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 3pt1_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXTIPGRFXT IDKGTFGEYT ASTRWPIIIQ NAIDDLSKHQ ETEKSNGTKF DATA SEQUENCE EQGEVIKKEL KEFRQEIIDR VPLRPFTEEE IKIANVPLSF NEYLKKHPEV DATA SEQUENCE NWGAVEWLFS EVYLYRRVNV LFQRQCEWAK FDIFNRLKQS TFESSFYGVV DATA SEQUENCE ELALRYENLL PQLREXKQNX XXXXDDILKV LFKEFIEISL WGNATDLSLL DATA SEQUENCE TNATLEDIKS IQGAKARAAS ESKIVVNDTE KAWEVLTKAR ADANSREIRV DATA SEQUENCE DFVLDNSGFE LYADLXLAAF LLQSGLATKC IFHAKDIPYX VSDVXLKDFD DATA SEQUENCE ILVHDLRDRE FFPSGEPSTK ESRALDLFAG EXEKFVSSGK IEFREDSFWT DATA SEQUENCE TELDYWNLDA NETKYHGSIL HKDLQKSNLV IFKGDLNYRK LTGDRKWPRT DATA SEQUENCE TKWETAIGPL ATNGITSLSL RTCKADVQVA LPEGLDAKLS QEWEKENPGR DATA SEQUENCE GSWWCCSGKW AVICFCSGI 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.323 175.328 -0.008 0.000 0.993 0 H CA 0.000 56.054 56.048 0.011 0.000 1.023 0 H CB 0.000 29.799 29.762 0.063 0.000 1.292 3 I N 3.344 124.045 120.570 0.218 0.000 2.304 3 I HA 0.485 4.645 4.170 -0.018 0.000 0.291 3 I C -2.189 173.761 176.117 -0.278 0.000 1.018 3 I CA -2.870 58.389 61.300 -0.068 0.000 1.260 3 I CB 0.439 38.429 38.000 -0.016 0.000 1.390 3 I HN 0.038 nan 8.210 nan 0.000 0.475 4 P HA 0.147 nan 4.420 nan 0.000 0.269 4 P C 0.460 177.479 177.300 -0.469 0.000 1.215 4 P CA -0.154 62.659 63.100 -0.479 0.000 0.780 4 P CB 0.563 31.883 31.700 -0.634 0.000 0.898 5 G N 1.974 110.574 108.800 -0.334 0.000 2.636 5 G HA2 0.162 4.111 3.960 -0.018 0.000 0.246 5 G HA3 0.162 4.111 3.960 -0.018 0.000 0.246 5 G C -0.207 174.494 174.900 -0.330 0.000 1.216 5 G CA -0.642 44.291 45.100 -0.278 0.000 0.854 5 G HN 0.403 nan 8.290 nan 0.000 0.572 6 R N -0.547 119.824 120.500 -0.216 0.000 2.582 6 R HA 0.252 4.582 4.340 -0.018 0.000 0.271 6 R C -0.141 176.111 176.300 -0.080 0.000 1.078 6 R CA -0.434 55.585 56.100 -0.136 0.000 1.127 6 R CB 0.579 30.866 30.300 -0.022 0.000 1.038 6 R HN 0.404 nan 8.270 nan 0.000 0.500 10 I N -0.765 119.817 120.570 0.019 0.000 3.941 10 I HA 0.500 4.659 4.170 -0.018 0.000 0.335 10 I C -0.781 175.359 176.117 0.038 0.000 1.402 10 I CA -0.560 60.752 61.300 0.021 0.000 1.112 10 I CB -0.010 38.008 38.000 0.031 0.000 1.043 10 I HN -0.123 nan 8.210 nan 0.000 0.395 11 D N 3.657 124.093 120.400 0.059 0.000 2.344 11 D HA 0.005 4.635 4.640 -0.018 0.000 0.253 11 D C 0.133 176.493 176.300 0.100 0.000 1.255 11 D CA 0.300 54.359 54.000 0.099 0.000 0.894 11 D CB 1.151 42.063 40.800 0.188 0.000 1.067 11 D HN 0.026 nan 8.370 nan 0.000 0.492 12 K N 1.319 121.771 120.400 0.087 0.000 2.472 12 K HA 0.266 4.576 4.320 -0.018 0.000 0.280 12 K C 1.255 177.936 176.600 0.135 0.000 1.028 12 K CA 0.548 56.889 56.287 0.089 0.000 1.045 12 K CB 0.125 32.666 32.500 0.067 0.000 0.902 12 K HN 0.744 nan 8.250 nan 0.000 0.478 13 G N 2.137 111.034 108.800 0.161 0.000 2.176 13 G HA2 -0.289 3.660 3.960 -0.018 0.000 0.253 13 G HA3 -0.289 3.660 3.960 -0.018 0.000 0.253 13 G C 0.326 175.498 174.900 0.454 0.000 0.979 13 G CA 0.621 45.864 45.100 0.239 0.000 0.641 13 G HN 1.363 nan 8.290 nan 0.000 0.530 14 T N -2.375 112.370 114.554 0.318 0.000 2.849 14 T HA 0.578 4.918 4.350 -0.018 0.000 0.284 14 T C 1.086 175.762 174.700 -0.041 0.000 1.004 14 T CA 0.145 62.365 62.100 0.201 0.000 1.021 14 T CB 1.486 70.397 68.868 0.072 0.000 1.013 14 T HN 0.731 nan 8.240 nan 0.000 0.527 15 F N 1.570 121.034 119.950 -0.809 0.000 2.234 15 F HA 0.178 4.694 4.527 -0.020 0.000 0.299 15 F C 2.227 177.508 175.800 -0.866 0.000 1.087 15 F CA 1.496 58.792 58.000 -1.173 0.000 1.340 15 F CB -0.901 37.315 39.000 -1.306 0.000 1.031 15 F HN 0.759 nan 8.300 nan 0.000 0.500 16 G N -0.199 107.889 108.800 -1.187 0.000 2.418 16 G HA2 -0.312 3.637 3.960 -0.018 0.000 0.217 16 G HA3 -0.312 3.637 3.960 -0.018 0.000 0.217 16 G C 1.583 175.711 174.900 -1.287 0.000 1.158 16 G CA 0.813 44.626 45.100 -2.145 0.000 0.771 16 G HN 0.493 nan 8.290 nan 0.000 0.545 17 E N -0.708 119.103 120.200 -0.649 0.000 2.077 17 E HA -0.211 4.128 4.350 -0.018 0.000 0.193 17 E C 2.089 178.455 176.600 -0.390 0.000 0.989 17 E CA 0.896 57.065 56.400 -0.386 0.000 0.800 17 E CB -0.348 29.279 29.700 -0.121 0.000 0.746 17 E HN 0.490 nan 8.360 nan 0.000 0.452 18 Y N 1.482 121.511 120.300 -0.451 0.000 2.181 18 Y HA -0.194 4.345 4.550 -0.020 0.000 0.288 18 Y C 2.331 177.857 175.900 -0.623 0.000 1.146 18 Y CA 2.191 60.072 58.100 -0.366 0.000 1.164 18 Y CB -0.624 37.765 38.460 -0.119 0.000 0.982 18 Y HN 0.008 nan 8.280 nan 0.000 0.515 19 T N 0.587 114.483 114.554 -1.097 0.000 2.708 19 T HA -0.199 4.140 4.350 -0.018 0.000 0.266 19 T C 2.092 175.938 174.700 -1.424 0.000 1.037 19 T CA 1.652 62.985 62.100 -1.278 0.000 1.146 19 T CB -0.746 67.322 68.868 -1.334 0.000 0.865 19 T HN 0.495 nan 8.240 nan 0.000 0.435 20 A N 1.487 123.450 122.820 -1.427 0.000 1.929 20 A HA -0.051 4.259 4.320 -0.018 0.000 0.216 20 A C 2.540 179.768 177.584 -0.594 0.000 1.176 20 A CA 1.960 53.214 52.037 -1.306 0.000 0.628 20 A CB -0.608 17.899 19.000 -0.823 0.000 0.816 20 A HN 0.596 nan 8.150 nan 0.000 0.444 21 S N -2.333 113.064 115.700 -0.505 0.000 2.458 21 S HA 0.004 4.463 4.470 -0.018 0.000 0.223 21 S C 1.573 175.980 174.600 -0.321 0.000 1.019 21 S CA 1.474 59.491 58.200 -0.304 0.000 0.937 21 S CB -0.198 62.879 63.200 -0.205 0.000 0.788 21 S HN 0.392 nan 8.310 nan 0.000 0.511 22 T N 1.187 115.441 114.554 -0.500 0.000 3.098 22 T HA 0.294 4.633 4.350 -0.018 0.000 0.246 22 T C 1.884 176.334 174.700 -0.418 0.000 0.983 22 T CA -0.057 61.763 62.100 -0.467 0.000 1.094 22 T CB 0.076 68.544 68.868 -0.667 0.000 1.035 22 T HN 0.254 nan 8.240 nan 0.000 0.456 23 R N 0.272 120.432 120.500 -0.566 0.000 2.073 23 R HA 0.014 4.344 4.340 -0.018 0.000 0.229 23 R C 2.221 178.484 176.300 -0.062 0.000 1.120 23 R CA 1.076 56.989 56.100 -0.311 0.000 0.967 23 R CB -0.159 29.931 30.300 -0.349 0.000 0.862 23 R HN 0.331 nan 8.270 nan 0.000 0.436 24 W N 1.131 122.292 121.300 -0.232 0.000 2.335 24 W HA -0.024 4.623 4.660 -0.021 0.000 0.311 24 W C -0.735 175.640 176.519 -0.240 0.000 1.213 24 W CA 0.465 57.674 57.345 -0.227 0.000 1.274 24 W CB -1.942 27.341 29.460 -0.295 0.000 1.148 24 W HN 0.081 nan 8.180 nan 0.000 0.498 25 P HA -0.143 nan 4.420 nan 0.000 0.218 25 P C 1.781 179.055 177.300 -0.045 0.000 1.149 25 P CA 1.748 64.788 63.100 -0.100 0.000 0.817 25 P CB -0.226 31.399 31.700 -0.125 0.000 0.785 26 I N -1.369 119.189 120.570 -0.019 0.000 2.252 26 I HA -0.198 3.962 4.170 -0.018 0.000 0.245 26 I C 2.230 178.385 176.117 0.065 0.000 1.102 26 I CA 1.261 62.572 61.300 0.018 0.000 1.385 26 I CB -0.478 37.533 38.000 0.019 0.000 1.064 26 I HN -0.140 nan 8.210 nan 0.000 0.414 27 I N 0.520 121.147 120.570 0.096 0.000 2.208 27 I HA -0.303 3.856 4.170 -0.018 0.000 0.245 27 I C 2.339 178.545 176.117 0.150 0.000 1.097 27 I CA 1.228 62.620 61.300 0.153 0.000 1.363 27 I CB -0.220 37.896 38.000 0.193 0.000 1.051 27 I HN 0.180 nan 8.210 nan 0.000 0.413 28 I N 0.188 120.800 120.570 0.070 0.000 2.252 28 I HA -0.251 3.908 4.170 -0.018 0.000 0.245 28 I C 2.547 178.699 176.117 0.059 0.000 1.102 28 I CA 1.419 62.754 61.300 0.058 0.000 1.385 28 I CB -1.242 36.735 38.000 -0.038 0.000 1.064 28 I HN 0.308 nan 8.210 nan 0.000 0.414 29 Q N 1.607 121.428 119.800 0.035 0.000 2.124 29 Q HA -0.167 4.162 4.340 -0.018 0.000 0.202 29 Q C 1.873 177.913 176.000 0.066 0.000 0.977 29 Q CA 1.647 57.471 55.803 0.034 0.000 0.850 29 Q CB -0.181 28.567 28.738 0.018 0.000 0.901 29 Q HN 0.381 nan 8.270 nan 0.000 0.429 30 N N -0.012 118.746 118.700 0.096 0.000 2.166 30 N HA -0.129 4.600 4.740 -0.018 0.000 0.186 30 N C 1.419 177.014 175.510 0.143 0.000 1.019 30 N CA 1.452 54.578 53.050 0.125 0.000 0.856 30 N CB -0.570 38.011 38.487 0.156 0.000 0.993 30 N HN 0.404 nan 8.380 nan 0.000 0.426 31 A N 1.001 123.915 122.820 0.157 0.000 1.898 31 A HA -0.045 4.264 4.320 -0.018 0.000 0.216 31 A C 2.331 179.973 177.584 0.095 0.000 1.181 31 A CA 0.839 52.955 52.037 0.132 0.000 0.620 31 A CB -0.644 18.436 19.000 0.134 0.000 0.819 31 A HN 0.205 nan 8.150 nan 0.000 0.442 32 I N 0.142 120.752 120.570 0.067 0.000 2.163 32 I HA -0.271 3.888 4.170 -0.018 0.000 0.243 32 I C 1.825 177.967 176.117 0.041 0.000 1.085 32 I CA 1.656 62.972 61.300 0.026 0.000 1.347 32 I CB -0.433 37.571 38.000 0.006 0.000 1.044 32 I HN 0.253 nan 8.210 nan 0.000 0.408 33 D N 0.602 121.040 120.400 0.063 0.000 2.144 33 D HA -0.167 4.463 4.640 -0.018 0.000 0.199 33 D C 1.742 178.104 176.300 0.103 0.000 0.984 33 D CA 1.167 55.211 54.000 0.074 0.000 0.834 33 D CB -0.393 40.452 40.800 0.075 0.000 0.955 33 D HN 0.322 nan 8.370 nan 0.000 0.465 34 D N -0.038 120.439 120.400 0.128 0.000 2.224 34 D HA -0.074 4.555 4.640 -0.018 0.000 0.205 34 D C 2.086 178.516 176.300 0.216 0.000 0.965 34 D CA 0.092 54.196 54.000 0.173 0.000 0.852 34 D CB -0.061 40.846 40.800 0.178 0.000 0.947 34 D HN 0.118 nan 8.370 nan 0.000 0.494 35 L N 0.820 122.140 121.223 0.161 0.000 2.027 35 L HA -0.084 4.246 4.340 -0.018 0.000 0.206 35 L C 2.132 179.072 176.870 0.116 0.000 1.074 35 L CA 1.546 56.459 54.840 0.122 0.000 0.745 35 L CB -0.799 41.237 42.059 -0.037 0.000 0.898 35 L HN -0.164 nan 8.230 nan 0.000 0.433 36 S N -0.363 115.382 115.700 0.075 0.000 2.365 36 S HA -0.201 4.259 4.470 -0.018 0.000 0.225 36 S C 2.002 176.681 174.600 0.130 0.000 1.039 36 S CA 1.200 59.448 58.200 0.079 0.000 1.033 36 S CB -0.318 62.917 63.200 0.057 0.000 0.887 36 S HN 0.344 nan 8.310 nan 0.000 0.447 37 K N 0.624 121.112 120.400 0.148 0.000 2.032 37 K HA -0.147 4.163 4.320 -0.018 0.000 0.209 37 K C 2.040 178.753 176.600 0.189 0.000 1.048 37 K CA 1.684 58.063 56.287 0.154 0.000 0.927 37 K CB -0.671 31.925 32.500 0.160 0.000 0.712 37 K HN 0.506 nan 8.250 nan 0.000 0.441 38 H N 1.007 120.181 119.070 0.175 0.000 2.387 38 H HA -0.036 4.508 4.556 -0.020 0.000 0.299 38 H C 1.984 177.417 175.328 0.175 0.000 1.090 38 H CA 1.665 57.832 56.048 0.199 0.000 1.332 38 H CB 0.265 30.192 29.762 0.276 0.000 1.386 38 H HN 0.162 nan 8.280 nan 0.000 0.516 39 Q N 0.541 120.506 119.800 0.274 0.000 2.197 39 Q HA -0.190 4.140 4.340 -0.018 0.000 0.207 39 Q C 1.972 178.076 176.000 0.174 0.000 0.984 39 Q CA 1.604 57.564 55.803 0.262 0.000 0.869 39 Q CB -0.147 28.736 28.738 0.240 0.000 0.906 39 Q HN 0.728 nan 8.270 nan 0.000 0.426 40 E N -0.032 120.234 120.200 0.111 0.000 2.265 40 E HA -0.113 4.226 4.350 -0.018 0.000 0.196 40 E C 1.532 178.139 176.600 0.012 0.000 0.996 40 E CA 1.407 57.847 56.400 0.067 0.000 0.832 40 E CB -0.013 29.723 29.700 0.058 0.000 0.756 40 E HN 0.429 nan 8.360 nan 0.000 0.491 41 T N -1.702 112.824 114.554 -0.048 0.000 3.163 41 T HA 0.096 4.435 4.350 -0.018 0.000 0.252 41 T C 0.072 174.713 174.700 -0.098 0.000 1.056 41 T CA -0.294 61.748 62.100 -0.097 0.000 0.947 41 T CB 0.309 69.072 68.868 -0.176 0.000 1.016 41 T HN -0.155 nan 8.240 nan 0.000 0.554 42 E N 0.696 120.870 120.200 -0.043 0.000 2.433 42 E HA 0.467 4.806 4.350 -0.018 0.000 0.273 42 E C -0.893 175.709 176.600 0.003 0.000 0.950 42 E CA -1.508 54.882 56.400 -0.017 0.000 0.796 42 E CB 1.585 31.290 29.700 0.008 0.000 1.330 42 E HN 0.727 nan 8.360 nan 0.000 0.455 43 K N -0.513 119.876 120.400 -0.018 0.000 2.414 43 K HA 0.274 4.583 4.320 -0.018 0.000 0.272 43 K C 0.330 176.820 176.600 -0.183 0.000 0.993 43 K CA -0.062 56.178 56.287 -0.078 0.000 0.964 43 K CB 0.423 32.884 32.500 -0.064 0.000 0.925 43 K HN 0.267 nan 8.250 nan 0.000 0.487 44 S N 1.750 117.205 115.700 -0.408 0.000 2.679 44 S HA 0.010 4.469 4.470 -0.018 0.000 0.233 44 S C -0.350 173.582 174.600 -1.113 0.000 0.951 44 S CA -0.565 56.979 58.200 -1.094 0.000 0.973 44 S CB -1.084 61.667 63.200 -0.748 0.000 0.778 44 S HN 0.839 nan 8.310 nan 0.000 0.477 45 N N -0.554 117.877 118.700 -0.447 0.000 3.020 45 N HA 0.546 5.276 4.740 -0.018 0.000 0.248 45 N C -0.396 175.147 175.510 0.055 0.000 1.480 45 N CA -0.263 52.715 53.050 -0.120 0.000 0.874 45 N CB 1.048 39.473 38.487 -0.103 0.000 1.433 45 N HN 0.176 nan 8.380 nan 0.000 0.530 46 G N -0.777 108.083 108.800 0.101 0.000 2.603 46 G HA2 -0.174 3.775 3.960 -0.018 0.000 0.686 46 G HA3 -0.174 3.775 3.960 -0.018 0.000 0.686 46 G C 0.341 175.323 174.900 0.136 0.000 1.286 46 G CA 0.041 45.197 45.100 0.093 0.000 0.871 46 G HN 0.631 nan 8.290 nan 0.000 0.568 47 T N 0.090 114.701 114.554 0.095 0.000 2.720 47 T HA -0.144 4.195 4.350 -0.018 0.000 0.268 47 T C 2.336 177.122 174.700 0.144 0.000 1.037 47 T CA 2.098 64.257 62.100 0.097 0.000 1.144 47 T CB -0.201 68.704 68.868 0.062 0.000 0.864 47 T HN 0.666 nan 8.240 nan 0.000 0.444 48 K N -0.019 120.463 120.400 0.138 0.000 2.025 48 K HA -0.065 4.244 4.320 -0.018 0.000 0.207 48 K C 2.095 178.925 176.600 0.383 0.000 1.049 48 K CA 1.141 57.534 56.287 0.177 0.000 0.933 48 K CB -0.308 32.171 32.500 -0.035 0.000 0.714 48 K HN 0.320 nan 8.250 nan 0.000 0.438 49 F N 2.018 122.070 119.950 0.170 0.000 2.134 49 F HA -0.167 4.349 4.527 -0.019 0.000 0.299 49 F C 2.129 178.006 175.800 0.128 0.000 1.097 49 F CA 1.770 59.873 58.000 0.172 0.000 1.264 49 F CB -0.106 38.946 39.000 0.087 0.000 1.001 49 F HN 0.120 nan 8.300 nan 0.000 0.479 50 E N 0.299 120.599 120.200 0.168 0.000 2.072 50 E HA -0.203 4.136 4.350 -0.018 0.000 0.191 50 E C 2.206 178.755 176.600 -0.086 0.000 0.985 50 E CA 1.509 57.923 56.400 0.023 0.000 0.801 50 E CB -0.316 29.444 29.700 0.101 0.000 0.750 50 E HN 0.552 nan 8.360 nan 0.000 0.452 51 Q N -0.934 118.875 119.800 0.016 0.000 2.170 51 Q HA -0.104 4.225 4.340 -0.018 0.000 0.203 51 Q C 2.127 177.912 176.000 -0.358 0.000 0.976 51 Q CA 1.239 57.009 55.803 -0.054 0.000 0.858 51 Q CB -0.237 28.600 28.738 0.165 0.000 0.907 51 Q HN 0.410 nan 8.270 nan 0.000 0.433 52 G N 0.816 109.392 108.800 -0.372 0.000 2.408 52 G HA2 -0.225 3.725 3.960 -0.018 0.000 0.217 52 G HA3 -0.225 3.725 3.960 -0.018 0.000 0.217 52 G C 1.261 175.772 174.900 -0.648 0.000 1.150 52 G CA 0.354 44.948 45.100 -0.844 0.000 0.776 52 G HN 0.181 nan 8.290 nan 0.000 0.542 53 E N 0.484 120.356 120.200 -0.547 0.000 2.110 53 E HA -0.076 4.263 4.350 -0.018 0.000 0.193 53 E C 2.832 179.238 176.600 -0.324 0.000 0.988 53 E CA 0.669 56.808 56.400 -0.435 0.000 0.804 53 E CB -0.417 29.040 29.700 -0.406 0.000 0.745 53 E HN 0.328 nan 8.360 nan 0.000 0.458 54 V N 1.604 121.333 119.914 -0.308 0.000 2.358 54 V HA -0.214 3.895 4.120 -0.018 0.000 0.246 54 V C 2.421 178.327 176.094 -0.312 0.000 1.047 54 V CA 1.226 63.375 62.300 -0.251 0.000 1.035 54 V CB -0.427 31.278 31.823 -0.197 0.000 0.658 54 V HN 0.186 nan 8.190 nan 0.000 0.452 55 I N -0.322 119.970 120.570 -0.463 0.000 2.208 55 I HA -0.306 3.853 4.170 -0.018 0.000 0.245 55 I C 2.571 178.441 176.117 -0.411 0.000 1.097 55 I CA 1.752 62.719 61.300 -0.555 0.000 1.363 55 I CB -0.436 36.995 38.000 -0.948 0.000 1.051 55 I HN 0.258 nan 8.210 nan 0.000 0.413 56 K N 0.464 120.636 120.400 -0.381 0.000 2.063 56 K HA -0.229 4.081 4.320 -0.018 0.000 0.208 56 K C 2.449 178.948 176.600 -0.169 0.000 1.048 56 K CA 1.644 57.783 56.287 -0.247 0.000 0.928 56 K CB -0.158 32.205 32.500 -0.227 0.000 0.713 56 K HN 0.027 nan 8.250 nan 0.000 0.442 57 K N 0.970 121.268 120.400 -0.170 0.000 2.057 57 K HA -0.122 4.188 4.320 -0.018 0.000 0.206 57 K C 1.794 178.337 176.600 -0.095 0.000 1.050 57 K CA 1.441 57.659 56.287 -0.115 0.000 0.935 57 K CB -0.160 32.275 32.500 -0.107 0.000 0.715 57 K HN 0.219 nan 8.250 nan 0.000 0.439 58 E N 0.513 120.637 120.200 -0.127 0.000 2.150 58 E HA -0.016 4.323 4.350 -0.018 0.000 0.193 58 E C 2.178 178.752 176.600 -0.042 0.000 0.985 58 E CA 1.195 57.537 56.400 -0.096 0.000 0.814 58 E CB -0.257 29.352 29.700 -0.151 0.000 0.752 58 E HN 0.433 nan 8.360 nan 0.000 0.466 59 L N 0.879 122.062 121.223 -0.067 0.000 2.046 59 L HA -0.165 4.164 4.340 -0.018 0.000 0.208 59 L C 2.685 179.575 176.870 0.034 0.000 1.077 59 L CA 1.225 56.076 54.840 0.018 0.000 0.747 59 L CB -0.376 41.673 42.059 -0.016 0.000 0.896 59 L HN 0.080 nan 8.230 nan 0.000 0.432 60 K N 0.579 120.969 120.400 -0.016 0.000 2.032 60 K HA -0.227 4.082 4.320 -0.018 0.000 0.209 60 K C 1.897 178.488 176.600 -0.015 0.000 1.048 60 K CA 1.750 58.023 56.287 -0.023 0.000 0.927 60 K CB -0.013 32.465 32.500 -0.036 0.000 0.712 60 K HN 0.344 nan 8.250 nan 0.000 0.441 61 E N -0.396 119.807 120.200 0.004 0.000 2.106 61 E HA -0.183 4.156 4.350 -0.018 0.000 0.192 61 E C 1.883 178.519 176.600 0.061 0.000 0.984 61 E CA 0.966 57.378 56.400 0.020 0.000 0.806 61 E CB -0.183 29.530 29.700 0.021 0.000 0.750 61 E HN 0.299 nan 8.360 nan 0.000 0.458 62 F N 2.162 122.061 119.950 -0.085 0.000 2.146 62 F HA -0.122 4.393 4.527 -0.019 0.000 0.298 62 F C 2.388 178.090 175.800 -0.163 0.000 1.096 62 F CA 1.477 59.415 58.000 -0.103 0.000 1.275 62 F CB -0.206 38.728 39.000 -0.110 0.000 1.008 62 F HN -0.223 nan 8.300 nan 0.000 0.480 63 R N -0.017 120.331 120.500 -0.254 0.000 2.091 63 R HA -0.259 4.071 4.340 -0.018 0.000 0.238 63 R C 2.298 178.414 176.300 -0.307 0.000 1.136 63 R CA 1.968 57.855 56.100 -0.354 0.000 0.959 63 R CB -0.494 29.699 30.300 -0.177 0.000 0.856 63 R HN 0.332 nan 8.270 nan 0.000 0.437 64 Q N 0.735 120.429 119.800 -0.177 0.000 2.167 64 Q HA -0.131 4.198 4.340 -0.018 0.000 0.202 64 Q C 1.497 177.413 176.000 -0.140 0.000 0.970 64 Q CA 1.824 57.549 55.803 -0.129 0.000 0.855 64 Q CB 0.117 28.816 28.738 -0.065 0.000 0.911 64 Q HN 0.469 nan 8.270 nan 0.000 0.438 65 E N -0.352 119.758 120.200 -0.151 0.000 2.077 65 E HA -0.180 4.159 4.350 -0.018 0.000 0.193 65 E C 1.881 178.333 176.600 -0.246 0.000 0.989 65 E CA 1.353 57.700 56.400 -0.090 0.000 0.800 65 E CB -0.147 29.588 29.700 0.057 0.000 0.746 65 E HN 0.448 nan 8.360 nan 0.000 0.452 66 I N 0.755 120.943 120.570 -0.636 0.000 2.252 66 I HA -0.259 3.901 4.170 -0.018 0.000 0.245 66 I C 2.323 178.236 176.117 -0.340 0.000 1.102 66 I CA 0.937 61.714 61.300 -0.872 0.000 1.385 66 I CB -0.185 37.147 38.000 -1.113 0.000 1.064 66 I HN 0.092 nan 8.210 nan 0.000 0.414 67 I N 0.816 121.232 120.570 -0.257 0.000 2.208 67 I HA -0.311 3.849 4.170 -0.018 0.000 0.245 67 I C 1.703 177.781 176.117 -0.066 0.000 1.097 67 I CA 1.456 62.673 61.300 -0.138 0.000 1.363 67 I CB -0.425 37.503 38.000 -0.120 0.000 1.051 67 I HN 0.224 nan 8.210 nan 0.000 0.413 68 D N 0.957 121.327 120.400 -0.050 0.000 2.371 68 D HA -0.041 4.588 4.640 -0.018 0.000 0.221 68 D C 0.439 176.773 176.300 0.057 0.000 0.986 68 D CA 0.323 54.325 54.000 0.004 0.000 0.899 68 D CB -0.094 40.714 40.800 0.012 0.000 0.902 68 D HN 0.209 nan 8.370 nan 0.000 0.530 69 R N -0.401 120.156 120.500 0.095 0.000 3.336 69 R HA -0.146 4.183 4.340 -0.018 0.000 0.260 69 R C 0.146 176.580 176.300 0.224 0.000 1.032 69 R CA 0.145 56.369 56.100 0.207 0.000 0.693 69 R CB -2.379 28.000 30.300 0.133 0.000 1.134 69 R HN 0.189 nan 8.270 nan 0.000 0.433 70 V N -2.404 117.679 119.914 0.283 0.000 3.133 70 V HA 0.499 4.609 4.120 -0.018 0.000 0.305 70 V C -1.738 174.465 176.094 0.182 0.000 1.084 70 V CA -1.776 60.650 62.300 0.211 0.000 1.089 70 V CB 0.772 32.714 31.823 0.199 0.000 1.073 70 V HN -0.079 nan 8.190 nan 0.000 0.477 71 P HA 0.244 nan 4.420 nan 0.000 0.268 71 P C -0.734 176.540 177.300 -0.043 0.000 1.205 71 P CA -0.143 62.952 63.100 -0.008 0.000 0.771 71 P CB 0.259 31.959 31.700 0.000 0.000 0.858 72 L N 4.018 125.109 121.223 -0.220 0.000 2.361 72 L HA 0.185 4.515 4.340 -0.018 0.000 0.278 72 L C 1.370 178.157 176.870 -0.138 0.000 1.113 72 L CA 0.382 55.036 54.840 -0.311 0.000 0.849 72 L CB -0.215 41.381 42.059 -0.771 0.000 1.155 72 L HN 0.379 nan 8.230 nan 0.000 0.452 73 R N 4.107 124.615 120.500 0.015 0.000 2.500 73 R HA 0.632 4.961 4.340 -0.018 0.000 0.275 73 R C -2.515 173.768 176.300 -0.027 0.000 1.051 73 R CA -1.733 54.369 56.100 0.004 0.000 1.088 73 R CB -0.075 30.235 30.300 0.016 0.000 1.063 73 R HN 0.278 nan 8.270 nan 0.000 0.511 74 P HA 0.038 nan 4.420 nan 0.000 0.272 74 P C -0.954 176.293 177.300 -0.089 0.000 1.230 74 P CA -0.209 62.911 63.100 0.034 0.000 0.788 74 P CB 0.287 32.044 31.700 0.096 0.000 0.949 75 F N -0.104 119.931 119.950 0.141 0.000 2.443 75 F HA 0.185 4.701 4.527 -0.019 0.000 0.353 75 F C 1.737 177.573 175.800 0.059 0.000 1.101 75 F CA 0.051 58.088 58.000 0.061 0.000 1.226 75 F CB -0.106 38.908 39.000 0.023 0.000 1.140 75 F HN 0.214 nan 8.300 nan 0.000 0.557 76 T N -1.252 113.417 114.554 0.190 0.000 2.766 76 T HA 0.102 4.441 4.350 -0.018 0.000 0.295 76 T C 1.140 175.918 174.700 0.130 0.000 1.024 76 T CA -0.537 61.639 62.100 0.126 0.000 1.018 76 T CB 0.999 69.915 68.868 0.079 0.000 1.002 76 T HN 0.811 nan 8.240 nan 0.000 0.532 77 E N 0.362 120.620 120.200 0.096 0.000 2.085 77 E HA -0.220 4.119 4.350 -0.018 0.000 0.194 77 E C 1.959 178.600 176.600 0.068 0.000 0.994 77 E CA 1.511 57.961 56.400 0.083 0.000 0.801 77 E CB -0.087 29.652 29.700 0.065 0.000 0.743 77 E HN 0.823 nan 8.360 nan 0.000 0.453 78 E N 0.174 120.409 120.200 0.059 0.000 2.085 78 E HA -0.224 4.115 4.350 -0.018 0.000 0.194 78 E C 2.092 178.720 176.600 0.048 0.000 0.994 78 E CA 1.371 57.798 56.400 0.046 0.000 0.801 78 E CB -0.030 29.692 29.700 0.037 0.000 0.743 78 E HN 0.387 nan 8.360 nan 0.000 0.453 79 E N 0.438 120.678 120.200 0.068 0.000 2.072 79 E HA -0.149 4.190 4.350 -0.018 0.000 0.191 79 E C 2.166 178.783 176.600 0.028 0.000 0.985 79 E CA 0.669 57.109 56.400 0.066 0.000 0.801 79 E CB -0.055 29.734 29.700 0.149 0.000 0.750 79 E HN 0.242 nan 8.360 nan 0.000 0.452 80 I N 1.294 121.893 120.570 0.049 0.000 2.208 80 I HA -0.329 3.830 4.170 -0.018 0.000 0.245 80 I C 2.841 178.967 176.117 0.014 0.000 1.097 80 I CA 1.846 63.155 61.300 0.015 0.000 1.363 80 I CB -0.396 37.643 38.000 0.065 0.000 1.051 80 I HN 0.109 nan 8.210 nan 0.000 0.413 81 K N 1.011 121.429 120.400 0.031 0.000 2.007 81 K HA -0.041 4.269 4.320 -0.018 0.000 0.206 81 K C 1.786 178.399 176.600 0.023 0.000 1.047 81 K CA 1.547 57.852 56.287 0.030 0.000 0.937 81 K CB -1.155 31.365 32.500 0.035 0.000 0.718 81 K HN 0.334 nan 8.250 nan 0.000 0.438 82 I N 0.282 120.864 120.570 0.021 0.000 2.353 82 I HA -0.045 4.114 4.170 -0.018 0.000 0.248 82 I C 2.533 178.659 176.117 0.015 0.000 1.119 82 I CA 1.098 62.410 61.300 0.020 0.000 1.417 82 I CB 0.143 38.156 38.000 0.021 0.000 1.078 82 I HN 0.344 nan 8.210 nan 0.000 0.421 83 A N 0.039 122.857 122.820 -0.004 0.000 2.387 83 A HA 0.149 4.458 4.320 -0.018 0.000 0.234 83 A C 0.549 178.110 177.584 -0.038 0.000 1.253 83 A CA -0.215 51.809 52.037 -0.021 0.000 0.894 83 A CB -0.557 18.412 19.000 -0.051 0.000 0.963 83 A HN 0.521 nan 8.150 nan 0.000 0.508 84 N N -0.665 118.022 118.700 -0.021 0.000 2.705 84 N HA -0.133 4.596 4.740 -0.018 0.000 0.255 84 N C -0.502 174.980 175.510 -0.047 0.000 1.008 84 N CA 0.717 53.760 53.050 -0.011 0.000 0.742 84 N CB -1.433 37.065 38.487 0.017 0.000 0.906 84 N HN 0.232 nan 8.380 nan 0.000 0.541 85 V N 0.338 120.184 119.914 -0.114 0.000 2.555 85 V HA 0.228 4.337 4.120 -0.018 0.000 0.286 85 V C -1.409 174.657 176.094 -0.046 0.000 1.044 85 V CA -1.192 60.982 62.300 -0.211 0.000 1.026 85 V CB 0.795 32.305 31.823 -0.521 0.000 0.981 85 V HN 0.122 nan 8.190 nan 0.000 0.480 86 P HA 0.112 nan 4.420 nan 0.000 0.266 86 P C 0.847 178.228 177.300 0.135 0.000 1.195 86 P CA 0.014 63.164 63.100 0.083 0.000 0.768 86 P CB 0.482 32.180 31.700 -0.003 0.000 0.838 87 L N 1.457 122.789 121.223 0.182 0.000 2.465 87 L HA -0.136 4.193 4.340 -0.018 0.000 0.224 87 L C 2.220 179.183 176.870 0.155 0.000 1.145 87 L CA 1.103 56.081 54.840 0.232 0.000 0.834 87 L CB -0.745 41.494 42.059 0.300 0.000 0.944 87 L HN 0.463 nan 8.230 nan 0.000 0.451 88 S N 0.284 115.831 115.700 -0.254 0.000 2.370 88 S HA -0.222 4.237 4.470 -0.018 0.000 0.226 88 S C 1.815 176.342 174.600 -0.122 0.000 1.033 88 S CA 1.086 58.954 58.200 -0.554 0.000 1.011 88 S CB -0.822 61.616 63.200 -1.270 0.000 0.852 88 S HN 0.319 nan 8.310 nan 0.000 0.457 89 F N 2.964 122.986 119.950 0.120 0.000 2.095 89 F HA -0.053 4.463 4.527 -0.018 0.000 0.298 89 F C 2.613 178.668 175.800 0.425 0.000 1.104 89 F CA 1.387 59.637 58.000 0.417 0.000 1.232 89 F CB -0.875 38.449 39.000 0.540 0.000 0.987 89 F HN 0.204 nan 8.300 nan 0.000 0.475 90 N N -0.069 118.941 118.700 0.517 0.000 2.244 90 N HA -0.120 4.609 4.740 -0.018 0.000 0.183 90 N C 1.741 177.398 175.510 0.245 0.000 1.016 90 N CA 0.945 54.216 53.050 0.367 0.000 0.866 90 N CB -0.340 38.337 38.487 0.317 0.000 0.980 90 N HN 0.240 nan 8.380 nan 0.000 0.430 91 E N -0.008 120.325 120.200 0.222 0.000 2.072 91 E HA -0.170 4.170 4.350 -0.018 0.000 0.191 91 E C 1.751 178.431 176.600 0.134 0.000 0.985 91 E CA 0.607 57.103 56.400 0.160 0.000 0.801 91 E CB -0.598 29.208 29.700 0.177 0.000 0.750 91 E HN 0.481 nan 8.360 nan 0.000 0.452 92 Y N 1.613 121.926 120.300 0.022 0.000 2.081 92 Y HA -0.217 4.323 4.550 -0.017 0.000 0.280 92 Y C 2.260 178.111 175.900 -0.081 0.000 1.163 92 Y CA 1.620 59.666 58.100 -0.089 0.000 1.135 92 Y CB -0.394 37.860 38.460 -0.344 0.000 0.970 92 Y HN -0.058 nan 8.280 nan 0.000 0.498 93 L N -0.028 121.280 121.223 0.142 0.000 2.141 93 L HA -0.223 4.106 4.340 -0.018 0.000 0.209 93 L C 2.365 179.234 176.870 -0.003 0.000 1.094 93 L CA 1.480 56.349 54.840 0.048 0.000 0.763 93 L CB -0.482 41.641 42.059 0.106 0.000 0.908 93 L HN 0.184 nan 8.230 nan 0.000 0.437 94 K N 0.269 120.679 120.400 0.017 0.000 2.148 94 K HA -0.150 4.159 4.320 -0.018 0.000 0.204 94 K C 1.844 178.389 176.600 -0.091 0.000 1.050 94 K CA 1.121 57.398 56.287 -0.017 0.000 0.942 94 K CB 0.011 32.519 32.500 0.012 0.000 0.724 94 K HN 0.285 nan 8.250 nan 0.000 0.446 95 K N -0.034 120.278 120.400 -0.148 0.000 2.426 95 K HA -0.004 4.305 4.320 -0.018 0.000 0.193 95 K C -0.164 176.074 176.600 -0.603 0.000 1.028 95 K CA 0.523 56.614 56.287 -0.327 0.000 1.047 95 K CB 0.249 32.533 32.500 -0.360 0.000 0.821 95 K HN 0.187 nan 8.250 nan 0.000 0.513 96 H N 0.356 119.204 119.070 -0.369 0.000 2.379 96 H HA 0.176 4.721 4.556 -0.017 0.000 0.229 96 H C -2.626 172.574 175.328 -0.214 0.000 1.423 96 H CA -2.178 53.662 56.048 -0.346 0.000 1.375 96 H CB 0.289 29.728 29.762 -0.538 0.000 1.592 96 H HN 0.007 nan 8.280 nan 0.000 0.507 97 P HA 0.113 nan 4.420 nan 0.000 0.268 97 P C 0.901 178.171 177.300 -0.050 0.000 1.204 97 P CA 0.954 64.015 63.100 -0.064 0.000 0.768 97 P CB 0.621 32.281 31.700 -0.067 0.000 0.842 98 E N -0.064 120.111 120.200 -0.042 0.000 2.805 98 E HA -0.193 4.146 4.350 -0.018 0.000 0.266 98 E C 0.419 176.992 176.600 -0.044 0.000 1.092 98 E CA 1.152 57.529 56.400 -0.037 0.000 0.781 98 E CB -2.693 26.992 29.700 -0.025 0.000 1.379 98 E HN 0.537 nan 8.360 nan 0.000 0.433 99 V N -1.504 118.376 119.914 -0.057 0.000 2.788 99 V HA 0.532 4.641 4.120 -0.018 0.000 0.307 99 V C 0.341 176.368 176.094 -0.111 0.000 1.069 99 V CA 0.018 62.278 62.300 -0.066 0.000 1.173 99 V CB 0.987 32.767 31.823 -0.071 0.000 0.925 99 V HN 1.172 nan 8.190 nan 0.000 0.492 100 N N 1.139 119.789 118.700 -0.084 0.000 2.509 100 N HA 0.459 5.188 4.740 -0.018 0.000 0.280 100 N C -0.222 175.265 175.510 -0.040 0.000 1.306 100 N CA -1.040 51.958 53.050 -0.086 0.000 0.782 100 N CB 0.915 39.414 38.487 0.021 0.000 1.493 100 N HN 0.557 nan 8.380 nan 0.000 0.498 101 W N -0.455 120.882 121.300 0.062 0.000 2.364 101 W HA 0.096 4.746 4.660 -0.017 0.000 0.281 101 W C 2.091 178.655 176.519 0.075 0.000 1.219 101 W CA 1.036 58.439 57.345 0.098 0.000 1.220 101 W CB -0.182 29.329 29.460 0.085 0.000 1.127 101 W HN 0.838 nan 8.180 nan 0.000 0.556 102 G N -0.400 108.545 108.800 0.242 0.000 2.572 102 G HA2 0.205 4.154 3.960 -0.018 0.000 0.216 102 G HA3 0.205 4.154 3.960 -0.018 0.000 0.216 102 G C 0.402 175.357 174.900 0.091 0.000 1.133 102 G CA 0.570 45.752 45.100 0.136 0.000 0.791 102 G HN 0.199 nan 8.290 nan 0.000 0.538 103 A N -0.352 122.518 122.820 0.084 0.000 3.005 103 A HA 0.603 4.913 4.320 -0.018 0.000 0.308 103 A C -1.236 176.382 177.584 0.057 0.000 1.173 103 A CA -0.264 51.809 52.037 0.061 0.000 0.796 103 A CB 0.846 19.869 19.000 0.039 0.000 1.325 103 A HN 0.771 nan 8.150 nan 0.000 0.467 104 V N 0.862 120.830 119.914 0.090 0.000 3.147 104 V HA 0.485 4.594 4.120 -0.018 0.000 0.306 104 V C -0.627 175.567 176.094 0.167 0.000 1.209 104 V CA -0.780 61.574 62.300 0.090 0.000 1.023 104 V CB 2.081 33.923 31.823 0.032 0.000 1.059 104 V HN 0.798 nan 8.190 nan 0.000 0.435 105 E N 3.309 123.613 120.200 0.173 0.000 2.465 105 E HA -0.072 4.268 4.350 -0.018 0.000 0.260 105 E C -0.112 176.708 176.600 0.368 0.000 0.980 105 E CA 0.515 57.056 56.400 0.236 0.000 0.927 105 E CB 0.612 30.427 29.700 0.192 0.000 0.934 105 E HN 0.737 nan 8.360 nan 0.000 0.459 106 W N 5.100 126.516 121.300 0.192 0.000 2.355 106 W HA -0.193 4.455 4.660 -0.020 0.000 0.309 106 W C 1.523 178.201 176.519 0.265 0.000 1.206 106 W CA 0.905 58.402 57.345 0.253 0.000 1.284 106 W CB -0.563 29.003 29.460 0.177 0.000 1.145 106 W HN 0.624 nan 8.180 nan 0.000 0.502 107 L N 0.629 121.977 121.223 0.209 0.000 1.970 107 L HA -0.151 4.178 4.340 -0.018 0.000 0.212 107 L C 2.600 179.508 176.870 0.063 0.000 1.071 107 L CA 2.582 57.428 54.840 0.010 0.000 0.751 107 L CB -1.806 40.221 42.059 -0.054 0.000 0.889 107 L HN 0.037 nan 8.230 nan 0.000 0.432 108 F N 0.326 120.217 119.950 -0.098 0.000 2.095 108 F HA -0.286 4.231 4.527 -0.017 0.000 0.298 108 F C 2.723 178.481 175.800 -0.070 0.000 1.104 108 F CA 2.153 59.990 58.000 -0.272 0.000 1.232 108 F CB -0.699 37.821 39.000 -0.799 0.000 0.987 108 F HN 0.354 nan 8.300 nan 0.000 0.475 109 S N -0.783 114.974 115.700 0.095 0.000 2.383 109 S HA -0.239 4.220 4.470 -0.018 0.000 0.227 109 S C 1.977 176.599 174.600 0.037 0.000 1.026 109 S CA 1.200 59.418 58.200 0.030 0.000 0.981 109 S CB -0.809 62.529 63.200 0.230 0.000 0.818 109 S HN 0.661 nan 8.310 nan 0.000 0.472 110 E N 0.873 121.174 120.200 0.169 0.000 2.072 110 E HA -0.089 4.251 4.350 -0.018 0.000 0.191 110 E C 1.873 178.488 176.600 0.025 0.000 0.985 110 E CA 1.248 57.660 56.400 0.021 0.000 0.801 110 E CB -0.157 29.793 29.700 0.416 0.000 0.750 110 E HN 0.431 nan 8.360 nan 0.000 0.452 111 V N 0.417 120.358 119.914 0.045 0.000 2.358 111 V HA -0.241 3.868 4.120 -0.018 0.000 0.246 111 V C 2.047 178.231 176.094 0.150 0.000 1.047 111 V CA 1.942 64.334 62.300 0.153 0.000 1.035 111 V CB -0.677 31.239 31.823 0.155 0.000 0.658 111 V HN 0.430 nan 8.190 nan 0.000 0.452 112 Y N 0.497 120.676 120.300 -0.201 0.000 2.224 112 Y HA -0.245 4.295 4.550 -0.018 0.000 0.289 112 Y C 2.277 178.139 175.900 -0.063 0.000 1.146 112 Y CA 1.800 59.738 58.100 -0.269 0.000 1.182 112 Y CB -0.096 38.015 38.460 -0.581 0.000 0.983 112 Y HN 0.209 nan 8.280 nan 0.000 0.524 113 L N -0.808 120.465 121.223 0.083 0.000 1.989 113 L HA -0.301 4.028 4.340 -0.018 0.000 0.211 113 L C 1.975 178.703 176.870 -0.235 0.000 1.071 113 L CA 1.901 56.737 54.840 -0.006 0.000 0.749 113 L CB -0.596 41.165 42.059 -0.497 0.000 0.890 113 L HN 0.260 nan 8.230 nan 0.000 0.431 114 Y N -0.648 119.626 120.300 -0.044 0.000 2.352 114 Y HA -0.203 4.335 4.550 -0.019 0.000 0.292 114 Y C 2.705 178.595 175.900 -0.016 0.000 1.136 114 Y CA 1.228 59.343 58.100 0.023 0.000 1.227 114 Y CB -0.340 38.141 38.460 0.034 0.000 0.991 114 Y HN 0.195 nan 8.280 nan 0.000 0.545 115 R N 0.798 121.279 120.500 -0.032 0.000 2.075 115 R HA -0.060 4.269 4.340 -0.018 0.000 0.232 115 R C 2.148 178.311 176.300 -0.230 0.000 1.126 115 R CA 1.266 57.227 56.100 -0.233 0.000 0.963 115 R CB -0.214 29.688 30.300 -0.662 0.000 0.858 115 R HN 0.022 nan 8.270 nan 0.000 0.435 116 R N -0.110 120.183 120.500 -0.345 0.000 2.081 116 R HA -0.061 4.268 4.340 -0.018 0.000 0.235 116 R C 2.205 178.265 176.300 -0.399 0.000 1.131 116 R CA 1.492 57.309 56.100 -0.471 0.000 0.960 116 R CB -0.931 28.775 30.300 -0.991 0.000 0.856 116 R HN 0.184 nan 8.270 nan 0.000 0.436 117 V N 1.800 121.543 119.914 -0.285 0.000 2.287 117 V HA -0.266 3.844 4.120 -0.018 0.000 0.248 117 V C 2.132 178.298 176.094 0.120 0.000 1.053 117 V CA 2.104 64.371 62.300 -0.055 0.000 1.027 117 V CB -0.675 31.211 31.823 0.105 0.000 0.646 117 V HN 0.360 nan 8.190 nan 0.000 0.447 118 N N -0.014 118.741 118.700 0.093 0.000 2.244 118 N HA -0.132 4.598 4.740 -0.018 0.000 0.183 118 N C 1.557 177.127 175.510 0.100 0.000 1.016 118 N CA 1.214 54.346 53.050 0.136 0.000 0.866 118 N CB -0.149 38.383 38.487 0.075 0.000 0.980 118 N HN 0.250 nan 8.380 nan 0.000 0.430 119 V N 0.888 120.797 119.914 -0.007 0.000 2.392 119 V HA -0.225 3.885 4.120 -0.018 0.000 0.249 119 V C 2.241 178.323 176.094 -0.020 0.000 1.059 119 V CA 1.363 63.649 62.300 -0.023 0.000 1.051 119 V CB -0.575 31.235 31.823 -0.021 0.000 0.658 119 V HN 0.365 nan 8.190 nan 0.000 0.455 120 L N -1.461 119.723 121.223 -0.065 0.000 2.042 120 L HA -0.179 4.150 4.340 -0.018 0.000 0.210 120 L C 2.407 179.149 176.870 -0.213 0.000 1.076 120 L CA 1.784 56.514 54.840 -0.183 0.000 0.749 120 L CB -0.655 41.221 42.059 -0.306 0.000 0.893 120 L HN 0.242 nan 8.230 nan 0.000 0.432 121 F N -0.125 119.792 119.950 -0.056 0.000 2.146 121 F HA -0.188 4.329 4.527 -0.017 0.000 0.298 121 F C 2.801 178.635 175.800 0.058 0.000 1.096 121 F CA 1.202 59.213 58.000 0.019 0.000 1.275 121 F CB -0.417 38.628 39.000 0.074 0.000 1.008 121 F HN 0.051 nan 8.300 nan 0.000 0.480 122 Q N -0.150 119.767 119.800 0.194 0.000 2.224 122 Q HA -0.141 4.188 4.340 -0.018 0.000 0.203 122 Q C 2.226 178.272 176.000 0.077 0.000 0.970 122 Q CA 0.781 56.659 55.803 0.125 0.000 0.865 122 Q CB -0.216 28.568 28.738 0.077 0.000 0.922 122 Q HN 0.406 nan 8.270 nan 0.000 0.445 123 R N 0.341 120.864 120.500 0.038 0.000 2.189 123 R HA -0.023 4.307 4.340 -0.018 0.000 0.218 123 R C 0.234 176.550 176.300 0.026 0.000 1.074 123 R CA 0.634 56.742 56.100 0.014 0.000 0.991 123 R CB 0.296 30.581 30.300 -0.025 0.000 0.883 123 R HN 0.237 nan 8.270 nan 0.000 0.457 124 Q N 0.440 120.270 119.800 0.049 0.000 2.398 124 Q HA 0.066 4.395 4.340 -0.018 0.000 0.251 124 Q C 1.226 177.323 176.000 0.162 0.000 0.999 124 Q CA -0.119 55.740 55.803 0.093 0.000 0.874 124 Q CB 1.423 30.207 28.738 0.076 0.000 1.215 124 Q HN 0.290 nan 8.270 nan 0.000 0.470 125 C N 1.202 120.569 119.300 0.112 0.000 2.411 125 C HA -0.069 4.381 4.460 -0.018 0.000 0.279 125 C C 1.405 176.440 174.990 0.075 0.000 1.288 125 C CA 0.389 59.458 59.018 0.086 0.000 1.764 125 C CB -0.053 27.719 27.740 0.052 0.000 1.974 125 C HN 0.631 nan 8.230 nan 0.000 0.498 126 E N -0.641 119.605 120.200 0.075 0.000 2.481 126 E HA -0.007 4.332 4.350 -0.018 0.000 0.195 126 E C 0.808 177.235 176.600 -0.289 0.000 1.047 126 E CA 0.731 57.068 56.400 -0.105 0.000 0.867 126 E CB -0.203 29.400 29.700 -0.162 0.000 0.858 126 E HN 1.004 nan 8.360 nan 0.000 0.513 127 W N -0.584 120.743 121.300 0.045 0.000 2.534 127 W HA 0.397 5.044 4.660 -0.021 0.000 0.339 127 W C 1.780 178.439 176.519 0.232 0.000 0.961 127 W CA -0.032 57.390 57.345 0.128 0.000 1.545 127 W CB 0.130 29.643 29.460 0.088 0.000 1.104 127 W HN -0.018 nan 8.180 nan 0.000 0.538 128 A N 0.535 123.536 122.820 0.302 0.000 2.019 128 A HA -0.128 4.181 4.320 -0.018 0.000 0.219 128 A C 1.878 179.583 177.584 0.202 0.000 1.164 128 A CA 1.410 53.590 52.037 0.239 0.000 0.644 128 A CB -0.078 19.007 19.000 0.142 0.000 0.805 128 A HN -0.023 nan 8.150 nan 0.000 0.449 129 K N -1.494 119.011 120.400 0.175 0.000 2.387 129 K HA 0.239 4.549 4.320 -0.018 0.000 0.203 129 K C -0.432 176.229 176.600 0.102 0.000 1.030 129 K CA -0.478 55.872 56.287 0.105 0.000 1.099 129 K CB -0.130 32.406 32.500 0.059 0.000 0.863 129 K HN 0.427 nan 8.250 nan 0.000 0.529 130 F N 2.749 122.722 119.950 0.037 0.000 2.484 130 F HA 0.054 4.571 4.527 -0.018 0.000 0.360 130 F C 0.295 175.976 175.800 -0.198 0.000 1.101 130 F CA -0.784 57.203 58.000 -0.021 0.000 1.251 130 F CB 0.617 39.737 39.000 0.201 0.000 1.132 130 F HN -0.094 nan 8.300 nan 0.000 0.570 131 D N 6.174 126.023 120.400 -0.918 0.000 2.443 131 D HA 0.086 4.715 4.640 -0.018 0.000 0.221 131 D C 0.769 176.437 176.300 -1.052 0.000 1.097 131 D CA -0.288 53.254 54.000 -0.763 0.000 0.865 131 D CB 0.565 41.114 40.800 -0.418 0.000 1.034 131 D HN 0.573 nan 8.370 nan 0.000 0.511 132 I N 3.406 123.389 120.570 -0.978 0.000 2.850 132 I HA -0.049 4.111 4.170 -0.018 0.000 0.266 132 I C 0.650 176.428 176.117 -0.564 0.000 1.257 132 I CA 1.010 61.902 61.300 -0.680 0.000 1.465 132 I CB -0.272 37.307 38.000 -0.702 0.000 1.091 132 I HN 0.291 nan 8.210 nan 0.000 0.467 133 F N -1.062 118.790 119.950 -0.164 0.000 2.695 133 F HA 0.236 4.749 4.527 -0.022 0.000 0.303 133 F C 2.002 177.763 175.800 -0.065 0.000 1.091 133 F CA 0.018 57.983 58.000 -0.057 0.000 1.300 133 F CB -1.264 37.719 39.000 -0.029 0.000 1.071 133 F HN 0.080 nan 8.300 nan 0.000 0.578 134 N N 1.170 119.837 118.700 -0.056 0.000 2.120 134 N HA -0.197 4.532 4.740 -0.018 0.000 0.188 134 N C 2.155 177.691 175.510 0.043 0.000 1.024 134 N CA 1.235 54.257 53.050 -0.047 0.000 0.852 134 N CB -0.052 38.320 38.487 -0.192 0.000 1.003 134 N HN 0.157 nan 8.380 nan 0.000 0.424 135 R N -0.286 120.252 120.500 0.065 0.000 2.083 135 R HA -0.144 4.185 4.340 -0.018 0.000 0.237 135 R C 1.991 178.381 176.300 0.151 0.000 1.137 135 R CA 1.394 57.573 56.100 0.132 0.000 0.951 135 R CB -0.448 29.953 30.300 0.168 0.000 0.851 135 R HN 0.316 nan 8.270 nan 0.000 0.434 136 L N 1.393 122.714 121.223 0.163 0.000 2.027 136 L HA -0.116 4.213 4.340 -0.018 0.000 0.206 136 L C 1.888 178.863 176.870 0.173 0.000 1.074 136 L CA 1.839 56.782 54.840 0.171 0.000 0.745 136 L CB -0.375 41.801 42.059 0.195 0.000 0.898 136 L HN 0.063 nan 8.230 nan 0.000 0.433 137 K N -0.922 119.577 120.400 0.165 0.000 2.020 137 K HA -0.228 4.082 4.320 -0.018 0.000 0.212 137 K C 2.143 178.880 176.600 0.228 0.000 1.050 137 K CA 1.831 58.215 56.287 0.161 0.000 0.929 137 K CB -0.263 32.304 32.500 0.111 0.000 0.714 137 K HN 0.404 nan 8.250 nan 0.000 0.443 138 Q N 0.191 120.126 119.800 0.226 0.000 2.079 138 Q HA -0.120 4.209 4.340 -0.018 0.000 0.200 138 Q C 2.325 178.545 176.000 0.367 0.000 0.974 138 Q CA 1.300 57.311 55.803 0.348 0.000 0.840 138 Q CB -0.299 28.602 28.738 0.273 0.000 0.898 138 Q HN 0.233 nan 8.270 nan 0.000 0.430 139 S N -0.196 115.641 115.700 0.227 0.000 2.382 139 S HA -0.118 4.341 4.470 -0.018 0.000 0.228 139 S C 1.902 176.590 174.600 0.146 0.000 1.027 139 S CA 1.680 59.963 58.200 0.139 0.000 0.991 139 S CB -0.048 63.220 63.200 0.114 0.000 0.823 139 S HN 0.408 nan 8.310 nan 0.000 0.469 140 T N 1.412 116.090 114.554 0.206 0.000 2.777 140 T HA -0.005 4.334 4.350 -0.018 0.000 0.266 140 T C 1.345 176.240 174.700 0.324 0.000 1.040 140 T CA 1.199 63.430 62.100 0.220 0.000 1.141 140 T CB -0.474 68.521 68.868 0.212 0.000 0.868 140 T HN 0.469 nan 8.240 nan 0.000 0.444 141 F N 2.081 122.170 119.950 0.231 0.000 2.146 141 F HA 0.019 4.543 4.527 -0.005 0.000 0.298 141 F C 2.355 178.356 175.800 0.336 0.000 1.096 141 F CA 0.960 59.166 58.000 0.343 0.000 1.275 141 F CB -0.549 38.694 39.000 0.406 0.000 1.008 141 F HN 0.183 nan 8.300 nan 0.000 0.480 142 E N -0.279 119.944 120.200 0.039 0.000 2.130 142 E HA -0.250 4.089 4.350 -0.018 0.000 0.196 142 E C 2.082 178.600 176.600 -0.137 0.000 0.998 142 E CA 1.600 57.658 56.400 -0.571 0.000 0.806 142 E CB -0.245 28.968 29.700 -0.812 0.000 0.738 142 E HN 0.433 nan 8.360 nan 0.000 0.459 143 S N -0.367 115.337 115.700 0.007 0.000 2.607 143 S HA -0.028 4.431 4.470 -0.018 0.000 0.224 143 S C 1.529 176.184 174.600 0.091 0.000 0.969 143 S CA 0.646 58.873 58.200 0.045 0.000 0.927 143 S CB 0.133 63.360 63.200 0.045 0.000 0.772 143 S HN 0.211 nan 8.310 nan 0.000 0.533 144 S N 0.061 115.843 115.700 0.135 0.000 2.582 144 S HA 0.256 4.716 4.470 -0.018 0.000 0.234 144 S C 0.950 175.590 174.600 0.067 0.000 0.961 144 S CA -0.617 57.627 58.200 0.074 0.000 0.953 144 S CB -0.847 62.427 63.200 0.123 0.000 0.800 144 S HN 0.365 nan 8.310 nan 0.000 0.471 145 F N 2.732 122.646 119.950 -0.061 0.000 2.063 145 F HA -0.217 4.287 4.527 -0.038 0.000 0.298 145 F C 1.870 177.553 175.800 -0.195 0.000 1.105 145 F CA 1.560 59.433 58.000 -0.211 0.000 1.215 145 F CB -1.048 37.939 39.000 -0.021 0.000 0.972 145 F HN 0.396 nan 8.300 nan 0.000 0.483 146 Y N 0.491 120.629 120.300 -0.271 0.000 2.145 146 Y HA -0.075 4.455 4.550 -0.033 0.000 0.286 146 Y C 2.643 178.393 175.900 -0.250 0.000 1.145 146 Y CA 2.061 59.945 58.100 -0.361 0.000 1.148 146 Y CB -1.042 37.297 38.460 -0.202 0.000 0.981 146 Y HN 0.091 nan 8.280 nan 0.000 0.507 147 G N -1.102 107.741 108.800 0.071 0.000 2.422 147 G HA2 -0.211 3.738 3.960 -0.018 0.000 0.218 147 G HA3 -0.211 3.738 3.960 -0.018 0.000 0.218 147 G C 1.720 176.770 174.900 0.251 0.000 1.146 147 G CA 1.195 46.373 45.100 0.130 0.000 0.769 147 G HN 0.355 nan 8.290 nan 0.000 0.547 148 V N 0.451 120.422 119.914 0.095 0.000 2.295 148 V HA -0.165 3.944 4.120 -0.018 0.000 0.246 148 V C 3.005 179.011 176.094 -0.147 0.000 1.049 148 V CA 1.470 63.721 62.300 -0.082 0.000 1.024 148 V CB -0.340 31.072 31.823 -0.685 0.000 0.648 148 V HN 0.247 nan 8.190 nan 0.000 0.447 149 V N -0.309 119.392 119.914 -0.354 0.000 2.295 149 V HA -0.198 3.912 4.120 -0.018 0.000 0.246 149 V C 2.621 178.589 176.094 -0.210 0.000 1.049 149 V CA 1.786 63.875 62.300 -0.352 0.000 1.024 149 V CB -0.613 30.832 31.823 -0.629 0.000 0.648 149 V HN 0.543 nan 8.190 nan 0.000 0.447 150 E N 0.052 120.126 120.200 -0.209 0.000 2.085 150 E HA -0.202 4.138 4.350 -0.018 0.000 0.194 150 E C 2.197 178.802 176.600 0.008 0.000 0.994 150 E CA 1.280 57.620 56.400 -0.099 0.000 0.801 150 E CB -0.335 29.349 29.700 -0.027 0.000 0.743 150 E HN 0.510 nan 8.360 nan 0.000 0.453 151 L N 0.172 121.445 121.223 0.083 0.000 2.156 151 L HA -0.093 4.236 4.340 -0.018 0.000 0.208 151 L C 2.478 179.370 176.870 0.036 0.000 1.095 151 L CA 0.840 55.729 54.840 0.081 0.000 0.770 151 L CB -0.398 41.714 42.059 0.088 0.000 0.914 151 L HN 0.057 nan 8.230 nan 0.000 0.439 152 A N 0.237 123.084 122.820 0.044 0.000 1.898 152 A HA -0.161 4.149 4.320 -0.018 0.000 0.216 152 A C 2.219 179.870 177.584 0.111 0.000 1.181 152 A CA 1.262 53.333 52.037 0.057 0.000 0.620 152 A CB -0.638 18.407 19.000 0.074 0.000 0.819 152 A HN 0.332 nan 8.150 nan 0.000 0.442 153 L N -0.937 120.315 121.223 0.048 0.000 2.042 153 L HA -0.216 4.114 4.340 -0.018 0.000 0.210 153 L C 2.822 179.738 176.870 0.077 0.000 1.076 153 L CA 1.877 56.741 54.840 0.041 0.000 0.749 153 L CB -0.504 41.543 42.059 -0.020 0.000 0.893 153 L HN 0.490 nan 8.230 nan 0.000 0.432 154 R N -0.656 119.898 120.500 0.090 0.000 2.073 154 R HA -0.255 4.074 4.340 -0.018 0.000 0.234 154 R C 2.500 178.924 176.300 0.207 0.000 1.134 154 R CA 1.898 58.072 56.100 0.124 0.000 0.952 154 R CB -0.514 29.855 30.300 0.114 0.000 0.850 154 R HN 0.253 nan 8.270 nan 0.000 0.433 155 Y N 1.584 121.958 120.300 0.124 0.000 2.128 155 Y HA -0.248 4.292 4.550 -0.017 0.000 0.284 155 Y C 2.283 178.279 175.900 0.161 0.000 1.154 155 Y CA 2.283 60.489 58.100 0.176 0.000 1.149 155 Y CB -0.346 38.226 38.460 0.187 0.000 0.976 155 Y HN 0.247 nan 8.280 nan 0.000 0.505 156 E N -0.329 119.967 120.200 0.160 0.000 2.077 156 E HA -0.243 4.096 4.350 -0.018 0.000 0.193 156 E C 1.865 178.461 176.600 -0.007 0.000 0.989 156 E CA 1.449 57.878 56.400 0.048 0.000 0.800 156 E CB -0.163 29.602 29.700 0.108 0.000 0.746 156 E HN 0.491 nan 8.360 nan 0.000 0.452 157 N N 0.533 119.251 118.700 0.030 0.000 2.120 157 N HA -0.155 4.574 4.740 -0.018 0.000 0.188 157 N C 1.918 177.437 175.510 0.015 0.000 1.024 157 N CA 1.023 54.087 53.050 0.024 0.000 0.852 157 N CB -0.249 38.260 38.487 0.037 0.000 1.003 157 N HN 0.266 nan 8.380 nan 0.000 0.424 158 L N 0.095 121.333 121.223 0.024 0.000 2.313 158 L HA -0.017 4.313 4.340 -0.018 0.000 0.214 158 L C 2.018 178.881 176.870 -0.012 0.000 1.119 158 L CA -0.004 54.867 54.840 0.052 0.000 0.809 158 L CB -0.223 41.931 42.059 0.157 0.000 0.933 158 L HN 0.086 nan 8.230 nan 0.000 0.449 159 L N 1.256 122.398 121.223 -0.136 0.000 1.997 159 L HA -0.176 4.153 4.340 -0.018 0.000 0.216 159 L C -0.333 176.501 176.870 -0.060 0.000 1.074 159 L CA 2.474 57.201 54.840 -0.188 0.000 0.763 159 L CB -1.649 40.247 42.059 -0.271 0.000 0.890 159 L HN 0.110 nan 8.230 nan 0.000 0.434 160 P HA -0.161 nan 4.420 nan 0.000 0.217 160 P C 1.468 178.777 177.300 0.016 0.000 1.150 160 P CA 1.320 64.418 63.100 -0.004 0.000 0.832 160 P CB 0.041 31.742 31.700 0.001 0.000 0.787 161 Q N -0.950 118.868 119.800 0.030 0.000 2.123 161 Q HA -0.014 4.315 4.340 -0.018 0.000 0.199 161 Q C 2.158 178.200 176.000 0.070 0.000 0.966 161 Q CA 1.023 56.858 55.803 0.054 0.000 0.845 161 Q CB -0.857 27.924 28.738 0.071 0.000 0.907 161 Q HN 0.224 nan 8.270 nan 0.000 0.439 162 L N 0.098 121.367 121.223 0.077 0.000 2.046 162 L HA -0.196 4.133 4.340 -0.018 0.000 0.208 162 L C 2.378 179.273 176.870 0.042 0.000 1.077 162 L CA 1.283 56.173 54.840 0.084 0.000 0.747 162 L CB -0.424 41.690 42.059 0.092 0.000 0.896 162 L HN 0.197 nan 8.230 nan 0.000 0.432 163 R N 0.488 121.005 120.500 0.028 0.000 2.083 163 R HA -0.127 4.203 4.340 -0.018 0.000 0.237 163 R C 1.437 177.750 176.300 0.022 0.000 1.137 163 R CA 1.330 57.443 56.100 0.021 0.000 0.951 163 R CB -0.796 29.514 30.300 0.017 0.000 0.851 163 R HN 0.491 nan 8.270 nan 0.000 0.434 167 Q N 0.962 120.763 119.800 0.001 0.000 2.297 167 Q HA 0.029 4.358 4.340 -0.018 0.000 0.204 167 Q C 0.158 176.158 176.000 0.000 0.000 0.962 167 Q CA 0.679 56.482 55.803 0.001 0.000 0.879 167 Q CB -0.000 28.742 28.738 0.006 0.000 0.947 167 Q HN 0.227 nan 8.270 nan 0.000 0.462 175 D N 2.201 122.678 120.400 0.130 0.000 2.234 175 D HA -0.032 4.598 4.640 -0.018 0.000 0.205 175 D C 1.981 178.296 176.300 0.025 0.000 0.962 175 D CA 1.106 55.143 54.000 0.061 0.000 0.855 175 D CB 0.015 40.837 40.800 0.038 0.000 0.951 175 D HN 0.368 nan 8.370 nan 0.000 0.500 176 I N -0.261 120.349 120.570 0.067 0.000 2.406 176 I HA 0.008 4.168 4.170 -0.018 0.000 0.249 176 I C 2.367 178.553 176.117 0.116 0.000 1.122 176 I CA 0.359 61.700 61.300 0.068 0.000 1.431 176 I CB -0.011 38.036 38.000 0.079 0.000 1.087 176 I HN 0.202 nan 8.210 nan 0.000 0.424 177 L N 0.993 122.333 121.223 0.195 0.000 2.079 177 L HA -0.221 4.109 4.340 -0.018 0.000 0.210 177 L C 2.426 179.446 176.870 0.250 0.000 1.081 177 L CA 1.890 56.939 54.840 0.348 0.000 0.752 177 L CB -0.672 41.650 42.059 0.439 0.000 0.896 177 L HN 0.162 nan 8.230 nan 0.000 0.433 178 K N -1.234 119.076 120.400 -0.150 0.000 2.097 178 K HA -0.136 4.174 4.320 -0.018 0.000 0.206 178 K C 1.875 178.303 176.600 -0.288 0.000 1.049 178 K CA 1.637 57.450 56.287 -0.790 0.000 0.933 178 K CB -0.050 31.819 32.500 -1.052 0.000 0.717 178 K HN 0.298 nan 8.250 nan 0.000 0.442 179 V N 1.631 121.467 119.914 -0.130 0.000 2.343 179 V HA -0.247 3.862 4.120 -0.018 0.000 0.247 179 V C 2.251 178.310 176.094 -0.058 0.000 1.051 179 V CA 1.543 63.794 62.300 -0.083 0.000 1.036 179 V CB -0.345 31.444 31.823 -0.056 0.000 0.654 179 V HN 0.324 nan 8.190 nan 0.000 0.451 180 L N -1.380 119.853 121.223 0.015 0.000 2.093 180 L HA -0.153 4.176 4.340 -0.018 0.000 0.208 180 L C 2.376 179.156 176.870 -0.149 0.000 1.085 180 L CA 1.600 56.390 54.840 -0.084 0.000 0.755 180 L CB -0.611 41.513 42.059 0.107 0.000 0.904 180 L HN 0.333 nan 8.230 nan 0.000 0.435 181 F N 1.273 121.241 119.950 0.030 0.000 2.095 181 F HA -0.272 4.246 4.527 -0.016 0.000 0.298 181 F C 2.494 178.322 175.800 0.047 0.000 1.104 181 F CA 1.733 59.856 58.000 0.205 0.000 1.232 181 F CB -0.138 39.080 39.000 0.363 0.000 0.987 181 F HN -0.115 nan 8.300 nan 0.000 0.475 182 K N -0.056 120.363 120.400 0.032 0.000 2.063 182 K HA -0.186 4.123 4.320 -0.018 0.000 0.208 182 K C 2.053 178.564 176.600 -0.148 0.000 1.048 182 K CA 1.693 57.937 56.287 -0.073 0.000 0.928 182 K CB -0.361 32.111 32.500 -0.046 0.000 0.713 182 K HN 0.363 nan 8.250 nan 0.000 0.442 183 E N 0.303 120.373 120.200 -0.216 0.000 2.038 183 E HA -0.178 4.161 4.350 -0.018 0.000 0.195 183 E C 2.051 178.444 176.600 -0.344 0.000 1.000 183 E CA 1.412 57.621 56.400 -0.319 0.000 0.803 183 E CB -0.227 29.165 29.700 -0.514 0.000 0.750 183 E HN 0.247 nan 8.360 nan 0.000 0.448 184 F N 0.774 120.558 119.950 -0.277 0.000 2.234 184 F HA -0.130 4.385 4.527 -0.020 0.000 0.299 184 F C 2.355 178.052 175.800 -0.173 0.000 1.087 184 F CA 0.506 58.366 58.000 -0.234 0.000 1.340 184 F CB -0.263 38.533 39.000 -0.340 0.000 1.031 184 F HN 0.015 nan 8.300 nan 0.000 0.500 185 I N 0.297 120.793 120.570 -0.124 0.000 2.179 185 I HA -0.249 3.910 4.170 -0.018 0.000 0.242 185 I C 2.140 178.213 176.117 -0.074 0.000 1.088 185 I CA 1.638 62.838 61.300 -0.167 0.000 1.357 185 I CB -1.171 36.613 38.000 -0.359 0.000 1.051 185 I HN 0.265 nan 8.210 nan 0.000 0.409 186 E N 0.458 120.626 120.200 -0.053 0.000 2.152 186 E HA -0.128 4.212 4.350 -0.018 0.000 0.192 186 E C 2.320 179.012 176.600 0.153 0.000 0.983 186 E CA 0.830 57.247 56.400 0.028 0.000 0.818 186 E CB 0.013 29.777 29.700 0.107 0.000 0.758 186 E HN 0.452 nan 8.360 nan 0.000 0.467 187 I N 0.619 121.262 120.570 0.122 0.000 2.353 187 I HA -0.232 3.927 4.170 -0.018 0.000 0.248 187 I C 2.615 178.855 176.117 0.204 0.000 1.119 187 I CA 0.670 62.089 61.300 0.198 0.000 1.417 187 I CB -0.172 37.900 38.000 0.120 0.000 1.078 187 I HN 0.054 nan 8.210 nan 0.000 0.421 188 S N 1.141 116.923 115.700 0.136 0.000 2.368 188 S HA -0.197 4.263 4.470 -0.018 0.000 0.225 188 S C 2.062 176.723 174.600 0.101 0.000 1.030 188 S CA 1.427 59.707 58.200 0.132 0.000 0.999 188 S CB -0.351 62.935 63.200 0.143 0.000 0.844 188 S HN 0.356 nan 8.310 nan 0.000 0.459 189 L N 0.273 121.498 121.223 0.004 0.000 1.970 189 L HA 0.033 4.363 4.340 -0.018 0.000 0.212 189 L C 2.000 178.806 176.870 -0.107 0.000 1.071 189 L CA 2.090 56.839 54.840 -0.151 0.000 0.751 189 L CB -0.897 40.922 42.059 -0.400 0.000 0.889 189 L HN 0.531 nan 8.230 nan 0.000 0.432 190 W N -0.229 121.122 121.300 0.086 0.000 2.584 190 W HA 0.286 4.934 4.660 -0.019 0.000 0.264 190 W C 1.864 178.472 176.519 0.148 0.000 1.264 190 W CA 0.748 58.146 57.345 0.088 0.000 1.306 190 W CB -0.606 28.891 29.460 0.061 0.000 1.110 190 W HN 0.534 nan 8.180 nan 0.000 0.606 191 G N 2.253 111.302 108.800 0.414 0.000 2.611 191 G HA2 -0.519 3.431 3.960 -0.018 0.000 0.301 191 G HA3 -0.519 3.431 3.960 -0.018 0.000 0.301 191 G C 0.694 175.942 174.900 0.580 0.000 1.233 191 G CA 1.019 46.406 45.100 0.477 0.000 0.993 191 G HN 0.371 nan 8.290 nan 0.000 0.553 192 N N 1.668 120.631 118.700 0.438 0.000 2.515 192 N HA 0.439 5.168 4.740 -0.018 0.000 0.191 192 N C 1.604 177.142 175.510 0.048 0.000 1.182 192 N CA 1.810 54.934 53.050 0.124 0.000 0.879 192 N CB -0.129 38.429 38.487 0.119 0.000 0.984 192 N HN 1.225 nan 8.380 nan 0.000 0.453 193 A N -0.734 122.178 122.820 0.153 0.000 2.275 193 A HA 0.166 4.475 4.320 -0.018 0.000 0.212 193 A C 0.599 178.177 177.584 -0.009 0.000 1.201 193 A CA -0.255 51.828 52.037 0.078 0.000 0.843 193 A CB -0.556 18.544 19.000 0.165 0.000 0.873 193 A HN 0.244 nan 8.150 nan 0.000 0.492 194 T N 1.521 116.122 114.554 0.079 0.000 2.867 194 T HA 0.148 4.487 4.350 -0.018 0.000 0.297 194 T C -0.112 174.525 174.700 -0.105 0.000 0.989 194 T CA 0.219 62.334 62.100 0.025 0.000 1.159 194 T CB 0.449 69.443 68.868 0.210 0.000 0.928 194 T HN 0.475 nan 8.240 nan 0.000 0.538 195 D N 1.453 121.739 120.400 -0.191 0.000 2.399 195 D HA 0.072 4.701 4.640 -0.018 0.000 0.241 195 D C 1.167 177.401 176.300 -0.110 0.000 1.133 195 D CA -0.557 53.340 54.000 -0.172 0.000 0.890 195 D CB 0.577 41.252 40.800 -0.210 0.000 1.201 195 D HN 0.227 nan 8.370 nan 0.000 0.432 196 L N 2.934 124.091 121.223 -0.110 0.000 2.191 196 L HA -0.137 4.193 4.340 -0.018 0.000 0.212 196 L C 2.175 179.010 176.870 -0.058 0.000 1.103 196 L CA 1.723 56.516 54.840 -0.078 0.000 0.769 196 L CB -0.944 41.037 42.059 -0.131 0.000 0.908 196 L HN 0.633 nan 8.230 nan 0.000 0.438 197 S N -1.785 113.867 115.700 -0.081 0.000 2.399 197 S HA -0.193 4.266 4.470 -0.018 0.000 0.231 197 S C 1.954 176.521 174.600 -0.057 0.000 1.022 197 S CA 1.187 59.346 58.200 -0.069 0.000 0.983 197 S CB -0.710 62.440 63.200 -0.082 0.000 0.803 197 S HN 0.341 nan 8.310 nan 0.000 0.480 198 L N 1.295 122.483 121.223 -0.059 0.000 2.068 198 L HA 0.290 4.619 4.340 -0.018 0.000 0.204 198 L C 2.307 179.156 176.870 -0.035 0.000 1.076 198 L CA 1.418 56.227 54.840 -0.051 0.000 0.753 198 L CB -0.650 41.383 42.059 -0.044 0.000 0.910 198 L HN 0.332 nan 8.230 nan 0.000 0.439 199 L N -1.050 120.174 121.223 0.001 0.000 2.217 199 L HA -0.124 4.205 4.340 -0.018 0.000 0.211 199 L C 2.206 179.098 176.870 0.036 0.000 1.107 199 L CA 1.386 56.249 54.840 0.038 0.000 0.783 199 L CB -1.136 40.986 42.059 0.104 0.000 0.919 199 L HN 0.430 nan 8.230 nan 0.000 0.442 200 T N -4.077 110.497 114.554 0.034 0.000 3.085 200 T HA -0.066 4.273 4.350 -0.018 0.000 0.263 200 T C 0.731 175.439 174.700 0.014 0.000 1.127 200 T CA 0.101 62.231 62.100 0.050 0.000 1.103 200 T CB -0.756 68.144 68.868 0.054 0.000 0.921 200 T HN 0.305 nan 8.240 nan 0.000 0.510 201 N N 1.613 120.307 118.700 -0.010 0.000 2.448 201 N HA 0.520 5.250 4.740 -0.018 0.000 0.250 201 N C 0.511 176.006 175.510 -0.024 0.000 1.136 201 N CA -0.211 52.825 53.050 -0.022 0.000 0.953 201 N CB 0.850 39.313 38.487 -0.040 0.000 1.251 201 N HN 0.370 nan 8.380 nan 0.000 0.502 202 A N 1.508 124.322 122.820 -0.010 0.000 2.430 202 A HA 0.117 4.426 4.320 -0.018 0.000 0.243 202 A C 0.766 178.357 177.584 0.012 0.000 1.254 202 A CA -0.054 51.983 52.037 0.000 0.000 0.914 202 A CB 0.059 19.059 19.000 -0.001 0.000 0.998 202 A HN 0.535 nan 8.150 nan 0.000 0.515 203 T N -4.361 110.196 114.554 0.005 0.000 2.924 203 T HA 0.480 4.820 4.350 -0.018 0.000 0.291 203 T C 0.745 175.453 174.700 0.012 0.000 1.045 203 T CA -0.474 61.635 62.100 0.015 0.000 1.015 203 T CB 1.041 69.916 68.868 0.011 0.000 1.103 203 T HN 0.036 nan 8.240 nan 0.000 0.496 204 L N 1.393 122.632 121.223 0.026 0.000 2.042 204 L HA -0.017 4.312 4.340 -0.018 0.000 0.210 204 L C 2.714 179.591 176.870 0.013 0.000 1.076 204 L CA 2.050 56.907 54.840 0.028 0.000 0.749 204 L CB -1.105 40.982 42.059 0.046 0.000 0.893 204 L HN 0.849 nan 8.230 nan 0.000 0.432 205 E N -0.850 119.357 120.200 0.012 0.000 2.077 205 E HA -0.220 4.119 4.350 -0.018 0.000 0.193 205 E C 1.877 178.475 176.600 -0.003 0.000 0.989 205 E CA 1.282 57.685 56.400 0.006 0.000 0.800 205 E CB -0.618 29.086 29.700 0.006 0.000 0.746 205 E HN 0.661 nan 8.360 nan 0.000 0.452 206 D N -0.257 120.140 120.400 -0.006 0.000 2.183 206 D HA 0.040 4.669 4.640 -0.018 0.000 0.203 206 D C 1.896 178.182 176.300 -0.023 0.000 0.969 206 D CA 0.604 54.596 54.000 -0.013 0.000 0.842 206 D CB -0.217 40.576 40.800 -0.012 0.000 0.957 206 D HN 0.303 nan 8.370 nan 0.000 0.484 207 I N 0.500 121.053 120.570 -0.028 0.000 2.315 207 I HA -0.199 3.961 4.170 -0.018 0.000 0.248 207 I C 1.883 177.978 176.117 -0.038 0.000 1.117 207 I CA 1.042 62.313 61.300 -0.047 0.000 1.404 207 I CB -0.026 37.937 38.000 -0.062 0.000 1.071 207 I HN -0.093 nan 8.210 nan 0.000 0.419 208 K N 0.627 121.014 120.400 -0.021 0.000 2.432 208 K HA 0.002 4.311 4.320 -0.018 0.000 0.196 208 K C 1.093 177.682 176.600 -0.017 0.000 1.038 208 K CA 0.299 56.576 56.287 -0.017 0.000 0.986 208 K CB -0.028 32.470 32.500 -0.004 0.000 0.782 208 K HN 0.368 nan 8.250 nan 0.000 0.485 209 S N 0.179 115.869 115.700 -0.018 0.000 2.608 209 S HA 0.092 4.552 4.470 -0.018 0.000 0.261 209 S C 1.362 175.950 174.600 -0.020 0.000 1.314 209 S CA -0.588 57.602 58.200 -0.016 0.000 0.992 209 S CB 0.537 63.728 63.200 -0.015 0.000 0.935 209 S HN 0.070 nan 8.310 nan 0.000 0.564 210 I N 1.139 121.698 120.570 -0.018 0.000 2.145 210 I HA -0.300 3.859 4.170 -0.018 0.000 0.244 210 I C 2.788 178.891 176.117 -0.024 0.000 1.075 210 I CA 1.823 63.112 61.300 -0.019 0.000 1.332 210 I CB -0.622 37.369 38.000 -0.017 0.000 1.033 210 I HN 0.662 nan 8.210 nan 0.000 0.410 211 Q N 0.652 120.437 119.800 -0.024 0.000 2.096 211 Q HA -0.159 4.170 4.340 -0.018 0.000 0.204 211 Q C 2.334 178.313 176.000 -0.035 0.000 0.982 211 Q CA 1.942 57.727 55.803 -0.029 0.000 0.850 211 Q CB -0.901 27.821 28.738 -0.026 0.000 0.901 211 Q HN 0.618 nan 8.270 nan 0.000 0.422 212 G N 0.168 108.947 108.800 -0.035 0.000 2.404 212 G HA2 -0.181 3.768 3.960 -0.018 0.000 0.215 212 G HA3 -0.181 3.768 3.960 -0.018 0.000 0.215 212 G C 1.506 176.379 174.900 -0.044 0.000 1.174 212 G CA 0.843 45.916 45.100 -0.045 0.000 0.780 212 G HN 0.459 nan 8.290 nan 0.000 0.537 213 A N 0.831 123.629 122.820 -0.037 0.000 1.908 213 A HA -0.041 4.268 4.320 -0.018 0.000 0.218 213 A C 2.304 179.869 177.584 -0.032 0.000 1.181 213 A CA 2.015 54.032 52.037 -0.033 0.000 0.627 213 A CB -0.360 18.623 19.000 -0.027 0.000 0.818 213 A HN 0.382 nan 8.150 nan 0.000 0.445 214 K N -0.489 119.892 120.400 -0.033 0.000 2.097 214 K HA -0.020 4.289 4.320 -0.018 0.000 0.205 214 K C 2.317 178.892 176.600 -0.042 0.000 1.050 214 K CA 0.995 57.262 56.287 -0.034 0.000 0.938 214 K CB -0.289 32.190 32.500 -0.034 0.000 0.718 214 K HN 0.451 nan 8.250 nan 0.000 0.442 215 A N 1.677 124.468 122.820 -0.047 0.000 1.898 215 A HA -0.161 4.148 4.320 -0.018 0.000 0.216 215 A C 2.057 179.611 177.584 -0.049 0.000 1.181 215 A CA 1.221 53.223 52.037 -0.058 0.000 0.620 215 A CB -0.352 18.611 19.000 -0.061 0.000 0.819 215 A HN 0.195 nan 8.150 nan 0.000 0.442 216 R N -0.551 119.925 120.500 -0.039 0.000 2.081 216 R HA -0.078 4.252 4.340 -0.018 0.000 0.235 216 R C 2.464 178.761 176.300 -0.004 0.000 1.131 216 R CA 1.181 57.269 56.100 -0.021 0.000 0.960 216 R CB -0.453 29.828 30.300 -0.032 0.000 0.856 216 R HN 0.515 nan 8.270 nan 0.000 0.436 217 A N 1.249 124.060 122.820 -0.014 0.000 1.933 217 A HA -0.096 4.213 4.320 -0.018 0.000 0.218 217 A C 2.367 179.948 177.584 -0.006 0.000 1.175 217 A CA 1.616 53.650 52.037 -0.005 0.000 0.628 217 A CB -0.566 18.427 19.000 -0.012 0.000 0.814 217 A HN 0.393 nan 8.150 nan 0.000 0.444 218 A N -0.515 122.286 122.820 -0.032 0.000 1.877 218 A HA -0.116 4.193 4.320 -0.018 0.000 0.216 218 A C 2.516 180.061 177.584 -0.065 0.000 1.186 218 A CA 2.276 54.277 52.037 -0.060 0.000 0.620 218 A CB -1.030 17.914 19.000 -0.094 0.000 0.822 218 A HN 0.679 nan 8.150 nan 0.000 0.443 219 S N -0.244 115.430 115.700 -0.044 0.000 2.348 219 S HA -0.229 4.230 4.470 -0.018 0.000 0.221 219 S C 1.843 176.574 174.600 0.217 0.000 1.033 219 S CA 1.829 60.054 58.200 0.043 0.000 1.010 219 S CB -0.439 62.843 63.200 0.137 0.000 0.891 219 S HN 0.635 nan 8.310 nan 0.000 0.442 220 E N 0.843 121.129 120.200 0.144 0.000 2.204 220 E HA -0.080 4.260 4.350 -0.018 0.000 0.194 220 E C 2.287 178.964 176.600 0.128 0.000 0.989 220 E CA 1.135 57.617 56.400 0.136 0.000 0.824 220 E CB -0.176 29.568 29.700 0.074 0.000 0.756 220 E HN 0.783 nan 8.360 nan 0.000 0.477 221 S N 0.503 116.260 115.700 0.095 0.000 2.447 221 S HA -0.066 4.393 4.470 -0.018 0.000 0.233 221 S C 1.616 176.304 174.600 0.147 0.000 1.006 221 S CA 0.713 58.966 58.200 0.089 0.000 0.957 221 S CB 0.107 63.333 63.200 0.043 0.000 0.773 221 S HN 0.010 nan 8.310 nan 0.000 0.507 222 K N 0.722 121.231 120.400 0.183 0.000 2.358 222 K HA 0.395 4.704 4.320 -0.018 0.000 0.197 222 K C -0.019 176.830 176.600 0.416 0.000 1.025 222 K CA -0.007 56.434 56.287 0.258 0.000 1.104 222 K CB 0.221 32.766 32.500 0.074 0.000 0.855 222 K HN 0.510 nan 8.250 nan 0.000 0.531 223 I N 2.732 123.482 120.570 0.301 0.000 2.282 223 I HA -0.007 4.152 4.170 -0.018 0.000 0.290 223 I C 1.545 177.748 176.117 0.144 0.000 1.090 223 I CA -0.320 61.085 61.300 0.175 0.000 1.231 223 I CB 0.973 39.024 38.000 0.084 0.000 1.434 223 I HN -0.231 nan 8.210 nan 0.000 0.487 224 V N 4.257 124.272 119.914 0.168 0.000 2.951 224 V HA 0.085 4.194 4.120 -0.018 0.000 0.255 224 V C 0.654 176.786 176.094 0.063 0.000 1.088 224 V CA 0.515 62.885 62.300 0.117 0.000 1.109 224 V CB -0.087 31.797 31.823 0.100 0.000 0.724 224 V HN 0.399 nan 8.190 nan 0.000 0.471 225 V N 2.237 122.175 119.914 0.040 0.000 2.483 225 V HA 0.581 4.690 4.120 -0.018 0.000 0.297 225 V C -0.887 175.193 176.094 -0.023 0.000 1.027 225 V CA -0.411 61.891 62.300 0.003 0.000 0.855 225 V CB 1.402 33.212 31.823 -0.022 0.000 0.995 225 V HN 0.487 nan 8.190 nan 0.000 0.424 226 N N 2.852 121.546 118.700 -0.011 0.000 2.609 226 N HA 0.323 5.052 4.740 -0.018 0.000 0.268 226 N C -0.540 174.971 175.510 0.001 0.000 1.106 226 N CA -0.325 52.719 53.050 -0.010 0.000 0.823 226 N CB 1.562 40.056 38.487 0.011 0.000 1.263 226 N HN 0.551 nan 8.380 nan 0.000 0.533 227 D N 1.490 121.889 120.400 -0.002 0.000 2.395 227 D HA 0.100 4.730 4.640 -0.018 0.000 0.226 227 D C 1.113 177.443 176.300 0.051 0.000 1.146 227 D CA 0.139 54.153 54.000 0.024 0.000 0.830 227 D CB 0.366 41.205 40.800 0.064 0.000 0.958 227 D HN 0.449 nan 8.370 nan 0.000 0.501 228 T N 0.459 115.056 114.554 0.072 0.000 2.685 228 T HA -0.252 4.087 4.350 -0.018 0.000 0.268 228 T C 1.834 176.666 174.700 0.220 0.000 1.034 228 T CA 1.532 63.730 62.100 0.163 0.000 1.149 228 T CB 0.027 68.974 68.868 0.132 0.000 0.860 228 T HN 0.231 nan 8.240 nan 0.000 0.449 229 E N 1.117 121.384 120.200 0.112 0.000 2.118 229 E HA -0.143 4.196 4.350 -0.018 0.000 0.195 229 E C 2.080 178.709 176.600 0.048 0.000 0.992 229 E CA 1.324 57.791 56.400 0.110 0.000 0.804 229 E CB -0.068 29.661 29.700 0.048 0.000 0.741 229 E HN 0.442 nan 8.360 nan 0.000 0.458 230 K N -0.178 120.141 120.400 -0.134 0.000 2.057 230 K HA -0.069 4.240 4.320 -0.018 0.000 0.206 230 K C 2.228 178.510 176.600 -0.529 0.000 1.050 230 K CA 1.088 57.078 56.287 -0.495 0.000 0.935 230 K CB -0.199 31.746 32.500 -0.925 0.000 0.715 230 K HN 0.191 nan 8.250 nan 0.000 0.439 231 A N 1.879 124.582 122.820 -0.195 0.000 1.898 231 A HA -0.178 4.131 4.320 -0.018 0.000 0.216 231 A C 1.929 179.542 177.584 0.048 0.000 1.181 231 A CA 0.987 53.078 52.037 0.090 0.000 0.620 231 A CB -0.982 18.251 19.000 0.388 0.000 0.819 231 A HN 0.639 nan 8.150 nan 0.000 0.442 232 W N 1.131 122.302 121.300 -0.214 0.000 2.335 232 W HA -0.229 4.420 4.660 -0.018 0.000 0.311 232 W C 1.695 178.001 176.519 -0.354 0.000 1.213 232 W CA 2.089 59.070 57.345 -0.607 0.000 1.274 232 W CB -0.283 28.905 29.460 -0.454 0.000 1.148 232 W HN 0.549 nan 8.180 nan 0.000 0.498 233 E N 0.224 120.262 120.200 -0.271 0.000 2.085 233 E HA -0.235 4.104 4.350 -0.018 0.000 0.194 233 E C 2.133 178.541 176.600 -0.320 0.000 0.994 233 E CA 1.948 58.145 56.400 -0.339 0.000 0.801 233 E CB -0.557 29.033 29.700 -0.182 0.000 0.743 233 E HN 0.102 nan 8.360 nan 0.000 0.453 234 V N 1.457 121.233 119.914 -0.230 0.000 2.287 234 V HA -0.271 3.839 4.120 -0.018 0.000 0.248 234 V C 2.278 178.265 176.094 -0.178 0.000 1.053 234 V CA 1.627 63.849 62.300 -0.130 0.000 1.027 234 V CB -0.409 31.424 31.823 0.018 0.000 0.646 234 V HN 0.268 nan 8.190 nan 0.000 0.447 235 L N 0.169 121.250 121.223 -0.238 0.000 2.109 235 L HA -0.109 4.220 4.340 -0.018 0.000 0.207 235 L C 2.800 179.450 176.870 -0.367 0.000 1.086 235 L CA 1.840 56.532 54.840 -0.246 0.000 0.760 235 L CB -1.136 40.809 42.059 -0.189 0.000 0.910 235 L HN 0.570 nan 8.230 nan 0.000 0.437 236 T N -2.511 111.677 114.554 -0.610 0.000 2.821 236 T HA -0.183 4.157 4.350 -0.018 0.000 0.267 236 T C 1.835 176.306 174.700 -0.381 0.000 1.046 236 T CA 0.959 62.677 62.100 -0.638 0.000 1.139 236 T CB -0.201 68.038 68.868 -1.049 0.000 0.871 236 T HN 0.236 nan 8.240 nan 0.000 0.454 237 K N 1.431 121.638 120.400 -0.321 0.000 2.097 237 K HA 0.183 4.492 4.320 -0.018 0.000 0.205 237 K C 2.817 179.323 176.600 -0.157 0.000 1.050 237 K CA 1.096 57.261 56.287 -0.204 0.000 0.938 237 K CB -0.441 31.962 32.500 -0.163 0.000 0.718 237 K HN 0.447 nan 8.250 nan 0.000 0.442 238 A N 1.568 124.295 122.820 -0.156 0.000 1.933 238 A HA -0.181 4.129 4.320 -0.018 0.000 0.218 238 A C 2.089 179.601 177.584 -0.120 0.000 1.175 238 A CA 1.404 53.370 52.037 -0.118 0.000 0.628 238 A CB -0.420 18.517 19.000 -0.105 0.000 0.814 238 A HN 0.216 nan 8.150 nan 0.000 0.444 239 R N -0.573 119.835 120.500 -0.154 0.000 2.148 239 R HA 0.007 4.336 4.340 -0.018 0.000 0.227 239 R C 1.925 178.155 176.300 -0.117 0.000 1.103 239 R CA 1.144 57.161 56.100 -0.138 0.000 0.983 239 R CB -0.236 29.961 30.300 -0.171 0.000 0.874 239 R HN 0.439 nan 8.270 nan 0.000 0.451 240 A N 0.233 122.976 122.820 -0.128 0.000 2.178 240 A HA -0.002 4.308 4.320 -0.018 0.000 0.211 240 A C 0.293 177.830 177.584 -0.079 0.000 1.157 240 A CA -0.062 51.914 52.037 -0.102 0.000 0.780 240 A CB -0.018 18.914 19.000 -0.114 0.000 0.828 240 A HN 0.272 nan 8.150 nan 0.000 0.476 241 D N 0.488 120.841 120.400 -0.080 0.000 2.450 241 D HA 0.315 4.945 4.640 -0.018 0.000 0.247 241 D C 1.291 177.560 176.300 -0.052 0.000 1.162 241 D CA 0.658 54.620 54.000 -0.063 0.000 0.879 241 D CB 1.307 42.069 40.800 -0.062 0.000 1.163 241 D HN 0.151 nan 8.370 nan 0.000 0.472 242 A N 3.591 126.385 122.820 -0.043 0.000 2.015 242 A HA -0.051 4.258 4.320 -0.018 0.000 0.219 242 A C 1.297 178.861 177.584 -0.034 0.000 1.163 242 A CA 1.620 53.635 52.037 -0.036 0.000 0.646 242 A CB -0.828 18.154 19.000 -0.030 0.000 0.806 242 A HN 0.750 nan 8.150 nan 0.000 0.448 243 N N -1.718 116.961 118.700 -0.035 0.000 2.443 243 N HA 0.632 5.362 4.740 -0.018 0.000 0.293 243 N C 0.185 175.673 175.510 -0.036 0.000 1.159 243 N CA 0.316 53.347 53.050 -0.032 0.000 0.904 243 N CB 0.497 38.967 38.487 -0.029 0.000 1.214 243 N HN 1.883 nan 8.380 nan 0.000 0.513 244 S N -0.528 115.151 115.700 -0.034 0.000 3.209 244 S HA -0.086 4.374 4.470 -0.018 0.000 0.787 244 S C 0.975 175.550 174.600 -0.041 0.000 0.904 244 S CA 0.337 58.515 58.200 -0.037 0.000 1.341 244 S CB -0.549 62.628 63.200 -0.038 0.000 1.100 244 S HN 0.815 nan 8.310 nan 0.000 0.534 245 R N 1.132 121.609 120.500 -0.039 0.000 2.206 245 R HA 0.254 4.583 4.340 -0.018 0.000 0.198 245 R C 1.162 177.434 176.300 -0.047 0.000 0.986 245 R CA 1.166 57.240 56.100 -0.042 0.000 1.029 245 R CB -0.673 29.605 30.300 -0.036 0.000 0.966 245 R HN 1.164 nan 8.270 nan 0.000 0.487 246 E N 1.710 121.883 120.200 -0.044 0.000 2.324 246 E HA 0.311 4.650 4.350 -0.018 0.000 0.271 246 E C -0.160 176.408 176.600 -0.053 0.000 1.028 246 E CA 0.195 56.567 56.400 -0.047 0.000 0.890 246 E CB -0.004 29.670 29.700 -0.042 0.000 1.004 246 E HN 0.196 nan 8.360 nan 0.000 0.431 247 I N 2.886 123.420 120.570 -0.059 0.000 2.420 247 I HA 0.329 4.489 4.170 -0.018 0.000 0.282 247 I C 0.244 176.323 176.117 -0.063 0.000 1.019 247 I CA -0.621 60.641 61.300 -0.064 0.000 1.130 247 I CB 1.653 39.610 38.000 -0.073 0.000 1.262 247 I HN 0.572 nan 8.210 nan 0.000 0.454 248 R N 6.223 126.686 120.500 -0.062 0.000 2.294 248 R HA 0.723 5.052 4.340 -0.018 0.000 0.319 248 R C -1.651 174.602 176.300 -0.078 0.000 0.984 248 R CA -0.366 55.694 56.100 -0.066 0.000 0.861 248 R CB 1.613 31.876 30.300 -0.061 0.000 1.104 248 R HN 0.409 nan 8.270 nan 0.000 0.451 249 V N 4.121 123.983 119.914 -0.088 0.000 2.540 249 V HA 0.300 4.409 4.120 -0.018 0.000 0.302 249 V C -0.878 175.103 176.094 -0.188 0.000 1.035 249 V CA -0.776 61.438 62.300 -0.142 0.000 0.873 249 V CB 2.056 33.809 31.823 -0.116 0.000 0.992 249 V HN 0.851 nan 8.190 nan 0.000 0.428 250 D N 2.970 123.198 120.400 -0.286 0.000 2.252 250 D HA 0.667 5.296 4.640 -0.018 0.000 0.245 250 D C -1.170 174.814 176.300 -0.526 0.000 1.009 250 D CA -0.070 53.773 54.000 -0.260 0.000 0.870 250 D CB 1.840 42.562 40.800 -0.130 0.000 1.251 250 D HN 0.324 nan 8.370 nan 0.000 0.460 251 F N 1.024 120.656 119.950 -0.530 0.000 2.445 251 F HA 0.330 4.846 4.527 -0.017 0.000 0.348 251 F C -0.285 175.277 175.800 -0.397 0.000 1.125 251 F CA -0.972 56.699 58.000 -0.548 0.000 0.983 251 F CB 1.461 39.925 39.000 -0.894 0.000 1.198 251 F HN 0.012 nan 8.300 nan 0.000 0.436 252 V N 5.849 125.535 119.914 -0.379 0.000 2.339 252 V HA 0.229 4.339 4.120 -0.018 0.000 0.261 252 V C 0.422 176.397 176.094 -0.198 0.000 1.058 252 V CA -0.487 61.520 62.300 -0.488 0.000 0.897 252 V CB 0.236 31.547 31.823 -0.853 0.000 1.052 252 V HN 0.577 nan 8.190 nan 0.000 0.480 253 L N 3.439 124.591 121.223 -0.118 0.000 2.466 253 L HA 0.381 4.710 4.340 -0.018 0.000 0.257 253 L C 0.883 177.795 176.870 0.069 0.000 1.189 253 L CA 0.140 55.007 54.840 0.044 0.000 0.813 253 L CB 0.741 42.863 42.059 0.105 0.000 1.118 253 L HN 0.595 nan 8.230 nan 0.000 0.471 254 D N -0.708 119.760 120.400 0.114 0.000 3.221 254 D HA 0.135 4.765 4.640 -0.018 0.000 0.207 254 D C -0.215 176.152 176.300 0.111 0.000 1.292 254 D CA -0.116 53.955 54.000 0.118 0.000 1.410 254 D CB 0.417 41.290 40.800 0.123 0.000 0.956 254 D HN 0.342 nan 8.370 nan 0.000 0.177 255 N N 0.255 119.022 118.700 0.111 0.000 2.515 255 N HA 0.261 4.990 4.740 -0.018 0.000 0.279 255 N C 0.007 175.573 175.510 0.093 0.000 1.164 255 N CA -0.184 52.924 53.050 0.097 0.000 0.982 255 N CB 1.429 39.981 38.487 0.108 0.000 1.170 255 N HN 0.318 nan 8.380 nan 0.000 0.474 256 S N -0.231 115.507 115.700 0.063 0.000 2.625 256 S HA 0.622 5.081 4.470 -0.018 0.000 0.262 256 S C 1.090 175.663 174.600 -0.046 0.000 1.223 256 S CA 0.146 58.353 58.200 0.012 0.000 0.993 256 S CB 0.062 63.261 63.200 -0.001 0.000 1.051 256 S HN 0.897 nan 8.310 nan 0.000 0.562 257 G N 0.796 109.426 108.800 -0.284 0.000 2.556 257 G HA2 -0.346 3.603 3.960 -0.018 0.000 0.283 257 G HA3 -0.346 3.603 3.960 -0.018 0.000 0.283 257 G C 0.362 175.047 174.900 -0.358 0.000 1.177 257 G CA 0.588 45.293 45.100 -0.657 0.000 0.978 257 G HN 1.158 nan 8.290 nan 0.000 0.554 258 F N 1.940 121.938 119.950 0.079 0.000 2.171 258 F HA 0.069 4.591 4.527 -0.008 0.000 0.300 258 F C 2.672 178.640 175.800 0.279 0.000 1.090 258 F CA 2.557 60.764 58.000 0.345 0.000 1.293 258 F CB -0.104 39.135 39.000 0.398 0.000 1.013 258 F HN 0.654 nan 8.300 nan 0.000 0.486 259 E N 0.048 120.426 120.200 0.296 0.000 2.051 259 E HA -0.257 4.082 4.350 -0.018 0.000 0.192 259 E C 2.227 178.896 176.600 0.116 0.000 0.991 259 E CA 1.364 57.885 56.400 0.201 0.000 0.799 259 E CB -0.372 29.452 29.700 0.208 0.000 0.748 259 E HN 0.404 nan 8.360 nan 0.000 0.449 260 L N 0.528 121.810 121.223 0.098 0.000 2.042 260 L HA -0.202 4.128 4.340 -0.018 0.000 0.210 260 L C 2.224 179.161 176.870 0.111 0.000 1.076 260 L CA 1.840 56.745 54.840 0.108 0.000 0.749 260 L CB -0.916 41.192 42.059 0.082 0.000 0.893 260 L HN 0.266 nan 8.230 nan 0.000 0.432 261 Y N 0.342 120.587 120.300 -0.091 0.000 2.165 261 Y HA -0.222 4.325 4.550 -0.006 0.000 0.286 261 Y C 2.404 178.214 175.900 -0.150 0.000 1.155 261 Y CA 1.789 59.833 58.100 -0.094 0.000 1.164 261 Y CB -0.694 37.685 38.460 -0.134 0.000 0.978 261 Y HN 0.268 nan 8.280 nan 0.000 0.513 262 A N -0.143 122.546 122.820 -0.219 0.000 1.930 262 A HA -0.164 4.145 4.320 -0.018 0.000 0.217 262 A C 1.945 179.515 177.584 -0.024 0.000 1.175 262 A CA 1.854 53.774 52.037 -0.195 0.000 0.627 262 A CB -0.710 18.228 19.000 -0.103 0.000 0.815 262 A HN 0.527 nan 8.150 nan 0.000 0.443 263 D N -0.011 120.413 120.400 0.038 0.000 2.117 263 D HA -0.011 4.619 4.640 -0.018 0.000 0.198 263 D C 1.143 177.413 176.300 -0.051 0.000 0.982 263 D CA 0.454 54.488 54.000 0.058 0.000 0.828 263 D CB -0.341 40.520 40.800 0.101 0.000 0.967 263 D HN 0.413 nan 8.370 nan 0.000 0.464 267 A N 0.830 123.744 122.820 0.156 0.000 1.883 267 A HA 0.069 4.378 4.320 -0.018 0.000 0.217 267 A C 2.294 179.904 177.584 0.042 0.000 1.186 267 A CA 2.883 54.998 52.037 0.131 0.000 0.624 267 A CB -1.141 17.904 19.000 0.074 0.000 0.822 267 A HN 0.777 nan 8.150 nan 0.000 0.444 268 A N -1.085 121.777 122.820 0.069 0.000 1.902 268 A HA -0.055 4.255 4.320 -0.018 0.000 0.217 268 A C 2.059 179.767 177.584 0.207 0.000 1.181 268 A CA 1.697 53.831 52.037 0.161 0.000 0.623 268 A CB -0.762 18.365 19.000 0.212 0.000 0.818 268 A HN 0.833 nan 8.150 nan 0.000 0.443 269 F N 0.862 120.776 119.950 -0.059 0.000 2.095 269 F HA -0.170 4.347 4.527 -0.017 0.000 0.298 269 F C 1.834 177.642 175.800 0.012 0.000 1.104 269 F CA 1.861 59.781 58.000 -0.134 0.000 1.232 269 F CB -0.399 38.190 39.000 -0.686 0.000 0.987 269 F HN 0.149 nan 8.300 nan 0.000 0.475 270 L N -0.077 121.021 121.223 -0.209 0.000 2.017 270 L HA -0.235 4.094 4.340 -0.018 0.000 0.208 270 L C 2.598 179.339 176.870 -0.215 0.000 1.073 270 L CA 1.341 56.028 54.840 -0.255 0.000 0.745 270 L CB -0.966 41.102 42.059 0.014 0.000 0.894 270 L HN 0.248 nan 8.230 nan 0.000 0.432 271 L N -0.749 120.378 121.223 -0.161 0.000 2.012 271 L HA -0.224 4.105 4.340 -0.018 0.000 0.210 271 L C 2.863 179.668 176.870 -0.108 0.000 1.073 271 L CA 1.193 55.921 54.840 -0.187 0.000 0.748 271 L CB -0.531 41.290 42.059 -0.396 0.000 0.891 271 L HN 0.353 nan 8.230 nan 0.000 0.431 272 Q N -0.465 119.313 119.800 -0.036 0.000 2.230 272 Q HA -0.106 4.223 4.340 -0.018 0.000 0.202 272 Q C 2.357 178.328 176.000 -0.049 0.000 0.963 272 Q CA 1.656 57.477 55.803 0.030 0.000 0.866 272 Q CB -0.101 28.716 28.738 0.132 0.000 0.931 272 Q HN 0.617 nan 8.270 nan 0.000 0.452 273 S N -1.635 113.964 115.700 -0.169 0.000 2.548 273 S HA 0.227 4.687 4.470 -0.018 0.000 0.215 273 S C 1.406 175.923 174.600 -0.137 0.000 0.976 273 S CA 0.609 58.704 58.200 -0.176 0.000 0.908 273 S CB 0.522 63.502 63.200 -0.366 0.000 0.781 273 S HN 0.426 nan 8.310 nan 0.000 0.519 274 G N 1.173 109.893 108.800 -0.134 0.000 2.176 274 G HA2 -0.228 3.721 3.960 -0.018 0.000 0.253 274 G HA3 -0.228 3.721 3.960 -0.018 0.000 0.253 274 G C 0.523 175.346 174.900 -0.129 0.000 0.979 274 G CA 0.344 45.378 45.100 -0.109 0.000 0.641 274 G HN 0.512 nan 8.290 nan 0.000 0.530 275 L N 0.011 121.138 121.223 -0.161 0.000 2.478 275 L HA 0.505 4.834 4.340 -0.018 0.000 0.223 275 L C 1.476 178.288 176.870 -0.097 0.000 1.140 275 L CA 1.088 55.843 54.840 -0.141 0.000 0.842 275 L CB -0.130 41.857 42.059 -0.120 0.000 0.953 275 L HN 0.635 nan 8.230 nan 0.000 0.452 276 A N -1.186 121.575 122.820 -0.099 0.000 2.572 276 A HA 0.530 4.839 4.320 -0.018 0.000 0.295 276 A C 0.420 177.946 177.584 -0.098 0.000 1.072 276 A CA 0.111 52.099 52.037 -0.082 0.000 0.691 276 A CB 1.119 20.085 19.000 -0.056 0.000 1.291 276 A HN 0.084 nan 8.150 nan 0.000 0.404 277 T N -2.164 112.337 114.554 -0.088 0.000 2.959 277 T HA 0.377 4.717 4.350 -0.018 0.000 0.254 277 T C 0.328 174.971 174.700 -0.096 0.000 1.003 277 T CA 0.504 62.551 62.100 -0.089 0.000 0.950 277 T CB -0.124 68.704 68.868 -0.067 0.000 1.090 277 T HN 0.670 nan 8.240 nan 0.000 0.503 278 K N 0.033 120.380 120.400 -0.088 0.000 2.550 278 K HA 0.607 4.917 4.320 -0.018 0.000 0.252 278 K C -2.004 174.553 176.600 -0.071 0.000 0.943 278 K CA -0.743 55.494 56.287 -0.083 0.000 0.806 278 K CB 2.163 34.626 32.500 -0.063 0.000 1.289 278 K HN 0.191 nan 8.250 nan 0.000 0.435 279 C N 4.767 124.032 119.300 -0.059 0.000 2.379 279 C HA 0.610 5.059 4.460 -0.018 0.000 0.323 279 C C -0.363 174.596 174.990 -0.052 0.000 1.262 279 C CA -0.826 58.174 59.018 -0.031 0.000 1.581 279 C CB -0.042 27.730 27.740 0.054 0.000 2.221 279 C HN 0.681 nan 8.230 nan 0.000 0.497 280 I N 2.909 123.386 120.570 -0.155 0.000 2.406 280 I HA 0.462 4.621 4.170 -0.018 0.000 0.290 280 I C -0.865 174.969 176.117 -0.473 0.000 0.999 280 I CA -0.170 60.987 61.300 -0.238 0.000 1.124 280 I CB 1.164 39.036 38.000 -0.213 0.000 1.289 280 I HN 0.435 nan 8.210 nan 0.000 0.441 281 F N 4.188 123.703 119.950 -0.724 0.000 2.458 281 F HA 0.440 4.956 4.527 -0.018 0.000 0.336 281 F C 0.306 175.653 175.800 -0.756 0.000 1.114 281 F CA -0.469 57.046 58.000 -0.809 0.000 0.987 281 F CB 1.080 39.107 39.000 -1.622 0.000 1.130 281 F HN 0.342 nan 8.300 nan 0.000 0.458 282 H N 2.661 121.619 119.070 -0.187 0.000 2.638 282 H HA 0.696 5.241 4.556 -0.018 0.000 0.317 282 H C -0.479 174.725 175.328 -0.206 0.000 1.006 282 H CA -0.586 55.361 56.048 -0.168 0.000 1.222 282 H CB 1.428 30.984 29.762 -0.343 0.000 1.419 282 H HN 0.746 nan 8.280 nan 0.000 0.489 283 A N 3.603 126.472 122.820 0.083 0.000 2.309 283 A HA 0.517 4.826 4.320 -0.018 0.000 0.317 283 A C -0.076 177.594 177.584 0.143 0.000 1.134 283 A CA -0.933 51.170 52.037 0.110 0.000 0.866 283 A CB 1.186 20.315 19.000 0.215 0.000 1.329 283 A HN 0.426 nan 8.150 nan 0.000 0.477 284 K N 0.945 121.411 120.400 0.109 0.000 2.154 284 K HA 0.209 4.518 4.320 -0.018 0.000 0.264 284 K C -0.312 176.345 176.600 0.096 0.000 1.008 284 K CA -0.251 56.082 56.287 0.077 0.000 0.937 284 K CB 0.863 33.347 32.500 -0.026 0.000 1.002 284 K HN 0.753 nan 8.250 nan 0.000 0.469 285 D N 0.240 120.685 120.400 0.075 0.000 2.360 285 D HA 0.048 4.677 4.640 -0.018 0.000 0.210 285 D C 0.845 177.178 176.300 0.055 0.000 1.047 285 D CA 0.081 54.131 54.000 0.083 0.000 0.854 285 D CB -0.140 40.720 40.800 0.100 0.000 0.936 285 D HN 0.545 nan 8.370 nan 0.000 0.514 286 I N -4.328 116.267 120.570 0.041 0.000 3.074 286 I HA 0.591 4.750 4.170 -0.018 0.000 0.310 286 I C -2.973 173.221 176.117 0.128 0.000 1.153 286 I CA -3.005 58.337 61.300 0.070 0.000 0.993 286 I CB 2.012 40.057 38.000 0.077 0.000 1.237 286 I HN -0.455 nan 8.210 nan 0.000 0.443 287 P HA 0.182 nan 4.420 nan 0.000 0.264 287 P C -1.617 175.918 177.300 0.391 0.000 1.193 287 P CA 0.691 63.949 63.100 0.263 0.000 0.763 287 P CB 0.065 31.863 31.700 0.162 0.000 0.810 291 S N 0.379 115.909 115.700 -0.283 0.000 2.575 291 S HA 0.177 4.636 4.470 -0.018 0.000 0.215 291 S C 0.018 174.607 174.600 -0.018 0.000 0.966 291 S CA -0.015 58.141 58.200 -0.073 0.000 0.911 291 S CB -0.159 63.039 63.200 -0.002 0.000 0.780 291 S HN 0.621 nan 8.310 nan 0.000 0.514 292 D N 2.001 122.379 120.400 -0.037 0.000 2.424 292 D HA 0.193 4.823 4.640 -0.018 0.000 0.244 292 D C 0.570 176.923 176.300 0.089 0.000 1.134 292 D CA 0.020 54.057 54.000 0.061 0.000 0.881 292 D CB 0.720 41.610 40.800 0.149 0.000 1.191 292 D HN -0.092 nan 8.370 nan 0.000 0.445 296 K N 0.454 120.845 120.400 -0.014 0.000 2.280 296 K HA -0.077 4.232 4.320 -0.018 0.000 0.202 296 K C 1.053 177.608 176.600 -0.076 0.000 1.047 296 K CA 1.915 58.172 56.287 -0.051 0.000 0.942 296 K CB -0.420 32.049 32.500 -0.053 0.000 0.739 296 K HN 0.232 nan 8.250 nan 0.000 0.457 297 D N 0.016 120.388 120.400 -0.047 0.000 2.264 297 D HA -0.110 4.519 4.640 -0.018 0.000 0.208 297 D C 1.396 177.644 176.300 -0.086 0.000 0.966 297 D CA 0.742 54.707 54.000 -0.057 0.000 0.864 297 D CB -0.166 40.627 40.800 -0.012 0.000 0.933 297 D HN 0.287 nan 8.370 nan 0.000 0.499 298 F N 2.185 121.956 119.950 -0.299 0.000 2.128 298 F HA -0.127 4.390 4.527 -0.017 0.000 0.295 298 F C 1.714 177.333 175.800 -0.303 0.000 1.100 298 F CA 1.161 58.898 58.000 -0.439 0.000 1.260 298 F CB -0.069 38.304 39.000 -1.045 0.000 1.009 298 F HN -0.229 nan 8.300 nan 0.000 0.476 299 D N 0.924 121.069 120.400 -0.425 0.000 2.123 299 D HA -0.218 4.411 4.640 -0.018 0.000 0.196 299 D C 2.500 178.621 176.300 -0.298 0.000 0.992 299 D CA 1.955 55.713 54.000 -0.402 0.000 0.833 299 D CB -0.459 40.217 40.800 -0.206 0.000 0.954 299 D HN 0.386 nan 8.370 nan 0.000 0.455 300 I N 0.734 121.168 120.570 -0.226 0.000 2.252 300 I HA -0.211 3.948 4.170 -0.018 0.000 0.245 300 I C 2.597 178.622 176.117 -0.153 0.000 1.102 300 I CA 0.411 61.602 61.300 -0.181 0.000 1.385 300 I CB -0.125 37.779 38.000 -0.160 0.000 1.064 300 I HN -0.016 nan 8.210 nan 0.000 0.414 301 L N 0.401 121.523 121.223 -0.168 0.000 2.012 301 L HA -0.228 4.102 4.340 -0.018 0.000 0.210 301 L C 2.537 179.401 176.870 -0.011 0.000 1.073 301 L CA 1.567 56.373 54.840 -0.056 0.000 0.748 301 L CB -0.171 41.825 42.059 -0.105 0.000 0.891 301 L HN -0.032 nan 8.230 nan 0.000 0.431 302 V N -0.314 119.467 119.914 -0.223 0.000 2.343 302 V HA -0.341 3.768 4.120 -0.018 0.000 0.247 302 V C 2.591 178.638 176.094 -0.078 0.000 1.051 302 V CA 2.132 64.319 62.300 -0.187 0.000 1.036 302 V CB -1.069 30.499 31.823 -0.425 0.000 0.654 302 V HN 0.641 nan 8.190 nan 0.000 0.451 303 H N 0.127 119.085 119.070 -0.186 0.000 2.353 303 H HA -0.172 4.371 4.556 -0.021 0.000 0.300 303 H C 2.131 177.363 175.328 -0.160 0.000 1.090 303 H CA 1.964 57.917 56.048 -0.159 0.000 1.327 303 H CB -0.028 29.624 29.762 -0.184 0.000 1.383 303 H HN 0.405 nan 8.280 nan 0.000 0.508 304 D N 0.807 121.129 120.400 -0.130 0.000 2.123 304 D HA -0.141 4.489 4.640 -0.018 0.000 0.196 304 D C 2.619 178.922 176.300 0.004 0.000 0.992 304 D CA 0.723 54.511 54.000 -0.352 0.000 0.833 304 D CB -0.374 40.143 40.800 -0.471 0.000 0.954 304 D HN 0.382 nan 8.370 nan 0.000 0.455 305 L N 0.005 121.352 121.223 0.207 0.000 2.127 305 L HA -0.138 4.191 4.340 -0.018 0.000 0.211 305 L C 2.295 179.284 176.870 0.198 0.000 1.089 305 L CA 1.139 56.181 54.840 0.336 0.000 0.757 305 L CB -0.178 42.049 42.059 0.280 0.000 0.899 305 L HN -0.065 nan 8.230 nan 0.000 0.434 306 R N -0.946 119.568 120.500 0.024 0.000 2.300 306 R HA 0.007 4.336 4.340 -0.018 0.000 0.199 306 R C 0.271 176.519 176.300 -0.086 0.000 0.920 306 R CA -0.070 56.004 56.100 -0.042 0.000 1.046 306 R CB 0.064 30.289 30.300 -0.125 0.000 0.984 306 R HN 0.094 nan 8.270 nan 0.000 0.493 307 D N 0.929 121.262 120.400 -0.112 0.000 2.365 307 D HA 0.039 4.668 4.640 -0.018 0.000 0.237 307 D C 0.562 176.867 176.300 0.008 0.000 1.190 307 D CA -0.088 53.843 54.000 -0.115 0.000 0.867 307 D CB 0.741 41.441 40.800 -0.167 0.000 1.050 307 D HN -0.144 nan 8.370 nan 0.000 0.491 308 R N 2.111 122.612 120.500 0.001 0.000 2.307 308 R HA -0.021 4.308 4.340 -0.018 0.000 0.199 308 R C 1.371 177.659 176.300 -0.020 0.000 1.000 308 R CA 0.214 56.323 56.100 0.015 0.000 1.023 308 R CB 0.002 30.312 30.300 0.016 0.000 0.908 308 R HN 0.407 nan 8.270 nan 0.000 0.473 309 E N -0.046 120.145 120.200 -0.015 0.000 2.086 309 E HA -0.051 4.288 4.350 -0.018 0.000 0.190 309 E C 1.492 178.046 176.600 -0.077 0.000 0.975 309 E CA 0.572 56.951 56.400 -0.034 0.000 0.813 309 E CB -0.419 29.280 29.700 -0.001 0.000 0.768 309 E HN 0.399 nan 8.360 nan 0.000 0.457 310 F N -0.011 119.801 119.950 -0.230 0.000 2.084 310 F HA 0.120 4.680 4.527 0.055 0.000 0.296 310 F C 0.449 175.929 175.800 -0.533 0.000 1.111 310 F CA 0.955 58.718 58.000 -0.395 0.000 1.224 310 F CB 0.267 38.977 39.000 -0.484 0.000 0.991 310 F HN 0.064 nan 8.300 nan 0.000 0.471 311 F N 2.392 122.254 119.950 -0.146 0.000 2.359 311 F HA 0.350 4.847 4.527 -0.050 0.000 0.370 311 F C -2.199 173.332 175.800 -0.448 0.000 1.077 311 F CA -3.611 54.103 58.000 -0.476 0.000 1.136 311 F CB 0.204 39.185 39.000 -0.031 0.000 1.387 311 F HN -0.139 nan 8.300 nan 0.000 0.468 312 P HA 0.074 nan 4.420 nan 0.000 0.225 312 P C 0.478 177.817 177.300 0.065 0.000 1.813 312 P CA 0.036 63.013 63.100 -0.206 0.000 1.013 312 P CB -0.024 31.532 31.700 -0.239 0.000 1.961 313 S N 0.296 116.143 115.700 0.244 0.000 2.660 313 S HA 0.321 4.780 4.470 -0.018 0.000 0.223 313 S C 1.159 175.860 174.600 0.169 0.000 0.963 313 S CA 0.207 58.621 58.200 0.357 0.000 0.932 313 S CB -0.936 62.427 63.200 0.273 0.000 0.775 313 S HN 0.580 nan 8.310 nan 0.000 0.531 314 G N 1.315 110.184 108.800 0.115 0.000 2.660 314 G HA2 -0.148 3.801 3.960 -0.018 0.000 0.247 314 G HA3 -0.148 3.801 3.960 -0.018 0.000 0.247 314 G C -0.843 174.087 174.900 0.050 0.000 1.328 314 G CA -0.702 44.439 45.100 0.069 0.000 0.884 314 G HN 0.465 nan 8.290 nan 0.000 0.531 315 E N 0.939 121.161 120.200 0.036 0.000 2.459 315 E HA 0.117 4.456 4.350 -0.018 0.000 0.264 315 E C -1.508 175.111 176.600 0.032 0.000 1.055 315 E CA -0.446 55.970 56.400 0.028 0.000 0.957 315 E CB 0.568 30.281 29.700 0.021 0.000 0.952 315 E HN 0.225 nan 8.360 nan 0.000 0.448 316 P HA -0.161 nan 4.420 nan 0.000 0.223 316 P C 1.027 178.344 177.300 0.027 0.000 1.144 316 P CA 1.255 64.372 63.100 0.028 0.000 0.783 316 P CB 0.120 31.832 31.700 0.020 0.000 0.771 317 S N -2.624 113.090 115.700 0.023 0.000 2.593 317 S HA 0.023 4.483 4.470 -0.018 0.000 0.217 317 S C 0.875 175.487 174.600 0.020 0.000 0.966 317 S CA -0.157 58.055 58.200 0.020 0.000 0.914 317 S CB -1.457 61.752 63.200 0.016 0.000 0.776 317 S HN 0.194 nan 8.310 nan 0.000 0.523 318 T N -0.412 114.156 114.554 0.024 0.000 2.898 318 T HA 0.309 4.648 4.350 -0.018 0.000 0.301 318 T C 0.795 175.504 174.700 0.016 0.000 1.049 318 T CA -0.588 61.523 62.100 0.018 0.000 1.095 318 T CB 1.225 70.106 68.868 0.022 0.000 0.976 318 T HN 0.234 nan 8.240 nan 0.000 0.539 319 K N 0.889 121.292 120.400 0.005 0.000 2.074 319 K HA -0.238 4.072 4.320 -0.018 0.000 0.209 319 K C 1.988 178.589 176.600 0.000 0.000 1.048 319 K CA 2.026 58.314 56.287 0.003 0.000 0.926 319 K CB -0.156 32.338 32.500 -0.010 0.000 0.713 319 K HN 0.752 nan 8.250 nan 0.000 0.444 320 E N -0.077 120.112 120.200 -0.017 0.000 2.051 320 E HA -0.127 4.213 4.350 -0.018 0.000 0.192 320 E C 2.054 178.666 176.600 0.021 0.000 0.991 320 E CA 1.651 58.031 56.400 -0.033 0.000 0.799 320 E CB -0.056 29.603 29.700 -0.069 0.000 0.748 320 E HN 0.173 nan 8.360 nan 0.000 0.449 321 S N 0.027 115.754 115.700 0.045 0.000 2.383 321 S HA -0.073 4.386 4.470 -0.018 0.000 0.227 321 S C 1.812 176.450 174.600 0.063 0.000 1.026 321 S CA 0.824 59.064 58.200 0.067 0.000 0.981 321 S CB -0.094 63.143 63.200 0.061 0.000 0.818 321 S HN 0.179 nan 8.310 nan 0.000 0.472 322 R N 1.018 121.548 120.500 0.051 0.000 2.092 322 R HA 0.025 4.354 4.340 -0.018 0.000 0.231 322 R C 2.515 178.862 176.300 0.079 0.000 1.119 322 R CA 1.186 57.320 56.100 0.055 0.000 0.970 322 R CB -0.405 29.920 30.300 0.043 0.000 0.864 322 R HN 0.391 nan 8.270 nan 0.000 0.440 323 A N 1.142 124.010 122.820 0.080 0.000 1.898 323 A HA -0.086 4.223 4.320 -0.018 0.000 0.216 323 A C 2.153 179.833 177.584 0.161 0.000 1.181 323 A CA 0.950 53.057 52.037 0.118 0.000 0.620 323 A CB -0.409 18.641 19.000 0.083 0.000 0.819 323 A HN 0.149 nan 8.150 nan 0.000 0.442 324 L N -0.482 120.817 121.223 0.125 0.000 2.017 324 L HA -0.189 4.140 4.340 -0.018 0.000 0.208 324 L C 2.124 179.101 176.870 0.179 0.000 1.073 324 L CA 1.480 56.416 54.840 0.159 0.000 0.745 324 L CB -0.707 41.429 42.059 0.129 0.000 0.894 324 L HN 0.294 nan 8.230 nan 0.000 0.432 325 D N 0.063 120.538 120.400 0.124 0.000 2.123 325 D HA -0.195 4.435 4.640 -0.018 0.000 0.196 325 D C 2.043 178.400 176.300 0.096 0.000 0.992 325 D CA 1.069 55.123 54.000 0.090 0.000 0.833 325 D CB -0.212 40.623 40.800 0.058 0.000 0.954 325 D HN 0.125 nan 8.370 nan 0.000 0.455 326 L N -0.177 121.123 121.223 0.129 0.000 2.012 326 L HA -0.146 4.184 4.340 -0.018 0.000 0.210 326 L C 2.080 179.047 176.870 0.161 0.000 1.073 326 L CA 1.546 56.469 54.840 0.139 0.000 0.748 326 L CB -0.759 41.412 42.059 0.187 0.000 0.891 326 L HN -0.050 nan 8.230 nan 0.000 0.431 327 F N 0.054 120.051 119.950 0.078 0.000 2.146 327 F HA -0.052 4.466 4.527 -0.015 0.000 0.298 327 F C 2.341 178.134 175.800 -0.012 0.000 1.096 327 F CA 1.287 59.294 58.000 0.011 0.000 1.275 327 F CB -0.619 38.402 39.000 0.035 0.000 1.008 327 F HN 0.174 nan 8.300 nan 0.000 0.480 328 A N 0.239 123.131 122.820 0.121 0.000 1.883 328 A HA -0.135 4.175 4.320 -0.018 0.000 0.217 328 A C 2.508 180.022 177.584 -0.116 0.000 1.186 328 A CA 1.897 53.932 52.037 -0.003 0.000 0.624 328 A CB -1.809 17.213 19.000 0.037 0.000 0.822 328 A HN 0.483 nan 8.150 nan 0.000 0.444 329 G N -0.359 108.388 108.800 -0.088 0.000 2.418 329 G HA2 -0.094 3.856 3.960 -0.018 0.000 0.217 329 G HA3 -0.094 3.856 3.960 -0.018 0.000 0.217 329 G C 0.876 175.644 174.900 -0.221 0.000 1.158 329 G CA 0.673 45.703 45.100 -0.116 0.000 0.771 329 G HN 0.520 nan 8.290 nan 0.000 0.545 333 K N 1.061 121.386 120.400 -0.125 0.000 2.026 333 K HA -0.101 4.208 4.320 -0.018 0.000 0.208 333 K C 1.627 178.236 176.600 0.015 0.000 1.048 333 K CA 1.804 58.024 56.287 -0.112 0.000 0.929 333 K CB -0.998 31.359 32.500 -0.238 0.000 0.713 333 K HN -0.005 nan 8.250 nan 0.000 0.439 334 F N 0.921 120.858 119.950 -0.022 0.000 2.171 334 F HA -0.065 4.450 4.527 -0.019 0.000 0.300 334 F C 2.428 178.225 175.800 -0.004 0.000 1.090 334 F CA 0.495 58.483 58.000 -0.019 0.000 1.293 334 F CB -0.758 38.216 39.000 -0.044 0.000 1.013 334 F HN -0.041 nan 8.300 nan 0.000 0.486 335 V N -1.167 118.868 119.914 0.202 0.000 2.427 335 V HA -0.235 3.875 4.120 -0.018 0.000 0.248 335 V C 2.296 178.447 176.094 0.094 0.000 1.051 335 V CA 1.966 64.344 62.300 0.131 0.000 1.048 335 V CB -0.881 31.031 31.823 0.148 0.000 0.666 335 V HN 0.261 nan 8.190 nan 0.000 0.456 336 S N 0.608 116.357 115.700 0.081 0.000 2.406 336 S HA -0.123 4.336 4.470 -0.018 0.000 0.228 336 S C 2.077 176.711 174.600 0.057 0.000 1.020 336 S CA 1.443 59.676 58.200 0.055 0.000 0.965 336 S CB -0.191 63.029 63.200 0.034 0.000 0.798 336 S HN 0.800 nan 8.310 nan 0.000 0.488 337 S N 0.188 115.937 115.700 0.082 0.000 2.558 337 S HA 0.358 4.817 4.470 -0.018 0.000 0.217 337 S C 1.529 176.165 174.600 0.061 0.000 0.975 337 S CA 0.681 58.927 58.200 0.075 0.000 0.912 337 S CB 0.046 63.310 63.200 0.108 0.000 0.776 337 S HN 0.705 nan 8.310 nan 0.000 0.526 338 G N 1.679 110.517 108.800 0.063 0.000 2.176 338 G HA2 -0.296 3.654 3.960 -0.018 0.000 0.253 338 G HA3 -0.296 3.654 3.960 -0.018 0.000 0.253 338 G C 0.780 175.688 174.900 0.012 0.000 0.979 338 G CA 0.462 45.582 45.100 0.034 0.000 0.641 338 G HN 0.537 nan 8.290 nan 0.000 0.530 339 K N -0.601 119.810 120.400 0.019 0.000 2.211 339 K HA 0.202 4.511 4.320 -0.018 0.000 0.203 339 K C 1.009 177.545 176.600 -0.107 0.000 1.050 339 K CA 0.840 57.079 56.287 -0.081 0.000 0.945 339 K CB 0.245 32.636 32.500 -0.181 0.000 0.732 339 K HN 0.510 nan 8.250 nan 0.000 0.451 340 I N 0.802 121.360 120.570 -0.020 0.000 2.465 340 I HA 0.173 4.332 4.170 -0.018 0.000 0.291 340 I C -0.767 175.351 176.117 0.002 0.000 1.014 340 I CA -0.678 60.618 61.300 -0.007 0.000 1.093 340 I CB 2.101 40.092 38.000 -0.015 0.000 1.267 340 I HN -0.008 nan 8.210 nan 0.000 0.431 341 E N 5.851 126.036 120.200 -0.024 0.000 2.256 341 E HA 0.452 4.791 4.350 -0.018 0.000 0.268 341 E C -1.804 174.728 176.600 -0.114 0.000 0.877 341 E CA -0.588 55.796 56.400 -0.026 0.000 0.757 341 E CB 1.799 31.476 29.700 -0.038 0.000 1.183 341 E HN 0.300 nan 8.360 nan 0.000 0.418 342 F N 2.809 122.653 119.950 -0.177 0.000 2.421 342 F HA 0.530 5.046 4.527 -0.018 0.000 0.337 342 F C 0.502 176.246 175.800 -0.094 0.000 1.105 342 F CA -0.291 57.606 58.000 -0.171 0.000 1.049 342 F CB 1.454 40.289 39.000 -0.275 0.000 1.139 342 F HN 0.322 nan 8.300 nan 0.000 0.479 343 R N 1.592 122.111 120.500 0.032 0.000 2.808 343 R HA 0.529 4.858 4.340 -0.018 0.000 0.272 343 R C -1.258 175.149 176.300 0.178 0.000 0.995 343 R CA -1.191 54.958 56.100 0.081 0.000 0.917 343 R CB 2.913 33.227 30.300 0.025 0.000 1.217 343 R HN 0.737 nan 8.270 nan 0.000 0.471 344 E N 0.763 121.096 120.200 0.222 0.000 2.336 344 E HA 0.489 4.828 4.350 -0.018 0.000 0.267 344 E C -1.429 175.374 176.600 0.340 0.000 0.906 344 E CA -0.915 55.660 56.400 0.293 0.000 0.781 344 E CB 2.745 32.571 29.700 0.210 0.000 1.261 344 E HN 0.347 nan 8.360 nan 0.000 0.436 345 D N 0.393 121.055 120.400 0.436 0.000 2.886 345 D HA 0.046 4.675 4.640 -0.018 0.000 0.216 345 D C 0.353 176.787 176.300 0.223 0.000 1.256 345 D CA -0.241 53.938 54.000 0.298 0.000 0.844 345 D CB 2.339 43.251 40.800 0.186 0.000 1.669 345 D HN 0.502 nan 8.370 nan 0.000 0.513 346 S N 2.367 118.173 115.700 0.177 0.000 2.442 346 S HA -0.178 4.282 4.470 -0.018 0.000 0.236 346 S C 1.954 176.546 174.600 -0.013 0.000 1.007 346 S CA 0.412 58.653 58.200 0.069 0.000 0.965 346 S CB -0.423 62.798 63.200 0.035 0.000 0.773 346 S HN 0.561 nan 8.310 nan 0.000 0.504 347 F N 1.810 121.628 119.950 -0.220 0.000 2.120 347 F HA -0.082 4.434 4.527 -0.018 0.000 0.300 347 F C 1.726 177.400 175.800 -0.211 0.000 1.095 347 F CA 1.370 59.178 58.000 -0.320 0.000 1.249 347 F CB -0.644 38.061 39.000 -0.491 0.000 0.995 347 F HN 0.229 nan 8.300 nan 0.000 0.480 348 W N 0.018 121.390 121.300 0.121 0.000 2.525 348 W HA -0.061 4.589 4.660 -0.016 0.000 0.259 348 W C 1.957 178.346 176.519 -0.216 0.000 1.253 348 W CA 0.928 58.289 57.345 0.026 0.000 1.262 348 W CB -0.740 28.781 29.460 0.103 0.000 1.122 348 W HN 0.095 nan 8.180 nan 0.000 0.607 349 T N -3.658 110.832 114.554 -0.106 0.000 3.129 349 T HA 0.147 4.487 4.350 -0.018 0.000 0.267 349 T C 0.700 175.396 174.700 -0.007 0.000 1.018 349 T CA 0.139 62.076 62.100 -0.271 0.000 0.903 349 T CB -0.638 68.015 68.868 -0.358 0.000 1.067 349 T HN -0.061 nan 8.240 nan 0.000 0.549 350 T N 0.016 114.472 114.554 -0.163 0.000 2.824 350 T HA 0.288 4.628 4.350 -0.018 0.000 0.277 350 T C 1.238 175.738 174.700 -0.333 0.000 0.975 350 T CA -0.472 61.420 62.100 -0.347 0.000 0.966 350 T CB 1.167 69.700 68.868 -0.557 0.000 1.054 350 T HN 0.243 nan 8.240 nan 0.000 0.533 351 E N 0.312 120.183 120.200 -0.547 0.000 2.482 351 E HA -0.006 4.334 4.350 -0.018 0.000 0.196 351 E C 0.394 176.847 176.600 -0.245 0.000 1.047 351 E CA 0.067 56.275 56.400 -0.321 0.000 0.869 351 E CB -0.366 29.159 29.700 -0.292 0.000 0.836 351 E HN 0.654 nan 8.360 nan 0.000 0.520 352 L N 3.735 124.760 121.223 -0.328 0.000 2.462 352 L HA 0.018 4.347 4.340 -0.018 0.000 0.272 352 L C 0.623 177.388 176.870 -0.175 0.000 1.166 352 L CA -0.296 54.413 54.840 -0.218 0.000 0.880 352 L CB 0.134 42.050 42.059 -0.240 0.000 1.142 352 L HN 0.097 nan 8.230 nan 0.000 0.473 353 D N 1.680 122.033 120.400 -0.079 0.000 2.398 353 D HA -0.063 4.566 4.640 -0.018 0.000 0.247 353 D C 0.357 176.780 176.300 0.205 0.000 1.227 353 D CA -0.054 53.880 54.000 -0.109 0.000 0.980 353 D CB 0.470 41.173 40.800 -0.161 0.000 1.106 353 D HN 0.289 nan 8.370 nan 0.000 0.493 354 Y N -1.498 118.942 120.300 0.234 0.000 2.490 354 Y HA 0.125 4.664 4.550 -0.019 0.000 0.281 354 Y C 1.194 177.292 175.900 0.330 0.000 1.174 354 Y CA -1.144 57.144 58.100 0.314 0.000 1.295 354 Y CB -0.623 37.959 38.460 0.204 0.000 1.062 354 Y HN 0.403 nan 8.280 nan 0.000 0.522 355 W N 0.318 121.706 121.300 0.148 0.000 2.468 355 W HA -0.094 4.555 4.660 -0.018 0.000 0.262 355 W C 1.102 177.678 176.519 0.094 0.000 1.241 355 W CA 0.687 58.073 57.345 0.070 0.000 1.232 355 W CB -1.160 28.322 29.460 0.037 0.000 1.124 355 W HN 0.163 nan 8.180 nan 0.000 0.597 356 N N -0.313 118.631 118.700 0.406 0.000 2.398 356 N HA 0.065 4.794 4.740 -0.018 0.000 0.188 356 N C 0.457 176.116 175.510 0.248 0.000 1.122 356 N CA 0.100 53.350 53.050 0.334 0.000 0.866 356 N CB -0.132 38.607 38.487 0.420 0.000 0.970 356 N HN -0.061 nan 8.380 nan 0.000 0.462 357 L N 1.451 122.820 121.223 0.244 0.000 2.376 357 L HA 0.165 4.495 4.340 -0.018 0.000 0.250 357 L C -0.528 176.314 176.870 -0.047 0.000 1.335 357 L CA 0.100 54.960 54.840 0.033 0.000 1.214 357 L CB -0.614 41.508 42.059 0.104 0.000 1.395 357 L HN 0.173 nan 8.230 nan 0.000 0.424 358 D N 0.044 120.345 120.400 -0.165 0.000 2.654 358 D HA 0.348 4.977 4.640 -0.018 0.000 0.231 358 D C 0.520 176.622 176.300 -0.330 0.000 1.239 358 D CA -0.237 53.503 54.000 -0.434 0.000 0.790 358 D CB 1.471 42.134 40.800 -0.228 0.000 1.480 358 D HN 0.081 nan 8.370 nan 0.000 0.442 359 A N 1.847 124.420 122.820 -0.411 0.000 2.125 359 A HA -0.147 4.163 4.320 -0.018 0.000 0.219 359 A C 1.515 179.045 177.584 -0.090 0.000 1.156 359 A CA 1.813 53.758 52.037 -0.153 0.000 0.671 359 A CB -0.812 18.131 19.000 -0.095 0.000 0.794 359 A HN 0.649 nan 8.150 nan 0.000 0.459 360 N N -0.168 118.477 118.700 -0.092 0.000 2.463 360 N HA -0.059 4.670 4.740 -0.018 0.000 0.181 360 N C 0.422 175.928 175.510 -0.007 0.000 1.078 360 N CA 0.554 53.582 53.050 -0.038 0.000 0.902 360 N CB -0.162 38.311 38.487 -0.024 0.000 0.970 360 N HN 0.275 nan 8.380 nan 0.000 0.451 361 E N 1.189 121.387 120.200 -0.003 0.000 1.893 361 E HA 0.071 4.410 4.350 -0.018 0.000 0.269 361 E C -0.025 176.575 176.600 0.000 0.000 1.129 361 E CA -0.044 56.381 56.400 0.041 0.000 0.904 361 E CB 0.114 29.875 29.700 0.101 0.000 1.077 361 E HN 0.443 nan 8.360 nan 0.000 0.407 362 T N 0.431 114.967 114.554 -0.030 0.000 3.105 362 T HA 0.259 4.599 4.350 -0.018 0.000 0.253 362 T C 1.014 175.644 174.700 -0.117 0.000 1.047 362 T CA -0.082 61.984 62.100 -0.057 0.000 0.944 362 T CB 0.282 69.120 68.868 -0.050 0.000 1.016 362 T HN 0.193 nan 8.240 nan 0.000 0.544 363 K N -0.392 119.871 120.400 -0.228 0.000 2.424 363 K HA 0.254 4.563 4.320 -0.018 0.000 0.198 363 K C -0.072 176.154 176.600 -0.624 0.000 1.190 363 K CA 0.205 56.163 56.287 -0.548 0.000 0.935 363 K CB 0.613 32.505 32.500 -1.013 0.000 1.087 363 K HN 0.318 nan 8.250 nan 0.000 0.524 364 Y N 0.094 120.425 120.300 0.052 0.000 2.719 364 Y HA 0.282 4.821 4.550 -0.017 0.000 0.251 364 Y C -0.318 175.552 175.900 -0.049 0.000 1.159 364 Y CA -0.496 57.569 58.100 -0.058 0.000 1.166 364 Y CB -0.357 38.095 38.460 -0.014 0.000 1.219 364 Y HN 0.201 nan 8.280 nan 0.000 0.551 365 H N -3.724 115.384 119.070 0.064 0.000 3.829 365 H HA -0.189 4.356 4.556 -0.018 0.000 0.153 365 H C 2.003 177.126 175.328 -0.342 0.000 0.816 365 H CA -0.004 55.987 56.048 -0.095 0.000 1.249 365 H CB -1.232 28.484 29.762 -0.076 0.000 0.854 365 H HN 0.517 nan 8.280 nan 0.000 0.467 366 G N 0.462 109.108 108.800 -0.256 0.000 2.440 366 G HA2 -0.323 3.627 3.960 -0.018 0.000 0.218 366 G HA3 -0.323 3.627 3.960 -0.018 0.000 0.218 366 G C 1.697 176.413 174.900 -0.306 0.000 1.154 366 G CA 1.458 46.196 45.100 -0.603 0.000 0.767 366 G HN 0.445 nan 8.290 nan 0.000 0.552 367 S N 0.005 115.627 115.700 -0.130 0.000 2.383 367 S HA -0.004 4.455 4.470 -0.018 0.000 0.227 367 S C 2.425 176.999 174.600 -0.044 0.000 1.026 367 S CA 0.896 59.062 58.200 -0.056 0.000 0.981 367 S CB -0.262 62.916 63.200 -0.036 0.000 0.818 367 S HN 0.379 nan 8.310 nan 0.000 0.472 368 I N 1.211 121.728 120.570 -0.089 0.000 2.179 368 I HA -0.188 3.971 4.170 -0.018 0.000 0.242 368 I C 2.227 178.269 176.117 -0.124 0.000 1.088 368 I CA 1.196 62.436 61.300 -0.100 0.000 1.357 368 I CB -0.402 37.520 38.000 -0.129 0.000 1.051 368 I HN 0.305 nan 8.210 nan 0.000 0.409 369 L N -0.156 120.945 121.223 -0.204 0.000 2.056 369 L HA -0.254 4.075 4.340 -0.018 0.000 0.207 369 L C 2.794 179.572 176.870 -0.154 0.000 1.078 369 L CA 1.379 56.086 54.840 -0.222 0.000 0.749 369 L CB -0.997 40.793 42.059 -0.449 0.000 0.901 369 L HN 0.414 nan 8.230 nan 0.000 0.433 370 H N 1.109 120.049 119.070 -0.216 0.000 2.352 370 H HA -0.232 4.314 4.556 -0.018 0.000 0.299 370 H C 2.239 177.508 175.328 -0.099 0.000 1.097 370 H CA 2.071 58.035 56.048 -0.141 0.000 1.311 370 H CB 0.177 29.863 29.762 -0.126 0.000 1.377 370 H HN 0.252 nan 8.280 nan 0.000 0.504 371 K N 0.112 120.406 120.400 -0.177 0.000 2.057 371 K HA -0.170 4.139 4.320 -0.018 0.000 0.207 371 K C 1.984 178.467 176.600 -0.195 0.000 1.049 371 K CA 1.887 58.053 56.287 -0.201 0.000 0.931 371 K CB -0.112 32.350 32.500 -0.065 0.000 0.714 371 K HN 0.247 nan 8.250 nan 0.000 0.440 372 D N 0.382 120.698 120.400 -0.141 0.000 2.117 372 D HA -0.109 4.520 4.640 -0.018 0.000 0.198 372 D C 1.920 178.151 176.300 -0.115 0.000 0.982 372 D CA 0.943 54.883 54.000 -0.100 0.000 0.828 372 D CB 0.052 40.820 40.800 -0.052 0.000 0.967 372 D HN 0.207 nan 8.370 nan 0.000 0.464 373 L N 0.090 121.224 121.223 -0.148 0.000 2.275 373 L HA -0.081 4.248 4.340 -0.018 0.000 0.215 373 L C 2.424 179.193 176.870 -0.170 0.000 1.119 373 L CA 0.621 55.376 54.840 -0.142 0.000 0.790 373 L CB -0.400 41.579 42.059 -0.134 0.000 0.919 373 L HN 0.132 nan 8.230 nan 0.000 0.443 374 Q N 0.319 119.964 119.800 -0.258 0.000 2.234 374 Q HA -0.225 4.105 4.340 -0.018 0.000 0.206 374 Q C 1.796 177.713 176.000 -0.139 0.000 0.980 374 Q CA 1.301 56.966 55.803 -0.231 0.000 0.869 374 Q CB -0.023 28.538 28.738 -0.295 0.000 0.912 374 Q HN 0.509 nan 8.270 nan 0.000 0.436 375 K N 0.039 120.367 120.400 -0.120 0.000 2.418 375 K HA 0.057 4.367 4.320 -0.018 0.000 0.195 375 K C 0.773 177.329 176.600 -0.073 0.000 1.035 375 K CA -0.109 56.128 56.287 -0.085 0.000 1.003 375 K CB 0.313 32.769 32.500 -0.073 0.000 0.793 375 K HN -0.089 nan 8.250 nan 0.000 0.494 376 S N 0.885 116.537 115.700 -0.081 0.000 2.565 376 S HA 0.074 4.533 4.470 -0.018 0.000 0.276 376 S C 0.609 175.170 174.600 -0.065 0.000 1.326 376 S CA -0.599 57.555 58.200 -0.076 0.000 1.045 376 S CB 0.659 63.803 63.200 -0.094 0.000 0.918 376 S HN 0.165 nan 8.310 nan 0.000 0.505 377 N N 1.802 120.467 118.700 -0.058 0.000 2.331 377 N HA 0.166 4.895 4.740 -0.018 0.000 0.180 377 N C -0.517 174.983 175.510 -0.017 0.000 1.019 377 N CA 0.515 53.543 53.050 -0.037 0.000 0.881 377 N CB -0.042 38.421 38.487 -0.040 0.000 0.972 377 N HN 0.403 nan 8.380 nan 0.000 0.435 378 L N -0.053 121.140 121.223 -0.050 0.000 2.737 378 L HA 0.312 4.642 4.340 -0.018 0.000 0.261 378 L C -1.798 174.982 176.870 -0.149 0.000 0.949 378 L CA -0.464 54.349 54.840 -0.043 0.000 0.952 378 L CB 1.480 43.539 42.059 0.000 0.000 1.337 378 L HN -0.304 nan 8.230 nan 0.000 0.430 379 V N 6.351 126.176 119.914 -0.149 0.000 2.333 379 V HA 0.451 4.561 4.120 -0.018 0.000 0.274 379 V C 0.390 176.286 176.094 -0.329 0.000 1.028 379 V CA -0.281 61.837 62.300 -0.302 0.000 0.851 379 V CB 1.167 32.818 31.823 -0.288 0.000 1.000 379 V HN 0.555 nan 8.190 nan 0.000 0.456 380 I N 5.532 125.804 120.570 -0.496 0.000 2.312 380 I HA 0.355 4.514 4.170 -0.018 0.000 0.291 380 I C -0.563 175.321 176.117 -0.388 0.000 1.031 380 I CA -0.039 61.033 61.300 -0.381 0.000 1.293 380 I CB 0.758 38.391 38.000 -0.610 0.000 1.403 380 I HN 0.415 nan 8.210 nan 0.000 0.484 381 F N 6.268 126.182 119.950 -0.060 0.000 2.391 381 F HA 0.334 4.849 4.527 -0.019 0.000 0.359 381 F C 0.506 176.339 175.800 0.056 0.000 1.122 381 F CA -0.686 57.324 58.000 0.018 0.000 1.120 381 F CB 0.770 39.848 39.000 0.130 0.000 1.142 381 F HN 0.256 nan 8.300 nan 0.000 0.483 382 K N 2.843 123.353 120.400 0.183 0.000 2.227 382 K HA 0.633 4.942 4.320 -0.018 0.000 0.280 382 K C 0.478 177.182 176.600 0.173 0.000 1.041 382 K CA -0.089 56.291 56.287 0.154 0.000 0.905 382 K CB 1.055 33.637 32.500 0.138 0.000 1.068 382 K HN 0.863 nan 8.250 nan 0.000 0.470 383 G N 2.730 111.608 108.800 0.130 0.000 2.728 383 G HA2 -0.288 3.661 3.960 -0.018 0.000 0.294 383 G HA3 -0.288 3.661 3.960 -0.018 0.000 0.294 383 G C 0.519 175.489 174.900 0.117 0.000 1.342 383 G CA 0.123 45.283 45.100 0.100 0.000 0.866 383 G HN 0.599 nan 8.290 nan 0.000 0.534 384 D N -1.157 119.288 120.400 0.075 0.000 2.103 384 D HA 0.026 4.655 4.640 -0.018 0.000 0.199 384 D C 2.604 178.969 176.300 0.108 0.000 0.978 384 D CA 1.632 55.667 54.000 0.059 0.000 0.829 384 D CB -0.047 40.758 40.800 0.009 0.000 0.981 384 D HN 0.477 nan 8.370 nan 0.000 0.464 385 L N 0.854 122.125 121.223 0.080 0.000 2.046 385 L HA -0.092 4.237 4.340 -0.018 0.000 0.208 385 L C 1.517 178.445 176.870 0.096 0.000 1.077 385 L CA 1.836 56.705 54.840 0.047 0.000 0.747 385 L CB -0.899 41.187 42.059 0.045 0.000 0.896 385 L HN 0.086 nan 8.230 nan 0.000 0.432 386 N N -2.121 116.705 118.700 0.211 0.000 2.166 386 N HA -0.271 4.458 4.740 -0.018 0.000 0.186 386 N C 1.755 177.418 175.510 0.256 0.000 1.019 386 N CA 1.459 54.711 53.050 0.337 0.000 0.856 386 N CB -0.344 38.453 38.487 0.517 0.000 0.993 386 N HN 0.473 nan 8.380 nan 0.000 0.426 387 Y N 1.810 122.186 120.300 0.127 0.000 2.242 387 Y HA -0.050 4.490 4.550 -0.017 0.000 0.291 387 Y C 2.117 178.060 175.900 0.073 0.000 1.137 387 Y CA 1.277 59.460 58.100 0.139 0.000 1.181 387 Y CB 0.056 38.594 38.460 0.130 0.000 0.989 387 Y HN -0.092 nan 8.280 nan 0.000 0.527 388 R N 0.346 120.945 120.500 0.165 0.000 2.083 388 R HA -0.168 4.161 4.340 -0.018 0.000 0.237 388 R C 2.244 178.465 176.300 -0.131 0.000 1.137 388 R CA 1.989 58.088 56.100 -0.002 0.000 0.951 388 R CB -0.251 29.986 30.300 -0.104 0.000 0.851 388 R HN 0.312 nan 8.270 nan 0.000 0.434 389 K N 0.541 120.800 120.400 -0.235 0.000 2.148 389 K HA -0.070 4.239 4.320 -0.018 0.000 0.204 389 K C 2.104 178.527 176.600 -0.294 0.000 1.050 389 K CA 0.956 56.962 56.287 -0.469 0.000 0.942 389 K CB -0.084 31.725 32.500 -1.151 0.000 0.724 389 K HN 0.150 nan 8.250 nan 0.000 0.446 390 L N 0.718 121.847 121.223 -0.157 0.000 2.131 390 L HA -0.155 4.174 4.340 -0.018 0.000 0.210 390 L C 2.341 179.179 176.870 -0.053 0.000 1.092 390 L CA 1.547 56.338 54.840 -0.081 0.000 0.759 390 L CB -0.613 41.316 42.059 -0.215 0.000 0.903 390 L HN 0.336 nan 8.230 nan 0.000 0.435 391 T N -4.584 109.894 114.554 -0.126 0.000 3.069 391 T HA 0.292 4.631 4.350 -0.018 0.000 0.252 391 T C 1.425 176.220 174.700 0.157 0.000 1.053 391 T CA 0.352 62.461 62.100 0.015 0.000 0.964 391 T CB 0.714 69.531 68.868 -0.085 0.000 1.005 391 T HN 0.425 nan 8.240 nan 0.000 0.532 392 G N 1.916 110.660 108.800 -0.094 0.000 2.184 392 G HA2 -0.319 3.630 3.960 -0.018 0.000 0.264 392 G HA3 -0.319 3.630 3.960 -0.018 0.000 0.264 392 G C 0.245 175.064 174.900 -0.135 0.000 0.975 392 G CA 0.494 45.432 45.100 -0.269 0.000 0.642 392 G HN 0.761 nan 8.290 nan 0.000 0.536 393 D N -1.173 119.221 120.400 -0.011 0.000 2.772 393 D HA -0.162 4.467 4.640 -0.018 0.000 0.233 393 D C 0.855 177.255 176.300 0.167 0.000 1.143 393 D CA 1.687 55.737 54.000 0.083 0.000 0.700 393 D CB -0.589 40.203 40.800 -0.013 0.000 1.076 393 D HN 0.948 nan 8.370 nan 0.000 0.430 394 R N -0.162 120.358 120.500 0.033 0.000 2.596 394 R HA 0.419 4.748 4.340 -0.018 0.000 0.267 394 R C 0.779 176.889 176.300 -0.317 0.000 1.026 394 R CA -0.755 55.148 56.100 -0.327 0.000 1.087 394 R CB 0.715 30.510 30.300 -0.841 0.000 1.132 394 R HN -0.039 nan 8.270 nan 0.000 0.531 395 K N 1.564 121.602 120.400 -0.603 0.000 3.277 395 K HA 0.046 4.355 4.320 -0.018 0.000 0.280 395 K C -0.758 175.730 176.600 -0.187 0.000 1.182 395 K CA -0.031 55.945 56.287 -0.518 0.000 1.219 395 K CB -0.012 32.103 32.500 -0.642 0.000 1.373 395 K HN 0.301 nan 8.250 nan 0.000 0.392 396 W N 1.913 123.227 121.300 0.024 0.000 2.193 396 W HA 0.049 4.698 4.660 -0.019 0.000 0.338 396 W C -1.705 174.873 176.519 0.097 0.000 1.310 396 W CA -1.857 55.527 57.345 0.065 0.000 1.243 396 W CB -0.251 29.267 29.460 0.097 0.000 1.165 396 W HN 0.128 nan 8.180 nan 0.000 0.566 397 P HA -0.017 nan 4.420 nan 0.000 0.267 397 P C 0.458 177.920 177.300 0.270 0.000 1.200 397 P CA 0.193 63.444 63.100 0.252 0.000 0.772 397 P CB 0.593 32.416 31.700 0.204 0.000 0.855 398 R N 0.695 121.337 120.500 0.236 0.000 2.316 398 R HA -0.029 4.301 4.340 -0.018 0.000 0.202 398 R C 1.263 177.686 176.300 0.206 0.000 1.029 398 R CA 1.317 57.561 56.100 0.240 0.000 1.018 398 R CB -0.526 29.919 30.300 0.242 0.000 0.888 398 R HN 0.608 nan 8.270 nan 0.000 0.471 399 T N -2.947 111.712 114.554 0.174 0.000 3.107 399 T HA 0.063 4.402 4.350 -0.018 0.000 0.249 399 T C 0.757 175.531 174.700 0.123 0.000 1.096 399 T CA -0.231 61.952 62.100 0.139 0.000 1.012 399 T CB 0.158 69.094 68.868 0.114 0.000 0.977 399 T HN -0.149 nan 8.240 nan 0.000 0.527 400 T N 3.549 118.183 114.554 0.133 0.000 2.905 400 T HA 0.406 4.745 4.350 -0.018 0.000 0.299 400 T C 0.643 175.353 174.700 0.017 0.000 1.024 400 T CA 0.069 62.207 62.100 0.064 0.000 1.151 400 T CB 0.239 69.123 68.868 0.025 0.000 0.987 400 T HN 0.746 nan 8.240 nan 0.000 0.535 401 K N 3.488 123.883 120.400 -0.008 0.000 2.489 401 K HA -0.033 4.276 4.320 -0.018 0.000 0.278 401 K C 1.130 177.725 176.600 -0.008 0.000 1.000 401 K CA -0.152 56.146 56.287 0.018 0.000 1.012 401 K CB -0.330 32.169 32.500 -0.001 0.000 0.903 401 K HN 0.971 nan 8.250 nan 0.000 0.485 402 W N 1.481 122.714 121.300 -0.111 0.000 2.318 402 W HA -0.268 4.381 4.660 -0.018 0.000 0.313 402 W C 1.214 177.616 176.519 -0.195 0.000 1.221 402 W CA 2.255 59.517 57.345 -0.138 0.000 1.266 402 W CB 0.173 29.600 29.460 -0.056 0.000 1.150 402 W HN 0.917 nan 8.180 nan 0.000 0.496 403 E N -0.210 119.898 120.200 -0.153 0.000 2.118 403 E HA -0.189 4.151 4.350 -0.018 0.000 0.195 403 E C 2.100 178.457 176.600 -0.405 0.000 0.992 403 E CA 2.498 58.716 56.400 -0.303 0.000 0.804 403 E CB -0.862 28.755 29.700 -0.138 0.000 0.741 403 E HN 0.106 nan 8.360 nan 0.000 0.458 404 T N 0.080 114.420 114.554 -0.356 0.000 2.737 404 T HA -0.097 4.243 4.350 -0.018 0.000 0.265 404 T C 1.913 176.225 174.700 -0.646 0.000 1.038 404 T CA 1.240 63.096 62.100 -0.405 0.000 1.144 404 T CB -0.332 68.353 68.868 -0.305 0.000 0.866 404 T HN 0.294 nan 8.240 nan 0.000 0.434 405 A N 1.740 124.032 122.820 -0.880 0.000 2.019 405 A HA -0.003 4.306 4.320 -0.018 0.000 0.219 405 A C 2.122 179.448 177.584 -0.429 0.000 1.164 405 A CA 1.288 52.646 52.037 -1.131 0.000 0.644 405 A CB -0.815 17.554 19.000 -1.052 0.000 0.805 405 A HN 0.755 nan 8.150 nan 0.000 0.449 406 I N -4.418 115.752 120.570 -0.667 0.000 3.875 406 I HA 0.448 4.608 4.170 -0.018 0.000 0.329 406 I C 1.151 176.658 176.117 -1.016 0.000 1.295 406 I CA 0.315 61.239 61.300 -0.626 0.000 1.129 406 I CB -0.681 36.779 38.000 -0.900 0.000 1.008 406 I HN 0.360 nan 8.210 nan 0.000 0.413 407 G N 3.377 111.421 108.800 -1.260 0.000 2.622 407 G HA2 -0.334 3.616 3.960 -0.018 0.000 0.307 407 G HA3 -0.334 3.616 3.960 -0.018 0.000 0.307 407 G C -1.101 173.186 174.900 -1.022 0.000 1.226 407 G CA 0.531 44.513 45.100 -1.863 0.000 0.997 407 G HN 0.344 nan 8.290 nan 0.000 0.551 408 P HA 0.040 nan 4.420 nan 0.000 0.225 408 P C 2.057 179.145 177.300 -0.354 0.000 1.148 408 P CA 1.232 64.059 63.100 -0.454 0.000 0.779 408 P CB -0.117 31.394 31.700 -0.316 0.000 0.780 409 L N -0.896 120.084 121.223 -0.405 0.000 2.456 409 L HA -0.029 4.301 4.340 -0.018 0.000 0.224 409 L C 2.442 179.152 176.870 -0.266 0.000 1.148 409 L CA 0.770 55.451 54.840 -0.265 0.000 0.825 409 L CB -0.757 41.149 42.059 -0.255 0.000 0.937 409 L HN -0.031 nan 8.230 nan 0.000 0.450 410 A N -0.290 122.329 122.820 -0.335 0.000 2.067 410 A HA -0.092 4.218 4.320 -0.018 0.000 0.217 410 A C 1.972 179.451 177.584 -0.175 0.000 1.156 410 A CA 1.751 53.630 52.037 -0.262 0.000 0.683 410 A CB -0.328 18.496 19.000 -0.293 0.000 0.808 410 A HN 0.460 nan 8.150 nan 0.000 0.455 411 T N -3.717 110.737 114.554 -0.167 0.000 3.130 411 T HA 0.065 4.404 4.350 -0.018 0.000 0.288 411 T C 0.505 175.162 174.700 -0.072 0.000 0.936 411 T CA 0.255 62.288 62.100 -0.112 0.000 0.897 411 T CB -0.527 68.270 68.868 -0.118 0.000 1.178 411 T HN 0.462 nan 8.240 nan 0.000 0.543 412 N N 1.512 120.180 118.700 -0.053 0.000 2.251 412 N HA 0.364 5.094 4.740 -0.018 0.000 0.217 412 N C 1.355 176.962 175.510 0.162 0.000 1.124 412 N CA 0.196 53.274 53.050 0.047 0.000 0.843 412 N CB 0.007 38.482 38.487 -0.020 0.000 1.024 412 N HN 0.564 nan 8.380 nan 0.000 0.501 413 G N -0.088 108.733 108.800 0.035 0.000 2.141 413 G HA2 -0.213 3.736 3.960 -0.018 0.000 0.231 413 G HA3 -0.213 3.736 3.960 -0.018 0.000 0.231 413 G C -0.403 174.467 174.900 -0.049 0.000 0.984 413 G CA -0.004 45.090 45.100 -0.010 0.000 0.660 413 G HN 0.368 nan 8.290 nan 0.000 0.525 414 I N 1.751 122.303 120.570 -0.029 0.000 2.336 414 I HA 0.358 4.517 4.170 -0.018 0.000 0.292 414 I C 0.281 176.363 176.117 -0.058 0.000 0.991 414 I CA -0.551 60.725 61.300 -0.041 0.000 1.227 414 I CB 1.767 39.777 38.000 0.016 0.000 1.366 414 I HN -0.007 nan 8.210 nan 0.000 0.466 415 T N 5.026 119.540 114.554 -0.067 0.000 2.728 415 T HA 0.350 4.689 4.350 -0.018 0.000 0.296 415 T C 0.002 174.645 174.700 -0.095 0.000 0.940 415 T CA -0.523 61.506 62.100 -0.119 0.000 1.013 415 T CB 0.572 69.418 68.868 -0.037 0.000 0.912 415 T HN 0.724 nan 8.240 nan 0.000 0.484 416 S N 3.277 118.874 115.700 -0.172 0.000 2.568 416 S HA 0.826 5.286 4.470 -0.018 0.000 0.293 416 S C -1.194 173.433 174.600 0.045 0.000 1.089 416 S CA -1.029 57.203 58.200 0.054 0.000 0.945 416 S CB 1.739 65.077 63.200 0.229 0.000 1.077 416 S HN 0.470 nan 8.310 nan 0.000 0.485 417 L N 1.870 123.219 121.223 0.210 0.000 2.482 417 L HA 0.633 4.963 4.340 -0.018 0.000 0.269 417 L C -0.468 176.550 176.870 0.247 0.000 0.967 417 L CA -0.038 54.930 54.840 0.214 0.000 0.851 417 L CB 2.011 44.189 42.059 0.199 0.000 1.242 417 L HN 0.906 nan 8.230 nan 0.000 0.404 418 S N 5.836 121.665 115.700 0.216 0.000 2.452 418 S HA 0.607 5.066 4.470 -0.018 0.000 0.284 418 S C -0.522 174.130 174.600 0.086 0.000 1.171 418 S CA -0.523 57.819 58.200 0.236 0.000 1.064 418 S CB 0.138 63.522 63.200 0.306 0.000 0.967 418 S HN 0.593 nan 8.310 nan 0.000 0.484 419 L N 6.561 127.832 121.223 0.081 0.000 2.297 419 L HA 0.532 4.862 4.340 -0.018 0.000 0.277 419 L C 0.487 177.331 176.870 -0.045 0.000 1.040 419 L CA -0.430 54.395 54.840 -0.026 0.000 0.867 419 L CB 0.586 42.627 42.059 -0.030 0.000 1.244 419 L HN 0.518 nan 8.230 nan 0.000 0.433 420 R N 2.368 122.790 120.500 -0.129 0.000 2.388 420 R HA 0.368 4.697 4.340 -0.018 0.000 0.314 420 R C -0.868 175.272 176.300 -0.267 0.000 0.959 420 R CA -0.403 55.594 56.100 -0.172 0.000 0.851 420 R CB 1.708 31.834 30.300 -0.289 0.000 1.168 420 R HN 0.393 nan 8.270 nan 0.000 0.472 421 T N 3.934 118.363 114.554 -0.209 0.000 2.870 421 T HA 0.092 4.432 4.350 -0.018 0.000 0.300 421 T C 0.184 174.797 174.700 -0.145 0.000 0.989 421 T CA 0.146 62.141 62.100 -0.175 0.000 1.139 421 T CB 0.141 68.990 68.868 -0.032 0.000 0.920 421 T HN 0.552 nan 8.240 nan 0.000 0.537 422 C N 5.218 124.443 119.300 -0.125 0.000 2.540 422 C HA 0.267 4.717 4.460 -0.018 0.000 0.377 422 C C 1.375 176.253 174.990 -0.186 0.000 1.274 422 C CA -0.556 58.338 59.018 -0.205 0.000 1.718 422 C CB -1.281 26.343 27.740 -0.194 0.000 2.391 422 C HN 0.866 nan 8.230 nan 0.000 0.565 423 K N 1.721 122.006 120.400 -0.192 0.000 2.860 423 K HA 0.517 4.827 4.320 -0.018 0.000 0.204 423 K C -0.197 176.313 176.600 -0.150 0.000 1.127 423 K CA 0.045 56.220 56.287 -0.186 0.000 1.050 423 K CB 0.735 33.205 32.500 -0.050 0.000 0.745 423 K HN 0.740 nan 8.250 nan 0.000 0.459 424 A N -0.019 122.688 122.820 -0.188 0.000 2.601 424 A HA 0.288 4.597 4.320 -0.018 0.000 0.291 424 A C -0.807 176.665 177.584 -0.187 0.000 1.075 424 A CA -0.683 51.346 52.037 -0.015 0.000 0.671 424 A CB 0.889 19.871 19.000 -0.031 0.000 1.277 424 A HN 0.107 nan 8.150 nan 0.000 0.417 425 D N -0.274 120.001 120.400 -0.210 0.000 2.178 425 D HA 0.006 4.636 4.640 -0.018 0.000 0.201 425 D C 0.990 177.104 176.300 -0.311 0.000 0.980 425 D CA 1.503 55.227 54.000 -0.460 0.000 0.842 425 D CB 0.015 40.254 40.800 -0.934 0.000 0.948 425 D HN 0.367 nan 8.370 nan 0.000 0.472 426 V N 0.471 120.274 119.914 -0.185 0.000 2.599 426 V HA 0.133 4.242 4.120 -0.018 0.000 0.300 426 V C -0.510 175.738 176.094 0.258 0.000 1.034 426 V CA 0.387 62.834 62.300 0.246 0.000 1.115 426 V CB 1.055 33.092 31.823 0.357 0.000 0.934 426 V HN 0.136 nan 8.190 nan 0.000 0.485 427 Q N 4.902 124.902 119.800 0.333 0.000 2.364 427 Q HA 0.614 4.943 4.340 -0.018 0.000 0.257 427 Q C -1.316 174.890 176.000 0.343 0.000 0.956 427 Q CA -0.143 55.832 55.803 0.287 0.000 0.924 427 Q CB 2.058 30.813 28.738 0.029 0.000 1.413 427 Q HN 1.025 nan 8.270 nan 0.000 0.418 428 V N 0.087 120.235 119.914 0.391 0.000 3.156 428 V HA 1.021 5.130 4.120 -0.018 0.000 0.310 428 V C 0.382 176.643 176.094 0.278 0.000 1.234 428 V CA -0.345 62.134 62.300 0.299 0.000 1.065 428 V CB 1.246 33.190 31.823 0.201 0.000 1.088 428 V HN 1.657 nan 8.190 nan 0.000 0.451 429 A N -0.019 122.931 122.820 0.216 0.000 2.899 429 A HA -0.144 4.166 4.320 -0.018 0.000 0.257 429 A C 0.131 177.797 177.584 0.136 0.000 1.335 429 A CA 1.345 53.490 52.037 0.179 0.000 0.924 429 A CB -2.642 16.479 19.000 0.202 0.000 1.105 429 A HN 1.162 nan 8.150 nan 0.000 0.765 430 L N -0.251 121.061 121.223 0.150 0.000 2.436 430 L HA 0.413 4.743 4.340 -0.018 0.000 0.265 430 L C -1.761 175.164 176.870 0.090 0.000 1.168 430 L CA -2.014 52.901 54.840 0.125 0.000 0.815 430 L CB 0.179 42.335 42.059 0.162 0.000 1.109 430 L HN 0.086 nan 8.230 nan 0.000 0.462 431 P HA 0.057 nan 4.420 nan 0.000 0.272 431 P C -0.701 176.625 177.300 0.043 0.000 1.223 431 P CA -0.495 62.633 63.100 0.045 0.000 0.784 431 P CB 0.385 32.100 31.700 0.026 0.000 0.923 432 E N 1.140 121.366 120.200 0.042 0.000 2.529 432 E HA 0.097 4.436 4.350 -0.018 0.000 0.259 432 E C 1.563 178.178 176.600 0.024 0.000 0.966 432 E CA 1.602 58.027 56.400 0.041 0.000 0.937 432 E CB -0.276 29.447 29.700 0.038 0.000 0.923 432 E HN 0.807 nan 8.360 nan 0.000 0.468 433 G N 2.511 111.326 108.800 0.026 0.000 2.253 433 G HA2 -0.352 3.597 3.960 -0.018 0.000 0.251 433 G HA3 -0.352 3.597 3.960 -0.018 0.000 0.251 433 G C 0.856 175.739 174.900 -0.027 0.000 0.998 433 G CA 0.409 45.513 45.100 0.006 0.000 0.621 433 G HN 0.496 nan 8.290 nan 0.000 0.524 434 L N 1.509 122.709 121.223 -0.039 0.000 2.046 434 L HA 0.168 4.497 4.340 -0.018 0.000 0.208 434 L C 2.180 178.931 176.870 -0.199 0.000 1.077 434 L CA 3.074 57.840 54.840 -0.124 0.000 0.747 434 L CB -0.663 41.328 42.059 -0.113 0.000 0.896 434 L HN 0.322 nan 8.230 nan 0.000 0.432 435 D N -0.585 119.790 120.400 -0.042 0.000 2.104 435 D HA -0.193 4.436 4.640 -0.018 0.000 0.194 435 D C 2.137 178.438 176.300 0.002 0.000 0.994 435 D CA 1.499 55.540 54.000 0.068 0.000 0.830 435 D CB -0.035 40.912 40.800 0.245 0.000 0.959 435 D HN 0.430 nan 8.370 nan 0.000 0.452 436 A N 0.373 123.199 122.820 0.009 0.000 1.902 436 A HA -0.205 4.104 4.320 -0.018 0.000 0.217 436 A C 2.145 179.696 177.584 -0.055 0.000 1.181 436 A CA 1.914 53.956 52.037 0.009 0.000 0.623 436 A CB -0.655 18.357 19.000 0.020 0.000 0.818 436 A HN 0.275 nan 8.150 nan 0.000 0.443 437 K N -0.274 120.056 120.400 -0.117 0.000 1.985 437 K HA -0.076 4.234 4.320 -0.018 0.000 0.210 437 K C 1.926 178.389 176.600 -0.228 0.000 1.047 437 K CA 1.575 57.778 56.287 -0.142 0.000 0.932 437 K CB -0.368 32.044 32.500 -0.147 0.000 0.716 437 K HN 0.455 nan 8.250 nan 0.000 0.439 438 L N 0.731 121.659 121.223 -0.493 0.000 2.083 438 L HA -0.177 4.152 4.340 -0.018 0.000 0.209 438 L C 2.500 179.098 176.870 -0.453 0.000 1.083 438 L CA 1.135 55.498 54.840 -0.795 0.000 0.752 438 L CB -0.404 40.492 42.059 -1.938 0.000 0.899 438 L HN 0.218 nan 8.230 nan 0.000 0.433 439 S N -0.491 115.068 115.700 -0.236 0.000 2.368 439 S HA -0.266 4.193 4.470 -0.018 0.000 0.225 439 S C 2.435 177.121 174.600 0.143 0.000 1.030 439 S CA 1.649 59.945 58.200 0.160 0.000 0.999 439 S CB -0.417 62.921 63.200 0.230 0.000 0.844 439 S HN 0.610 nan 8.310 nan 0.000 0.459 440 Q N 1.199 121.031 119.800 0.053 0.000 2.079 440 Q HA -0.057 4.272 4.340 -0.018 0.000 0.200 440 Q C 1.832 177.875 176.000 0.071 0.000 0.974 440 Q CA 1.821 57.656 55.803 0.054 0.000 0.840 440 Q CB -0.930 27.820 28.738 0.021 0.000 0.898 440 Q HN 0.768 nan 8.270 nan 0.000 0.430 441 E N -1.080 119.163 120.200 0.071 0.000 2.077 441 E HA -0.145 4.194 4.350 -0.018 0.000 0.193 441 E C 1.861 178.598 176.600 0.229 0.000 0.989 441 E CA 1.134 57.608 56.400 0.125 0.000 0.800 441 E CB -0.241 29.532 29.700 0.122 0.000 0.746 441 E HN 0.843 nan 8.360 nan 0.000 0.452 442 W N 1.119 122.465 121.300 0.077 0.000 2.518 442 W HA -0.088 4.559 4.660 -0.021 0.000 0.273 442 W C 1.650 178.225 176.519 0.094 0.000 1.247 442 W CA 1.162 58.600 57.345 0.154 0.000 1.288 442 W CB 0.268 29.872 29.460 0.241 0.000 1.107 442 W HN 0.124 nan 8.180 nan 0.000 0.586 443 E N 1.512 121.806 120.200 0.156 0.000 2.268 443 E HA -0.157 4.182 4.350 -0.018 0.000 0.195 443 E C 2.295 178.860 176.600 -0.058 0.000 0.995 443 E CA 2.493 58.912 56.400 0.033 0.000 0.836 443 E CB -0.189 29.549 29.700 0.063 0.000 0.763 443 E HN 0.122 nan 8.360 nan 0.000 0.491 444 K N 0.949 121.320 120.400 -0.048 0.000 2.009 444 K HA -0.091 4.219 4.320 -0.018 0.000 0.210 444 K C 1.846 178.366 176.600 -0.133 0.000 1.049 444 K CA 1.724 57.969 56.287 -0.069 0.000 0.929 444 K CB -0.697 31.781 32.500 -0.037 0.000 0.714 444 K HN 0.141 nan 8.250 nan 0.000 0.440 445 E N 0.155 120.219 120.200 -0.226 0.000 2.465 445 E HA 0.089 4.428 4.350 -0.018 0.000 0.195 445 E C -0.534 175.842 176.600 -0.373 0.000 1.028 445 E CA -0.041 56.189 56.400 -0.283 0.000 0.899 445 E CB 0.429 29.941 29.700 -0.314 0.000 1.032 445 E HN 0.565 nan 8.360 nan 0.000 0.468 446 N N 1.184 119.661 118.700 -0.371 0.000 2.651 446 N HA 0.175 4.904 4.740 -0.018 0.000 0.277 446 N C -2.844 172.526 175.510 -0.233 0.000 1.787 446 N CA -1.086 51.753 53.050 -0.353 0.000 0.818 446 N CB 1.588 39.759 38.487 -0.526 0.000 1.316 446 N HN -0.118 nan 8.380 nan 0.000 0.503 447 P HA -0.029 nan 4.420 nan 0.000 0.263 447 P C 1.110 178.317 177.300 -0.155 0.000 1.175 447 P CA 1.294 64.316 63.100 -0.130 0.000 0.761 447 P CB 0.390 32.025 31.700 -0.108 0.000 0.794 448 G N 3.041 111.770 108.800 -0.117 0.000 2.189 448 G HA2 -0.326 3.623 3.960 -0.018 0.000 0.267 448 G HA3 -0.326 3.623 3.960 -0.018 0.000 0.267 448 G C 0.649 175.415 174.900 -0.223 0.000 0.975 448 G CA 0.034 45.054 45.100 -0.132 0.000 0.644 448 G HN 0.603 nan 8.290 nan 0.000 0.537 449 R N -0.447 119.899 120.500 -0.256 0.000 2.615 449 R HA 0.299 4.629 4.340 -0.018 0.000 0.448 449 R C 2.155 178.480 176.300 0.041 0.000 1.009 449 R CA 0.317 56.149 56.100 -0.447 0.000 1.111 449 R CB 0.243 29.980 30.300 -0.938 0.000 1.461 449 R HN 0.261 nan 8.270 nan 0.000 0.587 450 G N 1.047 109.941 108.800 0.157 0.000 2.469 450 G HA2 -0.336 3.614 3.960 -0.018 0.000 0.220 450 G HA3 -0.336 3.614 3.960 -0.018 0.000 0.220 450 G C 1.431 176.620 174.900 0.482 0.000 1.136 450 G CA 1.464 46.782 45.100 0.363 0.000 0.759 450 G HN 0.408 nan 8.290 nan 0.000 0.562 451 S N -0.755 115.170 115.700 0.375 0.000 2.507 451 S HA -0.081 4.378 4.470 -0.018 0.000 0.235 451 S C 1.661 176.395 174.600 0.223 0.000 0.988 451 S CA 0.789 59.190 58.200 0.336 0.000 0.944 451 S CB -0.425 62.951 63.200 0.294 0.000 0.762 451 S HN 0.448 nan 8.310 nan 0.000 0.526 452 W N 2.646 123.958 121.300 0.020 0.000 3.077 452 W HA 0.308 4.956 4.660 -0.020 0.000 0.245 452 W C 1.950 178.188 176.519 -0.469 0.000 1.316 452 W CA -1.545 55.719 57.345 -0.136 0.000 1.537 452 W CB -1.287 28.236 29.460 0.107 0.000 1.131 452 W HN 0.571 nan 8.180 nan 0.000 0.695 453 W N 0.379 121.435 121.300 -0.406 0.000 2.325 453 W HA -0.261 4.388 4.660 -0.019 0.000 0.299 453 W C 1.422 177.629 176.519 -0.519 0.000 1.215 453 W CA 1.766 58.542 57.345 -0.948 0.000 1.244 453 W CB -1.876 27.074 29.460 -0.851 0.000 1.140 453 W HN 0.095 nan 8.180 nan 0.000 0.523 454 C N 0.292 118.786 119.300 -1.344 0.000 2.551 454 C HA 0.394 4.843 4.460 -0.018 0.000 0.284 454 C C 1.801 176.419 174.990 -0.620 0.000 1.329 454 C CA -0.038 58.304 59.018 -1.128 0.000 1.683 454 C CB -2.183 24.583 27.740 -1.624 0.000 1.730 454 C HN 0.344 nan 8.230 nan 0.000 0.591 455 C N 1.023 119.982 119.300 -0.567 0.000 3.228 455 C HA 0.190 4.639 4.460 -0.018 0.000 0.290 455 C C 2.730 177.399 174.990 -0.535 0.000 1.301 455 C CA 0.723 59.350 59.018 -0.651 0.000 1.703 455 C CB -1.050 26.085 27.740 -1.008 0.000 2.141 455 C HN 0.823 nan 8.230 nan 0.000 0.656 456 S N 0.368 115.879 115.700 -0.315 0.000 2.501 456 S HA 0.276 4.736 4.470 -0.018 0.000 0.220 456 S C 1.690 176.269 174.600 -0.034 0.000 0.997 456 S CA 1.168 59.288 58.200 -0.135 0.000 0.919 456 S CB -0.338 62.705 63.200 -0.262 0.000 0.778 456 S HN 1.039 nan 8.310 nan 0.000 0.523 457 G N 1.598 110.382 108.800 -0.027 0.000 2.184 457 G HA2 -0.266 3.684 3.960 -0.018 0.000 0.264 457 G HA3 -0.266 3.684 3.960 -0.018 0.000 0.264 457 G C 0.921 175.902 174.900 0.136 0.000 0.975 457 G CA 0.539 45.679 45.100 0.067 0.000 0.642 457 G HN 0.454 nan 8.290 nan 0.000 0.536 458 K N -1.030 119.405 120.400 0.058 0.000 2.314 458 K HA 0.151 4.461 4.320 -0.018 0.000 0.198 458 K C 0.963 177.466 176.600 -0.162 0.000 1.045 458 K CA 0.441 56.632 56.287 -0.161 0.000 0.988 458 K CB 0.191 32.403 32.500 -0.481 0.000 0.783 458 K HN 0.577 nan 8.250 nan 0.000 0.484 459 W N 0.166 121.599 121.300 0.222 0.000 2.655 459 W HA 0.594 5.245 4.660 -0.014 0.000 0.358 459 W C -0.325 176.285 176.519 0.153 0.000 1.100 459 W CA -0.941 56.575 57.345 0.285 0.000 1.195 459 W CB 1.528 31.178 29.460 0.316 0.000 1.403 459 W HN -0.205 nan 8.180 nan 0.000 0.589 460 A N 0.804 123.785 122.820 0.270 0.000 2.594 460 A HA 0.794 5.103 4.320 -0.018 0.000 0.291 460 A C -1.253 176.283 177.584 -0.079 0.000 1.105 460 A CA -0.612 51.353 52.037 -0.119 0.000 0.694 460 A CB 1.492 20.086 19.000 -0.676 0.000 1.291 460 A HN 0.645 nan 8.150 nan 0.000 0.410 461 V N -1.622 118.179 119.914 -0.187 0.000 2.962 461 V HA 0.849 4.958 4.120 -0.018 0.000 0.313 461 V C -0.885 175.097 176.094 -0.186 0.000 1.099 461 V CA -0.697 61.512 62.300 -0.152 0.000 0.971 461 V CB 1.705 33.437 31.823 -0.151 0.000 1.028 461 V HN 0.752 nan 8.190 nan 0.000 0.430 462 I N 2.631 123.109 120.570 -0.153 0.000 2.448 462 I HA 0.518 4.677 4.170 -0.018 0.000 0.281 462 I C -0.930 175.085 176.117 -0.170 0.000 1.027 462 I CA -0.094 61.126 61.300 -0.133 0.000 1.111 462 I CB 1.518 39.470 38.000 -0.081 0.000 1.236 462 I HN 0.668 nan 8.210 nan 0.000 0.452 463 C N 5.852 124.979 119.300 -0.288 0.000 2.369 463 C HA 0.546 4.995 4.460 -0.018 0.000 0.322 463 C C -0.268 174.556 174.990 -0.277 0.000 1.258 463 C CA -0.774 57.906 59.018 -0.564 0.000 1.487 463 C CB 1.015 27.815 27.740 -1.567 0.000 2.165 463 C HN 0.607 nan 8.230 nan 0.000 0.483 464 F N 2.487 122.303 119.950 -0.223 0.000 2.492 464 F HA 0.732 5.247 4.527 -0.019 0.000 0.327 464 F C -0.195 175.723 175.800 0.198 0.000 1.079 464 F CA -0.426 57.595 58.000 0.035 0.000 0.967 464 F CB 0.975 40.000 39.000 0.042 0.000 1.169 464 F HN 0.687 nan 8.300 nan 0.000 0.472 465 C N 4.801 123.691 119.300 -0.684 0.000 2.608 465 C HA 0.415 4.864 4.460 -0.018 0.000 0.325 465 C C 1.054 175.515 174.990 -0.881 0.000 1.147 465 C CA 0.189 58.919 59.018 -0.480 0.000 1.359 465 C CB 0.684 28.390 27.740 -0.057 0.000 1.912 465 C HN 1.034 nan 8.230 nan 0.000 0.466 466 S N 2.934 118.386 115.700 -0.414 0.000 2.428 466 S HA 0.188 4.647 4.470 -0.018 0.000 0.230 466 S C 1.524 176.047 174.600 -0.128 0.000 1.014 466 S CA 1.582 59.681 58.200 -0.168 0.000 0.957 466 S CB -0.243 63.023 63.200 0.110 0.000 0.784 466 S HN 2.582 nan 8.310 nan 0.000 0.499 467 G N 0.722 109.445 108.800 -0.128 0.000 2.159 467 G HA2 -0.226 3.723 3.960 -0.018 0.000 0.256 467 G HA3 -0.226 3.723 3.960 -0.018 0.000 0.256 467 G C 0.066 174.929 174.900 -0.061 0.000 0.977 467 G CA 0.440 45.483 45.100 -0.095 0.000 0.652 467 G HN 0.614 nan 8.290 nan 0.000 0.531 468 I N 0.000 120.544 120.570 -0.043 0.000 2.984 468 I HA 0.000 4.159 4.170 -0.018 0.000 0.288 468 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 468 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494