0.246 176.154 175.800 0.180 0.000 1.066 67 F CA -1.034 57.082 58.000 0.194 0.000 0.946 67 F CB 1.172 40.291 39.000 0.199 0.000 1.199 67 F HN -0.021 nan 8.300 nan 0.000 0.473 68 H N 3.514 122.769 119.070 0.308 0.000 3.205 68 H HA 0.251 4.799 4.556 -0.013 0.000 0.262 68 H C -1.053 174.392 175.328 0.194 0.000 1.333 68 H CA 0.398 56.562 56.048 0.194 0.000 1.499 68 H CB 0.011 29.856 29.762 0.140 0.000 1.609 68 H HN 0.663 nan 8.280 nan 0.000 0.498 69 Q N 3.290 123.080 119.800 -0.016 0.000 2.389 69 Q HA 0.199 4.532 4.340 -0.012 0.000 0.277 69 Q C -0.080 175.835 176.000 -0.141 0.000 1.082 69 Q CA -1.228 54.594 55.803 0.032 0.000 0.810 69 Q CB 2.016 30.920 28.738 0.277 0.000 1.374 69 Q HN 0.410 nan 8.270 nan 0.000 0.422 70 K N -0.075 120.201 120.400 -0.206 0.000 3.069 70 K HA -0.226 4.087 4.320 -0.012 0.000 0.267 70 K C 0.499 176.973 176.600 -0.209 0.000 1.082 70 K CA 1.086 57.225 56.287 -0.246 0.000 0.782 70 K CB -2.128 30.209 32.500 -0.272 0.000 1.230 70 K HN 1.223 nan 8.250 nan 0.000 0.488 71 G N -1.211 107.440 108.800 -0.249 0.000 2.155 71 G HA2 -0.338 3.615 3.960 -0.012 0.000 0.257 71 G HA3 -0.338 3.615 3.960 -0.012 0.000 0.257 71 G C 0.134 174.836 174.900 -0.329 0.000 0.983 71 G CA 1.307 46.271 45.100 -0.227 0.000 0.676 71 G HN 0.915 nan 8.290 nan 0.000 0.528 72 T N -2.623 111.643 114.554 -0.480 0.000 2.885 72 T HA 0.530 4.873 4.350 -0.012 0.000 0.322 72 T C 1.038 175.610 174.700 -0.214 0.000 1.387 72 T CA 0.384 62.322 62.100 -0.270 0.000 1.041 72 T CB 1.728 70.517 68.868 -0.131 0.000 1.287 72 T HN 0.457 nan 8.240 nan 0.000 0.491 73 V N 2.763 122.657 119.914 -0.032 0.000 2.403 73 V HA 0.200 4.312 4.120 -0.012 0.000 0.239 73 V C 1.464 177.590 176.094 0.054 0.000 1.041 73 V CA 1.035 63.369 62.300 0.057 0.000 1.051 73 V CB -0.548 31.342 31.823 0.111 0.000 0.704 73 V HN 0.867 nan 8.190 nan 0.000 0.472 74 R N 1.734 122.257 120.500 0.038 0.000 2.679 74 R HA 0.308 4.641 4.340 -0.012 0.000 0.269 74 R C 0.380 176.683 176.300 0.004 0.000 1.076 74 R CA 0.280 56.406 56.100 0.043 0.000 1.160 74 R CB 0.008 30.322 30.300 0.024 0.000 1.054 74 R HN 0.407 nan 8.270 nan 0.000 0.507 75 T N -1.785 112.778 114.554 0.016 0.000 2.833 75 T HA 0.112 4.455 4.350 -0.012 0.000 0.292 75 T C 1.079 175.628 174.700 -0.251 0.000 1.031 75 T CA -0.587 61.472 62.100 -0.068 0.000 0.937 75 T CB 0.733 69.621 68.868 0.033 0.000 1.256 75 T HN 0.775 nan 8.240 nan 0.000 0.551 76 K N -0.656 119.448 120.400 -0.494 0.000 2.147 76 K HA -0.149 4.163 4.320 -0.012 0.000 0.205 76 K C 1.703 177.825 176.600 -0.796 0.000 1.049 76 K CA 1.453 57.314 56.287 -0.711 0.000 0.936 76 K CB -0.380 31.493 32.500 -1.044 0.000 0.722 76 K HN 0.699 nan 8.250 nan 0.000 0.446 77 Y N -0.615 119.390 120.300 -0.492 0.000 2.420 77 Y HA 0.245 4.788 4.550 -0.012 0.000 0.292 77 Y C 1.351 176.787 175.900 -0.773 0.000 1.119 77 Y CA 0.490 58.102 58.100 -0.814 0.000 1.229 77 Y CB 0.438 37.943 38.460 -1.592 0.000 1.026 77 Y HN 0.267 nan 8.280 nan 0.000 0.554 78 G N -0.804 107.823 108.800 -0.288 0.000 2.350 78 G HA2 0.277 4.230 3.960 -0.012 0.000 0.276 78 G HA3 0.277 4.230 3.960 -0.012 0.000 0.276 78 G C -0.899 174.167 174.900 0.277 0.000 1.313 78 G CA -0.543 44.584 45.100 0.044 0.000 0.903 78 G HN 0.134 nan 8.290 nan 0.000 0.490 79 T N -1.625 113.121 114.554 0.319 0.000 2.912 79 T HA 0.556 4.899 4.350 -0.012 0.000 0.280 79 T C 1.343 176.187 174.700 0.240 0.000 0.989 79 T CA 0.374 62.612 62.100 0.231 0.000 0.995 79 T CB 2.104 71.051 68.868 0.132 0.000 1.077 79 T HN 0.810 nan 8.240 nan 0.000 0.531 80 K N 0.488 120.971 120.400 0.137 0.000 2.103 80 K HA -0.063 4.250 4.320 -0.012 0.000 0.207 80 K C 2.294 178.889 176.600 -0.009 0.000 1.048 80 K CA 1.652 57.975 56.287 0.060 0.000 0.930 80 K CB -1.058 31.479 32.500 0.061 0.000 0.716 80 K HN 0.789 nan 8.250 nan 0.000 0.444 81 G N 0.769 109.582 108.800 0.023 0.000 2.418 81 G HA2 -0.250 3.702 3.960 -0.012 0.000 0.217 81 G HA3 -0.250 3.702 3.960 -0.012 0.000 0.217 81 G C 1.106 175.999 174.900 -0.011 0.000 1.158 81 G CA 0.873 45.974 45.100 0.001 0.000 0.771 81 G HN 0.432 nan 8.290 nan 0.000 0.545 82 E N -0.306 119.925 120.200 0.051 0.000 2.110 82 E HA -0.086 4.257 4.350 -0.012 0.000 0.193 82 E C 2.333 178.913 176.600 -0.035 0.000 0.988 82 E CA 0.638 57.088 56.400 0.083 0.000 0.804 82 E CB -0.149 29.688 29.700 0.228 0.000 0.745 82 E HN 0.343 nan 8.360 nan 0.000 0.458 83 L N 1.281 122.356 121.223 -0.247 0.000 2.056 83 L HA -0.198 4.135 4.340 -0.012 0.000 0.207 83 L C 1.957 178.550 176.870 -0.461 0.000 1.078 83 L CA 1.804 56.180 54.840 -0.774 0.000 0.749 83 L CB -0.331 41.063 42.059 -1.108 0.000 0.901 83 L HN 0.053 nan 8.230 nan 0.000 0.433 84 Q N -1.208 118.426 119.800 -0.277 0.000 2.119 84 Q HA -0.131 4.202 4.340 -0.012 0.000 0.201 84 Q C 2.229 178.126 176.000 -0.171 0.000 0.972 84 Q CA 1.602 57.279 55.803 -0.210 0.000 0.847 84 Q CB -0.094 28.561 28.738 -0.139 0.000 0.903 84 Q HN 0.517 nan 8.270 nan 0.000 0.433 85 S N 0.643 116.266 115.700 -0.129 0.000 2.368 85 S HA -0.113 4.350 4.470 -0.012 0.000 0.224 85 S C 2.034 176.563 174.600 -0.119 0.000 1.029 85 S CA 0.922 59.066 58.200 -0.093 0.000 0.988 85 S CB -0.171 63.000 63.200 -0.048 0.000 0.838 85 S HN 0.488 nan 8.310 nan 0.000 0.462 86 A N 1.422 124.153 122.820 -0.149 0.000 1.902 86 A HA -0.028 4.285 4.320 -0.012 0.000 0.217 86 A C 2.031 179.474 177.584 -0.236 0.000 1.181 86 A CA 1.150 53.087 52.037 -0.167 0.000 0.623 86 A CB -0.672 18.230 19.000 -0.162 0.000 0.818 86 A HN 0.491 nan 8.150 nan 0.000 0.443 87 I N -0.730 119.658 120.570 -0.303 0.000 2.315 87 I HA -0.243 3.920 4.170 -0.012 0.000 0.248 87 I C 2.509 178.396 176.117 -0.384 0.000 1.117 87 I CA 1.304 62.362 61.300 -0.404 0.000 1.404 87 I CB -0.235 37.513 38.000 -0.419 0.000 1.071 87 I HN 0.295 nan 8.210 nan 0.000 0.419 88 K N 0.658 120.930 120.400 -0.215 0.000 2.026 88 K HA -0.174 4.139 4.320 -0.012 0.000 0.208 88 K C 2.374 178.923 176.600 -0.085 0.000 1.048 88 K CA 1.982 58.205 56.287 -0.107 0.000 0.929 88 K CB -0.163 32.296 32.500 -0.069 0.000 0.713 88 K HN 0.400 nan 8.250 nan 0.000 0.439 89 S N 1.121 116.760 115.700 -0.102 0.000 2.383 89 S HA -0.095 4.368 4.470 -0.012 0.000 0.227 89 S C 2.088 176.638 174.600 -0.083 0.000 1.026 89 S CA 0.747 58.903 58.200 -0.074 0.000 0.981 89 S CB -0.521 62.638 63.200 -0.069 0.000 0.818 89 S HN 0.180 nan 8.310 nan 0.000 0.472 90 L N 0.739 121.871 121.223 -0.151 0.000 2.017 90 L HA -0.095 4.237 4.340 -0.012 0.000 0.208 90 L C 2.825 179.653 176.870 -0.071 0.000 1.073 90 L CA 1.913 56.662 54.840 -0.153 0.000 0.745 90 L CB -0.785 41.122 42.059 -0.253 0.000 0.894 90 L HN 0.430 nan 8.230 nan 0.000 0.432 91 H N -0.961 118.061 119.070 -0.080 0.000 2.387 91 H HA -0.146 4.403 4.556 -0.012 0.000 0.299 91 H C 2.549 177.843 175.328 -0.057 0.000 1.090 91 H CA 1.168 57.173 56.048 -0.070 0.000 1.332 91 H CB 0.124 29.840 29.762 -0.077 0.000 1.386 91 H HN 0.407 nan 8.280 nan 0.000 0.516 92 S N 0.803 116.541 115.700 0.063 0.000 2.419 92 S HA -0.150 4.312 4.470 -0.012 0.000 0.233 92 S C 1.937 176.541 174.600 0.008 0.000 1.016 92 S CA 1.055 59.268 58.200 0.021 0.000 0.974 92 S CB -0.020 63.180 63.200 0.001 0.000 0.786 92 S HN 0.224 nan 8.310 nan 0.000 0.492 93 R N 1.009 121.512 120.500 0.005 0.000 2.334 93 R HA 0.225 4.558 4.340 -0.012 0.000 0.220 93 R C -0.386 175.915 176.300 0.001 0.000 0.917 93 R CA 0.391 56.489 56.100 -0.004 0.000 1.073 93 R CB -0.271 30.022 30.300 -0.012 0.000 1.056 93 R HN 0.306 nan 8.270 nan 0.000 0.506 94 D N 0.103 120.514 120.400 0.018 0.000 2.775 94 D HA -0.204 4.429 4.640 -0.012 0.000 0.235 94 D C -0.734 175.579 176.300 0.022 0.000 1.120 94 D CA 0.979 54.988 54.000 0.016 0.000 0.708 94 D CB -1.118 39.679 40.800 -0.006 0.000 1.084 94 D HN 0.301 nan 8.370 nan 0.000 0.434 95 I N 0.626 121.219 120.570 0.037 0.000 2.406 95 I HA 0.191 4.354 4.170 -0.012 0.000 0.290 95 I C 0.593 176.738 176.117 0.046 0.000 0.999 95 I CA -0.733 60.572 61.300 0.009 0.000 1.124 95 I CB 1.499 39.481 38.000 -0.031 0.000 1.289 95 I HN -0.218 nan 8.210 nan 0.000 0.441 96 N N 4.472 123.179 118.700 0.011 0.000 2.513 96 N HA 0.441 5.174 4.740 -0.012 0.000 0.274 96 N C -0.839 174.605 175.510 -0.110 0.000 1.189 96 N CA -0.299 52.775 53.050 0.040 0.000 0.975 96 N CB 1.834 40.360 38.487 0.065 0.000 1.157 96 N HN 0.179 nan 8.380 nan 0.000 0.465 97 V N 2.564 122.465 119.914 -0.021 0.000 2.487 97 V HA 0.327 4.440 4.120 -0.012 0.000 0.298 97 V C -1.123 175.063 176.094 0.152 0.000 1.028 97 V CA -0.741 61.520 62.300 -0.066 0.000 0.860 97 V CB 0.719 32.445 31.823 -0.162 0.000 0.991 97 V HN 0.425 nan 8.190 nan 0.000 0.427 98 Y N 2.433 122.793 120.300 0.100 0.000 2.331 98 Y HA 0.724 5.265 4.550 -0.014 0.000 0.338 98 Y C 0.798 176.818 175.900 0.200 0.000 0.992 98 Y CA -1.426 56.741 58.100 0.111 0.000 1.121 98 Y CB 1.760 40.360 38.460 0.234 0.000 1.184 98 Y HN 0.709 nan 8.280 nan 0.000 0.469 99 G N 1.989 110.970 108.800 0.302 0.000 2.400 99 G HA2 0.219 4.171 3.960 -0.012 0.000 0.301 99 G HA3 0.219 4.171 3.960 -0.012 0.000 0.301 99 G C -0.738 174.534 174.900 0.620 0.000 1.154 99 G CA -0.480 44.865 45.100 0.409 0.000 0.852 99 G HN 0.498 nan 8.290 nan 0.000 0.511 100 D N -0.059 120.721 120.400 0.633 0.000 2.304 100 D HA 0.337 4.970 4.640 -0.012 0.000 0.247 100 D C -0.452 176.236 176.300 0.647 0.000 1.089 100 D CA -0.012 54.329 54.000 0.568 0.000 0.910 100 D CB 1.807 42.939 40.800 0.554 0.000 1.199 100 D HN -0.001 nan 8.370 nan 0.000 0.426 101 V N 3.886 124.085 119.914 0.476 0.000 2.349 101 V HA 0.195 4.307 4.120 -0.012 0.000 0.284 101 V C -0.081 176.137 176.094 0.207 0.000 1.014 101 V CA -0.810 61.712 62.300 0.370 0.000 0.826 101 V CB 1.701 33.570 31.823 0.077 0.000 1.009 101 V HN 0.317 nan 8.190 nan 0.000 0.431 102 V N 7.208 127.231 119.914 0.183 0.000 2.294 102 V HA 0.404 4.516 4.120 -0.012 0.000 0.272 102 V C 0.637 176.591 176.094 -0.232 0.000 1.027 102 V CA -0.050 62.296 62.300 0.077 0.000 0.823 102 V CB 0.942 32.886 31.823 0.202 0.000 1.030 102 V HN 0.878 nan 8.190 nan 0.000 0.457 103 I N 1.267 121.734 120.570 -0.171 0.000 4.160 103 I HA 0.302 4.465 4.170 -0.012 0.000 0.325 103 I C 1.358 177.479 176.117 0.007 0.000 1.455 103 I CA -0.102 61.084 61.300 -0.192 0.000 1.142 103 I CB 0.355 38.263 38.000 -0.154 0.000 1.262 103 I HN 0.505 nan 8.210 nan 0.000 0.483 104 N N 1.957 120.686 118.700 0.048 0.000 2.422 104 N HA -0.057 4.676 4.740 -0.012 0.000 0.181 104 N C 0.283 175.904 175.510 0.185 0.000 1.080 104 N CA 0.827 53.999 53.050 0.204 0.000 0.893 104 N CB -0.140 38.509 38.487 0.271 0.000 0.973 104 N HN 0.788 nan 8.380 nan 0.000 0.456 105 H N -2.934 116.150 119.070 0.024 0.000 2.948 105 H HA 0.632 5.180 4.556 -0.012 0.000 0.315 105 H C -1.561 173.645 175.328 -0.203 0.000 1.360 105 H CA -1.058 54.980 56.048 -0.017 0.000 1.125 105 H CB 0.973 30.782 29.762 0.079 0.000 1.844 105 H HN -0.194 nan 8.280 nan 0.000 0.529 106 K N 0.196 120.434 120.400 -0.269 0.000 2.422 106 K HA 0.621 4.933 4.320 -0.012 0.000 0.251 106 K C -1.005 175.529 176.600 -0.110 0.000 0.933 106 K CA -0.741 55.255 56.287 -0.485 0.000 0.798 106 K CB 2.681 34.614 32.500 -0.946 0.000 1.238 106 K HN 0.891 nan 8.250 nan 0.000 0.428 107 G N -0.920 107.804 108.800 -0.126 0.000 2.533 107 G HA2 0.545 4.497 3.960 -0.012 0.000 0.304 107 G HA3 0.545 4.497 3.960 -0.012 0.000 0.304 107 G C 0.118 175.181 174.900 0.270 0.000 1.263 107 G CA -0.386 44.627 45.100 -0.146 0.000 0.964 107 G HN 0.719 nan 8.290 nan 0.000 0.479 108 G N -0.937 107.964 108.800 0.167 0.000 2.256 108 G HA2 0.222 4.175 3.960 -0.012 0.000 0.272 108 G HA3 0.222 4.175 3.960 -0.012 0.000 0.272 108 G C 0.698 175.545 174.900 -0.090 0.000 1.076 108 G CA 0.421 45.529 45.100 0.013 0.000 0.882 108 G HN 2.026 nan 8.290 nan 0.000 0.497 109 A N -0.376 122.226 122.820 -0.364 0.000 2.583 109 A HA 0.386 4.699 4.320 -0.012 0.000 0.231 109 A C 1.421 178.807 177.584 -0.329 0.000 1.065 109 A CA 1.005 52.456 52.037 -0.978 0.000 0.760 109 A CB 0.323 18.971 19.000 -0.586 0.000 1.001 109 A HN 0.383 nan 8.150 nan 0.000 0.509 110 D N 0.250 120.390 120.400 -0.432 0.000 2.224 110 D HA 0.248 4.880 4.640 -0.012 0.000 0.205 110 D C 0.710 177.015 176.300 0.007 0.000 0.965 110 D CA 1.870 55.719 54.000 -0.251 0.000 0.852 110 D CB 0.100 40.523 40.800 -0.627 0.000 0.947 110 D HN 0.778 nan 8.370 nan 0.000 0.494 111 A N -0.133 122.699 122.820 0.019 0.000 2.601 111 A HA 0.485 4.797 4.320 -0.012 0.000 0.291 111 A C -0.205 177.250 177.584 -0.215 0.000 1.075 111 A CA -0.640 51.393 52.037 -0.007 0.000 0.671 111 A CB 1.028 20.073 19.000 0.074 0.000 1.277 111 A HN 0.018 nan 8.150 nan 0.000 0.417 112 T N -1.019 113.199 114.554 -0.560 0.000 2.847 112 T HA 0.749 5.092 4.350 -0.012 0.000 0.279 112 T C -0.266 174.286 174.700 -0.248 0.000 0.984 112 T CA -0.382 61.353 62.100 -0.608 0.000 0.988 112 T CB 1.077 69.439 68.868 -0.842 0.000 1.040 112 T HN 0.627 nan 8.240 nan 0.000 0.528 113 E N 0.187 120.255 120.200 -0.220 0.000 2.331 113 E HA 0.281 4.624 4.350 -0.012 0.000 0.275 113 E C -1.505 174.925 176.600 -0.283 0.000 0.895 113 E CA -0.980 55.328 56.400 -0.155 0.000 0.753 113 E CB 1.620 31.323 29.700 0.006 0.000 1.216 113 E HN 0.614 nan 8.360 nan 0.000 0.434 114 D N 2.082 122.312 120.400 -0.284 0.000 2.343 114 D HA 0.198 4.830 4.640 -0.012 0.000 0.255 114 D C -0.571 175.408 176.300 -0.535 0.000 1.187 114 D CA 0.161 53.955 54.000 -0.342 0.000 0.875 114 D CB 1.347 41.994 40.800 -0.255 0.000 1.136 114 D HN 0.148 nan 8.370 nan 0.000 0.469 115 V N 1.079 120.622 119.914 -0.617 0.000 2.925 115 V HA 0.508 4.621 4.120 -0.012 0.000 0.311 115 V C -0.404 175.310 176.094 -0.633 0.000 1.104 115 V CA -0.671 61.086 62.300 -0.905 0.000 0.954 115 V CB 2.331 33.345 31.823 -1.348 0.000 1.022 115 V HN 0.442 nan 8.190 nan 0.000 0.427 116 T N 4.709 118.908 114.554 -0.592 0.000 2.794 116 T HA 0.755 5.097 4.350 -0.012 0.000 0.296 116 T C -0.075 174.498 174.700 -0.211 0.000 0.949 116 T CA 0.583 62.477 62.100 -0.343 0.000 1.101 116 T CB 0.094 68.816 68.868 -0.243 0.000 0.905 116 T HN 1.736 nan 8.240 nan 0.000 0.516 117 A N 4.117 126.810 122.820 -0.211 0.000 2.527 117 A HA 0.841 5.154 4.320 -0.012 0.000 0.293 117 A C -1.110 176.438 177.584 -0.060 0.000 1.117 117 A CA -0.665 51.346 52.037 -0.044 0.000 0.723 117 A CB 1.957 20.980 19.000 0.039 0.000 1.313 117 A HN 0.721 nan 8.150 nan 0.000 0.411 118 V N 0.327 120.303 119.914 0.104 0.000 2.823 118 V HA 0.458 4.570 4.120 -0.012 0.000 0.312 118 V C -0.576 175.632 176.094 0.189 0.000 1.072 118 V CA -0.506 61.881 62.300 0.146 0.000 0.937 118 V CB 1.978 33.867 31.823 0.111 0.000 1.013 118 V HN 0.999 nan 8.190 nan 0.000 0.430 119 E N 2.569 122.879 120.200 0.183 0.000 2.231 119 E HA 0.573 4.916 4.350 -0.012 0.000 0.277 119 E C -0.895 175.712 176.600 0.010 0.000 0.999 119 E CA -0.447 55.990 56.400 0.062 0.000 0.827 119 E CB 2.072 31.801 29.700 0.049 0.000 1.101 119 E HN 0.596 nan 8.360 nan 0.000 0.393 120 V N -0.692 119.196 119.914 -0.044 0.000 2.919 120 V HA 0.393 4.505 4.120 -0.012 0.000 0.316 120 V C -0.108 175.959 176.094 -0.044 0.000 1.077 120 V CA -1.181 61.102 62.300 -0.029 0.000 0.977 120 V CB 1.869 33.679 31.823 -0.022 0.000 1.039 120 V HN 0.538 nan 8.190 nan 0.000 0.441 121 D N 3.706 124.091 120.400 -0.025 0.000 2.450 121 D HA 0.229 4.862 4.640 -0.012 0.000 0.247 121 D C -1.361 174.921 176.300 -0.029 0.000 1.162 121 D CA -1.672 52.313 54.000 -0.024 0.000 0.879 121 D CB 1.844 42.638 40.800 -0.010 0.000 1.163 121 D HN 0.449 nan 8.370 nan 0.000 0.472 122 P HA -0.131 nan 4.420 nan 0.000 0.218 122 P C 0.798 178.090 177.300 -0.015 0.000 1.149 122 P CA 1.106 64.189 63.100 -0.030 0.000 0.817 122 P CB 0.200 31.883 31.700 -0.029 0.000 0.785 123 A N -0.051 122.765 122.820 -0.008 0.000 1.840 123 A HA -0.095 4.218 4.320 -0.012 0.000 0.214 123 A C 1.388 178.976 177.584 0.006 0.000 1.198 123 A CA 1.367 53.406 52.037 0.003 0.000 0.608 123 A CB -1.058 17.945 19.000 0.004 0.000 0.839 123 A HN 0.082 nan 8.150 nan 0.000 0.443 124 D N -0.641 119.761 120.400 0.003 0.000 2.485 124 D HA 0.311 4.943 4.640 -0.012 0.000 0.229 124 D C 0.557 176.857 176.300 0.000 0.000 1.101 124 D CA -0.355 53.650 54.000 0.007 0.000 0.906 124 D CB 0.237 41.044 40.800 0.010 0.000 1.019 124 D HN 0.198 nan 8.370 nan 0.000 0.516 125 R N 1.966 122.463 120.500 -0.005 0.000 2.395 125 R HA -0.032 4.301 4.340 -0.012 0.000 0.203 125 R C 0.639 176.935 176.300 -0.006 0.000 1.076 125 R CA 0.530 56.620 56.100 -0.016 0.000 1.059 125 R CB -0.309 29.970 30.300 -0.035 0.000 0.860 125 R HN 0.487 nan 8.270 nan 0.000 0.476 126 N N -0.435 118.269 118.700 0.006 0.000 2.517 126 N HA 0.057 4.790 4.740 -0.012 0.000 0.285 126 N C -0.598 174.922 175.510 0.017 0.000 1.528 126 N CA -0.412 52.647 53.050 0.015 0.000 0.892 126 N CB 0.717 39.216 38.487 0.021 0.000 1.356 126 N HN -0.084 nan 8.380 nan 0.000 0.495 127 R N 1.649 122.157 120.500 0.012 0.000 2.358 127 R HA 0.282 4.615 4.340 -0.012 0.000 0.309 127 R C -1.007 175.301 176.300 0.013 0.000 1.026 127 R CA -0.398 55.710 56.100 0.013 0.000 0.909 127 R CB 1.506 31.811 30.300 0.009 0.000 1.153 127 R HN -0.030 nan 8.270 nan 0.000 0.515 128 V N 6.932 126.859 119.914 0.021 0.000 2.572 128 V HA 0.060 4.172 4.120 -0.012 0.000 0.291 128 V C 1.271 177.378 176.094 0.023 0.000 1.039 128 V CA 0.309 62.626 62.300 0.028 0.000 1.055 128 V CB 0.972 32.819 31.823 0.040 0.000 0.969 128 V HN 0.764 nan 8.190 nan 0.000 0.482 129 I N 1.863 122.446 120.570 0.022 0.000 3.966 129 I HA 0.503 4.665 4.170 -0.012 0.000 0.324 129 I C 0.307 176.437 176.117 0.022 0.000 1.517 129 I CA -0.094 61.215 61.300 0.014 0.000 1.117 129 I CB 0.635 38.635 38.000 -0.001 0.000 1.190 129 I HN 0.573 nan 8.210 nan 0.000 0.466 130 S N -0.154 115.575 115.700 0.047 0.000 2.550 130 S HA 0.790 5.252 4.470 -0.012 0.000 0.270 130 S C -0.169 174.488 174.600 0.095 0.000 1.145 130 S CA -0.205 58.035 58.200 0.068 0.000 0.852 130 S CB 1.453 64.721 63.200 0.112 0.000 1.119 130 S HN 0.300 nan 8.310 nan 0.000 0.465 131 G N 0.361 109.217 108.800 0.092 0.000 2.528 131 G HA2 0.503 4.455 3.960 -0.012 0.000 0.289 131 G HA3 0.503 4.455 3.960 -0.012 0.000 0.289 131 G C -0.561 174.443 174.900 0.173 0.000 1.192 131 G CA -0.739 44.419 45.100 0.096 0.000 0.921 131 G HN 0.850 nan 8.290 nan 0.000 0.512 132 E N -0.092 120.181 120.200 0.121 0.000 2.413 132 E HA 0.283 4.626 4.350 -0.012 0.000 0.263 132 E C -0.310 176.387 176.600 0.161 0.000 1.015 132 E CA 0.733 57.194 56.400 0.102 0.000 0.916 132 E CB 0.414 30.138 29.700 0.039 0.000 0.947 132 E HN 0.726 nan 8.360 nan 0.000 0.440 133 H N -0.429 118.631 119.070 -0.016 0.000 3.068 133 H HA 0.290 4.839 4.556 -0.012 0.000 0.342 133 H C -1.378 173.892 175.328 -0.096 0.000 1.284 133 H CA -1.069 54.951 56.048 -0.048 0.000 1.181 133 H CB 0.250 29.994 29.762 -0.030 0.000 1.898 133 H HN 0.188 nan 8.280 nan 0.000 0.540 134 L N 2.996 124.161 121.223 -0.097 0.000 2.426 134 L HA 0.395 4.727 4.340 -0.012 0.000 0.271 134 L C 0.496 177.228 176.870 -0.231 0.000 1.169 134 L CA -0.099 54.619 54.840 -0.204 0.000 0.836 134 L CB 0.129 42.097 42.059 -0.151 0.000 1.112 134 L HN 0.836 nan 8.230 nan 0.000 0.465 135 I N 0.000 120.366 120.570 -0.341 0.000 3.095 135 I HA 0.495 4.657 4.170 -0.012 0.000 0.310 135 I C -0.827 175.083 176.117 -0.345 0.000 1.196 135 I CA -1.137 59.946 61.300 -0.362 0.000 0.985 135 I CB 2.603 40.263 38.000 -0.566 0.000 1.250 135 I HN 0.383 nan 8.210 nan 0.000 0.446 136 K N 2.692 122.902 120.400 -0.317 0.000 2.293 136 K HA 0.757 5.070 4.320 -0.012 0.000 0.267 136 K C -0.898 175.515 176.600 -0.312 0.000 1.010 136 K CA -0.613 55.484 56.287 -0.317 0.000 0.875 136 K CB 1.944 34.270 32.500 -0.291 0.000 1.106 136 K HN 0.780 nan 8.250 nan 0.000 0.450 137 A N 2.846 125.492 122.820 -0.290 0.000 2.350 137 A HA 0.397 4.710 4.320 -0.012 0.000 0.324 137 A C -1.309 176.181 177.584 -0.157 0.000 1.118 137 A CA -0.755 51.214 52.037 -0.113 0.000 0.783 137 A CB 0.367 19.389 19.000 0.037 0.000 1.236 137 A HN 0.799 nan 8.150 nan 0.000 0.457 138 W N 2.394 123.770 121.300 0.127 0.000 2.110 138 W HA 0.309 4.962 4.660 -0.013 0.000 0.450 138 W C 0.974 177.518 176.519 0.042 0.000 0.893 138 W CA 0.666 58.041 57.345 0.049 0.000 1.688 138 W CB 0.343 29.828 29.460 0.042 0.000 1.779 138 W HN 0.811 nan 8.180 nan 0.000 0.300 139 T N -3.750 110.919 114.554 0.193 0.000 3.004 139 T HA 0.044 4.387 4.350 -0.012 0.000 0.266 139 T C 0.218 175.225 174.700 0.512 0.000 0.986 139 T CA -0.130 62.204 62.100 0.390 0.000 0.902 139 T CB -0.302 68.856 68.868 0.484 0.000 1.118 139 T HN 0.352 nan 8.240 nan 0.000 0.522 140 H N 0.325 119.446 119.070 0.084 0.000 2.705 140 H HA 0.466 5.014 4.556 -0.012 0.000 0.291 140 H C -1.402 173.837 175.328 -0.148 0.000 1.085 140 H CA -1.007 55.059 56.048 0.030 0.000 1.357 140 H CB 0.063 29.846 29.762 0.036 0.000 1.419 140 H HN 0.127 nan 8.280 nan 0.000 0.462 141 F N 4.409 124.316 119.950 -0.072 0.000 2.402 141 F HA 0.155 4.675 4.527 -0.012 0.000 0.355 141 F C 0.489 175.768 175.800 -0.869 0.000 1.123 141 F CA -0.619 57.072 58.000 -0.514 0.000 1.021 141 F CB 1.155 39.913 39.000 -0.403 0.000 1.160 141 F HN 0.709 nan 8.300 nan 0.000 0.451 142 H N 0.143 118.700 119.070 -0.854 0.000 3.233 142 H HA 0.338 4.887 4.556 -0.012 0.000 0.263 142 H C -0.259 174.825 175.328 -0.406 0.000 1.168 142 H CA -1.144 54.540 56.048 -0.607 0.000 1.159 142 H CB -0.375 29.205 29.762 -0.304 0.000 1.593 142 H HN 0.276 nan 8.280 nan 0.000 0.580 143 F N 1.318 121.229 119.950 -0.065 0.000 2.688 143 F HA -0.148 4.373 4.527 -0.011 0.000 0.276 143 F C -1.609 174.239 175.800 0.079 0.000 1.034 143 F CA 0.004 58.027 58.000 0.038 0.000 0.991 143 F CB -1.326 37.660 39.000 -0.022 0.000 1.119 143 F HN 0.284 nan 8.300 nan 0.000 0.837 144 P HA -0.152 nan 4.420 nan 0.000 0.219 144 P C 1.679 179.079 177.300 0.167 0.000 1.146 144 P CA 2.088 65.317 63.100 0.215 0.000 0.808 144 P CB 0.108 31.931 31.700 0.204 0.000 0.779 145 G N -0.438 108.475 108.800 0.190 0.000 2.494 145 G HA2 -0.121 3.832 3.960 -0.012 0.000 0.216 145 G HA3 -0.121 3.832 3.960 -0.012 0.000 0.216 145 G C 1.867 176.786 174.900 0.031 0.000 1.140 145 G CA 0.108 45.321 45.100 0.188 0.000 0.801 145 G HN 0.243 nan 8.290 nan 0.000 0.536 146 R N -0.443 119.962 120.500 -0.159 0.000 2.105 146 R HA 0.337 4.669 4.340 -0.012 0.000 0.214 146 R C 1.692 177.736 176.300 -0.427 0.000 1.091 146 R CA 1.178 56.823 56.100 -0.758 0.000 1.007 146 R CB -0.069 29.768 30.300 -0.772 0.000 0.912 146 R HN 0.372 nan 8.270 nan 0.000 0.450 147 G N -0.178 108.548 108.800 -0.122 0.000 2.514 147 G HA2 -0.295 3.658 3.960 -0.012 0.000 0.265 147 G HA3 -0.295 3.658 3.960 -0.012 0.000 0.265 147 G C 0.282 175.140 174.900 -0.071 0.000 1.150 147 G CA 0.167 45.237 45.100 -0.050 0.000 0.959 147 G HN 0.324 nan 8.290 nan 0.000 0.556 148 S N 1.096 116.735 115.700 -0.101 0.000 2.557 148 S HA 0.355 4.818 4.470 -0.012 0.000 0.223 148 S C 0.829 175.306 174.600 -0.205 0.000 0.969 148 S CA 0.889 59.023 58.200 -0.111 0.000 0.927 148 S CB 0.305 63.470 63.200 -0.059 0.000 0.806 148 S HN 0.858 nan 8.310 nan 0.000 0.489 149 T N 2.610 116.983 114.554 -0.301 0.000 2.871 149 T HA 0.048 4.390 4.350 -0.012 0.000 0.296 149 T C 0.333 174.740 174.700 -0.488 0.000 0.998 149 T CA 0.441 62.279 62.100 -0.436 0.000 1.162 149 T CB -0.046 68.505 68.868 -0.528 0.000 0.947 149 T HN 0.409 nan 8.240 nan 0.000 0.536 150 Y N 0.129 120.338 120.300 -0.151 0.000 3.299 150 Y HA -0.275 4.267 4.550 -0.013 0.000 0.448 150 Y C 0.995 176.516 175.900 -0.632 0.000 1.224 150 Y CA 1.273 59.174 58.100 -0.332 0.000 2.431 150 Y CB -1.762 36.403 38.460 -0.493 0.000 0.866 150 Y HN 0.751 nan 8.280 nan 0.000 0.499 151 S N 0.042 115.419 115.700 -0.538 0.000 2.548 151 S HA 0.516 4.979 4.470 -0.012 0.000 0.278 151 S C -0.365 174.081 174.600 -0.257 0.000 1.150 151 S CA -0.116 57.765 58.200 -0.530 0.000 0.907 151 S CB 1.229 63.752 63.200 -1.128 0.000 1.108 151 S HN 0.279 nan 8.310 nan 0.000 0.459 152 D N 2.606 122.952 120.400 -0.090 0.000 2.363 152 D HA 0.135 4.768 4.640 -0.012 0.000 0.214 152 D C 0.181 176.525 176.300 0.074 0.000 1.093 152 D CA -0.295 53.704 54.000 -0.002 0.000 0.837 152 D CB -0.264 40.534 40.800 -0.004 0.000 0.948 152 D HN 0.346 nan 8.370 nan 0.000 0.507 153 F N 2.271 122.178 119.950 -0.071 0.000 2.543 153 F HA 0.227 4.746 4.527 -0.012 0.000 0.375 153 F C 0.214 176.034 175.800 0.033 0.000 1.075 153 F CA -0.066 57.874 58.000 -0.100 0.000 1.225 153 F CB 0.500 39.377 39.000 -0.205 0.000 1.099 153 F HN -0.335 nan 8.300 nan 0.000 0.561 154 K N 5.852 126.022 120.400 -0.383 0.000 2.259 154 K HA 0.244 4.556 4.320 -0.012 0.000 0.252 154 K C -1.444 174.861 176.600 -0.492 0.000 0.936 154 K CA -0.533 55.677 56.287 -0.129 0.000 0.810 154 K CB 1.394 33.882 32.500 -0.019 0.000 1.143 154 K HN 0.589 nan 8.250 nan 0.000 0.427 155 W N 1.045 122.257 121.300 -0.147 0.000 2.438 155 W HA 0.345 4.997 4.660 -0.013 0.000 0.324 155 W C 0.339 176.746 176.519 -0.187 0.000 1.119 155 W CA 0.049 57.377 57.345 -0.029 0.000 1.221 155 W CB 0.735 30.291 29.460 0.160 0.000 1.253 155 W HN 0.583 nan 8.180 nan 0.000 0.555 156 H N 1.031 120.206 119.070 0.175 0.000 2.946 156 H HA 0.100 4.649 4.556 -0.012 0.000 0.365 156 H C 0.898 175.977 175.328 -0.416 0.000 1.197 156 H CA -0.973 54.873 56.048 -0.337 0.000 1.131 156 H CB 1.110 30.206 29.762 -1.110 0.000 1.849 156 H HN 0.621 nan 8.280 nan 0.000 0.555 157 W N 1.235 122.496 121.300 -0.065 0.000 2.308 157 W HA -0.301 4.352 4.660 -0.012 0.000 0.301 157 W C 0.677 177.247 176.519 0.085 0.000 1.220 157 W CA 1.588 58.974 57.345 0.068 0.000 1.240 157 W CB -1.256 28.026 29.460 -0.296 0.000 1.142 157 W HN 0.767 nan 8.180 nan 0.000 0.521 158 Y N -0.256 119.337 120.300 -1.177 0.000 2.574 158 Y HA 0.002 4.544 4.550 -0.012 0.000 0.294 158 Y C 2.161 177.746 175.900 -0.526 0.000 1.142 158 Y CA 1.357 58.841 58.100 -1.026 0.000 1.314 158 Y CB -1.872 35.726 38.460 -1.436 0.000 0.991 158 Y HN 0.003 nan 8.280 nan 0.000 0.555 159 H N -0.450 118.301 119.070 -0.531 0.000 2.551 159 H HA 0.174 4.723 4.556 -0.012 0.000 0.266 159 H C -0.584 174.439 175.328 -0.508 0.000 0.977 159 H CA -0.006 55.660 56.048 -0.636 0.000 1.163 159 H CB -0.160 29.109 29.762 -0.822 0.000 1.381 159 H HN 0.297 nan 8.280 nan 0.000 0.581 160 F N -0.268 119.854 119.950 0.287 0.000 2.556 160 F HA 0.222 4.742 4.527 -0.012 0.000 0.327 160 F C 1.295 177.255 175.800 0.267 0.000 1.059 160 F CA -1.096 57.082 58.000 0.297 0.000 0.953 160 F CB 1.249 40.513 39.000 0.439 0.000 1.227 160 F HN -0.254 nan 8.300 nan 0.000 0.478 161 D N -0.026 120.540 120.400 0.277 0.000 2.240 161 D HA 0.304 4.936 4.640 -0.012 0.000 0.206 161 D C 0.891 176.997 176.300 -0.323 0.000 0.963 161 D CA 1.129 55.169 54.000 0.066 0.000 0.863 161 D CB 0.536 41.368 40.800 0.053 0.000 0.973 161 D HN 0.689 nan 8.370 nan 0.000 0.501 162 G N -1.790 106.659 108.800 -0.586 0.000 2.325 162 G HA2 0.408 4.361 3.960 -0.012 0.000 0.295 162 G HA3 0.408 4.361 3.960 -0.012 0.000 0.295 162 G C -1.287 173.319 174.900 -0.491 0.000 1.274 162 G CA -0.020 44.407 45.100 -1.121 0.000 0.857 162 G HN 0.041 nan 8.290 nan 0.000 0.499 163 T N -1.619 112.827 114.554 -0.179 0.000 2.749 163 T HA 0.530 4.872 4.350 -0.012 0.000 0.310 163 T C -1.461 173.388 174.700 0.248 0.000 1.496 163 T CA -0.135 62.043 62.100 0.131 0.000 1.006 163 T CB 1.796 70.857 68.868 0.320 0.000 1.457 163 T HN 0.302 nan 8.240 nan 0.000 0.497 164 D N 1.250 121.803 120.400 0.254 0.000 2.501 164 D HA 0.273 4.905 4.640 -0.012 0.000 0.226 164 D C -0.948 175.608 176.300 0.426 0.000 1.198 164 D CA 0.120 54.253 54.000 0.222 0.000 0.830 164 D CB 0.318 41.158 40.800 0.066 0.000 1.014 164 D HN 0.296 nan 8.370 nan 0.000 0.496 165 W N 1.581 123.070 121.300 0.314 0.000 3.211 165 W HA 0.229 4.882 4.660 -0.012 0.000 0.335 165 W C -1.798 174.857 176.519 0.226 0.000 1.113 165 W CA -0.670 56.838 57.345 0.271 0.000 1.235 165 W CB 1.782 31.344 29.460 0.170 0.000 1.365 165 W HN -0.253 nan 8.180 nan 0.000 0.476 166 D N 3.849 123.984 120.400 -0.442 0.000 2.412 166 D HA 0.087 4.720 4.640 -0.012 0.000 0.224 166 D C 0.788 176.653 176.300 -0.724 0.000 1.093 166 D CA 0.116 53.793 54.000 -0.538 0.000 0.850 166 D CB 1.568 42.080 40.800 -0.481 0.000 1.046 166 D HN 0.454 nan 8.370 nan 0.000 0.507 167 E N 2.148 122.144 120.200 -0.341 0.000 2.204 167 E HA -0.161 4.182 4.350 -0.012 0.000 0.194 167 E C 1.613 178.153 176.600 -0.100 0.000 0.989 167 E CA 1.514 57.889 56.400 -0.041 0.000 0.824 167 E CB 0.091 29.871 29.700 0.134 0.000 0.756 167 E HN 0.452 nan 8.360 nan 0.000 0.477 168 S N -0.287 115.305 115.700 -0.180 0.000 2.355 168 S HA -0.081 4.382 4.470 -0.012 0.000 0.222 168 S C 1.784 176.308 174.600 -0.127 0.000 1.031 168 S CA 0.637 58.756 58.200 -0.134 0.000 0.993 168 S CB -0.167 62.945 63.200 -0.146 0.000 0.859 168 S HN 0.127 nan 8.310 nan 0.000 0.453 169 R N 0.783 121.170 120.500 -0.189 0.000 2.334 169 R HA 0.275 4.608 4.340 -0.012 0.000 0.216 169 R C -0.118 176.039 176.300 -0.238 0.000 0.905 169 R CA -0.008 55.989 56.100 -0.171 0.000 1.064 169 R CB -0.362 29.849 30.300 -0.148 0.000 1.046 169 R HN 0.307 nan 8.270 nan 0.000 0.508 170 K N 0.773 120.949 120.400 -0.374 0.000 3.257 170 K HA -0.193 4.119 4.320 -0.012 0.000 0.270 170 K C -0.597 175.531 176.600 -0.785 0.000 0.984 170 K CA 0.460 56.434 56.287 -0.521 0.000 0.739 170 K CB -1.497 31.004 32.500 0.000 0.000 1.351 170 K HN 0.059 nan 8.250 nan 0.000 0.463 171 L N 0.775 121.413 121.223 -0.974 0.000 2.346 171 L HA 0.421 4.754 4.340 -0.012 0.000 0.274 171 L C -0.092 176.542 176.870 -0.392 0.000 1.007 171 L CA -0.675 53.866 54.840 -0.499 0.000 0.818 171 L CB 1.787 43.730 42.059 -0.194 0.000 1.284 171 L HN 0.213 nan 8.230 nan 0.000 0.424 172 N N 4.078 122.749 118.700 -0.050 0.000 2.501 172 N HA 0.572 5.305 4.740 -0.012 0.000 0.245 172 N C -1.113 174.384 175.510 -0.021 0.000 0.974 172 N CA -0.353 52.774 53.050 0.127 0.000 0.941 172 N CB 0.587 39.185 38.487 0.185 0.000 1.122 172 N HN 0.381 nan 8.380 nan 0.000 0.507 173 R N 2.655 123.067 120.500 -0.147 0.000 2.781 173 R HA 0.446 4.778 4.340 -0.012 0.000 0.269 173 R C -0.729 175.195 176.300 -0.625 0.000 1.025 173 R CA -0.703 55.144 56.100 -0.422 0.000 0.914 173 R CB 0.814 30.761 30.300 -0.589 0.000 1.236 173 R HN 0.504 nan 8.270 nan 0.000 0.465 174 I N 2.637 122.903 120.570 -0.508 0.000 2.291 174 I HA 0.251 4.414 4.170 -0.012 0.000 0.292 174 I C -0.588 175.291 176.117 -0.397 0.000 1.064 174 I CA -0.342 60.752 61.300 -0.343 0.000 1.269 174 I CB 0.085 37.983 38.000 -0.170 0.000 1.418 174 I HN 0.240 nan 8.210 nan 0.000 0.485 175 Y N 5.840 126.139 120.300 -0.001 0.000 2.323 175 Y HA 0.482 5.024 4.550 -0.012 0.000 0.331 175 Y C 0.245 176.085 175.900 -0.101 0.000 1.092 175 Y CA -0.851 57.245 58.100 -0.006 0.000 1.150 175 Y CB 0.961 39.456 38.460 0.058 0.000 1.200 175 Y HN 0.303 nan 8.280 nan 0.000 0.472 176 K N 3.495 123.963 120.400 0.113 0.000 2.413 176 K HA 0.341 4.654 4.320 -0.012 0.000 0.257 176 K C -1.248 175.463 176.600 0.185 0.000 0.946 176 K CA -0.797 55.499 56.287 0.016 0.000 0.823 176 K CB 1.129 33.654 32.500 0.043 0.000 1.109 176 K HN 0.391 nan 8.250 nan 0.000 0.427 177 F N 2.079 122.139 119.950 0.184 0.000 2.529 177 F HA 0.118 4.637 4.527 -0.013 0.000 0.365 177 F C 1.360 177.272 175.800 0.187 0.000 1.102 177 F CA -0.066 58.048 58.000 0.190 0.000 1.271 177 F CB 0.236 39.461 39.000 0.375 0.000 1.120 177 F HN 0.177 nan 8.300 nan 0.000 0.579 178 Q N 0.553 120.542 119.800 0.314 0.000 2.252 178 Q HA 0.512 4.844 4.340 -0.012 0.000 0.256 178 Q C 0.831 176.973 176.000 0.237 0.000 1.020 178 Q CA -0.227 55.703 55.803 0.212 0.000 0.913 178 Q CB 1.617 30.416 28.738 0.103 0.000 1.286 178 Q HN 0.885 nan 8.270 nan 0.000 0.480 179 G N 1.207 110.124 108.800 0.196 0.000 2.198 179 G HA2 -0.230 3.723 3.960 -0.012 0.000 0.257 179 G HA3 -0.230 3.723 3.960 -0.012 0.000 0.257 179 G C -0.220 174.878 174.900 0.329 0.000 1.042 179 G CA 0.179 45.407 45.100 0.215 0.000 0.791 179 G HN 0.292 nan 8.290 nan 0.000 0.502 180 K N 0.177 120.743 120.400 0.278 0.000 2.130 180 K HA 0.712 5.024 4.320 -0.012 0.000 0.268 180 K C 1.125 177.770 176.600 0.075 0.000 0.983 180 K CA -0.116 56.291 56.287 0.200 0.000 0.893 180 K CB 1.739 34.381 32.500 0.237 0.000 1.066 180 K HN 0.661 nan 8.250 nan 0.000 0.450 194 D N 0.392 120.695 120.400 -0.160 0.000 2.218 194 D HA -0.176 4.457 4.640 -0.012 0.000 0.204 194 D C 1.950 177.956 176.300 -0.491 0.000 0.976 194 D CA 1.861 55.684 54.000 -0.294 0.000 0.853 194 D CB -0.255 40.463 40.800 -0.137 0.000 0.939 194 D HN 0.638 nan 8.370 nan 0.000 0.481 195 Y N 0.284 120.203 120.300 -0.636 0.000 2.384 195 Y HA -0.051 4.492 4.550 -0.012 0.000 0.289 195 Y C 1.954 177.388 175.900 -0.778 0.000 1.152 195 Y CA 0.512 57.819 58.100 -1.321 0.000 1.258 195 Y CB -0.977 36.954 38.460 -0.881 0.000 0.979 195 Y HN -0.075 nan 8.280 nan 0.000 0.549 196 L N -0.051 120.462 121.223 -1.183 0.000 2.265 196 L HA -0.159 4.173 4.340 -0.012 0.000 0.215 196 L C 2.011 178.748 176.870 -0.223 0.000 1.117 196 L CA 1.394 55.819 54.840 -0.692 0.000 0.782 196 L CB -0.423 41.290 42.059 -0.577 0.000 0.914 196 L HN 0.395 nan 8.230 nan 0.000 0.441 197 M N -1.950 117.492 119.600 -0.263 0.000 2.561 197 M HA 0.040 4.512 4.480 -0.012 0.000 0.238 197 M C -0.144 176.313 176.300 0.262 0.000 1.131 197 M CA 0.014 55.336 55.300 0.038 0.000 1.046 197 M CB 0.137 32.600 32.600 -0.229 0.000 1.532 197 M HN -0.053 nan 8.290 nan 0.000 0.497 198 Y N 1.294 121.616 120.300 0.036 0.000 2.550 198 Y HA 0.319 4.862 4.550 -0.012 0.000 0.343 198 Y C 0.621 176.558 175.900 0.061 0.000 1.245 198 Y CA -1.485 56.667 58.100 0.085 0.000 1.462 198 Y CB -0.001 38.480 38.460 0.035 0.000 1.340 198 Y HN 0.037 nan 8.280 nan 0.000 0.604 199 A N 2.711 125.596 122.820 0.108 0.000 2.318 199 A HA 0.428 4.740 4.320 -0.012 0.000 0.324 199 A C -0.717 176.822 177.584 -0.076 0.000 1.170 199 A CA -0.901 51.023 52.037 -0.190 0.000 0.810 199 A CB 0.368 18.796 19.000 -0.955 0.000 1.198 199 A HN 0.649 nan 8.150 nan 0.000 0.484 200 D N 2.519 122.969 120.400 0.082 0.000 2.325 200 D HA 0.237 4.870 4.640 -0.012 0.000 0.251 200 D C 0.265 176.784 176.300 0.364 0.000 1.196 200 D CA 0.424 54.546 54.000 0.202 0.000 0.866 200 D CB 0.936 41.810 40.800 0.123 0.000 1.101 200 D HN 0.449 nan 8.370 nan 0.000 0.476 201 I N 1.852 122.608 120.570 0.311 0.000 2.683 201 I HA -0.129 4.033 4.170 -0.012 0.000 0.286 201 I C 0.880 176.912 176.117 -0.142 0.000 1.175 201 I CA 0.372 61.736 61.300 0.108 0.000 1.429 201 I CB 0.349 38.218 38.000 -0.219 0.000 1.371 201 I HN 0.174 nan 8.210 nan 0.000 0.569 202 D N 6.353 126.650 120.400 -0.171 0.000 2.396 202 D HA 0.107 4.740 4.640 -0.012 0.000 0.225 202 D C 0.190 176.306 176.300 -0.307 0.000 1.121 202 D CA -0.199 53.729 54.000 -0.120 0.000 0.853 202 D CB 0.552 41.386 40.800 0.056 0.000 1.043 202 D HN 0.278 nan 8.370 nan 0.000 0.500 203 Y N 1.508 121.780 120.300 -0.047 0.000 2.529 203 Y HA 0.042 4.585 4.550 -0.012 0.000 0.290 203 Y C 1.499 177.365 175.900 -0.057 0.000 1.177 203 Y CA 0.129 58.115 58.100 -0.189 0.000 1.305 203 Y CB 0.321 38.550 38.460 -0.384 0.000 1.047 203 Y HN 0.410 nan 8.280 nan 0.000 0.522 204 D N -1.658 118.804 120.400 0.105 0.000 2.323 204 D HA -0.105 4.527 4.640 -0.012 0.000 0.209 204 D C 0.548 176.902 176.300 0.090 0.000 0.973 204 D CA 0.678 54.738 54.000 0.101 0.000 0.874 204 D CB -0.143 40.709 40.800 0.087 0.000 0.930 204 D HN 0.254 nan 8.370 nan 0.000 0.521 205 H N 1.116 120.191 119.070 0.010 0.000 2.800 205 H HA 0.081 4.630 4.556 -0.012 0.000 0.291 205 H C -1.610 173.732 175.328 0.023 0.000 1.076 205 H CA -1.624 54.434 56.048 0.018 0.000 1.452 205 H CB 1.808 31.587 29.762 0.028 0.000 1.461 205 H HN -0.170 nan 8.280 nan 0.000 0.488 206 P HA -0.165 nan 4.420 nan 0.000 0.216 206 P C 0.944 178.355 177.300 0.184 0.000 1.153 206 P CA 1.193 64.354 63.100 0.103 0.000 0.858 206 P CB 0.509 32.215 31.700 0.011 0.000 0.789 207 D N -1.149 119.469 120.400 0.363 0.000 2.183 207 D HA -0.075 4.557 4.640 -0.012 0.000 0.203 207 D C 2.006 178.329 176.300 0.038 0.000 0.969 207 D CA 0.888 55.049 54.000 0.269 0.000 0.842 207 D CB -0.569 40.474 40.800 0.405 0.000 0.957 207 D HN 0.028 nan 8.370 nan 0.000 0.484 208 V N 1.541 121.462 119.914 0.012 0.000 2.307 208 V HA -0.177 3.935 4.120 -0.012 0.000 0.245 208 V C 2.570 178.610 176.094 -0.090 0.000 1.045 208 V CA 1.720 63.876 62.300 -0.240 0.000 1.024 208 V CB -0.721 30.943 31.823 -0.265 0.000 0.651 208 V HN 0.161 nan 8.190 nan 0.000 0.449 209 A N -0.054 122.795 122.820 0.049 0.000 1.930 209 A HA -0.067 4.245 4.320 -0.012 0.000 0.217 209 A C 2.395 180.121 177.584 0.237 0.000 1.175 209 A CA 1.977 54.130 52.037 0.193 0.000 0.627 209 A CB -0.685 18.461 19.000 0.243 0.000 0.815 209 A HN 0.550 nan 8.150 nan 0.000 0.443 210 A N -0.154 122.731 122.820 0.107 0.000 1.873 210 A HA -0.115 4.198 4.320 -0.012 0.000 0.215 210 A C 1.990 179.581 177.584 0.012 0.000 1.186 210 A CA 2.080 54.151 52.037 0.057 0.000 0.616 210 A CB -0.467 18.564 19.000 0.052 0.000 0.823 210 A HN 0.530 nan 8.150 nan 0.000 0.442 211 E N 0.231 120.358 120.200 -0.123 0.000 2.077 211 E HA -0.148 4.194 4.350 -0.012 0.000 0.193 211 E C 1.682 178.304 176.600 0.037 0.000 0.989 211 E CA 1.341 57.593 56.400 -0.247 0.000 0.800 211 E CB -0.277 28.813 29.700 -1.016 0.000 0.746 211 E HN 0.435 nan 8.360 nan 0.000 0.452 212 I N 0.955 121.624 120.570 0.165 0.000 2.394 212 I HA -0.189 3.973 4.170 -0.012 0.000 0.251 212 I C 2.031 178.545 176.117 0.661 0.000 1.136 212 I CA 1.309 62.874 61.300 0.442 0.000 1.425 212 I CB -0.886 37.418 38.000 0.507 0.000 1.079 212 I HN 0.173 nan 8.210 nan 0.000 0.425 213 K N 0.130 120.794 120.400 0.440 0.000 2.097 213 K HA -0.140 4.173 4.320 -0.012 0.000 0.205 213 K C 2.264 178.892 176.600 0.047 0.000 1.050 213 K CA 0.792 57.112 56.287 0.055 0.000 0.938 213 K CB -0.073 32.114 32.500 -0.522 0.000 0.718 213 K HN 0.195 nan 8.250 nan 0.000 0.442 214 R N 0.232 120.821 120.500 0.148 0.000 2.073 214 R HA -0.161 4.172 4.340 -0.012 0.000 0.229 214 R C 2.075 178.569 176.300 0.323 0.000 1.120 214 R CA 1.476 57.711 56.100 0.224 0.000 0.967 214 R CB -0.291 30.123 30.300 0.190 0.000 0.862 214 R HN 0.351 nan 8.270 nan 0.000 0.436 215 W N 1.208 122.629 121.300 0.201 0.000 2.363 215 W HA -0.046 4.608 4.660 -0.009 0.000 0.296 215 W C 1.775 178.465 176.519 0.286 0.000 1.212 215 W CA 1.837 59.269 57.345 0.144 0.000 1.260 215 W CB -0.773 28.570 29.460 -0.196 0.000 1.131 215 W HN 0.179 nan 8.180 nan 0.000 0.530 216 G N -0.103 108.751 108.800 0.091 0.000 2.476 216 G HA2 -0.425 3.527 3.960 -0.012 0.000 0.218 216 G HA3 -0.425 3.527 3.960 -0.012 0.000 0.218 216 G C 1.532 176.315 174.900 -0.195 0.000 1.164 216 G CA 2.525 47.544 45.100 -0.134 0.000 0.768 216 G HN 0.411 nan 8.290 nan 0.000 0.560 217 T N -3.070 111.448 114.554 -0.060 0.000 2.942 217 T HA -0.130 4.213 4.350 -0.012 0.000 0.265 217 T C 2.020 176.725 174.700 0.008 0.000 1.062 217 T CA 1.310 63.392 62.100 -0.030 0.000 1.139 217 T CB -0.329 68.537 68.868 -0.004 0.000 0.883 217 T HN 0.444 nan 8.240 nan 0.000 0.468 218 W N 0.553 121.800 121.300 -0.089 0.000 2.355 218 W HA -0.101 4.555 4.660 -0.008 0.000 0.309 218 W C 2.028 178.484 176.519 -0.106 0.000 1.206 218 W CA 1.147 58.468 57.345 -0.041 0.000 1.284 218 W CB -0.725 28.799 29.460 0.105 0.000 1.145 218 W HN 0.254 nan 8.180 nan 0.000 0.502 219 Y N 1.429 121.516 120.300 -0.354 0.000 2.081 219 Y HA -0.275 4.268 4.550 -0.011 0.000 0.280 219 Y C 2.396 178.084 175.900 -0.354 0.000 1.163 219 Y CA 2.615 60.414 58.100 -0.501 0.000 1.135 219 Y CB -1.358 36.576 38.460 -0.877 0.000 0.970 219 Y HN 0.035 nan 8.280 nan 0.000 0.498 220 A N 0.066 122.765 122.820 -0.202 0.000 1.940 220 A HA -0.268 4.045 4.320 -0.012 0.000 0.219 220 A C 2.073 179.490 177.584 -0.279 0.000 1.176 220 A CA 2.181 54.085 52.037 -0.221 0.000 0.631 220 A CB -1.015 17.959 19.000 -0.043 0.000 0.814 220 A HN 0.729 nan 8.150 nan 0.000 0.446 221 N N -1.227 117.299 118.700 -0.290 0.000 2.250 221 N HA -0.078 4.655 4.740 -0.012 0.000 0.181 221 N C 1.777 177.062 175.510 -0.374 0.000 1.017 221 N CA 0.997 53.877 53.050 -0.284 0.000 0.866 221 N CB -0.115 38.236 38.487 -0.226 0.000 0.985 221 N HN 0.509 nan 8.380 nan 0.000 0.429 222 E N 0.994 120.826 120.200 -0.612 0.000 2.110 222 E HA -0.039 4.304 4.350 -0.012 0.000 0.193 222 E C 1.170 177.523 176.600 -0.413 0.000 0.988 222 E CA 1.007 57.013 56.400 -0.656 0.000 0.804 222 E CB 0.084 29.046 29.700 -1.231 0.000 0.745 222 E HN 0.340 nan 8.360 nan 0.000 0.458 223 L N -0.327 120.663 121.223 -0.389 0.000 2.693 223 L HA 0.221 4.554 4.340 -0.012 0.000 0.235 223 L C 0.084 176.813 176.870 -0.235 0.000 1.127 223 L CA 0.005 54.662 54.840 -0.305 0.000 0.914 223 L CB 0.128 41.985 42.059 -0.337 0.000 1.193 223 L HN 0.037 nan 8.230 nan 0.000 0.502 224 Q N 0.730 120.402 119.800 -0.212 0.000 2.475 224 Q HA -0.185 4.147 4.340 -0.012 0.000 0.280 224 Q C -0.169 175.793 176.000 -0.064 0.000 1.234 224 Q CA 0.376 56.111 55.803 -0.112 0.000 0.873 224 Q CB -1.913 26.818 28.738 -0.012 0.000 1.256 224 Q HN 0.482 nan 8.270 nan 0.000 0.475 225 L N 0.304 121.409 121.223 -0.198 0.000 2.482 225 L HA 0.011 4.344 4.340 -0.012 0.000 0.273 225 L C 1.379 178.147 176.870 -0.170 0.000 1.228 225 L CA 0.521 55.233 54.840 -0.214 0.000 0.827 225 L CB 0.220 42.036 42.059 -0.405 0.000 1.099 225 L HN 0.171 nan 8.230 nan 0.000 0.494 226 D N 0.613 120.973 120.400 -0.067 0.000 2.407 226 D HA 0.248 4.881 4.640 -0.012 0.000 0.208 226 D C 0.582 176.829 176.300 -0.089 0.000 1.083 226 D CA 0.389 54.385 54.000 -0.008 0.000 0.844 226 D CB 1.573 42.477 40.800 0.174 0.000 0.967 226 D HN 0.729 nan 8.370 nan 0.000 0.506 227 G N 0.046 108.648 108.800 -0.329 0.000 2.321 227 G HA2 0.410 4.363 3.960 -0.012 0.000 0.296 227 G HA3 0.410 4.363 3.960 -0.012 0.000 0.296 227 G C -1.938 172.463 174.900 -0.830 0.000 1.287 227 G CA -0.849 43.865 45.100 -0.643 0.000 0.846 227 G HN -0.031 nan 8.290 nan 0.000 0.508 228 F N -0.724 119.148 119.950 -0.130 0.000 2.629 228 F HA 0.852 5.372 4.527 -0.012 0.000 0.316 228 F C 0.123 175.875 175.800 -0.079 0.000 1.081 228 F CA -1.074 56.940 58.000 0.022 0.000 0.954 228 F CB 2.305 41.393 39.000 0.146 0.000 1.337 228 F HN 0.358 nan 8.300 nan 0.000 0.474 229 R N 2.090 122.706 120.500 0.193 0.000 2.476 229 R HA 0.542 4.875 4.340 -0.012 0.000 0.305 229 R C -1.813 174.506 176.300 0.032 0.000 0.965 229 R CA -0.527 55.516 56.100 -0.096 0.000 0.867 229 R CB 1.256 31.202 30.300 -0.589 0.000 1.176 229 R HN 0.745 nan 8.270 nan 0.000 0.447 230 L N 3.483 124.697 121.223 -0.016 0.000 2.264 230 L HA 0.302 4.634 4.340 -0.012 0.000 0.289 230 L C 0.296 177.205 176.870 0.066 0.000 1.044 230 L CA -0.742 54.092 54.840 -0.011 0.000 0.807 230 L CB 1.343 43.343 42.059 -0.098 0.000 1.192 230 L HN 0.500 nan 8.230 nan 0.000 0.425 231 D N 2.973 123.450 120.400 0.129 0.000 2.255 231 D HA 0.415 5.047 4.640 -0.012 0.000 0.249 231 D C 0.656 177.032 176.300 0.125 0.000 1.078 231 D CA 0.212 54.324 54.000 0.187 0.000 0.896 231 D CB 1.327 42.331 40.800 0.340 0.000 1.194 231 D HN 0.727 nan 8.370 nan 0.000 0.429 232 A N 2.532 125.411 122.820 0.098 0.000 2.596 232 A HA -0.185 4.127 4.320 -0.012 0.000 0.300 232 A C 1.497 179.103 177.584 0.036 0.000 1.495 232 A CA 1.036 53.111 52.037 0.064 0.000 0.769 232 A CB -2.268 16.806 19.000 0.124 0.000 1.047 232 A HN 1.075 nan 8.150 nan 0.000 0.436 233 V N -1.843 118.063 119.914 -0.013 0.000 2.913 233 V HA -0.155 3.958 4.120 -0.012 0.000 0.260 233 V C 1.983 178.053 176.094 -0.040 0.000 1.098 233 V CA 2.415 64.724 62.300 0.015 0.000 1.121 233 V CB -0.707 31.126 31.823 0.018 0.000 0.714 233 V HN 0.722 nan 8.190 nan 0.000 0.487 234 K N -0.360 119.807 120.400 -0.388 0.000 2.211 234 K HA -0.210 4.103 4.320 -0.012 0.000 0.204 234 K C 1.697 178.048 176.600 -0.415 0.000 1.047 234 K CA 1.813 57.675 56.287 -0.709 0.000 0.935 234 K CB -0.172 31.752 32.500 -0.959 0.000 0.728 234 K HN 0.676 nan 8.250 nan 0.000 0.452 235 H N -0.681 118.426 119.070 0.062 0.000 2.672 235 H HA 0.254 4.803 4.556 -0.012 0.000 0.277 235 H C -0.205 175.212 175.328 0.148 0.000 1.074 235 H CA -0.125 55.981 56.048 0.095 0.000 1.173 235 H CB 0.279 30.087 29.762 0.076 0.000 1.558 235 H HN 0.083 nan 8.280 nan 0.000 0.539 236 I N 1.261 122.001 120.570 0.284 0.000 2.437 236 I HA 0.111 4.274 4.170 -0.012 0.000 0.298 236 I C 0.803 177.096 176.117 0.293 0.000 0.984 236 I CA -0.811 60.666 61.300 0.296 0.000 1.214 236 I CB 1.859 40.012 38.000 0.255 0.000 1.365 236 I HN -0.188 nan 8.210 nan 0.000 0.469 237 K N 4.425 124.964 120.400 0.232 0.000 2.453 237 K HA -0.015 4.297 4.320 -0.012 0.000 0.280 237 K C 0.394 177.182 176.600 0.313 0.000 1.045 237 K CA 0.009 56.388 56.287 0.153 0.000 1.059 237 K CB 0.376 32.997 32.500 0.202 0.000 0.901 237 K HN 0.393 nan 8.250 nan 0.000 0.475 238 F N 1.899 121.957 119.950 0.179 0.000 2.126 238 F HA -0.242 4.277 4.527 -0.012 0.000 0.299 238 F C 2.613 178.449 175.800 0.060 0.000 1.096 238 F CA 1.510 59.585 58.000 0.124 0.000 1.255 238 F CB -1.427 37.607 39.000 0.056 0.000 0.997 238 F HN 0.695 nan 8.300 nan 0.000 0.479 239 S N 0.345 116.199 115.700 0.256 0.000 2.370 239 S HA -0.295 4.167 4.470 -0.012 0.000 0.226 239 S C 2.021 176.710 174.600 0.149 0.000 1.033 239 S CA 1.242 59.539 58.200 0.161 0.000 1.011 239 S CB -1.649 61.637 63.200 0.142 0.000 0.852 239 S HN 0.301 nan 8.310 nan 0.000 0.457 240 F N 2.721 122.716 119.950 0.074 0.000 2.102 240 F HA 0.053 4.572 4.527 -0.012 0.000 0.298 240 F C 1.990 177.809 175.800 0.031 0.000 1.105 240 F CA 1.130 59.141 58.000 0.018 0.000 1.239 240 F CB -0.588 38.339 39.000 -0.122 0.000 0.991 240 F HN 0.140 nan 8.300 nan 0.000 0.474 241 L N 0.180 121.329 121.223 -0.124 0.000 2.042 241 L HA -0.250 4.083 4.340 -0.012 0.000 0.210 241 L C 2.835 179.645 176.870 -0.101 0.000 1.076 241 L CA 1.692 56.433 54.840 -0.165 0.000 0.749 241 L CB -0.828 41.286 42.059 0.091 0.000 0.893 241 L HN 0.146 nan 8.230 nan 0.000 0.432 242 R N 0.453 120.941 120.500 -0.020 0.000 2.073 242 R HA -0.188 4.145 4.340 -0.012 0.000 0.234 242 R C 1.703 177.981 176.300 -0.036 0.000 1.134 242 R CA 2.162 58.262 56.100 0.001 0.000 0.952 242 R CB -0.360 29.937 30.300 -0.006 0.000 0.850 242 R HN 0.371 nan 8.270 nan 0.000 0.433 243 D N -0.660 119.692 120.400 -0.081 0.000 2.144 243 D HA -0.170 4.463 4.640 -0.012 0.000 0.200 243 D C 1.521 177.745 176.300 -0.128 0.000 0.978 243 D CA 0.919 54.871 54.000 -0.080 0.000 0.833 243 D CB -0.571 40.200 40.800 -0.047 0.000 0.961 243 D HN 0.358 nan 8.370 nan 0.000 0.470 244 W N 1.564 122.550 121.300 -0.524 0.000 2.358 244 W HA -0.209 4.445 4.660 -0.011 0.000 0.303 244 W C 2.049 178.424 176.519 -0.239 0.000 1.208 244 W CA 1.206 58.247 57.345 -0.507 0.000 1.274 244 W CB -0.207 28.730 29.460 -0.873 0.000 1.138 244 W HN -0.245 nan 8.180 nan 0.000 0.515 245 V N 1.474 121.389 119.914 0.002 0.000 2.358 245 V HA -0.344 3.768 4.120 -0.012 0.000 0.246 245 V C 2.195 178.206 176.094 -0.138 0.000 1.047 245 V CA 2.249 64.509 62.300 -0.067 0.000 1.035 245 V CB -1.002 30.821 31.823 0.001 0.000 0.658 245 V HN 0.225 nan 8.190 nan 0.000 0.452 246 N N -0.337 118.310 118.700 -0.087 0.000 2.120 246 N HA -0.189 4.544 4.740 -0.012 0.000 0.188 246 N C 1.805 177.248 175.510 -0.112 0.000 1.024 246 N CA 1.851 54.856 53.050 -0.075 0.000 0.852 246 N CB -0.517 37.947 38.487 -0.037 0.000 1.003 246 N HN 0.727 nan 8.380 nan 0.000 0.424 247 H N 0.754 119.687 119.070 -0.229 0.000 2.290 247 H HA -0.012 4.537 4.556 -0.011 0.000 0.298 247 H C 1.863 177.010 175.328 -0.302 0.000 1.087 247 H CA 1.935 57.834 56.048 -0.248 0.000 1.291 247 H CB -0.140 29.453 29.762 -0.281 0.000 1.369 247 H HN -0.086 nan 8.280 nan 0.000 0.492 248 V N 0.423 120.107 119.914 -0.385 0.000 2.407 248 V HA -0.215 3.897 4.120 -0.012 0.000 0.248 248 V C 2.580 178.521 176.094 -0.254 0.000 1.055 248 V CA 2.113 64.180 62.300 -0.388 0.000 1.049 248 V CB -0.518 30.966 31.823 -0.565 0.000 0.662 248 V HN 0.300 nan 8.190 nan 0.000 0.455 249 R N 0.021 120.398 120.500 -0.205 0.000 2.081 249 R HA -0.158 4.175 4.340 -0.012 0.000 0.235 249 R C 2.424 178.630 176.300 -0.156 0.000 1.131 249 R CA 1.779 57.793 56.100 -0.143 0.000 0.960 249 R CB -0.355 29.883 30.300 -0.104 0.000 0.856 249 R HN 0.695 nan 8.270 nan 0.000 0.436 250 E N 0.243 120.329 120.200 -0.191 0.000 2.028 250 E HA -0.199 4.143 4.350 -0.012 0.000 0.191 250 E C 1.315 177.791 176.600 -0.207 0.000 0.988 250 E CA 1.063 57.353 56.400 -0.183 0.000 0.799 250 E CB 0.165 29.752 29.700 -0.189 0.000 0.755 250 E HN 0.059 nan 8.360 nan 0.000 0.447 251 K N -0.119 120.096 120.400 -0.309 0.000 2.148 251 K HA -0.067 4.245 4.320 -0.012 0.000 0.204 251 K C 2.104 178.600 176.600 -0.172 0.000 1.050 251 K CA 1.192 57.319 56.287 -0.268 0.000 0.942 251 K CB -0.314 31.956 32.500 -0.384 0.000 0.724 251 K HN 0.139 nan 8.250 nan 0.000 0.446 252 T N -1.030 113.423 114.554 -0.169 0.000 3.009 252 T HA 0.077 4.419 4.350 -0.012 0.000 0.258 252 T C 1.021 175.654 174.700 -0.112 0.000 1.063 252 T CA 1.159 63.181 62.100 -0.130 0.000 1.139 252 T CB 0.005 68.793 68.868 -0.132 0.000 0.890 252 T HN 0.502 nan 8.240 nan 0.000 0.471 253 G N 1.777 110.510 108.800 -0.112 0.000 2.148 253 G HA2 -0.226 3.726 3.960 -0.012 0.000 0.254 253 G HA3 -0.226 3.726 3.960 -0.012 0.000 0.254 253 G C -0.006 174.843 174.900 -0.085 0.000 0.981 253 G CA 0.370 45.416 45.100 -0.091 0.000 0.670 253 G HN 0.508 nan 8.290 nan 0.000 0.528 254 K N -0.451 119.893 120.400 -0.094 0.000 2.221 254 K HA 0.504 4.816 4.320 -0.012 0.000 0.243 254 K C 1.078 177.632 176.600 -0.076 0.000 0.968 254 K CA -0.395 55.839 56.287 -0.087 0.000 0.846 254 K CB 1.767 34.203 32.500 -0.106 0.000 1.141 254 K HN 0.091 nan 8.250 nan 0.000 0.434 255 E N 1.833 121.999 120.200 -0.057 0.000 2.118 255 E HA -0.180 4.163 4.350 -0.012 0.000 0.195 255 E C -0.191 176.385 176.600 -0.040 0.000 0.992 255 E CA 1.021 57.402 56.400 -0.032 0.000 0.804 255 E CB 0.114 29.813 29.700 -0.003 0.000 0.741 255 E HN 0.486 nan 8.360 nan 0.000 0.458 256 M N 0.374 119.929 119.600 -0.074 0.000 2.460 256 M HA -0.247 4.226 4.480 -0.012 0.000 0.182 256 M C -0.325 175.903 176.300 -0.121 0.000 0.903 256 M CA 0.518 55.731 55.300 -0.144 0.000 0.555 256 M CB -2.661 29.856 32.600 -0.139 0.000 1.106 256 M HN 0.194 nan 8.290 nan 0.000 0.867 257 F N 1.083 120.909 119.950 -0.207 0.000 2.629 257 F HA 0.226 4.745 4.527 -0.013 0.000 0.377 257 F C 0.519 176.119 175.800 -0.333 0.000 1.101 257 F CA 1.049 58.919 58.000 -0.217 0.000 1.301 257 F CB 0.606 39.483 39.000 -0.204 0.000 1.062 257 F HN 0.342 nan 8.300 nan 0.000 0.583 258 T N 6.294 120.172 114.554 -1.126 0.000 2.916 258 T HA 0.512 4.854 4.350 -0.012 0.000 0.298 258 T C -1.322 172.868 174.700 -0.850 0.000 1.031 258 T CA -0.624 61.057 62.100 -0.699 0.000 0.993 258 T CB 1.642 70.375 68.868 -0.225 0.000 1.045 258 T HN 0.613 nan 8.240 nan 0.000 0.454 259 V N 2.259 121.873 119.914 -0.500 0.000 2.588 259 V HA 0.896 5.008 4.120 -0.012 0.000 0.304 259 V C -0.850 175.071 176.094 -0.288 0.000 1.042 259 V CA -0.630 61.427 62.300 -0.406 0.000 0.877 259 V CB 1.360 32.916 31.823 -0.446 0.000 0.996 259 V HN 1.139 nan 8.190 nan 0.000 0.425 260 A N 4.631 127.372 122.820 -0.132 0.000 2.312 260 A HA 0.691 5.004 4.320 -0.012 0.000 0.326 260 A C -0.150 177.429 177.584 -0.009 0.000 1.172 260 A CA -0.578 51.449 52.037 -0.016 0.000 0.821 260 A CB 1.081 20.204 19.000 0.206 0.000 1.166 260 A HN 0.909 nan 8.150 nan 0.000 0.493 261 E N 1.946 122.230 120.200 0.140 0.000 1.993 261 E HA 0.189 4.532 4.350 -0.012 0.000 0.271 261 E C -1.769 174.918 176.600 0.146 0.000 1.008 261 E CA -0.213 56.376 56.400 0.315 0.000 0.814 261 E CB 0.320 30.215 29.700 0.324 0.000 1.098 261 E HN 0.562 nan 8.360 nan 0.000 0.407 262 Y N 5.753 126.012 120.300 -0.068 0.000 2.593 262 Y HA 0.138 4.680 4.550 -0.013 0.000 0.331 262 Y C -0.904 174.973 175.900 -0.038 0.000 0.986 262 Y CA -1.143 56.835 58.100 -0.203 0.000 1.262 262 Y CB 0.376 38.486 38.460 -0.583 0.000 1.098 262 Y HN 0.552 nan 8.280 nan 0.000 0.506 263 W N 8.483 129.768 121.300 -0.025 0.000 2.510 263 W HA 0.257 4.910 4.660 -0.013 0.000 0.388 263 W C -0.978 175.608 176.519 0.112 0.000 1.092 263 W CA 0.228 57.608 57.345 0.058 0.000 1.562 263 W CB 0.333 29.785 29.460 -0.014 0.000 1.603 263 W HN 0.498 nan 8.180 nan 0.000 0.396 264 Q N 3.398 123.189 119.800 -0.015 0.000 2.280 264 Q HA 0.028 4.360 4.340 -0.012 0.000 0.259 264 Q C -0.660 175.293 176.000 -0.078 0.000 0.964 264 Q CA -0.309 55.531 55.803 0.061 0.000 0.844 264 Q CB 1.675 30.582 28.738 0.282 0.000 1.334 264 Q HN 0.529 nan 8.270 nan 0.000 0.423 265 N N 2.834 121.481 118.700 -0.088 0.000 3.124 265 N HA 0.055 4.788 4.740 -0.012 0.000 0.284 265 N C -1.171 174.301 175.510 -0.063 0.000 1.209 265 N CA 0.223 53.219 53.050 -0.089 0.000 1.149 265 N CB 0.353 38.703 38.487 -0.229 0.000 1.434 265 N HN 0.301 nan 8.380 nan 0.000 0.529 266 D N 2.560 122.933 120.400 -0.046 0.000 2.419 266 D HA -0.005 4.628 4.640 -0.012 0.000 0.219 266 D C 0.469 176.742 176.300 -0.046 0.000 1.349 266 D CA -0.626 53.355 54.000 -0.033 0.000 0.964 266 D CB 0.971 41.766 40.800 -0.008 0.000 1.463 266 D HN 0.174 nan 8.370 nan 0.000 0.573 267 L N 3.989 125.191 121.223 -0.035 0.000 2.127 267 L HA 0.153 4.486 4.340 -0.012 0.000 0.211 267 L C 1.965 178.817 176.870 -0.031 0.000 1.089 267 L CA 2.694 57.517 54.840 -0.028 0.000 0.757 267 L CB -0.565 41.490 42.059 -0.006 0.000 0.899 267 L HN 0.583 nan 8.230 nan 0.000 0.434 268 G N -0.970 107.816 108.800 -0.023 0.000 2.433 268 G HA2 -0.277 3.676 3.960 -0.012 0.000 0.216 268 G HA3 -0.277 3.676 3.960 -0.012 0.000 0.216 268 G C 1.604 176.474 174.900 -0.050 0.000 1.186 268 G CA 0.851 45.941 45.100 -0.018 0.000 0.779 268 G HN 0.616 nan 8.290 nan 0.000 0.543 269 A N 0.306 123.088 122.820 -0.063 0.000 1.933 269 A HA 0.121 4.434 4.320 -0.012 0.000 0.218 269 A C 2.452 179.827 177.584 -0.349 0.000 1.175 269 A CA 1.260 53.232 52.037 -0.109 0.000 0.628 269 A CB -0.341 18.653 19.000 -0.010 0.000 0.814 269 A HN 0.368 nan 8.150 nan 0.000 0.444 270 L N -0.956 120.064 121.223 -0.339 0.000 2.056 270 L HA -0.161 4.171 4.340 -0.012 0.000 0.207 270 L C 2.616 179.294 176.870 -0.320 0.000 1.078 270 L CA 1.437 56.022 54.840 -0.424 0.000 0.749 270 L CB -0.538 41.365 42.059 -0.260 0.000 0.901 270 L HN 0.448 nan 8.230 nan 0.000 0.433 271 E N 0.045 120.120 120.200 -0.208 0.000 2.077 271 E HA -0.248 4.095 4.350 -0.012 0.000 0.193 271 E C 1.838 178.280 176.600 -0.262 0.000 0.989 271 E CA 1.375 57.645 56.400 -0.217 0.000 0.800 271 E CB -0.124 29.566 29.700 -0.018 0.000 0.746 271 E HN 0.391 nan 8.360 nan 0.000 0.452 272 N N 0.440 119.035 118.700 -0.174 0.000 2.069 272 N HA -0.240 4.492 4.740 -0.012 0.000 0.191 272 N C 1.741 177.115 175.510 -0.226 0.000 1.031 272 N CA 1.298 54.272 53.050 -0.127 0.000 0.852 272 N CB -0.367 38.113 38.487 -0.012 0.000 1.018 272 N HN 0.184 nan 8.380 nan 0.000 0.423 273 Y N 0.865 120.881 120.300 -0.474 0.000 2.128 273 Y HA -0.144 4.399 4.550 -0.013 0.000 0.284 273 Y C 1.958 177.461 175.900 -0.662 0.000 1.154 273 Y CA 1.668 59.339 58.100 -0.715 0.000 1.149 273 Y CB -0.423 37.452 38.460 -0.976 0.000 0.976 273 Y HN 0.134 nan 8.280 nan 0.000 0.505 274 L N -0.104 120.692 121.223 -0.712 0.000 2.046 274 L HA -0.262 4.070 4.340 -0.012 0.000 0.208 274 L C 2.010 178.133 176.870 -1.244 0.000 1.077 274 L CA 1.881 56.089 54.840 -1.053 0.000 0.747 274 L CB -0.683 40.688 42.059 -1.147 0.000 0.896 274 L HN 0.252 nan 8.230 nan 0.000 0.432 275 N N -0.366 117.816 118.700 -0.864 0.000 2.142 275 N HA -0.138 4.594 4.740 -0.012 0.000 0.186 275 N C 1.681 176.997 175.510 -0.323 0.000 1.023 275 N CA 0.818 53.565 53.050 -0.506 0.000 0.852 275 N CB 0.030 38.408 38.487 -0.181 0.000 0.998 275 N HN 0.106 nan 8.380 nan 0.000 0.424 276 K N -0.108 120.108 120.400 -0.308 0.000 2.283 276 K HA 0.028 4.341 4.320 -0.012 0.000 0.202 276 K C 1.245 177.708 176.600 -0.229 0.000 1.048 276 K CA 1.079 57.274 56.287 -0.152 0.000 0.948 276 K CB -0.528 32.011 32.500 0.066 0.000 0.742 276 K HN 0.429 nan 8.250 nan 0.000 0.458 277 T N -1.893 112.367 114.554 -0.489 0.000 3.145 277 T HA 0.142 4.485 4.350 -0.012 0.000 0.255 277 T C 0.374 174.893 174.700 -0.302 0.000 1.039 277 T CA -0.364 61.481 62.100 -0.425 0.000 0.928 277 T CB -0.102 68.350 68.868 -0.693 0.000 1.029 277 T HN 0.003 nan 8.240 nan 0.000 0.554 278 N N 0.889 119.438 118.700 -0.252 0.000 2.753 278 N HA -0.231 4.502 4.740 -0.012 0.000 0.251 278 N C -0.192 175.367 175.510 0.083 0.000 1.097 278 N CA 0.795 53.817 53.050 -0.047 0.000 0.786 278 N CB -2.071 36.416 38.487 -0.001 0.000 1.137 278 N HN 0.646 nan 8.380 nan 0.000 0.566 279 F N -2.178 117.631 119.950 -0.235 0.000 3.034 279 F HA -0.311 4.208 4.527 -0.013 0.000 0.286 279 F C 1.318 177.013 175.800 -0.175 0.000 0.804 279 F CA 1.165 59.028 58.000 -0.227 0.000 1.161 279 F CB -2.286 36.622 39.000 -0.153 0.000 1.317 279 F HN 0.557 nan 8.300 nan 0.000 0.453 280 N N 0.635 119.304 118.700 -0.053 0.000 2.461 280 N HA -0.048 4.685 4.740 -0.012 0.000 0.188 280 N C 0.514 176.064 175.510 0.067 0.000 1.134 280 N CA 0.737 53.804 53.050 0.028 0.000 0.878 280 N CB 0.098 38.615 38.487 0.051 0.000 0.972 280 N HN 0.640 nan 8.380 nan 0.000 0.456 281 H N -2.847 116.152 119.070 -0.119 0.000 2.981 281 H HA 0.365 4.914 4.556 -0.012 0.000 0.327 281 H C -1.438 173.790 175.328 -0.167 0.000 1.342 281 H CA -0.805 55.129 56.048 -0.190 0.000 1.123 281 H CB 0.991 30.633 29.762 -0.200 0.000 1.851 281 H HN -0.160 nan 8.280 nan 0.000 0.531 282 S N -0.355 115.252 115.700 -0.155 0.000 2.686 282 S HA 0.557 5.020 4.470 -0.012 0.000 0.270 282 S C -0.300 174.225 174.600 -0.125 0.000 1.194 282 S CA -0.574 57.558 58.200 -0.113 0.000 0.990 282 S CB 1.580 64.793 63.200 0.022 0.000 1.029 282 S HN 0.410 nan 8.310 nan 0.000 0.560 283 V N 1.103 120.943 119.914 -0.124 0.000 2.971 283 V HA 0.474 4.587 4.120 -0.012 0.000 0.309 283 V C -1.548 174.468 176.094 -0.130 0.000 1.130 283 V CA -0.787 61.426 62.300 -0.146 0.000 0.964 283 V CB 1.675 33.437 31.823 -0.102 0.000 1.029 283 V HN 0.744 nan 8.190 nan 0.000 0.427 284 F N 2.622 122.588 119.950 0.026 0.000 2.484 284 F HA 0.233 4.753 4.527 -0.012 0.000 0.360 284 F C 1.029 176.916 175.800 0.144 0.000 1.101 284 F CA -0.171 57.869 58.000 0.066 0.000 1.251 284 F CB 0.394 39.320 39.000 -0.122 0.000 1.132 284 F HN 0.427 nan 8.300 nan 0.000 0.570 285 D N 3.735 124.422 120.400 0.479 0.000 2.545 285 D HA 0.064 4.696 4.640 -0.012 0.000 0.227 285 D C 1.177 177.583 176.300 0.177 0.000 1.150 285 D CA 0.240 54.388 54.000 0.246 0.000 1.046 285 D CB 0.400 41.296 40.800 0.161 0.000 1.098 285 D HN 0.308 nan 8.370 nan 0.000 0.502 286 V N 4.542 124.494 119.914 0.063 0.000 2.343 286 V HA -0.175 3.937 4.120 -0.012 0.000 0.247 286 V C -0.681 175.343 176.094 -0.117 0.000 1.051 286 V CA 1.498 63.674 62.300 -0.206 0.000 1.036 286 V CB -0.980 30.495 31.823 -0.579 0.000 0.654 286 V HN 0.434 nan 8.190 nan 0.000 0.451 287 P HA -0.148 nan 4.420 nan 0.000 0.215 287 P C 1.913 179.129 177.300 -0.140 0.000 1.153 287 P CA 1.111 64.197 63.100 -0.024 0.000 0.853 287 P CB -0.076 31.596 31.700 -0.047 0.000 0.788 288 L N -0.640 120.431 121.223 -0.253 0.000 2.042 288 L HA -0.204 4.129 4.340 -0.012 0.000 0.210 288 L C 2.441 178.840 176.870 -0.785 0.000 1.076 288 L CA 2.051 56.568 54.840 -0.540 0.000 0.749 288 L CB -1.589 40.164 42.059 -0.510 0.000 0.893 288 L HN 0.051 nan 8.230 nan 0.000 0.432 289 H N -1.924 116.731 119.070 -0.692 0.000 2.319 289 H HA -0.254 4.294 4.556 -0.012 0.000 0.299 289 H C 1.924 176.999 175.328 -0.420 0.000 1.092 289 H CA 2.425 58.082 56.048 -0.651 0.000 1.302 289 H CB -0.480 28.721 29.762 -0.936 0.000 1.373 289 H HN 0.432 nan 8.280 nan 0.000 0.497 290 Y N 0.847 120.924 120.300 -0.372 0.000 2.274 290 Y HA -0.152 4.391 4.550 -0.012 0.000 0.290 290 Y C 2.724 178.473 175.900 -0.251 0.000 1.145 290 Y CA 1.535 59.473 58.100 -0.270 0.000 1.203 290 Y CB -0.215 38.192 38.460 -0.089 0.000 0.984 290 Y HN 0.435 nan 8.280 nan 0.000 0.533 291 Q N -1.570 118.111 119.800 -0.198 0.000 2.123 291 Q HA -0.133 4.200 4.340 -0.012 0.000 0.199 291 Q C 1.909 177.662 176.000 -0.411 0.000 0.966 291 Q CA 0.974 56.622 55.803 -0.259 0.000 0.845 291 Q CB -0.254 28.331 28.738 -0.254 0.000 0.907 291 Q HN 0.388 nan 8.270 nan 0.000 0.439 292 F N 0.094 119.777 119.950 -0.446 0.000 2.102 292 F HA -0.199 4.320 4.527 -0.013 0.000 0.298 292 F C 2.356 177.806 175.800 -0.584 0.000 1.105 292 F CA 1.597 59.319 58.000 -0.465 0.000 1.239 292 F CB -1.180 37.629 39.000 -0.320 0.000 0.991 292 F HN 0.251 nan 8.300 nan 0.000 0.474 293 H N -0.028 118.809 119.070 -0.388 0.000 2.293 293 H HA -0.062 4.487 4.556 -0.012 0.000 0.300 293 H C 2.172 177.305 175.328 -0.325 0.000 1.082 293 H CA 1.888 57.723 56.048 -0.355 0.000 1.308 293 H CB -0.419 29.130 29.762 -0.354 0.000 1.375 293 H HN 0.092 nan 8.280 nan 0.000 0.495 294 A N 0.962 123.558 122.820 -0.374 0.000 1.883 294 A HA -0.140 4.172 4.320 -0.012 0.000 0.217 294 A C 2.650 179.890 177.584 -0.574 0.000 1.186 294 A CA 2.158 53.975 52.037 -0.366 0.000 0.624 294 A CB -1.481 17.447 19.000 -0.121 0.000 0.822 294 A HN 0.657 nan 8.150 nan 0.000 0.444 295 A N 0.171 122.358 122.820 -1.055 0.000 1.902 295 A HA -0.076 4.236 4.320 -0.012 0.000 0.217 295 A C 2.469 179.526 177.584 -0.878 0.000 1.181 295 A CA 2.283 53.599 52.037 -1.202 0.000 0.623 295 A CB -0.982 17.054 19.000 -1.608 0.000 0.818 295 A HN 1.101 nan 8.150 nan 0.000 0.443 296 S N -1.790 113.281 115.700 -1.047 0.000 2.507 296 S HA -0.061 4.402 4.470 -0.012 0.000 0.235 296 S C 1.484 176.041 174.600 -0.071 0.000 0.988 296 S CA 1.683 59.488 58.200 -0.659 0.000 0.944 296 S CB -0.543 62.293 63.200 -0.606 0.000 0.762 296 S HN 0.411 nan 8.310 nan 0.000 0.526 297 T N 1.463 115.886 114.554 -0.219 0.000 3.037 297 T HA 0.204 4.547 4.350 -0.012 0.000 0.251 297 T C 1.252 175.946 174.700 -0.010 0.000 1.079 297 T CA 0.232 62.261 62.100 -0.119 0.000 1.067 297 T CB -0.013 68.658 68.868 -0.329 0.000 0.948 297 T HN 0.523 nan 8.240 nan 0.000 0.496 298 Q N 0.554 120.364 119.800 0.016 0.000 2.222 298 Q HA 0.301 4.634 4.340 -0.012 0.000 0.206 298 Q C 1.164 177.229 176.000 0.108 0.000 0.877 298 Q CA -0.260 55.588 55.803 0.074 0.000 0.958 298 Q CB 0.469 29.277 28.738 0.117 0.000 1.075 298 Q HN 0.453 nan 8.270 nan 0.000 0.483 299 G N 1.107 109.982 108.800 0.125 0.000 2.421 299 G HA2 -0.254 3.699 3.960 -0.012 0.000 0.300 299 G HA3 -0.254 3.699 3.960 -0.012 0.000 0.300 299 G C 0.798 175.737 174.900 0.064 0.000 0.974 299 G CA 0.579 45.703 45.100 0.039 0.000 1.062 299 G HN 0.672 nan 8.290 nan 0.000 0.514 300 G N -2.257 106.652 108.800 0.182 0.000 2.175 300 G HA2 0.076 4.029 3.960 -0.012 0.000 0.244 300 G HA3 0.076 4.029 3.960 -0.012 0.000 0.244 300 G C 1.457 176.504 174.900 0.246 0.000 0.982 300 G CA 1.079 46.307 45.100 0.213 0.000 0.641 300 G HN 1.890 nan 8.290 nan 0.000 0.527 301 G N -0.771 108.162 108.800 0.222 0.000 2.838 301 G HA2 0.335 4.288 3.960 -0.012 0.000 0.210 301 G HA3 0.335 4.288 3.960 -0.012 0.000 0.210 301 G C 0.536 175.606 174.900 0.284 0.000 1.153 301 G CA 0.440 45.685 45.100 0.243 0.000 0.778 301 G HN 0.620 nan 8.290 nan 0.000 0.539 302 Y N 1.857 122.202 120.300 0.075 0.000 2.442 302 Y HA 0.277 4.820 4.550 -0.012 0.000 0.330 302 Y C -0.105 175.607 175.900 -0.313 0.000 1.129 302 Y CA -1.218 56.847 58.100 -0.058 0.000 1.365 302 Y CB 0.863 39.275 38.460 -0.080 0.000 1.233 302 Y HN -0.041 nan 8.280 nan 0.000 0.529 303 D N 6.529 126.437 120.400 -0.820 0.000 2.344 303 D HA 0.012 4.644 4.640 -0.012 0.000 0.253 303 D C 0.788 176.838 176.300 -0.415 0.000 1.255 303 D CA 0.013 53.493 54.000 -0.867 0.000 0.894 303 D CB 0.693 41.194 40.800 -0.498 0.000 1.067 303 D HN 0.638 nan 8.370 nan 0.000 0.492 304 M N 3.180 122.710 119.600 -0.116 0.000 2.446 304 M HA -0.083 4.390 4.480 -0.012 0.000 0.263 304 M C 1.549 178.039 176.300 0.317 0.000 1.066 304 M CA 0.852 56.291 55.300 0.231 0.000 1.087 304 M CB -0.389 32.354 32.600 0.239 0.000 1.406 304 M HN 0.387 nan 8.290 nan 0.000 0.459 305 R N -0.105 120.518 120.500 0.204 0.000 2.280 305 R HA -0.024 4.309 4.340 -0.012 0.000 0.207 305 R C 1.952 178.372 176.300 0.199 0.000 1.043 305 R CA 0.499 56.796 56.100 0.329 0.000 1.006 305 R CB -0.030 30.399 30.300 0.214 0.000 0.885 305 R HN 0.354 nan 8.270 nan 0.000 0.467 306 K N 0.748 121.198 120.400 0.083 0.000 2.283 306 K HA -0.040 4.272 4.320 -0.012 0.000 0.202 306 K C 1.761 178.406 176.600 0.076 0.000 1.048 306 K CA 0.717 57.016 56.287 0.019 0.000 0.948 306 K CB 0.026 32.439 32.500 -0.145 0.000 0.742 306 K HN 0.226 nan 8.250 nan 0.000 0.458 307 L N 0.754 122.072 121.223 0.157 0.000 2.187 307 L HA -0.169 4.164 4.340 -0.012 0.000 0.213 307 L C 1.982 178.823 176.870 -0.047 0.000 1.100 307 L CA 0.906 55.747 54.840 0.002 0.000 0.765 307 L CB -0.354 41.684 42.059 -0.035 0.000 0.904 307 L HN 0.180 nan 8.230 nan 0.000 0.437 308 L N -0.853 120.331 121.223 -0.066 0.000 2.554 308 L HA 0.023 4.356 4.340 -0.012 0.000 0.226 308 L C 0.200 177.009 176.870 -0.101 0.000 1.137 308 L CA 0.127 54.873 54.840 -0.156 0.000 0.863 308 L CB -0.329 41.524 42.059 -0.344 0.000 0.985 308 L HN 0.322 nan 8.230 nan 0.000 0.451 309 N N -1.604 117.055 118.700 -0.067 0.000 2.381 309 N HA 0.285 5.017 4.740 -0.012 0.000 0.294 309 N C 0.549 176.027 175.510 -0.053 0.000 1.216 309 N CA -0.364 52.652 53.050 -0.058 0.000 0.803 309 N CB 1.845 40.306 38.487 -0.044 0.000 1.372 309 N HN -0.211 nan 8.380 nan 0.000 0.500 310 S N -2.046 113.626 115.700 -0.046 0.000 3.270 310 S HA -0.169 4.294 4.470 -0.012 0.000 0.293 310 S C 0.392 174.965 174.600 -0.045 0.000 1.278 310 S CA 1.539 59.715 58.200 -0.040 0.000 1.038 310 S CB -2.082 61.097 63.200 -0.035 0.000 1.218 310 S HN 0.901 nan 8.310 nan 0.000 0.659 311 T N -2.364 112.159 114.554 -0.052 0.000 2.952 311 T HA 0.713 5.055 4.350 -0.012 0.000 0.286 311 T C 1.272 175.963 174.700 -0.014 0.000 1.024 311 T CA -0.372 61.697 62.100 -0.052 0.000 1.029 311 T CB 1.670 70.491 68.868 -0.077 0.000 1.094 311 T HN -0.038 nan 8.240 nan 0.000 0.515 312 V N 1.486 121.409 119.914 0.015 0.000 2.453 312 V HA -0.135 3.978 4.120 -0.012 0.000 0.247 312 V C 2.880 179.017 176.094 0.070 0.000 1.048 312 V CA 1.794 64.139 62.300 0.074 0.000 1.049 312 V CB -1.040 30.834 31.823 0.085 0.000 0.672 312 V HN 0.870 nan 8.190 nan 0.000 0.457 313 V N 0.808 120.751 119.914 0.048 0.000 2.392 313 V HA -0.227 3.886 4.120 -0.012 0.000 0.249 313 V C 2.600 178.681 176.094 -0.022 0.000 1.059 313 V CA 2.059 64.378 62.300 0.033 0.000 1.051 313 V CB -1.639 30.203 31.823 0.031 0.000 0.658 313 V HN 0.682 nan 8.190 nan 0.000 0.455 314 S N 0.131 115.805 115.700 -0.043 0.000 2.399 314 S HA -0.210 4.253 4.470 -0.012 0.000 0.231 314 S C 1.996 176.524 174.600 -0.120 0.000 1.022 314 S CA 1.758 59.909 58.200 -0.083 0.000 0.983 314 S CB -0.272 62.880 63.200 -0.081 0.000 0.803 314 S HN 0.675 nan 8.310 nan 0.000 0.480 315 K N -0.156 120.154 120.400 -0.149 0.000 2.306 315 K HA 0.158 4.471 4.320 -0.012 0.000 0.200 315 K C 0.073 176.333 176.600 -0.565 0.000 1.083 315 K CA 0.306 56.384 56.287 -0.349 0.000 0.959 315 K CB 0.382 32.658 32.500 -0.373 0.000 0.994 315 K HN 0.428 nan 8.250 nan 0.000 0.492 316 H N 0.558 119.639 119.070 0.018 0.000 2.336 316 H HA 0.179 4.727 4.556 -0.012 0.000 0.230 316 H C -2.233 173.118 175.328 0.038 0.000 1.426 316 H CA -1.758 54.316 56.048 0.042 0.000 1.359 316 H CB 1.267 31.086 29.762 0.096 0.000 1.555 316 H HN 0.157 nan 8.280 nan 0.000 0.512 317 P HA -0.164 nan 4.420 nan 0.000 0.216 317 P C 1.497 178.850 177.300 0.088 0.000 1.150 317 P CA 0.883 64.014 63.100 0.051 0.000 0.843 317 P CB 0.518 32.215 31.700 -0.005 0.000 0.787 318 L N -1.359 119.917 121.223 0.089 0.000 2.478 318 L HA 0.005 4.338 4.340 -0.012 0.000 0.223 318 L C 1.876 178.834 176.870 0.147 0.000 1.140 318 L CA 0.932 55.831 54.840 0.098 0.000 0.842 318 L CB -0.423 41.672 42.059 0.060 0.000 0.953 318 L HN -0.122 nan 8.230 nan 0.000 0.452 319 K N 0.054 120.555 120.400 0.169 0.000 2.455 319 K HA 0.387 4.700 4.320 -0.012 0.000 0.206 319 K C -0.021 176.660 176.600 0.135 0.000 1.027 319 K CA 0.030 56.407 56.287 0.150 0.000 1.113 319 K CB 1.223 33.808 32.500 0.141 0.000 0.850 319 K HN 0.042 nan 8.250 nan 0.000 0.503 320 A N 0.860 123.784 122.820 0.172 0.000 2.331 320 A HA 0.577 4.889 4.320 -0.012 0.000 0.320 320 A C -0.499 177.225 177.584 0.234 0.000 1.138 320 A CA -0.538 51.601 52.037 0.170 0.000 0.790 320 A CB 1.369 20.461 19.000 0.153 0.000 1.206 320 A HN -0.041 nan 8.150 nan 0.000 0.470 321 V N 3.322 123.369 119.914 0.220 0.000 2.313 321 V HA 0.378 4.490 4.120 -0.012 0.000 0.278 321 V C 0.591 176.949 176.094 0.440 0.000 1.017 321 V CA -0.178 62.288 62.300 0.276 0.000 0.823 321 V CB 1.142 33.028 31.823 0.105 0.000 1.010 321 V HN 1.036 nan 8.190 nan 0.000 0.443 322 T N 3.151 117.938 114.554 0.388 0.000 2.897 322 T HA 0.736 5.079 4.350 -0.012 0.000 0.294 322 T C -0.619 174.401 174.700 0.533 0.000 1.004 322 T CA -0.335 62.015 62.100 0.416 0.000 1.106 322 T CB 0.968 70.008 68.868 0.288 0.000 0.949 322 T HN 0.604 nan 8.240 nan 0.000 0.520 323 F N 0.048 120.140 119.950 0.236 0.000 2.662 323 F HA 0.716 5.236 4.527 -0.012 0.000 0.312 323 F C -0.198 175.715 175.800 0.188 0.000 1.113 323 F CA -1.673 56.437 58.000 0.183 0.000 0.951 323 F CB 0.554 39.632 39.000 0.130 0.000 1.344 323 F HN 0.272 nan 8.300 nan 0.000 0.462 324 V N -0.362 119.543 119.914 -0.016 0.000 2.581 324 V HA 0.224 4.337 4.120 -0.012 0.000 0.240 324 V C -0.199 175.920 176.094 0.043 0.000 1.054 324 V CA 1.223 63.447 62.300 -0.128 0.000 1.076 324 V CB -0.232 31.262 31.823 -0.550 0.000 0.748 324 V HN 0.814 nan 8.190 nan 0.000 0.474 325 D N -0.937 119.541 120.400 0.130 0.000 2.599 325 D HA 0.404 5.036 4.640 -0.012 0.000 0.252 325 D C -1.272 174.815 176.300 -0.355 0.000 1.232 325 D CA -0.240 53.777 54.000 0.029 0.000 0.819 325 D CB 2.612 43.468 40.800 0.093 0.000 1.401 325 D HN 0.385 nan 8.370 nan 0.000 0.429 326 N N -1.573 116.707 118.700 -0.699 0.000 3.387 326 N HA 0.091 4.823 4.740 -0.012 0.000 0.322 326 N C 0.764 175.696 175.510 -0.964 0.000 1.588 326 N CA -0.410 51.916 53.050 -1.205 0.000 0.778 326 N CB 0.025 38.168 38.487 -0.574 0.000 1.883 326 N HN 0.384 nan 8.380 nan 0.000 0.628 327 H N -1.702 116.996 119.070 -0.620 0.000 2.545 327 H HA 0.143 4.692 4.556 -0.012 0.000 0.282 327 H C -0.487 174.737 175.328 -0.174 0.000 1.020 327 H CA 0.949 56.918 56.048 -0.132 0.000 1.243 327 H CB -0.159 29.673 29.762 0.116 0.000 1.377 327 H HN 0.498 nan 8.280 nan 0.000 0.581 328 D N 0.840 120.729 120.400 -0.851 0.000 2.324 328 D HA -0.051 4.582 4.640 -0.012 0.000 0.212 328 D C 1.900 177.845 176.300 -0.590 0.000 0.984 328 D CA 1.788 55.294 54.000 -0.823 0.000 0.885 328 D CB 0.166 40.335 40.800 -1.052 0.000 0.996 328 D HN 0.604 nan 8.370 nan 0.000 0.505 329 T N -1.228 113.040 114.554 -0.476 0.000 3.044 329 T HA 0.009 4.352 4.350 -0.012 0.000 0.250 329 T C 1.087 175.715 174.700 -0.120 0.000 1.081 329 T CA -0.331 61.603 62.100 -0.276 0.000 1.040 329 T CB -0.002 68.721 68.868 -0.242 0.000 0.962 329 T HN 0.161 nan 8.240 nan 0.000 0.506 330 Q N 1.539 121.286 119.800 -0.089 0.000 2.524 330 Q HA 0.273 4.605 4.340 -0.012 0.000 0.246 330 Q C -2.692 173.351 176.000 0.072 0.000 1.063 330 Q CA -1.927 53.931 55.803 0.092 0.000 0.945 330 Q CB -0.640 28.261 28.738 0.271 0.000 1.292 330 Q HN 0.078 nan 8.270 nan 0.000 0.518 331 P HA -0.049 nan 4.420 nan 0.000 0.261 331 P C 0.426 177.784 177.300 0.095 0.000 1.173 331 P CA 1.803 64.954 63.100 0.085 0.000 0.760 331 P CB 0.277 32.025 31.700 0.080 0.000 0.783 332 G N 1.074 109.891 108.800 0.028 0.000 2.205 332 G HA2 -0.216 3.736 3.960 -0.012 0.000 0.261 332 G HA3 -0.216 3.736 3.960 -0.012 0.000 0.261 332 G C 0.311 175.171 174.900 -0.068 0.000 0.980 332 G CA -0.207 44.904 45.100 0.018 0.000 0.632 332 G HN 0.499 nan 8.290 nan 0.000 0.533 333 Q N 0.303 120.007 119.800 -0.161 0.000 2.185 333 Q HA 0.585 4.918 4.340 -0.012 0.000 0.225 333 Q C 2.054 177.837 176.000 -0.362 0.000 0.983 333 Q CA 0.351 55.920 55.803 -0.390 0.000 0.950 333 Q CB 1.071 29.479 28.738 -0.549 0.000 1.176 333 Q HN 0.572 nan 8.270 nan 0.000 0.510 334 S N 0.076 115.489 115.700 -0.478 0.000 2.372 334 S HA -0.188 4.275 4.470 -0.012 0.000 0.227 334 S C 1.258 175.653 174.600 -0.342 0.000 1.044 334 S CA 1.571 59.529 58.200 -0.404 0.000 1.050 334 S CB -0.253 62.663 63.200 -0.474 0.000 0.901 334 S HN 0.555 nan 8.310 nan 0.000 0.447 335 L N 1.565 122.532 121.223 -0.427 0.000 3.062 335 L HA 0.400 4.732 4.340 -0.012 0.000 0.255 335 L C 0.472 177.217 176.870 -0.209 0.000 1.274 335 L CA -0.320 54.310 54.840 -0.351 0.000 1.047 335 L CB -0.231 41.395 42.059 -0.723 0.000 1.402 335 L HN 0.385 nan 8.230 nan 0.000 0.550 336 E N 2.287 122.377 120.200 -0.182 0.000 2.868 336 E HA -0.100 4.243 4.350 -0.012 0.000 0.246 336 E C -0.016 176.536 176.600 -0.082 0.000 0.962 336 E CA 0.527 56.860 56.400 -0.112 0.000 0.955 336 E CB 0.370 30.025 29.700 -0.076 0.000 0.903 336 E HN 0.388 nan 8.360 nan 0.000 0.524 337 S N 2.000 117.632 115.700 -0.113 0.000 2.645 337 S HA 0.072 4.535 4.470 -0.012 0.000 0.168 337 S C -0.490 173.968 174.600 -0.237 0.000 0.988 337 S CA -0.830 57.109 58.200 -0.436 0.000 1.132 337 S CB 0.276 63.271 63.200 -0.341 0.000 1.691 337 S HN 0.351 nan 8.310 nan 0.000 0.457 338 T N 2.207 116.776 114.554 0.025 0.000 2.928 338 T HA 0.262 4.605 4.350 -0.012 0.000 0.305 338 T C 0.516 175.357 174.700 0.234 0.000 1.035 338 T CA 0.001 62.190 62.100 0.148 0.000 1.145 338 T CB 0.673 69.622 68.868 0.136 0.000 0.963 338 T HN 0.445 nan 8.240 nan 0.000 0.545 339 V N 5.063 125.063 119.914 0.143 0.000 2.470 339 V HA 0.074 4.186 4.120 -0.012 0.000 0.276 339 V C 0.897 177.005 176.094 0.024 0.000 1.040 339 V CA -0.391 61.936 62.300 0.045 0.000 1.008 339 V CB 0.580 32.391 31.823 -0.020 0.000 0.990 339 V HN 0.820 nan 8.190 nan 0.000 0.477 340 Q N 2.814 122.594 119.800 -0.033 0.000 2.315 340 Q HA 0.011 4.344 4.340 -0.012 0.000 0.289 340 Q C 1.433 177.409 176.000 -0.042 0.000 1.044 340 Q CA 0.227 56.039 55.803 0.016 0.000 0.920 340 Q CB 0.499 29.314 28.738 0.129 0.000 1.214 340 Q HN 0.838 nan 8.270 nan 0.000 0.392 341 T N 2.787 117.392 114.554 0.086 0.000 2.680 341 T HA -0.221 4.122 4.350 -0.012 0.000 0.268 341 T C 1.373 176.129 174.700 0.094 0.000 1.033 341 T CA 2.022 64.177 62.100 0.093 0.000 1.152 341 T CB -0.269 68.677 68.868 0.130 0.000 0.859 341 T HN 0.840 nan 8.240 nan 0.000 0.452 342 W N 0.321 121.673 121.300 0.086 0.000 2.374 342 W HA -0.016 4.637 4.660 -0.012 0.000 0.288 342 W C 1.746 178.320 176.519 0.092 0.000 1.218 342 W CA 0.232 57.625 57.345 0.079 0.000 1.245 342 W CB -1.087 28.423 29.460 0.084 0.000 1.126 342 W HN 0.245 nan 8.180 nan 0.000 0.545 343 F N 2.384 121.693 119.950 -1.067 0.000 2.569 343 F HA 0.123 4.643 4.527 -0.012 0.000 0.295 343 F C 2.620 178.093 175.800 -0.545 0.000 1.115 343 F CA 1.291 58.621 58.000 -1.118 0.000 1.450 343 F CB -0.367 37.721 39.000 -1.519 0.000 1.107 343 F HN -0.251 nan 8.300 nan 0.000 0.563 344 K N 0.997 121.232 120.400 -0.276 0.000 2.059 344 K HA -0.196 4.117 4.320 -0.012 0.000 0.212 344 K C -0.970 175.557 176.600 -0.122 0.000 1.050 344 K CA 2.289 58.482 56.287 -0.157 0.000 0.927 344 K CB -1.194 31.321 32.500 0.024 0.000 0.714 344 K HN 0.145 nan 8.250 nan 0.000 0.447 345 P HA -0.090 nan 4.420 nan 0.000 0.221 345 P C 0.764 177.971 177.300 -0.156 0.000 1.150 345 P CA 0.863 63.938 63.100 -0.042 0.000 0.800 345 P CB 0.139 31.811 31.700 -0.047 0.000 0.787 346 L N -0.590 120.377 121.223 -0.428 0.000 2.072 346 L HA -0.055 4.277 4.340 -0.012 0.000 0.205 346 L C 2.485 179.066 176.870 -0.481 0.000 1.079 346 L CA 1.836 56.364 54.840 -0.519 0.000 0.752 346 L CB -1.822 39.631 42.059 -1.010 0.000 0.906 346 L HN -0.101 nan 8.230 nan 0.000 0.436 347 A N -1.555 120.780 122.820 -0.808 0.000 1.902 347 A HA -0.230 4.083 4.320 -0.012 0.000 0.217 347 A C 2.208 179.470 177.584 -0.536 0.000 1.181 347 A CA 1.415 52.818 52.037 -1.057 0.000 0.623 347 A CB -0.903 17.132 19.000 -1.608 0.000 0.818 347 A HN 0.385 nan 8.150 nan 0.000 0.443 348 Y N -0.057 120.095 120.300 -0.247 0.000 2.224 348 Y HA -0.086 4.456 4.550 -0.012 0.000 0.289 348 Y C 2.860 178.789 175.900 0.048 0.000 1.146 348 Y CA 0.787 58.852 58.100 -0.058 0.000 1.182 348 Y CB -0.472 37.952 38.460 -0.060 0.000 0.983 348 Y HN 0.339 nan 8.280 nan 0.000 0.524 349 A N -0.796 122.146 122.820 0.204 0.000 1.930 349 A HA -0.190 4.123 4.320 -0.012 0.000 0.217 349 A C 2.110 179.953 177.584 0.430 0.000 1.175 349 A CA 1.241 53.439 52.037 0.268 0.000 0.627 349 A CB -1.236 17.884 19.000 0.199 0.000 0.815 349 A HN 0.473 nan 8.150 nan 0.000 0.443 350 F N 1.371 121.480 119.950 0.266 0.000 2.102 350 F HA -0.182 4.338 4.527 -0.012 0.000 0.298 350 F C 2.065 177.900 175.800 0.060 0.000 1.105 350 F CA 2.116 60.221 58.000 0.175 0.000 1.239 350 F CB -0.134 39.013 39.000 0.245 0.000 0.991 350 F HN 0.350 nan 8.300 nan 0.000 0.474 351 I N -1.921 118.831 120.570 0.303 0.000 2.716 351 I HA -0.083 4.080 4.170 -0.012 0.000 0.259 351 I C 1.630 177.824 176.117 0.127 0.000 1.172 351 I CA 1.185 62.611 61.300 0.211 0.000 1.478 351 I CB -0.519 37.659 38.000 0.297 0.000 1.104 351 I HN 0.138 nan 8.210 nan 0.000 0.439 352 L N 1.312 122.633 121.223 0.164 0.000 2.307 352 L HA 0.034 4.367 4.340 -0.012 0.000 0.211 352 L C 2.407 179.326 176.870 0.083 0.000 1.099 352 L CA 1.368 56.293 54.840 0.141 0.000 0.816 352 L CB -0.368 41.799 42.059 0.181 0.000 0.952 352 L HN 0.457 nan 8.230 nan 0.000 0.455 353 T N -3.905 110.712 114.554 0.106 0.000 3.023 353 T HA 0.188 4.530 4.350 -0.012 0.000 0.253 353 T C 0.937 175.662 174.700 0.043 0.000 1.038 353 T CA -0.401 61.779 62.100 0.134 0.000 0.962 353 T CB 0.235 69.281 68.868 0.297 0.000 1.018 353 T HN 0.048 nan 8.240 nan 0.000 0.521 354 R N 1.663 122.036 120.500 -0.213 0.000 2.500 354 R HA 0.337 4.669 4.340 -0.012 0.000 0.277 354 R C 1.637 177.791 176.300 -0.243 0.000 1.026 354 R CA -0.140 55.697 56.100 -0.438 0.000 1.058 354 R CB 0.948 30.722 30.300 -0.878 0.000 1.078 354 R HN 0.534 nan 8.270 nan 0.000 0.509 355 E N 0.509 120.583 120.200 -0.209 0.000 2.150 355 E HA -0.059 4.283 4.350 -0.012 0.000 0.193 355 E C -0.154 176.381 176.600 -0.108 0.000 0.985 355 E CA 0.782 57.100 56.400 -0.137 0.000 0.814 355 E CB 0.177 29.810 29.700 -0.111 0.000 0.752 355 E HN 0.222 nan 8.360 nan 0.000 0.466 356 S N 0.257 115.878 115.700 -0.132 0.000 2.586 356 S HA 0.553 5.015 4.470 -0.012 0.000 0.274 356 S C 0.134 174.719 174.600 -0.024 0.000 1.281 356 S CA -0.006 58.148 58.200 -0.076 0.000 1.035 356 S CB 1.340 64.483 63.200 -0.095 0.000 0.962 356 S HN 0.665 nan 8.310 nan 0.000 0.512 357 G N 1.119 109.948 108.800 0.048 0.000 2.692 357 G HA2 -0.136 3.817 3.960 -0.012 0.000 0.686 357 G HA3 -0.136 3.817 3.960 -0.012 0.000 0.686 357 G C -1.406 173.621 174.900 0.211 0.000 1.243 357 G CA -0.833 44.347 45.100 0.133 0.000 0.782 357 G HN 0.666 nan 8.290 nan 0.000 0.625 358 Y N 4.036 124.400 120.300 0.106 0.000 2.593 358 Y HA 0.562 5.104 4.550 -0.013 0.000 0.331 358 Y C -1.894 174.107 175.900 0.168 0.000 0.986 358 Y CA -3.091 55.065 58.100 0.094 0.000 1.262 358 Y CB 1.130 39.631 38.460 0.069 0.000 1.098 358 Y HN 0.540 nan 8.280 nan 0.000 0.506 359 P HA 0.087 nan 4.420 nan 0.000 0.271 359 P C -1.108 176.286 177.300 0.158 0.000 1.216 359 P CA -0.072 63.163 63.100 0.225 0.000 0.776 359 P CB 1.495 33.332 31.700 0.228 0.000 0.881 360 Q N 1.978 121.933 119.800 0.259 0.000 2.330 360 Q HA 0.456 4.789 4.340 -0.012 0.000 0.269 360 Q C -1.570 174.664 176.000 0.390 0.000 1.022 360 Q CA -0.870 55.106 55.803 0.288 0.000 0.796 360 Q CB 1.681 30.644 28.738 0.374 0.000 1.271 360 Q HN 0.190 nan 8.270 nan 0.000 0.450 361 V N 4.442 124.566 119.914 0.350 0.000 2.481 361 V HA 0.361 4.474 4.120 -0.012 0.000 0.286 361 V C -0.483 175.837 176.094 0.375 0.000 1.042 361 V CA -0.577 61.955 62.300 0.386 0.000 0.928 361 V CB 1.113 33.032 31.823 0.159 0.000 0.986 361 V HN 0.721 nan 8.190 nan 0.000 0.462 362 F N 4.553 124.631 119.950 0.214 0.000 2.410 362 F HA 0.328 4.847 4.527 -0.013 0.000 0.349 362 F C 0.720 176.522 175.800 0.002 0.000 1.117 362 F CA -1.444 56.617 58.000 0.101 0.000 1.104 362 F CB 0.759 39.846 39.000 0.146 0.000 1.122 362 F HN 0.620 nan 8.300 nan 0.000 0.483 363 Y N 5.129 125.178 120.300 -0.419 0.000 2.102 363 Y HA -0.170 4.372 4.550 -0.013 0.000 0.280 363 Y C 2.133 177.539 175.900 -0.822 0.000 1.178 363 Y CA 2.399 60.141 58.100 -0.596 0.000 1.146 363 Y CB -0.563 37.591 38.460 -0.510 0.000 0.968 363 Y HN 0.693 nan 8.280 nan 0.000 0.504 364 G N -0.541 107.464 108.800 -1.324 0.000 2.450 364 G HA2 -0.268 3.685 3.960 -0.012 0.000 0.220 364 G HA3 -0.268 3.685 3.960 -0.012 0.000 0.220 364 G C 1.247 175.817 174.900 -0.549 0.000 1.130 364 G CA 1.208 45.717 45.100 -0.985 0.000 0.760 364 G HN 0.423 nan 8.290 nan 0.000 0.557 365 D N -0.074 120.051 120.400 -0.459 0.000 2.194 365 D HA 0.007 4.640 4.640 -0.012 0.000 0.204 365 D C 2.584 178.695 176.300 -0.316 0.000 0.964 365 D CA 0.422 54.340 54.000 -0.136 0.000 0.846 365 D CB -0.086 40.806 40.800 0.153 0.000 0.962 365 D HN 0.138 nan 8.370 nan 0.000 0.490 366 M N -0.441 118.829 119.600 -0.549 0.000 2.098 366 M HA -0.105 4.368 4.480 -0.012 0.000 0.262 366 M C 1.125 176.927 176.300 -0.829 0.000 1.072 366 M CA 1.343 56.155 55.300 -0.813 0.000 1.133 366 M CB -0.595 31.260 32.600 -1.242 0.000 1.344 366 M HN 0.096 nan 8.290 nan 0.000 0.414 367 Y N -0.281 119.715 120.300 -0.507 0.000 2.531 367 Y HA 0.523 5.065 4.550 -0.013 0.000 0.249 367 Y C 1.201 176.918 175.900 -0.305 0.000 1.168 367 Y CA -0.315 57.509 58.100 -0.461 0.000 1.226 367 Y CB -0.490 37.556 38.460 -0.691 0.000 1.177 367 Y HN 0.382 nan 8.280 nan 0.000 0.527 368 G N 0.948 109.650 108.800 -0.162 0.000 2.733 368 G HA2 -0.098 3.855 3.960 -0.012 0.000 0.686 368 G HA3 -0.098 3.855 3.960 -0.012 0.000 0.686 368 G C -0.142 174.744 174.900 -0.024 0.000 1.373 368 G CA -0.449 44.608 45.100 -0.071 0.000 0.838 368 G HN 0.411 nan 8.290 nan 0.000 0.588 369 T N -1.697 112.878 114.554 0.035 0.000 2.928 369 T HA 0.729 5.072 4.350 -0.012 0.000 0.284 369 T C 0.619 175.386 174.700 0.112 0.000 1.008 369 T CA -0.470 61.703 62.100 0.122 0.000 1.057 369 T CB 2.077 71.064 68.868 0.199 0.000 1.018 369 T HN 0.667 nan 8.240 nan 0.000 0.493 370 K N 1.199 121.701 120.400 0.170 0.000 2.699 370 K HA 0.312 4.624 4.320 -0.012 0.000 0.210 370 K C 1.050 177.637 176.600 -0.022 0.000 1.076 370 K CA -0.622 55.720 56.287 0.092 0.000 1.109 370 K CB 0.438 33.005 32.500 0.111 0.000 0.862 370 K HN 0.805 nan 8.250 nan 0.000 0.470 371 G N 1.418 110.079 108.800 -0.231 0.000 2.588 371 G HA2 0.017 3.969 3.960 -0.012 0.000 0.278 371 G HA3 0.017 3.969 3.960 -0.012 0.000 0.278 371 G C -0.084 174.598 174.900 -0.364 0.000 1.307 371 G CA -0.391 44.229 45.100 -0.801 0.000 1.016 371 G HN 0.326 nan 8.290 nan 0.000 0.503 372 D N -1.808 118.387 120.400 -0.342 0.000 2.755 372 D HA 0.243 4.876 4.640 -0.012 0.000 0.257 372 D C 0.841 177.068 176.300 -0.122 0.000 1.291 372 D CA -0.314 53.586 54.000 -0.167 0.000 0.836 372 D CB 0.298 41.030 40.800 -0.114 0.000 1.059 372 D HN 0.374 nan 8.370 nan 0.000 0.486 373 S N -0.772 114.852 115.700 -0.127 0.000 2.693 373 S HA 0.199 4.661 4.470 -0.012 0.000 0.276 373 S C 0.748 175.324 174.600 -0.041 0.000 1.192 373 S CA -0.749 57.409 58.200 -0.070 0.000 0.994 373 S CB 1.455 64.621 63.200 -0.057 0.000 1.012 373 S HN 0.147 nan 8.310 nan 0.000 0.550 374 Q N 0.216 120.005 119.800 -0.018 0.000 2.222 374 Q HA 0.157 4.489 4.340 -0.012 0.000 0.206 374 Q C 0.486 176.492 176.000 0.010 0.000 0.877 374 Q CA -0.053 55.746 55.803 -0.005 0.000 0.958 374 Q CB 0.139 28.876 28.738 -0.001 0.000 1.075 374 Q HN 0.801 nan 8.270 nan 0.000 0.483 375 R N -0.763 119.744 120.500 0.013 0.000 2.668 375 R HA 0.274 4.606 4.340 -0.012 0.000 0.435 375 R C -0.529 175.796 176.300 0.041 0.000 1.059 375 R CA -0.385 55.736 56.100 0.034 0.000 1.073 375 R CB 0.514 30.840 30.300 0.044 0.000 1.401 375 R HN -0.124 nan 8.270 nan 0.000 0.590 376 E N 1.590 121.806 120.200 0.026 0.000 2.404 376 E HA 0.118 4.461 4.350 -0.012 0.000 0.261 376 E C 0.255 176.890 176.600 0.058 0.000 1.074 376 E CA -0.181 56.241 56.400 0.037 0.000 0.917 376 E CB 1.266 30.972 29.700 0.010 0.000 0.965 376 E HN 0.285 nan 8.360 nan 0.000 0.433 377 I N 4.672 125.289 120.570 0.079 0.000 2.471 377 I HA 0.063 4.226 4.170 -0.012 0.000 0.286 377 I C -1.732 174.407 176.117 0.037 0.000 1.079 377 I CA -1.503 59.843 61.300 0.075 0.000 1.398 377 I CB 0.493 38.556 38.000 0.106 0.000 1.403 377 I HN 0.124 nan 8.210 nan 0.000 0.530 378 P HA 0.176 nan 4.420 nan 0.000 0.278 378 P C -0.842 176.443 177.300 -0.024 0.000 1.258 378 P CA -0.619 62.487 63.100 0.009 0.000 0.811 378 P CB 0.937 32.650 31.700 0.022 0.000 1.063 379 A N 2.429 125.225 122.820 -0.039 0.000 2.476 379 A HA 0.126 4.439 4.320 -0.012 0.000 0.275 379 A C 0.854 178.382 177.584 -0.094 0.000 1.133 379 A CA 0.027 52.011 52.037 -0.089 0.000 0.797 379 A CB -0.959 18.004 19.000 -0.061 0.000 1.081 379 A HN 0.421 nan 8.150 nan 0.000 0.510 380 L N 2.949 124.087 121.223 -0.143 0.000 2.628 380 L HA 0.110 4.442 4.340 -0.012 0.000 0.229 380 L C 2.095 178.848 176.870 -0.194 0.000 1.137 380 L CA 0.789 55.555 54.840 -0.124 0.000 0.909 380 L CB -1.227 40.774 42.059 -0.098 0.000 1.137 380 L HN 0.968 nan 8.230 nan 0.000 0.470 381 K N -0.131 120.096 120.400 -0.288 0.000 2.097 381 K HA -0.264 4.048 4.320 -0.012 0.000 0.214 381 K C 1.810 178.230 176.600 -0.300 0.000 1.052 381 K CA 1.775 57.842 56.287 -0.367 0.000 0.932 381 K CB 0.014 32.253 32.500 -0.435 0.000 0.716 381 K HN 0.357 nan 8.250 nan 0.000 0.455 382 H N 0.105 119.127 119.070 -0.080 0.000 2.491 382 H HA -0.013 4.536 4.556 -0.012 0.000 0.290 382 H C 1.799 177.096 175.328 -0.052 0.000 1.050 382 H CA 1.023 57.043 56.048 -0.047 0.000 1.309 382 H CB 0.295 30.042 29.762 -0.025 0.000 1.392 382 H HN 0.241 nan 8.280 nan 0.000 0.554 383 K N 0.335 120.747 120.400 0.020 0.000 2.211 383 K HA 0.088 4.401 4.320 -0.012 0.000 0.201 383 K C 2.240 178.799 176.600 -0.068 0.000 1.052 383 K CA 0.274 56.554 56.287 -0.012 0.000 0.973 383 K CB 0.308 32.798 32.500 -0.017 0.000 0.766 383 K HN 0.296 nan 8.250 nan 0.000 0.466 384 I N 1.132 121.612 120.570 -0.149 0.000 2.480 384 I HA -0.131 4.032 4.170 -0.012 0.000 0.251 384 I C 1.982 178.009 176.117 -0.149 0.000 1.124 384 I CA 0.712 61.873 61.300 -0.231 0.000 1.444 384 I CB -0.186 37.541 38.000 -0.455 0.000 1.098 384 I HN 0.130 nan 8.210 nan 0.000 0.428 385 E N 1.118 121.247 120.200 -0.118 0.000 2.114 385 E HA -0.241 4.102 4.350 -0.012 0.000 0.199 385 E C -0.613 176.008 176.600 0.034 0.000 1.008 385 E CA 1.676 58.047 56.400 -0.048 0.000 0.810 385 E CB -1.003 28.691 29.700 -0.010 0.000 0.739 385 E HN 0.439 nan 8.360 nan 0.000 0.456 386 P HA -0.131 nan 4.420 nan 0.000 0.218 386 P C 1.119 178.431 177.300 0.019 0.000 1.149 386 P CA 1.119 64.238 63.100 0.032 0.000 0.817 386 P CB 0.023 31.728 31.700 0.008 0.000 0.785 387 I N -1.858 118.714 120.570 0.002 0.000 2.439 387 I HA -0.146 4.017 4.170 -0.012 0.000 0.251 387 I C 2.143 178.285 176.117 0.043 0.000 1.139 387 I CA 1.020 62.332 61.300 0.020 0.000 1.438 387 I CB -0.635 37.382 38.000 0.029 0.000 1.085 387 I HN -0.081 nan 8.210 nan 0.000 0.427 388 L N 0.931 122.171 121.223 0.027 0.000 2.056 388 L HA -0.181 4.152 4.340 -0.012 0.000 0.207 388 L C 2.669 179.578 176.870 0.065 0.000 1.078 388 L CA 1.392 56.257 54.840 0.042 0.000 0.749 388 L CB -0.475 41.598 42.059 0.024 0.000 0.901 388 L HN 0.204 nan 8.230 nan 0.000 0.433 389 K N 0.332 120.781 120.400 0.082 0.000 2.097 389 K HA -0.152 4.161 4.320 -0.012 0.000 0.205 389 K C 2.135 178.831 176.600 0.160 0.000 1.050 389 K CA 1.177 57.523 56.287 0.099 0.000 0.938 389 K CB -0.045 32.525 32.500 0.116 0.000 0.718 389 K HN 0.254 nan 8.250 nan 0.000 0.442 390 A N 1.390 124.303 122.820 0.155 0.000 1.933 390 A HA -0.188 4.125 4.320 -0.012 0.000 0.218 390 A C 2.117 179.797 177.584 0.159 0.000 1.175 390 A CA 1.604 53.764 52.037 0.207 0.000 0.628 390 A CB -0.510 18.520 19.000 0.051 0.000 0.814 390 A HN 0.387 nan 8.150 nan 0.000 0.444 391 R N -0.230 120.318 120.500 0.080 0.000 2.062 391 R HA -0.096 4.237 4.340 -0.012 0.000 0.229 391 R C 2.284 178.583 176.300 -0.001 0.000 1.128 391 R CA 1.719 57.827 56.100 0.012 0.000 0.960 391 R CB -0.284 30.033 30.300 0.028 0.000 0.855 391 R HN 0.498 nan 8.270 nan 0.000 0.432 392 K N 0.072 120.502 120.400 0.049 0.000 2.057 392 K HA -0.193 4.119 4.320 -0.012 0.000 0.207 392 K C 1.651 178.317 176.600 0.110 0.000 1.049 392 K CA 1.979 58.306 56.287 0.066 0.000 0.931 392 K CB 0.134 32.646 32.500 0.020 0.000 0.714 392 K HN 0.326 nan 8.250 nan 0.000 0.440 393 Q N -2.113 117.681 119.800 -0.009 0.000 2.350 393 Q HA 0.049 4.381 4.340 -0.012 0.000 0.225 393 Q C 0.639 176.393 176.000 -0.410 0.000 0.878 393 Q CA 0.228 55.868 55.803 -0.271 0.000 0.935 393 Q CB 0.665 29.041 28.738 -0.603 0.000 1.099 393 Q HN 0.328 nan 8.270 nan 0.000 0.527 394 Y N -0.970 119.423 120.300 0.154 0.000 2.512 394 Y HA 0.396 4.940 4.550 -0.011 0.000 0.268 394 Y C 0.886 176.826 175.900 0.067 0.000 1.102 394 Y CA -0.354 57.802 58.100 0.093 0.000 1.261 394 Y CB 0.624 39.033 38.460 -0.084 0.000 1.250 394 Y HN -0.100 nan 8.280 nan 0.000 0.506 395 A N 1.014 123.829 122.820 -0.009 0.000 3.030 395 A HA 0.363 4.676 4.320 -0.012 0.000 0.273 395 A C -1.245 175.968 177.584 -0.619 0.000 1.841 395 A CA 0.446 52.350 52.037 -0.221 0.000 1.479 395 A CB -1.800 17.078 19.000 -0.204 0.000 1.048 395 A HN 0.373 nan 8.150 nan 0.000 0.612 396 Y N -0.202 120.129 120.300 0.051 0.000 2.609 396 Y HA 0.629 5.172 4.550 -0.013 0.000 0.342 396 Y C 0.789 176.715 175.900 0.043 0.000 1.058 396 Y CA -0.169 57.949 58.100 0.030 0.000 1.055 396 Y CB 1.573 40.039 38.460 0.009 0.000 1.292 396 Y HN 1.083 nan 8.280 nan 0.000 0.476 397 G N 0.421 109.333 108.800 0.187 0.000 2.796 397 G HA2 0.221 4.173 3.960 -0.012 0.000 0.571 397 G HA3 0.221 4.173 3.960 -0.012 0.000 0.571 397 G C -0.499 174.437 174.900 0.059 0.000 1.370 397 G CA -0.722 44.449 45.100 0.119 0.000 0.856 397 G HN 1.256 nan 8.290 nan 0.000 0.538 398 A N 0.033 122.875 122.820 0.038 0.000 2.565 398 A HA 0.486 4.798 4.320 -0.012 0.000 0.237 398 A C 0.729 178.236 177.584 -0.128 0.000 1.053 398 A CA 1.715 53.719 52.037 -0.055 0.000 0.755 398 A CB 0.403 19.376 19.000 -0.045 0.000 0.980 398 A HN 1.235 nan 8.150 nan 0.000 0.506 399 Q N 1.297 120.964 119.800 -0.221 0.000 2.309 399 Q HA 0.428 4.761 4.340 -0.012 0.000 0.264 399 Q C -1.287 174.492 176.000 -0.368 0.000 1.008 399 Q CA -0.583 55.126 55.803 -0.156 0.000 0.853 399 Q CB 0.888 29.589 28.738 -0.062 0.000 1.314 399 Q HN 0.882 nan 8.270 nan 0.000 0.448 400 H N 2.728 121.889 119.070 0.152 0.000 2.547 400 H HA 0.307 4.856 4.556 -0.012 0.000 0.342 400 H C -1.231 174.156 175.328 0.098 0.000 1.048 400 H CA -0.754 55.339 56.048 0.075 0.000 1.204 400 H CB 1.698 31.535 29.762 0.126 0.000 1.493 400 H HN 0.621 nan 8.280 nan 0.000 0.511 401 D N 2.077 122.507 120.400 0.051 0.000 2.175 401 D HA 0.189 4.822 4.640 -0.012 0.000 0.248 401 D C -0.396 175.890 176.300 -0.023 0.000 1.047 401 D CA -0.112 54.039 54.000 0.251 0.000 0.883 401 D CB 1.191 42.148 40.800 0.261 0.000 1.180 401 D HN 0.473 nan 8.370 nan 0.000 0.438 402 Y N 1.435 122.034 120.300 0.499 0.000 2.535 402 Y HA 0.266 4.808 4.550 -0.012 0.000 0.351 402 Y C -0.383 175.648 175.900 0.218 0.000 1.050 402 Y CA -0.619 57.669 58.100 0.314 0.000 1.168 402 Y CB 0.154 38.730 38.460 0.193 0.000 1.116 402 Y HN 0.224 nan 8.280 nan 0.000 0.654 403 F N 1.437 121.570 119.950 0.304 0.000 2.753 403 F HA 0.218 4.737 4.527 -0.012 0.000 0.314 403 F C 0.443 176.381 175.800 0.229 0.000 1.215 403 F CA -1.162 57.006 58.000 0.279 0.000 1.243 403 F CB 0.037 39.181 39.000 0.239 0.000 1.400 403 F HN 0.342 nan 8.300 nan 0.000 0.548 404 D N -2.089 118.513 120.400 0.336 0.000 2.363 404 D HA 0.021 4.654 4.640 -0.012 0.000 0.214 404 D C 0.363 176.845 176.300 0.303 0.000 1.093 404 D CA 0.272 54.445 54.000 0.288 0.000 0.837 404 D CB -0.202 40.764 40.800 0.277 0.000 0.948 404 D HN 0.342 nan 8.370 nan 0.000 0.507 405 H N -0.779 118.394 119.070 0.171 0.000 2.851 405 H HA 0.157 4.705 4.556 -0.012 0.000 0.372 405 H C -0.083 175.357 175.328 0.186 0.000 1.158 405 H CA -0.552 55.593 56.048 0.162 0.000 1.159 405 H CB 1.892 31.733 29.762 0.132 0.000 1.757 405 H HN -0.021 nan 8.280 nan 0.000 0.546 406 H N 2.640 121.421 119.070 -0.483 0.000 2.421 406 H HA -0.103 4.445 4.556 -0.012 0.000 0.298 406 H C 0.513 175.776 175.328 -0.108 0.000 1.087 406 H CA 2.431 58.322 56.048 -0.263 0.000 1.330 406 H CB 0.648 30.238 29.762 -0.285 0.000 1.388 406 H HN 0.585 nan 8.280 nan 0.000 0.526 407 D N -0.131 120.285 120.400 0.027 0.000 2.725 407 D HA 0.051 4.684 4.640 -0.012 0.000 0.269 407 D C 0.514 177.020 176.300 0.344 0.000 1.018 407 D CA 0.315 54.492 54.000 0.294 0.000 0.956 407 D CB 0.500 41.532 40.800 0.386 0.000 1.141 407 D HN 0.345 nan 8.370 nan 0.000 0.478 408 I N 2.253 123.131 120.570 0.513 0.000 2.321 408 I HA 0.285 4.448 4.170 -0.012 0.000 0.291 408 I C -0.686 175.527 176.117 0.160 0.000 0.998 408 I CA -0.532 60.918 61.300 0.250 0.000 1.227 408 I CB 1.053 39.126 38.000 0.122 0.000 1.368 408 I HN -0.225 nan 8.210 nan 0.000 0.466 409 V N 3.987 123.917 119.914 0.027 0.000 3.102 409 V HA 1.096 5.209 4.120 -0.012 0.000 0.312 409 V C -0.198 175.765 176.094 -0.219 0.000 1.135 409 V CA -0.022 62.172 62.300 -0.176 0.000 1.022 409 V CB 1.170 32.692 31.823 -0.502 0.000 1.056 409 V HN 0.977 nan 8.190 nan 0.000 0.436 410 G N 0.598 109.264 108.800 -0.223 0.000 2.548 410 G HA2 0.769 4.722 3.960 -0.012 0.000 0.301 410 G HA3 0.769 4.722 3.960 -0.012 0.000 0.301 410 G C -1.977 173.067 174.900 0.240 0.000 1.349 410 G CA -0.095 44.846 45.100 -0.264 0.000 0.792 410 G HN 2.085 nan 8.290 nan 0.000 0.481 411 W N -1.099 120.309 121.300 0.180 0.000 3.153 411 W HA 0.713 5.365 4.660 -0.012 0.000 0.316 411 W C -0.444 176.180 176.519 0.176 0.000 1.255 411 W CA -0.669 56.850 57.345 0.290 0.000 1.192 411 W CB 0.740 30.346 29.460 0.243 0.000 1.400 411 W HN 0.937 nan 8.180 nan 0.000 0.568 412 T N -0.264 114.546 114.554 0.427 0.000 2.916 412 T HA 0.808 5.151 4.350 -0.012 0.000 0.292 412 T C -0.890 173.992 174.700 0.304 0.000 1.055 412 T CA -1.122 61.135 62.100 0.261 0.000 1.009 412 T CB 2.121 71.116 68.868 0.212 0.000 1.118 412 T HN 0.617 nan 8.240 nan 0.000 0.497 413 R N 1.363 122.001 120.500 0.230 0.000 2.483 413 R HA 0.332 4.665 4.340 -0.012 0.000 0.303 413 R C 0.491 176.912 176.300 0.202 0.000 0.987 413 R CA -0.535 55.676 56.100 0.184 0.000 0.881 413 R CB 1.488 31.872 30.300 0.141 0.000 1.177 413 R HN 0.890 nan 8.270 nan 0.000 0.451 414 E N 1.246 121.556 120.200 0.184 0.000 2.409 414 E HA 0.027 4.370 4.350 -0.012 0.000 0.198 414 E C 0.614 177.322 176.600 0.179 0.000 1.024 414 E CA 0.680 57.179 56.400 0.165 0.000 0.861 414 E CB 0.154 29.941 29.700 0.145 0.000 0.788 414 E HN 0.909 nan 8.360 nan 0.000 0.521 415 G N 1.650 110.560 108.800 0.183 0.000 2.781 415 G HA2 -0.199 3.754 3.960 -0.012 0.000 0.683 415 G HA3 -0.199 3.754 3.960 -0.012 0.000 0.683 415 G C -1.206 173.785 174.900 0.152 0.000 1.390 415 G CA -0.286 44.929 45.100 0.192 0.000 0.850 415 G HN 0.166 nan 8.290 nan 0.000 0.557 416 D N -0.968 119.505 120.400 0.122 0.000 2.787 416 D HA 0.621 5.254 4.640 -0.012 0.000 0.246 416 D C 1.610 177.907 176.300 -0.005 0.000 1.150 416 D CA 0.390 54.425 54.000 0.058 0.000 0.864 416 D CB 1.567 42.401 40.800 0.056 0.000 1.481 416 D HN 0.795 nan 8.370 nan 0.000 0.509 417 S N 1.583 117.286 115.700 0.005 0.000 2.423 417 S HA -0.266 4.197 4.470 -0.012 0.000 0.238 417 S C 1.866 176.436 174.600 -0.051 0.000 1.028 417 S CA 1.560 59.754 58.200 -0.011 0.000 1.000 417 S CB -0.574 62.628 63.200 0.003 0.000 0.797 417 S HN 0.507 nan 8.310 nan 0.000 0.487 418 S N 0.834 116.488 115.700 -0.076 0.000 2.399 418 S HA 0.025 4.487 4.470 -0.012 0.000 0.231 418 S C 0.670 175.161 174.600 -0.183 0.000 1.022 418 S CA 0.599 58.730 58.200 -0.114 0.000 0.983 418 S CB -0.649 62.478 63.200 -0.120 0.000 0.803 418 S HN 0.363 nan 8.310 nan 0.000 0.480 419 V N 2.393 122.157 119.914 -0.249 0.000 2.350 419 V HA 0.713 4.826 4.120 -0.012 0.000 0.285 419 V C 0.453 176.430 176.094 -0.195 0.000 1.014 419 V CA -0.946 61.155 62.300 -0.332 0.000 0.831 419 V CB 0.454 31.850 31.823 -0.712 0.000 1.000 419 V HN 0.593 nan 8.190 nan 0.000 0.433 420 A N 4.139 126.870 122.820 -0.149 0.000 2.540 420 A HA 0.246 4.559 4.320 -0.012 0.000 0.239 420 A C 1.047 178.589 177.584 -0.070 0.000 1.061 420 A CA 0.766 52.752 52.037 -0.084 0.000 0.758 420 A CB -0.746 18.212 19.000 -0.070 0.000 0.991 420 A HN 1.220 nan 8.150 nan 0.000 0.502 421 N N -0.121 118.586 118.700 0.012 0.000 2.713 421 N HA -0.227 4.505 4.740 -0.012 0.000 0.251 421 N C 0.242 175.835 175.510 0.138 0.000 1.117 421 N CA 0.656 53.758 53.050 0.088 0.000 0.770 421 N CB -1.743 36.812 38.487 0.115 0.000 1.137 421 N HN 0.993 nan 8.380 nan 0.000 0.566 422 S N -0.104 115.644 115.700 0.079 0.000 2.589 422 S HA 0.600 5.063 4.470 -0.012 0.000 0.265 422 S C 0.859 175.577 174.600 0.197 0.000 1.342 422 S CA 0.064 58.361 58.200 0.161 0.000 1.005 422 S CB 1.799 65.083 63.200 0.140 0.000 0.909 422 S HN 0.980 nan 8.310 nan 0.000 0.555 423 G N -0.034 108.883 108.800 0.195 0.000 2.535 423 G HA2 0.465 4.417 3.960 -0.012 0.000 0.662 423 G HA3 0.465 4.417 3.960 -0.012 0.000 0.662 423 G C -1.449 173.331 174.900 -0.200 0.000 1.417 423 G CA -0.519 44.648 45.100 0.111 0.000 0.866 423 G HN 1.898 nan 8.290 nan 0.000 0.647 424 L N -1.376 119.798 121.223 -0.082 0.000 2.775 424 L HA 1.055 5.388 4.340 -0.012 0.000 0.263 424 L C -0.329 176.558 176.870 0.028 0.000 1.017 424 L CA -0.762 53.928 54.840 -0.250 0.000 0.891 424 L CB 1.385 43.328 42.059 -0.193 0.000 1.482 424 L HN 2.357 nan 8.230 nan 0.000 0.410 425 A N 0.819 123.577 122.820 -0.103 0.000 2.357 425 A HA 1.004 5.317 4.320 -0.012 0.000 0.295 425 A C -0.497 176.828 177.584 -0.431 0.000 1.121 425 A CA 0.097 51.899 52.037 -0.392 0.000 0.742 425 A CB 1.084 19.387 19.000 -1.161 0.000 1.181 425 A HN 1.626 nan 8.150 nan 0.000 0.454 426 A N 1.741 124.200 122.820 -0.602 0.000 2.337 426 A HA 0.891 5.204 4.320 -0.012 0.000 0.331 426 A C -1.219 175.914 177.584 -0.752 0.000 1.137 426 A CA -0.492 51.111 52.037 -0.724 0.000 0.807 426 A CB 1.159 19.503 19.000 -1.092 0.000 1.250 426 A HN 1.298 nan 8.150 nan 0.000 0.468 427 L N 1.886 122.807 121.223 -0.504 0.000 2.505 427 L HA 0.666 4.998 4.340 -0.012 0.000 0.266 427 L C -0.920 175.825 176.870 -0.208 0.000 0.954 427 L CA -0.159 54.487 54.840 -0.324 0.000 0.852 427 L CB 1.793 43.786 42.059 -0.110 0.000 1.282 427 L HN 0.740 nan 8.230 nan 0.000 0.403 428 I N -0.075 120.415 120.570 -0.134 0.000 2.730 428 I HA 0.867 5.030 4.170 -0.012 0.000 0.298 428 I C -0.826 175.337 176.117 0.076 0.000 1.089 428 I CA -0.495 60.794 61.300 -0.018 0.000 1.041 428 I CB 2.500 40.517 38.000 0.029 0.000 1.235 428 I HN 0.557 nan 8.210 nan 0.000 0.423 429 T N 1.955 116.587 114.554 0.130 0.000 2.993 429 T HA 0.269 4.612 4.350 -0.012 0.000 0.312 429 T C -0.177 174.726 174.700 0.338 0.000 1.115 429 T CA -0.401 61.830 62.100 0.219 0.000 1.027 429 T CB 1.498 70.478 68.868 0.187 0.000 1.116 429 T HN 0.884 nan 8.240 nan 0.000 0.464 430 D N 2.558 123.211 120.400 0.422 0.000 2.360 430 D HA 0.217 4.849 4.640 -0.012 0.000 0.210 430 D C 1.028 177.565 176.300 0.396 0.000 1.047 430 D CA 0.065 54.433 54.000 0.614 0.000 0.854 430 D CB 0.160 41.324 40.800 0.607 0.000 0.936 430 D HN 0.605 nan 8.370 nan 0.000 0.514 431 G N 0.762 109.736 108.800 0.290 0.000 3.099 431 G HA2 0.453 4.406 3.960 -0.012 0.000 0.151 431 G HA3 0.453 4.406 3.960 -0.012 0.000 0.151 431 G C -2.528 172.465 174.900 0.154 0.000 1.265 431 G CA -0.943 44.276 45.100 0.199 0.000 0.981 431 G HN 0.022 nan 8.290 nan 0.000 0.601 432 P HA 0.245 nan 4.420 nan 0.000 0.274 432 P C 0.382 177.749 177.300 0.112 0.000 1.246 432 P CA 0.093 63.255 63.100 0.104 0.000 0.795 432 P CB 0.778 32.533 31.700 0.091 0.000 1.006 433 G N -0.765 108.090 108.800 0.091 0.000 2.611 433 G HA2 0.524 4.477 3.960 -0.012 0.000 0.273 433 G HA3 0.524 4.477 3.960 -0.012 0.000 0.273 433 G C 0.035 174.980 174.900 0.076 0.000 1.305 433 G CA 0.039 45.194 45.100 0.093 0.000 1.010 433 G HN 0.816 nan 8.290 nan 0.000 0.509 434 G N -2.341 106.503 108.800 0.074 0.000 2.325 434 G HA2 0.670 4.623 3.960 -0.012 0.000 0.295 434 G HA3 0.670 4.623 3.960 -0.012 0.000 0.295 434 G C -1.169 173.700 174.900 -0.051 0.000 1.274 434 G CA 0.276 45.388 45.100 0.020 0.000 0.857 434 G HN 1.687 nan 8.290 nan 0.000 0.499 435 A N -0.593 122.103 122.820 -0.207 0.000 2.485 435 A HA 0.982 5.295 4.320 -0.012 0.000 0.292 435 A C -0.625 176.799 177.584 -0.266 0.000 1.147 435 A CA -0.382 51.371 52.037 -0.473 0.000 0.750 435 A CB 2.232 20.653 19.000 -0.966 0.000 1.331 435 A HN 1.184 nan 8.150 nan 0.000 0.419 436 K N 0.537 120.799 120.400 -0.231 0.000 2.561 436 K HA 0.358 4.671 4.320 -0.012 0.000 0.254 436 K C -1.307 175.238 176.600 -0.092 0.000 0.942 436 K CA -0.490 55.718 56.287 -0.132 0.000 0.818 436 K CB 1.530 33.968 32.500 -0.102 0.000 1.306 436 K HN 0.765 nan 8.250 nan 0.000 0.435 437 R N 4.136 124.605 120.500 -0.052 0.000 2.265 437 R HA 0.404 4.736 4.340 -0.012 0.000 0.314 437 R C -0.345 176.033 176.300 0.130 0.000 1.053 437 R CA -0.056 56.085 56.100 0.068 0.000 0.931 437 R CB 0.899 31.246 30.300 0.079 0.000 1.024 437 R HN 0.507 nan 8.270 nan 0.000 0.457 438 M N 2.658 122.325 119.600 0.111 0.000 2.457 438 M HA 0.215 4.687 4.480 -0.012 0.000 0.300 438 M C -1.123 174.915 176.300 -0.437 0.000 1.141 438 M CA -1.109 53.967 55.300 -0.374 0.000 0.901 438 M CB 2.212 34.496 32.600 -0.526 0.000 1.687 438 M HN 0.419 nan 8.290 nan 0.000 0.449 439 Y N 1.794 121.462 120.300 -1.052 0.000 2.436 439 Y HA 0.287 4.830 4.550 -0.012 0.000 0.336 439 Y C 0.116 175.648 175.900 -0.613 0.000 1.049 439 Y CA 0.139 57.390 58.100 -1.415 0.000 1.294 439 Y CB 0.826 38.385 38.460 -1.502 0.000 1.179 439 Y HN 0.468 nan 8.280 nan 0.000 0.520 440 V N 4.920 124.185 119.914 -1.082 0.000 3.528 440 V HA 0.343 4.455 4.120 -0.012 0.000 0.294 440 V C 0.431 176.094 176.094 -0.717 0.000 1.404 440 V CA 0.692 62.591 62.300 -0.669 0.000 1.065 440 V CB -0.248 31.276 31.823 -0.500 0.000 0.904 440 V HN 1.167 nan 8.190 nan 0.000 0.435 441 G N 0.937 108.891 108.800 -1.410 0.000 3.448 441 G HA2 -0.140 3.812 3.960 -0.012 0.000 0.685 441 G HA3 -0.140 3.812 3.960 -0.012 0.000 0.685 441 G C 0.381 175.126 174.900 -0.259 0.000 1.151 441 G CA 0.031 44.727 45.100 -0.673 0.000 1.023 441 G HN 0.114 nan 8.290 nan 0.000 0.499 442 R N 1.707 122.235 120.500 0.047 0.000 2.211 442 R HA -0.184 4.149 4.340 -0.012 0.000 0.240 442 R C 2.377 178.713 176.300 0.060 0.000 1.144 442 R CA 2.470 58.641 56.100 0.118 0.000 0.992 442 R CB -0.197 30.224 30.300 0.201 0.000 0.869 442 R HN 0.879 nan 8.270 nan 0.000 0.462 443 Q N -0.633 119.199 119.800 0.054 0.000 2.291 443 Q HA -0.045 4.287 4.340 -0.012 0.000 0.205 443 Q C 0.949 176.986 176.000 0.061 0.000 0.970 443 Q CA 1.236 57.077 55.803 0.063 0.000 0.876 443 Q CB -0.092 28.690 28.738 0.074 0.000 0.935 443 Q HN 0.271 nan 8.270 nan 0.000 0.455 444 N N 0.663 119.381 118.700 0.031 0.000 2.280 444 N HA 0.187 4.919 4.740 -0.012 0.000 0.192 444 N C -0.125 175.371 175.510 -0.023 0.000 1.109 444 N CA 0.489 53.570 53.050 0.051 0.000 0.855 444 N CB 0.337 38.861 38.487 0.061 0.000 0.974 444 N HN 0.259 nan 8.380 nan 0.000 0.482 445 A N 0.392 123.196 122.820 -0.027 0.000 2.603 445 A HA 0.318 4.630 4.320 -0.012 0.000 0.235 445 A C 1.518 179.093 177.584 -0.015 0.000 1.035 445 A CA 1.110 53.130 52.037 -0.029 0.000 0.755 445 A CB -0.412 18.598 19.000 0.016 0.000 0.954 445 A HN 0.489 nan 8.150 nan 0.000 0.511 446 G N 1.385 110.163 108.800 -0.037 0.000 2.205 446 G HA2 -0.240 3.713 3.960 -0.012 0.000 0.261 446 G HA3 -0.240 3.713 3.960 -0.012 0.000 0.261 446 G C 0.104 175.005 174.900 0.003 0.000 0.980 446 G CA 0.709 45.801 45.100 -0.014 0.000 0.632 446 G HN 0.956 nan 8.290 nan 0.000 0.533 447 E N 0.489 120.687 120.200 -0.003 0.000 2.349 447 E HA 0.498 4.841 4.350 -0.012 0.000 0.265 447 E C -0.253 176.389 176.600 0.071 0.000 1.064 447 E CA 0.141 56.597 56.400 0.093 0.000 0.886 447 E CB 0.719 30.566 29.700 0.246 0.000 1.036 447 E HN 0.102 nan 8.360 nan 0.000 0.413 448 T N 2.293 116.980 114.554 0.221 0.000 2.772 448 T HA 0.236 4.578 4.350 -0.012 0.000 0.288 448 T C -1.083 173.916 174.700 0.497 0.000 0.994 448 T CA -0.660 61.580 62.100 0.233 0.000 0.951 448 T CB 0.162 69.124 68.868 0.157 0.000 0.933 448 T HN 0.252 nan 8.240 nan 0.000 0.447 449 W N 3.105 124.480 121.300 0.126 0.000 2.516 449 W HA 0.521 5.174 4.660 -0.012 0.000 0.343 449 W C 0.505 177.206 176.519 0.303 0.000 1.094 449 W CA -1.001 56.455 57.345 0.185 0.000 1.250 449 W CB 0.545 30.136 29.460 0.220 0.000 1.308 449 W HN 0.763 nan 8.180 nan 0.000 0.588 450 H N -1.301 117.989 119.070 0.367 0.000 2.768 450 H HA 0.360 4.908 4.556 -0.012 0.000 0.371 450 H C -0.979 174.372 175.328 0.038 0.000 1.151 450 H CA -0.999 55.207 56.048 0.264 0.000 1.165 450 H CB 1.446 31.271 29.762 0.105 0.000 1.722 450 H HN 0.154 nan 8.280 nan 0.000 0.543 451 D N 3.030 123.322 120.400 -0.180 0.000 2.349 451 D HA -0.049 4.584 4.640 -0.012 0.000 0.266 451 D C 1.034 177.163 176.300 -0.284 0.000 1.293 451 D CA 0.071 53.726 54.000 -0.576 0.000 0.926 451 D CB 0.263 40.721 40.800 -0.571 0.000 1.090 451 D HN 0.718 nan 8.370 nan 0.000 0.502 452 I N 3.037 123.348 120.570 -0.431 0.000 2.493 452 I HA -0.250 3.913 4.170 -0.012 0.000 0.254 452 I C 1.868 177.925 176.117 -0.101 0.000 1.160 452 I CA 1.329 62.486 61.300 -0.237 0.000 1.445 452 I CB 0.112 37.922 38.000 -0.317 0.000 1.086 452 I HN 0.515 nan 8.210 nan 0.000 0.433 453 T N -2.301 112.166 114.554 -0.146 0.000 3.055 453 T HA 0.086 4.429 4.350 -0.012 0.000 0.265 453 T C 1.611 176.281 174.700 -0.051 0.000 1.111 453 T CA 0.643 62.691 62.100 -0.086 0.000 1.118 453 T CB -0.128 68.678 68.868 -0.102 0.000 0.909 453 T HN 0.562 nan 8.240 nan 0.000 0.501 454 G N 1.668 110.437 108.800 -0.052 0.000 2.168 454 G HA2 -0.334 3.619 3.960 -0.012 0.000 0.263 454 G HA3 -0.334 3.619 3.960 -0.012 0.000 0.263 454 G C 0.922 175.809 174.900 -0.022 0.000 0.977 454 G CA 0.397 45.489 45.100 -0.014 0.000 0.659 454 G HN 0.512 nan 8.290 nan 0.000 0.533 455 N N -0.101 118.571 118.700 -0.046 0.000 2.244 455 N HA -0.021 4.712 4.740 -0.012 0.000 0.183 455 N C 1.113 176.621 175.510 -0.004 0.000 1.016 455 N CA 0.984 54.020 53.050 -0.023 0.000 0.866 455 N CB -0.042 38.428 38.487 -0.029 0.000 0.980 455 N HN 0.409 nan 8.380 nan 0.000 0.430 456 R N 0.047 120.538 120.500 -0.016 0.000 2.514 456 R HA 0.254 4.586 4.340 -0.012 0.000 0.301 456 R C 0.984 177.319 176.300 0.059 0.000 0.962 456 R CA -0.174 55.954 56.100 0.046 0.000 0.882 456 R CB 1.441 31.817 30.300 0.128 0.000 1.143 456 R HN 0.132 nan 8.270 nan 0.000 0.452 457 S N 0.502 116.242 115.700 0.066 0.000 2.456 457 S HA -0.018 4.445 4.470 -0.012 0.000 0.224 457 S C 0.449 175.104 174.600 0.092 0.000 1.035 457 S CA -0.189 58.049 58.200 0.063 0.000 0.940 457 S CB 0.054 63.274 63.200 0.032 0.000 0.799 457 S HN 0.586 nan 8.310 nan 0.000 0.508 458 E N 4.106 124.364 120.200 0.097 0.000 2.392 458 E HA 0.290 4.632 4.350 -0.012 0.000 0.264 458 E C -2.481 174.225 176.600 0.178 0.000 1.024 458 E CA -1.744 54.711 56.400 0.092 0.000 0.903 458 E CB -0.419 29.294 29.700 0.021 0.000 0.963 458 E HN 0.299 nan 8.360 nan 0.000 0.432 459 P HA 0.249 nan 4.420 nan 0.000 0.278 459 P C -0.660 176.699 177.300 0.097 0.000 1.258 459 P CA -0.665 62.543 63.100 0.181 0.000 0.811 459 P CB 1.104 32.880 31.700 0.127 0.000 1.063 460 V N 1.716 121.684 119.914 0.090 0.000 2.525 460 V HA 0.239 4.352 4.120 -0.012 0.000 0.299 460 V C 0.182 176.219 176.094 -0.096 0.000 1.034 460 V CA -0.859 61.368 62.300 -0.122 0.000 0.863 460 V CB 1.874 33.459 31.823 -0.398 0.000 0.999 460 V HN 0.504 nan 8.190 nan 0.000 0.423 461 V N 5.768 125.597 119.914 -0.142 0.000 2.394 461 V HA 0.599 4.712 4.120 -0.012 0.000 0.282 461 V C -0.120 175.838 176.094 -0.228 0.000 1.031 461 V CA -0.476 61.748 62.300 -0.127 0.000 0.881 461 V CB 1.364 33.153 31.823 -0.057 0.000 0.982 461 V HN 0.610 nan 8.190 nan 0.000 0.451 462 I N 6.820 127.214 120.570 -0.293 0.000 2.556 462 I HA 0.166 4.329 4.170 -0.012 0.000 0.284 462 I C 1.181 177.204 176.117 -0.156 0.000 1.114 462 I CA 0.371 61.482 61.300 -0.316 0.000 1.418 462 I CB -0.019 37.708 38.000 -0.455 0.000 1.394 462 I HN 1.006 nan 8.210 nan 0.000 0.552 463 N N 3.562 122.206 118.700 -0.093 0.000 2.294 463 N HA 0.052 4.785 4.740 -0.012 0.000 0.248 463 N C 0.587 176.101 175.510 0.007 0.000 1.300 463 N CA -0.591 52.444 53.050 -0.025 0.000 0.925 463 N CB 0.474 38.967 38.487 0.009 0.000 1.188 463 N HN 0.430 nan 8.380 nan 0.000 0.512 464 S N -0.362 115.354 115.700 0.026 0.000 2.481 464 S HA -0.071 4.391 4.470 -0.012 0.000 0.231 464 S C 0.894 175.543 174.600 0.082 0.000 0.996 464 S CA 0.602 58.826 58.200 0.039 0.000 0.942 464 S CB -0.239 62.978 63.200 0.029 0.000 0.768 464 S HN 0.632 nan 8.310 nan 0.000 0.520 465 E N 0.353 120.635 120.200 0.136 0.000 2.474 465 E HA 0.251 4.594 4.350 -0.012 0.000 0.195 465 E C 1.168 177.980 176.600 0.352 0.000 1.039 465 E CA 0.547 57.089 56.400 0.238 0.000 0.881 465 E CB -0.494 29.364 29.700 0.263 0.000 0.970 465 E HN 0.414 nan 8.360 nan 0.000 0.486 466 G N 0.955 109.869 108.800 0.191 0.000 2.141 466 G HA2 -0.250 3.703 3.960 -0.012 0.000 0.242 466 G HA3 -0.250 3.703 3.960 -0.012 0.000 0.242 466 G C -0.461 174.370 174.900 -0.115 0.000 0.982 466 G CA 0.096 45.205 45.100 0.014 0.000 0.662 466 G HN 0.196 nan 8.290 nan 0.000 0.527 467 W N -0.104 121.186 121.300 -0.018 0.000 2.436 467 W HA 0.658 5.311 4.660 -0.012 0.000 0.347 467 W C 0.657 177.044 176.519 -0.221 0.000 1.136 467 W CA 0.492 57.807 57.345 -0.051 0.000 1.286 467 W CB 1.818 31.273 29.460 -0.008 0.000 1.253 467 W HN 0.588 nan 8.180 nan 0.000 0.617 468 G N 0.722 109.514 108.800 -0.014 0.000 2.706 468 G HA2 0.446 4.398 3.960 -0.012 0.000 0.297 468 G HA3 0.446 4.398 3.960 -0.012 0.000 0.297 468 G C -1.983 172.545 174.900 -0.620 0.000 1.403 468 G CA -0.871 43.907 45.100 -0.536 0.000 0.954 468 G HN 0.330 nan 8.290 nan 0.000 0.500 469 E N 1.133 120.905 120.200 -0.713 0.000 2.035 469 E HA 0.554 4.896 4.350 -0.012 0.000 0.271 469 E C -1.146 175.034 176.600 -0.701 0.000 0.953 469 E CA -0.553 55.552 56.400 -0.491 0.000 0.777 469 E CB 0.261 29.800 29.700 -0.267 0.000 1.104 469 E HN 0.209 nan 8.360 nan 0.000 0.408 470 F N 2.894 122.659 119.950 -0.310 0.000 2.397 470 F HA 0.412 4.932 4.527 -0.012 0.000 0.331 470 F C 0.807 176.419 175.800 -0.313 0.000 1.090 470 F CA -0.530 57.256 58.000 -0.356 0.000 1.065 470 F CB 1.156 39.951 39.000 -0.340 0.000 1.184 470 F HN 0.442 nan 8.300 nan 0.000 0.499 471 H N 0.669 119.817 119.070 0.131 0.000 2.670 471 H HA 0.775 5.323 4.556 -0.012 0.000 0.361 471 H C -1.132 174.339 175.328 0.239 0.000 1.169 471 H CA -0.913 55.228 56.048 0.156 0.000 1.198 471 H CB 2.646 32.473 29.762 0.108 0.000 1.700 471 H HN 0.474 nan 8.280 nan 0.000 0.542 472 V N 2.285 122.352 119.914 0.254 0.000 2.969 472 V HA 0.163 4.275 4.120 -0.012 0.000 0.304 472 V C -1.046 175.128 176.094 0.134 0.000 1.192 472 V CA -0.855 61.547 62.300 0.170 0.000 0.962 472 V CB 2.317 34.203 31.823 0.105 0.000 1.045 472 V HN 0.736 nan 8.190 nan 0.000 0.428 473 N N 2.773 121.537 118.700 0.106 0.000 2.424 473 N HA 0.417 5.150 4.740 -0.012 0.000 0.257 473 N C 0.336 175.902 175.510 0.094 0.000 1.250 473 N CA 0.518 53.621 53.050 0.089 0.000 0.946 473 N CB 1.256 39.785 38.487 0.070 0.000 1.175 473 N HN 0.988 nan 8.380 nan 0.000 0.477 474 G N -1.346 107.505 108.800 0.085 0.000 2.491 474 G HA2 0.354 4.306 3.960 -0.012 0.000 0.238 474 G HA3 0.354 4.306 3.960 -0.012 0.000 0.238 474 G C 0.843 175.814 174.900 0.118 0.000 1.277 474 G CA 0.047 45.204 45.100 0.095 0.000 0.851 474 G HN 0.772 nan 8.290 nan 0.000 0.573 475 G N -0.612 108.297 108.800 0.181 0.000 2.390 475 G HA2 -0.024 3.929 3.960 -0.012 0.000 0.299 475 G HA3 -0.024 3.929 3.960 -0.012 0.000 0.299 475 G C 0.470 175.565 174.900 0.325 0.000 1.002 475 G CA 1.191 46.490 45.100 0.332 0.000 0.979 475 G HN 1.435 nan 8.290 nan 0.000 0.513 476 S N -2.356 113.463 115.700 0.199 0.000 2.720 476 S HA 0.799 5.262 4.470 -0.012 0.000 0.287 476 S C -0.751 173.871 174.600 0.037 0.000 1.168 476 S CA 0.098 58.364 58.200 0.110 0.000 0.832 476 S CB 2.344 65.596 63.200 0.085 0.000 1.166 476 S HN 1.532 nan 8.310 nan 0.000 0.493 477 V N 1.375 121.282 119.914 -0.012 0.000 2.709 477 V HA 0.840 4.953 4.120 -0.012 0.000 0.308 477 V C -1.045 174.996 176.094 -0.089 0.000 1.062 477 V CA -0.085 62.178 62.300 -0.062 0.000 0.901 477 V CB 1.817 33.588 31.823 -0.087 0.000 1.003 477 V HN 0.843 nan 8.190 nan 0.000 0.425 478 S N 6.602 122.226 115.700 -0.126 0.000 2.532 478 S HA 0.711 5.174 4.470 -0.012 0.000 0.299 478 S C -0.779 173.635 174.600 -0.310 0.000 1.105 478 S CA -0.406 57.657 58.200 -0.228 0.000 1.018 478 S CB 1.339 64.457 63.200 -0.137 0.000 1.021 478 S HN 0.641 nan 8.310 nan 0.000 0.483 479 I N 3.969 124.284 120.570 -0.424 0.000 2.495 479 I HA 0.287 4.449 4.170 -0.012 0.000 0.277 479 I C -1.334 174.490 176.117 -0.488 0.000 1.045 479 I CA -0.534 60.544 61.300 -0.371 0.000 1.135 479 I CB 0.745 38.588 38.000 -0.261 0.000 1.241 479 I HN 0.563 nan 8.210 nan 0.000 0.469 480 Y N 5.616 125.760 120.300 -0.260 0.000 2.377 480 Y HA 0.448 4.990 4.550 -0.012 0.000 0.330 480 Y C 0.572 176.146 175.900 -0.544 0.000 1.108 480 Y CA -0.381 57.592 58.100 -0.212 0.000 1.308 480 Y CB 1.031 39.609 38.460 0.197 0.000 1.216 480 Y HN 0.346 nan 8.280 nan 0.000 0.518 481 V N 0.426 119.906 119.914 -0.724 0.000 3.160 481 V HA 0.730 4.843 4.120 -0.012 0.000 0.310 481 V C -0.878 174.544 176.094 -1.120 0.000 1.181 481 V CA -1.433 60.110 62.300 -1.261 0.000 1.047 481 V CB 1.627 32.467 31.823 -1.638 0.000 1.068 481 V HN 0.915 nan 8.190 nan 0.000 0.441 482 Q N 0.000 119.168 119.800 -1.054 0.000 2.315 482 Q HA 0.000 4.333 4.340 -0.012 0.000 0.214 482 Q CA 0.000 55.574 55.803 -0.382 0.000 1.022 482 Q CB 0.000 28.733 28.738 -0.007 0.000 1.108 482 Q HN 0.000 nan 8.270 nan 0.000 0.481