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 9rub_1_A DATA FIRST_RESID 2 DATA SEQUENCE DQSSRYVNLA LKEEDLIAGG EHVLCAYIMK PKAGYGYVAT AAHFAAESST DATA SEQUENCE GTNVEVCTTD DFTRGVDALV YEVDEARELT KIAYPVALFD RNITDGKAMI DATA SEQUENCE ASFLTLTMGN NQGMGDVEYA KMHDFYVPEA YRALFDGPSV NISALWKVLG DATA SEQUENCE RPEVDGGLVV GTIIKPKLGL RPKPFAEACH AFWLGGDFIK NDEPQGNQPF DATA SEQUENCE APLRDTIALV ADAMRRAQDE TGEAKLFSAN ITADDPFEII ARGEYVLETF DATA SEQUENCE GENASHVALL VDGYVAGAAA ITTARRRFPD NFLHYHRAGH GAVTSPQSKR DATA SEQUENCE GYTAFVHCKM ARLQGASGIH TGTMGFGKME GESSDRAIAY MLTQDEAQGP DATA SEQUENCE FYRQSWGGMK ACTPIISGGM NALRMPGFFE NLGNANVILT AGGGAFGHID DATA SEQUENCE GPVAGARSLR QAWQAWRDGV PVLDYAREHK ELARAFESFP GDADQIYPGW DATA SEQUENCE RKALGVEDT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.212 176.300 -0.147 0.000 2.045 2 D CA 0.000 53.919 54.000 -0.136 0.000 0.868 2 D CB 0.000 40.648 40.800 -0.253 0.000 0.688 3 Q N -0.740 118.981 119.800 -0.132 0.000 0.736 3 Q HA -0.084 4.258 4.340 0.004 0.000 0.306 3 Q C -0.096 175.898 176.000 -0.010 0.000 1.069 3 Q CA 1.425 57.177 55.803 -0.086 0.000 0.463 3 Q CB -1.599 27.059 28.738 -0.134 0.000 5.195 3 Q HN 0.360 nan 8.270 nan 0.000 0.371 4 S N -2.105 113.607 115.700 0.019 0.000 4.848 4 S HA 0.269 4.741 4.470 0.004 0.000 0.151 4 S C -0.977 173.674 174.600 0.085 0.000 1.055 4 S CA 0.082 58.321 58.200 0.065 0.000 1.208 4 S CB 0.241 63.475 63.200 0.057 0.000 2.035 4 S HN 0.667 nan 8.310 nan 0.000 0.792 5 S N 2.372 118.109 115.700 0.062 0.000 2.605 5 S HA 0.042 4.514 4.470 0.004 0.000 0.309 5 S C 0.912 175.572 174.600 0.100 0.000 1.257 5 S CA 0.974 59.214 58.200 0.067 0.000 1.033 5 S CB -0.042 63.181 63.200 0.039 0.000 0.742 5 S HN 0.668 nan 8.310 nan 0.000 0.487 6 R N 0.556 121.129 120.500 0.122 0.000 3.471 6 R HA -0.220 4.122 4.340 0.004 0.000 0.317 6 R C -0.048 176.459 176.300 0.344 0.000 0.656 6 R CA 1.859 58.072 56.100 0.189 0.000 1.624 6 R CB -1.438 28.979 30.300 0.195 0.000 1.657 6 R HN 0.728 nan 8.270 nan 0.000 0.468 7 Y N 0.138 120.455 120.300 0.028 0.000 2.524 7 Y HA 0.503 5.055 4.550 0.003 0.000 0.266 7 Y C 0.129 176.057 175.900 0.047 0.000 1.180 7 Y CA 0.081 58.200 58.100 0.032 0.000 1.244 7 Y CB 1.105 39.585 38.460 0.033 0.000 1.125 7 Y HN -0.062 nan 8.280 nan 0.000 0.524 8 V N 0.606 120.619 119.914 0.166 0.000 2.888 8 V HA 0.428 4.550 4.120 0.004 0.000 0.309 8 V C -0.749 175.402 176.094 0.094 0.000 1.114 8 V CA -0.905 61.467 62.300 0.120 0.000 0.940 8 V CB 2.341 34.231 31.823 0.112 0.000 1.021 8 V HN 0.184 nan 8.190 nan 0.000 0.426 9 N N 3.248 122.002 118.700 0.091 0.000 2.968 9 N HA 0.132 4.874 4.740 0.004 0.000 0.192 9 N C -1.353 174.215 175.510 0.096 0.000 1.357 9 N CA -0.269 52.828 53.050 0.077 0.000 1.069 9 N CB 0.274 38.796 38.487 0.059 0.000 1.596 9 N HN 0.538 nan 8.380 nan 0.000 0.588 10 L N 1.699 122.974 121.223 0.087 0.000 2.407 10 L HA 0.486 4.828 4.340 0.004 0.000 0.282 10 L C 0.922 177.834 176.870 0.070 0.000 1.110 10 L CA 0.651 55.542 54.840 0.084 0.000 0.863 10 L CB 0.279 42.380 42.059 0.069 0.000 1.207 10 L HN 0.632 nan 8.230 nan 0.000 0.454 11 A N 3.996 126.863 122.820 0.078 0.000 2.469 11 A HA -0.019 4.304 4.320 0.004 0.000 0.219 11 A C -0.051 177.571 177.584 0.064 0.000 2.868 11 A CA -0.512 51.562 52.037 0.061 0.000 1.570 11 A CB -0.548 18.478 19.000 0.043 0.000 0.161 11 A HN 0.454 nan 8.150 nan 0.000 0.546 12 L N 2.507 123.782 121.223 0.086 0.000 2.342 12 L HA 0.237 4.579 4.340 0.004 0.000 0.285 12 L C 0.109 177.035 176.870 0.094 0.000 1.095 12 L CA 0.017 54.892 54.840 0.058 0.000 0.843 12 L CB 0.874 42.958 42.059 0.041 0.000 1.201 12 L HN 0.295 nan 8.230 nan 0.000 0.445 13 K N 2.740 123.175 120.400 0.058 0.000 2.401 13 K HA -0.038 4.285 4.320 0.004 0.000 0.278 13 K C 0.981 177.618 176.600 0.061 0.000 1.018 13 K CA -0.050 56.285 56.287 0.080 0.000 0.981 13 K CB 1.045 33.573 32.500 0.046 0.000 0.933 13 K HN 0.481 nan 8.250 nan 0.000 0.477 14 E N 2.385 122.677 120.200 0.154 0.000 2.097 14 E HA -0.262 4.090 4.350 0.004 0.000 0.196 14 E C 0.874 177.481 176.600 0.012 0.000 1.000 14 E CA 1.371 57.848 56.400 0.128 0.000 0.804 14 E CB 0.290 30.184 29.700 0.323 0.000 0.740 14 E HN 0.461 nan 8.360 nan 0.000 0.454 15 E N 0.561 120.776 120.200 0.024 0.000 2.347 15 E HA -0.128 4.224 4.350 0.004 0.000 0.196 15 E C 1.455 178.039 176.600 -0.027 0.000 1.008 15 E CA 0.542 56.937 56.400 -0.009 0.000 0.852 15 E CB -0.041 29.662 29.700 0.004 0.000 0.783 15 E HN 0.370 nan 8.360 nan 0.000 0.505 16 D N 0.035 120.416 120.400 -0.032 0.000 2.137 16 D HA -0.076 4.566 4.640 0.004 0.000 0.202 16 D C 1.908 178.163 176.300 -0.076 0.000 0.970 16 D CA 0.349 54.324 54.000 -0.042 0.000 0.837 16 D CB 0.209 40.988 40.800 -0.036 0.000 0.981 16 D HN 0.096 nan 8.370 nan 0.000 0.475 17 L N 0.929 122.076 121.223 -0.127 0.000 2.027 17 L HA -0.064 4.278 4.340 0.004 0.000 0.206 17 L C 2.391 179.220 176.870 -0.068 0.000 1.074 17 L CA 1.139 55.856 54.840 -0.205 0.000 0.745 17 L CB -0.654 41.187 42.059 -0.365 0.000 0.898 17 L HN 0.014 nan 8.230 nan 0.000 0.433 18 I N -1.129 119.409 120.570 -0.053 0.000 2.252 18 I HA -0.253 3.920 4.170 0.004 0.000 0.245 18 I C 2.557 178.688 176.117 0.023 0.000 1.102 18 I CA 1.062 62.334 61.300 -0.046 0.000 1.385 18 I CB -0.571 37.284 38.000 -0.242 0.000 1.064 18 I HN 0.201 nan 8.210 nan 0.000 0.414 19 A N 0.986 123.807 122.820 0.001 0.000 1.917 19 A HA -0.184 4.138 4.320 0.004 0.000 0.219 19 A C 2.416 180.029 177.584 0.048 0.000 1.182 19 A CA 2.200 54.249 52.037 0.021 0.000 0.633 19 A CB -1.463 17.540 19.000 0.006 0.000 0.819 19 A HN 0.481 nan 8.150 nan 0.000 0.448 20 G N -1.713 107.117 108.800 0.050 0.000 2.396 20 G HA2 0.296 4.258 3.960 0.004 0.000 0.214 20 G HA3 0.296 4.258 3.960 0.004 0.000 0.214 20 G C 1.302 176.257 174.900 0.092 0.000 1.166 20 G CA 0.735 45.870 45.100 0.060 0.000 0.793 20 G HN 1.771 nan 8.290 nan 0.000 0.533 21 G N -0.108 108.771 108.800 0.132 0.000 2.225 21 G HA2 -0.218 3.744 3.960 0.004 0.000 0.264 21 G HA3 -0.218 3.744 3.960 0.004 0.000 0.264 21 G C 0.482 175.471 174.900 0.148 0.000 1.060 21 G CA 0.682 45.876 45.100 0.157 0.000 0.833 21 G HN 0.526 nan 8.290 nan 0.000 0.498 22 E N -0.816 119.515 120.200 0.219 0.000 2.489 22 E HA 0.126 4.478 4.350 0.004 0.000 0.204 22 E C 0.646 177.360 176.600 0.191 0.000 1.006 22 E CA -0.100 56.416 56.400 0.194 0.000 0.936 22 E CB 0.352 30.152 29.700 0.167 0.000 1.002 22 E HN 0.791 nan 8.360 nan 0.000 0.488 23 H N -0.087 119.033 119.070 0.083 0.000 2.495 23 H HA 0.313 4.871 4.556 0.004 0.000 0.348 23 H C -0.719 174.681 175.328 0.121 0.000 1.113 23 H CA -0.985 55.134 56.048 0.118 0.000 1.195 23 H CB 2.181 31.986 29.762 0.073 0.000 1.521 23 H HN -0.151 nan 8.280 nan 0.000 0.509 24 V N 4.645 124.730 119.914 0.286 0.000 2.461 24 V HA 0.065 4.188 4.120 0.004 0.000 0.275 24 V C -0.031 176.234 176.094 0.286 0.000 1.047 24 V CA -0.435 61.974 62.300 0.181 0.000 0.955 24 V CB 0.757 32.663 31.823 0.137 0.000 0.988 24 V HN 0.384 nan 8.190 nan 0.000 0.471 25 L N 5.256 126.569 121.223 0.150 0.000 2.317 25 L HA 0.620 4.962 4.340 0.004 0.000 0.281 25 L C -0.263 176.661 176.870 0.089 0.000 1.024 25 L CA 0.282 55.207 54.840 0.142 0.000 0.810 25 L CB 1.631 43.684 42.059 -0.010 0.000 1.240 25 L HN 0.698 nan 8.230 nan 0.000 0.427 26 C N 1.968 121.432 119.300 0.274 0.000 2.626 26 C HA 0.918 5.380 4.460 0.004 0.000 0.310 26 C C 0.024 174.970 174.990 -0.075 0.000 1.191 26 C CA -1.169 57.919 59.018 0.116 0.000 1.517 26 C CB 1.240 28.990 27.740 0.016 0.000 2.102 26 C HN 0.882 nan 8.230 nan 0.000 0.479 27 A N 2.140 124.821 122.820 -0.231 0.000 2.330 27 A HA 0.896 5.218 4.320 0.004 0.000 0.313 27 A C -1.515 175.831 177.584 -0.397 0.000 1.124 27 A CA -0.283 51.543 52.037 -0.352 0.000 0.774 27 A CB 0.537 19.264 19.000 -0.455 0.000 1.198 27 A HN 0.814 nan 8.150 nan 0.000 0.465 28 Y N 1.109 121.457 120.300 0.081 0.000 2.576 28 Y HA 0.560 5.112 4.550 0.003 0.000 0.346 28 Y C 0.001 176.000 175.900 0.165 0.000 1.018 28 Y CA -1.190 56.978 58.100 0.114 0.000 1.050 28 Y CB 1.753 40.222 38.460 0.015 0.000 1.280 28 Y HN 0.440 nan 8.280 nan 0.000 0.474 29 I N 4.090 124.902 120.570 0.402 0.000 2.412 29 I HA 0.251 4.423 4.170 0.004 0.000 0.279 29 I C -0.807 175.556 176.117 0.411 0.000 1.063 29 I CA -0.152 61.394 61.300 0.410 0.000 1.193 29 I CB 0.699 39.011 38.000 0.521 0.000 1.370 29 I HN 0.543 nan 8.210 nan 0.000 0.479 30 M N 6.933 126.714 119.600 0.301 0.000 2.134 30 M HA 0.333 4.815 4.480 0.004 0.000 0.310 30 M C -1.145 175.230 176.300 0.126 0.000 0.966 30 M CA -0.457 54.930 55.300 0.145 0.000 0.922 30 M CB 1.826 34.319 32.600 -0.179 0.000 1.537 30 M HN 0.400 nan 8.290 nan 0.000 0.424 31 K N 6.955 127.298 120.400 -0.094 0.000 2.307 31 K HA 0.614 4.936 4.320 0.004 0.000 0.263 31 K C -2.686 173.771 176.600 -0.238 0.000 0.973 31 K CA -1.537 54.657 56.287 -0.155 0.000 0.846 31 K CB 1.768 33.991 32.500 -0.461 0.000 1.100 31 K HN 0.308 nan 8.250 nan 0.000 0.438 32 P HA 0.125 nan 4.420 nan 0.000 0.274 32 P C -1.035 176.268 177.300 0.006 0.000 1.231 32 P CA -0.418 62.648 63.100 -0.057 0.000 0.790 32 P CB 0.701 32.414 31.700 0.023 0.000 0.951 33 K N 0.984 121.410 120.400 0.043 0.000 2.258 33 K HA 0.426 4.748 4.320 0.004 0.000 0.264 33 K C 0.270 177.025 176.600 0.258 0.000 1.007 33 K CA -0.399 55.965 56.287 0.129 0.000 0.941 33 K CB 0.271 32.841 32.500 0.116 0.000 0.966 33 K HN 0.484 nan 8.250 nan 0.000 0.480 34 A N 1.174 124.089 122.820 0.159 0.000 2.454 34 A HA 0.449 4.771 4.320 0.004 0.000 0.260 34 A C 1.042 178.614 177.584 -0.021 0.000 1.106 34 A CA 0.733 52.820 52.037 0.083 0.000 0.780 34 A CB -0.315 18.713 19.000 0.047 0.000 1.044 34 A HN 0.881 nan 8.150 nan 0.000 0.498 35 G N 1.144 109.886 108.800 -0.097 0.000 2.391 35 G HA2 -0.184 3.778 3.960 0.004 0.000 0.204 35 G HA3 -0.184 3.778 3.960 0.004 0.000 0.204 35 G C 0.078 174.790 174.900 -0.313 0.000 1.012 35 G CA -0.078 44.872 45.100 -0.250 0.000 0.651 35 G HN 0.683 nan 8.290 nan 0.000 0.494 36 Y N 1.483 121.794 120.300 0.019 0.000 2.597 36 Y HA 0.406 4.958 4.550 0.004 0.000 0.336 36 Y C 1.394 177.315 175.900 0.035 0.000 1.216 36 Y CA 1.050 59.162 58.100 0.020 0.000 1.463 36 Y CB 1.022 39.486 38.460 0.008 0.000 1.303 36 Y HN 0.314 nan 8.280 nan 0.000 0.576 37 G N 3.031 111.940 108.800 0.182 0.000 3.818 37 G HA2 0.177 4.140 3.960 0.004 0.000 0.338 37 G HA3 0.177 4.140 3.960 0.004 0.000 0.338 37 G C 0.145 175.139 174.900 0.157 0.000 1.318 37 G CA -0.339 44.847 45.100 0.143 0.000 1.242 37 G HN 0.867 nan 8.290 nan 0.000 0.493 38 Y N 1.300 121.644 120.300 0.075 0.000 2.271 38 Y HA -0.502 4.050 4.550 0.004 0.000 0.363 38 Y C 2.656 178.585 175.900 0.048 0.000 0.920 38 Y CA 3.026 61.155 58.100 0.050 0.000 2.466 38 Y CB -0.847 37.631 38.460 0.031 0.000 0.680 38 Y HN 0.265 nan 8.280 nan 0.000 0.642 39 V N -0.185 119.854 119.914 0.208 0.000 2.287 39 V HA -0.384 3.738 4.120 0.004 0.000 0.248 39 V C 2.561 178.689 176.094 0.057 0.000 1.053 39 V CA 2.328 64.704 62.300 0.127 0.000 1.027 39 V CB -1.744 30.164 31.823 0.141 0.000 0.646 39 V HN 0.731 nan 8.190 nan 0.000 0.447 40 A N 0.454 123.316 122.820 0.070 0.000 1.903 40 A HA -0.315 4.008 4.320 0.004 0.000 0.219 40 A C 2.401 180.032 177.584 0.077 0.000 1.191 40 A CA 2.972 55.053 52.037 0.074 0.000 0.638 40 A CB -1.270 17.780 19.000 0.083 0.000 0.823 40 A HN 0.563 nan 8.150 nan 0.000 0.451 41 T N 0.126 114.696 114.554 0.027 0.000 2.833 41 T HA 0.031 4.384 4.350 0.004 0.000 0.269 41 T C 2.062 176.725 174.700 -0.061 0.000 1.054 41 T CA 1.523 63.612 62.100 -0.018 0.000 1.135 41 T CB -0.393 68.395 68.868 -0.133 0.000 0.869 41 T HN 0.634 nan 8.240 nan 0.000 0.466 42 A N 1.197 123.940 122.820 -0.128 0.000 1.970 42 A HA 0.435 4.758 4.320 0.004 0.000 0.216 42 A C 2.620 180.247 177.584 0.072 0.000 1.170 42 A CA 1.296 53.263 52.037 -0.116 0.000 0.645 42 A CB -0.898 18.005 19.000 -0.162 0.000 0.816 42 A HN 0.498 nan 8.150 nan 0.000 0.447 43 A N -0.734 122.149 122.820 0.106 0.000 1.873 43 A HA -0.145 4.177 4.320 0.004 0.000 0.215 43 A C 2.006 179.737 177.584 0.246 0.000 1.186 43 A CA 1.868 54.025 52.037 0.200 0.000 0.616 43 A CB -0.874 18.230 19.000 0.172 0.000 0.823 43 A HN 0.681 nan 8.150 nan 0.000 0.442 44 H N -1.755 117.358 119.070 0.072 0.000 2.543 44 H HA -0.033 4.525 4.556 0.003 0.000 0.286 44 H C 1.220 176.597 175.328 0.081 0.000 1.037 44 H CA 1.131 57.202 56.048 0.038 0.000 1.250 44 H CB -0.336 29.417 29.762 -0.015 0.000 1.373 44 H HN 0.479 nan 8.280 nan 0.000 0.580 45 F N -0.321 119.530 119.950 -0.166 0.000 2.446 45 F HA 0.264 4.794 4.527 0.004 0.000 0.292 45 F C 2.368 178.113 175.800 -0.092 0.000 1.096 45 F CA 0.825 58.699 58.000 -0.210 0.000 1.438 45 F CB -0.385 38.489 39.000 -0.210 0.000 1.107 45 F HN 0.196 nan 8.300 nan 0.000 0.546 46 A N 0.199 123.183 122.820 0.273 0.000 1.969 46 A HA 0.040 4.362 4.320 0.004 0.000 0.218 46 A C 2.261 179.957 177.584 0.186 0.000 1.169 46 A CA 1.514 53.652 52.037 0.168 0.000 0.635 46 A CB -1.265 17.797 19.000 0.104 0.000 0.810 46 A HN 0.401 nan 8.150 nan 0.000 0.445 47 A N -0.885 122.151 122.820 0.359 0.000 1.975 47 A HA 0.083 4.405 4.320 0.004 0.000 0.215 47 A C 1.740 179.398 177.584 0.123 0.000 1.170 47 A CA 1.445 53.719 52.037 0.395 0.000 0.656 47 A CB -0.190 18.917 19.000 0.178 0.000 0.821 47 A HN 0.353 nan 8.150 nan 0.000 0.449 48 E N 0.043 120.229 120.200 -0.023 0.000 2.494 48 E HA 0.123 4.475 4.350 0.004 0.000 0.193 48 E C 0.787 177.290 176.600 -0.162 0.000 1.074 48 E CA 0.470 56.796 56.400 -0.124 0.000 0.867 48 E CB 0.013 29.573 29.700 -0.235 0.000 0.924 48 E HN 0.446 nan 8.360 nan 0.000 0.502 49 S N -1.708 113.924 115.700 -0.113 0.000 2.701 49 S HA 0.147 4.619 4.470 0.004 0.000 0.242 49 S C 0.763 175.376 174.600 0.023 0.000 1.025 49 S CA 0.249 58.416 58.200 -0.055 0.000 1.016 49 S CB 0.660 63.854 63.200 -0.010 0.000 0.977 49 S HN 0.286 nan 8.310 nan 0.000 0.546 50 S N 0.250 115.942 115.700 -0.012 0.000 3.830 50 S HA 0.188 4.660 4.470 0.004 0.000 0.172 50 S C 1.177 175.767 174.600 -0.016 0.000 0.966 50 S CA 0.091 58.264 58.200 -0.045 0.000 1.124 50 S CB -0.300 62.811 63.200 -0.149 0.000 1.697 50 S HN 0.019 nan 8.310 nan 0.000 0.872 51 T N 0.938 115.528 114.554 0.061 0.000 3.054 51 T HA 0.446 4.798 4.350 0.004 0.000 0.259 51 T C 1.429 176.183 174.700 0.090 0.000 1.092 51 T CA 1.297 63.454 62.100 0.095 0.000 1.121 51 T CB -0.595 68.366 68.868 0.155 0.000 0.912 51 T HN 1.124 nan 8.240 nan 0.000 0.489 52 G N 1.476 110.335 108.800 0.099 0.000 5.045 52 G HA2 -0.347 3.615 3.960 0.004 0.000 0.229 52 G HA3 -0.347 3.615 3.960 0.004 0.000 0.229 52 G C 0.528 175.422 174.900 -0.011 0.000 1.440 52 G CA 0.388 45.508 45.100 0.034 0.000 0.936 52 G HN 0.594 nan 8.290 nan 0.000 0.690 53 T N 1.508 116.052 114.554 -0.017 0.000 3.151 53 T HA -0.224 4.128 4.350 0.004 0.000 0.438 53 T C 0.255 174.906 174.700 -0.081 0.000 0.772 53 T CA 1.382 63.450 62.100 -0.052 0.000 2.200 53 T CB -1.525 67.301 68.868 -0.071 0.000 1.653 53 T HN 1.119 nan 8.240 nan 0.000 0.581 54 N N 2.154 120.819 118.700 -0.058 0.000 3.050 54 N HA 0.418 5.160 4.740 0.004 0.000 0.289 54 N C 1.157 176.632 175.510 -0.059 0.000 1.209 54 N CA -0.164 52.848 53.050 -0.064 0.000 1.154 54 N CB 0.119 38.576 38.487 -0.050 0.000 1.444 54 N HN 0.407 nan 8.380 nan 0.000 0.529 55 V N -1.519 118.356 119.914 -0.066 0.000 0.688 55 V HA -0.365 3.758 4.120 0.004 0.000 0.092 55 V C 0.722 176.790 176.094 -0.044 0.000 0.811 55 V CA 1.460 63.727 62.300 -0.055 0.000 3.105 55 V CB -1.008 30.784 31.823 -0.051 0.000 0.209 55 V HN 0.563 nan 8.190 nan 0.000 0.128 56 E N 2.178 122.354 120.200 -0.040 0.000 2.110 56 E HA 0.491 4.843 4.350 0.004 0.000 0.300 56 E C -0.498 176.080 176.600 -0.036 0.000 1.278 56 E CA 0.508 56.885 56.400 -0.038 0.000 1.365 56 E CB 0.242 29.921 29.700 -0.036 0.000 1.283 56 E HN 1.077 nan 8.360 nan 0.000 0.490 57 V N -0.896 118.996 119.914 -0.036 0.000 2.735 57 V HA 0.821 4.943 4.120 0.004 0.000 0.310 57 V C -0.219 175.854 176.094 -0.035 0.000 1.061 57 V CA -0.817 61.463 62.300 -0.033 0.000 0.913 57 V CB 1.585 33.390 31.823 -0.031 0.000 1.005 57 V HN 0.396 nan 8.190 nan 0.000 0.428 58 C N 1.767 121.047 119.300 -0.033 0.000 3.275 58 C HA 0.690 5.152 4.460 0.004 0.000 0.340 58 C C -0.009 174.962 174.990 -0.032 0.000 1.366 58 C CA -0.121 58.875 59.018 -0.037 0.000 1.227 58 C CB 1.864 29.570 27.740 -0.056 0.000 1.512 58 C HN 1.126 nan 8.230 nan 0.000 0.461 59 T N 0.993 115.528 114.554 -0.032 0.000 3.401 59 T HA 0.233 4.585 4.350 0.004 0.000 0.341 59 T C 1.079 175.748 174.700 -0.052 0.000 1.674 59 T CA 0.233 62.318 62.100 -0.026 0.000 1.600 59 T CB 0.050 68.916 68.868 -0.003 0.000 0.974 59 T HN 0.756 nan 8.240 nan 0.000 0.672 60 T N 2.093 116.613 114.554 -0.056 0.000 2.635 60 T HA -0.220 4.133 4.350 0.004 0.000 0.265 60 T C 1.607 176.256 174.700 -0.085 0.000 1.058 60 T CA 2.136 64.196 62.100 -0.067 0.000 1.162 60 T CB -0.353 68.486 68.868 -0.048 0.000 0.859 60 T HN 0.582 nan 8.240 nan 0.000 0.449 61 D N 0.722 121.081 120.400 -0.069 0.000 2.228 61 D HA -0.085 4.557 4.640 0.004 0.000 0.203 61 D C 0.345 176.575 176.300 -0.116 0.000 0.988 61 D CA 1.008 54.969 54.000 -0.065 0.000 0.864 61 D CB -0.349 40.432 40.800 -0.030 0.000 0.928 61 D HN 0.465 nan 8.370 nan 0.000 0.469 62 D N -2.550 117.746 120.400 -0.174 0.000 10.375 62 D HA -0.231 4.411 4.640 0.004 0.000 0.304 62 D C -1.021 175.103 176.300 -0.294 0.000 2.977 62 D CA 0.285 54.063 54.000 -0.368 0.000 2.717 62 D CB -0.701 39.749 40.800 -0.585 0.000 1.143 62 D HN 0.037 nan 8.370 nan 0.000 0.875 63 F N 0.170 120.123 119.950 0.005 0.000 2.195 63 F HA -0.068 4.461 4.527 0.004 0.000 0.491 63 F C 0.467 176.273 175.800 0.010 0.000 1.250 63 F CA 0.588 58.594 58.000 0.011 0.000 1.581 63 F CB -1.750 37.258 39.000 0.014 0.000 2.495 63 F HN 0.324 nan 8.300 nan 0.000 0.735 64 T N 1.820 116.484 114.554 0.184 0.000 3.318 64 T HA 0.482 4.834 4.350 0.004 0.000 0.304 64 T C 0.298 175.052 174.700 0.090 0.000 1.051 64 T CA -0.803 61.359 62.100 0.103 0.000 1.546 64 T CB 0.591 69.493 68.868 0.057 0.000 0.875 64 T HN 0.563 nan 8.240 nan 0.000 0.578 65 R N -0.251 120.313 120.500 0.107 0.000 2.616 65 R HA 0.514 4.856 4.340 0.004 0.000 0.427 65 R C 1.147 177.474 176.300 0.044 0.000 1.030 65 R CA -0.601 55.563 56.100 0.106 0.000 1.133 65 R CB 0.091 30.485 30.300 0.158 0.000 1.444 65 R HN 0.334 nan 8.270 nan 0.000 0.578 66 G N 0.099 108.910 108.800 0.019 0.000 4.044 66 G HA2 0.366 4.329 3.960 0.004 0.000 0.297 66 G HA3 0.366 4.329 3.960 0.004 0.000 0.297 66 G C -0.101 174.773 174.900 -0.043 0.000 1.101 66 G CA -0.192 44.905 45.100 -0.005 0.000 0.884 66 G HN 0.132 nan 8.290 nan 0.000 0.538 67 V N -0.324 119.548 119.914 -0.069 0.000 3.590 67 V HA 0.148 4.270 4.120 0.004 0.000 0.389 67 V C -0.778 175.230 176.094 -0.143 0.000 1.545 67 V CA -0.487 61.743 62.300 -0.116 0.000 1.448 67 V CB 0.810 32.579 31.823 -0.090 0.000 1.105 67 V HN 0.113 nan 8.190 nan 0.000 0.537 68 D N 2.616 122.925 120.400 -0.153 0.000 2.249 68 D HA 0.592 5.234 4.640 0.004 0.000 0.246 68 D C 0.374 176.442 176.300 -0.387 0.000 1.114 68 D CA 0.366 54.199 54.000 -0.279 0.000 0.854 68 D CB 1.928 42.617 40.800 -0.184 0.000 1.132 68 D HN 0.398 nan 8.370 nan 0.000 0.461 69 A N 4.040 126.534 122.820 -0.542 0.000 2.354 69 A HA 0.315 4.637 4.320 0.004 0.000 0.281 69 A C -0.189 177.130 177.584 -0.441 0.000 1.174 69 A CA -0.473 51.268 52.037 -0.493 0.000 0.828 69 A CB 0.127 18.729 19.000 -0.663 0.000 1.099 69 A HN 0.450 nan 8.150 nan 0.000 0.516 70 L N 2.584 123.691 121.223 -0.193 0.000 2.421 70 L HA 0.464 4.807 4.340 0.004 0.000 0.263 70 L C 0.432 177.341 176.870 0.066 0.000 1.122 70 L CA -0.196 54.613 54.840 -0.052 0.000 0.804 70 L CB 1.515 43.597 42.059 0.039 0.000 1.150 70 L HN 0.625 nan 8.230 nan 0.000 0.457 71 V N 2.151 122.132 119.914 0.111 0.000 2.370 71 V HA 0.312 4.434 4.120 0.004 0.000 0.283 71 V C -0.090 176.124 176.094 0.201 0.000 1.023 71 V CA -0.388 62.000 62.300 0.146 0.000 0.857 71 V CB 0.995 32.880 31.823 0.102 0.000 0.985 71 V HN 0.761 nan 8.190 nan 0.000 0.443 72 Y N 2.875 123.213 120.300 0.064 0.000 2.430 72 Y HA 0.664 5.217 4.550 0.005 0.000 0.248 72 Y C 0.389 176.327 175.900 0.062 0.000 1.108 72 Y CA -0.135 58.000 58.100 0.057 0.000 1.264 72 Y CB 0.333 38.826 38.460 0.056 0.000 1.172 72 Y HN 0.679 nan 8.280 nan 0.000 0.520 73 E N 0.791 120.832 120.200 -0.265 0.000 2.378 73 E HA 0.522 4.874 4.350 0.004 0.000 0.283 73 E C -1.816 174.706 176.600 -0.130 0.000 0.979 73 E CA -0.832 55.423 56.400 -0.241 0.000 0.795 73 E CB 2.671 32.121 29.700 -0.417 0.000 1.221 73 E HN 0.156 nan 8.360 nan 0.000 0.428 74 V N -0.167 119.723 119.914 -0.040 0.000 3.181 74 V HA 0.787 4.910 4.120 0.004 0.000 0.308 74 V C -1.513 174.558 176.094 -0.037 0.000 1.214 74 V CA -0.591 61.724 62.300 0.024 0.000 1.053 74 V CB 2.314 34.236 31.823 0.163 0.000 1.069 74 V HN 0.724 nan 8.190 nan 0.000 0.441 75 D N 0.907 121.253 120.400 -0.089 0.000 2.354 75 D HA 0.219 4.861 4.640 0.004 0.000 0.230 75 D C 0.440 176.583 176.300 -0.262 0.000 1.361 75 D CA -0.171 53.761 54.000 -0.114 0.000 0.992 75 D CB 2.337 43.103 40.800 -0.058 0.000 1.409 75 D HN 0.872 nan 8.370 nan 0.000 0.573 76 E N 2.038 122.036 120.200 -0.338 0.000 2.058 76 E HA -0.205 4.147 4.350 0.004 0.000 0.194 76 E C 1.733 178.117 176.600 -0.360 0.000 0.997 76 E CA 1.339 57.387 56.400 -0.586 0.000 0.801 76 E CB 0.309 29.768 29.700 -0.401 0.000 0.746 76 E HN 0.542 nan 8.360 nan 0.000 0.450 77 A N 1.976 124.689 122.820 -0.179 0.000 1.883 77 A HA -0.226 4.096 4.320 0.004 0.000 0.217 77 A C 2.098 179.648 177.584 -0.057 0.000 1.186 77 A CA 2.018 53.999 52.037 -0.093 0.000 0.624 77 A CB -0.652 18.316 19.000 -0.053 0.000 0.822 77 A HN 0.350 nan 8.150 nan 0.000 0.444 78 R N -0.712 119.759 120.500 -0.049 0.000 2.313 78 R HA 0.123 4.465 4.340 0.004 0.000 0.199 78 R C -0.313 176.014 176.300 0.046 0.000 0.958 78 R CA 0.799 56.904 56.100 0.007 0.000 1.047 78 R CB -0.450 29.860 30.300 0.017 0.000 0.955 78 R HN 0.533 nan 8.270 nan 0.000 0.481 79 E N 0.282 120.475 120.200 -0.012 0.000 2.513 79 E HA -0.182 4.170 4.350 0.004 0.000 0.257 79 E C -1.020 175.690 176.600 0.183 0.000 1.098 79 E CA 0.511 56.961 56.400 0.084 0.000 0.752 79 E CB -1.351 28.480 29.700 0.218 0.000 1.324 79 E HN 0.319 nan 8.360 nan 0.000 0.403 80 L N 0.976 122.254 121.223 0.091 0.000 2.264 80 L HA 0.280 4.622 4.340 0.004 0.000 0.287 80 L C -0.257 176.671 176.870 0.096 0.000 1.039 80 L CA 0.184 55.089 54.840 0.108 0.000 0.829 80 L CB 1.473 43.581 42.059 0.083 0.000 1.211 80 L HN -0.070 nan 8.230 nan 0.000 0.427 81 T N 5.127 119.760 114.554 0.131 0.000 2.749 81 T HA 0.425 4.778 4.350 0.004 0.000 0.287 81 T C -0.410 174.319 174.700 0.048 0.000 0.970 81 T CA -0.412 61.740 62.100 0.088 0.000 0.980 81 T CB 0.462 69.324 68.868 -0.011 0.000 0.924 81 T HN 0.483 nan 8.240 nan 0.000 0.456 82 K N 3.630 123.996 120.400 -0.056 0.000 2.345 82 K HA 0.668 4.990 4.320 0.004 0.000 0.255 82 K C -0.823 175.836 176.600 0.097 0.000 0.934 82 K CA -0.604 55.623 56.287 -0.101 0.000 0.801 82 K CB 1.993 34.193 32.500 -0.501 0.000 1.137 82 K HN 0.484 nan 8.250 nan 0.000 0.424 83 I N 1.593 122.387 120.570 0.374 0.000 2.608 83 I HA 0.427 4.599 4.170 0.004 0.000 0.295 83 I C -0.587 175.798 176.117 0.446 0.000 1.049 83 I CA -1.121 60.427 61.300 0.413 0.000 1.063 83 I CB 2.182 40.419 38.000 0.394 0.000 1.248 83 I HN 0.589 nan 8.210 nan 0.000 0.424 84 A N 5.606 128.580 122.820 0.256 0.000 2.253 84 A HA 0.587 4.910 4.320 0.004 0.000 0.316 84 A C -1.342 176.288 177.584 0.076 0.000 1.327 84 A CA -0.200 51.963 52.037 0.211 0.000 0.917 84 A CB -0.141 18.967 19.000 0.181 0.000 1.162 84 A HN 0.559 nan 8.150 nan 0.000 0.535 85 Y N 3.795 124.217 120.300 0.203 0.000 2.518 85 Y HA 0.328 4.880 4.550 0.003 0.000 0.344 85 Y C -2.093 173.807 175.900 0.000 0.000 0.982 85 Y CA -2.232 55.937 58.100 0.116 0.000 1.234 85 Y CB 0.484 39.150 38.460 0.344 0.000 1.114 85 Y HN 0.533 nan 8.280 nan 0.000 0.515 86 P HA -0.097 nan 4.420 nan 0.000 0.269 86 P C 0.807 178.059 177.300 -0.080 0.000 1.205 86 P CA 0.244 63.102 63.100 -0.404 0.000 0.780 86 P CB 1.018 32.452 31.700 -0.445 0.000 0.858 87 V N 1.454 121.340 119.914 -0.047 0.000 2.788 87 V HA -0.139 3.983 4.120 0.004 0.000 0.251 87 V C 2.229 178.292 176.094 -0.053 0.000 1.068 87 V CA 2.099 64.436 62.300 0.062 0.000 1.090 87 V CB -1.360 30.479 31.823 0.026 0.000 0.710 87 V HN 0.636 nan 8.190 nan 0.000 0.467 88 A N 0.051 122.805 122.820 -0.110 0.000 1.940 88 A HA -0.222 4.100 4.320 0.004 0.000 0.219 88 A C 2.105 179.577 177.584 -0.187 0.000 1.176 88 A CA 1.810 53.774 52.037 -0.123 0.000 0.631 88 A CB -0.559 18.380 19.000 -0.101 0.000 0.814 88 A HN 0.441 nan 8.150 nan 0.000 0.446 89 L N -1.345 119.704 121.223 -0.290 0.000 2.129 89 L HA -0.111 4.231 4.340 0.004 0.000 0.212 89 L C 0.358 176.922 176.870 -0.511 0.000 1.087 89 L CA 0.994 55.580 54.840 -0.424 0.000 0.757 89 L CB -0.675 40.976 42.059 -0.679 0.000 0.896 89 L HN 0.338 nan 8.230 nan 0.000 0.434 90 F N 0.161 119.953 119.950 -0.263 0.000 2.504 90 F HA 0.078 4.607 4.527 0.003 0.000 0.369 90 F C 0.937 176.593 175.800 -0.241 0.000 1.082 90 F CA -0.878 56.926 58.000 -0.327 0.000 1.216 90 F CB -0.196 38.366 39.000 -0.731 0.000 1.108 90 F HN -0.117 nan 8.300 nan 0.000 0.554 91 D N 4.347 124.738 120.400 -0.015 0.000 2.417 91 D HA 0.052 4.695 4.640 0.004 0.000 0.250 91 D C 0.329 176.611 176.300 -0.029 0.000 1.166 91 D CA -0.118 53.863 54.000 -0.032 0.000 0.881 91 D CB 0.574 41.362 40.800 -0.020 0.000 1.164 91 D HN 0.356 nan 8.370 nan 0.000 0.467 92 R N 3.470 123.943 120.500 -0.045 0.000 2.601 92 R HA 0.462 4.804 4.340 0.004 0.000 0.220 92 R C 0.184 176.461 176.300 -0.039 0.000 1.329 92 R CA -0.764 55.306 56.100 -0.049 0.000 1.043 92 R CB -0.104 30.167 30.300 -0.047 0.000 1.807 92 R HN 0.442 nan 8.270 nan 0.000 0.537 93 N N 0.273 118.951 118.700 -0.036 0.000 2.314 93 N HA 0.141 4.883 4.740 0.004 0.000 0.294 93 N C 0.996 176.493 175.510 -0.022 0.000 1.029 93 N CA -0.324 52.710 53.050 -0.027 0.000 0.845 93 N CB 1.792 40.263 38.487 -0.028 0.000 1.321 93 N HN 0.422 nan 8.380 nan 0.000 0.481 94 I N 1.151 121.710 120.570 -0.019 0.000 2.567 94 I HA -0.128 4.044 4.170 0.004 0.000 0.257 94 I C 1.877 177.987 176.117 -0.013 0.000 1.184 94 I CA 1.499 62.789 61.300 -0.016 0.000 1.451 94 I CB -0.752 37.239 38.000 -0.015 0.000 1.089 94 I HN 0.524 nan 8.210 nan 0.000 0.441 95 T N -2.216 112.331 114.554 -0.012 0.000 3.040 95 T HA 0.147 4.500 4.350 0.004 0.000 0.252 95 T C 1.125 175.818 174.700 -0.011 0.000 1.064 95 T CA 0.668 62.762 62.100 -0.010 0.000 1.110 95 T CB -0.219 68.643 68.868 -0.009 0.000 0.921 95 T HN 0.583 nan 8.240 nan 0.000 0.480 96 D N -0.908 119.484 120.400 -0.013 0.000 2.345 96 D HA 0.287 4.929 4.640 0.004 0.000 0.290 96 D C 1.543 177.836 176.300 -0.012 0.000 1.107 96 D CA 0.561 54.554 54.000 -0.011 0.000 0.836 96 D CB -0.281 40.513 40.800 -0.010 0.000 1.406 96 D HN 0.564 nan 8.370 nan 0.000 0.532 97 G N 0.388 109.178 108.800 -0.017 0.000 2.201 97 G HA2 -0.255 3.708 3.960 0.004 0.000 0.212 97 G HA3 -0.255 3.708 3.960 0.004 0.000 0.212 97 G C 0.091 174.971 174.900 -0.033 0.000 0.994 97 G CA -0.073 45.014 45.100 -0.020 0.000 0.644 97 G HN 0.399 nan 8.290 nan 0.000 0.508 98 K N 0.999 121.374 120.400 -0.041 0.000 2.258 98 K HA 0.639 4.961 4.320 0.004 0.000 0.264 98 K C 1.059 177.582 176.600 -0.129 0.000 1.007 98 K CA 0.190 56.431 56.287 -0.077 0.000 0.941 98 K CB 0.985 33.454 32.500 -0.052 0.000 0.966 98 K HN 0.493 nan 8.250 nan 0.000 0.480 99 A N 2.236 124.897 122.820 -0.266 0.000 2.275 99 A HA 0.596 4.919 4.320 0.004 0.000 0.282 99 A C -0.138 177.231 177.584 -0.359 0.000 1.275 99 A CA -0.398 51.448 52.037 -0.319 0.000 0.842 99 A CB 0.231 18.961 19.000 -0.450 0.000 1.280 99 A HN 0.830 nan 8.150 nan 0.000 0.508 100 M N -1.747 117.706 119.600 -0.244 0.000 2.421 100 M HA 0.537 5.019 4.480 0.004 0.000 0.287 100 M C -0.323 176.061 176.300 0.140 0.000 1.183 100 M CA -0.593 54.682 55.300 -0.042 0.000 0.916 100 M CB 1.497 34.100 32.600 0.004 0.000 1.701 100 M HN 0.433 nan 8.290 nan 0.000 0.470 101 I N 3.153 123.868 120.570 0.241 0.000 2.394 101 I HA 0.020 4.192 4.170 0.004 0.000 0.251 101 I C 2.245 178.500 176.117 0.229 0.000 1.136 101 I CA 2.387 63.849 61.300 0.270 0.000 1.425 101 I CB -0.105 37.997 38.000 0.169 0.000 1.079 101 I HN 0.975 nan 8.210 nan 0.000 0.425 102 A N -0.638 122.267 122.820 0.142 0.000 1.917 102 A HA -0.289 4.033 4.320 0.004 0.000 0.219 102 A C 2.508 180.153 177.584 0.102 0.000 1.182 102 A CA 2.346 54.442 52.037 0.098 0.000 0.633 102 A CB -1.323 17.709 19.000 0.053 0.000 0.819 102 A HN 0.542 nan 8.150 nan 0.000 0.448 103 S N -1.368 114.411 115.700 0.132 0.000 2.335 103 S HA -0.180 4.292 4.470 0.004 0.000 0.216 103 S C 1.798 176.520 174.600 0.204 0.000 1.032 103 S CA 1.605 59.889 58.200 0.140 0.000 1.000 103 S CB -0.681 62.615 63.200 0.160 0.000 0.928 103 S HN 0.690 nan 8.310 nan 0.000 0.434 104 F N 1.882 121.961 119.950 0.215 0.000 2.039 104 F HA -0.221 4.308 4.527 0.003 0.000 0.296 104 F C 1.991 177.816 175.800 0.041 0.000 1.119 104 F CA 2.237 60.317 58.000 0.133 0.000 1.211 104 F CB -0.986 38.008 39.000 -0.010 0.000 0.956 104 F HN 0.334 nan 8.300 nan 0.000 0.496 105 L N 0.336 121.616 121.223 0.094 0.000 2.079 105 L HA -0.202 4.140 4.340 0.004 0.000 0.210 105 L C 2.429 179.267 176.870 -0.053 0.000 1.081 105 L CA 2.573 57.425 54.840 0.019 0.000 0.752 105 L CB -1.139 41.006 42.059 0.144 0.000 0.896 105 L HN 0.411 nan 8.230 nan 0.000 0.433 106 T N -1.628 112.907 114.554 -0.033 0.000 2.896 106 T HA -0.088 4.264 4.350 0.004 0.000 0.263 106 T C 1.915 176.558 174.700 -0.095 0.000 1.050 106 T CA 1.050 63.118 62.100 -0.053 0.000 1.140 106 T CB -0.337 68.503 68.868 -0.047 0.000 0.877 106 T HN 0.235 nan 8.240 nan 0.000 0.457 107 L N 1.613 122.764 121.223 -0.120 0.000 2.275 107 L HA -0.043 4.299 4.340 0.004 0.000 0.215 107 L C 2.802 179.592 176.870 -0.134 0.000 1.119 107 L CA 1.386 56.149 54.840 -0.129 0.000 0.790 107 L CB -0.692 41.253 42.059 -0.189 0.000 0.919 107 L HN 0.514 nan 8.230 nan 0.000 0.443 108 T N -5.921 108.477 114.554 -0.260 0.000 3.138 108 T HA 0.094 4.446 4.350 0.004 0.000 0.245 108 T C 1.363 176.054 174.700 -0.016 0.000 0.982 108 T CA -0.210 61.806 62.100 -0.140 0.000 1.134 108 T CB 0.036 68.622 68.868 -0.470 0.000 1.032 108 T HN -0.107 nan 8.240 nan 0.000 0.442 109 M N 2.693 122.274 119.600 -0.032 0.000 2.571 109 M HA 0.417 4.899 4.480 0.004 0.000 0.235 109 M C 1.383 177.683 176.300 0.001 0.000 1.216 109 M CA -0.463 54.875 55.300 0.063 0.000 0.979 109 M CB -0.952 31.755 32.600 0.178 0.000 1.616 109 M HN 0.518 nan 8.290 nan 0.000 0.469 110 G N 0.726 109.483 108.800 -0.073 0.000 3.048 110 G HA2 -0.059 3.903 3.960 0.004 0.000 0.151 110 G HA3 -0.059 3.903 3.960 0.004 0.000 0.151 110 G C 0.856 175.685 174.900 -0.118 0.000 1.803 110 G CA -0.194 44.849 45.100 -0.094 0.000 1.047 110 G HN 0.314 nan 8.290 nan 0.000 0.513 111 N N 1.220 119.832 118.700 -0.147 0.000 2.501 111 N HA -0.046 4.696 4.740 0.004 0.000 0.195 111 N C 1.444 176.819 175.510 -0.225 0.000 1.213 111 N CA 0.384 53.343 53.050 -0.152 0.000 0.864 111 N CB -0.111 38.302 38.487 -0.123 0.000 0.999 111 N HN 0.504 nan 8.380 nan 0.000 0.454 112 N N -0.596 117.911 118.700 -0.322 0.000 2.424 112 N HA -0.041 4.701 4.740 0.004 0.000 0.178 112 N C 0.105 175.480 175.510 -0.226 0.000 1.060 112 N CA 0.502 53.260 53.050 -0.487 0.000 0.901 112 N CB 0.066 37.908 38.487 -1.073 0.000 0.979 112 N HN -0.033 nan 8.380 nan 0.000 0.451 113 Q N 0.241 119.956 119.800 -0.142 0.000 2.963 113 Q HA 0.412 4.754 4.340 0.004 0.000 0.262 113 Q C 0.296 176.261 176.000 -0.058 0.000 1.318 113 Q CA 0.024 55.791 55.803 -0.059 0.000 1.089 113 Q CB 0.647 29.362 28.738 -0.039 0.000 1.424 113 Q HN 0.613 nan 8.270 nan 0.000 0.560 114 G N 1.066 109.831 108.800 -0.059 0.000 3.302 114 G HA2 -0.191 3.771 3.960 0.004 0.000 0.216 114 G HA3 -0.191 3.771 3.960 0.004 0.000 0.216 114 G C 0.326 175.184 174.900 -0.070 0.000 1.008 114 G CA -0.166 44.903 45.100 -0.052 0.000 0.852 114 G HN 0.488 nan 8.290 nan 0.000 0.485 115 M N 2.162 121.697 119.600 -0.110 0.000 2.209 115 M HA 0.321 4.804 4.480 0.004 0.000 0.361 115 M C 1.347 177.583 176.300 -0.107 0.000 1.211 115 M CA 1.600 56.820 55.300 -0.133 0.000 0.899 115 M CB 0.880 33.346 32.600 -0.223 0.000 1.817 115 M HN 0.322 nan 8.290 nan 0.000 0.476 116 G N 3.041 111.786 108.800 -0.091 0.000 2.650 116 G HA2 -0.131 3.831 3.960 0.004 0.000 0.214 116 G HA3 -0.131 3.831 3.960 0.004 0.000 0.214 116 G C 0.516 175.319 174.900 -0.161 0.000 1.136 116 G CA 0.647 45.696 45.100 -0.086 0.000 0.789 116 G HN 0.966 nan 8.290 nan 0.000 0.536 117 D N -0.249 119.992 120.400 -0.264 0.000 2.772 117 D HA 0.236 4.878 4.640 0.004 0.000 0.272 117 D C -0.590 175.484 176.300 -0.378 0.000 1.314 117 D CA -0.281 53.380 54.000 -0.565 0.000 0.835 117 D CB 0.533 40.878 40.800 -0.759 0.000 1.080 117 D HN -0.002 nan 8.370 nan 0.000 0.482 118 V N 0.986 120.770 119.914 -0.217 0.000 2.697 118 V HA 0.054 4.177 4.120 0.004 0.000 0.300 118 V C 0.402 176.422 176.094 -0.123 0.000 1.115 118 V CA -0.539 61.672 62.300 -0.148 0.000 0.912 118 V CB 2.220 34.007 31.823 -0.060 0.000 1.024 118 V HN -0.013 nan 8.190 nan 0.000 0.431 119 E N 3.571 123.656 120.200 -0.191 0.000 2.299 119 E HA 0.130 4.482 4.350 0.004 0.000 0.193 119 E C -0.478 176.059 176.600 -0.104 0.000 0.998 119 E CA 1.023 57.321 56.400 -0.169 0.000 0.851 119 E CB 0.353 29.938 29.700 -0.191 0.000 0.795 119 E HN 0.737 nan 8.360 nan 0.000 0.492 120 Y N -3.805 116.529 120.300 0.057 0.000 2.661 120 Y HA 0.648 5.200 4.550 0.002 0.000 0.339 120 Y C -1.452 174.501 175.900 0.088 0.000 1.186 120 Y CA -1.617 56.525 58.100 0.071 0.000 1.137 120 Y CB 0.372 38.879 38.460 0.077 0.000 1.354 120 Y HN -0.141 nan 8.280 nan 0.000 0.469 121 A N 2.268 125.327 122.820 0.399 0.000 2.480 121 A HA 0.726 5.048 4.320 0.004 0.000 0.289 121 A C -1.735 176.022 177.584 0.289 0.000 1.044 121 A CA -0.832 51.393 52.037 0.314 0.000 0.761 121 A CB 1.700 20.844 19.000 0.240 0.000 1.289 121 A HN 0.765 nan 8.150 nan 0.000 0.401 122 K N 2.416 122.975 120.400 0.265 0.000 2.345 122 K HA 0.601 4.923 4.320 0.004 0.000 0.255 122 K C -0.518 176.151 176.600 0.115 0.000 0.934 122 K CA -0.544 55.824 56.287 0.136 0.000 0.801 122 K CB 1.639 34.109 32.500 -0.049 0.000 1.137 122 K HN 0.835 nan 8.250 nan 0.000 0.424 123 M N 4.791 124.538 119.600 0.244 0.000 2.185 123 M HA 0.140 4.622 4.480 0.004 0.000 0.357 123 M C -0.146 176.184 176.300 0.051 0.000 1.260 123 M CA 0.094 55.539 55.300 0.242 0.000 1.124 123 M CB 0.575 33.410 32.600 0.392 0.000 1.600 123 M HN 0.857 nan 8.290 nan 0.000 0.467 124 H N 1.564 120.840 119.070 0.343 0.000 2.430 124 H HA 0.307 4.865 4.556 0.004 0.000 0.297 124 H C -0.325 175.311 175.328 0.513 0.000 1.016 124 H CA 0.304 56.605 56.048 0.422 0.000 1.294 124 H CB 0.696 30.745 29.762 0.478 0.000 1.465 124 H HN 0.622 nan 8.280 nan 0.000 0.547 125 D N -0.785 119.956 120.400 0.568 0.000 2.643 125 D HA 0.289 4.931 4.640 0.004 0.000 0.283 125 D C -1.521 175.140 176.300 0.602 0.000 1.242 125 D CA -0.681 53.712 54.000 0.655 0.000 0.863 125 D CB 1.868 43.144 40.800 0.793 0.000 1.382 125 D HN -0.025 nan 8.370 nan 0.000 0.444 126 F N -0.068 120.096 119.950 0.357 0.000 2.608 126 F HA 0.577 5.106 4.527 0.003 0.000 0.309 126 F C -1.800 173.982 175.800 -0.030 0.000 1.103 126 F CA -1.277 56.779 58.000 0.093 0.000 0.954 126 F CB 0.907 39.988 39.000 0.135 0.000 1.267 126 F HN 0.168 nan 8.300 nan 0.000 0.444 127 Y N 4.170 124.297 120.300 -0.288 0.000 2.328 127 Y HA 0.656 5.208 4.550 0.004 0.000 0.337 127 Y C -1.040 174.801 175.900 -0.098 0.000 1.008 127 Y CA -2.081 55.831 58.100 -0.314 0.000 1.129 127 Y CB 1.719 39.840 38.460 -0.565 0.000 1.185 127 Y HN 0.694 nan 8.280 nan 0.000 0.476 128 V N 6.919 126.481 119.914 -0.586 0.000 2.315 128 V HA 0.475 4.598 4.120 0.004 0.000 0.265 128 V C -2.571 173.142 176.094 -0.636 0.000 1.019 128 V CA -2.095 59.876 62.300 -0.549 0.000 0.824 128 V CB 0.044 31.643 31.823 -0.374 0.000 1.072 128 V HN 0.711 nan 8.190 nan 0.000 0.448 129 P HA -0.177 nan 4.420 nan 0.000 0.277 129 P C 0.687 177.883 177.300 -0.174 0.000 1.237 129 P CA 0.610 63.454 63.100 -0.426 0.000 0.819 129 P CB 1.127 32.683 31.700 -0.241 0.000 0.841 130 E N 0.210 120.376 120.200 -0.057 0.000 2.274 130 E HA -0.075 4.278 4.350 0.004 0.000 0.194 130 E C 1.945 178.558 176.600 0.022 0.000 0.996 130 E CA 1.721 58.114 56.400 -0.012 0.000 0.840 130 E CB -0.759 28.953 29.700 0.020 0.000 0.772 130 E HN 0.477 nan 8.360 nan 0.000 0.491 131 A N -0.836 122.013 122.820 0.047 0.000 1.956 131 A HA -0.034 4.288 4.320 0.004 0.000 0.212 131 A C 1.959 179.615 177.584 0.120 0.000 1.188 131 A CA 0.715 52.793 52.037 0.068 0.000 0.675 131 A CB -0.532 18.503 19.000 0.059 0.000 0.845 131 A HN 0.360 nan 8.150 nan 0.000 0.455 132 Y N 0.493 120.775 120.300 -0.029 0.000 2.138 132 Y HA 0.007 4.560 4.550 0.004 0.000 0.286 132 Y C 2.361 178.300 175.900 0.065 0.000 1.115 132 Y CA 1.449 59.530 58.100 -0.031 0.000 1.105 132 Y CB -0.830 37.589 38.460 -0.069 0.000 1.004 132 Y HN 0.239 nan 8.280 nan 0.000 0.494 133 R N 0.244 120.738 120.500 -0.010 0.000 2.174 133 R HA -0.236 4.107 4.340 0.004 0.000 0.253 133 R C 2.032 178.389 176.300 0.096 0.000 1.165 133 R CA 1.400 57.481 56.100 -0.032 0.000 0.984 133 R CB -0.521 29.659 30.300 -0.201 0.000 0.873 133 R HN 0.453 nan 8.270 nan 0.000 0.456 134 A N -0.023 122.842 122.820 0.075 0.000 2.168 134 A HA 0.017 4.339 4.320 0.004 0.000 0.215 134 A C 0.234 177.868 177.584 0.084 0.000 1.152 134 A CA 0.449 52.530 52.037 0.074 0.000 0.716 134 A CB 0.198 19.228 19.000 0.050 0.000 0.794 134 A HN 0.068 nan 8.150 nan 0.000 0.465 135 L N -0.045 121.230 121.223 0.087 0.000 2.277 135 L HA 0.722 5.065 4.340 0.004 0.000 0.284 135 L C -1.155 175.714 176.870 -0.003 0.000 1.028 135 L CA -0.238 54.607 54.840 0.009 0.000 0.835 135 L CB -0.245 41.804 42.059 -0.017 0.000 1.215 135 L HN 0.212 nan 8.230 nan 0.000 0.425 136 F N 0.451 120.387 119.950 -0.023 0.000 2.689 136 F HA -0.025 4.504 4.527 0.004 0.000 0.313 136 F C 0.921 176.702 175.800 -0.032 0.000 1.054 136 F CA -0.762 57.205 58.000 -0.055 0.000 0.952 136 F CB 0.568 39.493 39.000 -0.126 0.000 1.272 136 F HN 0.345 nan 8.300 nan 0.000 0.498 137 D N 1.566 122.121 120.400 0.260 0.000 2.137 137 D HA 0.251 4.893 4.640 0.004 0.000 0.193 137 D C 1.169 177.514 176.300 0.075 0.000 0.993 137 D CA 2.690 56.761 54.000 0.118 0.000 0.846 137 D CB -0.360 40.494 40.800 0.090 0.000 0.990 137 D HN 1.132 nan 8.370 nan 0.000 0.448 138 G N -0.432 108.396 108.800 0.047 0.000 2.690 138 G HA2 -0.091 3.871 3.960 0.004 0.000 0.686 138 G HA3 -0.091 3.871 3.960 0.004 0.000 0.686 138 G C -2.833 172.054 174.900 -0.022 0.000 1.277 138 G CA -0.643 44.464 45.100 0.011 0.000 0.799 138 G HN 0.100 nan 8.290 nan 0.000 0.613 139 P HA 0.337 nan 4.420 nan 0.000 0.275 139 P C 0.758 178.018 177.300 -0.066 0.000 1.228 139 P CA 0.232 63.275 63.100 -0.094 0.000 0.786 139 P CB 1.160 32.770 31.700 -0.151 0.000 0.927 140 S N 0.098 115.761 115.700 -0.062 0.000 2.539 140 S HA 0.403 4.875 4.470 0.004 0.000 0.221 140 S C 0.373 174.951 174.600 -0.036 0.000 0.987 140 S CA -0.209 57.971 58.200 -0.034 0.000 0.929 140 S CB -0.203 62.989 63.200 -0.014 0.000 0.832 140 S HN 0.295 nan 8.310 nan 0.000 0.492 141 V N 1.682 121.555 119.914 -0.069 0.000 3.279 141 V HA 0.497 4.619 4.120 0.004 0.000 0.281 141 V C -1.827 174.192 176.094 -0.126 0.000 1.601 141 V CA -0.675 61.586 62.300 -0.066 0.000 1.044 141 V CB 2.469 34.276 31.823 -0.026 0.000 1.205 141 V HN 0.658 nan 8.190 nan 0.000 0.464 142 N N 0.520 119.167 118.700 -0.089 0.000 3.526 142 N HA 0.443 5.185 4.740 0.004 0.000 0.328 142 N C 0.398 175.910 175.510 0.003 0.000 1.601 142 N CA -0.347 52.651 53.050 -0.087 0.000 0.834 142 N CB 0.210 38.590 38.487 -0.178 0.000 1.983 142 N HN 0.436 nan 8.380 nan 0.000 0.579 143 I N 0.947 121.433 120.570 -0.141 0.000 2.121 143 I HA -0.286 3.887 4.170 0.004 0.000 0.243 143 I C 1.135 176.689 176.117 -0.939 0.000 1.047 143 I CA 2.041 62.957 61.300 -0.640 0.000 1.308 143 I CB -0.856 36.669 38.000 -0.792 0.000 1.015 143 I HN 0.602 nan 8.210 nan 0.000 0.410 144 S N 0.570 115.755 115.700 -0.857 0.000 2.751 144 S HA -0.027 4.445 4.470 0.004 0.000 0.248 144 S C 1.528 176.053 174.600 -0.126 0.000 0.979 144 S CA 0.704 58.671 58.200 -0.387 0.000 0.987 144 S CB -0.827 62.325 63.200 -0.081 0.000 0.777 144 S HN 0.652 nan 8.310 nan 0.000 0.544 145 A N 0.106 122.852 122.820 -0.124 0.000 2.127 145 A HA 0.442 4.764 4.320 0.004 0.000 0.204 145 A C 1.676 179.240 177.584 -0.034 0.000 1.243 145 A CA -0.129 51.895 52.037 -0.022 0.000 0.887 145 A CB -0.183 18.830 19.000 0.022 0.000 0.933 145 A HN 0.379 nan 8.150 nan 0.000 0.479 146 L N -0.997 120.158 121.223 -0.114 0.000 2.007 146 L HA -0.056 4.286 4.340 0.004 0.000 0.205 146 L C 2.327 179.146 176.870 -0.084 0.000 1.073 146 L CA 1.754 56.485 54.840 -0.182 0.000 0.744 146 L CB -0.682 41.147 42.059 -0.383 0.000 0.898 146 L HN 0.593 nan 8.230 nan 0.000 0.435 147 W N 0.442 121.667 121.300 -0.125 0.000 2.332 147 W HA -0.213 4.449 4.660 0.004 0.000 0.321 147 W C 2.531 179.006 176.519 -0.074 0.000 1.219 147 W CA 1.399 58.680 57.345 -0.108 0.000 1.277 147 W CB -1.196 28.214 29.460 -0.083 0.000 1.161 147 W HN 0.217 nan 8.180 nan 0.000 0.476 148 K N 1.283 121.807 120.400 0.208 0.000 2.520 148 K HA -0.122 4.200 4.320 0.004 0.000 0.197 148 K C 1.463 178.089 176.600 0.043 0.000 1.043 148 K CA 1.542 57.896 56.287 0.111 0.000 0.944 148 K CB -0.043 32.513 32.500 0.093 0.000 0.770 148 K HN 0.201 nan 8.250 nan 0.000 0.480 149 V N -2.529 117.381 119.914 -0.006 0.000 3.523 149 V HA 0.084 4.206 4.120 0.004 0.000 0.255 149 V C 1.750 177.772 176.094 -0.120 0.000 1.226 149 V CA 0.049 62.295 62.300 -0.091 0.000 1.092 149 V CB -0.115 31.595 31.823 -0.189 0.000 0.817 149 V HN 0.117 nan 8.190 nan 0.000 0.458 150 L N 1.892 123.082 121.223 -0.055 0.000 2.156 150 L HA 0.339 4.681 4.340 0.004 0.000 0.208 150 L C 1.503 178.366 176.870 -0.011 0.000 1.095 150 L CA 1.488 56.306 54.840 -0.037 0.000 0.770 150 L CB -0.536 41.529 42.059 0.011 0.000 0.914 150 L HN 0.726 nan 8.230 nan 0.000 0.439 151 G N 1.063 109.870 108.800 0.011 0.000 3.026 151 G HA2 -0.142 3.820 3.960 0.004 0.000 0.252 151 G HA3 -0.142 3.820 3.960 0.004 0.000 0.252 151 G C -0.415 174.497 174.900 0.019 0.000 1.070 151 G CA -0.538 44.571 45.100 0.015 0.000 1.183 151 G HN 0.299 nan 8.290 nan 0.000 0.571 152 R N 0.103 120.619 120.500 0.026 0.000 2.781 152 R HA 0.676 5.018 4.340 0.004 0.000 0.268 152 R C -2.762 173.531 176.300 -0.011 0.000 1.047 152 R CA -1.678 54.409 56.100 -0.021 0.000 0.925 152 R CB 1.503 31.748 30.300 -0.090 0.000 1.246 152 R HN 0.249 nan 8.270 nan 0.000 0.456 153 P HA 0.252 nan 4.420 nan 0.000 0.279 153 P C -0.453 176.850 177.300 0.004 0.000 1.252 153 P CA -0.403 62.674 63.100 -0.039 0.000 0.811 153 P CB 0.853 32.512 31.700 -0.068 0.000 1.035 154 E N -0.389 119.876 120.200 0.107 0.000 2.216 154 E HA 0.023 4.376 4.350 0.004 0.000 0.192 154 E C 0.312 177.092 176.600 0.299 0.000 0.988 154 E CA 0.544 57.110 56.400 0.276 0.000 0.834 154 E CB 0.057 29.868 29.700 0.186 0.000 0.772 154 E HN 0.216 nan 8.360 nan 0.000 0.479 155 V N 1.395 121.372 119.914 0.105 0.000 2.973 155 V HA -0.006 4.116 4.120 0.004 0.000 0.314 155 V C 0.878 176.945 176.094 -0.045 0.000 1.066 155 V CA -0.579 61.776 62.300 0.092 0.000 1.021 155 V CB 1.233 33.093 31.823 0.062 0.000 1.076 155 V HN 0.114 nan 8.190 nan 0.000 0.462 156 D N 2.051 122.450 120.400 -0.001 0.000 2.963 156 D HA -0.230 4.412 4.640 0.004 0.000 0.217 156 D C 1.746 177.896 176.300 -0.251 0.000 1.171 156 D CA 1.224 55.197 54.000 -0.046 0.000 0.727 156 D CB -0.397 40.409 40.800 0.009 0.000 1.048 156 D HN 0.997 nan 8.370 nan 0.000 0.404 157 G N -0.173 108.177 108.800 -0.748 0.000 2.601 157 G HA2 0.126 4.088 3.960 0.004 0.000 0.214 157 G HA3 0.126 4.088 3.960 0.004 0.000 0.214 157 G C 1.076 175.161 174.900 -1.359 0.000 1.132 157 G CA 1.006 45.297 45.100 -1.350 0.000 0.761 157 G HN 0.763 nan 8.290 nan 0.000 0.550 158 G N -0.880 107.534 108.800 -0.643 0.000 2.801 158 G HA2 -0.140 3.822 3.960 0.004 0.000 0.244 158 G HA3 -0.140 3.822 3.960 0.004 0.000 0.244 158 G C -0.019 174.529 174.900 -0.587 0.000 1.385 158 G CA -0.241 44.546 45.100 -0.521 0.000 0.894 158 G HN 0.965 nan 8.290 nan 0.000 0.562 159 L N -0.288 120.252 121.223 -1.139 0.000 2.559 159 L HA 0.425 4.767 4.340 0.004 0.000 0.274 159 L C 0.678 177.199 176.870 -0.582 0.000 1.205 159 L CA 0.227 54.611 54.840 -0.761 0.000 0.907 159 L CB 0.625 42.276 42.059 -0.679 0.000 1.153 159 L HN 0.607 nan 8.230 nan 0.000 0.490 160 V N 6.208 125.935 119.914 -0.312 0.000 2.370 160 V HA 0.454 4.576 4.120 0.004 0.000 0.279 160 V C -0.197 175.793 176.094 -0.174 0.000 1.029 160 V CA -0.721 61.434 62.300 -0.241 0.000 0.870 160 V CB 1.405 33.033 31.823 -0.325 0.000 0.984 160 V HN 0.542 nan 8.190 nan 0.000 0.451 161 V N 2.674 122.568 119.914 -0.033 0.000 2.581 161 V HA 1.040 5.163 4.120 0.004 0.000 0.303 161 V C 0.508 176.780 176.094 0.297 0.000 1.041 161 V CA -0.232 62.121 62.300 0.088 0.000 0.907 161 V CB 1.236 33.117 31.823 0.097 0.000 0.994 161 V HN 1.013 nan 8.190 nan 0.000 0.442 162 G N 0.935 109.934 108.800 0.332 0.000 2.682 162 G HA2 0.681 4.643 3.960 0.004 0.000 0.290 162 G HA3 0.681 4.643 3.960 0.004 0.000 0.290 162 G C -1.162 173.839 174.900 0.167 0.000 1.425 162 G CA -0.306 45.016 45.100 0.370 0.000 0.807 162 G HN 0.773 nan 8.290 nan 0.000 0.482 163 T N -1.154 113.220 114.554 -0.300 0.000 2.773 163 T HA 0.719 5.072 4.350 0.004 0.000 0.278 163 T C -1.165 173.375 174.700 -0.267 0.000 1.011 163 T CA -0.486 61.412 62.100 -0.335 0.000 1.014 163 T CB 1.235 69.609 68.868 -0.823 0.000 1.293 163 T HN 0.350 nan 8.240 nan 0.000 0.554 164 I N 2.248 122.694 120.570 -0.207 0.000 2.439 164 I HA 0.395 4.567 4.170 0.004 0.000 0.285 164 I C -0.060 175.982 176.117 -0.124 0.000 1.021 164 I CA -0.740 60.484 61.300 -0.127 0.000 1.091 164 I CB 1.616 39.572 38.000 -0.074 0.000 1.242 164 I HN 0.517 nan 8.210 nan 0.000 0.439 165 I N 6.824 127.334 120.570 -0.099 0.000 2.828 165 I HA -0.053 4.119 4.170 0.004 0.000 0.292 165 I C 0.296 176.411 176.117 -0.003 0.000 1.206 165 I CA 0.909 62.158 61.300 -0.085 0.000 1.420 165 I CB -0.361 37.656 38.000 0.029 0.000 1.368 165 I HN 0.530 nan 8.210 nan 0.000 0.556 166 K N 7.979 128.372 120.400 -0.012 0.000 2.378 166 K HA 0.484 4.806 4.320 0.004 0.000 0.252 166 K C -2.046 174.566 176.600 0.020 0.000 0.931 166 K CA -1.480 54.815 56.287 0.013 0.000 0.794 166 K CB 2.097 34.597 32.500 0.000 0.000 1.181 166 K HN 0.451 nan 8.250 nan 0.000 0.425 167 P HA 0.076 nan 4.420 nan 0.000 0.271 167 P C 0.105 177.445 177.300 0.066 0.000 1.218 167 P CA -0.236 62.886 63.100 0.036 0.000 0.780 167 P CB 1.101 32.812 31.700 0.018 0.000 0.901 168 K N 0.935 121.370 120.400 0.058 0.000 2.360 168 K HA 0.001 4.323 4.320 0.004 0.000 0.201 168 K C 0.361 177.019 176.600 0.097 0.000 1.046 168 K CA 0.897 57.229 56.287 0.075 0.000 0.940 168 K CB -0.011 32.524 32.500 0.060 0.000 0.748 168 K HN 0.451 nan 8.250 nan 0.000 0.465 169 L N -1.806 119.471 121.223 0.089 0.000 2.700 169 L HA 0.307 4.650 4.340 0.004 0.000 0.255 169 L C -0.268 176.606 176.870 0.006 0.000 0.933 169 L CA -0.173 54.742 54.840 0.125 0.000 0.920 169 L CB 1.998 44.152 42.059 0.158 0.000 1.472 169 L HN 0.351 nan 8.230 nan 0.000 0.426 170 G N 1.808 110.530 108.800 -0.131 0.000 2.152 170 G HA2 0.033 3.995 3.960 0.004 0.000 0.058 170 G HA3 0.033 3.995 3.960 0.004 0.000 0.058 170 G C -0.943 173.783 174.900 -0.289 0.000 0.966 170 G CA -0.503 44.387 45.100 -0.349 0.000 1.149 170 G HN 0.458 nan 8.290 nan 0.000 0.402 171 L N 2.291 123.449 121.223 -0.109 0.000 4.468 171 L HA -0.111 4.231 4.340 0.004 0.000 0.552 171 L C 1.558 178.464 176.870 0.060 0.000 0.901 171 L CA 0.982 55.823 54.840 0.002 0.000 0.566 171 L CB -0.804 41.321 42.059 0.110 0.000 0.683 171 L HN 0.626 nan 8.230 nan 0.000 1.080 172 R N 5.643 126.170 120.500 0.045 0.000 3.127 172 R HA -0.003 4.340 4.340 0.004 0.000 0.290 172 R C -1.092 175.284 176.300 0.127 0.000 1.089 172 R CA -0.319 55.846 56.100 0.109 0.000 1.188 172 R CB -0.615 29.726 30.300 0.068 0.000 1.175 172 R HN 0.427 nan 8.270 nan 0.000 0.550 173 P HA -0.181 nan 4.420 nan 0.000 0.217 173 P C 0.680 178.062 177.300 0.136 0.000 1.150 173 P CA 1.486 64.664 63.100 0.129 0.000 0.832 173 P CB 0.088 31.843 31.700 0.092 0.000 0.787 174 K N -0.523 119.932 120.400 0.092 0.000 2.001 174 K HA -0.065 4.257 4.320 0.004 0.000 0.208 174 K C -0.483 176.160 176.600 0.071 0.000 1.048 174 K CA 1.751 58.077 56.287 0.066 0.000 0.932 174 K CB -1.566 30.957 32.500 0.038 0.000 0.715 174 K HN 0.073 nan 8.250 nan 0.000 0.437 175 P HA -0.218 nan 4.420 nan 0.000 0.217 175 P C 1.217 178.562 177.300 0.076 0.000 1.158 175 P CA 1.356 64.494 63.100 0.063 0.000 0.887 175 P CB -0.119 31.620 31.700 0.065 0.000 0.792 176 F N 0.286 120.241 119.950 0.009 0.000 2.113 176 F HA -0.118 4.411 4.527 0.004 0.000 0.297 176 F C 2.179 177.967 175.800 -0.019 0.000 1.103 176 F CA 1.644 59.644 58.000 0.001 0.000 1.248 176 F CB -0.897 38.119 39.000 0.026 0.000 0.999 176 F HN -0.135 nan 8.300 nan 0.000 0.475 177 A N 0.149 123.018 122.820 0.081 0.000 1.858 177 A HA -0.196 4.126 4.320 0.004 0.000 0.216 177 A C 2.044 179.579 177.584 -0.080 0.000 1.190 177 A CA 1.876 53.902 52.037 -0.019 0.000 0.617 177 A CB -0.977 18.059 19.000 0.060 0.000 0.827 177 A HN 0.418 nan 8.150 nan 0.000 0.443 178 E N 0.017 120.202 120.200 -0.026 0.000 2.070 178 E HA -0.138 4.214 4.350 0.004 0.000 0.197 178 E C 2.179 178.766 176.600 -0.021 0.000 1.004 178 E CA 1.532 57.937 56.400 0.008 0.000 0.805 178 E CB -0.634 29.077 29.700 0.018 0.000 0.744 178 E HN 0.550 nan 8.360 nan 0.000 0.451 179 A N -0.482 122.269 122.820 -0.115 0.000 2.121 179 A HA -0.163 4.159 4.320 0.004 0.000 0.218 179 A C 2.409 179.828 177.584 -0.276 0.000 1.154 179 A CA 1.279 53.216 52.037 -0.166 0.000 0.679 179 A CB -0.636 18.256 19.000 -0.180 0.000 0.795 179 A HN 0.378 nan 8.150 nan 0.000 0.458 180 C N -2.051 117.008 119.300 -0.402 0.000 2.543 180 C HA -0.012 4.450 4.460 0.004 0.000 0.281 180 C C 2.592 177.418 174.990 -0.274 0.000 1.276 180 C CA 0.902 59.559 59.018 -0.602 0.000 1.700 180 C CB -1.249 26.003 27.740 -0.812 0.000 2.093 180 C HN 0.804 nan 8.230 nan 0.000 0.488 181 H N 1.488 120.537 119.070 -0.036 0.000 2.265 181 H HA -0.231 4.327 4.556 0.004 0.000 0.293 181 H C 2.209 177.616 175.328 0.132 0.000 1.089 181 H CA 2.366 58.511 56.048 0.162 0.000 1.244 181 H CB -0.308 29.506 29.762 0.088 0.000 1.355 181 H HN 0.404 nan 8.280 nan 0.000 0.485 182 A N 0.190 122.912 122.820 -0.164 0.000 2.019 182 A HA -0.146 4.177 4.320 0.004 0.000 0.219 182 A C 2.250 179.777 177.584 -0.095 0.000 1.164 182 A CA 1.310 53.254 52.037 -0.156 0.000 0.644 182 A CB -0.948 18.042 19.000 -0.017 0.000 0.805 182 A HN 0.597 nan 8.150 nan 0.000 0.449 183 F N -1.739 118.086 119.950 -0.208 0.000 2.387 183 F HA 0.100 4.629 4.527 0.004 0.000 0.294 183 F C 1.330 177.052 175.800 -0.130 0.000 1.093 183 F CA 0.128 58.004 58.000 -0.208 0.000 1.420 183 F CB -0.160 38.690 39.000 -0.249 0.000 1.086 183 F HN 0.307 nan 8.300 nan 0.000 0.531 184 W N 1.973 123.277 121.300 0.007 0.000 3.223 184 W HA 0.088 4.750 4.660 0.004 0.000 0.249 184 W C 0.173 176.569 176.519 -0.204 0.000 1.331 184 W CA 0.393 57.703 57.345 -0.058 0.000 1.522 184 W CB -1.000 28.481 29.460 0.035 0.000 1.098 184 W HN 0.078 nan 8.180 nan 0.000 0.729 185 L N -0.263 120.887 121.223 -0.121 0.000 3.154 185 L HA 0.372 4.714 4.340 0.004 0.000 0.266 185 L C 1.328 178.053 176.870 -0.242 0.000 1.300 185 L CA 0.223 54.964 54.840 -0.166 0.000 1.028 185 L CB -0.106 41.832 42.059 -0.203 0.000 1.412 185 L HN -0.028 nan 8.230 nan 0.000 0.564 186 G N -1.034 107.560 108.800 -0.343 0.000 4.259 186 G HA2 0.106 4.068 3.960 0.004 0.000 0.193 186 G HA3 0.106 4.068 3.960 0.004 0.000 0.193 186 G C 0.494 175.144 174.900 -0.417 0.000 1.373 186 G CA 0.357 45.209 45.100 -0.414 0.000 1.011 186 G HN 0.280 nan 8.290 nan 0.000 0.408 187 G N 0.043 108.367 108.800 -0.792 0.000 2.616 187 G HA2 0.440 4.402 3.960 0.004 0.000 0.268 187 G HA3 0.440 4.402 3.960 0.004 0.000 0.268 187 G C 0.006 174.977 174.900 0.118 0.000 1.213 187 G CA 0.423 45.229 45.100 -0.490 0.000 0.926 187 G HN 0.121 nan 8.290 nan 0.000 0.523 188 D N -1.024 119.597 120.400 0.368 0.000 2.652 188 D HA 0.036 4.678 4.640 0.004 0.000 0.261 188 D C -0.177 176.536 176.300 0.688 0.000 1.024 188 D CA 0.601 54.828 54.000 0.379 0.000 0.958 188 D CB 0.384 41.307 40.800 0.205 0.000 1.113 188 D HN 0.186 nan 8.370 nan 0.000 0.471 189 F N 1.586 121.829 119.950 0.490 0.000 2.427 189 F HA 0.435 4.964 4.527 0.004 0.000 0.348 189 F C -0.648 175.311 175.800 0.265 0.000 1.125 189 F CA -0.751 57.505 58.000 0.427 0.000 0.989 189 F CB 0.734 39.818 39.000 0.140 0.000 1.165 189 F HN -0.273 nan 8.300 nan 0.000 0.442 190 I N 5.663 126.206 120.570 -0.044 0.000 2.607 190 I HA 0.460 4.632 4.170 0.004 0.000 0.305 190 I C -0.988 174.808 176.117 -0.535 0.000 0.995 190 I CA -0.835 60.252 61.300 -0.356 0.000 1.148 190 I CB 2.065 39.779 38.000 -0.477 0.000 1.323 190 I HN 0.552 nan 8.210 nan 0.000 0.461 191 K N 2.511 122.666 120.400 -0.409 0.000 2.464 191 K HA 0.536 4.858 4.320 0.004 0.000 0.253 191 K C -1.415 175.116 176.600 -0.115 0.000 0.933 191 K CA -0.952 55.070 56.287 -0.442 0.000 0.801 191 K CB 1.463 33.749 32.500 -0.357 0.000 1.271 191 K HN 0.562 nan 8.250 nan 0.000 0.430 192 N N 1.144 119.807 118.700 -0.060 0.000 2.381 192 N HA 0.059 4.801 4.740 0.004 0.000 0.254 192 N C -0.465 175.076 175.510 0.052 0.000 1.264 192 N CA -0.565 52.580 53.050 0.158 0.000 0.942 192 N CB 0.373 38.965 38.487 0.175 0.000 1.190 192 N HN 0.630 nan 8.380 nan 0.000 0.495 193 D N -0.779 119.671 120.400 0.082 0.000 2.380 193 D HA -0.036 4.606 4.640 0.004 0.000 0.254 193 D C 1.176 177.515 176.300 0.066 0.000 1.288 193 D CA -0.294 53.740 54.000 0.058 0.000 1.008 193 D CB 0.471 41.311 40.800 0.067 0.000 1.099 193 D HN 0.692 nan 8.370 nan 0.000 0.537 194 E N -0.330 119.940 120.200 0.117 0.000 2.110 194 E HA -0.103 4.250 4.350 0.004 0.000 0.193 194 E C -1.484 175.152 176.600 0.060 0.000 0.988 194 E CA 0.810 57.288 56.400 0.130 0.000 0.804 194 E CB -2.202 27.627 29.700 0.215 0.000 0.745 194 E HN 0.294 nan 8.360 nan 0.000 0.458 195 P HA 0.228 nan 4.420 nan 0.000 0.235 195 P C -0.894 176.414 177.300 0.013 0.000 1.725 195 P CA 0.137 63.256 63.100 0.032 0.000 0.894 195 P CB -0.166 31.564 31.700 0.050 0.000 1.704 196 Q N -0.172 119.626 119.800 -0.005 0.000 2.323 196 Q HA 0.653 4.995 4.340 0.004 0.000 0.271 196 Q C 0.216 176.185 176.000 -0.052 0.000 1.048 196 Q CA -0.466 55.314 55.803 -0.039 0.000 0.792 196 Q CB 2.070 30.777 28.738 -0.053 0.000 1.280 196 Q HN 0.230 nan 8.270 nan 0.000 0.441 197 G N 1.836 110.591 108.800 -0.074 0.000 3.218 197 G HA2 0.013 3.975 3.960 0.004 0.000 0.143 197 G HA3 0.013 3.975 3.960 0.004 0.000 0.143 197 G C -1.013 173.831 174.900 -0.093 0.000 1.220 197 G CA -0.508 44.555 45.100 -0.061 0.000 1.382 197 G HN 0.449 nan 8.290 nan 0.000 0.682 198 N N 1.591 120.230 118.700 -0.102 0.000 3.188 198 N HA 0.466 5.209 4.740 0.004 0.000 0.279 198 N C -0.346 175.031 175.510 -0.222 0.000 1.213 198 N CA -0.127 52.842 53.050 -0.134 0.000 1.138 198 N CB 0.555 38.980 38.487 -0.102 0.000 1.417 198 N HN 0.204 nan 8.380 nan 0.000 0.526 199 Q N 1.282 120.872 119.800 -0.351 0.000 2.340 199 Q HA 0.253 4.595 4.340 0.004 0.000 0.249 199 Q C -1.270 174.356 176.000 -0.624 0.000 0.957 199 Q CA -1.760 53.646 55.803 -0.663 0.000 0.882 199 Q CB 0.625 28.622 28.738 -1.235 0.000 1.235 199 Q HN 0.317 nan 8.270 nan 0.000 0.439 200 P HA -0.193 nan 4.420 nan 0.000 0.217 200 P C 0.787 178.013 177.300 -0.124 0.000 1.148 200 P CA 1.374 64.328 63.100 -0.244 0.000 0.828 200 P CB -0.060 31.548 31.700 -0.153 0.000 0.783 201 F N -0.322 119.621 119.950 -0.012 0.000 2.407 201 F HA 0.380 4.909 4.527 0.004 0.000 0.299 201 F C 0.933 176.728 175.800 -0.008 0.000 1.097 201 F CA -0.270 57.726 58.000 -0.007 0.000 1.422 201 F CB -1.226 37.772 39.000 -0.003 0.000 1.067 201 F HN -0.098 nan 8.300 nan 0.000 0.539 202 A N 1.595 124.556 122.820 0.234 0.000 3.158 202 A HA 0.476 4.798 4.320 0.004 0.000 0.302 202 A C -2.994 174.577 177.584 -0.022 0.000 1.162 202 A CA -1.002 51.129 52.037 0.157 0.000 0.824 202 A CB -0.110 19.114 19.000 0.373 0.000 1.322 202 A HN 0.032 nan 8.150 nan 0.000 0.510 203 P HA 0.126 nan 4.420 nan 0.000 0.287 203 P C 1.321 178.603 177.300 -0.030 0.000 1.294 203 P CA -0.192 62.873 63.100 -0.058 0.000 0.776 203 P CB 1.376 33.045 31.700 -0.052 0.000 0.889 204 L N 4.703 125.907 121.223 -0.033 0.000 2.244 204 L HA -0.315 4.027 4.340 0.004 0.000 0.239 204 L C 2.238 179.160 176.870 0.086 0.000 1.131 204 L CA 2.331 57.185 54.840 0.024 0.000 0.854 204 L CB -1.031 41.022 42.059 -0.010 0.000 0.951 204 L HN 0.534 nan 8.230 nan 0.000 0.449 205 R N -0.445 120.038 120.500 -0.029 0.000 2.115 205 R HA -0.240 4.102 4.340 0.004 0.000 0.239 205 R C 1.797 178.191 176.300 0.156 0.000 1.133 205 R CA 2.469 58.547 56.100 -0.037 0.000 0.935 205 R CB -0.478 29.698 30.300 -0.205 0.000 0.853 205 R HN 0.786 nan 8.270 nan 0.000 0.433 206 D N -1.317 119.129 120.400 0.076 0.000 2.110 206 D HA -0.071 4.571 4.640 0.004 0.000 0.202 206 D C 1.594 177.944 176.300 0.083 0.000 0.975 206 D CA 1.140 55.188 54.000 0.079 0.000 0.839 206 D CB -0.816 40.014 40.800 0.049 0.000 0.996 206 D HN -0.031 nan 8.370 nan 0.000 0.464 207 T N 0.235 114.832 114.554 0.072 0.000 2.836 207 T HA -0.126 4.226 4.350 0.004 0.000 0.268 207 T C 1.562 176.330 174.700 0.114 0.000 1.080 207 T CA 0.805 62.946 62.100 0.070 0.000 1.128 207 T CB -0.124 68.732 68.868 -0.020 0.000 0.839 207 T HN 0.202 nan 8.240 nan 0.000 0.507 208 I N 0.164 120.819 120.570 0.142 0.000 3.265 208 I HA 0.166 4.339 4.170 0.004 0.000 0.282 208 I C 2.672 178.748 176.117 -0.067 0.000 1.207 208 I CA 0.473 61.871 61.300 0.164 0.000 1.449 208 I CB -0.916 37.278 38.000 0.324 0.000 1.121 208 I HN 0.168 nan 8.210 nan 0.000 0.442 209 A N 0.771 123.565 122.820 -0.043 0.000 1.929 209 A HA -0.134 4.188 4.320 0.004 0.000 0.216 209 A C 2.212 179.704 177.584 -0.153 0.000 1.176 209 A CA 1.113 53.068 52.037 -0.137 0.000 0.628 209 A CB -0.491 18.497 19.000 -0.022 0.000 0.816 209 A HN 0.268 nan 8.150 nan 0.000 0.444 210 L N -0.446 120.739 121.223 -0.063 0.000 1.961 210 L HA -0.097 4.245 4.340 0.004 0.000 0.209 210 L C 2.550 179.388 176.870 -0.054 0.000 1.075 210 L CA 1.730 56.553 54.840 -0.028 0.000 0.749 210 L CB -0.643 41.438 42.059 0.038 0.000 0.890 210 L HN 0.180 nan 8.230 nan 0.000 0.433 211 V N 0.114 120.019 119.914 -0.016 0.000 2.277 211 V HA -0.426 3.696 4.120 0.004 0.000 0.253 211 V C 2.643 178.632 176.094 -0.175 0.000 1.067 211 V CA 2.089 64.359 62.300 -0.050 0.000 1.047 211 V CB -1.363 30.426 31.823 -0.058 0.000 0.649 211 V HN 0.608 nan 8.190 nan 0.000 0.447 212 A N -0.497 121.972 122.820 -0.585 0.000 2.015 212 A HA -0.243 4.079 4.320 0.004 0.000 0.219 212 A C 2.026 179.411 177.584 -0.331 0.000 1.163 212 A CA 1.886 53.445 52.037 -0.797 0.000 0.646 212 A CB -0.533 17.812 19.000 -1.091 0.000 0.806 212 A HN 0.651 nan 8.150 nan 0.000 0.448 213 D N -0.010 120.257 120.400 -0.223 0.000 2.120 213 D HA 0.038 4.680 4.640 0.004 0.000 0.202 213 D C 2.016 178.276 176.300 -0.067 0.000 0.972 213 D CA 1.518 55.442 54.000 -0.127 0.000 0.837 213 D CB -0.284 40.457 40.800 -0.098 0.000 0.989 213 D HN 0.264 nan 8.370 nan 0.000 0.469 214 A N 0.261 123.070 122.820 -0.019 0.000 1.972 214 A HA -0.115 4.207 4.320 0.004 0.000 0.219 214 A C 2.357 180.045 177.584 0.173 0.000 1.169 214 A CA 1.607 53.697 52.037 0.088 0.000 0.635 214 A CB -0.751 18.349 19.000 0.168 0.000 0.810 214 A HN 0.405 nan 8.150 nan 0.000 0.446 215 M N -0.072 119.573 119.600 0.074 0.000 2.059 215 M HA -0.207 4.275 4.480 0.004 0.000 0.259 215 M C 2.181 178.439 176.300 -0.071 0.000 1.072 215 M CA 2.078 57.320 55.300 -0.097 0.000 1.117 215 M CB -0.177 32.331 32.600 -0.154 0.000 1.320 215 M HN 0.473 nan 8.290 nan 0.000 0.408 216 R N -0.676 119.789 120.500 -0.060 0.000 2.241 216 R HA -0.086 4.257 4.340 0.004 0.000 0.224 216 R C 2.045 178.345 176.300 -0.001 0.000 1.101 216 R CA 0.921 56.996 56.100 -0.042 0.000 0.995 216 R CB -0.479 29.790 30.300 -0.051 0.000 0.870 216 R HN 0.448 nan 8.270 nan 0.000 0.463 217 R N 1.033 121.552 120.500 0.032 0.000 2.057 217 R HA 0.031 4.373 4.340 0.004 0.000 0.229 217 R C 2.457 178.848 176.300 0.153 0.000 1.136 217 R CA 1.325 57.458 56.100 0.055 0.000 0.952 217 R CB -0.351 29.919 30.300 -0.050 0.000 0.848 217 R HN 0.238 nan 8.270 nan 0.000 0.430 218 A N 1.537 124.504 122.820 0.246 0.000 1.972 218 A HA -0.193 4.130 4.320 0.004 0.000 0.219 218 A C 1.616 179.233 177.584 0.055 0.000 1.169 218 A CA 1.299 53.446 52.037 0.183 0.000 0.635 218 A CB -0.316 18.804 19.000 0.201 0.000 0.810 218 A HN 0.467 nan 8.150 nan 0.000 0.446 219 Q N -1.037 118.772 119.800 0.014 0.000 2.222 219 Q HA 0.193 4.535 4.340 0.004 0.000 0.206 219 Q C -0.074 175.933 176.000 0.012 0.000 0.877 219 Q CA 0.319 56.119 55.803 -0.004 0.000 0.958 219 Q CB 0.160 28.890 28.738 -0.013 0.000 1.075 219 Q HN 0.527 nan 8.270 nan 0.000 0.483 220 D N 1.929 122.344 120.400 0.025 0.000 2.999 220 D HA -0.040 4.602 4.640 0.004 0.000 0.273 220 D C 1.006 177.323 176.300 0.028 0.000 1.485 220 D CA 0.364 54.378 54.000 0.023 0.000 1.101 220 D CB 0.179 40.992 40.800 0.022 0.000 1.109 220 D HN 0.206 nan 8.370 nan 0.000 0.368 221 E N 0.007 120.233 120.200 0.043 0.000 2.492 221 E HA -0.143 4.210 4.350 0.004 0.000 0.204 221 E C 1.034 177.650 176.600 0.027 0.000 1.073 221 E CA 1.358 57.784 56.400 0.044 0.000 0.887 221 E CB -0.245 29.505 29.700 0.082 0.000 0.813 221 E HN 0.372 nan 8.360 nan 0.000 0.562 222 T N -5.319 109.246 114.554 0.018 0.000 2.969 222 T HA 0.349 4.701 4.350 0.004 0.000 0.258 222 T C 1.593 176.296 174.700 0.004 0.000 0.962 222 T CA 0.440 62.543 62.100 0.005 0.000 0.903 222 T CB 0.783 69.647 68.868 -0.006 0.000 1.177 222 T HN 0.222 nan 8.240 nan 0.000 0.511 223 G N 2.159 110.964 108.800 0.008 0.000 2.328 223 G HA2 -0.285 3.677 3.960 0.004 0.000 0.256 223 G HA3 -0.285 3.677 3.960 0.004 0.000 0.256 223 G C -0.069 174.835 174.900 0.006 0.000 1.014 223 G CA 0.591 45.695 45.100 0.008 0.000 0.620 223 G HN 0.977 nan 8.290 nan 0.000 0.530 224 E N 0.278 120.478 120.200 -0.000 0.000 2.222 224 E HA 0.777 5.130 4.350 0.004 0.000 0.267 224 E C 0.053 176.640 176.600 -0.021 0.000 0.963 224 E CA -0.545 55.850 56.400 -0.008 0.000 0.837 224 E CB 1.676 31.372 29.700 -0.007 0.000 1.183 224 E HN 0.903 nan 8.360 nan 0.000 0.403 225 A N 1.789 124.586 122.820 -0.039 0.000 2.301 225 A HA 0.435 4.758 4.320 0.004 0.000 0.298 225 A C -0.724 176.802 177.584 -0.097 0.000 1.185 225 A CA -0.755 51.236 52.037 -0.076 0.000 0.830 225 A CB 0.424 19.322 19.000 -0.169 0.000 1.112 225 A HN 0.375 nan 8.150 nan 0.000 0.508 226 K N 1.469 121.784 120.400 -0.141 0.000 2.182 226 K HA 0.686 5.009 4.320 0.004 0.000 0.262 226 K C -0.906 175.619 176.600 -0.124 0.000 0.957 226 K CA -0.065 56.039 56.287 -0.305 0.000 0.842 226 K CB 1.437 33.424 32.500 -0.855 0.000 1.099 226 K HN 0.610 nan 8.250 nan 0.000 0.438 227 L N 2.862 124.133 121.223 0.080 0.000 2.346 227 L HA 0.582 4.924 4.340 0.004 0.000 0.274 227 L C -0.925 176.258 176.870 0.521 0.000 1.007 227 L CA -1.037 53.975 54.840 0.286 0.000 0.818 227 L CB 1.053 43.359 42.059 0.412 0.000 1.284 227 L HN 0.435 nan 8.230 nan 0.000 0.424 228 F N 1.375 121.410 119.950 0.142 0.000 2.539 228 F HA 0.391 4.920 4.527 0.004 0.000 0.318 228 F C -0.066 175.654 175.800 -0.133 0.000 1.135 228 F CA -0.610 57.431 58.000 0.068 0.000 0.915 228 F CB 2.127 41.247 39.000 0.199 0.000 1.176 228 F HN 0.266 nan 8.300 nan 0.000 0.440 229 S N 5.045 120.157 115.700 -0.979 0.000 2.512 229 S HA 0.736 5.208 4.470 0.004 0.000 0.291 229 S C -0.490 173.548 174.600 -0.937 0.000 1.151 229 S CA -0.399 57.395 58.200 -0.678 0.000 1.120 229 S CB -0.333 62.566 63.200 -0.500 0.000 1.029 229 S HN 0.824 nan 8.310 nan 0.000 0.485 230 A N 4.363 126.724 122.820 -0.766 0.000 2.309 230 A HA 0.406 4.728 4.320 0.004 0.000 0.290 230 A C 0.348 177.799 177.584 -0.223 0.000 1.206 230 A CA -0.623 51.139 52.037 -0.458 0.000 0.850 230 A CB 0.001 18.912 19.000 -0.149 0.000 1.118 230 A HN 0.767 nan 8.150 nan 0.000 0.523 231 N N 2.581 121.185 118.700 -0.159 0.000 2.406 231 N HA 0.117 4.860 4.740 0.004 0.000 0.274 231 N C -0.034 175.450 175.510 -0.043 0.000 1.249 231 N CA -0.050 52.943 53.050 -0.095 0.000 0.951 231 N CB -0.240 38.206 38.487 -0.068 0.000 1.241 231 N HN 0.596 nan 8.380 nan 0.000 0.485 232 I N -0.038 120.509 120.570 -0.038 0.000 3.283 232 I HA 0.340 4.513 4.170 0.004 0.000 0.342 232 I C -0.435 175.687 176.117 0.008 0.000 1.510 232 I CA -0.686 60.612 61.300 -0.004 0.000 1.006 232 I CB 0.412 38.406 38.000 -0.010 0.000 1.596 232 I HN 0.024 nan 8.210 nan 0.000 0.509 233 T N 2.867 117.416 114.554 -0.008 0.000 2.729 233 T HA 0.759 5.111 4.350 0.004 0.000 0.296 233 T C 0.109 174.805 174.700 -0.006 0.000 0.928 233 T CA -0.167 61.925 62.100 -0.013 0.000 1.045 233 T CB 0.964 69.814 68.868 -0.029 0.000 0.902 233 T HN 0.623 nan 8.240 nan 0.000 0.500 234 A N 3.005 125.826 122.820 0.000 0.000 2.572 234 A HA 0.596 4.918 4.320 0.004 0.000 0.295 234 A C 0.566 178.153 177.584 0.005 0.000 1.072 234 A CA -0.727 51.313 52.037 0.005 0.000 0.691 234 A CB 1.181 20.196 19.000 0.024 0.000 1.291 234 A HN 0.594 nan 8.150 nan 0.000 0.404 235 D N 0.384 120.786 120.400 0.003 0.000 2.104 235 D HA -0.091 4.551 4.640 0.004 0.000 0.194 235 D C 0.170 176.482 176.300 0.019 0.000 0.994 235 D CA 1.960 55.961 54.000 0.002 0.000 0.830 235 D CB 0.130 40.931 40.800 0.001 0.000 0.959 235 D HN 0.626 nan 8.370 nan 0.000 0.452 236 D N -0.734 119.689 120.400 0.039 0.000 2.316 236 D HA 0.097 4.739 4.640 0.004 0.000 0.245 236 D C -1.826 174.541 176.300 0.111 0.000 1.171 236 D CA -2.058 51.990 54.000 0.080 0.000 0.856 236 D CB 1.652 42.498 40.800 0.077 0.000 1.090 236 D HN -0.164 nan 8.370 nan 0.000 0.476 237 P HA -0.171 nan 4.420 nan 0.000 0.216 237 P C 1.001 178.319 177.300 0.030 0.000 1.154 237 P CA 1.145 64.281 63.100 0.059 0.000 0.865 237 P CB 0.018 31.753 31.700 0.060 0.000 0.789 238 F N -0.702 119.247 119.950 -0.001 0.000 2.293 238 F HA -0.083 4.447 4.527 0.004 0.000 0.300 238 F C 2.405 178.218 175.800 0.023 0.000 1.086 238 F CA 1.164 59.167 58.000 0.005 0.000 1.375 238 F CB -0.616 38.382 39.000 -0.003 0.000 1.045 238 F HN 0.003 nan 8.300 nan 0.000 0.516 239 E N 0.500 120.804 120.200 0.173 0.000 2.051 239 E HA -0.126 4.226 4.350 0.004 0.000 0.189 239 E C 2.440 179.094 176.600 0.090 0.000 0.979 239 E CA 0.768 57.233 56.400 0.108 0.000 0.803 239 E CB -0.119 29.624 29.700 0.072 0.000 0.761 239 E HN 0.305 nan 8.360 nan 0.000 0.451 240 I N 1.569 122.184 120.570 0.075 0.000 2.074 240 I HA -0.383 3.789 4.170 0.004 0.000 0.238 240 I C 2.550 178.751 176.117 0.141 0.000 1.037 240 I CA 1.488 62.837 61.300 0.081 0.000 1.301 240 I CB -0.567 37.464 38.000 0.051 0.000 1.016 240 I HN 0.199 nan 8.210 nan 0.000 0.400 241 I N 0.782 121.403 120.570 0.086 0.000 2.264 241 I HA -0.289 3.884 4.170 0.004 0.000 0.248 241 I C 2.815 179.064 176.117 0.220 0.000 1.111 241 I CA 1.448 62.819 61.300 0.118 0.000 1.382 241 I CB -0.661 37.224 38.000 -0.191 0.000 1.060 241 I HN 0.251 nan 8.210 nan 0.000 0.418 242 A N 0.744 123.654 122.820 0.149 0.000 1.930 242 A HA -0.159 4.163 4.320 0.004 0.000 0.217 242 A C 2.450 180.141 177.584 0.179 0.000 1.175 242 A CA 1.174 53.304 52.037 0.156 0.000 0.627 242 A CB -0.476 18.594 19.000 0.117 0.000 0.815 242 A HN 0.283 nan 8.150 nan 0.000 0.443 243 R N -0.933 119.661 120.500 0.157 0.000 2.075 243 R HA -0.113 4.229 4.340 0.004 0.000 0.230 243 R C 2.460 178.869 176.300 0.180 0.000 1.140 243 R CA 1.329 57.520 56.100 0.151 0.000 0.928 243 R CB -0.859 29.502 30.300 0.101 0.000 0.834 243 R HN 0.516 nan 8.270 nan 0.000 0.429 244 G N 0.479 109.361 108.800 0.136 0.000 2.507 244 G HA2 -0.327 3.636 3.960 0.004 0.000 0.221 244 G HA3 -0.327 3.636 3.960 0.004 0.000 0.221 244 G C 1.201 176.075 174.900 -0.042 0.000 1.119 244 G CA 1.050 46.125 45.100 -0.041 0.000 0.751 244 G HN 0.446 nan 8.290 nan 0.000 0.574 245 E N -1.427 118.914 120.200 0.236 0.000 2.472 245 E HA 0.074 4.426 4.350 0.004 0.000 0.196 245 E C 1.646 178.363 176.600 0.195 0.000 1.033 245 E CA -0.426 56.120 56.400 0.244 0.000 0.886 245 E CB 0.042 29.939 29.700 0.327 0.000 0.944 245 E HN 0.526 nan 8.360 nan 0.000 0.492 246 Y N 0.234 120.592 120.300 0.097 0.000 2.231 246 Y HA -0.093 4.459 4.550 0.004 0.000 0.294 246 Y C 1.928 177.899 175.900 0.118 0.000 1.120 246 Y CA 1.409 59.564 58.100 0.091 0.000 1.141 246 Y CB -0.484 38.023 38.460 0.078 0.000 1.022 246 Y HN -0.030 nan 8.280 nan 0.000 0.523 247 V N 1.143 121.098 119.914 0.069 0.000 2.220 247 V HA -0.296 3.826 4.120 0.004 0.000 0.246 247 V C 2.110 178.297 176.094 0.155 0.000 1.049 247 V CA 2.611 64.997 62.300 0.144 0.000 1.003 247 V CB -0.795 31.134 31.823 0.176 0.000 0.634 247 V HN 0.503 nan 8.190 nan 0.000 0.444 248 L N -0.164 121.075 121.223 0.027 0.000 2.265 248 L HA -0.139 4.204 4.340 0.004 0.000 0.215 248 L C 2.501 179.400 176.870 0.049 0.000 1.117 248 L CA 1.883 56.740 54.840 0.028 0.000 0.782 248 L CB -0.733 41.307 42.059 -0.032 0.000 0.914 248 L HN 0.454 nan 8.230 nan 0.000 0.441 249 E N -0.585 119.621 120.200 0.010 0.000 2.166 249 E HA -0.069 4.283 4.350 0.004 0.000 0.192 249 E C 2.135 178.682 176.600 -0.088 0.000 0.967 249 E CA 0.976 57.367 56.400 -0.016 0.000 0.840 249 E CB 0.121 29.823 29.700 0.003 0.000 0.795 249 E HN 0.335 nan 8.360 nan 0.000 0.470 250 T N 0.672 115.099 114.554 -0.212 0.000 2.737 250 T HA -0.100 4.252 4.350 0.004 0.000 0.265 250 T C 1.365 175.919 174.700 -0.243 0.000 1.038 250 T CA 0.995 62.904 62.100 -0.319 0.000 1.144 250 T CB -0.265 68.232 68.868 -0.618 0.000 0.866 250 T HN 0.075 nan 8.240 nan 0.000 0.434 251 F N 1.395 121.258 119.950 -0.146 0.000 2.407 251 F HA 0.125 4.655 4.527 0.004 0.000 0.299 251 F C 2.348 178.076 175.800 -0.119 0.000 1.097 251 F CA 0.437 58.369 58.000 -0.114 0.000 1.422 251 F CB -1.078 37.877 39.000 -0.075 0.000 1.067 251 F HN 0.301 nan 8.300 nan 0.000 0.539 252 G N 1.213 110.046 108.800 0.055 0.000 3.191 252 G HA2 -0.503 3.460 3.960 0.004 0.000 0.357 252 G HA3 -0.503 3.460 3.960 0.004 0.000 0.357 252 G C 1.542 176.445 174.900 0.006 0.000 1.651 252 G CA 1.414 46.522 45.100 0.014 0.000 1.737 252 G HN 0.436 nan 8.290 nan 0.000 0.865 253 E N 1.769 121.958 120.200 -0.019 0.000 2.274 253 E HA -0.079 4.273 4.350 0.004 0.000 0.194 253 E C 1.116 177.684 176.600 -0.054 0.000 0.996 253 E CA 1.481 57.867 56.400 -0.024 0.000 0.840 253 E CB -0.463 29.219 29.700 -0.029 0.000 0.772 253 E HN 0.802 nan 8.360 nan 0.000 0.491 254 N N 0.304 118.931 118.700 -0.121 0.000 2.610 254 N HA 0.442 5.184 4.740 0.004 0.000 0.307 254 N C 0.489 175.862 175.510 -0.228 0.000 1.813 254 N CA 0.328 53.151 53.050 -0.379 0.000 0.901 254 N CB 1.470 39.405 38.487 -0.919 0.000 1.354 254 N HN 0.133 nan 8.380 nan 0.000 0.491 255 A N 0.357 123.158 122.820 -0.032 0.000 2.067 255 A HA -0.043 4.280 4.320 0.004 0.000 0.217 255 A C 1.951 179.555 177.584 0.034 0.000 1.156 255 A CA 0.864 52.912 52.037 0.020 0.000 0.683 255 A CB -0.310 18.714 19.000 0.040 0.000 0.808 255 A HN 0.405 nan 8.150 nan 0.000 0.455 256 S N -0.509 115.255 115.700 0.107 0.000 2.607 256 S HA -0.059 4.413 4.470 0.004 0.000 0.224 256 S C 1.008 175.731 174.600 0.206 0.000 0.969 256 S CA 0.755 59.045 58.200 0.150 0.000 0.927 256 S CB -0.739 62.558 63.200 0.162 0.000 0.772 256 S HN 0.843 nan 8.310 nan 0.000 0.533 257 H N -0.168 118.892 119.070 -0.016 0.000 2.652 257 H HA 0.330 4.888 4.556 0.004 0.000 0.274 257 H C -0.439 174.859 175.328 -0.049 0.000 1.021 257 H CA -0.374 55.662 56.048 -0.021 0.000 1.187 257 H CB 0.585 30.328 29.762 -0.031 0.000 1.505 257 H HN 0.211 nan 8.280 nan 0.000 0.530 258 V N 2.544 122.455 119.914 -0.005 0.000 2.368 258 V HA 0.334 4.456 4.120 0.004 0.000 0.266 258 V C 0.471 176.536 176.094 -0.048 0.000 1.045 258 V CA -0.543 61.656 62.300 -0.169 0.000 0.899 258 V CB 0.628 32.244 31.823 -0.344 0.000 1.006 258 V HN 0.325 nan 8.190 nan 0.000 0.470 259 A N 5.759 128.585 122.820 0.010 0.000 2.286 259 A HA 0.800 5.123 4.320 0.004 0.000 0.286 259 A C -0.769 176.842 177.584 0.045 0.000 1.097 259 A CA -0.471 51.681 52.037 0.192 0.000 0.821 259 A CB 0.706 19.950 19.000 0.407 0.000 1.076 259 A HN 0.651 nan 8.150 nan 0.000 0.490 260 L N 1.313 122.596 121.223 0.100 0.000 2.305 260 L HA 0.512 4.855 4.340 0.004 0.000 0.284 260 L C -0.698 176.197 176.870 0.043 0.000 1.013 260 L CA -0.237 54.591 54.840 -0.020 0.000 0.819 260 L CB 1.369 43.369 42.059 -0.097 0.000 1.227 260 L HN 0.669 nan 8.230 nan 0.000 0.417 261 L N 5.603 126.790 121.223 -0.060 0.000 2.296 261 L HA 0.788 5.131 4.340 0.004 0.000 0.286 261 L C -1.147 175.690 176.870 -0.056 0.000 1.023 261 L CA -0.207 54.575 54.840 -0.096 0.000 0.812 261 L CB 1.745 43.614 42.059 -0.316 0.000 1.223 261 L HN 0.311 nan 8.230 nan 0.000 0.421 262 V N 4.645 124.544 119.914 -0.025 0.000 2.525 262 V HA 0.302 4.424 4.120 0.004 0.000 0.299 262 V C -0.207 175.840 176.094 -0.078 0.000 1.034 262 V CA -0.547 61.723 62.300 -0.051 0.000 0.863 262 V CB 1.674 33.467 31.823 -0.049 0.000 0.999 262 V HN 0.713 nan 8.190 nan 0.000 0.423 263 D N 3.674 124.019 120.400 -0.091 0.000 2.379 263 D HA 0.023 4.665 4.640 0.004 0.000 0.243 263 D C 2.021 178.252 176.300 -0.115 0.000 1.088 263 D CA 1.031 54.959 54.000 -0.120 0.000 0.925 263 D CB -0.146 40.597 40.800 -0.095 0.000 0.888 263 D HN 0.902 nan 8.370 nan 0.000 0.529 264 G N 0.432 109.086 108.800 -0.243 0.000 2.760 264 G HA2 -0.452 3.510 3.960 0.004 0.000 0.253 264 G HA3 -0.452 3.510 3.960 0.004 0.000 0.253 264 G C 1.187 176.031 174.900 -0.094 0.000 1.133 264 G CA 1.761 46.550 45.100 -0.519 0.000 0.759 264 G HN 0.484 nan 8.290 nan 0.000 0.678 265 Y N 0.713 121.025 120.300 0.021 0.000 2.265 265 Y HA 0.254 4.807 4.550 0.004 0.000 0.290 265 Y C 2.406 178.322 175.900 0.026 0.000 1.137 265 Y CA 1.362 59.534 58.100 0.120 0.000 1.147 265 Y CB -0.247 38.372 38.460 0.266 0.000 1.104 265 Y HN 0.461 nan 8.280 nan 0.000 0.514 266 V N 0.161 120.133 119.914 0.097 0.000 3.199 266 V HA 0.320 4.443 4.120 0.004 0.000 0.327 266 V C 0.293 176.359 176.094 -0.045 0.000 1.237 266 V CA 1.225 63.530 62.300 0.010 0.000 1.415 266 V CB -1.584 30.272 31.823 0.055 0.000 1.084 266 V HN 0.570 nan 8.190 nan 0.000 0.416 267 A N -1.076 121.693 122.820 -0.085 0.000 2.385 267 A HA 0.517 4.839 4.320 0.004 0.000 0.214 267 A C 1.184 178.713 177.584 -0.091 0.000 2.805 267 A CA 0.557 52.548 52.037 -0.077 0.000 1.499 267 A CB -1.013 17.948 19.000 -0.065 0.000 0.442 267 A HN 2.227 nan 8.150 nan 0.000 0.525 268 G N -0.400 108.330 108.800 -0.117 0.000 2.774 268 G HA2 0.134 4.096 3.960 0.004 0.000 0.279 268 G HA3 0.134 4.096 3.960 0.004 0.000 0.279 268 G C 1.253 176.093 174.900 -0.100 0.000 1.372 268 G CA 0.780 45.817 45.100 -0.106 0.000 0.913 268 G HN 1.892 nan 8.290 nan 0.000 0.562 269 A N -0.837 121.945 122.820 -0.064 0.000 1.986 269 A HA 0.165 4.487 4.320 0.004 0.000 0.220 269 A C 2.920 180.483 177.584 -0.035 0.000 1.171 269 A CA 3.298 55.311 52.037 -0.039 0.000 0.640 269 A CB -0.774 18.226 19.000 -0.001 0.000 0.811 269 A HN 2.344 nan 8.150 nan 0.000 0.451 270 A N -0.649 122.151 122.820 -0.033 0.000 2.016 270 A HA 0.341 4.663 4.320 0.004 0.000 0.217 270 A C 2.381 179.945 177.584 -0.034 0.000 1.162 270 A CA 1.505 53.528 52.037 -0.024 0.000 0.662 270 A CB -0.691 18.302 19.000 -0.013 0.000 0.812 270 A HN 0.931 nan 8.150 nan 0.000 0.450 271 A N 0.239 123.029 122.820 -0.050 0.000 1.873 271 A HA -0.011 4.311 4.320 0.004 0.000 0.215 271 A C 1.950 179.498 177.584 -0.061 0.000 1.186 271 A CA 1.532 53.536 52.037 -0.054 0.000 0.616 271 A CB -0.428 18.532 19.000 -0.067 0.000 0.823 271 A HN 0.357 nan 8.150 nan 0.000 0.442 272 I N 0.519 121.032 120.570 -0.094 0.000 2.179 272 I HA -0.166 4.007 4.170 0.004 0.000 0.242 272 I C 2.467 178.562 176.117 -0.036 0.000 1.088 272 I CA 2.078 63.323 61.300 -0.092 0.000 1.357 272 I CB -1.903 36.026 38.000 -0.118 0.000 1.051 272 I HN 0.272 nan 8.210 nan 0.000 0.409 273 T N 0.258 114.794 114.554 -0.030 0.000 2.915 273 T HA -0.115 4.237 4.350 0.004 0.000 0.269 273 T C 1.839 176.517 174.700 -0.037 0.000 1.071 273 T CA 1.601 63.689 62.100 -0.019 0.000 1.132 273 T CB -0.425 68.439 68.868 -0.006 0.000 0.878 273 T HN 0.350 nan 8.240 nan 0.000 0.479 274 T N 2.182 116.708 114.554 -0.047 0.000 2.674 274 T HA -0.048 4.304 4.350 0.004 0.000 0.265 274 T C 2.482 177.132 174.700 -0.084 0.000 1.039 274 T CA 1.248 63.297 62.100 -0.084 0.000 1.150 274 T CB -0.612 68.211 68.868 -0.076 0.000 0.864 274 T HN 0.468 nan 8.240 nan 0.000 0.427 275 A N 1.959 124.792 122.820 0.022 0.000 1.858 275 A HA -0.096 4.226 4.320 0.004 0.000 0.216 275 A C 2.276 179.921 177.584 0.101 0.000 1.190 275 A CA 1.897 54.039 52.037 0.175 0.000 0.617 275 A CB -0.628 18.486 19.000 0.190 0.000 0.827 275 A HN 0.277 nan 8.150 nan 0.000 0.443 276 R N 0.437 120.960 120.500 0.038 0.000 2.113 276 R HA -0.149 4.194 4.340 0.004 0.000 0.244 276 R C 2.047 178.344 176.300 -0.005 0.000 1.142 276 R CA 2.312 58.421 56.100 0.016 0.000 0.953 276 R CB -0.531 29.771 30.300 0.003 0.000 0.860 276 R HN 0.643 nan 8.270 nan 0.000 0.438 277 R N -1.208 119.265 120.500 -0.044 0.000 2.189 277 R HA 0.177 4.519 4.340 0.004 0.000 0.203 277 R C 2.163 178.382 176.300 -0.136 0.000 1.012 277 R CA 0.256 56.314 56.100 -0.071 0.000 1.015 277 R CB -0.118 30.141 30.300 -0.069 0.000 0.938 277 R HN -0.002 nan 8.270 nan 0.000 0.472 278 R N 0.660 121.009 120.500 -0.251 0.000 2.140 278 R HA 0.073 4.415 4.340 0.004 0.000 0.213 278 R C -0.240 175.742 176.300 -0.530 0.000 1.059 278 R CA 0.916 56.719 56.100 -0.494 0.000 1.000 278 R CB 0.355 30.129 30.300 -0.878 0.000 0.910 278 R HN 0.066 nan 8.270 nan 0.000 0.455 279 F N 1.695 121.630 119.950 -0.026 0.000 2.471 279 F HA 0.393 4.923 4.527 0.004 0.000 0.318 279 F C -1.542 174.251 175.800 -0.012 0.000 1.308 279 F CA -2.580 55.413 58.000 -0.011 0.000 1.162 279 F CB 1.506 40.503 39.000 -0.005 0.000 1.383 279 F HN -0.047 nan 8.300 nan 0.000 0.552 280 P HA -0.135 nan 4.420 nan 0.000 0.218 280 P C 0.765 178.104 177.300 0.065 0.000 1.149 280 P CA 1.298 64.434 63.100 0.060 0.000 0.817 280 P CB 0.444 32.159 31.700 0.025 0.000 0.785 281 D N -0.601 119.852 120.400 0.089 0.000 2.378 281 D HA 0.008 4.651 4.640 0.004 0.000 0.227 281 D C 0.158 176.510 176.300 0.086 0.000 1.012 281 D CA 0.724 54.774 54.000 0.083 0.000 0.905 281 D CB -0.405 40.452 40.800 0.095 0.000 0.895 281 D HN 0.266 nan 8.370 nan 0.000 0.532 282 N N -1.202 117.553 118.700 0.092 0.000 2.405 282 N HA 0.283 5.025 4.740 0.004 0.000 0.285 282 N C -1.215 174.367 175.510 0.120 0.000 1.262 282 N CA -0.769 52.337 53.050 0.093 0.000 0.773 282 N CB 1.421 39.934 38.487 0.043 0.000 1.490 282 N HN -0.182 nan 8.380 nan 0.000 0.486 283 F N 1.491 121.441 119.950 0.001 0.000 2.541 283 F HA 0.209 4.738 4.527 0.004 0.000 0.378 283 F C -0.006 175.821 175.800 0.045 0.000 1.068 283 F CA -0.138 57.865 58.000 0.005 0.000 1.199 283 F CB 0.276 39.272 39.000 -0.007 0.000 1.091 283 F HN 0.303 nan 8.300 nan 0.000 0.555 284 L N 8.163 129.211 121.223 -0.292 0.000 2.328 284 L HA 0.196 4.538 4.340 0.004 0.000 0.280 284 L C -0.398 176.380 176.870 -0.153 0.000 1.111 284 L CA -0.454 54.312 54.840 -0.122 0.000 0.909 284 L CB -0.289 41.722 42.059 -0.080 0.000 1.277 284 L HN 0.660 nan 8.230 nan 0.000 0.433 285 H N 4.048 123.132 119.070 0.023 0.000 2.944 285 H HA 0.033 4.591 4.556 0.004 0.000 0.278 285 H C -1.006 174.432 175.328 0.183 0.000 1.083 285 H CA -0.452 55.715 56.048 0.199 0.000 1.479 285 H CB 0.481 30.493 29.762 0.417 0.000 1.486 285 H HN 0.522 nan 8.280 nan 0.000 0.493 286 Y N 7.344 127.739 120.300 0.158 0.000 2.504 286 Y HA 0.120 4.672 4.550 0.004 0.000 0.339 286 Y C -1.030 174.885 175.900 0.026 0.000 0.974 286 Y CA -1.233 56.913 58.100 0.076 0.000 1.232 286 Y CB -0.431 38.026 38.460 -0.006 0.000 1.108 286 Y HN 0.694 nan 8.280 nan 0.000 0.509 287 H N 7.484 126.630 119.070 0.126 0.000 2.969 287 H HA 0.230 4.789 4.556 0.004 0.000 0.269 287 H C 0.296 175.637 175.328 0.023 0.000 1.223 287 H CA -0.690 55.155 56.048 -0.337 0.000 1.400 287 H CB 0.494 29.979 29.762 -0.461 0.000 1.500 287 H HN 0.776 nan 8.280 nan 0.000 0.486 288 R N 3.571 124.083 120.500 0.021 0.000 4.160 288 R HA 0.111 4.453 4.340 0.004 0.000 0.201 288 R C 0.403 176.755 176.300 0.086 0.000 2.224 288 R CA 0.307 56.479 56.100 0.120 0.000 1.808 288 R CB -0.764 29.466 30.300 -0.116 0.000 1.109 288 R HN 0.399 nan 8.270 nan 0.000 0.625 289 A N 0.784 123.467 122.820 -0.228 0.000 2.615 289 A HA 0.312 4.635 4.320 0.004 0.000 0.230 289 A C 1.795 179.397 177.584 0.031 0.000 1.062 289 A CA 0.543 52.532 52.037 -0.082 0.000 0.758 289 A CB -0.527 18.397 19.000 -0.127 0.000 0.995 289 A HN 0.836 nan 8.150 nan 0.000 0.511 290 G N 0.975 109.732 108.800 -0.072 0.000 2.216 290 G HA2 -0.399 3.563 3.960 0.004 0.000 0.269 290 G HA3 -0.399 3.563 3.960 0.004 0.000 0.269 290 G C 0.940 175.564 174.900 -0.459 0.000 0.981 290 G CA 1.648 46.656 45.100 -0.153 0.000 0.658 290 G HN 1.842 nan 8.290 nan 0.000 0.539 291 H N -0.544 118.136 119.070 -0.650 0.000 2.431 291 H HA -0.144 4.414 4.556 0.004 0.000 0.297 291 H C 2.606 177.720 175.328 -0.357 0.000 1.115 291 H CA 1.794 57.347 56.048 -0.826 0.000 1.277 291 H CB -1.167 28.445 29.762 -0.250 0.000 1.372 291 H HN 0.537 nan 8.280 nan 0.000 0.516 292 G N 1.248 109.669 108.800 -0.631 0.000 2.545 292 G HA2 -0.325 3.638 3.960 0.004 0.000 0.222 292 G HA3 -0.325 3.638 3.960 0.004 0.000 0.222 292 G C 2.057 176.867 174.900 -0.149 0.000 1.126 292 G CA 1.914 46.800 45.100 -0.358 0.000 0.754 292 G HN 0.706 nan 8.290 nan 0.000 0.583 293 A N -0.227 122.516 122.820 -0.128 0.000 2.024 293 A HA 0.129 4.452 4.320 0.004 0.000 0.220 293 A C 2.518 180.087 177.584 -0.025 0.000 1.164 293 A CA 2.709 54.726 52.037 -0.035 0.000 0.643 293 A CB -0.380 18.636 19.000 0.027 0.000 0.806 293 A HN 0.844 nan 8.150 nan 0.000 0.451 294 V N -3.138 116.749 119.914 -0.045 0.000 2.868 294 V HA -0.021 4.101 4.120 0.004 0.000 0.227 294 V C 2.472 178.553 176.094 -0.020 0.000 1.136 294 V CA 1.488 63.743 62.300 -0.074 0.000 1.206 294 V CB -1.529 30.152 31.823 -0.238 0.000 0.997 294 V HN 0.526 nan 8.190 nan 0.000 0.505 295 T N 0.266 114.840 114.554 0.034 0.000 2.624 295 T HA -0.194 4.158 4.350 0.004 0.000 0.268 295 T C 1.280 176.047 174.700 0.111 0.000 1.041 295 T CA 1.859 64.042 62.100 0.137 0.000 1.159 295 T CB -1.152 67.873 68.868 0.261 0.000 0.863 295 T HN 0.448 nan 8.240 nan 0.000 0.434 296 S N 4.064 119.812 115.700 0.080 0.000 2.673 296 S HA 0.122 4.594 4.470 0.004 0.000 0.308 296 S C -1.308 173.314 174.600 0.037 0.000 1.246 296 S CA -0.476 57.751 58.200 0.046 0.000 1.077 296 S CB 0.948 64.148 63.200 -0.001 0.000 0.814 296 S HN 0.503 nan 8.310 nan 0.000 0.503 297 P HA -0.095 nan 4.420 nan 0.000 0.240 297 P C 0.258 177.569 177.300 0.018 0.000 1.186 297 P CA 0.686 63.810 63.100 0.040 0.000 0.755 297 P CB 0.174 31.902 31.700 0.047 0.000 0.870 298 Q N -1.063 118.743 119.800 0.010 0.000 2.424 298 Q HA 0.101 4.443 4.340 0.004 0.000 0.204 298 Q C 0.971 176.969 176.000 -0.004 0.000 0.933 298 Q CA 0.373 56.178 55.803 0.003 0.000 0.929 298 Q CB -0.014 28.727 28.738 0.005 0.000 1.037 298 Q HN 0.062 nan 8.270 nan 0.000 0.511 299 S N 0.265 115.962 115.700 -0.005 0.000 2.457 299 S HA 0.253 4.725 4.470 0.004 0.000 0.289 299 S C 0.287 174.867 174.600 -0.032 0.000 1.163 299 S CA -0.567 57.627 58.200 -0.010 0.000 1.078 299 S CB 0.452 63.648 63.200 -0.006 0.000 0.987 299 S HN 0.123 nan 8.310 nan 0.000 0.482 300 K N 3.176 123.537 120.400 -0.066 0.000 2.373 300 K HA 0.228 4.550 4.320 0.004 0.000 0.202 300 K C 0.330 176.912 176.600 -0.030 0.000 1.025 300 K CA -0.054 56.136 56.287 -0.162 0.000 1.115 300 K CB 0.596 32.757 32.500 -0.564 0.000 0.858 300 K HN 0.360 nan 8.250 nan 0.000 0.525 301 R N 0.176 120.694 120.500 0.031 0.000 2.534 301 R HA 0.424 4.766 4.340 0.004 0.000 0.301 301 R C -0.174 176.131 176.300 0.009 0.000 0.961 301 R CA 0.008 56.151 56.100 0.070 0.000 0.871 301 R CB 1.746 32.096 30.300 0.082 0.000 1.170 301 R HN 0.265 nan 8.270 nan 0.000 0.446 302 G N 1.996 110.810 108.800 0.023 0.000 2.217 302 G HA2 -0.108 3.854 3.960 0.004 0.000 0.173 302 G HA3 -0.108 3.854 3.960 0.004 0.000 0.173 302 G C -1.861 173.065 174.900 0.043 0.000 1.324 302 G CA -0.229 44.808 45.100 -0.105 0.000 1.225 302 G HN 0.523 nan 8.290 nan 0.000 0.494 303 Y N -0.417 119.971 120.300 0.148 0.000 2.662 303 Y HA 0.880 5.432 4.550 0.004 0.000 0.335 303 Y C 0.614 176.611 175.900 0.162 0.000 1.066 303 Y CA -0.528 57.672 58.100 0.167 0.000 1.116 303 Y CB 0.824 39.403 38.460 0.198 0.000 1.308 303 Y HN 0.984 nan 8.280 nan 0.000 0.502 304 T N -2.671 112.144 114.554 0.435 0.000 2.922 304 T HA 0.645 4.997 4.350 0.004 0.000 0.281 304 T C 1.049 175.983 174.700 0.391 0.000 1.005 304 T CA -0.386 61.928 62.100 0.357 0.000 0.982 304 T CB 1.358 70.457 68.868 0.385 0.000 1.158 304 T HN 0.993 nan 8.240 nan 0.000 0.566 305 A N -0.157 122.839 122.820 0.294 0.000 2.015 305 A HA 0.090 4.412 4.320 0.004 0.000 0.219 305 A C 1.851 179.557 177.584 0.202 0.000 1.163 305 A CA 1.100 53.262 52.037 0.208 0.000 0.646 305 A CB -1.216 17.837 19.000 0.089 0.000 0.806 305 A HN 0.812 nan 8.150 nan 0.000 0.448 306 F N 0.743 120.786 119.950 0.156 0.000 2.069 306 F HA -0.180 4.349 4.527 0.004 0.000 0.298 306 F C 2.225 178.110 175.800 0.141 0.000 1.113 306 F CA 2.129 60.204 58.000 0.124 0.000 1.214 306 F CB -0.538 38.540 39.000 0.130 0.000 0.978 306 F HN 0.027 nan 8.300 nan 0.000 0.474 307 V N 0.200 120.086 119.914 -0.046 0.000 2.287 307 V HA -0.359 3.763 4.120 0.004 0.000 0.248 307 V C 2.522 178.624 176.094 0.013 0.000 1.053 307 V CA 2.418 64.748 62.300 0.050 0.000 1.027 307 V CB -1.057 30.970 31.823 0.341 0.000 0.646 307 V HN 0.498 nan 8.190 nan 0.000 0.447 308 H N -0.350 118.677 119.070 -0.072 0.000 2.387 308 H HA -0.187 4.371 4.556 0.004 0.000 0.299 308 H C 2.228 177.441 175.328 -0.191 0.000 1.099 308 H CA 2.100 58.069 56.048 -0.132 0.000 1.315 308 H CB -0.486 29.318 29.762 0.069 0.000 1.380 308 H HN 0.501 nan 8.280 nan 0.000 0.513 309 C N 0.329 119.536 119.300 -0.156 0.000 2.492 309 C HA 0.024 4.486 4.460 0.004 0.000 0.279 309 C C 2.736 177.551 174.990 -0.290 0.000 1.335 309 C CA 0.726 59.565 59.018 -0.299 0.000 1.734 309 C CB -0.351 27.218 27.740 -0.284 0.000 2.027 309 C HN 0.458 nan 8.230 nan 0.000 0.496 310 K N 2.851 123.035 120.400 -0.360 0.000 2.002 310 K HA -0.136 4.187 4.320 0.004 0.000 0.209 310 K C 2.130 178.704 176.600 -0.045 0.000 1.048 310 K CA 2.156 58.268 56.287 -0.292 0.000 0.930 310 K CB -0.825 31.303 32.500 -0.621 0.000 0.714 310 K HN 0.581 nan 8.250 nan 0.000 0.438 311 M N -1.091 118.553 119.600 0.074 0.000 2.296 311 M HA 0.066 4.548 4.480 0.004 0.000 0.265 311 M C 1.869 178.116 176.300 -0.088 0.000 1.064 311 M CA 1.970 57.254 55.300 -0.026 0.000 1.109 311 M CB -0.468 32.001 32.600 -0.219 0.000 1.396 311 M HN 0.097 nan 8.290 nan 0.000 0.430 312 A N 1.268 124.051 122.820 -0.061 0.000 2.121 312 A HA -0.112 4.211 4.320 0.004 0.000 0.218 312 A C 2.286 179.811 177.584 -0.097 0.000 1.154 312 A CA 1.468 53.487 52.037 -0.029 0.000 0.679 312 A CB -0.801 18.065 19.000 -0.223 0.000 0.795 312 A HN 0.715 nan 8.150 nan 0.000 0.458 313 R N -0.312 120.097 120.500 -0.152 0.000 2.055 313 R HA 0.062 4.404 4.340 0.004 0.000 0.226 313 R C 1.851 178.078 176.300 -0.122 0.000 1.135 313 R CA 1.148 57.130 56.100 -0.197 0.000 0.959 313 R CB -0.457 29.630 30.300 -0.355 0.000 0.854 313 R HN 0.422 nan 8.270 nan 0.000 0.431 314 L N 0.965 122.124 121.223 -0.108 0.000 2.021 314 L HA -0.288 4.054 4.340 0.004 0.000 0.215 314 L C 2.740 179.482 176.870 -0.214 0.000 1.074 314 L CA 1.898 56.559 54.840 -0.299 0.000 0.760 314 L CB -0.519 41.052 42.059 -0.813 0.000 0.889 314 L HN 0.395 nan 8.230 nan 0.000 0.433 315 Q N -0.755 118.974 119.800 -0.119 0.000 2.050 315 Q HA -0.097 4.245 4.340 0.004 0.000 0.202 315 Q C 1.456 177.469 176.000 0.023 0.000 0.980 315 Q CA 1.346 57.160 55.803 0.019 0.000 0.840 315 Q CB -0.100 28.672 28.738 0.057 0.000 0.898 315 Q HN 0.660 nan 8.270 nan 0.000 0.424 316 G N -0.742 108.051 108.800 -0.012 0.000 2.407 316 G HA2 0.025 3.987 3.960 0.004 0.000 0.210 316 G HA3 0.025 3.987 3.960 0.004 0.000 0.210 316 G C -0.203 174.665 174.900 -0.053 0.000 1.015 316 G CA -0.331 44.751 45.100 -0.030 0.000 0.807 316 G HN 0.470 nan 8.290 nan 0.000 0.539 317 A N 0.416 123.214 122.820 -0.036 0.000 2.477 317 A HA 0.725 5.047 4.320 0.004 0.000 0.246 317 A C 1.535 178.975 177.584 -0.239 0.000 1.078 317 A CA 1.152 53.148 52.037 -0.068 0.000 0.770 317 A CB 0.668 19.679 19.000 0.018 0.000 1.011 317 A HN 0.712 nan 8.150 nan 0.000 0.494 318 S N 0.969 116.416 115.700 -0.422 0.000 2.357 318 S HA 0.236 4.708 4.470 0.004 0.000 0.221 318 S C 0.986 175.123 174.600 -0.772 0.000 1.031 318 S CA 1.309 59.051 58.200 -0.764 0.000 0.982 318 S CB -0.023 62.303 63.200 -1.456 0.000 0.853 318 S HN 1.366 nan 8.310 nan 0.000 0.458 319 G N 0.140 108.541 108.800 -0.664 0.000 2.766 319 G HA2 0.607 4.569 3.960 0.004 0.000 0.297 319 G HA3 0.607 4.569 3.960 0.004 0.000 0.297 319 G C -1.568 173.279 174.900 -0.087 0.000 1.431 319 G CA -0.578 44.400 45.100 -0.205 0.000 1.042 319 G HN 0.288 nan 8.290 nan 0.000 0.542 320 I N 0.680 121.190 120.570 -0.099 0.000 2.603 320 I HA 0.469 4.642 4.170 0.004 0.000 0.300 320 I C -0.118 176.017 176.117 0.029 0.000 1.017 320 I CA -1.245 60.010 61.300 -0.076 0.000 1.098 320 I CB 1.673 39.451 38.000 -0.370 0.000 1.279 320 I HN 0.656 nan 8.210 nan 0.000 0.437 321 H N 6.148 125.143 119.070 -0.124 0.000 3.629 321 H HA 0.018 4.576 4.556 0.004 0.000 0.245 321 H C 0.819 176.049 175.328 -0.164 0.000 1.599 321 H CA -0.329 55.661 56.048 -0.097 0.000 1.557 321 H CB -0.050 29.725 29.762 0.022 0.000 1.823 321 H HN 0.693 nan 8.280 nan 0.000 0.614 322 T N 1.390 115.900 114.554 -0.074 0.000 2.778 322 T HA -0.130 4.222 4.350 0.004 0.000 0.269 322 T C 1.602 176.253 174.700 -0.081 0.000 1.050 322 T CA 1.308 63.346 62.100 -0.102 0.000 1.137 322 T CB 0.145 68.962 68.868 -0.086 0.000 0.860 322 T HN 0.960 nan 8.240 nan 0.000 0.468 323 G N -0.675 108.087 108.800 -0.063 0.000 1.930 323 G HA2 0.299 4.261 3.960 0.004 0.000 0.054 323 G HA3 0.299 4.261 3.960 0.004 0.000 0.054 323 G C -0.221 174.646 174.900 -0.055 0.000 0.902 323 G CA 0.229 45.298 45.100 -0.051 0.000 1.168 323 G HN 0.661 nan 8.290 nan 0.000 0.383 324 T N -0.685 113.852 114.554 -0.028 0.000 3.094 324 T HA 0.436 4.788 4.350 0.004 0.000 0.373 324 T C 1.266 176.018 174.700 0.087 0.000 1.806 324 T CA 0.865 62.956 62.100 -0.015 0.000 1.107 324 T CB 0.828 69.654 68.868 -0.071 0.000 1.632 324 T HN 1.696 nan 8.240 nan 0.000 0.488 325 M N 2.890 122.643 119.600 0.255 0.000 2.108 325 M HA 0.169 4.652 4.480 0.004 0.000 0.261 325 M C 1.631 178.017 176.300 0.142 0.000 1.066 325 M CA 2.801 58.245 55.300 0.240 0.000 1.107 325 M CB -2.112 30.659 32.600 0.286 0.000 1.356 325 M HN 1.486 nan 8.290 nan 0.000 0.406 326 G N 2.376 111.243 108.800 0.112 0.000 2.113 326 G HA2 -0.228 3.735 3.960 0.004 0.000 0.253 326 G HA3 -0.228 3.735 3.960 0.004 0.000 0.253 326 G C -0.211 174.753 174.900 0.107 0.000 0.781 326 G CA 0.604 45.744 45.100 0.066 0.000 1.077 326 G HN 0.564 nan 8.290 nan 0.000 0.396 327 F N -0.165 119.794 119.950 0.015 0.000 3.305 327 F HA 0.829 5.358 4.527 0.003 0.000 0.292 327 F C 0.710 176.508 175.800 -0.003 0.000 1.516 327 F CA -0.712 57.292 58.000 0.006 0.000 1.010 327 F CB 1.363 40.366 39.000 0.005 0.000 1.738 327 F HN 0.713 nan 8.300 nan 0.000 0.402 328 G N 1.432 110.247 108.800 0.024 0.000 2.270 328 G HA2 0.463 4.425 3.960 0.004 0.000 0.295 328 G HA3 0.463 4.425 3.960 0.004 0.000 0.295 328 G C -0.729 173.932 174.900 -0.398 0.000 1.732 328 G CA 0.220 45.224 45.100 -0.159 0.000 0.909 328 G HN 0.719 nan 8.290 nan 0.000 0.730 329 K N -0.002 120.228 120.400 -0.283 0.000 3.238 329 K HA -0.278 4.044 4.320 0.004 0.000 0.187 329 K C 0.590 177.005 176.600 -0.309 0.000 0.809 329 K CA 2.307 58.444 56.287 -0.250 0.000 0.511 329 K CB -1.322 31.072 32.500 -0.177 0.000 0.762 329 K HN 1.019 nan 8.250 nan 0.000 0.754 330 M N 2.663 122.078 119.600 -0.309 0.000 2.151 330 M HA 0.134 4.617 4.480 0.004 0.000 0.349 330 M C -0.250 175.854 176.300 -0.327 0.000 1.284 330 M CA -0.129 55.019 55.300 -0.253 0.000 1.173 330 M CB 0.851 33.362 32.600 -0.147 0.000 1.469 330 M HN 0.196 nan 8.290 nan 0.000 0.439 331 E N 1.920 121.950 120.200 -0.284 0.000 2.451 331 E HA 0.345 4.697 4.350 0.004 0.000 0.256 331 E C 0.779 177.388 176.600 0.015 0.000 1.294 331 E CA 0.953 57.276 56.400 -0.129 0.000 1.005 331 E CB 0.423 30.087 29.700 -0.060 0.000 0.990 331 E HN 0.920 nan 8.360 nan 0.000 0.505 332 G N 0.222 109.087 108.800 0.110 0.000 2.731 332 G HA2 -0.253 3.709 3.960 0.004 0.000 0.218 332 G HA3 -0.253 3.709 3.960 0.004 0.000 0.218 332 G C -0.793 174.191 174.900 0.140 0.000 1.349 332 G CA -0.140 44.995 45.100 0.058 0.000 1.225 332 G HN 0.530 nan 8.290 nan 0.000 0.526 333 E N 1.018 121.294 120.200 0.127 0.000 1.396 333 E HA -0.013 4.340 4.350 0.004 0.000 0.169 333 E C 0.464 177.090 176.600 0.045 0.000 0.987 333 E CA 1.070 57.533 56.400 0.106 0.000 0.486 333 E CB -1.223 28.573 29.700 0.159 0.000 1.040 333 E HN 1.839 nan 8.360 nan 0.000 0.254 334 S N -0.248 115.481 115.700 0.049 0.000 3.956 334 S HA -0.169 4.303 4.470 0.004 0.000 0.543 334 S C 0.065 174.673 174.600 0.013 0.000 0.751 334 S CA 0.435 58.667 58.200 0.055 0.000 1.360 334 S CB -0.880 62.368 63.200 0.081 0.000 0.824 334 S HN 0.627 nan 8.310 nan 0.000 0.719 335 S N 1.406 117.131 115.700 0.042 0.000 2.560 335 S HA 0.157 4.629 4.470 0.004 0.000 0.284 335 S C 1.131 175.770 174.600 0.064 0.000 1.327 335 S CA 0.450 58.684 58.200 0.058 0.000 1.055 335 S CB 0.913 64.143 63.200 0.049 0.000 0.868 335 S HN 0.660 nan 8.310 nan 0.000 0.506 336 D N 3.064 123.504 120.400 0.066 0.000 2.162 336 D HA -0.046 4.596 4.640 0.004 0.000 0.203 336 D C 1.983 178.337 176.300 0.090 0.000 0.967 336 D CA 0.632 54.678 54.000 0.076 0.000 0.840 336 D CB 0.037 40.895 40.800 0.097 0.000 0.972 336 D HN 0.645 nan 8.370 nan 0.000 0.482 337 R N 0.521 121.077 120.500 0.092 0.000 2.070 337 R HA -0.108 4.235 4.340 0.004 0.000 0.227 337 R C 2.365 178.780 176.300 0.193 0.000 1.147 337 R CA 1.314 57.503 56.100 0.148 0.000 0.924 337 R CB -0.444 29.917 30.300 0.103 0.000 0.827 337 R HN 0.053 nan 8.270 nan 0.000 0.431 338 A N 1.467 124.347 122.820 0.100 0.000 1.916 338 A HA -0.294 4.028 4.320 0.004 0.000 0.224 338 A C 2.189 179.868 177.584 0.159 0.000 1.366 338 A CA 2.380 54.436 52.037 0.032 0.000 0.692 338 A CB -1.032 17.904 19.000 -0.107 0.000 0.841 338 A HN 0.437 nan 8.150 nan 0.000 0.480 339 I N -0.815 119.903 120.570 0.247 0.000 2.113 339 I HA -0.273 3.900 4.170 0.004 0.000 0.238 339 I C 3.038 179.244 176.117 0.149 0.000 1.070 339 I CA 1.179 62.685 61.300 0.344 0.000 1.332 339 I CB -0.628 37.502 38.000 0.217 0.000 1.044 339 I HN 0.406 nan 8.210 nan 0.000 0.402 340 A N 0.271 123.130 122.820 0.064 0.000 1.940 340 A HA -0.296 4.026 4.320 0.004 0.000 0.221 340 A C 2.212 179.689 177.584 -0.179 0.000 1.190 340 A CA 2.067 54.057 52.037 -0.078 0.000 0.647 340 A CB -1.226 17.715 19.000 -0.099 0.000 0.821 340 A HN 0.459 nan 8.150 nan 0.000 0.457 341 Y N -1.770 118.527 120.300 -0.004 0.000 2.220 341 Y HA -0.104 4.448 4.550 0.004 0.000 0.291 341 Y C 2.527 178.421 175.900 -0.010 0.000 1.129 341 Y CA 1.922 60.017 58.100 -0.009 0.000 1.161 341 Y CB -0.381 38.077 38.460 -0.002 0.000 0.997 341 Y HN 0.383 nan 8.280 nan 0.000 0.522 342 M N -0.415 119.295 119.600 0.185 0.000 2.175 342 M HA -0.122 4.360 4.480 0.004 0.000 0.264 342 M C 1.525 177.679 176.300 -0.244 0.000 1.063 342 M CA 1.720 57.089 55.300 0.115 0.000 1.119 342 M CB -0.380 32.461 32.600 0.403 0.000 1.377 342 M HN 0.189 nan 8.290 nan 0.000 0.415 343 L N -1.013 120.060 121.223 -0.250 0.000 2.376 343 L HA -0.036 4.306 4.340 0.004 0.000 0.219 343 L C 1.979 178.603 176.870 -0.409 0.000 1.133 343 L CA 1.411 56.010 54.840 -0.402 0.000 0.816 343 L CB -1.327 40.556 42.059 -0.293 0.000 0.933 343 L HN 0.517 nan 8.230 nan 0.000 0.449 344 T N -4.745 109.615 114.554 -0.322 0.000 3.056 344 T HA -0.046 4.306 4.350 0.004 0.000 0.243 344 T C 0.974 175.550 174.700 -0.207 0.000 0.995 344 T CA -0.244 61.697 62.100 -0.266 0.000 1.091 344 T CB 0.078 68.791 68.868 -0.257 0.000 0.990 344 T HN 0.134 nan 8.240 nan 0.000 0.464 345 Q N 1.802 121.508 119.800 -0.157 0.000 2.296 345 Q HA 0.060 4.402 4.340 0.004 0.000 0.262 345 Q C 0.097 176.063 176.000 -0.056 0.000 0.981 345 Q CA -0.138 55.646 55.803 -0.032 0.000 0.905 345 Q CB 0.672 29.477 28.738 0.111 0.000 1.186 345 Q HN 0.275 nan 8.270 nan 0.000 0.399 346 D N 3.216 123.632 120.400 0.026 0.000 2.371 346 D HA -0.101 4.541 4.640 0.004 0.000 0.234 346 D C -0.412 176.035 176.300 0.246 0.000 1.049 346 D CA 0.611 54.682 54.000 0.119 0.000 0.907 346 D CB 0.463 41.320 40.800 0.095 0.000 0.891 346 D HN 0.621 nan 8.370 nan 0.000 0.531 347 E N -0.381 119.966 120.200 0.244 0.000 2.931 347 E HA 0.267 4.619 4.350 0.004 0.000 0.327 347 E C -1.236 175.494 176.600 0.217 0.000 1.078 347 E CA -0.360 56.194 56.400 0.257 0.000 0.974 347 E CB -0.169 29.628 29.700 0.161 0.000 1.338 347 E HN 0.051 nan 8.360 nan 0.000 0.395 348 A N 1.117 124.097 122.820 0.265 0.000 2.249 348 A HA 0.737 5.059 4.320 0.004 0.000 0.281 348 A C -0.135 177.559 177.584 0.183 0.000 1.127 348 A CA -0.335 51.830 52.037 0.213 0.000 0.833 348 A CB 0.816 19.968 19.000 0.253 0.000 1.140 348 A HN 0.348 nan 8.150 nan 0.000 0.502 349 Q N -1.006 118.864 119.800 0.117 0.000 2.321 349 Q HA 0.553 4.895 4.340 0.004 0.000 0.270 349 Q C -0.279 175.719 176.000 -0.002 0.000 1.032 349 Q CA 0.160 55.999 55.803 0.059 0.000 0.784 349 Q CB 1.649 30.380 28.738 -0.011 0.000 1.264 349 Q HN 1.045 nan 8.270 nan 0.000 0.448 350 G N 2.410 111.209 108.800 -0.002 0.000 2.552 350 G HA2 0.456 4.418 3.960 0.004 0.000 0.318 350 G HA3 0.456 4.418 3.960 0.004 0.000 0.318 350 G C -1.858 172.897 174.900 -0.242 0.000 1.240 350 G CA -1.567 43.395 45.100 -0.231 0.000 1.002 350 G HN 0.686 nan 8.290 nan 0.000 0.493 351 P HA -0.004 nan 4.420 nan 0.000 0.234 351 P C -0.142 176.744 177.300 -0.689 0.000 1.162 351 P CA 1.172 63.998 63.100 -0.456 0.000 0.759 351 P CB -0.014 31.421 31.700 -0.443 0.000 0.813 352 F N -4.202 115.614 119.950 -0.222 0.000 2.149 352 F HA 0.187 4.716 4.527 0.003 0.000 0.332 352 F C 0.639 176.111 175.800 -0.546 0.000 0.892 352 F CA -0.184 57.548 58.000 -0.447 0.000 1.098 352 F CB 0.079 38.638 39.000 -0.735 0.000 1.247 352 F HN -0.314 nan 8.300 nan 0.000 0.627 353 Y N 0.598 121.048 120.300 0.251 0.000 2.567 353 Y HA 0.682 5.235 4.550 0.004 0.000 0.333 353 Y C 0.163 176.113 175.900 0.083 0.000 1.106 353 Y CA -1.397 56.784 58.100 0.134 0.000 1.157 353 Y CB 0.869 39.426 38.460 0.162 0.000 1.277 353 Y HN -0.286 nan 8.280 nan 0.000 0.490 354 R N 1.552 122.175 120.500 0.205 0.000 2.670 354 R HA 0.526 4.868 4.340 0.004 0.000 0.289 354 R C -1.727 174.646 176.300 0.122 0.000 0.965 354 R CA -0.813 55.360 56.100 0.122 0.000 0.899 354 R CB 2.059 32.389 30.300 0.050 0.000 1.173 354 R HN 0.861 nan 8.270 nan 0.000 0.456 355 Q N 0.638 120.519 119.800 0.136 0.000 2.289 355 Q HA 0.315 4.657 4.340 0.004 0.000 0.270 355 Q C -1.411 174.616 176.000 0.045 0.000 1.038 355 Q CA -0.289 55.539 55.803 0.042 0.000 0.812 355 Q CB 2.251 30.977 28.738 -0.019 0.000 1.300 355 Q HN 0.553 nan 8.270 nan 0.000 0.427 356 S N 3.254 118.929 115.700 -0.041 0.000 2.577 356 S HA 0.083 4.555 4.470 0.004 0.000 0.239 356 S C -0.283 174.317 174.600 0.001 0.000 1.236 356 S CA -0.535 57.687 58.200 0.038 0.000 1.233 356 S CB -0.517 62.709 63.200 0.043 0.000 0.908 356 S HN 0.764 nan 8.310 nan 0.000 0.493 357 W N 1.841 123.146 121.300 0.008 0.000 2.725 357 W HA -0.207 4.455 4.660 0.003 0.000 0.322 357 W C 1.654 178.166 176.519 -0.011 0.000 1.107 357 W CA 0.431 57.763 57.345 -0.023 0.000 1.071 357 W CB -1.806 27.629 29.460 -0.042 0.000 1.151 357 W HN 0.645 nan 8.180 nan 0.000 0.494 358 G N 0.223 109.099 108.800 0.128 0.000 2.485 358 G HA2 -0.036 3.926 3.960 0.004 0.000 0.320 358 G HA3 -0.036 3.926 3.960 0.004 0.000 0.320 358 G C 1.141 176.096 174.900 0.091 0.000 0.882 358 G CA 0.919 46.074 45.100 0.091 0.000 0.878 358 G HN 1.439 nan 8.290 nan 0.000 0.509 359 G N -2.297 106.571 108.800 0.114 0.000 2.145 359 G HA2 -0.127 3.835 3.960 0.004 0.000 0.176 359 G HA3 -0.127 3.835 3.960 0.004 0.000 0.176 359 G C 0.613 175.556 174.900 0.072 0.000 1.013 359 G CA 0.900 46.048 45.100 0.081 0.000 0.689 359 G HN 0.725 nan 8.290 nan 0.000 0.506 360 M N -0.453 119.210 119.600 0.104 0.000 3.496 360 M HA 0.508 4.991 4.480 0.004 0.000 0.252 360 M C 1.283 177.594 176.300 0.018 0.000 1.249 360 M CA 2.262 57.610 55.300 0.079 0.000 1.165 360 M CB 0.041 32.725 32.600 0.140 0.000 0.856 360 M HN 0.405 nan 8.290 nan 0.000 0.688 361 K N -2.460 117.922 120.400 -0.031 0.000 2.303 361 K HA 0.693 5.015 4.320 0.004 0.000 0.258 361 K C -2.225 174.289 176.600 -0.144 0.000 0.846 361 K CA -0.370 55.875 56.287 -0.070 0.000 0.686 361 K CB 1.126 33.591 32.500 -0.058 0.000 1.425 361 K HN 0.565 nan 8.250 nan 0.000 0.345 362 A N -0.291 122.425 122.820 -0.174 0.000 2.593 362 A HA 0.615 4.937 4.320 0.004 0.000 0.290 362 A C -1.644 175.792 177.584 -0.247 0.000 1.126 362 A CA -0.468 51.420 52.037 -0.248 0.000 0.695 362 A CB 1.242 20.107 19.000 -0.226 0.000 1.290 362 A HN 0.744 nan 8.150 nan 0.000 0.414 363 C N 1.218 120.347 119.300 -0.284 0.000 2.319 363 C HA 0.744 5.206 4.460 0.004 0.000 0.323 363 C C 0.296 175.143 174.990 -0.238 0.000 1.277 363 C CA -0.139 58.718 59.018 -0.269 0.000 1.517 363 C CB -0.458 27.114 27.740 -0.280 0.000 2.206 363 C HN 0.831 nan 8.230 nan 0.000 0.486 364 T N 8.970 123.408 114.554 -0.193 0.000 2.870 364 T HA 0.292 4.644 4.350 0.004 0.000 0.300 364 T C -2.421 172.187 174.700 -0.153 0.000 0.989 364 T CA -0.036 61.965 62.100 -0.165 0.000 1.139 364 T CB 0.660 69.451 68.868 -0.127 0.000 0.920 364 T HN 0.674 nan 8.240 nan 0.000 0.537 365 P HA 0.240 nan 4.420 nan 0.000 0.268 365 P C -0.562 176.643 177.300 -0.159 0.000 1.205 365 P CA -0.110 62.905 63.100 -0.140 0.000 0.771 365 P CB 0.324 31.956 31.700 -0.115 0.000 0.858 366 I N 4.095 124.561 120.570 -0.174 0.000 2.428 366 I HA 0.244 4.417 4.170 0.004 0.000 0.279 366 I C 0.241 176.192 176.117 -0.278 0.000 1.040 366 I CA -0.829 60.298 61.300 -0.288 0.000 1.171 366 I CB 0.654 38.398 38.000 -0.427 0.000 1.312 366 I HN 0.129 nan 8.210 nan 0.000 0.470 367 I N 4.454 124.871 120.570 -0.255 0.000 2.638 367 I HA 0.203 4.375 4.170 0.004 0.000 0.286 367 I C 0.700 176.655 176.117 -0.270 0.000 1.088 367 I CA 0.440 61.590 61.300 -0.249 0.000 1.397 367 I CB 1.558 39.381 38.000 -0.295 0.000 1.414 367 I HN 0.600 nan 8.210 nan 0.000 0.566 368 S N 3.189 118.748 115.700 -0.235 0.000 2.543 368 S HA 0.845 5.317 4.470 0.004 0.000 0.271 368 S C -0.349 174.139 174.600 -0.188 0.000 1.148 368 S CA 0.155 58.234 58.200 -0.202 0.000 0.914 368 S CB 2.150 65.257 63.200 -0.155 0.000 1.096 368 S HN 1.146 nan 8.310 nan 0.000 0.471 369 G N 1.324 110.004 108.800 -0.200 0.000 1.849 369 G HA2 0.541 4.503 3.960 0.004 0.000 0.066 369 G HA3 0.541 4.503 3.960 0.004 0.000 0.066 369 G C 0.374 175.134 174.900 -0.234 0.000 0.986 369 G CA 0.285 45.271 45.100 -0.191 0.000 1.081 369 G HN 2.626 nan 8.290 nan 0.000 0.306 370 G N -0.472 108.178 108.800 -0.249 0.000 2.957 370 G HA2 0.463 4.425 3.960 0.004 0.000 0.636 370 G HA3 0.463 4.425 3.960 0.004 0.000 0.636 370 G C -0.817 173.939 174.900 -0.240 0.000 1.401 370 G CA 0.182 45.129 45.100 -0.254 0.000 0.941 370 G HN 0.928 nan 8.290 nan 0.000 0.610 371 M N 3.037 122.483 119.600 -0.257 0.000 2.006 371 M HA 0.210 4.692 4.480 0.004 0.000 0.314 371 M C 0.667 176.804 176.300 -0.272 0.000 0.926 371 M CA -0.941 54.202 55.300 -0.262 0.000 0.906 371 M CB 0.856 33.317 32.600 -0.231 0.000 1.422 371 M HN 0.797 nan 8.290 nan 0.000 0.397 372 N N 1.970 120.456 118.700 -0.356 0.000 2.149 372 N HA 0.041 4.783 4.740 0.004 0.000 0.215 372 N C 1.235 176.611 175.510 -0.223 0.000 1.357 372 N CA 0.607 53.470 53.050 -0.312 0.000 0.869 372 N CB 0.066 38.077 38.487 -0.792 0.000 1.063 372 N HN 0.613 nan 8.380 nan 0.000 0.439 373 A N -0.708 122.057 122.820 -0.090 0.000 1.886 373 A HA -0.297 4.025 4.320 0.004 0.000 0.240 373 A C 2.015 179.547 177.584 -0.087 0.000 1.875 373 A CA 2.807 54.812 52.037 -0.054 0.000 0.760 373 A CB -1.293 17.709 19.000 0.004 0.000 0.849 373 A HN 0.590 nan 8.150 nan 0.000 0.505 374 L N -1.650 119.491 121.223 -0.137 0.000 2.156 374 L HA -0.004 4.338 4.340 0.004 0.000 0.208 374 L C 2.583 179.440 176.870 -0.022 0.000 1.095 374 L CA 1.451 56.275 54.840 -0.026 0.000 0.770 374 L CB -1.550 40.457 42.059 -0.088 0.000 0.914 374 L HN 0.361 nan 8.230 nan 0.000 0.439 375 R N -1.001 119.410 120.500 -0.148 0.000 2.127 375 R HA 0.028 4.370 4.340 0.004 0.000 0.217 375 R C 2.047 178.247 176.300 -0.166 0.000 1.074 375 R CA 0.343 56.342 56.100 -0.169 0.000 0.991 375 R CB -0.522 29.657 30.300 -0.202 0.000 0.895 375 R HN 0.183 nan 8.270 nan 0.000 0.450 376 M N 1.202 120.668 119.600 -0.224 0.000 2.204 376 M HA -0.173 4.309 4.480 0.004 0.000 0.255 376 M C -0.997 174.891 176.300 -0.686 0.000 1.073 376 M CA 2.076 57.100 55.300 -0.460 0.000 1.084 376 M CB -1.358 31.008 32.600 -0.390 0.000 1.289 376 M HN -0.068 nan 8.290 nan 0.000 0.419 377 P HA 0.006 nan 4.420 nan 0.000 0.231 377 P C 0.844 178.222 177.300 0.131 0.000 1.158 377 P CA 1.521 64.716 63.100 0.160 0.000 0.763 377 P CB -0.257 31.727 31.700 0.474 0.000 0.805 378 G N -2.652 106.140 108.800 -0.013 0.000 3.020 378 G HA2 -0.074 3.888 3.960 0.004 0.000 0.217 378 G HA3 -0.074 3.888 3.960 0.004 0.000 0.217 378 G C 0.920 175.778 174.900 -0.070 0.000 1.144 378 G CA -0.116 44.977 45.100 -0.013 0.000 0.760 378 G HN 0.187 nan 8.290 nan 0.000 0.548 379 F N 1.083 120.865 119.950 -0.279 0.000 2.148 379 F HA 0.212 4.741 4.527 0.003 0.000 0.285 379 F C 2.084 177.781 175.800 -0.172 0.000 1.092 379 F CA 0.490 58.324 58.000 -0.277 0.000 1.218 379 F CB -0.110 38.637 39.000 -0.422 0.000 1.059 379 F HN 0.064 nan 8.300 nan 0.000 0.490 380 F N 1.135 120.993 119.950 -0.153 0.000 2.323 380 F HA -0.167 4.363 4.527 0.004 0.000 0.301 380 F C 2.234 177.851 175.800 -0.306 0.000 1.060 380 F CA 1.371 59.094 58.000 -0.462 0.000 1.398 380 F CB -1.400 36.959 39.000 -1.067 0.000 1.075 380 F HN 0.154 nan 8.300 nan 0.000 0.540 381 E N -0.047 120.189 120.200 0.060 0.000 2.140 381 E HA -0.035 4.317 4.350 0.004 0.000 0.191 381 E C 1.931 178.555 176.600 0.042 0.000 0.973 381 E CA 0.591 57.090 56.400 0.166 0.000 0.829 381 E CB -0.128 29.665 29.700 0.155 0.000 0.781 381 E HN 0.089 nan 8.360 nan 0.000 0.466 382 N N 0.051 118.692 118.700 -0.098 0.000 2.409 382 N HA -0.039 4.703 4.740 0.004 0.000 0.179 382 N C 1.395 176.829 175.510 -0.126 0.000 1.032 382 N CA 0.327 53.301 53.050 -0.127 0.000 0.898 382 N CB 0.180 38.563 38.487 -0.173 0.000 0.971 382 N HN 0.200 nan 8.380 nan 0.000 0.441 383 L N -0.673 120.426 121.223 -0.206 0.000 2.038 383 L HA 0.162 4.505 4.340 0.004 0.000 0.205 383 L C 1.003 177.925 176.870 0.087 0.000 1.151 383 L CA 1.534 56.306 54.840 -0.113 0.000 0.799 383 L CB -0.383 41.515 42.059 -0.268 0.000 0.926 383 L HN 0.325 nan 8.230 nan 0.000 0.457 384 G N 0.135 108.995 108.800 0.101 0.000 2.407 384 G HA2 -0.113 3.849 3.960 0.004 0.000 0.210 384 G HA3 -0.113 3.849 3.960 0.004 0.000 0.210 384 G C -0.417 174.627 174.900 0.239 0.000 1.015 384 G CA 0.103 45.332 45.100 0.215 0.000 0.807 384 G HN 0.619 nan 8.290 nan 0.000 0.539 385 N N -1.807 116.972 118.700 0.132 0.000 3.427 385 N HA 0.583 5.325 4.740 0.004 0.000 0.313 385 N C -0.017 175.347 175.510 -0.242 0.000 1.491 385 N CA -0.207 52.889 53.050 0.077 0.000 0.870 385 N CB 0.965 39.487 38.487 0.060 0.000 1.763 385 N HN 0.929 nan 8.380 nan 0.000 0.502 386 A N -0.488 122.180 122.820 -0.254 0.000 2.596 386 A HA 0.246 4.568 4.320 0.004 0.000 0.276 386 A C -0.803 176.674 177.584 -0.179 0.000 0.962 386 A CA -0.583 51.230 52.037 -0.374 0.000 1.010 386 A CB -0.617 17.754 19.000 -1.047 0.000 1.220 386 A HN 0.550 nan 8.150 nan 0.000 0.549 387 N N 1.776 120.471 118.700 -0.008 0.000 2.807 387 N HA 0.359 5.101 4.740 0.004 0.000 0.259 387 N C -0.105 175.406 175.510 0.002 0.000 1.149 387 N CA 0.697 53.847 53.050 0.166 0.000 1.042 387 N CB 1.023 39.737 38.487 0.379 0.000 1.367 387 N HN 0.517 nan 8.380 nan 0.000 0.516 388 V N -1.484 118.387 119.914 -0.072 0.000 3.076 388 V HA 0.684 4.806 4.120 0.004 0.000 0.311 388 V C -0.958 174.998 176.094 -0.230 0.000 1.461 388 V CA -0.998 61.215 62.300 -0.146 0.000 1.029 388 V CB 1.579 33.350 31.823 -0.086 0.000 1.061 388 V HN 0.131 nan 8.190 nan 0.000 0.474 389 I N 0.801 121.198 120.570 -0.289 0.000 2.686 389 I HA 0.683 4.855 4.170 0.004 0.000 0.295 389 I C -1.373 174.571 176.117 -0.289 0.000 1.114 389 I CA -0.583 60.488 61.300 -0.381 0.000 1.038 389 I CB 2.105 39.727 38.000 -0.631 0.000 1.238 389 I HN 0.696 nan 8.210 nan 0.000 0.420 390 L N 4.476 125.573 121.223 -0.210 0.000 2.356 390 L HA 0.645 4.988 4.340 0.004 0.000 0.277 390 L C -0.764 176.084 176.870 -0.037 0.000 0.996 390 L CA 0.234 54.988 54.840 -0.144 0.000 0.822 390 L CB 1.908 43.894 42.059 -0.122 0.000 1.256 390 L HN 0.535 nan 8.230 nan 0.000 0.413 391 T N 4.451 118.962 114.554 -0.073 0.000 2.786 391 T HA 0.874 5.226 4.350 0.004 0.000 0.283 391 T C -0.676 173.980 174.700 -0.074 0.000 0.992 391 T CA -0.132 61.959 62.100 -0.015 0.000 0.954 391 T CB 1.191 70.005 68.868 -0.089 0.000 0.934 391 T HN 0.812 nan 8.240 nan 0.000 0.440 392 A N 2.596 125.373 122.820 -0.071 0.000 2.566 392 A HA 0.895 5.217 4.320 0.004 0.000 0.292 392 A C -0.071 177.255 177.584 -0.429 0.000 1.112 392 A CA -0.832 51.008 52.037 -0.328 0.000 0.707 392 A CB 1.532 20.196 19.000 -0.560 0.000 1.302 392 A HN 0.895 nan 8.150 nan 0.000 0.409 393 G N -0.087 108.453 108.800 -0.433 0.000 2.347 393 G HA2 0.477 4.439 3.960 0.004 0.000 0.314 393 G HA3 0.477 4.439 3.960 0.004 0.000 0.314 393 G C 0.693 175.306 174.900 -0.477 0.000 1.126 393 G CA 0.175 45.084 45.100 -0.317 0.000 0.929 393 G HN 1.547 nan 8.290 nan 0.000 0.441 394 G N 1.040 109.584 108.800 -0.427 0.000 2.872 394 G HA2 0.230 4.192 3.960 0.004 0.000 0.246 394 G HA3 0.230 4.192 3.960 0.004 0.000 0.246 394 G C 1.042 175.888 174.900 -0.090 0.000 0.789 394 G CA 0.540 45.474 45.100 -0.277 0.000 1.940 394 G HN 0.875 nan 8.290 nan 0.000 0.573 395 G N -0.210 108.494 108.800 -0.160 0.000 2.798 395 G HA2 0.286 4.249 3.960 0.004 0.000 0.200 395 G HA3 0.286 4.249 3.960 0.004 0.000 0.200 395 G C 1.638 176.518 174.900 -0.033 0.000 1.092 395 G CA 0.976 46.039 45.100 -0.061 0.000 0.800 395 G HN 0.550 nan 8.290 nan 0.000 0.566 396 A N 0.473 123.158 122.820 -0.224 0.000 2.021 396 A HA 0.381 4.703 4.320 0.004 0.000 0.216 396 A C 0.992 178.702 177.584 0.209 0.000 1.163 396 A CA 0.586 52.524 52.037 -0.164 0.000 0.676 396 A CB -0.228 18.570 19.000 -0.336 0.000 0.818 396 A HN 0.268 nan 8.150 nan 0.000 0.453 397 F N 0.246 120.281 119.950 0.141 0.000 2.923 397 F HA 0.430 4.959 4.527 0.004 0.000 0.314 397 F C 1.031 176.946 175.800 0.192 0.000 1.196 397 F CA -1.667 56.428 58.000 0.159 0.000 1.320 397 F CB -0.594 38.481 39.000 0.124 0.000 0.953 397 F HN 0.058 nan 8.300 nan 0.000 0.505 398 G N 0.939 109.985 108.800 0.409 0.000 2.365 398 G HA2 0.306 4.269 3.960 0.004 0.000 0.293 398 G HA3 0.306 4.269 3.960 0.004 0.000 0.293 398 G C -0.957 174.031 174.900 0.147 0.000 1.128 398 G CA 0.031 45.280 45.100 0.248 0.000 0.971 398 G HN 0.478 nan 8.290 nan 0.000 0.422 399 H N 2.814 121.865 119.070 -0.032 0.000 3.026 399 H HA 0.053 4.611 4.556 0.004 0.000 0.352 399 H C 1.541 176.824 175.328 -0.075 0.000 1.090 399 H CA -0.597 55.391 56.048 -0.100 0.000 1.268 399 H CB 1.820 31.591 29.762 0.016 0.000 1.816 399 H HN 0.449 nan 8.280 nan 0.000 0.518 400 I N 0.966 121.310 120.570 -0.377 0.000 2.182 400 I HA -0.303 3.869 4.170 0.004 0.000 0.248 400 I C 0.771 176.839 176.117 -0.082 0.000 1.073 400 I CA 1.972 63.140 61.300 -0.219 0.000 1.335 400 I CB -0.138 37.732 38.000 -0.216 0.000 1.031 400 I HN 0.339 nan 8.210 nan 0.000 0.420 401 D N 1.536 121.931 120.400 -0.008 0.000 2.349 401 D HA 0.306 4.948 4.640 0.004 0.000 0.224 401 D C 0.977 177.367 176.300 0.149 0.000 1.029 401 D CA 1.242 55.323 54.000 0.135 0.000 0.879 401 D CB 0.193 41.143 40.800 0.249 0.000 0.906 401 D HN 0.762 nan 8.370 nan 0.000 0.528 402 G N 0.768 109.659 108.800 0.152 0.000 2.719 402 G HA2 -0.153 3.809 3.960 0.004 0.000 0.686 402 G HA3 -0.153 3.809 3.960 0.004 0.000 0.686 402 G C -2.257 172.711 174.900 0.113 0.000 1.201 402 G CA -1.049 44.118 45.100 0.112 0.000 0.768 402 G HN -0.106 nan 8.290 nan 0.000 0.629 403 P HA 0.060 nan 4.420 nan 0.000 0.249 403 P C 1.535 178.791 177.300 -0.074 0.000 1.227 403 P CA 0.797 63.959 63.100 0.103 0.000 0.753 403 P CB 0.122 31.972 31.700 0.249 0.000 0.966 404 V N -0.824 119.034 119.914 -0.095 0.000 2.825 404 V HA 0.003 4.125 4.120 0.004 0.000 0.246 404 V C 2.216 178.185 176.094 -0.208 0.000 1.068 404 V CA 1.774 63.967 62.300 -0.180 0.000 1.088 404 V CB -1.078 30.672 31.823 -0.121 0.000 0.733 404 V HN 0.125 nan 8.190 nan 0.000 0.468 405 A N 0.456 123.175 122.820 -0.170 0.000 2.132 405 A HA 0.245 4.567 4.320 0.004 0.000 0.213 405 A C 2.230 179.492 177.584 -0.537 0.000 1.154 405 A CA 1.109 52.981 52.037 -0.274 0.000 0.753 405 A CB -0.573 18.356 19.000 -0.117 0.000 0.826 405 A HN 0.465 nan 8.150 nan 0.000 0.469 406 G N -0.032 108.517 108.800 -0.419 0.000 2.404 406 G HA2 0.050 4.012 3.960 0.004 0.000 0.215 406 G HA3 0.050 4.012 3.960 0.004 0.000 0.215 406 G C 1.655 176.376 174.900 -0.298 0.000 1.174 406 G CA 1.082 46.011 45.100 -0.285 0.000 0.780 406 G HN 0.694 nan 8.290 nan 0.000 0.537 407 A N 0.289 122.809 122.820 -0.501 0.000 2.066 407 A HA 0.120 4.442 4.320 0.004 0.000 0.218 407 A C 2.417 179.830 177.584 -0.284 0.000 1.157 407 A CA 1.218 52.926 52.037 -0.549 0.000 0.670 407 A CB -0.180 18.327 19.000 -0.822 0.000 0.804 407 A HN 0.380 nan 8.150 nan 0.000 0.453 408 R N -0.615 119.736 120.500 -0.248 0.000 2.128 408 R HA -0.002 4.340 4.340 0.004 0.000 0.211 408 R C 2.594 178.852 176.300 -0.069 0.000 1.067 408 R CA 1.071 57.092 56.100 -0.132 0.000 1.010 408 R CB -0.358 29.871 30.300 -0.117 0.000 0.922 408 R HN 0.604 nan 8.270 nan 0.000 0.457 409 S N 2.416 118.042 115.700 -0.122 0.000 2.354 409 S HA -0.170 4.303 4.470 0.004 0.000 0.219 409 S C 2.146 176.753 174.600 0.012 0.000 1.035 409 S CA 1.620 59.786 58.200 -0.057 0.000 1.037 409 S CB -0.388 62.745 63.200 -0.111 0.000 0.956 409 S HN 0.314 nan 8.310 nan 0.000 0.428 410 L N 1.301 122.531 121.223 0.010 0.000 2.191 410 L HA 0.198 4.541 4.340 0.004 0.000 0.212 410 L C 2.499 179.450 176.870 0.134 0.000 1.103 410 L CA 1.945 56.830 54.840 0.075 0.000 0.769 410 L CB -1.093 41.020 42.059 0.089 0.000 0.908 410 L HN 0.351 nan 8.230 nan 0.000 0.438 411 R N -0.472 120.092 120.500 0.107 0.000 2.096 411 R HA -0.168 4.174 4.340 0.004 0.000 0.235 411 R C 2.294 178.732 176.300 0.231 0.000 1.127 411 R CA 1.830 58.051 56.100 0.201 0.000 0.968 411 R CB -0.192 30.176 30.300 0.114 0.000 0.861 411 R HN 0.592 nan 8.270 nan 0.000 0.440 412 Q N -0.164 119.707 119.800 0.119 0.000 1.993 412 Q HA -0.098 4.245 4.340 0.004 0.000 0.202 412 Q C 2.142 178.157 176.000 0.025 0.000 0.984 412 Q CA 1.997 57.856 55.803 0.093 0.000 0.837 412 Q CB -0.208 28.644 28.738 0.191 0.000 0.902 412 Q HN 0.444 nan 8.270 nan 0.000 0.423 413 A N 0.063 122.946 122.820 0.104 0.000 2.032 413 A HA -0.224 4.098 4.320 0.004 0.000 0.221 413 A C 1.712 179.460 177.584 0.273 0.000 1.165 413 A CA 1.685 53.804 52.037 0.137 0.000 0.645 413 A CB -0.890 18.205 19.000 0.158 0.000 0.807 413 A HN 0.739 nan 8.150 nan 0.000 0.453 414 W N -0.255 121.161 121.300 0.194 0.000 2.539 414 W HA -0.017 4.646 4.660 0.004 0.000 0.299 414 W C 2.096 178.609 176.519 -0.010 0.000 1.165 414 W CA 1.331 58.761 57.345 0.142 0.000 1.400 414 W CB -0.537 28.854 29.460 -0.115 0.000 1.123 414 W HN 0.337 nan 8.180 nan 0.000 0.533 415 Q N 0.764 120.167 119.800 -0.662 0.000 2.118 415 Q HA -0.312 4.031 4.340 0.004 0.000 0.211 415 Q C 2.439 177.958 176.000 -0.801 0.000 0.998 415 Q CA 2.705 57.890 55.803 -1.031 0.000 0.872 415 Q CB -0.721 27.632 28.738 -0.642 0.000 0.925 415 Q HN 0.452 nan 8.270 nan 0.000 0.414 416 A N 0.280 122.606 122.820 -0.824 0.000 1.884 416 A HA -0.263 4.059 4.320 0.004 0.000 0.219 416 A C 1.678 179.081 177.584 -0.301 0.000 1.197 416 A CA 1.825 53.430 52.037 -0.720 0.000 0.637 416 A CB -1.431 17.256 19.000 -0.522 0.000 0.827 416 A HN 0.739 nan 8.150 nan 0.000 0.450 417 W N 0.493 121.631 121.300 -0.270 0.000 2.332 417 W HA -0.214 4.448 4.660 0.004 0.000 0.321 417 W C 2.443 178.847 176.519 -0.192 0.000 1.219 417 W CA 2.418 59.697 57.345 -0.109 0.000 1.277 417 W CB -0.348 29.172 29.460 0.100 0.000 1.161 417 W HN 0.345 nan 8.180 nan 0.000 0.476 418 R N 0.430 120.743 120.500 -0.311 0.000 2.196 418 R HA -0.264 4.079 4.340 0.004 0.000 0.227 418 R C 1.896 177.895 176.300 -0.502 0.000 1.108 418 R CA 2.662 58.493 56.100 -0.449 0.000 0.884 418 R CB -1.221 28.744 30.300 -0.558 0.000 0.839 418 R HN 0.101 nan 8.270 nan 0.000 0.431 419 D N -0.983 119.174 120.400 -0.405 0.000 2.158 419 D HA -0.080 4.562 4.640 0.004 0.000 0.197 419 D C 0.874 177.015 176.300 -0.264 0.000 0.995 419 D CA 1.764 55.591 54.000 -0.288 0.000 0.846 419 D CB -0.423 40.236 40.800 -0.235 0.000 0.941 419 D HN 0.710 nan 8.370 nan 0.000 0.456 420 G N 0.363 108.981 108.800 -0.304 0.000 2.256 420 G HA2 -0.225 3.737 3.960 0.004 0.000 0.272 420 G HA3 -0.225 3.737 3.960 0.004 0.000 0.272 420 G C 0.628 175.442 174.900 -0.143 0.000 1.076 420 G CA 0.503 45.446 45.100 -0.262 0.000 0.882 420 G HN 0.646 nan 8.290 nan 0.000 0.497 421 V N -1.954 117.907 119.914 -0.088 0.000 3.063 421 V HA 0.591 4.714 4.120 0.004 0.000 0.379 421 V C -1.104 174.995 176.094 0.008 0.000 1.310 421 V CA -1.142 61.149 62.300 -0.016 0.000 1.333 421 V CB -0.178 31.674 31.823 0.048 0.000 1.331 421 V HN 0.296 nan 8.190 nan 0.000 0.527 422 P HA -0.202 nan 4.420 nan 0.000 0.235 422 P C 1.241 178.503 177.300 -0.063 0.000 1.061 422 P CA 1.060 64.145 63.100 -0.026 0.000 0.779 422 P CB 0.273 31.984 31.700 0.018 0.000 0.568 423 V N 3.589 123.372 119.914 -0.219 0.000 2.252 423 V HA -0.364 3.758 4.120 0.004 0.000 0.255 423 V C 2.398 178.523 176.094 0.052 0.000 1.071 423 V CA 2.894 65.074 62.300 -0.201 0.000 1.050 423 V CB -0.979 30.438 31.823 -0.677 0.000 0.654 423 V HN 0.601 nan 8.190 nan 0.000 0.448 424 L N -0.165 121.053 121.223 -0.009 0.000 2.043 424 L HA -0.197 4.145 4.340 0.004 0.000 0.212 424 L C 1.854 178.786 176.870 0.104 0.000 1.075 424 L CA 2.326 57.208 54.840 0.069 0.000 0.752 424 L CB -1.477 40.558 42.059 -0.041 0.000 0.891 424 L HN 0.273 nan 8.230 nan 0.000 0.432 425 D N -1.829 118.627 120.400 0.094 0.000 2.317 425 D HA -0.123 4.519 4.640 0.004 0.000 0.211 425 D C 1.979 178.345 176.300 0.110 0.000 0.966 425 D CA 0.900 54.949 54.000 0.082 0.000 0.876 425 D CB -0.221 40.613 40.800 0.058 0.000 0.927 425 D HN 0.439 nan 8.370 nan 0.000 0.519 426 Y N 1.183 121.522 120.300 0.066 0.000 2.314 426 Y HA 0.131 4.683 4.550 0.004 0.000 0.294 426 Y C 2.330 178.323 175.900 0.154 0.000 1.119 426 Y CA 0.870 59.039 58.100 0.115 0.000 1.179 426 Y CB -0.049 38.478 38.460 0.113 0.000 1.025 426 Y HN -0.047 nan 8.280 nan 0.000 0.541 427 A N 0.415 123.420 122.820 0.308 0.000 2.015 427 A HA -0.151 4.171 4.320 0.004 0.000 0.219 427 A C 2.184 179.868 177.584 0.166 0.000 1.163 427 A CA 1.394 53.625 52.037 0.323 0.000 0.646 427 A CB -0.446 18.936 19.000 0.637 0.000 0.806 427 A HN 0.495 nan 8.150 nan 0.000 0.448 428 R N -0.322 120.223 120.500 0.075 0.000 2.070 428 R HA -0.111 4.232 4.340 0.004 0.000 0.233 428 R C 2.116 178.371 176.300 -0.076 0.000 1.137 428 R CA 1.518 57.624 56.100 0.009 0.000 0.945 428 R CB -0.441 29.847 30.300 -0.019 0.000 0.845 428 R HN 0.609 nan 8.270 nan 0.000 0.430 429 E N 0.074 120.163 120.200 -0.185 0.000 2.077 429 E HA -0.114 4.238 4.350 0.004 0.000 0.193 429 E C -0.130 176.078 176.600 -0.654 0.000 0.989 429 E CA 1.040 57.173 56.400 -0.445 0.000 0.800 429 E CB 0.118 29.458 29.700 -0.600 0.000 0.746 429 E HN 0.439 nan 8.360 nan 0.000 0.452 430 H N -0.564 118.409 119.070 -0.162 0.000 2.587 430 H HA 0.194 4.752 4.556 0.004 0.000 0.325 430 H C 0.374 175.731 175.328 0.049 0.000 1.012 430 H CA -0.487 55.519 56.048 -0.070 0.000 1.213 430 H CB 1.467 31.168 29.762 -0.102 0.000 1.431 430 H HN -0.093 nan 8.280 nan 0.000 0.492 431 K N 2.197 122.676 120.400 0.132 0.000 2.032 431 K HA -0.173 4.150 4.320 0.004 0.000 0.209 431 K C 1.382 178.096 176.600 0.190 0.000 1.048 431 K CA 1.543 57.914 56.287 0.140 0.000 0.927 431 K CB 0.178 32.741 32.500 0.104 0.000 0.712 431 K HN 0.699 nan 8.250 nan 0.000 0.441 432 E N 1.075 121.384 120.200 0.182 0.000 2.338 432 E HA -0.151 4.201 4.350 0.004 0.000 0.197 432 E C 2.002 178.733 176.600 0.219 0.000 1.007 432 E CA 0.748 57.268 56.400 0.199 0.000 0.849 432 E CB -0.234 29.486 29.700 0.032 0.000 0.774 432 E HN 0.359 nan 8.360 nan 0.000 0.506 433 L N 0.399 121.738 121.223 0.193 0.000 2.168 433 L HA 0.042 4.384 4.340 0.004 0.000 0.203 433 L C 2.514 179.502 176.870 0.196 0.000 1.078 433 L CA 0.818 55.740 54.840 0.136 0.000 0.780 433 L CB -0.264 41.929 42.059 0.224 0.000 0.939 433 L HN 0.122 nan 8.230 nan 0.000 0.451 434 A N 0.221 123.248 122.820 0.344 0.000 1.858 434 A HA -0.246 4.076 4.320 0.004 0.000 0.216 434 A C 2.201 180.041 177.584 0.426 0.000 1.190 434 A CA 1.671 53.995 52.037 0.478 0.000 0.617 434 A CB -0.467 18.715 19.000 0.303 0.000 0.827 434 A HN 0.274 nan 8.150 nan 0.000 0.443 435 R N -0.328 120.338 120.500 0.277 0.000 2.189 435 R HA 0.105 4.447 4.340 0.004 0.000 0.223 435 R C 2.148 178.493 176.300 0.075 0.000 1.092 435 R CA 1.038 57.226 56.100 0.147 0.000 0.989 435 R CB -0.508 29.833 30.300 0.069 0.000 0.876 435 R HN 0.520 nan 8.270 nan 0.000 0.457 436 A N -0.425 122.564 122.820 0.282 0.000 2.015 436 A HA -0.101 4.221 4.320 0.004 0.000 0.219 436 A C 1.545 179.152 177.584 0.039 0.000 1.163 436 A CA 1.038 53.237 52.037 0.269 0.000 0.646 436 A CB -0.434 18.654 19.000 0.146 0.000 0.806 436 A HN 0.222 nan 8.150 nan 0.000 0.448 437 F N -0.302 119.652 119.950 0.007 0.000 2.118 437 F HA -0.011 4.518 4.527 0.004 0.000 0.293 437 F C 2.325 177.920 175.800 -0.342 0.000 1.102 437 F CA 1.435 59.243 58.000 -0.320 0.000 1.247 437 F CB -0.657 37.908 39.000 -0.724 0.000 1.017 437 F HN 0.304 nan 8.300 nan 0.000 0.475 438 E N 0.972 121.201 120.200 0.047 0.000 2.097 438 E HA -0.237 4.115 4.350 0.004 0.000 0.196 438 E C 2.138 178.679 176.600 -0.098 0.000 1.000 438 E CA 2.146 58.599 56.400 0.088 0.000 0.804 438 E CB -0.428 29.344 29.700 0.121 0.000 0.740 438 E HN 0.315 nan 8.360 nan 0.000 0.454 439 S N -0.911 114.607 115.700 -0.303 0.000 2.399 439 S HA -0.128 4.344 4.470 0.004 0.000 0.231 439 S C 0.669 174.810 174.600 -0.765 0.000 1.022 439 S CA 0.843 58.667 58.200 -0.628 0.000 0.983 439 S CB -0.369 62.286 63.200 -0.909 0.000 0.803 439 S HN 0.230 nan 8.310 nan 0.000 0.480 440 F N 1.960 121.890 119.950 -0.033 0.000 2.438 440 F HA 0.483 5.012 4.527 0.004 0.000 0.315 440 F C -2.258 173.516 175.800 -0.044 0.000 1.258 440 F CA -2.833 55.147 58.000 -0.033 0.000 1.180 440 F CB 1.011 39.983 39.000 -0.047 0.000 1.412 440 F HN 0.036 nan 8.300 nan 0.000 0.544 441 P HA -0.118 nan 4.420 nan 0.000 0.219 441 P C 1.944 179.329 177.300 0.141 0.000 1.146 441 P CA 1.276 64.461 63.100 0.142 0.000 0.808 441 P CB 0.278 32.082 31.700 0.173 0.000 0.779 442 G N -0.856 108.026 108.800 0.137 0.000 2.448 442 G HA2 -0.198 3.765 3.960 0.004 0.000 0.219 442 G HA3 -0.198 3.765 3.960 0.004 0.000 0.219 442 G C 1.061 176.008 174.900 0.079 0.000 1.127 442 G CA 0.968 46.134 45.100 0.111 0.000 0.766 442 G HN 0.224 nan 8.290 nan 0.000 0.552 443 D N -0.171 120.276 120.400 0.078 0.000 3.099 443 D HA 0.140 4.782 4.640 0.004 0.000 0.291 443 D C 1.653 177.983 176.300 0.050 0.000 1.209 443 D CA 0.400 54.417 54.000 0.028 0.000 1.032 443 D CB -0.399 40.380 40.800 -0.036 0.000 1.324 443 D HN 0.128 nan 8.370 nan 0.000 0.440 444 A N 1.401 124.255 122.820 0.057 0.000 3.051 444 A HA 0.177 4.499 4.320 0.004 0.000 0.275 444 A C 0.393 177.794 177.584 -0.304 0.000 1.900 444 A CA 0.879 52.908 52.037 -0.014 0.000 1.496 444 A CB -0.458 18.572 19.000 0.050 0.000 1.013 444 A HN 0.249 nan 8.150 nan 0.000 0.611 445 D N -0.830 119.569 120.400 -0.002 0.000 1.831 445 D HA -0.170 4.472 4.640 0.004 0.000 0.046 445 D C 1.462 177.870 176.300 0.180 0.000 1.453 445 D CA 0.602 54.757 54.000 0.260 0.000 0.622 445 D CB -0.861 40.136 40.800 0.327 0.000 3.230 445 D HN 0.346 nan 8.370 nan 0.000 0.191 446 Q N 1.831 121.705 119.800 0.123 0.000 1.985 446 Q HA -0.135 4.207 4.340 0.004 0.000 0.207 446 Q C 2.232 178.253 176.000 0.035 0.000 0.996 446 Q CA 1.298 57.146 55.803 0.074 0.000 0.851 446 Q CB -0.633 28.134 28.738 0.048 0.000 0.921 446 Q HN 0.519 nan 8.270 nan 0.000 0.418 447 I N -0.699 119.862 120.570 -0.015 0.000 2.614 447 I HA -0.146 4.026 4.170 0.004 0.000 0.258 447 I C 0.124 176.081 176.117 -0.268 0.000 1.189 447 I CA 0.941 62.146 61.300 -0.159 0.000 1.462 447 I CB 0.083 37.954 38.000 -0.215 0.000 1.092 447 I HN 0.095 nan 8.210 nan 0.000 0.442 448 Y N 0.554 120.933 120.300 0.133 0.000 2.535 448 Y HA 0.304 4.857 4.550 0.004 0.000 0.351 448 Y C -1.549 174.429 175.900 0.130 0.000 1.050 448 Y CA -3.180 55.026 58.100 0.176 0.000 1.168 448 Y CB 0.187 38.873 38.460 0.377 0.000 1.116 448 Y HN -0.048 nan 8.280 nan 0.000 0.654 449 P HA -0.323 nan 4.420 nan 0.000 0.251 449 P C 1.199 178.627 177.300 0.213 0.000 0.754 449 P CA 3.535 66.764 63.100 0.216 0.000 1.051 449 P CB -0.065 31.752 31.700 0.196 0.000 0.785 450 G N -3.694 105.222 108.800 0.193 0.000 3.528 450 G HA2 0.029 3.991 3.960 0.004 0.000 0.266 450 G HA3 0.029 3.991 3.960 0.004 0.000 0.266 450 G C 0.996 175.953 174.900 0.094 0.000 1.004 450 G CA 0.297 45.480 45.100 0.139 0.000 0.853 450 G HN 0.467 nan 8.290 nan 0.000 0.501 451 W N 2.555 123.774 121.300 -0.134 0.000 2.160 451 W HA -0.372 4.290 4.660 0.004 0.000 0.317 451 W C 1.320 177.742 176.519 -0.161 0.000 1.323 451 W CA 1.421 58.619 57.345 -0.245 0.000 1.391 451 W CB -0.912 28.234 29.460 -0.524 0.000 1.098 451 W HN 0.183 nan 8.180 nan 0.000 0.524 452 R N 1.222 121.046 120.500 -1.126 0.000 2.148 452 R HA -0.229 4.113 4.340 0.004 0.000 0.230 452 R C 2.220 178.235 176.300 -0.475 0.000 1.120 452 R CA 2.025 57.518 56.100 -1.012 0.000 0.902 452 R CB -1.612 28.256 30.300 -0.720 0.000 0.839 452 R HN 0.208 nan 8.270 nan 0.000 0.431 453 K N 1.026 121.245 120.400 -0.302 0.000 2.032 453 K HA -0.177 4.146 4.320 0.004 0.000 0.218 453 K C 1.894 178.413 176.600 -0.136 0.000 1.054 453 K CA 2.254 58.437 56.287 -0.175 0.000 0.941 453 K CB -0.347 32.084 32.500 -0.115 0.000 0.720 453 K HN 0.248 nan 8.250 nan 0.000 0.449 454 A N 0.452 123.205 122.820 -0.112 0.000 2.016 454 A HA 0.101 4.423 4.320 0.004 0.000 0.217 454 A C 1.134 178.684 177.584 -0.056 0.000 1.162 454 A CA 0.393 52.390 52.037 -0.067 0.000 0.662 454 A CB 0.032 19.010 19.000 -0.036 0.000 0.812 454 A HN 0.295 nan 8.150 nan 0.000 0.450 455 L N -3.590 117.585 121.223 -0.081 0.000 2.283 455 L HA 0.651 4.993 4.340 0.004 0.000 0.259 455 L C 1.284 178.134 176.870 -0.033 0.000 1.027 455 L CA 0.547 55.381 54.840 -0.009 0.000 0.828 455 L CB 1.394 43.496 42.059 0.071 0.000 1.380 455 L HN 0.386 nan 8.230 nan 0.000 0.425 456 G N 0.740 109.590 108.800 0.083 0.000 2.454 456 G HA2 -0.184 3.778 3.960 0.004 0.000 0.323 456 G HA3 -0.184 3.778 3.960 0.004 0.000 0.323 456 G C 0.320 175.240 174.900 0.035 0.000 0.933 456 G CA 1.081 46.247 45.100 0.111 0.000 0.803 456 G HN 0.897 nan 8.290 nan 0.000 0.511 457 V N -2.861 117.023 119.914 -0.049 0.000 2.136 457 V HA -0.069 4.053 4.120 0.004 0.000 0.348 457 V C 0.033 176.059 176.094 -0.114 0.000 1.803 457 V CA 0.063 62.327 62.300 -0.059 0.000 0.920 457 V CB -0.176 31.641 31.823 -0.010 0.000 1.021 457 V HN 0.557 nan 8.190 nan 0.000 0.172 458 E N 0.513 120.666 120.200 -0.079 0.000 2.191 458 E HA 0.598 4.951 4.350 0.004 0.000 0.274 458 E C -1.236 175.328 176.600 -0.060 0.000 0.948 458 E CA 0.051 56.405 56.400 -0.076 0.000 0.802 458 E CB 1.710 31.383 29.700 -0.046 0.000 1.137 458 E HN 0.728 nan 8.360 nan 0.000 0.397 459 D N 0.172 120.533 120.400 -0.065 0.000 9.848 459 D HA 0.137 4.779 4.640 0.004 0.000 0.306 459 D C -1.449 174.818 176.300 -0.055 0.000 2.841 459 D CA 0.803 54.780 54.000 -0.039 0.000 2.636 459 D CB -0.260 40.535 40.800 -0.008 0.000 1.719 459 D HN 0.695 nan 8.370 nan 0.000 0.900 460 T N 0.000 114.538 114.554 -0.027 0.000 3.816 460 T HA 0.000 4.352 4.350 0.004 0.000 0.228 460 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 460 T CB 0.000 nan 68.868 nan 0.000 0.612 460 T HN 0.000 nan 8.240 nan 0.000 0.658