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 1hsk_1_A DATA FIRST_RESID 15 DATA SEQUENCE NKDIYQALQQ LIPNEKIKVD EPLKRYTYTK TGGNADFYIT PTKNEEVQAV DATA SEQUENCE VKYAYQNEIP VTYLGNGSNI IIREGGIRGI VISLLSLDHI EVSDDAIIAG DATA SEQUENCE SGAAIIDVSR VARDYALTGL EFACGIPGSI GGAVYMNAGA YGGEVKDCID DATA SEQUENCE YALCVNEQGS LIKLTTKELE LDYRNSIIQK EHLVVLEAAF TLAPGKMTEI DATA SEQUENCE QAKMDDLTER RESKQPLEYP SCGSVFQRPP GHFAGKLIQD SNLQGHRIGG DATA SEQUENCE VEVSTKHAGF MVNVDNGTAT DYENLIHYVQ KTVKEKFGIE LNREVRIIGE DATA SEQUENCE HPK 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.694 175.510 0.307 0.000 1.280 15 N CA 0.000 53.207 53.050 0.262 0.000 0.885 15 N CB 0.000 38.625 38.487 0.229 0.000 1.341 16 K N 1.136 121.666 120.400 0.216 0.000 2.074 16 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 16 K C 0.678 177.398 176.600 0.201 0.000 1.048 16 K CA 1.657 58.077 56.287 0.222 0.000 0.926 16 K CB 0.043 32.627 32.500 0.140 0.000 0.713 16 K HN 0.114 nan 8.250 nan 0.000 0.444 17 D N 0.659 121.151 120.400 0.153 0.000 2.117 17 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 17 D C 1.869 178.237 176.300 0.113 0.000 0.987 17 D CA 1.043 55.112 54.000 0.114 0.000 0.829 17 D CB -0.126 40.736 40.800 0.104 0.000 0.961 17 D HN 0.198 nan 8.370 nan 0.000 0.460 18 I N -0.100 120.555 120.570 0.141 0.000 2.202 18 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 18 I C 2.298 178.351 176.117 -0.107 0.000 1.091 18 I CA 0.703 62.029 61.300 0.044 0.000 1.368 18 I CB -0.217 37.766 38.000 -0.028 0.000 1.058 18 I HN -0.013 nan 8.210 nan 0.000 0.410 19 Y N 1.966 122.200 120.300 -0.110 0.000 2.128 19 Y HA -0.306 4.244 4.550 -0.000 0.000 0.284 19 Y C 2.604 178.462 175.900 -0.071 0.000 1.154 19 Y CA 1.632 59.713 58.100 -0.033 0.000 1.149 19 Y CB -0.733 37.877 38.460 0.252 0.000 0.976 19 Y HN 0.227 nan 8.280 nan 0.000 0.505 20 Q N -0.735 119.031 119.800 -0.057 0.000 2.084 20 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 20 Q C 2.483 178.377 176.000 -0.177 0.000 0.978 20 Q CA 1.512 57.215 55.803 -0.166 0.000 0.844 20 Q CB -0.326 28.371 28.738 -0.069 0.000 0.898 20 Q HN 0.557 nan 8.270 nan 0.000 0.426 21 A N 0.789 123.504 122.820 -0.174 0.000 1.873 21 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 21 A C 2.055 179.378 177.584 -0.436 0.000 1.186 21 A CA 1.042 52.908 52.037 -0.284 0.000 0.616 21 A CB -0.739 18.071 19.000 -0.318 0.000 0.823 21 A HN 0.296 nan 8.150 nan 0.000 0.442 22 L N -0.551 120.380 121.223 -0.486 0.000 2.079 22 L HA -0.284 4.056 4.340 -0.000 0.000 0.210 22 L C 2.800 179.530 176.870 -0.232 0.000 1.081 22 L CA 1.646 56.246 54.840 -0.401 0.000 0.752 22 L CB -0.580 41.300 42.059 -0.299 0.000 0.896 22 L HN 0.511 nan 8.230 nan 0.000 0.433 23 Q N -0.815 118.855 119.800 -0.217 0.000 2.291 23 Q HA -0.188 4.152 4.340 -0.000 0.000 0.205 23 Q C 2.069 177.979 176.000 -0.149 0.000 0.970 23 Q CA 0.757 56.449 55.803 -0.185 0.000 0.876 23 Q CB 0.002 28.574 28.738 -0.277 0.000 0.935 23 Q HN 0.467 nan 8.270 nan 0.000 0.455 24 Q N 0.019 119.722 119.800 -0.162 0.000 2.331 24 Q HA 0.042 4.382 4.340 -0.000 0.000 0.203 24 Q C 1.804 177.741 176.000 -0.104 0.000 0.944 24 Q CA 0.841 56.572 55.803 -0.119 0.000 0.892 24 Q CB 0.275 28.946 28.738 -0.111 0.000 0.983 24 Q HN 0.417 nan 8.270 nan 0.000 0.482 25 L N -0.288 120.854 121.223 -0.134 0.000 2.408 25 L HA 0.246 4.586 4.340 -0.000 0.000 0.215 25 L C 0.856 177.682 176.870 -0.073 0.000 1.081 25 L CA 0.225 55.004 54.840 -0.103 0.000 0.840 25 L CB 0.244 42.220 42.059 -0.137 0.000 1.002 25 L HN 0.081 nan 8.230 nan 0.000 0.468 26 I N -5.385 115.140 120.570 -0.075 0.000 2.894 26 I HA 0.518 4.688 4.170 -0.000 0.000 0.302 26 I C -2.764 173.331 176.117 -0.037 0.000 1.188 26 I CA -2.563 58.709 61.300 -0.047 0.000 1.014 26 I CB 1.412 39.389 38.000 -0.039 0.000 1.242 26 I HN -0.302 nan 8.210 nan 0.000 0.430 27 P HA 0.021 nan 4.420 nan 0.000 0.260 27 P C 0.087 177.387 177.300 0.001 0.000 1.172 27 P CA 0.465 63.557 63.100 -0.013 0.000 0.760 27 P CB 0.402 32.098 31.700 -0.006 0.000 0.773 28 N N 4.011 122.710 118.700 -0.001 0.000 2.094 28 N HA -0.233 4.507 4.740 -0.000 0.000 0.191 28 N C 1.475 177.028 175.510 0.071 0.000 1.023 28 N CA 1.546 54.612 53.050 0.026 0.000 0.857 28 N CB -0.234 38.253 38.487 -0.001 0.000 1.013 28 N HN 0.475 nan 8.380 nan 0.000 0.426 29 E N 0.643 120.875 120.200 0.052 0.000 2.401 29 E HA -0.190 4.160 4.350 -0.000 0.000 0.199 29 E C 0.744 177.384 176.600 0.067 0.000 1.023 29 E CA 1.051 57.489 56.400 0.064 0.000 0.859 29 E CB -0.248 29.480 29.700 0.046 0.000 0.780 29 E HN 0.446 nan 8.360 nan 0.000 0.523 30 K N 0.506 120.937 120.400 0.053 0.000 2.444 30 K HA 0.249 4.569 4.320 -0.000 0.000 0.193 30 K C 0.323 176.957 176.600 0.056 0.000 1.024 30 K CA 0.099 56.408 56.287 0.035 0.000 1.077 30 K CB 0.321 32.825 32.500 0.007 0.000 0.833 30 K HN 0.161 nan 8.250 nan 0.000 0.517 31 I N 1.622 122.261 120.570 0.116 0.000 2.362 31 I HA 0.177 4.347 4.170 -0.000 0.000 0.289 31 I C -0.420 175.816 176.117 0.198 0.000 0.994 31 I CA -0.655 60.755 61.300 0.183 0.000 1.158 31 I CB 1.415 39.593 38.000 0.296 0.000 1.315 31 I HN -0.180 nan 8.210 nan 0.000 0.451 32 K N 5.097 125.610 120.400 0.189 0.000 2.207 32 K HA 0.721 5.041 4.320 -0.000 0.000 0.255 32 K C -1.091 175.544 176.600 0.057 0.000 0.941 32 K CA -0.755 55.620 56.287 0.148 0.000 0.825 32 K CB 2.791 35.429 32.500 0.230 0.000 1.119 32 K HN 0.274 nan 8.250 nan 0.000 0.430 33 V N 2.650 122.509 119.914 -0.091 0.000 2.581 33 V HA 0.107 4.227 4.120 -0.000 0.000 0.303 33 V C -0.459 175.496 176.094 -0.233 0.000 1.041 33 V CA -0.733 61.389 62.300 -0.296 0.000 0.907 33 V CB 1.617 33.145 31.823 -0.491 0.000 0.994 33 V HN 0.889 nan 8.190 nan 0.000 0.442 34 D N 2.122 122.344 120.400 -0.297 0.000 2.735 34 D HA -0.184 4.456 4.640 -0.000 0.000 0.235 34 D C 0.101 176.328 176.300 -0.122 0.000 1.175 34 D CA 0.883 54.764 54.000 -0.198 0.000 0.683 34 D CB -0.300 40.394 40.800 -0.177 0.000 1.008 34 D HN 0.811 nan 8.370 nan 0.000 0.416 35 E N 0.724 120.867 120.200 -0.095 0.000 2.146 35 E HA 0.379 4.729 4.350 -0.000 0.000 0.282 35 E C -2.614 173.922 176.600 -0.107 0.000 0.989 35 E CA -2.235 54.119 56.400 -0.077 0.000 0.799 35 E CB 1.002 30.676 29.700 -0.044 0.000 1.088 35 E HN -0.102 nan 8.360 nan 0.000 0.397 36 P HA 0.004 nan 4.420 nan 0.000 0.266 36 P C 0.082 177.288 177.300 -0.157 0.000 1.215 36 P CA 0.297 63.323 63.100 -0.122 0.000 0.763 36 P CB 0.588 32.212 31.700 -0.127 0.000 0.806 37 L N 3.765 124.925 121.223 -0.105 0.000 2.313 37 L HA -0.127 4.213 4.340 -0.000 0.000 0.214 37 L C 2.319 179.143 176.870 -0.076 0.000 1.119 37 L CA 0.970 55.778 54.840 -0.054 0.000 0.809 37 L CB -0.595 41.460 42.059 -0.007 0.000 0.933 37 L HN 0.421 nan 8.230 nan 0.000 0.449 38 K N 0.810 121.142 120.400 -0.114 0.000 2.211 38 K HA -0.261 4.059 4.320 -0.000 0.000 0.204 38 K C 2.078 178.562 176.600 -0.192 0.000 1.047 38 K CA 1.463 57.684 56.287 -0.110 0.000 0.935 38 K CB -0.382 32.064 32.500 -0.090 0.000 0.728 38 K HN 0.273 nan 8.250 nan 0.000 0.452 39 R N 0.023 120.295 120.500 -0.381 0.000 2.189 39 R HA -0.110 4.230 4.340 -0.000 0.000 0.223 39 R C 0.840 176.752 176.300 -0.646 0.000 1.092 39 R CA 1.280 57.015 56.100 -0.609 0.000 0.989 39 R CB -0.012 29.710 30.300 -0.962 0.000 0.876 39 R HN 0.426 nan 8.270 nan 0.000 0.457 40 Y N -0.870 119.391 120.300 -0.065 0.000 2.483 40 Y HA 0.160 4.710 4.550 -0.000 0.000 0.258 40 Y C 0.764 176.680 175.900 0.027 0.000 1.083 40 Y CA -0.170 57.925 58.100 -0.008 0.000 1.283 40 Y CB 0.421 38.888 38.460 0.012 0.000 1.178 40 Y HN -0.040 nan 8.280 nan 0.000 0.515 41 T N -2.378 112.253 114.554 0.128 0.000 2.918 41 T HA -0.059 4.291 4.350 -0.000 0.000 0.302 41 T C 0.691 175.462 174.700 0.118 0.000 1.045 41 T CA -0.417 61.752 62.100 0.116 0.000 1.114 41 T CB 0.866 69.770 68.868 0.058 0.000 0.965 41 T HN 0.361 nan 8.240 nan 0.000 0.540 42 Y N 2.525 122.840 120.300 0.026 0.000 2.333 42 Y HA -0.123 4.427 4.550 -0.000 0.000 0.290 42 Y C 2.623 178.543 175.900 0.034 0.000 1.144 42 Y CA 1.970 60.089 58.100 0.032 0.000 1.228 42 Y CB -0.359 38.119 38.460 0.030 0.000 0.985 42 Y HN 0.893 nan 8.280 nan 0.000 0.542 43 T N -3.328 111.330 114.554 0.173 0.000 3.100 43 T HA 0.056 4.406 4.350 -0.000 0.000 0.253 43 T C 0.593 175.335 174.700 0.070 0.000 1.118 43 T CA 0.291 62.457 62.100 0.110 0.000 1.058 43 T CB -0.058 68.771 68.868 -0.065 0.000 0.953 43 T HN 0.102 nan 8.240 nan 0.000 0.515 44 K N 2.023 122.436 120.400 0.022 0.000 3.162 44 K HA -0.118 4.202 4.320 -0.000 0.000 0.268 44 K C 0.126 176.733 176.600 0.012 0.000 1.062 44 K CA 1.260 57.546 56.287 -0.003 0.000 0.769 44 K CB -2.691 29.803 32.500 -0.009 0.000 1.274 44 K HN 0.915 nan 8.250 nan 0.000 0.478 45 T N -3.594 110.962 114.554 0.002 0.000 2.841 45 T HA 0.810 5.160 4.350 -0.000 0.000 0.296 45 T C 0.099 174.784 174.700 -0.024 0.000 1.166 45 T CA -0.104 61.998 62.100 0.002 0.000 1.007 45 T CB 2.930 71.817 68.868 0.032 0.000 1.253 45 T HN 0.970 nan 8.240 nan 0.000 0.511 46 G N -0.761 108.024 108.800 -0.025 0.000 2.764 46 G HA2 0.470 4.430 3.960 -0.000 0.000 0.678 46 G HA3 0.470 4.430 3.960 -0.000 0.000 0.678 46 G C -0.072 174.805 174.900 -0.039 0.000 1.341 46 G CA -0.169 44.911 45.100 -0.033 0.000 0.836 46 G HN 1.237 nan 8.290 nan 0.000 0.632 47 G N -0.005 108.773 108.800 -0.037 0.000 2.494 47 G HA2 0.530 4.490 3.960 -0.000 0.000 0.270 47 G HA3 0.530 4.490 3.960 -0.000 0.000 0.270 47 G C 0.341 175.212 174.900 -0.049 0.000 1.423 47 G CA -0.526 44.550 45.100 -0.041 0.000 1.055 47 G HN 0.891 nan 8.290 nan 0.000 0.536 48 N N 0.109 118.777 118.700 -0.053 0.000 2.518 48 N HA 0.408 5.148 4.740 -0.000 0.000 0.266 48 N C -0.127 175.351 175.510 -0.054 0.000 1.196 48 N CA -0.168 52.843 53.050 -0.065 0.000 0.947 48 N CB 0.999 39.440 38.487 -0.077 0.000 1.098 48 N HN 0.551 nan 8.380 nan 0.000 0.450 49 A N 1.722 124.513 122.820 -0.048 0.000 2.260 49 A HA 0.199 4.519 4.320 -0.000 0.000 0.314 49 A C 0.358 177.895 177.584 -0.080 0.000 1.257 49 A CA -0.735 51.300 52.037 -0.002 0.000 0.871 49 A CB 0.639 19.698 19.000 0.099 0.000 1.166 49 A HN 0.674 nan 8.150 nan 0.000 0.522 50 D N 1.208 121.536 120.400 -0.120 0.000 2.133 50 D HA -0.101 4.539 4.640 -0.000 0.000 0.192 50 D C -0.275 175.578 176.300 -0.745 0.000 1.001 50 D CA 2.210 55.974 54.000 -0.393 0.000 0.844 50 D CB -0.127 40.525 40.800 -0.247 0.000 0.944 50 D HN 0.551 nan 8.370 nan 0.000 0.447 51 F N -1.415 118.558 119.950 0.038 0.000 2.557 51 F HA 0.290 4.817 4.527 -0.000 0.000 0.316 51 F C -0.768 175.108 175.800 0.127 0.000 1.141 51 F CA -1.209 56.820 58.000 0.049 0.000 0.922 51 F CB 1.634 40.659 39.000 0.042 0.000 1.194 51 F HN -0.291 nan 8.300 nan 0.000 0.443 52 Y N 5.167 125.543 120.300 0.125 0.000 2.376 52 Y HA 0.669 5.219 4.550 -0.000 0.000 0.326 52 Y C -1.026 174.909 175.900 0.058 0.000 0.970 52 Y CA -1.212 56.924 58.100 0.061 0.000 1.248 52 Y CB 0.614 39.084 38.460 0.016 0.000 1.117 52 Y HN 0.455 nan 8.280 nan 0.000 0.476 53 I N 5.444 125.900 120.570 -0.191 0.000 2.359 53 I HA 0.314 4.484 4.170 -0.000 0.000 0.294 53 I C -0.216 175.715 176.117 -0.311 0.000 0.987 53 I CA -0.581 60.621 61.300 -0.163 0.000 1.225 53 I CB 1.733 39.706 38.000 -0.045 0.000 1.366 53 I HN 0.496 nan 8.210 nan 0.000 0.466 54 T N 6.833 121.254 114.554 -0.221 0.000 3.253 54 T HA 0.297 4.647 4.350 -0.000 0.000 0.391 54 T C -2.347 172.295 174.700 -0.098 0.000 1.527 54 T CA -1.235 60.744 62.100 -0.202 0.000 1.268 54 T CB 0.392 69.157 68.868 -0.172 0.000 1.126 54 T HN 0.395 nan 8.240 nan 0.000 0.620 55 P HA 0.241 nan 4.420 nan 0.000 0.274 55 P C 0.637 177.917 177.300 -0.033 0.000 1.237 55 P CA -0.316 62.757 63.100 -0.045 0.000 0.793 55 P CB 1.018 32.695 31.700 -0.038 0.000 0.977 56 T N -2.444 112.099 114.554 -0.020 0.000 3.040 56 T HA 0.281 4.631 4.350 -0.000 0.000 0.266 56 T C 0.413 175.110 174.700 -0.006 0.000 1.005 56 T CA -0.024 62.071 62.100 -0.008 0.000 0.906 56 T CB 0.110 68.976 68.868 -0.004 0.000 1.082 56 T HN 0.318 nan 8.240 nan 0.000 0.531 57 K N 0.668 121.061 120.400 -0.012 0.000 2.477 57 K HA 0.480 4.800 4.320 -0.000 0.000 0.255 57 K C -0.131 176.458 176.600 -0.017 0.000 0.952 57 K CA -0.993 55.286 56.287 -0.015 0.000 0.826 57 K CB 1.596 34.085 32.500 -0.019 0.000 1.331 57 K HN -0.297 nan 8.250 nan 0.000 0.437 58 N N 1.537 120.227 118.700 -0.018 0.000 2.120 58 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 58 N C 0.971 176.467 175.510 -0.023 0.000 1.024 58 N CA 1.470 54.507 53.050 -0.022 0.000 0.852 58 N CB 0.033 38.507 38.487 -0.022 0.000 1.003 58 N HN 0.532 nan 8.380 nan 0.000 0.424 59 E N 0.943 121.130 120.200 -0.021 0.000 2.160 59 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 59 E C 1.723 178.315 176.600 -0.013 0.000 0.991 59 E CA 0.963 57.353 56.400 -0.017 0.000 0.810 59 E CB -0.112 29.577 29.700 -0.018 0.000 0.742 59 E HN 0.519 nan 8.360 nan 0.000 0.466 60 E N -0.152 120.039 120.200 -0.015 0.000 2.106 60 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 60 E C 2.001 178.598 176.600 -0.006 0.000 0.984 60 E CA 0.893 57.285 56.400 -0.013 0.000 0.806 60 E CB 0.113 29.802 29.700 -0.018 0.000 0.750 60 E HN 0.078 nan 8.360 nan 0.000 0.458 61 V N 1.349 121.257 119.914 -0.010 0.000 2.358 61 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 61 V C 2.237 178.338 176.094 0.012 0.000 1.047 61 V CA 1.704 64.001 62.300 -0.004 0.000 1.035 61 V CB -0.449 31.352 31.823 -0.036 0.000 0.658 61 V HN 0.258 nan 8.190 nan 0.000 0.452 62 Q N -0.155 119.644 119.800 -0.002 0.000 2.050 62 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 62 Q C 2.467 178.486 176.000 0.032 0.000 0.980 62 Q CA 1.848 57.654 55.803 0.005 0.000 0.840 62 Q CB -0.440 28.293 28.738 -0.009 0.000 0.898 62 Q HN 0.663 nan 8.270 nan 0.000 0.424 63 A N 0.360 123.197 122.820 0.028 0.000 1.908 63 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 63 A C 2.326 179.959 177.584 0.081 0.000 1.181 63 A CA 1.528 53.590 52.037 0.042 0.000 0.627 63 A CB -0.707 18.299 19.000 0.011 0.000 0.818 63 A HN 0.223 nan 8.150 nan 0.000 0.445 64 V N -0.560 119.396 119.914 0.070 0.000 2.379 64 V HA -0.191 3.929 4.120 -0.000 0.000 0.245 64 V C 2.567 178.767 176.094 0.177 0.000 1.044 64 V CA 1.850 64.215 62.300 0.109 0.000 1.036 64 V CB -0.620 31.246 31.823 0.071 0.000 0.664 64 V HN 0.372 nan 8.190 nan 0.000 0.453 65 V N 0.179 120.181 119.914 0.146 0.000 2.358 65 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 65 V C 2.398 178.592 176.094 0.166 0.000 1.047 65 V CA 2.386 64.785 62.300 0.165 0.000 1.035 65 V CB -0.680 31.224 31.823 0.135 0.000 0.658 65 V HN 0.581 nan 8.190 nan 0.000 0.452 66 K N -0.368 120.114 120.400 0.137 0.000 2.026 66 K HA -0.263 4.057 4.320 -0.000 0.000 0.208 66 K C 2.275 178.989 176.600 0.191 0.000 1.048 66 K CA 2.081 58.455 56.287 0.146 0.000 0.929 66 K CB -0.496 32.066 32.500 0.103 0.000 0.713 66 K HN 0.495 nan 8.250 nan 0.000 0.439 67 Y N 0.737 121.081 120.300 0.074 0.000 2.128 67 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 67 Y C 1.988 177.920 175.900 0.053 0.000 1.154 67 Y CA 1.880 60.008 58.100 0.047 0.000 1.149 67 Y CB -0.624 37.841 38.460 0.008 0.000 0.976 67 Y HN 0.179 nan 8.280 nan 0.000 0.505 68 A N -0.524 122.307 122.820 0.018 0.000 1.933 68 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 68 A C 2.162 179.713 177.584 -0.055 0.000 1.175 68 A CA 1.649 53.647 52.037 -0.064 0.000 0.628 68 A CB -1.591 17.471 19.000 0.104 0.000 0.814 68 A HN 0.743 nan 8.150 nan 0.000 0.444 69 Y N 0.515 120.777 120.300 -0.062 0.000 2.145 69 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 69 Y C 2.484 178.333 175.900 -0.086 0.000 1.145 69 Y CA 2.325 60.401 58.100 -0.041 0.000 1.148 69 Y CB -0.525 37.937 38.460 0.002 0.000 0.981 69 Y HN 0.433 nan 8.280 nan 0.000 0.507 70 Q N -0.100 119.634 119.800 -0.111 0.000 2.135 70 Q HA -0.181 4.159 4.340 -0.000 0.000 0.204 70 Q C 1.011 176.842 176.000 -0.281 0.000 0.981 70 Q CA 1.600 57.282 55.803 -0.201 0.000 0.856 70 Q CB -0.136 28.544 28.738 -0.098 0.000 0.902 70 Q HN 0.575 nan 8.270 nan 0.000 0.425 71 N N 0.482 118.969 118.700 -0.355 0.000 2.251 71 N HA 0.032 4.772 4.740 -0.000 0.000 0.217 71 N C -0.943 174.429 175.510 -0.230 0.000 1.124 71 N CA 0.134 52.995 53.050 -0.315 0.000 0.843 71 N CB 0.782 38.996 38.487 -0.454 0.000 1.024 71 N HN 0.218 nan 8.380 nan 0.000 0.501 72 E N 0.695 120.759 120.200 -0.227 0.000 2.360 72 E HA -0.199 4.151 4.350 -0.000 0.000 0.238 72 E C -0.624 175.920 176.600 -0.092 0.000 1.186 72 E CA 0.434 56.740 56.400 -0.157 0.000 0.719 72 E CB -1.479 28.139 29.700 -0.136 0.000 1.236 72 E HN 0.492 nan 8.360 nan 0.000 0.386 73 I N 1.622 122.142 120.570 -0.084 0.000 2.315 73 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 73 I C -1.637 174.488 176.117 0.013 0.000 1.006 73 I CA -2.265 59.023 61.300 -0.021 0.000 1.265 73 I CB 0.643 38.641 38.000 -0.003 0.000 1.387 73 I HN -0.150 nan 8.210 nan 0.000 0.475 74 P HA 0.099 nan 4.420 nan 0.000 0.268 74 P C -0.774 176.536 177.300 0.018 0.000 1.205 74 P CA -0.034 63.070 63.100 0.007 0.000 0.771 74 P CB 0.994 32.687 31.700 -0.013 0.000 0.858 75 V N 3.040 122.952 119.914 -0.004 0.000 2.540 75 V HA 0.386 4.506 4.120 -0.000 0.000 0.302 75 V C 0.274 176.238 176.094 -0.218 0.000 1.035 75 V CA -0.288 61.967 62.300 -0.074 0.000 0.873 75 V CB 2.079 33.857 31.823 -0.075 0.000 0.992 75 V HN 0.511 nan 8.190 nan 0.000 0.428 76 T N 4.336 118.759 114.554 -0.219 0.000 2.786 76 T HA 0.569 4.919 4.350 -0.000 0.000 0.283 76 T C -0.870 173.699 174.700 -0.217 0.000 0.992 76 T CA -0.159 61.821 62.100 -0.200 0.000 0.954 76 T CB 0.441 69.279 68.868 -0.050 0.000 0.934 76 T HN 0.444 nan 8.240 nan 0.000 0.440 77 Y N 2.982 123.315 120.300 0.054 0.000 2.313 77 Y HA 0.624 5.174 4.550 -0.000 0.000 0.332 77 Y C -0.042 175.832 175.900 -0.044 0.000 1.071 77 Y CA -1.133 56.952 58.100 -0.025 0.000 1.169 77 Y CB 0.926 39.341 38.460 -0.075 0.000 1.192 77 Y HN 0.344 nan 8.280 nan 0.000 0.487 78 L N 2.139 123.429 121.223 0.112 0.000 2.370 78 L HA 0.762 5.102 4.340 -0.000 0.000 0.266 78 L C 0.258 177.144 176.870 0.027 0.000 1.002 78 L CA -0.098 54.773 54.840 0.053 0.000 0.818 78 L CB 2.104 44.217 42.059 0.089 0.000 1.325 78 L HN 0.766 nan 8.230 nan 0.000 0.418 79 G N 1.006 109.814 108.800 0.013 0.000 3.434 79 G HA2 0.135 4.095 3.960 -0.000 0.000 0.197 79 G HA3 0.135 4.095 3.960 -0.000 0.000 0.197 79 G C 0.386 175.315 174.900 0.050 0.000 1.559 79 G CA -0.133 44.975 45.100 0.013 0.000 0.852 79 G HN 0.574 nan 8.290 nan 0.000 0.682 80 N N 0.893 119.624 118.700 0.052 0.000 2.398 80 N HA 0.081 4.821 4.740 -0.000 0.000 0.188 80 N C 1.372 176.956 175.510 0.123 0.000 1.122 80 N CA 0.899 54.012 53.050 0.104 0.000 0.866 80 N CB 0.776 39.330 38.487 0.112 0.000 0.970 80 N HN 0.819 nan 8.380 nan 0.000 0.462 81 G N 1.498 110.337 108.800 0.065 0.000 2.246 81 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.273 81 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.273 81 G C 0.782 175.709 174.900 0.045 0.000 1.055 81 G CA 0.768 45.897 45.100 0.049 0.000 0.851 81 G HN 0.456 nan 8.290 nan 0.000 0.500 82 S N -1.728 113.954 115.700 -0.030 0.000 2.575 82 S HA 0.249 4.719 4.470 -0.000 0.000 0.215 82 S C 0.844 175.343 174.600 -0.167 0.000 0.966 82 S CA 0.646 58.744 58.200 -0.169 0.000 0.911 82 S CB 0.321 63.257 63.200 -0.440 0.000 0.780 82 S HN 0.473 nan 8.310 nan 0.000 0.514 83 N N 1.116 119.744 118.700 -0.121 0.000 2.598 83 N HA 0.399 5.139 4.740 -0.000 0.000 0.295 83 N C -0.805 174.635 175.510 -0.116 0.000 1.729 83 N CA -0.428 52.548 53.050 -0.123 0.000 0.877 83 N CB 0.462 38.888 38.487 -0.102 0.000 1.405 83 N HN 0.622 nan 8.380 nan 0.000 0.491 84 I N -3.197 117.298 120.570 -0.125 0.000 3.099 84 I HA 0.530 4.700 4.170 -0.000 0.000 0.308 84 I C -1.273 174.745 176.117 -0.166 0.000 1.405 84 I CA -1.069 60.156 61.300 -0.125 0.000 0.953 84 I CB 2.009 39.950 38.000 -0.099 0.000 1.324 84 I HN -0.252 nan 8.210 nan 0.000 0.495 85 I N 3.021 123.494 120.570 -0.163 0.000 2.468 85 I HA 0.445 4.615 4.170 -0.000 0.000 0.285 85 I C -0.788 175.252 176.117 -0.128 0.000 1.039 85 I CA -0.336 60.842 61.300 -0.204 0.000 1.074 85 I CB 2.240 40.093 38.000 -0.244 0.000 1.228 85 I HN 0.349 nan 8.210 nan 0.000 0.436 86 I N 6.065 126.572 120.570 -0.105 0.000 2.321 86 I HA 0.405 4.575 4.170 -0.000 0.000 0.291 86 I C 0.492 176.568 176.117 -0.070 0.000 0.998 86 I CA -0.735 60.521 61.300 -0.074 0.000 1.227 86 I CB 0.819 38.791 38.000 -0.046 0.000 1.368 86 I HN 0.462 nan 8.210 nan 0.000 0.466 87 R N 4.188 124.636 120.500 -0.086 0.000 2.756 87 R HA 0.003 4.343 4.340 -0.000 0.000 0.264 87 R C 0.756 177.025 176.300 -0.050 0.000 1.026 87 R CA -0.414 55.634 56.100 -0.087 0.000 1.121 87 R CB 0.678 30.873 30.300 -0.176 0.000 0.999 87 R HN 0.536 nan 8.270 nan 0.000 0.449 88 E N 1.248 121.434 120.200 -0.023 0.000 2.463 88 E HA -0.092 4.258 4.350 -0.000 0.000 0.201 88 E C 1.688 178.280 176.600 -0.013 0.000 1.045 88 E CA 0.983 57.377 56.400 -0.010 0.000 0.872 88 E CB -0.126 29.580 29.700 0.011 0.000 0.797 88 E HN 0.868 nan 8.360 nan 0.000 0.538 89 G N 0.142 108.931 108.800 -0.017 0.000 2.712 89 G HA2 0.217 4.177 3.960 -0.000 0.000 0.212 89 G HA3 0.217 4.177 3.960 -0.000 0.000 0.212 89 G C 0.865 175.750 174.900 -0.025 0.000 1.142 89 G CA 0.469 45.562 45.100 -0.011 0.000 0.789 89 G HN 0.503 nan 8.290 nan 0.000 0.535 90 G N -0.485 108.295 108.800 -0.034 0.000 2.615 90 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.218 90 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.218 90 G C -0.542 174.342 174.900 -0.028 0.000 1.339 90 G CA -0.274 44.806 45.100 -0.033 0.000 0.884 90 G HN 0.562 nan 8.290 nan 0.000 0.559 91 I N 0.858 121.419 120.570 -0.015 0.000 2.436 91 I HA 0.403 4.573 4.170 -0.000 0.000 0.289 91 I C 0.400 176.521 176.117 0.008 0.000 1.010 91 I CA -0.995 60.303 61.300 -0.003 0.000 1.098 91 I CB 1.832 39.840 38.000 0.014 0.000 1.266 91 I HN 0.339 nan 8.210 nan 0.000 0.434 92 R N 3.916 124.423 120.500 0.011 0.000 2.438 92 R HA 0.624 4.964 4.340 -0.000 0.000 0.287 92 R C 0.497 176.835 176.300 0.063 0.000 1.077 92 R CA 0.241 56.358 56.100 0.028 0.000 1.034 92 R CB 0.811 31.124 30.300 0.022 0.000 0.993 92 R HN 0.979 nan 8.270 nan 0.000 0.459 93 G N 2.164 111.037 108.800 0.122 0.000 2.451 93 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.208 93 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.208 93 G C -0.630 174.435 174.900 0.275 0.000 1.248 93 G CA -0.744 44.466 45.100 0.184 0.000 0.989 93 G HN 0.473 nan 8.290 nan 0.000 0.559 94 I N 0.574 121.268 120.570 0.207 0.000 2.359 94 I HA 0.522 4.692 4.170 -0.000 0.000 0.294 94 I C 0.136 176.328 176.117 0.125 0.000 0.987 94 I CA -0.917 60.510 61.300 0.212 0.000 1.225 94 I CB 1.805 39.891 38.000 0.144 0.000 1.366 94 I HN 0.356 nan 8.210 nan 0.000 0.466 95 V N 7.632 127.634 119.914 0.148 0.000 2.357 95 V HA 0.418 4.538 4.120 -0.000 0.000 0.284 95 V C 0.035 176.144 176.094 0.025 0.000 1.018 95 V CA -0.453 61.909 62.300 0.102 0.000 0.841 95 V CB 1.530 33.478 31.823 0.208 0.000 0.991 95 V HN 0.468 nan 8.190 nan 0.000 0.437 96 I N 3.888 124.472 120.570 0.023 0.000 2.312 96 I HA 0.337 4.507 4.170 -0.000 0.000 0.290 96 I C 0.429 176.502 176.117 -0.073 0.000 1.008 96 I CA 0.015 61.304 61.300 -0.018 0.000 1.226 96 I CB 1.723 39.799 38.000 0.127 0.000 1.371 96 I HN 0.595 nan 8.210 nan 0.000 0.468 97 S N 6.634 122.167 115.700 -0.279 0.000 2.475 97 S HA 0.344 4.814 4.470 -0.000 0.000 0.281 97 S C 0.699 175.208 174.600 -0.150 0.000 1.198 97 S CA -0.699 57.351 58.200 -0.250 0.000 1.063 97 S CB 0.711 63.598 63.200 -0.521 0.000 0.972 97 S HN 0.498 nan 8.310 nan 0.000 0.486 98 L N 5.811 126.989 121.223 -0.075 0.000 2.611 98 L HA 0.227 4.567 4.340 -0.000 0.000 0.229 98 L C 1.634 178.477 176.870 -0.044 0.000 1.137 98 L CA 0.530 55.335 54.840 -0.057 0.000 0.901 98 L CB -1.222 40.809 42.059 -0.048 0.000 1.098 98 L HN 0.745 nan 8.230 nan 0.000 0.456 99 L N -0.867 120.327 121.223 -0.047 0.000 2.349 99 L HA -0.179 4.161 4.340 -0.000 0.000 0.220 99 L C 2.133 178.994 176.870 -0.014 0.000 1.130 99 L CA 0.764 55.591 54.840 -0.021 0.000 0.791 99 L CB -0.354 41.699 42.059 -0.009 0.000 0.918 99 L HN 0.232 nan 8.230 nan 0.000 0.444 100 S N -0.642 115.044 115.700 -0.024 0.000 2.503 100 S HA 0.192 4.662 4.470 -0.000 0.000 0.217 100 S C 1.056 175.666 174.600 0.016 0.000 0.999 100 S CA -0.133 58.064 58.200 -0.005 0.000 0.914 100 S CB 0.163 63.354 63.200 -0.015 0.000 0.782 100 S HN 0.243 nan 8.310 nan 0.000 0.520 101 L N 3.409 124.640 121.223 0.013 0.000 2.376 101 L HA 0.138 4.478 4.340 -0.000 0.000 0.250 101 L C 0.657 177.551 176.870 0.040 0.000 1.335 101 L CA -0.182 54.691 54.840 0.053 0.000 1.214 101 L CB -0.268 41.813 42.059 0.036 0.000 1.395 101 L HN 0.225 nan 8.230 nan 0.000 0.424 102 D N -0.999 119.433 120.400 0.053 0.000 2.369 102 D HA -0.075 4.565 4.640 -0.000 0.000 0.211 102 D C 0.966 177.261 176.300 -0.009 0.000 1.077 102 D CA -0.326 53.678 54.000 0.006 0.000 0.842 102 D CB -0.007 40.802 40.800 0.014 0.000 0.947 102 D HN 0.466 nan 8.370 nan 0.000 0.509 103 H N 0.629 119.703 119.070 0.007 0.000 2.998 103 H HA 0.207 4.763 4.556 -0.000 0.000 0.353 103 H C -0.274 175.062 175.328 0.013 0.000 1.099 103 H CA 0.058 56.112 56.048 0.010 0.000 1.393 103 H CB 0.713 30.479 29.762 0.007 0.000 1.343 103 H HN 0.033 nan 8.280 nan 0.000 0.609 104 I N 2.261 122.854 120.570 0.037 0.000 2.571 104 I HA 0.139 4.309 4.170 -0.000 0.000 0.286 104 I C -0.878 175.273 176.117 0.056 0.000 1.134 104 I CA -0.539 60.753 61.300 -0.013 0.000 1.052 104 I CB 2.009 39.997 38.000 -0.019 0.000 1.237 104 I HN 0.514 nan 8.210 nan 0.000 0.435 105 E N 5.425 125.660 120.200 0.058 0.000 2.293 105 E HA 0.619 4.969 4.350 -0.000 0.000 0.270 105 E C -1.233 175.325 176.600 -0.070 0.000 0.879 105 E CA -0.697 55.715 56.400 0.020 0.000 0.756 105 E CB 3.609 33.351 29.700 0.071 0.000 1.208 105 E HN 0.190 nan 8.360 nan 0.000 0.428 106 V N 1.080 120.882 119.914 -0.188 0.000 2.628 106 V HA 0.552 4.672 4.120 -0.000 0.000 0.306 106 V C -0.139 175.827 176.094 -0.213 0.000 1.045 106 V CA -0.649 61.461 62.300 -0.317 0.000 0.905 106 V CB 1.972 33.289 31.823 -0.842 0.000 0.997 106 V HN 0.592 nan 8.190 nan 0.000 0.436 107 S N 2.582 118.197 115.700 -0.142 0.000 2.721 107 S HA 0.439 4.909 4.470 -0.000 0.000 0.264 107 S C -0.102 174.470 174.600 -0.047 0.000 1.161 107 S CA -0.209 57.951 58.200 -0.066 0.000 1.113 107 S CB 0.237 63.422 63.200 -0.025 0.000 1.079 107 S HN 1.036 nan 8.310 nan 0.000 0.479 108 D N 3.050 123.431 120.400 -0.031 0.000 4.344 108 D HA -0.228 4.412 4.640 -0.000 0.000 0.144 108 D C 0.402 176.697 176.300 -0.007 0.000 0.730 108 D CA 2.560 56.561 54.000 0.001 0.000 1.156 108 D CB -1.103 39.704 40.800 0.012 0.000 0.570 108 D HN 0.654 nan 8.370 nan 0.000 0.533 109 D N 0.588 120.990 120.400 0.002 0.000 2.369 109 D HA 0.453 5.093 4.640 -0.000 0.000 0.211 109 D C 0.327 176.630 176.300 0.005 0.000 1.077 109 D CA 0.561 54.567 54.000 0.009 0.000 0.842 109 D CB -0.200 40.614 40.800 0.025 0.000 0.947 109 D HN 0.540 nan 8.370 nan 0.000 0.509 110 A N 0.495 123.310 122.820 -0.009 0.000 2.312 110 A HA 0.707 5.027 4.320 -0.000 0.000 0.326 110 A C -0.437 177.132 177.584 -0.025 0.000 1.172 110 A CA -0.684 51.353 52.037 0.001 0.000 0.821 110 A CB 0.869 19.874 19.000 0.009 0.000 1.166 110 A HN 0.222 nan 8.150 nan 0.000 0.493 111 I N 2.627 123.210 120.570 0.021 0.000 2.533 111 I HA 0.428 4.598 4.170 -0.000 0.000 0.290 111 I C -0.667 175.498 176.117 0.080 0.000 1.056 111 I CA -0.498 60.815 61.300 0.021 0.000 1.057 111 I CB 1.960 39.975 38.000 0.025 0.000 1.240 111 I HN 0.702 nan 8.210 nan 0.000 0.423 112 I N 2.623 123.222 120.570 0.048 0.000 2.569 112 I HA 0.995 5.165 4.170 -0.000 0.000 0.296 112 I C -0.597 175.527 176.117 0.012 0.000 1.028 112 I CA -0.575 60.751 61.300 0.044 0.000 1.082 112 I CB 2.154 40.209 38.000 0.092 0.000 1.264 112 I HN 0.601 nan 8.210 nan 0.000 0.429 113 A N 3.368 126.143 122.820 -0.074 0.000 2.488 113 A HA 0.786 5.106 4.320 -0.000 0.000 0.298 113 A C -0.174 177.160 177.584 -0.417 0.000 1.044 113 A CA -0.409 51.460 52.037 -0.280 0.000 0.693 113 A CB 1.284 20.245 19.000 -0.065 0.000 1.272 113 A HN 1.100 nan 8.150 nan 0.000 0.402 114 G N 0.461 108.788 108.800 -0.788 0.000 2.491 114 G HA2 0.413 4.373 3.960 -0.000 0.000 0.242 114 G HA3 0.413 4.373 3.960 -0.000 0.000 0.242 114 G C 1.098 175.912 174.900 -0.144 0.000 1.266 114 G CA 0.412 45.291 45.100 -0.367 0.000 0.844 114 G HN 1.697 nan 8.290 nan 0.000 0.571 115 S N 0.709 116.372 115.700 -0.062 0.000 2.500 115 S HA -0.052 4.418 4.470 -0.000 0.000 0.239 115 S C 2.053 176.632 174.600 -0.034 0.000 0.989 115 S CA 1.075 59.251 58.200 -0.040 0.000 0.951 115 S CB 0.016 63.191 63.200 -0.041 0.000 0.759 115 S HN 0.847 nan 8.310 nan 0.000 0.523 116 G N 0.623 109.401 108.800 -0.037 0.000 2.838 116 G HA2 0.495 4.455 3.960 -0.000 0.000 0.210 116 G HA3 0.495 4.455 3.960 -0.000 0.000 0.210 116 G C 0.457 175.343 174.900 -0.022 0.000 1.153 116 G CA 0.088 45.174 45.100 -0.024 0.000 0.778 116 G HN 0.786 nan 8.290 nan 0.000 0.539 117 A N 0.546 123.339 122.820 -0.045 0.000 2.462 117 A HA 0.637 4.957 4.320 -0.000 0.000 0.243 117 A C 0.808 178.375 177.584 -0.027 0.000 1.076 117 A CA 0.315 52.326 52.037 -0.043 0.000 0.773 117 A CB 0.261 19.213 19.000 -0.080 0.000 1.010 117 A HN 0.923 nan 8.150 nan 0.000 0.493 118 A N 2.152 124.960 122.820 -0.019 0.000 2.450 118 A HA 0.369 4.689 4.320 -0.000 0.000 0.255 118 A C 1.093 178.652 177.584 -0.042 0.000 1.096 118 A CA -0.102 51.925 52.037 -0.016 0.000 0.778 118 A CB -0.170 18.829 19.000 -0.002 0.000 1.031 118 A HN 1.198 nan 8.150 nan 0.000 0.494 119 I N 2.415 122.954 120.570 -0.051 0.000 2.423 119 I HA -0.220 3.950 4.170 -0.000 0.000 0.254 119 I C 1.685 177.725 176.117 -0.128 0.000 1.151 119 I CA 1.332 62.574 61.300 -0.097 0.000 1.421 119 I CB 0.005 37.948 38.000 -0.095 0.000 1.079 119 I HN 0.802 nan 8.210 nan 0.000 0.431 120 I N 0.522 121.040 120.570 -0.087 0.000 2.394 120 I HA -0.272 3.898 4.170 -0.000 0.000 0.251 120 I C 1.790 177.863 176.117 -0.072 0.000 1.136 120 I CA 1.126 62.376 61.300 -0.082 0.000 1.425 120 I CB -0.392 37.584 38.000 -0.040 0.000 1.079 120 I HN 0.229 nan 8.210 nan 0.000 0.425 121 D N 0.165 120.532 120.400 -0.055 0.000 2.149 121 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 121 D C 2.320 178.586 176.300 -0.056 0.000 0.972 121 D CA 1.033 55.009 54.000 -0.040 0.000 0.835 121 D CB -0.081 40.705 40.800 -0.024 0.000 0.966 121 D HN 0.120 nan 8.370 nan 0.000 0.476 122 V N 0.487 120.347 119.914 -0.091 0.000 2.453 122 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 122 V C 2.513 178.515 176.094 -0.153 0.000 1.048 122 V CA 1.667 63.893 62.300 -0.123 0.000 1.049 122 V CB -0.578 31.140 31.823 -0.176 0.000 0.672 122 V HN 0.191 nan 8.190 nan 0.000 0.457 123 S N -0.050 115.541 115.700 -0.183 0.000 2.382 123 S HA -0.220 4.250 4.470 -0.000 0.000 0.228 123 S C 2.169 176.704 174.600 -0.108 0.000 1.027 123 S CA 1.590 59.674 58.200 -0.194 0.000 0.991 123 S CB -0.259 62.805 63.200 -0.228 0.000 0.823 123 S HN 0.568 nan 8.310 nan 0.000 0.469 124 R N -0.192 120.265 120.500 -0.073 0.000 2.153 124 R HA 0.101 4.441 4.340 -0.000 0.000 0.218 124 R C 2.149 178.450 176.300 0.002 0.000 1.072 124 R CA 1.039 57.118 56.100 -0.035 0.000 0.990 124 R CB -0.214 30.070 30.300 -0.027 0.000 0.889 124 R HN 0.321 nan 8.270 nan 0.000 0.452 125 V N 0.551 120.474 119.914 0.015 0.000 2.488 125 V HA -0.150 3.970 4.120 -0.000 0.000 0.246 125 V C 2.308 178.499 176.094 0.161 0.000 1.046 125 V CA 1.759 64.122 62.300 0.105 0.000 1.053 125 V CB -0.312 31.555 31.823 0.074 0.000 0.679 125 V HN 0.367 nan 8.190 nan 0.000 0.458 126 A N 0.454 123.299 122.820 0.041 0.000 1.883 126 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 126 A C 2.428 180.058 177.584 0.076 0.000 1.186 126 A CA 2.139 54.197 52.037 0.035 0.000 0.624 126 A CB -0.603 18.363 19.000 -0.057 0.000 0.822 126 A HN 0.423 nan 8.150 nan 0.000 0.444 127 R N -0.110 120.409 120.500 0.032 0.000 2.075 127 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 127 R C 1.118 177.428 176.300 0.016 0.000 1.126 127 R CA 1.914 58.024 56.100 0.017 0.000 0.963 127 R CB -0.761 29.533 30.300 -0.010 0.000 0.858 127 R HN 0.426 nan 8.270 nan 0.000 0.435 128 D N -0.192 120.218 120.400 0.016 0.000 2.221 128 D HA -0.181 4.459 4.640 -0.000 0.000 0.204 128 D C 0.770 176.937 176.300 -0.222 0.000 0.982 128 D CA 1.222 55.166 54.000 -0.092 0.000 0.857 128 D CB -0.119 40.625 40.800 -0.093 0.000 0.934 128 D HN 0.365 nan 8.370 nan 0.000 0.475 129 Y N -0.584 119.708 120.300 -0.014 0.000 2.555 129 Y HA 0.442 4.992 4.550 0.000 0.000 0.259 129 Y C 1.015 176.912 175.900 -0.006 0.000 1.179 129 Y CA -0.026 58.070 58.100 -0.007 0.000 1.230 129 Y CB 0.193 38.650 38.460 -0.004 0.000 1.146 129 Y HN -0.097 nan 8.280 nan 0.000 0.526 130 A N 0.613 123.480 122.820 0.080 0.000 2.745 130 A HA -0.236 4.084 4.320 -0.000 0.000 0.296 130 A C -0.516 177.107 177.584 0.065 0.000 1.500 130 A CA 0.587 52.654 52.037 0.051 0.000 0.766 130 A CB -2.256 16.763 19.000 0.032 0.000 1.030 130 A HN 0.422 nan 8.150 nan 0.000 0.489 131 L N 0.041 121.308 121.223 0.073 0.000 2.313 131 L HA 0.601 4.941 4.340 -0.000 0.000 0.283 131 L C 0.657 177.546 176.870 0.032 0.000 1.013 131 L CA -0.224 54.648 54.840 0.054 0.000 0.816 131 L CB 2.027 44.117 42.059 0.052 0.000 1.236 131 L HN 0.485 nan 8.230 nan 0.000 0.419 132 T N 1.084 115.658 114.554 0.032 0.000 2.907 132 T HA 0.650 5.000 4.350 -0.000 0.000 0.284 132 T C 0.655 175.381 174.700 0.044 0.000 1.004 132 T CA 0.600 62.720 62.100 0.033 0.000 1.063 132 T CB 1.383 70.273 68.868 0.037 0.000 0.992 132 T HN 0.893 nan 8.240 nan 0.000 0.483 133 G N 2.684 111.521 108.800 0.062 0.000 2.672 133 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.197 133 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.197 133 G C 0.419 175.414 174.900 0.157 0.000 0.995 133 G CA 0.025 45.191 45.100 0.110 0.000 0.754 133 G HN 0.671 nan 8.290 nan 0.000 0.505 134 L N 0.595 121.819 121.223 0.001 0.000 3.184 134 L HA 0.347 4.687 4.340 -0.000 0.000 0.283 134 L C 1.809 178.484 176.870 -0.325 0.000 1.218 134 L CA -0.001 54.692 54.840 -0.246 0.000 1.028 134 L CB 0.735 42.587 42.059 -0.345 0.000 1.400 134 L HN 0.084 nan 8.230 nan 0.000 0.591 135 E N 0.659 120.808 120.200 -0.084 0.000 2.153 135 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 135 E C 1.805 178.378 176.600 -0.045 0.000 0.988 135 E CA 1.624 57.992 56.400 -0.054 0.000 0.811 135 E CB -0.189 29.528 29.700 0.028 0.000 0.746 135 E HN 0.589 nan 8.360 nan 0.000 0.466 136 F N -0.260 119.719 119.950 0.049 0.000 2.307 136 F HA -0.000 4.527 4.527 -0.000 0.000 0.301 136 F C 1.756 177.615 175.800 0.099 0.000 1.076 136 F CA 0.885 58.953 58.000 0.115 0.000 1.383 136 F CB -0.367 38.694 39.000 0.101 0.000 1.055 136 F HN -0.042 nan 8.300 nan 0.000 0.526 137 A N 0.175 122.459 122.820 -0.893 0.000 2.345 137 A HA 0.133 4.453 4.320 -0.000 0.000 0.225 137 A C 1.981 179.401 177.584 -0.272 0.000 1.243 137 A CA 0.320 51.975 52.037 -0.636 0.000 0.875 137 A CB -1.721 16.722 19.000 -0.928 0.000 0.929 137 A HN 0.733 nan 8.150 nan 0.000 0.502 138 C N -2.600 116.598 119.300 -0.170 0.000 2.430 138 C HA 0.225 4.685 4.460 -0.000 0.000 0.288 138 C C 1.850 176.821 174.990 -0.031 0.000 1.448 138 C CA 0.784 59.748 59.018 -0.089 0.000 1.784 138 C CB -1.351 26.356 27.740 -0.056 0.000 1.776 138 C HN 0.544 nan 8.230 nan 0.000 0.547 139 G N -0.364 108.441 108.800 0.008 0.000 3.528 139 G HA2 0.425 4.385 3.960 -0.000 0.000 0.266 139 G HA3 0.425 4.385 3.960 -0.000 0.000 0.266 139 G C 0.125 175.048 174.900 0.039 0.000 1.004 139 G CA -0.254 44.872 45.100 0.044 0.000 0.853 139 G HN 0.545 nan 8.290 nan 0.000 0.501 140 I N 2.712 123.283 120.570 0.003 0.000 2.379 140 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 140 I C -1.980 174.116 176.117 -0.035 0.000 1.063 140 I CA -1.809 59.486 61.300 -0.009 0.000 1.351 140 I CB 1.479 39.473 38.000 -0.011 0.000 1.410 140 I HN -0.063 nan 8.210 nan 0.000 0.505 141 P HA 0.350 nan 4.420 nan 0.000 0.273 141 P C 0.195 177.440 177.300 -0.091 0.000 1.250 141 P CA 0.145 63.189 63.100 -0.094 0.000 0.793 141 P CB 0.649 32.175 31.700 -0.290 0.000 1.011 142 G N -0.423 108.347 108.800 -0.050 0.000 2.685 142 G HA2 0.091 4.051 3.960 -0.000 0.000 0.387 142 G HA3 0.091 4.051 3.960 -0.000 0.000 0.387 142 G C -0.370 174.525 174.900 -0.009 0.000 1.324 142 G CA -0.200 44.882 45.100 -0.029 0.000 0.878 142 G HN 0.772 nan 8.290 nan 0.000 0.527 143 S N -0.935 114.762 115.700 -0.004 0.000 2.730 143 S HA 0.718 5.188 4.470 -0.000 0.000 0.284 143 S C 1.592 176.196 174.600 0.007 0.000 1.153 143 S CA -0.314 57.885 58.200 -0.001 0.000 0.995 143 S CB 1.517 64.717 63.200 -0.001 0.000 1.058 143 S HN 0.787 nan 8.310 nan 0.000 0.552 144 I N 1.288 121.865 120.570 0.011 0.000 2.315 144 I HA -0.060 4.110 4.170 -0.000 0.000 0.248 144 I C 2.564 178.711 176.117 0.051 0.000 1.117 144 I CA 1.750 63.078 61.300 0.047 0.000 1.404 144 I CB -2.025 36.007 38.000 0.053 0.000 1.071 144 I HN 0.962 nan 8.210 nan 0.000 0.419 145 G N 0.468 109.280 108.800 0.020 0.000 2.422 145 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 145 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 145 G C 1.708 176.639 174.900 0.053 0.000 1.146 145 G CA 0.848 45.959 45.100 0.019 0.000 0.769 145 G HN 0.480 nan 8.290 nan 0.000 0.547 146 G N 0.800 109.618 108.800 0.030 0.000 2.421 146 G HA2 0.144 4.104 3.960 -0.000 0.000 0.217 146 G HA3 0.144 4.104 3.960 -0.000 0.000 0.217 146 G C 1.995 176.954 174.900 0.098 0.000 1.143 146 G CA 1.345 46.465 45.100 0.033 0.000 0.784 146 G HN 0.605 nan 8.290 nan 0.000 0.541 147 A N 0.284 123.153 122.820 0.082 0.000 1.898 147 A HA 0.101 4.421 4.320 -0.000 0.000 0.216 147 A C 2.574 180.234 177.584 0.126 0.000 1.181 147 A CA 1.722 53.819 52.037 0.100 0.000 0.620 147 A CB -0.547 18.512 19.000 0.100 0.000 0.819 147 A HN 0.227 nan 8.150 nan 0.000 0.442 148 V N -1.450 118.539 119.914 0.124 0.000 2.358 148 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 148 V C 2.336 178.492 176.094 0.104 0.000 1.047 148 V CA 1.982 64.342 62.300 0.099 0.000 1.035 148 V CB -1.085 30.775 31.823 0.061 0.000 0.658 148 V HN 0.717 nan 8.190 nan 0.000 0.452 149 Y N 0.219 120.522 120.300 0.006 0.000 2.151 149 Y HA -0.250 4.300 4.550 -0.000 0.000 0.284 149 Y C 2.273 178.172 175.900 -0.003 0.000 1.166 149 Y CA 1.875 59.978 58.100 0.005 0.000 1.163 149 Y CB 0.075 38.542 38.460 0.013 0.000 0.974 149 Y HN 0.151 nan 8.280 nan 0.000 0.511 150 M N -0.136 119.572 119.600 0.179 0.000 2.333 150 M HA 0.106 4.586 4.480 -0.000 0.000 0.257 150 M C 0.492 176.790 176.300 -0.002 0.000 1.078 150 M CA 0.306 55.643 55.300 0.062 0.000 1.005 150 M CB -0.626 32.039 32.600 0.108 0.000 1.444 150 M HN 0.344 nan 8.290 nan 0.000 0.496 151 N N 2.501 121.217 118.700 0.027 0.000 2.714 151 N HA -0.152 4.588 4.740 -0.000 0.000 0.253 151 N C -0.312 175.225 175.510 0.045 0.000 1.024 151 N CA 0.721 53.792 53.050 0.035 0.000 0.726 151 N CB -0.784 37.703 38.487 0.000 0.000 0.908 151 N HN 0.473 nan 8.380 nan 0.000 0.542 152 A N -0.023 122.845 122.820 0.080 0.000 2.603 152 A HA 0.478 4.798 4.320 -0.000 0.000 0.235 152 A C 1.175 178.849 177.584 0.150 0.000 1.035 152 A CA 0.956 53.048 52.037 0.092 0.000 0.755 152 A CB -0.020 19.044 19.000 0.108 0.000 0.954 152 A HN 1.034 nan 8.150 nan 0.000 0.511 153 G N -0.490 108.371 108.800 0.102 0.000 2.704 153 G HA2 0.858 4.818 3.960 -0.000 0.000 0.293 153 G HA3 0.858 4.818 3.960 -0.000 0.000 0.293 153 G C -0.887 174.049 174.900 0.059 0.000 1.421 153 G CA 0.152 45.291 45.100 0.064 0.000 0.870 153 G HN 2.112 nan 8.290 nan 0.000 0.492 154 A N -0.382 122.470 122.820 0.054 0.000 2.582 154 A HA 0.652 4.972 4.320 -0.000 0.000 0.297 154 A C -0.499 177.069 177.584 -0.027 0.000 1.059 154 A CA -0.559 51.419 52.037 -0.098 0.000 0.705 154 A CB 0.020 18.965 19.000 -0.093 0.000 1.279 154 A HN 1.893 nan 8.150 nan 0.000 0.404 155 Y N 0.432 120.796 120.300 0.107 0.000 3.225 155 Y HA -0.206 4.344 4.550 0.000 0.000 0.211 155 Y C 1.742 177.665 175.900 0.039 0.000 1.223 155 Y CA 1.616 59.765 58.100 0.082 0.000 1.284 155 Y CB -1.338 37.187 38.460 0.107 0.000 1.367 155 Y HN 2.615 nan 8.280 nan 0.000 0.566 156 G N -1.962 106.875 108.800 0.061 0.000 2.225 156 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.254 156 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.254 156 G C 0.504 175.321 174.900 -0.138 0.000 0.988 156 G CA -0.036 45.060 45.100 -0.005 0.000 0.625 156 G HN 1.317 nan 8.290 nan 0.000 0.527 157 G N -0.499 108.120 108.800 -0.301 0.000 2.434 157 G HA2 0.668 4.628 3.960 -0.000 0.000 0.330 157 G HA3 0.668 4.628 3.960 -0.000 0.000 0.330 157 G C -0.643 173.521 174.900 -1.227 0.000 1.155 157 G CA -0.195 44.352 45.100 -0.922 0.000 0.917 157 G HN 0.374 nan 8.290 nan 0.000 0.493 158 E N 0.363 119.863 120.200 -1.167 0.000 2.366 158 E HA 0.193 4.543 4.350 -0.000 0.000 0.278 158 E C 0.592 177.101 176.600 -0.152 0.000 0.923 158 E CA -0.902 55.188 56.400 -0.517 0.000 0.761 158 E CB 2.730 32.311 29.700 -0.198 0.000 1.231 158 E HN 0.135 nan 8.360 nan 0.000 0.443 159 V N 2.312 122.332 119.914 0.177 0.000 2.453 159 V HA -0.283 3.837 4.120 -0.000 0.000 0.252 159 V C 2.242 178.479 176.094 0.239 0.000 1.068 159 V CA 2.167 64.670 62.300 0.339 0.000 1.070 159 V CB -0.336 31.658 31.823 0.285 0.000 0.664 159 V HN 0.624 nan 8.190 nan 0.000 0.461 160 K N -0.294 120.170 120.400 0.105 0.000 2.209 160 K HA -0.223 4.097 4.320 -0.000 0.000 0.204 160 K C 1.678 178.315 176.600 0.061 0.000 1.048 160 K CA 1.616 57.942 56.287 0.065 0.000 0.940 160 K CB -0.173 32.343 32.500 0.025 0.000 0.729 160 K HN 0.497 nan 8.250 nan 0.000 0.451 161 D N 0.159 120.585 120.400 0.042 0.000 2.123 161 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 161 D C 1.768 178.127 176.300 0.098 0.000 0.992 161 D CA 1.527 55.550 54.000 0.039 0.000 0.833 161 D CB -0.130 40.667 40.800 -0.006 0.000 0.954 161 D HN 0.505 nan 8.370 nan 0.000 0.455 162 C N -0.705 118.706 119.300 0.186 0.000 3.491 162 C HA 0.514 4.974 4.460 -0.000 0.000 0.298 162 C C 0.908 176.081 174.990 0.306 0.000 1.424 162 C CA -1.213 57.947 59.018 0.236 0.000 1.772 162 C CB -0.870 27.020 27.740 0.251 0.000 2.447 162 C HN 0.082 nan 8.230 nan 0.000 0.670 163 I N 2.589 123.296 120.570 0.229 0.000 2.575 163 I HA 0.200 4.370 4.170 -0.000 0.000 0.285 163 I C 0.507 176.540 176.117 -0.140 0.000 1.085 163 I CA 0.579 61.814 61.300 -0.108 0.000 1.403 163 I CB 0.844 38.730 38.000 -0.191 0.000 1.409 163 I HN 0.174 nan 8.210 nan 0.000 0.557 164 D N 5.646 125.874 120.400 -0.287 0.000 2.431 164 D HA 0.087 4.727 4.640 -0.000 0.000 0.235 164 D C -0.898 175.383 176.300 -0.032 0.000 0.980 164 D CA 1.189 55.109 54.000 -0.132 0.000 0.912 164 D CB 0.425 41.150 40.800 -0.125 0.000 1.056 164 D HN 0.549 nan 8.370 nan 0.000 0.494 165 Y N -1.540 118.654 120.300 -0.176 0.000 2.741 165 Y HA 0.644 5.194 4.550 0.000 0.000 0.339 165 Y C -1.923 173.871 175.900 -0.178 0.000 1.226 165 Y CA -1.928 56.087 58.100 -0.141 0.000 1.072 165 Y CB 0.948 39.349 38.460 -0.099 0.000 1.331 165 Y HN -0.120 nan 8.280 nan 0.000 0.453 166 A N 1.781 124.669 122.820 0.114 0.000 2.398 166 A HA 0.667 4.987 4.320 -0.000 0.000 0.301 166 A C -2.195 175.448 177.584 0.099 0.000 1.041 166 A CA -0.689 51.364 52.037 0.026 0.000 0.711 166 A CB 1.460 20.434 19.000 -0.042 0.000 1.240 166 A HN 0.966 nan 8.150 nan 0.000 0.420 167 L N 2.752 124.032 121.223 0.094 0.000 2.290 167 L HA 0.685 5.025 4.340 -0.000 0.000 0.284 167 L C -0.436 176.426 176.870 -0.013 0.000 1.078 167 L CA 0.162 55.031 54.840 0.048 0.000 0.815 167 L CB 0.275 42.371 42.059 0.062 0.000 1.162 167 L HN 0.761 nan 8.230 nan 0.000 0.435 168 C N 2.998 122.275 119.300 -0.039 0.000 3.108 168 C HA 0.788 5.248 4.460 -0.000 0.000 0.321 168 C C -0.478 174.458 174.990 -0.090 0.000 1.357 168 C CA -1.046 57.924 59.018 -0.079 0.000 1.562 168 C CB 1.974 29.666 27.740 -0.079 0.000 2.003 168 C HN 0.554 nan 8.230 nan 0.000 0.460 169 V N 2.566 122.402 119.914 -0.129 0.000 2.487 169 V HA 0.368 4.488 4.120 -0.000 0.000 0.298 169 V C -0.009 176.019 176.094 -0.111 0.000 1.028 169 V CA -0.414 61.819 62.300 -0.112 0.000 0.860 169 V CB 1.426 33.178 31.823 -0.118 0.000 0.991 169 V HN 1.009 nan 8.190 nan 0.000 0.427 170 N N 3.623 122.274 118.700 -0.083 0.000 2.408 170 N HA 0.128 4.868 4.740 -0.000 0.000 0.260 170 N C 0.972 176.446 175.510 -0.059 0.000 1.242 170 N CA -0.332 52.678 53.050 -0.067 0.000 0.959 170 N CB 1.256 39.699 38.487 -0.074 0.000 1.201 170 N HN 0.836 nan 8.380 nan 0.000 0.511 171 E N 0.231 120.421 120.200 -0.017 0.000 2.273 171 E HA -0.291 4.059 4.350 -0.000 0.000 0.198 171 E C 0.779 177.254 176.600 -0.208 0.000 1.002 171 E CA 1.488 57.905 56.400 0.027 0.000 0.828 171 E CB -0.144 29.642 29.700 0.144 0.000 0.747 171 E HN 0.614 nan 8.360 nan 0.000 0.491 172 Q N -0.315 119.230 119.800 -0.425 0.000 2.425 172 Q HA 0.179 4.519 4.340 -0.000 0.000 0.204 172 Q C 1.161 176.995 176.000 -0.278 0.000 0.933 172 Q CA 0.894 56.264 55.803 -0.723 0.000 0.939 172 Q CB 0.881 29.220 28.738 -0.664 0.000 1.044 172 Q HN 0.539 nan 8.270 nan 0.000 0.513 173 G N -0.781 107.935 108.800 -0.141 0.000 2.159 173 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.227 173 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.227 173 G C 0.112 174.977 174.900 -0.059 0.000 0.986 173 G CA 0.151 45.216 45.100 -0.059 0.000 0.651 173 G HN 0.252 nan 8.290 nan 0.000 0.523 174 S N -0.117 115.535 115.700 -0.079 0.000 2.616 174 S HA 0.718 5.188 4.470 -0.000 0.000 0.277 174 S C 0.463 175.027 174.600 -0.061 0.000 1.234 174 S CA -0.600 57.562 58.200 -0.064 0.000 1.028 174 S CB 1.707 64.866 63.200 -0.068 0.000 0.988 174 S HN 0.394 nan 8.310 nan 0.000 0.522 175 L N 2.432 123.624 121.223 -0.053 0.000 2.326 175 L HA 0.558 4.898 4.340 -0.000 0.000 0.278 175 L C -0.347 176.490 176.870 -0.054 0.000 1.092 175 L CA -0.180 54.629 54.840 -0.053 0.000 0.810 175 L CB 0.736 42.767 42.059 -0.047 0.000 1.153 175 L HN 0.574 nan 8.230 nan 0.000 0.439 176 I N 3.658 124.195 120.570 -0.055 0.000 2.571 176 I HA 0.273 4.443 4.170 -0.000 0.000 0.289 176 I C -0.882 175.205 176.117 -0.050 0.000 1.115 176 I CA -0.581 60.687 61.300 -0.053 0.000 1.045 176 I CB 1.630 39.601 38.000 -0.048 0.000 1.238 176 I HN 0.512 nan 8.210 nan 0.000 0.424 177 K N 8.531 128.892 120.400 -0.065 0.000 2.264 177 K HA 0.497 4.817 4.320 -0.000 0.000 0.277 177 K C -1.636 174.934 176.600 -0.050 0.000 1.067 177 K CA -0.553 55.690 56.287 -0.073 0.000 0.900 177 K CB 0.784 33.179 32.500 -0.174 0.000 1.124 177 K HN 0.671 nan 8.250 nan 0.000 0.469 178 L N 4.927 126.150 121.223 -0.001 0.000 2.287 178 L HA 0.253 4.593 4.340 -0.000 0.000 0.287 178 L C 0.804 177.705 176.870 0.051 0.000 1.022 178 L CA -0.794 54.050 54.840 0.007 0.000 0.814 178 L CB 1.519 43.578 42.059 -0.001 0.000 1.217 178 L HN 0.784 nan 8.230 nan 0.000 0.420 179 T N -1.579 112.998 114.554 0.038 0.000 2.726 179 T HA 0.084 4.434 4.350 -0.000 0.000 0.294 179 T C 1.367 176.090 174.700 0.039 0.000 1.013 179 T CA -0.305 61.838 62.100 0.072 0.000 0.996 179 T CB 0.786 69.677 68.868 0.038 0.000 1.016 179 T HN 0.614 nan 8.240 nan 0.000 0.529 180 T N 0.183 114.756 114.554 0.032 0.000 2.624 180 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 180 T C 1.845 176.549 174.700 0.006 0.000 1.041 180 T CA 1.745 63.850 62.100 0.008 0.000 1.159 180 T CB -0.396 68.478 68.868 0.009 0.000 0.863 180 T HN 0.667 nan 8.240 nan 0.000 0.434 181 K N 0.791 121.196 120.400 0.008 0.000 2.057 181 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 181 K C 2.346 178.945 176.600 -0.001 0.000 1.049 181 K CA 1.388 57.677 56.287 0.003 0.000 0.931 181 K CB -0.061 32.441 32.500 0.003 0.000 0.714 181 K HN 0.465 nan 8.250 nan 0.000 0.440 182 E N 0.458 120.657 120.200 -0.001 0.000 2.204 182 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 182 E C 1.824 178.419 176.600 -0.009 0.000 0.989 182 E CA 0.650 57.047 56.400 -0.006 0.000 0.824 182 E CB 0.018 29.713 29.700 -0.007 0.000 0.756 182 E HN 0.301 nan 8.360 nan 0.000 0.477 183 L N 0.705 121.923 121.223 -0.008 0.000 2.376 183 L HA -0.068 4.272 4.340 -0.000 0.000 0.219 183 L C 0.305 177.162 176.870 -0.022 0.000 1.133 183 L CA 0.441 55.271 54.840 -0.016 0.000 0.816 183 L CB -0.281 41.769 42.059 -0.016 0.000 0.933 183 L HN 0.103 nan 8.230 nan 0.000 0.449 184 E N 0.670 120.861 120.200 -0.015 0.000 2.269 184 E HA -0.225 4.125 4.350 -0.000 0.000 0.223 184 E C -0.331 176.257 176.600 -0.020 0.000 1.244 184 E CA -0.045 56.345 56.400 -0.016 0.000 0.713 184 E CB -1.435 28.254 29.700 -0.019 0.000 1.178 184 E HN 0.408 nan 8.360 nan 0.000 0.370 185 L N 0.720 121.935 121.223 -0.013 0.000 2.513 185 L HA 0.136 4.476 4.340 -0.000 0.000 0.272 185 L C 0.736 177.607 176.870 0.001 0.000 1.187 185 L CA 0.544 55.378 54.840 -0.010 0.000 0.895 185 L CB 0.212 42.272 42.059 0.003 0.000 1.147 185 L HN 0.166 nan 8.230 nan 0.000 0.483 186 D N 0.673 121.073 120.400 0.000 0.000 2.781 186 D HA 0.151 4.791 4.640 -0.000 0.000 0.295 186 D C -1.210 175.129 176.300 0.065 0.000 1.143 186 D CA -0.576 53.444 54.000 0.034 0.000 1.076 186 D CB 0.977 41.792 40.800 0.026 0.000 1.444 186 D HN 0.219 nan 8.370 nan 0.000 0.567 187 Y N 2.126 122.412 120.300 -0.023 0.000 2.637 187 Y HA 0.235 4.785 4.550 -0.000 0.000 0.350 187 Y C 0.372 176.262 175.900 -0.017 0.000 1.069 187 Y CA -0.084 58.004 58.100 -0.019 0.000 1.397 187 Y CB -0.017 38.434 38.460 -0.015 0.000 1.163 187 Y HN 0.284 nan 8.280 nan 0.000 0.527 188 R N 2.863 123.112 120.500 -0.419 0.000 3.525 188 R HA -0.313 4.027 4.340 -0.000 0.000 0.276 188 R C -1.198 174.977 176.300 -0.208 0.000 1.116 188 R CA 1.010 56.879 56.100 -0.386 0.000 0.745 188 R CB -2.350 27.576 30.300 -0.624 0.000 1.185 188 R HN 0.960 nan 8.270 nan 0.000 0.454 189 N N -1.333 117.281 118.700 -0.144 0.000 2.927 189 N HA 0.494 5.234 4.740 -0.000 0.000 0.248 189 N C -1.359 174.070 175.510 -0.135 0.000 1.443 189 N CA 0.158 53.121 53.050 -0.145 0.000 0.870 189 N CB 1.718 40.148 38.487 -0.095 0.000 1.444 189 N HN 0.168 nan 8.380 nan 0.000 0.519 190 S N 0.074 115.665 115.700 -0.182 0.000 2.636 190 S HA 0.272 4.742 4.470 -0.000 0.000 0.266 190 S C 0.113 174.623 174.600 -0.151 0.000 1.147 190 S CA -0.810 57.304 58.200 -0.144 0.000 0.815 190 S CB 0.640 63.754 63.200 -0.144 0.000 1.119 190 S HN 0.555 nan 8.310 nan 0.000 0.470 191 I N 1.109 121.622 120.570 -0.094 0.000 2.830 191 I HA -0.037 4.133 4.170 -0.000 0.000 0.263 191 I C 1.219 177.297 176.117 -0.066 0.000 1.230 191 I CA 0.542 61.803 61.300 -0.066 0.000 1.480 191 I CB -0.208 37.771 38.000 -0.035 0.000 1.095 191 I HN 0.600 nan 8.210 nan 0.000 0.455 192 I N 0.608 121.119 120.570 -0.099 0.000 2.286 192 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 192 I C 2.376 178.467 176.117 -0.043 0.000 1.115 192 I CA 1.435 62.712 61.300 -0.039 0.000 1.392 192 I CB -1.387 36.621 38.000 0.012 0.000 1.065 192 I HN 0.409 nan 8.210 nan 0.000 0.418 193 Q N 0.895 120.501 119.800 -0.323 0.000 1.994 193 Q HA -0.140 4.200 4.340 -0.000 0.000 0.198 193 Q C 2.164 178.156 176.000 -0.014 0.000 0.976 193 Q CA 0.943 56.579 55.803 -0.278 0.000 0.828 193 Q CB -0.253 28.191 28.738 -0.491 0.000 0.894 193 Q HN 0.455 nan 8.270 nan 0.000 0.432 194 K N 1.205 121.577 120.400 -0.046 0.000 2.103 194 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 194 K C 1.312 177.942 176.600 0.050 0.000 1.048 194 K CA 1.428 57.717 56.287 0.003 0.000 0.930 194 K CB -0.122 32.369 32.500 -0.016 0.000 0.716 194 K HN 0.550 nan 8.250 nan 0.000 0.444 195 E N -0.322 119.920 120.200 0.070 0.000 2.869 195 E HA 0.028 4.378 4.350 -0.000 0.000 0.207 195 E C -0.796 175.922 176.600 0.198 0.000 0.986 195 E CA -0.528 55.936 56.400 0.107 0.000 1.131 195 E CB -0.436 29.301 29.700 0.061 0.000 1.098 195 E HN 0.174 nan 8.360 nan 0.000 0.459 196 H N 0.644 119.785 119.070 0.119 0.000 2.394 196 H HA -0.189 4.367 4.556 -0.000 0.000 0.322 196 H C -1.194 174.275 175.328 0.236 0.000 1.012 196 H CA 0.457 56.630 56.048 0.207 0.000 1.084 196 H CB -1.506 28.361 29.762 0.175 0.000 1.597 196 H HN 0.413 nan 8.280 nan 0.000 0.375 197 L N 0.819 122.079 121.223 0.061 0.000 2.387 197 L HA 0.530 4.870 4.340 -0.000 0.000 0.266 197 L C 0.320 177.039 176.870 -0.251 0.000 1.059 197 L CA -0.844 53.953 54.840 -0.071 0.000 0.801 197 L CB 1.612 43.643 42.059 -0.047 0.000 1.223 197 L HN 0.208 nan 8.230 nan 0.000 0.456 198 V N 2.456 122.074 119.914 -0.493 0.000 2.417 198 V HA 0.432 4.552 4.120 -0.000 0.000 0.291 198 V C -0.336 175.535 176.094 -0.372 0.000 1.024 198 V CA -0.610 61.208 62.300 -0.803 0.000 0.861 198 V CB 1.990 32.900 31.823 -1.522 0.000 0.985 198 V HN 0.406 nan 8.190 nan 0.000 0.436 199 V N 8.134 127.906 119.914 -0.237 0.000 2.530 199 V HA 0.250 4.370 4.120 -0.000 0.000 0.282 199 V C 0.882 176.907 176.094 -0.115 0.000 1.048 199 V CA 0.120 62.346 62.300 -0.123 0.000 0.997 199 V CB 1.286 33.077 31.823 -0.053 0.000 0.987 199 V HN 0.885 nan 8.190 nan 0.000 0.477 200 L N 2.759 123.937 121.223 -0.075 0.000 2.500 200 L HA 0.462 4.802 4.340 -0.000 0.000 0.219 200 L C 0.786 177.659 176.870 0.004 0.000 1.057 200 L CA 0.466 55.282 54.840 -0.041 0.000 0.854 200 L CB 0.491 42.532 42.059 -0.031 0.000 1.078 200 L HN 0.770 nan 8.230 nan 0.000 0.480 201 E N -0.433 119.768 120.200 0.002 0.000 2.388 201 E HA 0.609 4.959 4.350 -0.000 0.000 0.280 201 E C -1.976 174.591 176.600 -0.055 0.000 1.019 201 E CA -0.512 55.892 56.400 0.007 0.000 0.806 201 E CB 2.314 32.079 29.700 0.109 0.000 1.246 201 E HN -0.022 nan 8.360 nan 0.000 0.443 202 A N 1.430 124.168 122.820 -0.137 0.000 2.414 202 A HA 0.893 5.213 4.320 -0.000 0.000 0.306 202 A C -1.353 175.904 177.584 -0.545 0.000 1.054 202 A CA -0.054 51.764 52.037 -0.365 0.000 0.724 202 A CB 1.812 20.591 19.000 -0.369 0.000 1.267 202 A HN 0.612 nan 8.150 nan 0.000 0.418 203 A N 1.164 123.421 122.820 -0.938 0.000 2.342 203 A HA 0.890 5.210 4.320 -0.000 0.000 0.323 203 A C -1.100 175.945 177.584 -0.899 0.000 1.125 203 A CA -0.349 51.181 52.037 -0.845 0.000 0.785 203 A CB 0.447 18.706 19.000 -1.235 0.000 1.221 203 A HN 0.754 nan 8.150 nan 0.000 0.463 204 F N -0.061 119.762 119.950 -0.212 0.000 2.611 204 F HA 0.717 5.244 4.527 0.000 0.000 0.324 204 F C 0.483 176.233 175.800 -0.083 0.000 1.061 204 F CA -0.461 57.466 58.000 -0.123 0.000 0.954 204 F CB 2.786 41.740 39.000 -0.076 0.000 1.301 204 F HN 0.390 nan 8.300 nan 0.000 0.482 205 T N 2.813 117.466 114.554 0.165 0.000 2.881 205 T HA 0.662 5.012 4.350 -0.000 0.000 0.291 205 T C -0.974 173.784 174.700 0.096 0.000 0.990 205 T CA -0.382 61.773 62.100 0.091 0.000 0.976 205 T CB 1.178 70.081 68.868 0.059 0.000 0.970 205 T HN 0.198 nan 8.240 nan 0.000 0.438 206 L N 2.084 123.347 121.223 0.066 0.000 2.271 206 L HA 0.924 5.264 4.340 -0.000 0.000 0.265 206 L C 0.098 176.995 176.870 0.045 0.000 1.013 206 L CA -0.826 54.047 54.840 0.054 0.000 0.820 206 L CB 1.244 43.322 42.059 0.032 0.000 1.352 206 L HN 0.729 nan 8.230 nan 0.000 0.443 207 A N 0.715 123.561 122.820 0.043 0.000 2.317 207 A HA 0.799 5.119 4.320 -0.000 0.000 0.327 207 A C -2.528 175.078 177.584 0.038 0.000 1.178 207 A CA -1.575 50.486 52.037 0.039 0.000 0.817 207 A CB 0.242 19.265 19.000 0.038 0.000 1.189 207 A HN 0.442 nan 8.150 nan 0.000 0.489 208 P HA 0.301 nan 4.420 nan 0.000 0.265 208 P C 0.443 177.763 177.300 0.033 0.000 1.187 208 P CA 0.619 63.742 63.100 0.038 0.000 0.766 208 P CB 0.886 32.607 31.700 0.035 0.000 0.820 209 G N 1.255 110.075 108.800 0.033 0.000 2.866 209 G HA2 0.517 4.477 3.960 -0.000 0.000 0.289 209 G HA3 0.517 4.477 3.960 -0.000 0.000 0.289 209 G C -1.509 173.404 174.900 0.021 0.000 1.396 209 G CA -0.720 44.395 45.100 0.026 0.000 0.848 209 G HN 0.336 nan 8.290 nan 0.000 0.515 210 K N 0.801 121.211 120.400 0.016 0.000 2.292 210 K HA 0.299 4.619 4.320 -0.000 0.000 0.270 210 K C 1.497 178.101 176.600 0.006 0.000 1.062 210 K CA -0.459 55.834 56.287 0.010 0.000 0.916 210 K CB 0.824 33.328 32.500 0.008 0.000 1.166 210 K HN 0.502 nan 8.250 nan 0.000 0.458 211 M N 2.229 121.830 119.600 0.003 0.000 2.146 211 M HA -0.257 4.223 4.480 -0.000 0.000 0.256 211 M C 1.607 177.903 176.300 -0.006 0.000 1.075 211 M CA 2.559 57.857 55.300 -0.003 0.000 1.082 211 M CB -0.121 32.472 32.600 -0.012 0.000 1.355 211 M HN 0.779 nan 8.290 nan 0.000 0.402 212 T N -2.527 112.023 114.554 -0.006 0.000 2.867 212 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 212 T C 1.410 176.107 174.700 -0.006 0.000 1.057 212 T CA 1.578 63.673 62.100 -0.008 0.000 1.136 212 T CB -0.552 68.312 68.868 -0.007 0.000 0.874 212 T HN 0.566 nan 8.240 nan 0.000 0.466 213 E N 0.864 121.063 120.200 -0.002 0.000 2.107 213 E HA 0.078 4.428 4.350 -0.000 0.000 0.191 213 E C 2.184 178.785 176.600 0.001 0.000 0.982 213 E CA 0.796 57.196 56.400 0.001 0.000 0.809 213 E CB -0.266 29.437 29.700 0.005 0.000 0.756 213 E HN 0.513 nan 8.360 nan 0.000 0.459 214 I N 1.098 121.670 120.570 0.002 0.000 2.226 214 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 214 I C 2.659 178.773 176.117 -0.006 0.000 1.100 214 I CA 1.040 62.341 61.300 0.002 0.000 1.374 214 I CB -0.057 37.945 38.000 0.004 0.000 1.057 214 I HN 0.062 nan 8.210 nan 0.000 0.413 215 Q N 1.144 120.938 119.800 -0.010 0.000 2.084 215 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 215 Q C 2.176 178.166 176.000 -0.017 0.000 0.978 215 Q CA 2.151 57.945 55.803 -0.015 0.000 0.844 215 Q CB -0.309 28.419 28.738 -0.016 0.000 0.898 215 Q HN 0.492 nan 8.270 nan 0.000 0.426 216 A N 0.446 123.257 122.820 -0.014 0.000 1.933 216 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 216 A C 2.057 179.628 177.584 -0.021 0.000 1.175 216 A CA 1.745 53.772 52.037 -0.016 0.000 0.628 216 A CB -0.567 18.425 19.000 -0.013 0.000 0.814 216 A HN 0.389 nan 8.150 nan 0.000 0.444 217 K N -0.890 119.501 120.400 -0.015 0.000 2.025 217 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 217 K C 2.109 178.692 176.600 -0.029 0.000 1.049 217 K CA 1.469 57.745 56.287 -0.017 0.000 0.933 217 K CB -0.243 32.260 32.500 0.005 0.000 0.714 217 K HN 0.499 nan 8.250 nan 0.000 0.438 218 M N 1.012 120.599 119.600 -0.022 0.000 2.080 218 M HA -0.196 4.284 4.480 -0.000 0.000 0.260 218 M C 1.548 177.826 176.300 -0.037 0.000 1.068 218 M CA 1.611 56.894 55.300 -0.028 0.000 1.109 218 M CB -0.344 32.240 32.600 -0.028 0.000 1.342 218 M HN 0.107 nan 8.290 nan 0.000 0.405 219 D N 0.438 120.818 120.400 -0.034 0.000 2.123 219 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 219 D C 1.520 177.791 176.300 -0.048 0.000 0.992 219 D CA 1.596 55.575 54.000 -0.035 0.000 0.833 219 D CB -0.503 40.281 40.800 -0.028 0.000 0.954 219 D HN 0.419 nan 8.370 nan 0.000 0.455 220 D N -0.184 120.181 120.400 -0.059 0.000 2.117 220 D HA -0.068 4.572 4.640 -0.000 0.000 0.198 220 D C 2.151 178.371 176.300 -0.134 0.000 0.982 220 D CA 0.609 54.560 54.000 -0.081 0.000 0.828 220 D CB -0.066 40.688 40.800 -0.077 0.000 0.967 220 D HN 0.101 nan 8.370 nan 0.000 0.464 221 L N -0.191 120.934 121.223 -0.163 0.000 2.141 221 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 221 L C 2.372 179.153 176.870 -0.147 0.000 1.094 221 L CA 1.126 55.797 54.840 -0.280 0.000 0.763 221 L CB -0.556 41.373 42.059 -0.216 0.000 0.908 221 L HN 0.146 nan 8.230 nan 0.000 0.437 222 T N -0.950 113.563 114.554 -0.068 0.000 2.770 222 T HA -0.210 4.140 4.350 -0.000 0.000 0.263 222 T C 1.762 176.447 174.700 -0.025 0.000 1.039 222 T CA 1.347 63.433 62.100 -0.023 0.000 1.142 222 T CB -0.019 68.838 68.868 -0.019 0.000 0.868 222 T HN 0.351 nan 8.240 nan 0.000 0.435 223 E N 1.096 121.271 120.200 -0.042 0.000 2.038 223 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 223 E C 2.436 179.016 176.600 -0.033 0.000 1.000 223 E CA 1.017 57.396 56.400 -0.035 0.000 0.803 223 E CB -0.049 29.627 29.700 -0.040 0.000 0.750 223 E HN 0.287 nan 8.360 nan 0.000 0.448 224 R N 0.508 120.968 120.500 -0.067 0.000 2.094 224 R HA -0.197 4.143 4.340 -0.000 0.000 0.239 224 R C 2.660 178.971 176.300 0.019 0.000 1.137 224 R CA 1.956 58.021 56.100 -0.058 0.000 0.943 224 R CB -0.268 29.925 30.300 -0.178 0.000 0.850 224 R HN 0.091 nan 8.270 nan 0.000 0.433 225 R N 0.566 121.095 120.500 0.049 0.000 2.081 225 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 225 R C 1.955 178.294 176.300 0.065 0.000 1.131 225 R CA 2.015 58.197 56.100 0.137 0.000 0.960 225 R CB -0.131 30.282 30.300 0.188 0.000 0.856 225 R HN 0.386 nan 8.270 nan 0.000 0.436 226 E N -0.018 120.200 120.200 0.030 0.000 2.118 226 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 226 E C 1.854 178.456 176.600 0.004 0.000 0.992 226 E CA 1.707 58.111 56.400 0.006 0.000 0.804 226 E CB 0.000 29.698 29.700 -0.004 0.000 0.741 226 E HN 0.452 nan 8.360 nan 0.000 0.458 227 S N 0.187 115.895 115.700 0.013 0.000 2.481 227 S HA -0.033 4.437 4.470 -0.000 0.000 0.231 227 S C 1.547 176.165 174.600 0.029 0.000 0.996 227 S CA 0.632 58.841 58.200 0.014 0.000 0.942 227 S CB 0.119 63.325 63.200 0.010 0.000 0.768 227 S HN 0.119 nan 8.310 nan 0.000 0.520 228 K N 0.044 120.475 120.400 0.052 0.000 2.399 228 K HA 0.268 4.588 4.320 -0.000 0.000 0.196 228 K C 0.259 176.914 176.600 0.091 0.000 1.103 228 K CA 0.136 56.478 56.287 0.092 0.000 0.986 228 K CB 0.454 33.047 32.500 0.155 0.000 0.952 228 K HN 0.433 nan 8.250 nan 0.000 0.541 229 Q N 1.470 121.257 119.800 -0.022 0.000 2.345 229 Q HA 0.248 4.588 4.340 -0.000 0.000 0.268 229 Q C -2.577 173.283 176.000 -0.233 0.000 1.054 229 Q CA -2.332 53.316 55.803 -0.258 0.000 0.835 229 Q CB 1.954 30.465 28.738 -0.378 0.000 1.339 229 Q HN -0.130 nan 8.270 nan 0.000 0.447 230 P HA 0.061 nan 4.420 nan 0.000 0.230 230 P C 0.193 177.455 177.300 -0.064 0.000 1.791 230 P CA 0.235 63.280 63.100 -0.091 0.000 1.020 230 P CB -0.158 31.562 31.700 0.032 0.000 1.977 231 L N 0.950 122.128 121.223 -0.076 0.000 2.456 231 L HA -0.114 4.226 4.340 -0.000 0.000 0.224 231 L C 2.266 179.125 176.870 -0.017 0.000 1.148 231 L CA 1.076 55.913 54.840 -0.006 0.000 0.825 231 L CB -0.493 41.564 42.059 -0.003 0.000 0.937 231 L HN 0.257 nan 8.230 nan 0.000 0.450 232 E N -0.423 119.707 120.200 -0.118 0.000 2.489 232 E HA -0.075 4.275 4.350 -0.000 0.000 0.193 232 E C -0.288 176.110 176.600 -0.336 0.000 1.057 232 E CA 0.030 56.277 56.400 -0.255 0.000 0.866 232 E CB 0.092 29.561 29.700 -0.385 0.000 0.916 232 E HN 0.365 nan 8.360 nan 0.000 0.500 233 Y N 0.693 120.989 120.300 -0.007 0.000 2.485 233 Y HA 0.426 4.976 4.550 0.000 0.000 0.345 233 Y C -2.190 173.706 175.900 -0.007 0.000 0.998 233 Y CA -3.038 55.058 58.100 -0.006 0.000 1.059 233 Y CB 1.768 40.244 38.460 0.026 0.000 1.234 233 Y HN -0.127 nan 8.280 nan 0.000 0.461 234 P HA 0.088 nan 4.420 nan 0.000 0.266 234 P C -0.758 176.692 177.300 0.249 0.000 1.195 234 P CA 0.127 63.217 63.100 -0.017 0.000 0.768 234 P CB 0.826 32.518 31.700 -0.014 0.000 0.838 235 S N 1.830 117.794 115.700 0.440 0.000 2.615 235 S HA 0.523 4.993 4.470 -0.000 0.000 0.269 235 S C -1.384 173.463 174.600 0.411 0.000 1.161 235 S CA -0.814 57.682 58.200 0.493 0.000 0.817 235 S CB 1.119 64.639 63.200 0.533 0.000 1.131 235 S HN 0.578 nan 8.310 nan 0.000 0.467 236 C N 1.868 121.327 119.300 0.265 0.000 2.379 236 C HA 0.890 5.350 4.460 -0.000 0.000 0.323 236 C C 0.885 175.840 174.990 -0.059 0.000 1.262 236 C CA 0.456 59.486 59.018 0.020 0.000 1.581 236 C CB -0.204 27.455 27.740 -0.136 0.000 2.221 236 C HN 1.224 nan 8.230 nan 0.000 0.497 237 G N 3.938 112.612 108.800 -0.210 0.000 2.400 237 G HA2 0.483 4.443 3.960 -0.000 0.000 0.301 237 G HA3 0.483 4.443 3.960 -0.000 0.000 0.301 237 G C 0.175 174.737 174.900 -0.562 0.000 1.154 237 G CA 0.246 44.997 45.100 -0.583 0.000 0.852 237 G HN 1.960 nan 8.290 nan 0.000 0.511 238 S N -0.072 115.163 115.700 -0.774 0.000 3.995 238 S HA -0.193 4.277 4.470 -0.000 0.000 0.195 238 S C 1.350 175.786 174.600 -0.272 0.000 0.580 238 S CA 0.184 58.145 58.200 -0.400 0.000 1.355 238 S CB -1.147 61.904 63.200 -0.248 0.000 1.717 238 S HN 0.820 nan 8.310 nan 0.000 0.343 239 V N 1.606 121.322 119.914 -0.329 0.000 2.427 239 V HA 0.003 4.123 4.120 -0.000 0.000 0.248 239 V C 1.038 176.816 176.094 -0.528 0.000 1.051 239 V CA 1.353 63.354 62.300 -0.499 0.000 1.048 239 V CB -0.856 30.487 31.823 -0.799 0.000 0.666 239 V HN 0.762 nan 8.190 nan 0.000 0.456 240 F N -0.902 119.045 119.950 -0.006 0.000 2.541 240 F HA 0.542 5.069 4.527 -0.000 0.000 0.331 240 F C 0.567 176.382 175.800 0.023 0.000 1.057 240 F CA -0.978 57.032 58.000 0.016 0.000 0.975 240 F CB 0.857 39.875 39.000 0.029 0.000 1.246 240 F HN -0.131 nan 8.300 nan 0.000 0.484 241 Q N 0.513 120.468 119.800 0.258 0.000 2.312 241 Q HA 0.302 4.642 4.340 -0.000 0.000 0.236 241 Q C -0.321 175.770 176.000 0.151 0.000 0.965 241 Q CA -0.760 55.140 55.803 0.161 0.000 0.894 241 Q CB 1.078 29.890 28.738 0.124 0.000 1.225 241 Q HN 0.443 nan 8.270 nan 0.000 0.478 242 R N 2.485 123.057 120.500 0.121 0.000 2.234 242 R HA 0.256 4.596 4.340 -0.000 0.000 0.324 242 R C -2.210 174.100 176.300 0.017 0.000 1.054 242 R CA -1.519 54.624 56.100 0.072 0.000 0.912 242 R CB 0.466 30.796 30.300 0.051 0.000 1.030 242 R HN 0.421 nan 8.270 nan 0.000 0.455 243 P HA 0.250 nan 4.420 nan 0.000 0.276 243 P C -2.670 174.622 177.300 -0.014 0.000 1.244 243 P CA -1.666 61.426 63.100 -0.013 0.000 0.801 243 P CB 0.244 31.919 31.700 -0.041 0.000 1.006 244 P HA 0.030 nan 4.420 nan 0.000 0.264 244 P C 1.131 178.430 177.300 -0.002 0.000 1.183 244 P CA 1.323 64.411 63.100 -0.021 0.000 0.763 244 P CB -0.220 31.476 31.700 -0.007 0.000 0.807 245 G N 0.991 109.701 108.800 -0.150 0.000 2.196 245 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.268 245 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.268 245 G C 0.284 174.795 174.900 -0.649 0.000 0.975 245 G CA 0.136 45.028 45.100 -0.347 0.000 0.648 245 G HN 0.750 nan 8.290 nan 0.000 0.538 246 H N -1.909 117.009 119.070 -0.253 0.000 2.943 246 H HA 0.621 5.177 4.556 -0.000 0.000 0.323 246 H C -1.140 173.956 175.328 -0.386 0.000 1.296 246 H CA -0.911 54.981 56.048 -0.260 0.000 1.155 246 H CB 1.167 30.812 29.762 -0.194 0.000 1.882 246 H HN 0.040 nan 8.280 nan 0.000 0.553 247 F N -0.009 119.990 119.950 0.083 0.000 2.482 247 F HA 0.350 4.877 4.527 0.000 0.000 0.331 247 F C 1.217 177.029 175.800 0.020 0.000 1.115 247 F CA -0.480 57.549 58.000 0.049 0.000 0.955 247 F CB 1.826 40.851 39.000 0.041 0.000 1.136 247 F HN 0.715 nan 8.300 nan 0.000 0.452 248 A N 3.012 125.963 122.820 0.218 0.000 1.892 248 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 248 A C 2.340 180.005 177.584 0.134 0.000 1.188 248 A CA 2.195 54.304 52.037 0.119 0.000 0.631 248 A CB -1.379 17.735 19.000 0.190 0.000 0.822 248 A HN 0.972 nan 8.150 nan 0.000 0.447 249 G N -0.789 108.142 108.800 0.217 0.000 2.432 249 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 249 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 249 G C 1.680 176.638 174.900 0.097 0.000 1.135 249 G CA 1.121 46.334 45.100 0.189 0.000 0.767 249 G HN 0.584 nan 8.290 nan 0.000 0.550 250 K N -0.355 120.103 120.400 0.097 0.000 2.062 250 K HA 0.169 4.489 4.320 -0.000 0.000 0.205 250 K C 2.501 179.092 176.600 -0.014 0.000 1.051 250 K CA 0.381 56.701 56.287 0.055 0.000 0.941 250 K CB -0.215 32.355 32.500 0.116 0.000 0.719 250 K HN 0.257 nan 8.250 nan 0.000 0.440 251 L N 0.833 121.996 121.223 -0.100 0.000 2.017 251 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 251 L C 2.361 179.160 176.870 -0.118 0.000 1.073 251 L CA 1.207 55.843 54.840 -0.341 0.000 0.745 251 L CB -0.373 41.416 42.059 -0.451 0.000 0.894 251 L HN 0.147 nan 8.230 nan 0.000 0.432 252 I N -0.554 119.997 120.570 -0.031 0.000 2.208 252 I HA -0.362 3.808 4.170 -0.000 0.000 0.245 252 I C 2.755 178.927 176.117 0.091 0.000 1.097 252 I CA 1.452 62.780 61.300 0.046 0.000 1.363 252 I CB -0.232 37.830 38.000 0.103 0.000 1.051 252 I HN 0.385 nan 8.210 nan 0.000 0.413 253 Q N 0.599 120.450 119.800 0.085 0.000 2.046 253 Q HA -0.241 4.099 4.340 -0.000 0.000 0.200 253 Q C 1.495 177.561 176.000 0.110 0.000 0.975 253 Q CA 1.742 57.600 55.803 0.092 0.000 0.836 253 Q CB 0.053 28.830 28.738 0.065 0.000 0.896 253 Q HN 0.421 nan 8.270 nan 0.000 0.428 254 D N -0.080 120.399 120.400 0.131 0.000 2.350 254 D HA -0.046 4.594 4.640 -0.000 0.000 0.216 254 D C 1.082 177.546 176.300 0.273 0.000 0.968 254 D CA 0.613 54.742 54.000 0.215 0.000 0.894 254 D CB 0.107 41.088 40.800 0.301 0.000 0.909 254 D HN 0.099 nan 8.370 nan 0.000 0.520 255 S N 0.486 116.338 115.700 0.254 0.000 2.605 255 S HA -0.041 4.429 4.470 -0.000 0.000 0.217 255 S C 0.575 175.235 174.600 0.100 0.000 0.958 255 S CA -0.217 58.096 58.200 0.189 0.000 0.919 255 S CB -0.118 63.195 63.200 0.189 0.000 0.780 255 S HN 0.217 nan 8.310 nan 0.000 0.507 256 N N 0.789 119.554 118.700 0.108 0.000 2.740 256 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 256 N C 0.169 175.751 175.510 0.119 0.000 1.062 256 N CA 0.343 53.452 53.050 0.098 0.000 0.704 256 N CB -1.912 36.622 38.487 0.079 0.000 0.968 256 N HN 0.447 nan 8.380 nan 0.000 0.547 257 L N -0.398 120.900 121.223 0.126 0.000 2.529 257 L HA 0.142 4.482 4.340 -0.000 0.000 0.223 257 L C 1.092 178.074 176.870 0.187 0.000 1.113 257 L CA 0.095 55.030 54.840 0.158 0.000 0.861 257 L CB -0.044 42.091 42.059 0.127 0.000 1.012 257 L HN 0.329 nan 8.230 nan 0.000 0.461 258 Q N 0.151 120.041 119.800 0.149 0.000 2.286 258 Q HA 0.120 4.460 4.340 -0.000 0.000 0.290 258 Q C 1.170 177.245 176.000 0.126 0.000 1.049 258 Q CA 1.010 56.895 55.803 0.137 0.000 0.923 258 Q CB 0.469 29.274 28.738 0.111 0.000 1.183 258 Q HN 0.410 nan 8.270 nan 0.000 0.383 259 G N 2.113 110.977 108.800 0.107 0.000 2.217 259 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.246 259 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.246 259 G C -0.121 174.813 174.900 0.056 0.000 0.990 259 G CA 0.321 45.459 45.100 0.063 0.000 0.627 259 G HN 0.814 nan 8.290 nan 0.000 0.522 260 H N 1.138 120.227 119.070 0.032 0.000 2.975 260 H HA 0.586 5.142 4.556 -0.000 0.000 0.303 260 H C 0.695 175.997 175.328 -0.043 0.000 1.023 260 H CA 0.425 56.477 56.048 0.008 0.000 1.473 260 H CB 0.335 30.144 29.762 0.079 0.000 1.498 260 H HN 0.484 nan 8.280 nan 0.000 0.549 261 R N 4.979 125.270 120.500 -0.348 0.000 2.778 261 R HA 0.528 4.868 4.340 -0.000 0.000 0.277 261 R C -1.364 174.773 176.300 -0.271 0.000 0.977 261 R CA -0.835 55.129 56.100 -0.226 0.000 0.950 261 R CB 1.043 31.230 30.300 -0.189 0.000 1.165 261 R HN 0.696 nan 8.270 nan 0.000 0.474 262 I N 4.031 124.506 120.570 -0.159 0.000 2.500 262 I HA 0.290 4.460 4.170 -0.000 0.000 0.286 262 I C 0.632 176.681 176.117 -0.114 0.000 1.063 262 I CA -0.169 61.053 61.300 -0.130 0.000 1.062 262 I CB 1.801 39.757 38.000 -0.074 0.000 1.223 262 I HN 1.067 nan 8.210 nan 0.000 0.435 263 G N 4.930 113.670 108.800 -0.099 0.000 2.565 263 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.295 263 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.295 263 G C 0.762 175.604 174.900 -0.097 0.000 1.165 263 G CA 0.342 45.393 45.100 -0.081 0.000 0.977 263 G HN 0.953 nan 8.290 nan 0.000 0.546 264 G N -0.745 107.994 108.800 -0.101 0.000 3.453 264 G HA2 0.550 4.510 3.960 -0.000 0.000 0.263 264 G HA3 0.550 4.510 3.960 -0.000 0.000 0.263 264 G C -0.078 174.724 174.900 -0.164 0.000 1.060 264 G CA 1.068 46.102 45.100 -0.110 0.000 0.793 264 G HN 1.256 nan 8.290 nan 0.000 0.532 265 V N 1.210 120.995 119.914 -0.216 0.000 2.495 265 V HA 0.604 4.724 4.120 -0.000 0.000 0.298 265 V C -0.388 175.564 176.094 -0.237 0.000 1.031 265 V CA -0.895 61.207 62.300 -0.329 0.000 0.871 265 V CB 1.501 32.945 31.823 -0.631 0.000 0.988 265 V HN 0.555 nan 8.190 nan 0.000 0.432 266 E N 2.879 122.960 120.200 -0.197 0.000 2.429 266 E HA 0.674 5.024 4.350 -0.000 0.000 0.276 266 E C -1.623 174.967 176.600 -0.016 0.000 0.953 266 E CA -1.001 55.345 56.400 -0.089 0.000 0.787 266 E CB 2.248 31.891 29.700 -0.094 0.000 1.307 266 E HN 0.231 nan 8.360 nan 0.000 0.458 267 V N 2.096 122.057 119.914 0.077 0.000 2.479 267 V HA 0.043 4.163 4.120 -0.000 0.000 0.281 267 V C 0.514 176.680 176.094 0.121 0.000 1.031 267 V CA 0.077 62.459 62.300 0.138 0.000 1.038 267 V CB 0.926 32.861 31.823 0.187 0.000 0.981 267 V HN 0.742 nan 8.190 nan 0.000 0.478 268 S N 4.102 119.897 115.700 0.157 0.000 2.558 268 S HA -0.023 4.447 4.470 -0.000 0.000 0.293 268 S C 1.478 176.164 174.600 0.142 0.000 1.292 268 S CA 0.195 58.482 58.200 0.145 0.000 1.063 268 S CB 0.701 64.030 63.200 0.214 0.000 0.831 268 S HN 1.050 nan 8.310 nan 0.000 0.499 269 T N 2.050 116.666 114.554 0.103 0.000 3.148 269 T HA 0.162 4.512 4.350 -0.000 0.000 0.253 269 T C 1.289 176.045 174.700 0.094 0.000 1.134 269 T CA 0.447 62.602 62.100 0.092 0.000 1.051 269 T CB -0.053 68.857 68.868 0.069 0.000 0.959 269 T HN 0.686 nan 8.240 nan 0.000 0.525 270 K N 0.153 120.621 120.400 0.114 0.000 2.313 270 K HA 0.042 4.362 4.320 -0.000 0.000 0.197 270 K C 0.090 176.771 176.600 0.136 0.000 1.061 270 K CA 0.074 56.420 56.287 0.099 0.000 0.980 270 K CB 0.480 33.030 32.500 0.084 0.000 0.888 270 K HN 0.355 nan 8.250 nan 0.000 0.502 271 H N -0.472 118.652 119.070 0.091 0.000 3.239 271 H HA 0.290 4.846 4.556 -0.000 0.000 0.320 271 H C -0.222 175.256 175.328 0.249 0.000 1.074 271 H CA 0.056 56.203 56.048 0.166 0.000 1.553 271 H CB 1.632 31.500 29.762 0.178 0.000 1.752 271 H HN 0.176 nan 8.280 nan 0.000 0.513 272 A N 2.950 125.955 122.820 0.308 0.000 2.139 272 A HA -0.119 4.201 4.320 -0.000 0.000 0.221 272 A C 2.177 180.007 177.584 0.409 0.000 1.159 272 A CA 1.713 53.929 52.037 0.298 0.000 0.662 272 A CB -0.457 18.646 19.000 0.173 0.000 0.796 272 A HN 0.700 nan 8.150 nan 0.000 0.463 273 G N -2.274 106.938 108.800 0.686 0.000 2.813 273 G HA2 0.304 4.264 3.960 -0.000 0.000 0.209 273 G HA3 0.304 4.264 3.960 -0.000 0.000 0.209 273 G C 0.158 175.145 174.900 0.145 0.000 1.150 273 G CA -0.118 45.243 45.100 0.435 0.000 0.785 273 G HN 0.310 nan 8.290 nan 0.000 0.535 274 F N -0.115 119.934 119.950 0.164 0.000 2.450 274 F HA 0.638 5.165 4.527 0.000 0.000 0.332 274 F C 0.359 176.230 175.800 0.119 0.000 1.093 274 F CA -0.806 57.242 58.000 0.081 0.000 1.003 274 F CB 2.105 41.132 39.000 0.045 0.000 1.151 274 F HN -0.236 nan 8.300 nan 0.000 0.474 275 M N 4.537 124.309 119.600 0.286 0.000 2.043 275 M HA 0.404 4.884 4.480 -0.000 0.000 0.322 275 M C -1.127 175.301 176.300 0.213 0.000 0.962 275 M CA -0.901 54.515 55.300 0.192 0.000 0.927 275 M CB 1.315 34.022 32.600 0.178 0.000 1.466 275 M HN 0.359 nan 8.290 nan 0.000 0.412 276 V N 0.909 120.870 119.914 0.079 0.000 2.539 276 V HA 0.515 4.635 4.120 -0.000 0.000 0.292 276 V C -0.024 175.999 176.094 -0.119 0.000 1.045 276 V CA -0.799 61.523 62.300 0.036 0.000 0.945 276 V CB 1.536 33.305 31.823 -0.090 0.000 0.993 276 V HN 0.787 nan 8.190 nan 0.000 0.464 277 N N 3.048 121.744 118.700 -0.007 0.000 2.719 277 N HA 0.176 4.916 4.740 -0.000 0.000 0.243 277 N C 0.659 176.109 175.510 -0.101 0.000 1.104 277 N CA 0.157 53.182 53.050 -0.042 0.000 0.981 277 N CB 1.149 39.712 38.487 0.127 0.000 1.290 277 N HN 0.825 nan 8.380 nan 0.000 0.513 278 V N -0.558 119.211 119.914 -0.241 0.000 3.052 278 V HA 0.226 4.346 4.120 -0.000 0.000 0.254 278 V C 0.432 176.465 176.094 -0.101 0.000 1.100 278 V CA 0.802 62.925 62.300 -0.295 0.000 1.112 278 V CB -0.083 31.475 31.823 -0.441 0.000 0.738 278 V HN 0.367 nan 8.190 nan 0.000 0.469 279 D N 0.994 121.342 120.400 -0.087 0.000 2.735 279 D HA 0.208 4.848 4.640 -0.000 0.000 0.291 279 D C 0.160 176.438 176.300 -0.037 0.000 1.205 279 D CA -0.414 53.557 54.000 -0.049 0.000 0.777 279 D CB -0.775 39.989 40.800 -0.060 0.000 1.234 279 D HN 0.255 nan 8.370 nan 0.000 0.520 280 N N 0.654 119.343 118.700 -0.019 0.000 2.725 280 N HA -0.152 4.588 4.740 -0.000 0.000 0.251 280 N C 0.248 175.749 175.510 -0.015 0.000 1.031 280 N CA 1.099 54.141 53.050 -0.013 0.000 0.720 280 N CB -0.798 37.678 38.487 -0.017 0.000 0.930 280 N HN 0.503 nan 8.380 nan 0.000 0.543 281 G N -0.935 107.855 108.800 -0.017 0.000 2.621 281 G HA2 0.520 4.480 3.960 -0.000 0.000 0.271 281 G HA3 0.520 4.480 3.960 -0.000 0.000 0.271 281 G C 0.272 175.192 174.900 0.033 0.000 1.236 281 G CA 0.309 45.396 45.100 -0.022 0.000 0.958 281 G HN 0.642 nan 8.290 nan 0.000 0.512 282 T N -4.215 110.367 114.554 0.047 0.000 2.888 282 T HA 0.585 4.935 4.350 -0.000 0.000 0.288 282 T C 1.334 176.142 174.700 0.179 0.000 1.063 282 T CA 0.272 62.424 62.100 0.088 0.000 1.010 282 T CB 1.572 70.467 68.868 0.045 0.000 1.214 282 T HN 0.959 nan 8.240 nan 0.000 0.533 283 A N 0.433 123.336 122.820 0.137 0.000 2.070 283 A HA 0.073 4.393 4.320 -0.000 0.000 0.220 283 A C 2.159 179.817 177.584 0.123 0.000 1.159 283 A CA 1.907 54.022 52.037 0.130 0.000 0.656 283 A CB -1.551 17.461 19.000 0.020 0.000 0.800 283 A HN 0.913 nan 8.150 nan 0.000 0.453 284 T N 0.018 114.627 114.554 0.091 0.000 2.942 284 T HA -0.074 4.276 4.350 -0.000 0.000 0.265 284 T C 1.331 176.070 174.700 0.065 0.000 1.062 284 T CA 1.233 63.381 62.100 0.079 0.000 1.139 284 T CB -0.257 68.653 68.868 0.071 0.000 0.883 284 T HN 0.444 nan 8.240 nan 0.000 0.468 285 D N 0.445 120.875 120.400 0.049 0.000 2.097 285 D HA -0.031 4.609 4.640 -0.000 0.000 0.197 285 D C 1.810 178.092 176.300 -0.030 0.000 0.984 285 D CA 1.027 55.017 54.000 -0.017 0.000 0.826 285 D CB -0.426 40.324 40.800 -0.083 0.000 0.973 285 D HN 0.398 nan 8.370 nan 0.000 0.460 286 Y N 1.387 121.673 120.300 -0.023 0.000 2.053 286 Y HA -0.232 4.318 4.550 -0.000 0.000 0.277 286 Y C 2.604 178.458 175.900 -0.077 0.000 1.159 286 Y CA 1.879 59.956 58.100 -0.038 0.000 1.125 286 Y CB -0.186 38.247 38.460 -0.046 0.000 0.969 286 Y HN -0.001 nan 8.280 nan 0.000 0.492 287 E N 0.142 120.383 120.200 0.069 0.000 2.085 287 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 287 E C 1.684 178.111 176.600 -0.289 0.000 0.994 287 E CA 1.734 58.049 56.400 -0.142 0.000 0.801 287 E CB -0.253 29.393 29.700 -0.090 0.000 0.743 287 E HN 0.572 nan 8.360 nan 0.000 0.453 288 N N -0.290 118.368 118.700 -0.071 0.000 2.142 288 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 288 N C 1.735 177.302 175.510 0.096 0.000 1.023 288 N CA 0.741 53.810 53.050 0.033 0.000 0.852 288 N CB -0.063 38.463 38.487 0.066 0.000 0.998 288 N HN 0.103 nan 8.380 nan 0.000 0.424 289 L N 1.163 122.427 121.223 0.068 0.000 2.093 289 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 289 L C 1.713 178.709 176.870 0.210 0.000 1.085 289 L CA 1.225 56.150 54.840 0.142 0.000 0.755 289 L CB -0.313 41.781 42.059 0.058 0.000 0.904 289 L HN 0.201 nan 8.230 nan 0.000 0.435 290 I N -1.349 119.295 120.570 0.123 0.000 2.142 290 I HA -0.322 3.848 4.170 -0.000 0.000 0.240 290 I C 2.430 178.739 176.117 0.319 0.000 1.078 290 I CA 1.040 62.462 61.300 0.205 0.000 1.343 290 I CB -0.458 37.556 38.000 0.023 0.000 1.046 290 I HN 0.331 nan 8.210 nan 0.000 0.405 291 H N -0.662 118.536 119.070 0.213 0.000 2.352 291 H HA -0.262 4.294 4.556 -0.000 0.000 0.299 291 H C 1.968 177.386 175.328 0.150 0.000 1.097 291 H CA 1.825 57.974 56.048 0.168 0.000 1.311 291 H CB -0.838 29.011 29.762 0.145 0.000 1.377 291 H HN 0.422 nan 8.280 nan 0.000 0.504 292 Y N 0.878 121.292 120.300 0.190 0.000 2.293 292 Y HA -0.137 4.413 4.550 -0.000 0.000 0.291 292 Y C 2.406 178.320 175.900 0.023 0.000 1.137 292 Y CA 0.802 58.948 58.100 0.075 0.000 1.202 292 Y CB -0.234 38.246 38.460 0.033 0.000 0.990 292 Y HN -0.077 nan 8.280 nan 0.000 0.537 293 V N 0.349 120.333 119.914 0.117 0.000 2.379 293 V HA -0.298 3.822 4.120 -0.000 0.000 0.245 293 V C 2.142 178.172 176.094 -0.107 0.000 1.044 293 V CA 2.175 64.488 62.300 0.021 0.000 1.036 293 V CB -0.550 31.423 31.823 0.249 0.000 0.664 293 V HN 0.424 nan 8.190 nan 0.000 0.453 294 Q N -0.167 119.620 119.800 -0.022 0.000 2.084 294 Q HA -0.261 4.079 4.340 -0.000 0.000 0.202 294 Q C 2.344 178.276 176.000 -0.113 0.000 0.978 294 Q CA 1.948 57.694 55.803 -0.096 0.000 0.844 294 Q CB -0.213 28.560 28.738 0.059 0.000 0.898 294 Q HN 0.607 nan 8.270 nan 0.000 0.426 295 K N 0.087 120.416 120.400 -0.119 0.000 2.025 295 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 295 K C 1.906 178.371 176.600 -0.225 0.000 1.049 295 K CA 1.667 57.861 56.287 -0.156 0.000 0.933 295 K CB 0.022 32.431 32.500 -0.151 0.000 0.714 295 K HN 0.068 nan 8.250 nan 0.000 0.438 296 T N 0.822 115.154 114.554 -0.369 0.000 2.746 296 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 296 T C 1.909 176.512 174.700 -0.162 0.000 1.039 296 T CA 1.341 63.238 62.100 -0.339 0.000 1.142 296 T CB -0.129 68.446 68.868 -0.490 0.000 0.866 296 T HN 0.008 nan 8.240 nan 0.000 0.444 297 V N 1.489 121.331 119.914 -0.121 0.000 2.358 297 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 297 V C 2.530 178.640 176.094 0.027 0.000 1.047 297 V CA 1.562 63.865 62.300 0.004 0.000 1.035 297 V CB -0.507 31.262 31.823 -0.090 0.000 0.658 297 V HN 0.425 nan 8.190 nan 0.000 0.452 298 K N -0.014 120.353 120.400 -0.055 0.000 2.103 298 K HA -0.240 4.080 4.320 -0.000 0.000 0.207 298 K C 2.057 178.629 176.600 -0.047 0.000 1.048 298 K CA 1.897 58.158 56.287 -0.045 0.000 0.930 298 K CB -0.072 32.391 32.500 -0.062 0.000 0.716 298 K HN 0.587 nan 8.250 nan 0.000 0.444 299 E N -0.118 120.035 120.200 -0.078 0.000 2.107 299 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 299 E C 1.894 178.414 176.600 -0.133 0.000 0.982 299 E CA 0.781 57.124 56.400 -0.095 0.000 0.809 299 E CB 0.229 29.865 29.700 -0.106 0.000 0.756 299 E HN 0.198 nan 8.360 nan 0.000 0.459 300 K N -0.093 120.206 120.400 -0.169 0.000 2.116 300 K HA -0.022 4.298 4.320 -0.000 0.000 0.203 300 K C 1.378 177.601 176.600 -0.627 0.000 1.052 300 K CA 0.996 57.040 56.287 -0.406 0.000 0.952 300 K CB 0.106 32.316 32.500 -0.484 0.000 0.729 300 K HN 0.170 nan 8.250 nan 0.000 0.446 301 F N -0.712 119.176 119.950 -0.103 0.000 2.767 301 F HA 0.266 4.793 4.527 -0.000 0.000 0.323 301 F C 1.152 176.889 175.800 -0.106 0.000 1.091 301 F CA 0.144 58.075 58.000 -0.115 0.000 1.192 301 F CB 0.674 39.566 39.000 -0.180 0.000 1.056 301 F HN 0.151 nan 8.300 nan 0.000 0.571 302 G N 1.790 110.618 108.800 0.048 0.000 2.153 302 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.252 302 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.252 302 G C 0.007 174.910 174.900 0.004 0.000 0.994 302 G CA 0.138 45.244 45.100 0.009 0.000 0.698 302 G HN 0.324 nan 8.290 nan 0.000 0.521 303 I N 0.683 121.254 120.570 0.001 0.000 2.412 303 I HA 0.354 4.524 4.170 -0.000 0.000 0.296 303 I C 0.143 176.214 176.117 -0.076 0.000 0.987 303 I CA -0.694 60.572 61.300 -0.057 0.000 1.180 303 I CB 1.434 39.346 38.000 -0.147 0.000 1.340 303 I HN 0.049 nan 8.210 nan 0.000 0.455 304 E N 7.203 127.361 120.200 -0.069 0.000 2.109 304 E HA 0.369 4.719 4.350 -0.000 0.000 0.278 304 E C -0.996 175.549 176.600 -0.093 0.000 0.954 304 E CA -0.571 55.786 56.400 -0.072 0.000 0.779 304 E CB 1.562 31.242 29.700 -0.034 0.000 1.093 304 E HN 0.435 nan 8.360 nan 0.000 0.401 305 L N 3.459 124.577 121.223 -0.176 0.000 2.331 305 L HA 0.207 4.547 4.340 -0.000 0.000 0.278 305 L C 0.187 177.053 176.870 -0.006 0.000 1.106 305 L CA -0.158 54.542 54.840 -0.233 0.000 0.824 305 L CB 0.288 41.871 42.059 -0.792 0.000 1.142 305 L HN 0.388 nan 8.230 nan 0.000 0.443 306 N N 2.411 121.185 118.700 0.123 0.000 2.430 306 N HA 0.332 5.072 4.740 -0.000 0.000 0.292 306 N C -0.526 175.197 175.510 0.354 0.000 1.051 306 N CA -0.873 52.295 53.050 0.198 0.000 0.917 306 N CB 1.331 39.888 38.487 0.117 0.000 1.164 306 N HN 0.457 nan 8.380 nan 0.000 0.484 307 R N 1.386 122.065 120.500 0.298 0.000 2.489 307 R HA -0.065 4.275 4.340 -0.000 0.000 0.287 307 R C 0.643 176.976 176.300 0.056 0.000 1.053 307 R CA 0.274 56.460 56.100 0.143 0.000 1.036 307 R CB 0.617 30.957 30.300 0.068 0.000 0.966 307 R HN 0.723 nan 8.270 nan 0.000 0.432 308 E N 3.276 123.462 120.200 -0.024 0.000 2.206 308 E HA -0.029 4.321 4.350 -0.000 0.000 0.195 308 E C -0.103 176.463 176.600 -0.058 0.000 0.935 308 E CA 0.205 56.591 56.400 -0.023 0.000 0.875 308 E CB 0.133 29.813 29.700 -0.033 0.000 0.841 308 E HN 0.302 nan 8.360 nan 0.000 0.477 309 V N 2.485 122.330 119.914 -0.115 0.000 2.572 309 V HA 0.158 4.278 4.120 -0.000 0.000 0.291 309 V C 0.106 176.153 176.094 -0.077 0.000 1.039 309 V CA -0.113 62.120 62.300 -0.111 0.000 1.055 309 V CB 0.573 32.296 31.823 -0.168 0.000 0.969 309 V HN 0.270 nan 8.190 nan 0.000 0.482 310 R N 5.504 125.974 120.500 -0.050 0.000 2.543 310 R HA 0.442 4.782 4.340 -0.000 0.000 0.277 310 R C -0.624 175.640 176.300 -0.059 0.000 1.074 310 R CA -0.231 55.850 56.100 -0.031 0.000 1.076 310 R CB 0.530 30.829 30.300 -0.003 0.000 0.993 310 R HN 0.759 nan 8.270 nan 0.000 0.459 311 I N 6.869 127.411 120.570 -0.048 0.000 2.418 311 I HA 0.313 4.483 4.170 -0.000 0.000 0.287 311 I C 0.032 176.112 176.117 -0.061 0.000 1.008 311 I CA -0.670 60.590 61.300 -0.066 0.000 1.104 311 I CB 1.423 39.389 38.000 -0.056 0.000 1.264 311 I HN 0.581 nan 8.210 nan 0.000 0.438 312 I N 2.663 123.189 120.570 -0.073 0.000 3.294 312 I HA 1.051 5.221 4.170 -0.000 0.000 0.311 312 I C 0.319 176.384 176.117 -0.087 0.000 1.111 312 I CA -0.752 60.507 61.300 -0.069 0.000 0.976 312 I CB 2.040 40.009 38.000 -0.052 0.000 1.260 312 I HN 0.664 nan 8.210 nan 0.000 0.474 313 G N 1.394 110.148 108.800 -0.077 0.000 2.655 313 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.680 313 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.680 313 G C -1.208 173.624 174.900 -0.113 0.000 1.302 313 G CA -0.721 44.331 45.100 -0.079 0.000 0.872 313 G HN 0.836 nan 8.290 nan 0.000 0.540 314 E N 0.371 120.517 120.200 -0.090 0.000 2.222 314 E HA 0.416 4.766 4.350 -0.000 0.000 0.272 314 E C 0.138 176.681 176.600 -0.094 0.000 0.982 314 E CA -0.751 55.601 56.400 -0.079 0.000 0.842 314 E CB 0.748 30.442 29.700 -0.011 0.000 1.144 314 E HN 0.528 nan 8.360 nan 0.000 0.397 315 H N 2.018 121.094 119.070 0.011 0.000 2.732 315 H HA 0.133 4.689 4.556 -0.000 0.000 0.351 315 H C -1.714 173.619 175.328 0.008 0.000 1.090 315 H CA -1.132 54.925 56.048 0.015 0.000 1.431 315 H CB 0.055 29.830 29.762 0.021 0.000 1.447 315 H HN 0.187 nan 8.280 nan 0.000 0.582 316 P HA 0.040 nan 4.420 nan 0.000 0.269 316 P C -0.164 177.171 177.300 0.057 0.000 1.215 316 P CA -0.006 63.133 63.100 0.065 0.000 0.780 316 P CB 1.193 32.922 31.700 0.049 0.000 0.898 317 K N 0.000 120.420 120.400 0.033 0.000 2.780 317 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 317 K CA 0.000 56.301 56.287 0.023 0.000 0.838 317 K CB 0.000 32.513 32.500 0.022 0.000 1.064 317 K HN 0.000 nan 8.250 nan 0.000 0.543