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 3ivd_1_B DATA FIRST_RESID 22 DATA SEQUENCE AKDVTIIYTN DLHAHVEPYK VPWIADGKRD IGGWANITTL VKQEKAKNKA DATA SEQUENCE TWFFDAGDYF TGPYISSLTK GKAIIDIXNT XPFDAVTIGN HEFDHGWDNT DATA SEQUENCE LLQLSQAKFP IVQGNIFYQN SSKSFWDKPY TIIEKDGVKI GVIGLHGVFA DATA SEQUENCE FNDTVSAATR VGIEARDEIK WLQRYIDELK GKVDLTVALI HEGVPARQSS DATA SEQUENCE XGGTDVRRAL DKDIQTASQV KGLDILITGH AHVGTPEPIK VGNTLILSTD DATA SEQUENCE SGGIDVGKLV LDYKEKPHNF TVKNFELKTI YADEWKPDQQ TKQVIDGWNK DATA SEQUENCE KLDEVVQQTV AQSPVELKRA YGESASLGNL AADALLAAAG KNTQLALTNS DATA SEQUENCE GGIRNEIPAG AITXGGVIST FPFPNELVTX ELTGKQLRSL XEHGASLSNG DATA SEQUENCE VLQVSKGLEX KYDSSKPVGQ RVITLTLNGK PIEDATVYHI ATQSFLADGG DATA SEQUENCE DGFTAFTEGK ARNITGGYYV YHAVVDYFKA GNTITDEQLN GXRVKDIKE 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 22 A HA 0.000 nan 4.320 nan 0.000 0.244 22 A C 0.000 177.618 177.584 0.057 0.000 1.274 22 A CA 0.000 52.051 52.037 0.024 0.000 0.836 22 A CB 0.000 19.015 19.000 0.025 0.000 0.831 23 K N 2.138 122.595 120.400 0.096 0.000 2.594 23 K HA 0.332 4.650 4.320 -0.003 0.000 0.262 23 K C -1.989 174.711 176.600 0.167 0.000 0.954 23 K CA -0.563 55.803 56.287 0.130 0.000 0.917 23 K CB 1.119 33.716 32.500 0.162 0.000 1.343 23 K HN 0.635 nan 8.250 nan 0.000 0.428 24 D N 2.581 123.064 120.400 0.138 0.000 2.343 24 D HA 0.169 4.807 4.640 -0.003 0.000 0.255 24 D C -0.677 175.730 176.300 0.178 0.000 1.187 24 D CA 0.083 54.168 54.000 0.142 0.000 0.875 24 D CB 1.449 42.310 40.800 0.103 0.000 1.136 24 D HN 0.161 nan 8.370 nan 0.000 0.469 25 V N 3.453 123.483 119.914 0.193 0.000 2.357 25 V HA 0.290 4.408 4.120 -0.003 0.000 0.284 25 V C 0.197 176.408 176.094 0.196 0.000 1.018 25 V CA -0.416 62.023 62.300 0.232 0.000 0.841 25 V CB 1.730 33.613 31.823 0.100 0.000 0.991 25 V HN 0.490 nan 8.190 nan 0.000 0.437 26 T N 6.913 121.634 114.554 0.277 0.000 2.779 26 T HA 0.636 4.985 4.350 -0.003 0.000 0.280 26 T C -0.269 174.582 174.700 0.252 0.000 0.987 26 T CA -0.157 62.062 62.100 0.198 0.000 0.966 26 T CB 0.971 69.911 68.868 0.120 0.000 0.933 26 T HN 0.366 nan 8.240 nan 0.000 0.442 27 I N 4.369 125.049 120.570 0.184 0.000 2.382 27 I HA 0.458 4.626 4.170 -0.003 0.000 0.286 27 I C -0.422 175.831 176.117 0.227 0.000 1.002 27 I CA -0.752 60.664 61.300 0.194 0.000 1.135 27 I CB 1.354 39.471 38.000 0.195 0.000 1.288 27 I HN 0.445 nan 8.210 nan 0.000 0.448 28 I N 7.083 127.755 120.570 0.170 0.000 2.460 28 I HA 0.451 4.619 4.170 -0.003 0.000 0.298 28 I C -0.935 175.411 176.117 0.381 0.000 0.989 28 I CA -0.819 60.554 61.300 0.122 0.000 1.173 28 I CB 1.678 39.605 38.000 -0.122 0.000 1.338 28 I HN 0.476 nan 8.210 nan 0.000 0.456 29 Y N 2.335 122.795 120.300 0.267 0.000 2.581 29 Y HA 0.770 5.318 4.550 -0.003 0.000 0.337 29 Y C -0.750 175.313 175.900 0.271 0.000 1.108 29 Y CA -1.006 57.291 58.100 0.329 0.000 1.033 29 Y CB 1.176 39.806 38.460 0.284 0.000 1.318 29 Y HN 0.610 nan 8.280 nan 0.000 0.459 30 T N -0.228 114.534 114.554 0.347 0.000 2.888 30 T HA 0.780 5.128 4.350 -0.003 0.000 0.288 30 T C -1.260 173.598 174.700 0.262 0.000 1.063 30 T CA -0.915 61.316 62.100 0.218 0.000 1.010 30 T CB 2.223 71.174 68.868 0.139 0.000 1.214 30 T HN 1.189 nan 8.240 nan 0.000 0.533 31 N N -0.931 117.878 118.700 0.180 0.000 2.598 31 N HA 0.216 4.955 4.740 -0.003 0.000 0.263 31 N C -1.552 174.004 175.510 0.076 0.000 1.254 31 N CA -0.636 52.506 53.050 0.153 0.000 0.863 31 N CB 1.177 39.779 38.487 0.190 0.000 1.586 31 N HN 0.854 nan 8.380 nan 0.000 0.491 32 D N 0.658 121.084 120.400 0.043 0.000 2.708 32 D HA -0.148 4.490 4.640 -0.003 0.000 0.236 32 D C 1.112 177.401 176.300 -0.018 0.000 1.146 32 D CA 0.386 54.330 54.000 -0.093 0.000 0.662 32 D CB -0.861 39.827 40.800 -0.187 0.000 1.059 32 D HN 0.533 nan 8.370 nan 0.000 0.428 33 L N -0.261 120.997 121.223 0.058 0.000 2.127 33 L HA -0.163 4.176 4.340 -0.003 0.000 0.211 33 L C 1.128 178.288 176.870 0.483 0.000 1.089 33 L CA 1.098 56.106 54.840 0.280 0.000 0.757 33 L CB -0.394 41.771 42.059 0.178 0.000 0.899 33 L HN 0.397 nan 8.230 nan 0.000 0.434 34 H N -0.890 118.376 119.070 0.327 0.000 2.713 34 H HA -0.218 4.336 4.556 -0.003 0.000 0.311 34 H C 1.290 176.641 175.328 0.039 0.000 1.175 34 H CA 0.644 56.797 56.048 0.175 0.000 1.143 34 H CB -1.246 28.588 29.762 0.120 0.000 1.434 34 H HN 0.507 nan 8.280 nan 0.000 0.418 35 A N -0.727 122.233 122.820 0.234 0.000 2.861 35 A HA -0.310 4.009 4.320 -0.003 0.000 0.261 35 A C 0.688 177.909 177.584 -0.605 0.000 1.351 35 A CA 1.639 53.523 52.037 -0.254 0.000 0.904 35 A CB -2.288 16.535 19.000 -0.295 0.000 1.076 35 A HN 0.753 nan 8.150 nan 0.000 0.729 36 H N 0.032 118.925 119.070 -0.294 0.000 2.966 36 H HA 0.311 4.865 4.556 -0.003 0.000 0.217 36 H C 1.716 176.647 175.328 -0.662 0.000 1.906 36 H CA 0.629 56.420 56.048 -0.427 0.000 1.351 36 H CB 0.025 29.605 29.762 -0.304 0.000 1.722 36 H HN 0.698 nan 8.280 nan 0.000 0.562 37 V N -1.426 117.888 119.914 -1.000 0.000 2.626 37 V HA -0.043 4.075 4.120 -0.003 0.000 0.252 37 V C 0.769 176.587 176.094 -0.460 0.000 1.067 37 V CA 1.008 62.558 62.300 -1.249 0.000 1.081 37 V CB 0.078 31.287 31.823 -1.024 0.000 0.686 37 V HN 0.395 nan 8.190 nan 0.000 0.468 38 E N 0.570 120.618 120.200 -0.253 0.000 2.235 38 E HA 0.482 4.830 4.350 -0.003 0.000 0.265 38 E C -2.715 173.954 176.600 0.114 0.000 0.940 38 E CA -2.698 53.669 56.400 -0.054 0.000 0.819 38 E CB 1.555 31.215 29.700 -0.067 0.000 1.206 38 E HN 0.204 nan 8.360 nan 0.000 0.409 39 P HA -0.025 nan 4.420 nan 0.000 0.267 39 P C -1.367 176.044 177.300 0.185 0.000 1.200 39 P CA 0.593 63.762 63.100 0.115 0.000 0.772 39 P CB 0.098 31.823 31.700 0.042 0.000 0.855 40 Y N -1.164 119.114 120.300 -0.037 0.000 2.638 40 Y HA 0.618 5.166 4.550 -0.003 0.000 0.335 40 Y C -0.961 174.892 175.900 -0.078 0.000 1.155 40 Y CA -1.496 56.578 58.100 -0.043 0.000 1.046 40 Y CB 0.999 39.450 38.460 -0.015 0.000 1.303 40 Y HN -0.024 nan 8.280 nan 0.000 0.460 41 K N 1.609 122.014 120.400 0.009 0.000 2.118 41 K HA 0.638 4.956 4.320 -0.003 0.000 0.267 41 K C -1.220 175.314 176.600 -0.109 0.000 0.991 41 K CA -0.898 55.328 56.287 -0.102 0.000 0.916 41 K CB 2.369 34.850 32.500 -0.031 0.000 1.041 41 K HN 0.612 nan 8.250 nan 0.000 0.455 42 V N 4.350 124.109 119.914 -0.257 0.000 2.444 42 V HA 0.156 4.274 4.120 -0.003 0.000 0.294 42 V C -1.743 174.160 176.094 -0.318 0.000 1.022 42 V CA -1.710 60.372 62.300 -0.364 0.000 0.850 42 V CB 1.769 33.151 31.823 -0.735 0.000 0.992 42 V HN 0.523 nan 8.190 nan 0.000 0.426 43 P HA -0.105 nan 4.420 nan 0.000 0.216 43 P C 1.172 178.497 177.300 0.040 0.000 1.150 43 P CA 1.368 64.466 63.100 -0.003 0.000 0.837 43 P CB 0.081 31.855 31.700 0.122 0.000 0.786 44 W N -1.227 120.086 121.300 0.022 0.000 3.345 44 W HA 0.371 5.029 4.660 -0.003 0.000 0.282 44 W C -0.384 176.149 176.519 0.023 0.000 1.302 44 W CA -0.200 57.158 57.345 0.023 0.000 1.724 44 W CB -0.790 28.684 29.460 0.024 0.000 1.104 44 W HN -0.104 nan 8.180 nan 0.000 0.694 45 I N 1.545 121.965 120.570 -0.250 0.000 2.382 45 I HA 0.394 4.562 4.170 -0.003 0.000 0.286 45 I C 1.012 177.085 176.117 -0.073 0.000 1.002 45 I CA -0.675 60.515 61.300 -0.183 0.000 1.135 45 I CB 1.484 39.245 38.000 -0.399 0.000 1.288 45 I HN -0.022 nan 8.210 nan 0.000 0.448 46 A N 4.756 127.582 122.820 0.009 0.000 2.799 46 A HA -0.287 4.031 4.320 -0.003 0.000 0.287 46 A C 0.860 178.443 177.584 -0.003 0.000 1.484 46 A CA 1.341 53.382 52.037 0.007 0.000 0.813 46 A CB -1.799 17.200 19.000 -0.001 0.000 1.009 46 A HN 1.099 nan 8.150 nan 0.000 0.545 47 D N -3.343 117.064 120.400 0.013 0.000 2.837 47 D HA 0.028 4.666 4.640 -0.003 0.000 0.230 47 D C 1.441 177.739 176.300 -0.003 0.000 1.152 47 D CA 2.813 56.825 54.000 0.019 0.000 0.736 47 D CB -1.342 39.472 40.800 0.023 0.000 1.084 47 D HN 2.467 nan 8.370 nan 0.000 0.429 48 G N -0.170 108.607 108.800 -0.039 0.000 2.198 48 G HA2 -0.357 3.601 3.960 -0.003 0.000 0.260 48 G HA3 -0.357 3.601 3.960 -0.003 0.000 0.260 48 G C 0.925 175.804 174.900 -0.035 0.000 1.025 48 G CA 0.652 45.721 45.100 -0.052 0.000 0.769 48 G HN 0.431 nan 8.290 nan 0.000 0.507 49 K N -0.755 119.626 120.400 -0.032 0.000 2.374 49 K HA 0.211 4.529 4.320 -0.003 0.000 0.202 49 K C 0.939 177.524 176.600 -0.026 0.000 1.040 49 K CA -0.135 56.138 56.287 -0.023 0.000 1.085 49 K CB 0.900 33.391 32.500 -0.016 0.000 0.873 49 K HN 0.504 nan 8.250 nan 0.000 0.539 50 R N 1.541 122.022 120.500 -0.030 0.000 2.502 50 R HA 0.158 4.497 4.340 -0.003 0.000 0.300 50 R C -1.260 175.026 176.300 -0.023 0.000 0.984 50 R CA -0.450 55.644 56.100 -0.010 0.000 0.882 50 R CB 1.134 31.444 30.300 0.017 0.000 1.180 50 R HN -0.121 nan 8.270 nan 0.000 0.444 51 D N 4.299 124.688 120.400 -0.018 0.000 2.425 51 D HA 0.128 4.766 4.640 -0.003 0.000 0.247 51 D C 0.161 176.406 176.300 -0.092 0.000 1.147 51 D CA 0.418 54.378 54.000 -0.066 0.000 0.879 51 D CB 0.694 41.482 40.800 -0.019 0.000 1.179 51 D HN 0.375 nan 8.370 nan 0.000 0.456 52 I N -1.392 119.001 120.570 -0.296 0.000 2.957 52 I HA 0.810 4.978 4.170 -0.003 0.000 0.310 52 I C 0.806 176.692 176.117 -0.386 0.000 1.063 52 I CA -0.539 60.546 61.300 -0.358 0.000 1.033 52 I CB 1.588 39.288 38.000 -0.499 0.000 1.230 52 I HN 0.514 nan 8.210 nan 0.000 0.447 53 G N 1.453 110.103 108.800 -0.250 0.000 2.553 53 G HA2 0.428 4.386 3.960 -0.003 0.000 0.242 53 G HA3 0.428 4.386 3.960 -0.003 0.000 0.242 53 G C 0.256 175.168 174.900 0.020 0.000 1.277 53 G CA 0.028 45.076 45.100 -0.086 0.000 0.910 53 G HN 2.936 nan 8.290 nan 0.000 0.576 54 G N -3.581 105.327 108.800 0.179 0.000 3.367 54 G HA2 0.187 4.146 3.960 -0.003 0.000 0.686 54 G HA3 0.187 4.146 3.960 -0.003 0.000 0.686 54 G C 0.251 175.310 174.900 0.265 0.000 1.146 54 G CA 0.572 45.773 45.100 0.168 0.000 0.913 54 G HN 1.586 nan 8.290 nan 0.000 0.554 55 W N 1.871 123.167 121.300 -0.007 0.000 2.402 55 W HA 0.174 4.833 4.660 -0.003 0.000 0.286 55 W C 2.595 179.073 176.519 -0.068 0.000 1.221 55 W CA 1.761 59.091 57.345 -0.025 0.000 1.257 55 W CB -0.901 28.575 29.460 0.026 0.000 1.120 55 W HN 1.074 nan 8.180 nan 0.000 0.551 56 A N 0.635 123.562 122.820 0.179 0.000 1.933 56 A HA -0.207 4.111 4.320 -0.003 0.000 0.218 56 A C 1.973 179.550 177.584 -0.013 0.000 1.175 56 A CA 1.812 53.893 52.037 0.074 0.000 0.628 56 A CB -0.733 18.310 19.000 0.071 0.000 0.814 56 A HN 0.233 nan 8.150 nan 0.000 0.444 57 N N 0.269 118.941 118.700 -0.046 0.000 2.142 57 N HA -0.081 4.657 4.740 -0.003 0.000 0.186 57 N C 1.648 176.871 175.510 -0.479 0.000 1.023 57 N CA 1.524 54.453 53.050 -0.201 0.000 0.852 57 N CB -0.456 37.901 38.487 -0.217 0.000 0.998 57 N HN 0.561 nan 8.380 nan 0.000 0.424 58 I N 0.984 121.318 120.570 -0.392 0.000 2.286 58 I HA -0.220 3.948 4.170 -0.003 0.000 0.248 58 I C 1.920 177.751 176.117 -0.476 0.000 1.115 58 I CA 1.009 62.014 61.300 -0.492 0.000 1.392 58 I CB -0.487 37.304 38.000 -0.349 0.000 1.065 58 I HN 0.096 nan 8.210 nan 0.000 0.418 59 T N -0.041 114.331 114.554 -0.304 0.000 2.720 59 T HA -0.177 4.172 4.350 -0.003 0.000 0.268 59 T C 1.924 176.470 174.700 -0.256 0.000 1.037 59 T CA 2.052 63.988 62.100 -0.273 0.000 1.144 59 T CB -0.367 68.423 68.868 -0.129 0.000 0.864 59 T HN 0.366 nan 8.240 nan 0.000 0.444 60 T N 2.367 116.804 114.554 -0.195 0.000 2.746 60 T HA 0.021 4.369 4.350 -0.003 0.000 0.267 60 T C 1.923 176.555 174.700 -0.114 0.000 1.039 60 T CA 0.853 62.901 62.100 -0.086 0.000 1.142 60 T CB -0.503 68.406 68.868 0.068 0.000 0.866 60 T HN 0.252 nan 8.240 nan 0.000 0.444 61 L N 1.128 122.137 121.223 -0.357 0.000 1.990 61 L HA -0.154 4.184 4.340 -0.003 0.000 0.213 61 L C 2.399 179.088 176.870 -0.301 0.000 1.072 61 L CA 1.568 56.188 54.840 -0.366 0.000 0.755 61 L CB -0.380 41.184 42.059 -0.824 0.000 0.889 61 L HN 0.104 nan 8.230 nan 0.000 0.432 62 V N -0.145 119.485 119.914 -0.473 0.000 2.358 62 V HA -0.261 3.858 4.120 -0.003 0.000 0.246 62 V C 2.529 178.431 176.094 -0.320 0.000 1.047 62 V CA 1.936 63.921 62.300 -0.525 0.000 1.035 62 V CB -0.632 30.636 31.823 -0.926 0.000 0.658 62 V HN 0.431 nan 8.190 nan 0.000 0.452 63 K N -0.170 120.082 120.400 -0.247 0.000 2.057 63 K HA -0.228 4.090 4.320 -0.003 0.000 0.207 63 K C 2.310 178.846 176.600 -0.107 0.000 1.049 63 K CA 1.676 57.871 56.287 -0.154 0.000 0.931 63 K CB -0.222 32.212 32.500 -0.110 0.000 0.714 63 K HN 0.532 nan 8.250 nan 0.000 0.440 64 Q N 0.350 120.105 119.800 -0.075 0.000 2.124 64 Q HA -0.158 4.180 4.340 -0.003 0.000 0.202 64 Q C 1.951 177.918 176.000 -0.055 0.000 0.977 64 Q CA 1.088 56.870 55.803 -0.035 0.000 0.850 64 Q CB 0.107 28.861 28.738 0.027 0.000 0.901 64 Q HN 0.256 nan 8.270 nan 0.000 0.429 65 E N 0.903 121.050 120.200 -0.088 0.000 2.072 65 E HA -0.130 4.219 4.350 -0.003 0.000 0.191 65 E C 1.785 178.327 176.600 -0.097 0.000 0.985 65 E CA 1.003 57.349 56.400 -0.090 0.000 0.801 65 E CB 0.003 29.629 29.700 -0.123 0.000 0.750 65 E HN 0.326 nan 8.360 nan 0.000 0.452 66 K N 0.644 120.968 120.400 -0.128 0.000 2.148 66 K HA -0.004 4.314 4.320 -0.003 0.000 0.204 66 K C 2.136 178.676 176.600 -0.100 0.000 1.050 66 K CA 0.915 57.123 56.287 -0.132 0.000 0.942 66 K CB -0.050 32.356 32.500 -0.156 0.000 0.724 66 K HN 0.011 nan 8.250 nan 0.000 0.446 67 A N 1.905 124.677 122.820 -0.081 0.000 1.930 67 A HA -0.161 4.157 4.320 -0.003 0.000 0.217 67 A C 1.943 179.498 177.584 -0.049 0.000 1.175 67 A CA 1.342 53.343 52.037 -0.059 0.000 0.627 67 A CB -0.210 18.762 19.000 -0.047 0.000 0.815 67 A HN 0.133 nan 8.150 nan 0.000 0.443 68 K N -1.274 119.098 120.400 -0.045 0.000 2.148 68 K HA -0.089 4.229 4.320 -0.003 0.000 0.204 68 K C -0.103 176.480 176.600 -0.028 0.000 1.050 68 K CA 1.045 57.313 56.287 -0.032 0.000 0.942 68 K CB -0.049 32.436 32.500 -0.026 0.000 0.724 68 K HN 0.473 nan 8.250 nan 0.000 0.446 69 N N -0.055 118.621 118.700 -0.041 0.000 2.549 69 N HA 0.104 4.843 4.740 -0.003 0.000 0.290 69 N C -0.370 175.097 175.510 -0.072 0.000 1.122 69 N CA -0.197 52.833 53.050 -0.033 0.000 0.885 69 N CB 1.268 39.750 38.487 -0.008 0.000 1.455 69 N HN -0.243 nan 8.380 nan 0.000 0.521 70 K N 1.434 121.789 120.400 -0.074 0.000 2.160 70 K HA -0.039 4.279 4.320 -0.003 0.000 0.206 70 K C 0.440 176.908 176.600 -0.221 0.000 1.047 70 K CA 1.469 57.681 56.287 -0.125 0.000 0.930 70 K CB 0.050 32.497 32.500 -0.087 0.000 0.720 70 K HN 0.539 nan 8.250 nan 0.000 0.450 71 A N 1.624 124.355 122.820 -0.148 0.000 3.091 71 A HA 0.153 4.471 4.320 -0.003 0.000 0.264 71 A C -0.679 176.812 177.584 -0.155 0.000 1.673 71 A CA -0.068 51.842 52.037 -0.212 0.000 1.362 71 A CB -0.042 19.042 19.000 0.139 0.000 1.137 71 A HN 0.003 nan 8.150 nan 0.000 0.617 72 T N 1.978 116.271 114.554 -0.435 0.000 2.881 72 T HA 0.410 4.758 4.350 -0.003 0.000 0.291 72 T C -0.618 173.897 174.700 -0.309 0.000 0.990 72 T CA -0.280 61.736 62.100 -0.139 0.000 0.976 72 T CB 0.594 69.384 68.868 -0.130 0.000 0.970 72 T HN 0.581 nan 8.240 nan 0.000 0.438 73 W N 2.699 123.884 121.300 -0.191 0.000 2.578 73 W HA 0.639 5.298 4.660 -0.002 0.000 0.346 73 W C -0.834 175.445 176.519 -0.399 0.000 1.075 73 W CA -0.971 56.148 57.345 -0.376 0.000 1.233 73 W CB 1.577 30.646 29.460 -0.651 0.000 1.358 73 W HN 0.435 nan 8.180 nan 0.000 0.574 74 F N 3.210 122.909 119.950 -0.418 0.000 2.499 74 F HA 0.546 5.071 4.527 -0.003 0.000 0.333 74 F C -1.795 173.896 175.800 -0.181 0.000 1.138 74 F CA -2.084 55.727 58.000 -0.315 0.000 0.945 74 F CB 0.404 39.225 39.000 -0.298 0.000 1.181 74 F HN 0.034 nan 8.300 nan 0.000 0.435 75 F N 3.870 123.877 119.950 0.096 0.000 2.593 75 F HA 0.476 5.002 4.527 -0.003 0.000 0.320 75 F C -0.260 175.488 175.800 -0.086 0.000 1.060 75 F CA -1.176 56.817 58.000 -0.011 0.000 0.940 75 F CB 1.696 40.755 39.000 0.100 0.000 1.268 75 F HN 0.388 nan 8.300 nan 0.000 0.475 76 D N 0.344 120.797 120.400 0.088 0.000 2.819 76 D HA 0.514 5.152 4.640 -0.003 0.000 0.232 76 D C -0.801 175.531 176.300 0.054 0.000 1.160 76 D CA -0.423 53.591 54.000 0.023 0.000 0.858 76 D CB 2.535 43.212 40.800 -0.206 0.000 1.610 76 D HN 0.642 nan 8.370 nan 0.000 0.481 77 A N 2.157 125.047 122.820 0.116 0.000 2.462 77 A HA 0.600 4.918 4.320 -0.003 0.000 0.261 77 A C 0.889 178.585 177.584 0.187 0.000 1.323 77 A CA 0.639 52.751 52.037 0.126 0.000 0.913 77 A CB -0.563 18.513 19.000 0.126 0.000 1.028 77 A HN 0.955 nan 8.150 nan 0.000 0.511 78 G N -0.933 107.928 108.800 0.101 0.000 2.603 78 G HA2 0.234 4.192 3.960 -0.003 0.000 0.686 78 G HA3 0.234 4.192 3.960 -0.003 0.000 0.686 78 G C -0.436 174.311 174.900 -0.256 0.000 1.286 78 G CA -0.223 44.787 45.100 -0.150 0.000 0.871 78 G HN 0.623 nan 8.290 nan 0.000 0.568 79 D N -1.552 118.459 120.400 -0.648 0.000 2.739 79 D HA -0.184 4.454 4.640 -0.003 0.000 0.240 79 D C 0.952 176.930 176.300 -0.536 0.000 1.114 79 D CA 1.948 55.632 54.000 -0.528 0.000 0.695 79 D CB -1.557 39.121 40.800 -0.203 0.000 1.078 79 D HN 0.978 nan 8.370 nan 0.000 0.434 80 Y N -2.325 117.886 120.300 -0.149 0.000 2.457 80 Y HA 0.201 4.749 4.550 -0.003 0.000 0.292 80 Y C 1.160 177.245 175.900 0.309 0.000 1.125 80 Y CA -0.310 57.825 58.100 0.058 0.000 1.254 80 Y CB -0.038 38.426 38.460 0.006 0.000 1.012 80 Y HN -0.068 nan 8.280 nan 0.000 0.555 81 F N 2.006 121.883 119.950 -0.122 0.000 2.459 81 F HA 0.385 4.910 4.527 -0.003 0.000 0.346 81 F C 0.718 176.525 175.800 0.011 0.000 1.128 81 F CA -0.711 57.285 58.000 -0.006 0.000 1.268 81 F CB 0.268 39.259 39.000 -0.014 0.000 1.161 81 F HN -0.025 nan 8.300 nan 0.000 0.583 82 T N 0.875 115.500 114.554 0.118 0.000 0.822 82 T HA 0.386 4.734 4.350 -0.003 0.000 0.747 82 T C 0.000 174.605 174.700 -0.159 0.000 0.986 82 T CA 0.331 62.390 62.100 -0.068 0.000 3.943 82 T CB -1.188 67.626 68.868 -0.090 0.000 2.233 82 T HN 1.409 nan 8.240 nan 0.000 0.397 83 G N 3.796 112.398 108.800 -0.330 0.000 2.520 83 G HA2 0.456 4.414 3.960 -0.003 0.000 0.067 83 G HA3 0.456 4.414 3.960 -0.003 0.000 0.067 83 G C -3.073 171.543 174.900 -0.474 0.000 0.977 83 G CA -0.320 44.527 45.100 -0.422 0.000 1.152 83 G HN 0.680 nan 8.290 nan 0.000 0.479 84 P HA 0.166 nan 4.420 nan 0.000 0.266 84 P C 0.452 177.430 177.300 -0.537 0.000 1.193 84 P CA 0.293 63.029 63.100 -0.606 0.000 0.770 84 P CB -0.026 31.215 31.700 -0.764 0.000 0.836 85 Y N 1.629 121.745 120.300 -0.306 0.000 2.365 85 Y HA -0.169 4.380 4.550 -0.003 0.000 0.287 85 Y C 1.905 177.643 175.900 -0.270 0.000 1.162 85 Y CA 0.626 58.559 58.100 -0.279 0.000 1.260 85 Y CB -1.141 37.170 38.460 -0.247 0.000 0.976 85 Y HN 0.223 nan 8.280 nan 0.000 0.548 86 I N -0.030 120.248 120.570 -0.487 0.000 2.423 86 I HA -0.306 3.862 4.170 -0.003 0.000 0.254 86 I C 2.553 178.445 176.117 -0.375 0.000 1.151 86 I CA 1.634 62.729 61.300 -0.342 0.000 1.421 86 I CB -0.219 37.497 38.000 -0.473 0.000 1.079 86 I HN 0.478 nan 8.210 nan 0.000 0.431 87 S N -0.598 114.874 115.700 -0.381 0.000 2.325 87 S HA -0.143 4.325 4.470 -0.003 0.000 0.214 87 S C 2.158 176.556 174.600 -0.338 0.000 1.031 87 S CA 1.591 59.555 58.200 -0.393 0.000 0.972 87 S CB -0.247 62.762 63.200 -0.319 0.000 0.908 87 S HN 0.535 nan 8.310 nan 0.000 0.453 88 S N 1.663 117.238 115.700 -0.208 0.000 2.365 88 S HA -0.004 4.464 4.470 -0.003 0.000 0.225 88 S C 1.748 176.238 174.600 -0.184 0.000 1.039 88 S CA 1.498 59.634 58.200 -0.107 0.000 1.033 88 S CB -0.582 62.585 63.200 -0.055 0.000 0.887 88 S HN 0.477 nan 8.310 nan 0.000 0.447 89 L N 1.156 122.297 121.223 -0.136 0.000 2.456 89 L HA -0.035 4.303 4.340 -0.003 0.000 0.224 89 L C 2.044 178.830 176.870 -0.140 0.000 1.148 89 L CA 1.259 56.044 54.840 -0.092 0.000 0.825 89 L CB -0.646 41.395 42.059 -0.031 0.000 0.937 89 L HN 0.461 nan 8.230 nan 0.000 0.450 90 T N -5.725 108.667 114.554 -0.270 0.000 3.084 90 T HA 0.162 4.510 4.350 -0.003 0.000 0.270 90 T C 0.730 175.191 174.700 -0.398 0.000 1.008 90 T CA -0.480 61.434 62.100 -0.310 0.000 0.900 90 T CB 0.153 68.718 68.868 -0.506 0.000 1.084 90 T HN 0.147 nan 8.240 nan 0.000 0.538 91 K N 0.950 121.011 120.400 -0.565 0.000 3.016 91 K HA -0.214 4.104 4.320 -0.003 0.000 0.262 91 K C 1.171 177.368 176.600 -0.672 0.000 1.043 91 K CA 0.506 56.288 56.287 -0.842 0.000 0.761 91 K CB -1.982 30.193 32.500 -0.542 0.000 1.230 91 K HN 0.948 nan 8.250 nan 0.000 0.485 92 G N 0.125 108.433 108.800 -0.820 0.000 2.199 92 G HA2 -0.404 3.554 3.960 -0.003 0.000 0.254 92 G HA3 -0.404 3.554 3.960 -0.003 0.000 0.254 92 G C 0.732 175.244 174.900 -0.647 0.000 0.982 92 G CA 0.889 45.205 45.100 -1.307 0.000 0.632 92 G HN 0.394 nan 8.290 nan 0.000 0.529 93 K N 0.769 120.917 120.400 -0.421 0.000 2.044 93 K HA 0.088 4.406 4.320 -0.003 0.000 0.210 93 K C 2.884 179.256 176.600 -0.380 0.000 1.049 93 K CA 2.187 58.330 56.287 -0.240 0.000 0.927 93 K CB -0.435 31.976 32.500 -0.147 0.000 0.713 93 K HN 0.766 nan 8.250 nan 0.000 0.443 94 A N 1.334 123.631 122.820 -0.873 0.000 1.972 94 A HA -0.141 4.178 4.320 -0.003 0.000 0.219 94 A C 2.006 179.276 177.584 -0.523 0.000 1.169 94 A CA 1.289 52.539 52.037 -1.312 0.000 0.635 94 A CB -0.468 17.435 19.000 -1.829 0.000 0.810 94 A HN 0.305 nan 8.150 nan 0.000 0.446 95 I N 0.330 120.705 120.570 -0.325 0.000 2.179 95 I HA -0.205 3.963 4.170 -0.003 0.000 0.242 95 I C 2.364 178.623 176.117 0.237 0.000 1.088 95 I CA 1.131 62.455 61.300 0.039 0.000 1.357 95 I CB -1.141 36.954 38.000 0.157 0.000 1.051 95 I HN 0.220 nan 8.210 nan 0.000 0.409 96 I N 1.000 121.706 120.570 0.227 0.000 2.208 96 I HA -0.303 3.865 4.170 -0.003 0.000 0.245 96 I C 2.385 178.645 176.117 0.239 0.000 1.097 96 I CA 1.655 63.108 61.300 0.255 0.000 1.363 96 I CB -1.450 36.678 38.000 0.212 0.000 1.051 96 I HN 0.241 nan 8.210 nan 0.000 0.413 97 D N 0.749 121.262 120.400 0.188 0.000 2.117 97 D HA -0.072 4.567 4.640 -0.003 0.000 0.197 97 D C 1.312 177.779 176.300 0.278 0.000 0.987 97 D CA 0.662 54.819 54.000 0.262 0.000 0.829 97 D CB 0.015 41.070 40.800 0.426 0.000 0.961 97 D HN 0.196 nan 8.370 nan 0.000 0.460 104 F N 1.263 121.183 119.950 -0.050 0.000 2.529 104 F HA 0.142 4.667 4.527 -0.003 0.000 0.365 104 F C 1.779 177.538 175.800 -0.068 0.000 1.102 104 F CA 0.554 58.378 58.000 -0.293 0.000 1.271 104 F CB 0.789 39.314 39.000 -0.790 0.000 1.120 104 F HN 0.060 nan 8.300 nan 0.000 0.579 105 D N 1.725 122.229 120.400 0.173 0.000 2.301 105 D HA 0.259 4.897 4.640 -0.003 0.000 0.206 105 D C 0.266 176.793 176.300 0.378 0.000 0.979 105 D CA 0.708 54.858 54.000 0.250 0.000 0.874 105 D CB 0.529 41.460 40.800 0.217 0.000 0.968 105 D HN 0.451 nan 8.370 nan 0.000 0.510 106 A N 0.496 123.571 122.820 0.425 0.000 2.582 106 A HA 0.491 4.809 4.320 -0.003 0.000 0.297 106 A C -0.942 176.741 177.584 0.165 0.000 1.059 106 A CA -0.683 51.550 52.037 0.326 0.000 0.705 106 A CB 1.320 20.503 19.000 0.304 0.000 1.279 106 A HN -0.024 nan 8.150 nan 0.000 0.404 107 V N -1.135 118.794 119.914 0.025 0.000 3.102 107 V HA 0.979 5.097 4.120 -0.003 0.000 0.312 107 V C -0.129 175.934 176.094 -0.053 0.000 1.135 107 V CA 0.117 62.357 62.300 -0.099 0.000 1.022 107 V CB 1.346 32.946 31.823 -0.372 0.000 1.056 107 V HN 1.425 nan 8.190 nan 0.000 0.436 108 T N 0.801 115.332 114.554 -0.038 0.000 2.819 108 T HA 0.723 5.072 4.350 -0.003 0.000 0.271 108 T C -0.676 173.973 174.700 -0.085 0.000 0.986 108 T CA -0.716 61.340 62.100 -0.073 0.000 0.989 108 T CB 1.132 69.973 68.868 -0.044 0.000 1.396 108 T HN 0.703 nan 8.240 nan 0.000 0.597 109 I N 1.565 122.047 120.570 -0.145 0.000 2.389 109 I HA 0.516 4.684 4.170 -0.003 0.000 0.288 109 I C 0.791 176.810 176.117 -0.163 0.000 0.999 109 I CA -0.902 60.258 61.300 -0.233 0.000 1.129 109 I CB 1.656 39.499 38.000 -0.261 0.000 1.288 109 I HN 0.684 nan 8.210 nan 0.000 0.444 110 G N 3.655 112.195 108.800 -0.433 0.000 2.531 110 G HA2 0.137 4.095 3.960 -0.003 0.000 0.313 110 G HA3 0.137 4.095 3.960 -0.003 0.000 0.313 110 G C 0.841 175.654 174.900 -0.144 0.000 1.238 110 G CA -0.576 44.105 45.100 -0.699 0.000 0.994 110 G HN 0.723 nan 8.290 nan 0.000 0.493 111 N N -0.669 118.047 118.700 0.027 0.000 2.166 111 N HA -0.184 4.554 4.740 -0.003 0.000 0.186 111 N C 1.248 176.729 175.510 -0.049 0.000 1.019 111 N CA 1.270 54.346 53.050 0.044 0.000 0.856 111 N CB -0.425 38.054 38.487 -0.013 0.000 0.993 111 N HN 0.566 nan 8.380 nan 0.000 0.426 112 H N 0.454 119.573 119.070 0.082 0.000 2.521 112 H HA 0.060 4.614 4.556 -0.003 0.000 0.286 112 H C 1.003 176.339 175.328 0.013 0.000 1.034 112 H CA 0.736 56.852 56.048 0.113 0.000 1.278 112 H CB 0.247 30.140 29.762 0.218 0.000 1.386 112 H HN 0.341 nan 8.280 nan 0.000 0.567 113 E N 0.040 120.114 120.200 -0.211 0.000 2.338 113 E HA -0.074 4.275 4.350 -0.003 0.000 0.197 113 E C 0.967 177.362 176.600 -0.342 0.000 1.007 113 E CA 0.406 56.450 56.400 -0.594 0.000 0.849 113 E CB -0.238 28.870 29.700 -0.987 0.000 0.774 113 E HN 0.382 nan 8.360 nan 0.000 0.506 114 F N 0.093 120.015 119.950 -0.047 0.000 2.765 114 F HA 0.083 4.608 4.527 -0.003 0.000 0.302 114 F C 1.322 177.135 175.800 0.022 0.000 1.111 114 F CA 0.043 58.043 58.000 0.001 0.000 1.359 114 F CB 0.307 39.229 39.000 -0.130 0.000 1.097 114 F HN -0.094 nan 8.300 nan 0.000 0.577 115 D N -0.720 119.768 120.400 0.147 0.000 2.263 115 D HA -0.140 4.498 4.640 -0.003 0.000 0.208 115 D C 1.487 177.632 176.300 -0.258 0.000 0.971 115 D CA 1.317 55.298 54.000 -0.033 0.000 0.867 115 D CB -0.217 40.548 40.800 -0.059 0.000 0.929 115 D HN 0.399 nan 8.370 nan 0.000 0.492 116 H N -0.882 118.290 119.070 0.170 0.000 2.505 116 H HA 0.475 5.029 4.556 -0.003 0.000 0.286 116 H C 0.993 176.384 175.328 0.105 0.000 1.072 116 H CA 0.427 56.542 56.048 0.111 0.000 1.141 116 H CB 0.674 30.483 29.762 0.077 0.000 1.550 116 H HN 0.030 nan 8.280 nan 0.000 0.547 117 G N 1.182 110.096 108.800 0.190 0.000 2.674 117 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.686 117 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.686 117 G C 0.568 175.620 174.900 0.253 0.000 1.195 117 G CA -0.326 44.859 45.100 0.141 0.000 0.776 117 G HN 0.415 nan 8.290 nan 0.000 0.654 118 W N 0.897 122.372 121.300 0.291 0.000 2.519 118 W HA 0.015 4.674 4.660 -0.003 0.000 0.266 118 W C 1.391 178.149 176.519 0.397 0.000 1.253 118 W CA 1.642 59.217 57.345 0.382 0.000 1.274 118 W CB -0.476 29.204 29.460 0.366 0.000 1.114 118 W HN 0.688 nan 8.180 nan 0.000 0.596 119 D N 1.597 122.030 120.400 0.054 0.000 2.117 119 D HA -0.290 4.348 4.640 -0.003 0.000 0.197 119 D C 1.562 177.975 176.300 0.187 0.000 0.987 119 D CA 1.682 55.737 54.000 0.091 0.000 0.829 119 D CB -1.229 39.444 40.800 -0.211 0.000 0.961 119 D HN 0.215 nan 8.370 nan 0.000 0.460 120 N N 0.199 118.993 118.700 0.156 0.000 2.166 120 N HA -0.136 4.602 4.740 -0.003 0.000 0.186 120 N C 1.511 177.160 175.510 0.232 0.000 1.019 120 N CA 2.167 55.325 53.050 0.180 0.000 0.856 120 N CB -0.195 38.408 38.487 0.193 0.000 0.993 120 N HN 0.128 nan 8.380 nan 0.000 0.426 121 T N 0.767 115.470 114.554 0.248 0.000 2.652 121 T HA -0.128 4.221 4.350 -0.003 0.000 0.267 121 T C 1.858 176.689 174.700 0.218 0.000 1.039 121 T CA 1.357 63.543 62.100 0.143 0.000 1.153 121 T CB -0.435 68.404 68.868 -0.049 0.000 0.863 121 T HN 0.174 nan 8.240 nan 0.000 0.428 122 L N 0.175 121.605 121.223 0.344 0.000 2.012 122 L HA -0.090 4.248 4.340 -0.003 0.000 0.210 122 L C 2.493 179.496 176.870 0.222 0.000 1.073 122 L CA 0.898 55.913 54.840 0.292 0.000 0.748 122 L CB -0.610 41.601 42.059 0.253 0.000 0.891 122 L HN 0.205 nan 8.230 nan 0.000 0.431 123 L N -0.551 120.785 121.223 0.189 0.000 1.989 123 L HA -0.244 4.094 4.340 -0.003 0.000 0.211 123 L C 2.701 179.654 176.870 0.138 0.000 1.071 123 L CA 1.838 56.760 54.840 0.137 0.000 0.749 123 L CB -0.612 41.516 42.059 0.115 0.000 0.890 123 L HN 0.248 nan 8.230 nan 0.000 0.431 124 Q N -0.773 119.129 119.800 0.171 0.000 2.079 124 Q HA -0.111 4.228 4.340 -0.003 0.000 0.200 124 Q C 2.283 178.386 176.000 0.171 0.000 0.974 124 Q CA 1.375 57.290 55.803 0.187 0.000 0.840 124 Q CB -0.561 28.358 28.738 0.301 0.000 0.898 124 Q HN 0.413 nan 8.270 nan 0.000 0.430 125 L N 1.338 122.659 121.223 0.162 0.000 2.291 125 L HA -0.079 4.259 4.340 -0.003 0.000 0.214 125 L C 2.386 179.365 176.870 0.182 0.000 1.120 125 L CA 1.422 56.320 54.840 0.097 0.000 0.799 125 L CB -0.845 41.164 42.059 -0.083 0.000 0.925 125 L HN 0.215 nan 8.230 nan 0.000 0.446 126 S N -1.204 114.618 115.700 0.203 0.000 2.440 126 S HA -0.206 4.263 4.470 -0.003 0.000 0.238 126 S C 1.657 176.271 174.600 0.023 0.000 1.010 126 S CA 0.811 59.072 58.200 0.102 0.000 0.972 126 S CB -0.321 62.909 63.200 0.049 0.000 0.774 126 S HN 0.491 nan 8.310 nan 0.000 0.501 127 Q N 1.109 120.922 119.800 0.023 0.000 2.403 127 Q HA 0.424 4.762 4.340 -0.003 0.000 0.203 127 Q C 0.781 176.732 176.000 -0.083 0.000 0.932 127 Q CA 0.516 56.318 55.803 -0.003 0.000 0.945 127 Q CB -0.370 28.395 28.738 0.046 0.000 1.045 127 Q HN 0.732 nan 8.270 nan 0.000 0.511 128 A N 1.374 124.062 122.820 -0.219 0.000 2.477 128 A HA 0.090 4.408 4.320 -0.003 0.000 0.246 128 A C 0.711 178.017 177.584 -0.463 0.000 1.078 128 A CA 0.002 51.678 52.037 -0.602 0.000 0.770 128 A CB 0.346 18.636 19.000 -1.184 0.000 1.011 128 A HN 0.122 nan 8.150 nan 0.000 0.494 129 K N 1.031 121.215 120.400 -0.360 0.000 2.404 129 K HA 0.166 4.484 4.320 -0.003 0.000 0.194 129 K C -0.632 175.958 176.600 -0.017 0.000 1.023 129 K CA 0.185 56.413 56.287 -0.098 0.000 1.094 129 K CB 0.004 32.534 32.500 0.051 0.000 0.841 129 K HN 0.735 nan 8.250 nan 0.000 0.523 130 F N -0.054 119.925 119.950 0.049 0.000 2.523 130 F HA 0.588 5.113 4.527 -0.003 0.000 0.329 130 F C -2.729 173.099 175.800 0.047 0.000 1.061 130 F CA -3.899 54.135 58.000 0.057 0.000 0.967 130 F CB -0.179 38.863 39.000 0.069 0.000 1.218 130 F HN -0.312 nan 8.300 nan 0.000 0.480 131 P HA 0.340 nan 4.420 nan 0.000 0.271 131 P C -0.843 176.582 177.300 0.209 0.000 1.216 131 P CA 0.072 63.282 63.100 0.183 0.000 0.776 131 P CB 0.802 32.615 31.700 0.187 0.000 0.881 132 I N 2.811 123.488 120.570 0.179 0.000 2.436 132 I HA 0.335 4.503 4.170 -0.003 0.000 0.289 132 I C -0.176 176.039 176.117 0.164 0.000 1.010 132 I CA -1.114 60.241 61.300 0.091 0.000 1.098 132 I CB 1.946 39.889 38.000 -0.094 0.000 1.266 132 I HN 0.080 nan 8.210 nan 0.000 0.434 133 V N 3.183 123.104 119.914 0.012 0.000 2.555 133 V HA 0.703 4.821 4.120 -0.003 0.000 0.302 133 V C -0.640 175.412 176.094 -0.070 0.000 1.038 133 V CA -0.393 61.928 62.300 0.034 0.000 0.887 133 V CB 1.736 33.566 31.823 0.011 0.000 0.991 133 V HN 0.779 nan 8.190 nan 0.000 0.434 134 Q N 2.711 122.513 119.800 0.004 0.000 2.487 134 Q HA 0.434 4.772 4.340 -0.003 0.000 0.234 134 Q C -0.042 175.943 176.000 -0.025 0.000 0.828 134 Q CA 0.417 56.198 55.803 -0.038 0.000 0.907 134 Q CB 1.638 30.296 28.738 -0.133 0.000 1.462 134 Q HN 1.165 nan 8.270 nan 0.000 0.442 135 G N 2.434 111.202 108.800 -0.054 0.000 3.519 135 G HA2 0.084 4.043 3.960 -0.003 0.000 0.269 135 G HA3 0.084 4.043 3.960 -0.003 0.000 0.269 135 G C 0.360 175.149 174.900 -0.186 0.000 1.028 135 G CA 0.082 45.136 45.100 -0.077 0.000 0.809 135 G HN 0.541 nan 8.290 nan 0.000 0.521 136 N N -0.027 118.478 118.700 -0.325 0.000 2.217 136 N HA 0.152 4.890 4.740 -0.003 0.000 0.239 136 N C -0.430 174.748 175.510 -0.553 0.000 1.330 136 N CA -0.303 52.450 53.050 -0.496 0.000 0.838 136 N CB 0.082 38.506 38.487 -0.105 0.000 1.287 136 N HN 0.138 nan 8.380 nan 0.000 0.498 137 I N 1.364 121.536 120.570 -0.663 0.000 2.331 137 I HA 0.414 4.582 4.170 -0.003 0.000 0.292 137 I C -0.757 174.864 176.117 -0.827 0.000 0.998 137 I CA -0.620 60.284 61.300 -0.659 0.000 1.267 137 I CB 0.568 38.234 38.000 -0.556 0.000 1.386 137 I HN -0.181 nan 8.210 nan 0.000 0.476 138 F N 4.218 123.925 119.950 -0.404 0.000 2.593 138 F HA 0.454 4.979 4.527 -0.003 0.000 0.320 138 F C -0.338 175.203 175.800 -0.431 0.000 1.060 138 F CA -0.864 56.949 58.000 -0.311 0.000 0.940 138 F CB 1.018 39.901 39.000 -0.196 0.000 1.268 138 F HN 0.182 nan 8.300 nan 0.000 0.475 139 Y N 1.485 121.808 120.300 0.037 0.000 2.620 139 Y HA 0.077 4.625 4.550 -0.003 0.000 0.330 139 Y C 0.665 176.561 175.900 -0.007 0.000 1.186 139 Y CA -0.134 57.941 58.100 -0.043 0.000 1.467 139 Y CB 0.055 38.502 38.460 -0.022 0.000 1.262 139 Y HN 0.420 nan 8.280 nan 0.000 0.550 140 Q N 2.473 122.318 119.800 0.074 0.000 2.349 140 Q HA -0.056 4.282 4.340 -0.003 0.000 0.287 140 Q C 0.150 176.191 176.000 0.068 0.000 1.044 140 Q CA 0.328 56.159 55.803 0.047 0.000 0.918 140 Q CB -0.011 28.744 28.738 0.029 0.000 1.242 140 Q HN 0.768 nan 8.270 nan 0.000 0.405 141 N N -0.109 118.611 118.700 0.034 0.000 2.721 141 N HA -0.208 4.530 4.740 -0.003 0.000 0.249 141 N C -1.140 174.393 175.510 0.038 0.000 1.072 141 N CA 0.738 53.804 53.050 0.027 0.000 0.710 141 N CB -0.571 37.933 38.487 0.029 0.000 0.993 141 N HN 0.427 nan 8.380 nan 0.000 0.547 142 S N -1.461 114.269 115.700 0.050 0.000 2.579 142 S HA 0.591 5.059 4.470 -0.003 0.000 0.272 142 S C 0.622 175.255 174.600 0.054 0.000 1.141 142 S CA -0.098 58.145 58.200 0.072 0.000 0.843 142 S CB 1.452 64.735 63.200 0.139 0.000 1.122 142 S HN 0.291 nan 8.310 nan 0.000 0.468 143 S N 1.836 117.572 115.700 0.060 0.000 2.575 143 S HA 0.238 4.706 4.470 -0.003 0.000 0.215 143 S C 0.459 175.196 174.600 0.228 0.000 0.966 143 S CA -0.165 58.066 58.200 0.051 0.000 0.911 143 S CB -0.320 62.908 63.200 0.046 0.000 0.780 143 S HN 0.647 nan 8.310 nan 0.000 0.514 144 K N 3.043 123.601 120.400 0.263 0.000 2.368 144 K HA 0.211 4.529 4.320 -0.003 0.000 0.282 144 K C 0.066 176.925 176.600 0.431 0.000 1.035 144 K CA -0.139 56.327 56.287 0.297 0.000 0.973 144 K CB 0.536 33.163 32.500 0.212 0.000 0.957 144 K HN 0.392 nan 8.250 nan 0.000 0.474 145 S N 3.649 119.483 115.700 0.225 0.000 2.610 145 S HA 0.109 4.577 4.470 -0.003 0.000 0.273 145 S C 0.847 175.441 174.600 -0.010 0.000 1.274 145 S CA -0.820 57.311 58.200 -0.116 0.000 1.023 145 S CB 0.830 63.814 63.200 -0.360 0.000 0.962 145 S HN 0.678 nan 8.310 nan 0.000 0.523 146 F N 2.455 122.184 119.950 -0.368 0.000 2.075 146 F HA 0.189 4.714 4.527 -0.003 0.000 0.297 146 F C 0.933 176.744 175.800 0.018 0.000 1.113 146 F CA 0.499 58.319 58.000 -0.300 0.000 1.218 146 F CB -0.058 38.693 39.000 -0.415 0.000 0.984 146 F HN 0.686 nan 8.300 nan 0.000 0.472 147 W N 2.453 123.567 121.300 -0.309 0.000 2.436 147 W HA 0.155 4.813 4.660 -0.003 0.000 0.347 147 W C 0.539 176.911 176.519 -0.244 0.000 1.136 147 W CA -0.254 56.882 57.345 -0.348 0.000 1.286 147 W CB 0.952 30.291 29.460 -0.202 0.000 1.253 147 W HN 0.220 nan 8.180 nan 0.000 0.617 148 D N 1.689 121.605 120.400 -0.806 0.000 2.348 148 D HA -0.033 4.605 4.640 -0.003 0.000 0.211 148 D C -0.063 176.025 176.300 -0.354 0.000 0.998 148 D CA 0.446 54.144 54.000 -0.504 0.000 0.873 148 D CB 0.289 40.763 40.800 -0.543 0.000 0.925 148 D HN 0.157 nan 8.370 nan 0.000 0.524 149 K N 1.309 121.553 120.400 -0.260 0.000 2.572 149 K HA 0.232 4.550 4.320 -0.003 0.000 0.244 149 K C -2.202 174.360 176.600 -0.064 0.000 0.965 149 K CA -1.742 54.460 56.287 -0.143 0.000 0.943 149 K CB 2.575 35.037 32.500 -0.063 0.000 1.154 149 K HN -0.272 nan 8.250 nan 0.000 0.447 150 P HA -0.046 nan 4.420 nan 0.000 0.224 150 P C -0.591 176.531 177.300 -0.297 0.000 1.157 150 P CA 0.763 63.653 63.100 -0.350 0.000 0.799 150 P CB 0.059 31.383 31.700 -0.627 0.000 0.809 151 Y N -4.211 115.929 120.300 -0.266 0.000 2.689 151 Y HA 0.800 5.348 4.550 -0.003 0.000 0.333 151 Y C -1.030 174.825 175.900 -0.076 0.000 1.208 151 Y CA -1.260 56.733 58.100 -0.179 0.000 1.055 151 Y CB 0.417 38.746 38.460 -0.217 0.000 1.304 151 Y HN -0.302 nan 8.280 nan 0.000 0.455 152 T N 1.287 115.963 114.554 0.203 0.000 2.853 152 T HA 0.660 5.009 4.350 -0.003 0.000 0.311 152 T C -1.832 172.988 174.700 0.199 0.000 1.307 152 T CA -0.694 61.496 62.100 0.151 0.000 1.019 152 T CB 1.126 70.047 68.868 0.088 0.000 1.264 152 T HN 0.704 nan 8.240 nan 0.000 0.497 153 I N 3.801 124.480 120.570 0.181 0.000 2.339 153 I HA 0.474 4.643 4.170 -0.003 0.000 0.290 153 I C -0.672 175.562 176.117 0.196 0.000 0.994 153 I CA -0.738 60.664 61.300 0.171 0.000 1.191 153 I CB 1.403 39.493 38.000 0.150 0.000 1.343 153 I HN 0.482 nan 8.210 nan 0.000 0.458 154 I N 6.128 126.860 120.570 0.269 0.000 2.382 154 I HA 0.269 4.437 4.170 -0.003 0.000 0.286 154 I C -0.040 176.350 176.117 0.455 0.000 1.002 154 I CA -0.262 61.257 61.300 0.366 0.000 1.135 154 I CB 1.528 39.845 38.000 0.528 0.000 1.288 154 I HN 0.567 nan 8.210 nan 0.000 0.448 155 E N 7.225 127.599 120.200 0.291 0.000 2.166 155 E HA 0.502 4.850 4.350 -0.003 0.000 0.275 155 E C -1.220 175.475 176.600 0.159 0.000 0.941 155 E CA -0.758 55.800 56.400 0.264 0.000 0.784 155 E CB 1.052 30.849 29.700 0.161 0.000 1.115 155 E HN 0.419 nan 8.360 nan 0.000 0.399 156 K N 3.761 124.263 120.400 0.169 0.000 2.507 156 K HA 0.166 4.485 4.320 -0.003 0.000 0.251 156 K C -1.232 175.376 176.600 0.013 0.000 0.943 156 K CA -0.831 55.398 56.287 -0.097 0.000 0.794 156 K CB 1.514 33.639 32.500 -0.624 0.000 1.188 156 K HN 0.666 nan 8.250 nan 0.000 0.428 157 D N 1.904 122.304 120.400 -0.001 0.000 2.723 157 D HA -0.187 4.451 4.640 -0.003 0.000 0.236 157 D C 0.740 177.099 176.300 0.098 0.000 1.138 157 D CA 1.961 55.984 54.000 0.038 0.000 0.676 157 D CB -1.013 39.803 40.800 0.027 0.000 1.069 157 D HN 1.016 nan 8.370 nan 0.000 0.430 158 G N -1.987 106.874 108.800 0.102 0.000 2.184 158 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.264 158 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.264 158 G C 0.391 175.393 174.900 0.169 0.000 0.975 158 G CA 0.371 45.545 45.100 0.123 0.000 0.642 158 G HN 1.029 nan 8.290 nan 0.000 0.536 159 V N 1.301 121.347 119.914 0.219 0.000 2.350 159 V HA 0.446 4.564 4.120 -0.003 0.000 0.276 159 V C 0.360 176.597 176.094 0.237 0.000 1.028 159 V CA -0.598 61.837 62.300 0.225 0.000 0.860 159 V CB 1.522 33.518 31.823 0.288 0.000 0.990 159 V HN 0.301 nan 8.190 nan 0.000 0.453 160 K N 5.969 126.431 120.400 0.104 0.000 2.234 160 K HA 0.635 4.954 4.320 -0.003 0.000 0.277 160 K C -0.886 175.694 176.600 -0.032 0.000 1.038 160 K CA -0.284 56.062 56.287 0.098 0.000 0.888 160 K CB 1.650 34.194 32.500 0.074 0.000 1.091 160 K HN 0.540 nan 8.250 nan 0.000 0.467 161 I N 2.083 122.648 120.570 -0.009 0.000 2.362 161 I HA 0.231 4.399 4.170 -0.003 0.000 0.289 161 I C 0.536 176.632 176.117 -0.035 0.000 0.994 161 I CA -0.796 60.401 61.300 -0.171 0.000 1.158 161 I CB 1.889 39.599 38.000 -0.484 0.000 1.315 161 I HN 0.669 nan 8.210 nan 0.000 0.451 162 G N 5.744 114.509 108.800 -0.058 0.000 2.353 162 G HA2 0.514 4.472 3.960 -0.003 0.000 0.284 162 G HA3 0.514 4.472 3.960 -0.003 0.000 0.284 162 G C -0.625 174.227 174.900 -0.080 0.000 1.172 162 G CA -0.184 44.903 45.100 -0.021 0.000 0.854 162 G HN 0.365 nan 8.290 nan 0.000 0.485 163 V N 3.957 123.843 119.914 -0.047 0.000 2.483 163 V HA 0.405 4.523 4.120 -0.003 0.000 0.297 163 V C -0.097 175.963 176.094 -0.057 0.000 1.027 163 V CA -0.590 61.610 62.300 -0.167 0.000 0.855 163 V CB 1.353 33.005 31.823 -0.286 0.000 0.995 163 V HN 0.647 nan 8.190 nan 0.000 0.424 164 I N 3.301 123.828 120.570 -0.072 0.000 2.460 164 I HA 0.747 4.915 4.170 -0.003 0.000 0.298 164 I C 0.750 176.854 176.117 -0.023 0.000 0.989 164 I CA -0.352 60.950 61.300 0.003 0.000 1.173 164 I CB 1.990 40.027 38.000 0.062 0.000 1.338 164 I HN 0.719 nan 8.210 nan 0.000 0.456 165 G N 6.503 115.302 108.800 -0.003 0.000 2.478 165 G HA2 0.777 4.735 3.960 -0.003 0.000 0.317 165 G HA3 0.777 4.735 3.960 -0.003 0.000 0.317 165 G C -1.097 173.831 174.900 0.046 0.000 1.259 165 G CA -0.346 44.750 45.100 -0.006 0.000 0.933 165 G HN 0.421 nan 8.290 nan 0.000 0.478 166 L N 1.536 122.796 121.223 0.062 0.000 2.424 166 L HA 0.510 4.848 4.340 -0.003 0.000 0.258 166 L C -1.040 175.894 176.870 0.107 0.000 0.995 166 L CA -1.185 53.717 54.840 0.102 0.000 0.821 166 L CB 3.071 45.214 42.059 0.141 0.000 1.383 166 L HN 0.486 nan 8.230 nan 0.000 0.410 167 H N 0.628 119.724 119.070 0.044 0.000 2.547 167 H HA 0.422 4.976 4.556 -0.003 0.000 0.342 167 H C -0.358 175.005 175.328 0.058 0.000 1.048 167 H CA -0.459 55.631 56.048 0.069 0.000 1.204 167 H CB 2.185 31.988 29.762 0.070 0.000 1.493 167 H HN 0.753 nan 8.280 nan 0.000 0.511 168 G N 2.744 111.622 108.800 0.130 0.000 2.432 168 G HA2 0.170 4.128 3.960 -0.003 0.000 0.239 168 G HA3 0.170 4.128 3.960 -0.003 0.000 0.239 168 G C 0.993 176.068 174.900 0.292 0.000 1.291 168 G CA -0.308 44.901 45.100 0.181 0.000 0.863 168 G HN 0.532 nan 8.290 nan 0.000 0.560 169 V N 2.897 122.937 119.914 0.209 0.000 2.307 169 V HA -0.159 3.959 4.120 -0.003 0.000 0.245 169 V C 2.261 178.479 176.094 0.206 0.000 1.045 169 V CA 2.005 64.407 62.300 0.170 0.000 1.024 169 V CB -0.889 31.009 31.823 0.126 0.000 0.651 169 V HN 0.743 nan 8.190 nan 0.000 0.449 170 F N 1.647 121.660 119.950 0.104 0.000 2.095 170 F HA -0.172 4.354 4.527 -0.002 0.000 0.298 170 F C 2.256 178.127 175.800 0.119 0.000 1.104 170 F CA 1.672 59.728 58.000 0.092 0.000 1.232 170 F CB -0.542 38.501 39.000 0.071 0.000 0.987 170 F HN 0.068 nan 8.300 nan 0.000 0.475 171 A N -0.251 122.635 122.820 0.109 0.000 1.969 171 A HA -0.164 4.154 4.320 -0.003 0.000 0.218 171 A C 2.150 179.748 177.584 0.023 0.000 1.169 171 A CA 1.399 53.426 52.037 -0.017 0.000 0.635 171 A CB -1.570 17.330 19.000 -0.166 0.000 0.810 171 A HN 0.542 nan 8.150 nan 0.000 0.445 172 F N 1.478 121.414 119.950 -0.024 0.000 2.075 172 F HA -0.215 4.311 4.527 -0.003 0.000 0.297 172 F C 2.124 177.764 175.800 -0.268 0.000 1.113 172 F CA 2.152 59.971 58.000 -0.302 0.000 1.218 172 F CB -0.154 38.587 39.000 -0.432 0.000 0.984 172 F HN 0.222 nan 8.300 nan 0.000 0.472 173 N N 0.333 119.016 118.700 -0.028 0.000 2.166 173 N HA -0.190 4.549 4.740 -0.003 0.000 0.186 173 N C 1.504 176.874 175.510 -0.232 0.000 1.019 173 N CA 1.600 54.578 53.050 -0.120 0.000 0.856 173 N CB -0.720 37.728 38.487 -0.064 0.000 0.993 173 N HN 0.358 nan 8.380 nan 0.000 0.426 174 D N -0.447 119.750 120.400 -0.338 0.000 2.117 174 D HA -0.055 4.583 4.640 -0.003 0.000 0.198 174 D C 1.640 177.906 176.300 -0.057 0.000 0.982 174 D CA 1.479 55.295 54.000 -0.307 0.000 0.828 174 D CB 0.041 40.501 40.800 -0.567 0.000 0.967 174 D HN 0.416 nan 8.370 nan 0.000 0.464 175 T N -3.311 111.207 114.554 -0.060 0.000 3.004 175 T HA 0.251 4.599 4.350 -0.003 0.000 0.266 175 T C 0.412 175.069 174.700 -0.072 0.000 0.986 175 T CA -0.388 61.748 62.100 0.061 0.000 0.902 175 T CB 0.117 69.064 68.868 0.130 0.000 1.118 175 T HN -0.179 nan 8.240 nan 0.000 0.522 176 V N 3.054 122.788 119.914 -0.299 0.000 2.432 176 V HA 0.446 4.564 4.120 -0.003 0.000 0.271 176 V C 0.777 176.774 176.094 -0.160 0.000 1.046 176 V CA -0.685 61.364 62.300 -0.419 0.000 0.945 176 V CB 0.976 32.160 31.823 -1.065 0.000 0.992 176 V HN 0.531 nan 8.190 nan 0.000 0.471 177 S N 4.209 119.924 115.700 0.024 0.000 2.552 177 S HA 0.180 4.648 4.470 -0.003 0.000 0.289 177 S C 1.527 176.108 174.600 -0.032 0.000 1.304 177 S CA 0.099 58.380 58.200 0.135 0.000 1.063 177 S CB 0.907 64.217 63.200 0.183 0.000 0.848 177 S HN 1.007 nan 8.310 nan 0.000 0.499 178 A N 5.259 128.033 122.820 -0.077 0.000 1.940 178 A HA -0.014 4.304 4.320 -0.003 0.000 0.219 178 A C 2.370 179.953 177.584 -0.003 0.000 1.176 178 A CA 1.965 53.963 52.037 -0.065 0.000 0.631 178 A CB -1.321 17.630 19.000 -0.082 0.000 0.814 178 A HN 1.245 nan 8.150 nan 0.000 0.446 179 A N -0.560 122.269 122.820 0.015 0.000 2.070 179 A HA -0.030 4.288 4.320 -0.003 0.000 0.220 179 A C 2.187 179.813 177.584 0.070 0.000 1.159 179 A CA 2.161 54.225 52.037 0.045 0.000 0.656 179 A CB -0.972 18.057 19.000 0.048 0.000 0.800 179 A HN 0.819 nan 8.150 nan 0.000 0.453 180 T N -2.916 111.681 114.554 0.072 0.000 3.086 180 T HA 0.168 4.517 4.350 -0.003 0.000 0.250 180 T C 0.965 175.811 174.700 0.243 0.000 1.074 180 T CA 0.451 62.627 62.100 0.127 0.000 0.988 180 T CB -0.026 68.915 68.868 0.121 0.000 0.988 180 T HN 0.546 nan 8.240 nan 0.000 0.530 181 R N 0.392 120.993 120.500 0.168 0.000 2.659 181 R HA 0.524 4.862 4.340 -0.003 0.000 0.418 181 R C -0.649 175.787 176.300 0.227 0.000 1.076 181 R CA -0.590 55.618 56.100 0.181 0.000 1.093 181 R CB -1.113 29.116 30.300 -0.120 0.000 1.400 181 R HN 0.177 nan 8.270 nan 0.000 0.583 182 V N 1.624 121.745 119.914 0.345 0.000 2.485 182 V HA 0.349 4.468 4.120 -0.003 0.000 0.287 182 V C 1.499 177.819 176.094 0.377 0.000 1.022 182 V CA 1.195 63.671 62.300 0.293 0.000 1.067 182 V CB 0.439 32.411 31.823 0.249 0.000 0.967 182 V HN 0.826 nan 8.190 nan 0.000 0.479 183 G N 4.394 113.303 108.800 0.182 0.000 2.175 183 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.244 183 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.244 183 G C 0.007 174.886 174.900 -0.035 0.000 0.982 183 G CA 0.207 45.394 45.100 0.145 0.000 0.641 183 G HN 1.032 nan 8.290 nan 0.000 0.527 184 I N -2.428 118.023 120.570 -0.198 0.000 3.002 184 I HA 0.995 5.163 4.170 -0.003 0.000 0.310 184 I C -0.589 175.332 176.117 -0.326 0.000 1.087 184 I CA -1.076 59.962 61.300 -0.436 0.000 1.017 184 I CB 2.351 39.823 38.000 -0.880 0.000 1.226 184 I HN 0.346 nan 8.210 nan 0.000 0.443 185 E N 2.628 122.537 120.200 -0.487 0.000 2.388 185 E HA 0.655 5.003 4.350 -0.003 0.000 0.280 185 E C -1.775 174.375 176.600 -0.751 0.000 1.019 185 E CA -1.186 54.887 56.400 -0.545 0.000 0.806 185 E CB 1.652 31.218 29.700 -0.222 0.000 1.246 185 E HN 0.919 nan 8.360 nan 0.000 0.443 186 A N 2.205 124.429 122.820 -0.993 0.000 2.340 186 A HA 0.635 4.953 4.320 -0.003 0.000 0.268 186 A C -0.264 177.214 177.584 -0.176 0.000 1.100 186 A CA -0.393 51.288 52.037 -0.593 0.000 0.803 186 A CB 0.507 19.167 19.000 -0.566 0.000 1.043 186 A HN 0.569 nan 8.150 nan 0.000 0.488 187 R N 0.542 121.056 120.500 0.022 0.000 2.807 187 R HA 0.260 4.598 4.340 -0.003 0.000 0.276 187 R C -1.074 175.396 176.300 0.282 0.000 0.979 187 R CA -1.016 55.179 56.100 0.158 0.000 0.928 187 R CB 1.271 31.705 30.300 0.222 0.000 1.191 187 R HN 0.852 nan 8.270 nan 0.000 0.471 188 D N 3.248 123.791 120.400 0.239 0.000 6.342 188 D HA -0.163 4.476 4.640 -0.003 0.000 0.190 188 D C 1.127 177.589 176.300 0.270 0.000 1.340 188 D CA 0.660 54.777 54.000 0.195 0.000 0.816 188 D CB 0.604 41.464 40.800 0.100 0.000 1.452 188 D HN 0.552 nan 8.370 nan 0.000 0.840 189 E N 4.295 124.619 120.200 0.206 0.000 2.204 189 E HA -0.191 4.157 4.350 -0.003 0.000 0.194 189 E C 1.803 178.502 176.600 0.164 0.000 0.989 189 E CA 0.484 57.015 56.400 0.217 0.000 0.824 189 E CB -0.058 29.735 29.700 0.156 0.000 0.756 189 E HN 0.503 nan 8.360 nan 0.000 0.477 190 I N 2.027 122.651 120.570 0.089 0.000 2.202 190 I HA -0.190 3.979 4.170 -0.003 0.000 0.242 190 I C 2.659 178.757 176.117 -0.032 0.000 1.091 190 I CA 1.159 62.475 61.300 0.026 0.000 1.368 190 I CB -1.188 36.813 38.000 0.002 0.000 1.058 190 I HN 0.168 nan 8.210 nan 0.000 0.410 191 K N 0.400 120.748 120.400 -0.087 0.000 2.044 191 K HA -0.235 4.083 4.320 -0.003 0.000 0.210 191 K C 2.298 178.669 176.600 -0.383 0.000 1.049 191 K CA 2.043 58.167 56.287 -0.272 0.000 0.927 191 K CB -0.305 31.964 32.500 -0.386 0.000 0.713 191 K HN 0.246 nan 8.250 nan 0.000 0.443 192 W N 0.965 122.199 121.300 -0.109 0.000 2.381 192 W HA -0.140 4.518 4.660 -0.002 0.000 0.301 192 W C 2.096 178.458 176.519 -0.262 0.000 1.205 192 W CA 0.138 57.339 57.345 -0.241 0.000 1.285 192 W CB -0.477 28.953 29.460 -0.051 0.000 1.133 192 W HN 0.171 nan 8.180 nan 0.000 0.521 193 L N 0.927 122.234 121.223 0.140 0.000 1.990 193 L HA -0.285 4.053 4.340 -0.003 0.000 0.213 193 L C 2.435 179.316 176.870 0.019 0.000 1.072 193 L CA 2.309 57.223 54.840 0.123 0.000 0.755 193 L CB -1.435 40.678 42.059 0.091 0.000 0.889 193 L HN 0.042 nan 8.230 nan 0.000 0.432 194 Q N -0.328 119.435 119.800 -0.061 0.000 2.124 194 Q HA -0.231 4.108 4.340 -0.003 0.000 0.202 194 Q C 2.477 178.404 176.000 -0.122 0.000 0.977 194 Q CA 1.979 57.729 55.803 -0.090 0.000 0.850 194 Q CB -0.321 28.351 28.738 -0.110 0.000 0.901 194 Q HN 0.542 nan 8.270 nan 0.000 0.429 195 R N -1.378 118.987 120.500 -0.224 0.000 2.081 195 R HA -0.188 4.150 4.340 -0.003 0.000 0.235 195 R C 1.578 177.818 176.300 -0.099 0.000 1.131 195 R CA 1.640 57.592 56.100 -0.247 0.000 0.960 195 R CB -0.288 29.741 30.300 -0.452 0.000 0.856 195 R HN 0.319 nan 8.270 nan 0.000 0.436 196 Y N 0.513 120.846 120.300 0.055 0.000 2.286 196 Y HA -0.021 4.527 4.550 -0.003 0.000 0.293 196 Y C 2.108 177.897 175.900 -0.185 0.000 1.124 196 Y CA 0.485 58.556 58.100 -0.049 0.000 1.178 196 Y CB -0.377 38.107 38.460 0.041 0.000 1.010 196 Y HN 0.016 nan 8.280 nan 0.000 0.536 197 I N 0.096 120.686 120.570 0.034 0.000 2.151 197 I HA -0.352 3.817 4.170 -0.003 0.000 0.243 197 I C 1.894 177.981 176.117 -0.050 0.000 1.080 197 I CA 1.744 63.023 61.300 -0.036 0.000 1.339 197 I CB -0.331 37.643 38.000 -0.043 0.000 1.039 197 I HN 0.135 nan 8.210 nan 0.000 0.409 198 D N 0.629 121.005 120.400 -0.041 0.000 2.117 198 D HA -0.177 4.461 4.640 -0.003 0.000 0.197 198 D C 2.117 178.411 176.300 -0.011 0.000 0.987 198 D CA 1.194 55.174 54.000 -0.033 0.000 0.829 198 D CB -0.274 40.501 40.800 -0.042 0.000 0.961 198 D HN 0.424 nan 8.370 nan 0.000 0.460 199 E N -0.115 120.085 120.200 0.000 0.000 2.153 199 E HA -0.082 4.267 4.350 -0.003 0.000 0.194 199 E C 2.058 178.631 176.600 -0.044 0.000 0.988 199 E CA 0.412 56.823 56.400 0.019 0.000 0.811 199 E CB 0.021 29.793 29.700 0.120 0.000 0.746 199 E HN 0.282 nan 8.360 nan 0.000 0.466 200 L N 0.433 121.579 121.223 -0.129 0.000 2.446 200 L HA -0.028 4.310 4.340 -0.003 0.000 0.219 200 L C 2.206 179.086 176.870 0.017 0.000 1.116 200 L CA 0.290 55.071 54.840 -0.099 0.000 0.844 200 L CB -0.040 41.917 42.059 -0.170 0.000 0.970 200 L HN 0.000 nan 8.230 nan 0.000 0.457 201 K N 0.518 120.936 120.400 0.030 0.000 2.032 201 K HA -0.226 4.093 4.320 -0.003 0.000 0.218 201 K C 1.926 178.600 176.600 0.123 0.000 1.054 201 K CA 1.794 58.134 56.287 0.088 0.000 0.941 201 K CB -0.537 31.981 32.500 0.030 0.000 0.720 201 K HN 0.417 nan 8.250 nan 0.000 0.449 202 G N 0.470 109.318 108.800 0.079 0.000 2.625 202 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.214 202 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.214 202 G C 0.947 175.891 174.900 0.072 0.000 1.132 202 G CA 0.588 45.734 45.100 0.076 0.000 0.782 202 G HN 0.330 nan 8.290 nan 0.000 0.538 203 K N -0.611 119.831 120.400 0.070 0.000 2.402 203 K HA 0.288 4.606 4.320 -0.003 0.000 0.203 203 K C 0.171 176.798 176.600 0.045 0.000 1.077 203 K CA 0.014 56.337 56.287 0.061 0.000 1.051 203 K CB 1.431 33.972 32.500 0.070 0.000 0.907 203 K HN 0.278 nan 8.250 nan 0.000 0.554 204 V N -2.414 117.512 119.914 0.020 0.000 3.126 204 V HA 0.354 4.473 4.120 -0.003 0.000 0.314 204 V C -0.074 175.938 176.094 -0.136 0.000 1.138 204 V CA -0.893 61.388 62.300 -0.032 0.000 1.034 204 V CB 2.072 33.873 31.823 -0.036 0.000 1.075 204 V HN -0.116 nan 8.190 nan 0.000 0.442 205 D N 0.312 120.605 120.400 -0.177 0.000 2.240 205 D HA 0.259 4.897 4.640 -0.003 0.000 0.206 205 D C 0.165 176.177 176.300 -0.481 0.000 0.963 205 D CA 1.291 55.124 54.000 -0.279 0.000 0.863 205 D CB 0.733 41.358 40.800 -0.290 0.000 0.973 205 D HN 0.379 nan 8.370 nan 0.000 0.501 206 L N -0.109 120.879 121.223 -0.392 0.000 2.445 206 L HA 0.288 4.627 4.340 -0.003 0.000 0.262 206 L C -0.802 175.986 176.870 -0.138 0.000 0.974 206 L CA -0.444 54.218 54.840 -0.296 0.000 0.822 206 L CB 2.836 44.630 42.059 -0.441 0.000 1.339 206 L HN -0.335 nan 8.230 nan 0.000 0.409 207 T N 1.838 116.399 114.554 0.012 0.000 2.779 207 T HA 0.622 4.970 4.350 -0.003 0.000 0.280 207 T C -0.554 174.089 174.700 -0.094 0.000 0.987 207 T CA -0.419 61.672 62.100 -0.015 0.000 0.966 207 T CB 1.835 70.738 68.868 0.058 0.000 0.933 207 T HN 0.164 nan 8.240 nan 0.000 0.442 208 V N 2.354 122.172 119.914 -0.159 0.000 2.604 208 V HA 0.844 4.962 4.120 -0.003 0.000 0.305 208 V C -0.198 175.777 176.094 -0.198 0.000 1.043 208 V CA -0.961 61.212 62.300 -0.211 0.000 0.888 208 V CB 1.782 33.395 31.823 -0.350 0.000 0.995 208 V HN 1.058 nan 8.190 nan 0.000 0.429 209 A N 5.437 128.166 122.820 -0.152 0.000 2.331 209 A HA 0.875 5.194 4.320 -0.003 0.000 0.320 209 A C -0.936 176.573 177.584 -0.124 0.000 1.138 209 A CA -0.552 51.421 52.037 -0.107 0.000 0.790 209 A CB 0.895 19.874 19.000 -0.035 0.000 1.206 209 A HN 0.802 nan 8.150 nan 0.000 0.470 210 L N 3.689 124.841 121.223 -0.119 0.000 2.262 210 L HA 0.529 4.867 4.340 -0.003 0.000 0.288 210 L C -0.821 176.035 176.870 -0.023 0.000 1.035 210 L CA -0.032 54.757 54.840 -0.084 0.000 0.820 210 L CB 0.620 42.620 42.059 -0.100 0.000 1.204 210 L HN 0.551 nan 8.230 nan 0.000 0.424 211 I N 2.113 122.677 120.570 -0.010 0.000 2.466 211 I HA 0.248 4.416 4.170 -0.003 0.000 0.289 211 I C -0.751 175.358 176.117 -0.013 0.000 1.026 211 I CA -0.649 60.652 61.300 0.001 0.000 1.078 211 I CB 2.117 40.115 38.000 -0.003 0.000 1.249 211 I HN 0.523 nan 8.210 nan 0.000 0.429 212 H N 6.400 125.365 119.070 -0.175 0.000 2.641 212 H HA 0.436 4.990 4.556 -0.003 0.000 0.295 212 H C -0.880 174.189 175.328 -0.432 0.000 1.070 212 H CA -0.141 55.732 56.048 -0.291 0.000 1.257 212 H CB 0.664 30.159 29.762 -0.447 0.000 1.393 212 H HN 0.709 nan 8.280 nan 0.000 0.464 213 E N 3.175 123.184 120.200 -0.319 0.000 2.416 213 E HA 0.598 4.946 4.350 -0.003 0.000 0.280 213 E C -0.487 176.128 176.600 0.025 0.000 1.055 213 E CA -0.879 55.429 56.400 -0.153 0.000 0.825 213 E CB 1.529 31.208 29.700 -0.035 0.000 1.312 213 E HN 0.763 nan 8.360 nan 0.000 0.452 214 G N -0.237 108.661 108.800 0.163 0.000 2.416 214 G HA2 0.033 3.991 3.960 -0.003 0.000 0.203 214 G HA3 0.033 3.991 3.960 -0.003 0.000 0.203 214 G C -0.324 174.815 174.900 0.398 0.000 1.227 214 G CA -0.388 44.848 45.100 0.226 0.000 1.041 214 G HN 1.439 nan 8.290 nan 0.000 0.546 215 V N -0.766 119.305 119.914 0.261 0.000 2.732 215 V HA 0.739 4.858 4.120 -0.003 0.000 0.297 215 V C -1.701 174.432 176.094 0.065 0.000 1.060 215 V CA -1.058 61.386 62.300 0.241 0.000 1.038 215 V CB 1.217 33.116 31.823 0.127 0.000 1.003 215 V HN 0.887 nan 8.190 nan 0.000 0.481 216 P HA 0.325 nan 4.420 nan 0.000 0.274 216 P C -0.161 176.940 177.300 -0.330 0.000 1.231 216 P CA -0.053 62.814 63.100 -0.388 0.000 0.790 216 P CB 0.815 32.460 31.700 -0.091 0.000 0.951 217 A N 3.383 125.876 122.820 -0.545 0.000 2.483 217 A HA 0.173 4.492 4.320 -0.003 0.000 0.238 217 A C 0.809 177.999 177.584 -0.657 0.000 1.070 217 A CA -0.343 51.331 52.037 -0.605 0.000 0.770 217 A CB -0.257 18.041 19.000 -1.172 0.000 1.008 217 A HN 0.679 nan 8.150 nan 0.000 0.497 218 R N 1.692 121.746 120.500 -0.743 0.000 2.643 218 R HA 0.231 4.569 4.340 -0.003 0.000 0.270 218 R C -1.035 174.837 176.300 -0.713 0.000 1.061 218 R CA 0.022 55.354 56.100 -1.279 0.000 1.107 218 R CB 0.440 30.303 30.300 -0.729 0.000 0.999 218 R HN 0.567 nan 8.270 nan 0.000 0.460 219 Q N 1.994 121.446 119.800 -0.579 0.000 2.381 219 Q HA 0.301 4.639 4.340 -0.003 0.000 0.263 219 Q C -1.217 174.801 176.000 0.029 0.000 1.030 219 Q CA -0.300 55.437 55.803 -0.110 0.000 0.772 219 Q CB 1.904 30.657 28.738 0.026 0.000 1.232 219 Q HN 0.774 nan 8.270 nan 0.000 0.476 220 S N 1.103 116.823 115.700 0.033 0.000 2.537 220 S HA 0.591 5.060 4.470 -0.003 0.000 0.271 220 S C -0.684 173.993 174.600 0.129 0.000 1.148 220 S CA -0.357 57.890 58.200 0.077 0.000 0.868 220 S CB 1.287 64.508 63.200 0.036 0.000 1.115 220 S HN 0.367 nan 8.310 nan 0.000 0.461 224 G N -0.781 107.702 108.800 -0.528 0.000 2.498 224 G HA2 0.055 4.013 3.960 -0.003 0.000 0.219 224 G HA3 0.055 4.013 3.960 -0.003 0.000 0.219 224 G C 1.605 176.408 174.900 -0.162 0.000 1.119 224 G CA 2.434 47.355 45.100 -0.299 0.000 0.766 224 G HN 1.168 nan 8.290 nan 0.000 0.552 225 T N -0.678 113.796 114.554 -0.134 0.000 3.055 225 T HA -0.039 4.309 4.350 -0.003 0.000 0.265 225 T C 0.693 175.375 174.700 -0.031 0.000 1.111 225 T CA 0.695 62.757 62.100 -0.063 0.000 1.118 225 T CB -0.211 68.632 68.868 -0.042 0.000 0.909 225 T HN 0.165 nan 8.240 nan 0.000 0.501 226 D N 1.649 122.026 120.400 -0.038 0.000 2.500 226 D HA 0.360 4.998 4.640 -0.003 0.000 0.219 226 D C -0.605 175.732 176.300 0.062 0.000 1.137 226 D CA -0.082 53.934 54.000 0.026 0.000 0.946 226 D CB -0.382 40.439 40.800 0.034 0.000 1.022 226 D HN 0.168 nan 8.370 nan 0.000 0.518 227 V N 2.542 122.503 119.914 0.080 0.000 3.379 227 V HA -0.229 3.890 4.120 -0.003 0.000 0.484 227 V C 0.507 176.629 176.094 0.047 0.000 0.682 227 V CA 0.077 62.444 62.300 0.112 0.000 2.029 227 V CB -0.783 31.202 31.823 0.270 0.000 2.475 227 V HN 0.708 nan 8.190 nan 0.000 0.502 228 R N 5.559 126.080 120.500 0.036 0.000 2.537 228 R HA 0.428 4.767 4.340 -0.003 0.000 0.280 228 R C -0.209 176.094 176.300 0.005 0.000 1.058 228 R CA -0.285 55.819 56.100 0.007 0.000 1.057 228 R CB 0.578 30.884 30.300 0.009 0.000 0.973 228 R HN 0.676 nan 8.270 nan 0.000 0.438 229 R N 2.345 122.833 120.500 -0.021 0.000 2.538 229 R HA 0.569 4.907 4.340 -0.003 0.000 0.292 229 R C -1.278 175.014 176.300 -0.014 0.000 1.008 229 R CA -0.683 55.403 56.100 -0.023 0.000 0.896 229 R CB 2.163 32.423 30.300 -0.066 0.000 1.187 229 R HN 0.788 nan 8.270 nan 0.000 0.440 230 A N 2.161 124.980 122.820 -0.002 0.000 2.552 230 A HA 0.634 4.952 4.320 -0.003 0.000 0.288 230 A C -0.414 177.176 177.584 0.010 0.000 1.193 230 A CA -0.668 51.371 52.037 0.004 0.000 0.713 230 A CB 1.183 20.184 19.000 0.001 0.000 1.305 230 A HN 0.589 nan 8.150 nan 0.000 0.424 231 L N 1.087 122.316 121.223 0.011 0.000 2.978 231 L HA 0.177 4.516 4.340 -0.003 0.000 0.239 231 L C 0.302 177.174 176.870 0.003 0.000 1.293 231 L CA -0.140 54.707 54.840 0.012 0.000 1.085 231 L CB -0.273 41.793 42.059 0.012 0.000 1.432 231 L HN 0.721 nan 8.230 nan 0.000 0.512 232 D N 0.901 121.301 120.400 -0.000 0.000 2.144 232 D HA -0.209 4.429 4.640 -0.003 0.000 0.199 232 D C 1.994 178.287 176.300 -0.011 0.000 0.984 232 D CA 1.152 55.146 54.000 -0.009 0.000 0.834 232 D CB 0.389 41.180 40.800 -0.015 0.000 0.955 232 D HN 0.192 nan 8.370 nan 0.000 0.465 233 K N 1.506 121.902 120.400 -0.005 0.000 2.097 233 K HA -0.129 4.189 4.320 -0.003 0.000 0.206 233 K C 1.409 178.009 176.600 -0.001 0.000 1.049 233 K CA 1.291 57.576 56.287 -0.004 0.000 0.933 233 K CB -0.083 32.426 32.500 0.016 0.000 0.717 233 K HN 0.032 nan 8.250 nan 0.000 0.442 234 D N 0.071 120.471 120.400 -0.001 0.000 2.149 234 D HA -0.103 4.535 4.640 -0.003 0.000 0.201 234 D C 1.998 178.290 176.300 -0.012 0.000 0.972 234 D CA 1.211 55.207 54.000 -0.007 0.000 0.835 234 D CB -0.006 40.788 40.800 -0.010 0.000 0.966 234 D HN 0.280 nan 8.370 nan 0.000 0.476 235 I N 1.150 121.712 120.570 -0.013 0.000 2.179 235 I HA -0.302 3.866 4.170 -0.003 0.000 0.242 235 I C 2.805 178.913 176.117 -0.015 0.000 1.088 235 I CA 1.118 62.409 61.300 -0.015 0.000 1.357 235 I CB -0.264 37.728 38.000 -0.015 0.000 1.051 235 I HN -0.028 nan 8.210 nan 0.000 0.409 236 Q N 0.477 120.268 119.800 -0.015 0.000 2.030 236 Q HA -0.232 4.106 4.340 -0.003 0.000 0.204 236 Q C 2.156 178.148 176.000 -0.013 0.000 0.986 236 Q CA 2.677 58.471 55.803 -0.016 0.000 0.843 236 Q CB -0.083 28.644 28.738 -0.019 0.000 0.904 236 Q HN 0.433 nan 8.270 nan 0.000 0.420 237 T N 0.681 115.230 114.554 -0.008 0.000 2.684 237 T HA -0.198 4.150 4.350 -0.003 0.000 0.267 237 T C 1.780 176.475 174.700 -0.009 0.000 1.036 237 T CA 1.503 63.601 62.100 -0.003 0.000 1.148 237 T CB -0.520 68.350 68.868 0.004 0.000 0.863 237 T HN 0.512 nan 8.240 nan 0.000 0.436 238 A N 1.721 124.534 122.820 -0.012 0.000 1.940 238 A HA -0.116 4.202 4.320 -0.003 0.000 0.219 238 A C 2.538 180.112 177.584 -0.017 0.000 1.176 238 A CA 2.202 54.230 52.037 -0.015 0.000 0.631 238 A CB -0.839 18.151 19.000 -0.016 0.000 0.814 238 A HN 0.621 nan 8.150 nan 0.000 0.446 239 S N -1.054 114.636 115.700 -0.017 0.000 2.481 239 S HA -0.101 4.367 4.470 -0.003 0.000 0.231 239 S C 1.601 176.188 174.600 -0.022 0.000 0.996 239 S CA 1.148 59.336 58.200 -0.019 0.000 0.942 239 S CB -0.253 62.936 63.200 -0.019 0.000 0.768 239 S HN 0.677 nan 8.310 nan 0.000 0.520 240 Q N 0.697 120.484 119.800 -0.021 0.000 2.356 240 Q HA 0.271 4.609 4.340 -0.003 0.000 0.205 240 Q C 0.346 176.328 176.000 -0.030 0.000 0.901 240 Q CA 0.174 55.962 55.803 -0.025 0.000 0.938 240 Q CB 0.940 29.665 28.738 -0.022 0.000 1.081 240 Q HN 0.711 nan 8.270 nan 0.000 0.517 241 V N -2.049 117.847 119.914 -0.029 0.000 3.046 241 V HA 0.605 4.724 4.120 -0.003 0.000 0.316 241 V C -0.873 175.197 176.094 -0.040 0.000 1.104 241 V CA -1.306 60.973 62.300 -0.036 0.000 1.006 241 V CB 2.010 33.815 31.823 -0.030 0.000 1.058 241 V HN 0.021 nan 8.190 nan 0.000 0.440 242 K N 0.777 121.147 120.400 -0.051 0.000 2.376 242 K HA 0.733 5.051 4.320 -0.003 0.000 0.257 242 K C 0.392 176.943 176.600 -0.082 0.000 0.939 242 K CA 0.132 56.384 56.287 -0.059 0.000 0.809 242 K CB 1.340 33.806 32.500 -0.057 0.000 1.121 242 K HN 2.072 nan 8.250 nan 0.000 0.425 243 G N 2.552 111.292 108.800 -0.099 0.000 2.163 243 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.213 243 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.213 243 G C -0.769 174.040 174.900 -0.152 0.000 0.991 243 G CA -0.007 44.984 45.100 -0.181 0.000 0.653 243 G HN 0.514 nan 8.290 nan 0.000 0.518 244 L N 1.693 122.877 121.223 -0.064 0.000 2.265 244 L HA 0.608 4.947 4.340 -0.003 0.000 0.288 244 L C 0.927 177.814 176.870 0.030 0.000 1.058 244 L CA -0.191 54.635 54.840 -0.024 0.000 0.809 244 L CB 0.810 42.856 42.059 -0.021 0.000 1.179 244 L HN 0.108 nan 8.230 nan 0.000 0.429 245 D N 4.950 125.385 120.400 0.058 0.000 2.149 245 D HA 0.095 4.734 4.640 -0.003 0.000 0.206 245 D C 0.233 176.541 176.300 0.012 0.000 0.967 245 D CA 1.296 55.365 54.000 0.115 0.000 0.848 245 D CB 0.540 41.375 40.800 0.057 0.000 0.998 245 D HN 0.274 nan 8.370 nan 0.000 0.474 246 I N 0.910 121.436 120.570 -0.073 0.000 2.619 246 I HA 0.323 4.491 4.170 -0.003 0.000 0.292 246 I C -0.628 175.429 176.117 -0.100 0.000 1.100 246 I CA -0.631 60.608 61.300 -0.102 0.000 1.043 246 I CB 2.697 40.607 38.000 -0.150 0.000 1.239 246 I HN -0.127 nan 8.210 nan 0.000 0.420 247 L N 6.820 127.984 121.223 -0.098 0.000 2.345 247 L HA 0.580 4.918 4.340 -0.003 0.000 0.274 247 L C -1.057 175.733 176.870 -0.134 0.000 0.999 247 L CA -0.417 54.366 54.840 -0.096 0.000 0.849 247 L CB 1.201 43.222 42.059 -0.062 0.000 1.220 247 L HN 0.465 nan 8.230 nan 0.000 0.422 248 I N 3.960 124.440 120.570 -0.150 0.000 2.315 248 I HA 0.291 4.459 4.170 -0.003 0.000 0.291 248 I C 0.297 176.360 176.117 -0.090 0.000 1.006 248 I CA -0.067 61.120 61.300 -0.189 0.000 1.265 248 I CB 1.840 39.718 38.000 -0.204 0.000 1.387 248 I HN 0.481 nan 8.210 nan 0.000 0.475 249 T N 4.304 118.819 114.554 -0.064 0.000 2.888 249 T HA 0.788 5.136 4.350 -0.003 0.000 0.284 249 T C -0.213 174.503 174.700 0.026 0.000 1.017 249 T CA -0.498 61.590 62.100 -0.020 0.000 1.022 249 T CB 1.469 70.323 68.868 -0.024 0.000 1.013 249 T HN 0.789 nan 8.240 nan 0.000 0.465 250 G N 0.888 109.682 108.800 -0.010 0.000 2.658 250 G HA2 0.624 4.582 3.960 -0.003 0.000 0.292 250 G HA3 0.624 4.582 3.960 -0.003 0.000 0.292 250 G C -0.492 174.213 174.900 -0.326 0.000 1.320 250 G CA -0.084 45.005 45.100 -0.017 0.000 0.933 250 G HN 1.038 nan 8.290 nan 0.000 0.476 251 H N -1.237 117.657 119.070 -0.293 0.000 4.591 251 H HA -0.165 4.390 4.556 -0.003 0.000 0.098 251 H C 1.907 177.258 175.328 0.038 0.000 0.625 251 H CA 1.666 57.551 56.048 -0.271 0.000 0.944 251 H CB -1.076 28.343 29.762 -0.572 0.000 0.406 251 H HN 0.947 nan 8.280 nan 0.000 0.800 252 A N 0.693 123.530 122.820 0.029 0.000 2.123 252 A HA 0.135 4.453 4.320 -0.003 0.000 0.214 252 A C 0.593 178.198 177.584 0.035 0.000 1.152 252 A CA 1.177 53.183 52.037 -0.051 0.000 0.728 252 A CB -0.684 18.323 19.000 0.011 0.000 0.814 252 A HN 0.797 nan 8.150 nan 0.000 0.464 253 H N -1.816 117.267 119.070 0.022 0.000 2.770 253 H HA -0.125 4.429 4.556 -0.003 0.000 0.309 253 H C -0.851 174.508 175.328 0.052 0.000 1.206 253 H CA -0.012 56.077 56.048 0.068 0.000 1.147 253 H CB -2.044 27.760 29.762 0.069 0.000 1.422 253 H HN 0.242 nan 8.280 nan 0.000 0.420 254 V N 1.107 121.116 119.914 0.158 0.000 2.334 254 V HA 0.363 4.482 4.120 -0.003 0.000 0.281 254 V C 1.189 177.358 176.094 0.125 0.000 1.016 254 V CA -0.049 62.313 62.300 0.104 0.000 0.832 254 V CB 1.590 33.447 31.823 0.057 0.000 0.999 254 V HN 0.491 nan 8.190 nan 0.000 0.439 255 G N 3.157 112.040 108.800 0.139 0.000 2.554 255 G HA2 0.389 4.347 3.960 -0.003 0.000 0.238 255 G HA3 0.389 4.347 3.960 -0.003 0.000 0.238 255 G C 0.346 175.342 174.900 0.160 0.000 1.259 255 G CA 0.131 45.334 45.100 0.172 0.000 0.843 255 G HN 0.804 nan 8.290 nan 0.000 0.582 256 T N 0.270 114.951 114.554 0.212 0.000 3.042 256 T HA 0.479 4.828 4.350 -0.003 0.000 0.356 256 T C -1.464 173.400 174.700 0.274 0.000 1.233 256 T CA -1.695 60.505 62.100 0.165 0.000 1.038 256 T CB 2.029 70.941 68.868 0.073 0.000 1.089 256 T HN 0.272 nan 8.240 nan 0.000 0.531 257 P HA 0.004 nan 4.420 nan 0.000 0.220 257 P C -0.049 177.463 177.300 0.354 0.000 1.148 257 P CA 1.035 64.313 63.100 0.297 0.000 0.803 257 P CB 0.206 32.014 31.700 0.180 0.000 0.782 258 E N -0.748 119.537 120.200 0.143 0.000 2.288 258 E HA 0.452 4.800 4.350 -0.003 0.000 0.268 258 E C -2.736 173.715 176.600 -0.249 0.000 0.885 258 E CA -2.814 53.578 56.400 -0.014 0.000 0.767 258 E CB 0.198 29.912 29.700 0.024 0.000 1.220 258 E HN -0.079 nan 8.360 nan 0.000 0.427 259 P HA 0.063 nan 4.420 nan 0.000 0.266 259 P C -0.532 176.656 177.300 -0.187 0.000 1.195 259 P CA 0.161 63.000 63.100 -0.434 0.000 0.768 259 P CB 0.413 31.858 31.700 -0.425 0.000 0.838 260 I N 2.783 123.275 120.570 -0.129 0.000 2.352 260 I HA 0.201 4.369 4.170 -0.003 0.000 0.290 260 I C 0.960 177.045 176.117 -0.055 0.000 1.036 260 I CA -0.303 60.956 61.300 -0.069 0.000 1.336 260 I CB 0.448 38.420 38.000 -0.046 0.000 1.407 260 I HN 0.169 nan 8.210 nan 0.000 0.497 261 K N 6.268 126.647 120.400 -0.036 0.000 2.213 261 K HA 0.570 4.888 4.320 -0.003 0.000 0.270 261 K C -1.351 175.241 176.600 -0.015 0.000 1.002 261 K CA -0.482 55.794 56.287 -0.019 0.000 0.868 261 K CB 1.374 33.867 32.500 -0.011 0.000 1.093 261 K HN 0.404 nan 8.250 nan 0.000 0.454 262 V N 4.779 124.687 119.914 -0.010 0.000 2.357 262 V HA 0.350 4.468 4.120 -0.003 0.000 0.281 262 V C 0.656 176.746 176.094 -0.008 0.000 1.015 262 V CA 0.043 62.336 62.300 -0.011 0.000 0.827 262 V CB 0.424 32.239 31.823 -0.014 0.000 1.018 262 V HN 1.194 nan 8.190 nan 0.000 0.432 263 G N 5.626 114.419 108.800 -0.012 0.000 2.583 263 G HA2 -0.399 3.560 3.960 -0.003 0.000 0.292 263 G HA3 -0.399 3.560 3.960 -0.003 0.000 0.292 263 G C 0.770 175.664 174.900 -0.010 0.000 1.203 263 G CA 1.090 46.181 45.100 -0.015 0.000 0.987 263 G HN 1.176 nan 8.290 nan 0.000 0.554 264 N N -0.331 118.366 118.700 -0.005 0.000 2.463 264 N HA 0.192 4.930 4.740 -0.003 0.000 0.181 264 N C 0.904 176.473 175.510 0.099 0.000 1.078 264 N CA 1.536 54.592 53.050 0.010 0.000 0.902 264 N CB 0.103 38.586 38.487 -0.007 0.000 0.970 264 N HN 0.648 nan 8.380 nan 0.000 0.451 265 T N 1.259 115.852 114.554 0.066 0.000 2.851 265 T HA 0.226 4.574 4.350 -0.003 0.000 0.298 265 T C -0.089 174.642 174.700 0.052 0.000 0.977 265 T CA -0.230 61.911 62.100 0.068 0.000 1.126 265 T CB 1.009 69.888 68.868 0.018 0.000 0.916 265 T HN 0.121 nan 8.240 nan 0.000 0.529 266 L N 3.995 125.248 121.223 0.050 0.000 2.282 266 L HA 0.521 4.859 4.340 -0.003 0.000 0.288 266 L C -0.076 176.753 176.870 -0.067 0.000 1.033 266 L CA -0.753 54.081 54.840 -0.010 0.000 0.807 266 L CB 1.077 43.135 42.059 -0.003 0.000 1.209 266 L HN 0.519 nan 8.230 nan 0.000 0.423 267 I N 4.875 125.394 120.570 -0.085 0.000 2.331 267 I HA 0.395 4.563 4.170 -0.003 0.000 0.292 267 I C -0.455 175.576 176.117 -0.143 0.000 0.998 267 I CA -0.280 60.960 61.300 -0.100 0.000 1.267 267 I CB 1.134 39.095 38.000 -0.064 0.000 1.386 267 I HN 0.392 nan 8.210 nan 0.000 0.476 268 L N 5.605 126.714 121.223 -0.190 0.000 2.401 268 L HA 0.708 5.046 4.340 -0.003 0.000 0.266 268 L C -0.298 176.455 176.870 -0.195 0.000 0.991 268 L CA -0.391 54.303 54.840 -0.243 0.000 0.818 268 L CB 2.085 43.826 42.059 -0.530 0.000 1.321 268 L HN 0.567 nan 8.230 nan 0.000 0.413 269 S N -0.057 115.708 115.700 0.108 0.000 2.643 269 S HA 0.769 5.238 4.470 -0.003 0.000 0.270 269 S C -0.939 173.955 174.600 0.490 0.000 1.166 269 S CA -0.165 58.200 58.200 0.276 0.000 0.815 269 S CB 2.098 65.384 63.200 0.143 0.000 1.139 269 S HN 0.804 nan 8.310 nan 0.000 0.472 270 T N -0.673 114.109 114.554 0.379 0.000 2.910 270 T HA 0.537 4.885 4.350 -0.003 0.000 0.287 270 T C -0.302 174.505 174.700 0.178 0.000 1.050 270 T CA -0.598 61.646 62.100 0.241 0.000 1.011 270 T CB 1.118 70.068 68.868 0.137 0.000 1.195 270 T HN 0.434 nan 8.240 nan 0.000 0.540 271 D N 1.043 121.533 120.400 0.151 0.000 2.363 271 D HA 0.154 4.792 4.640 -0.003 0.000 0.226 271 D C 0.963 177.345 176.300 0.137 0.000 1.020 271 D CA 1.346 55.450 54.000 0.173 0.000 0.892 271 D CB -0.286 40.650 40.800 0.226 0.000 0.900 271 D HN 0.979 nan 8.370 nan 0.000 0.531 272 S N -1.970 113.766 115.700 0.060 0.000 3.883 272 S HA -0.038 4.430 4.470 -0.003 0.000 0.706 272 S C 0.981 175.617 174.600 0.059 0.000 1.196 272 S CA 0.524 58.700 58.200 -0.041 0.000 1.261 272 S CB -1.111 61.821 63.200 -0.445 0.000 0.459 272 S HN 0.815 nan 8.310 nan 0.000 0.760 273 G N 0.818 109.693 108.800 0.125 0.000 2.166 273 G HA2 0.239 4.197 3.960 -0.003 0.000 0.260 273 G HA3 0.239 4.197 3.960 -0.003 0.000 0.260 273 G C 1.181 176.256 174.900 0.291 0.000 0.986 273 G CA 0.941 46.176 45.100 0.225 0.000 0.683 273 G HN 2.948 nan 8.290 nan 0.000 0.527 274 G N -0.896 108.017 108.800 0.188 0.000 2.155 274 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.257 274 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.257 274 G C 1.246 176.144 174.900 -0.004 0.000 0.983 274 G CA 0.923 46.094 45.100 0.118 0.000 0.676 274 G HN 1.155 nan 8.290 nan 0.000 0.528 275 I N 0.881 121.435 120.570 -0.027 0.000 2.226 275 I HA 0.026 4.194 4.170 -0.003 0.000 0.245 275 I C 1.260 177.280 176.117 -0.163 0.000 1.100 275 I CA 1.895 63.104 61.300 -0.151 0.000 1.374 275 I CB -0.165 37.771 38.000 -0.106 0.000 1.057 275 I HN 0.551 nan 8.210 nan 0.000 0.413 276 D N -1.542 118.801 120.400 -0.094 0.000 2.552 276 D HA 0.545 5.183 4.640 -0.003 0.000 0.239 276 D C -0.882 175.332 176.300 -0.142 0.000 1.139 276 D CA -0.550 53.377 54.000 -0.120 0.000 0.914 276 D CB 2.022 42.778 40.800 -0.073 0.000 1.461 276 D HN -0.270 nan 8.370 nan 0.000 0.462 277 V N -0.112 119.674 119.914 -0.212 0.000 2.588 277 V HA 0.806 4.924 4.120 -0.003 0.000 0.304 277 V C 0.525 176.370 176.094 -0.415 0.000 1.042 277 V CA -0.746 61.370 62.300 -0.306 0.000 0.877 277 V CB 1.823 33.450 31.823 -0.326 0.000 0.996 277 V HN 0.825 nan 8.190 nan 0.000 0.425 278 G N 2.614 110.967 108.800 -0.745 0.000 2.377 278 G HA2 0.616 4.574 3.960 -0.003 0.000 0.299 278 G HA3 0.616 4.574 3.960 -0.003 0.000 0.299 278 G C -0.763 173.836 174.900 -0.502 0.000 1.150 278 G CA -0.452 44.174 45.100 -0.791 0.000 0.847 278 G HN 0.667 nan 8.290 nan 0.000 0.501 279 K N 1.770 121.934 120.400 -0.393 0.000 2.545 279 K HA 0.481 4.799 4.320 -0.003 0.000 0.252 279 K C -1.562 175.002 176.600 -0.059 0.000 0.948 279 K CA -0.795 55.392 56.287 -0.166 0.000 0.827 279 K CB 1.542 33.932 32.500 -0.184 0.000 1.128 279 K HN 0.343 nan 8.250 nan 0.000 0.429 280 L N 5.151 126.520 121.223 0.244 0.000 2.313 280 L HA 0.509 4.847 4.340 -0.003 0.000 0.283 280 L C -1.550 175.445 176.870 0.208 0.000 1.013 280 L CA -0.476 54.587 54.840 0.372 0.000 0.816 280 L CB 1.813 44.144 42.059 0.453 0.000 1.236 280 L HN 0.391 nan 8.230 nan 0.000 0.419 281 V N 6.603 126.628 119.914 0.186 0.000 2.378 281 V HA 0.456 4.575 4.120 -0.003 0.000 0.288 281 V C 0.066 176.252 176.094 0.155 0.000 1.016 281 V CA -0.530 61.856 62.300 0.143 0.000 0.840 281 V CB 1.243 33.133 31.823 0.111 0.000 0.994 281 V HN 0.644 nan 8.190 nan 0.000 0.431 282 L N 3.018 124.326 121.223 0.142 0.000 2.344 282 L HA 0.618 4.956 4.340 -0.003 0.000 0.272 282 L C -0.370 176.617 176.870 0.194 0.000 1.035 282 L CA -0.638 54.307 54.840 0.174 0.000 0.807 282 L CB 1.705 43.833 42.059 0.116 0.000 1.237 282 L HN 0.505 nan 8.230 nan 0.000 0.442 283 D N 0.674 121.208 120.400 0.222 0.000 2.412 283 D HA 0.223 4.861 4.640 -0.003 0.000 0.224 283 D C -1.291 175.172 176.300 0.273 0.000 1.093 283 D CA -0.037 54.083 54.000 0.200 0.000 0.850 283 D CB 0.505 41.391 40.800 0.145 0.000 1.046 283 D HN 0.214 nan 8.370 nan 0.000 0.507 284 Y N 2.548 122.919 120.300 0.118 0.000 2.409 284 Y HA 0.434 4.982 4.550 -0.003 0.000 0.339 284 Y C -0.101 175.852 175.900 0.088 0.000 1.033 284 Y CA -0.753 57.418 58.100 0.118 0.000 1.094 284 Y CB 1.522 40.042 38.460 0.101 0.000 1.210 284 Y HN 0.285 nan 8.280 nan 0.000 0.456 285 K N 3.832 123.871 120.400 -0.601 0.000 2.826 285 K HA 0.210 4.529 4.320 -0.003 0.000 0.206 285 K C -0.343 175.887 176.600 -0.616 0.000 1.116 285 K CA 0.046 56.059 56.287 -0.457 0.000 1.045 285 K CB 0.470 32.852 32.500 -0.198 0.000 0.758 285 K HN 0.842 nan 8.250 nan 0.000 0.465 286 E N -0.990 118.468 120.200 -1.237 0.000 3.801 286 E HA -0.225 4.124 4.350 -0.003 0.000 0.319 286 E C -0.112 176.342 176.600 -0.243 0.000 0.784 286 E CA 1.224 57.285 56.400 -0.565 0.000 1.183 286 E CB -1.300 28.279 29.700 -0.202 0.000 1.601 286 E HN 0.431 nan 8.360 nan 0.000 0.441 287 K N 1.040 121.283 120.400 -0.261 0.000 2.257 287 K HA 0.424 4.742 4.320 -0.003 0.000 0.270 287 K C -2.691 174.007 176.600 0.163 0.000 1.098 287 K CA -1.565 54.713 56.287 -0.015 0.000 0.943 287 K CB 0.076 32.566 32.500 -0.017 0.000 1.316 287 K HN -0.134 nan 8.250 nan 0.000 0.447 288 P HA -0.116 nan 4.420 nan 0.000 0.261 288 P C 0.011 177.362 177.300 0.085 0.000 1.165 288 P CA 0.867 64.008 63.100 0.068 0.000 0.759 288 P CB 0.172 31.841 31.700 -0.053 0.000 0.772 289 H N -1.190 118.044 119.070 0.273 0.000 3.641 289 H HA -0.163 4.391 4.556 -0.003 0.000 0.193 289 H C -0.055 175.473 175.328 0.333 0.000 1.013 289 H CA 0.740 56.965 56.048 0.294 0.000 1.212 289 H CB -1.845 28.015 29.762 0.164 0.000 1.089 289 H HN 0.507 nan 8.280 nan 0.000 0.339 290 N N 0.830 119.770 118.700 0.400 0.000 2.424 290 N HA 0.490 5.228 4.740 -0.003 0.000 0.271 290 N C -0.084 175.647 175.510 0.369 0.000 0.985 290 N CA -0.080 53.085 53.050 0.192 0.000 0.921 290 N CB 1.487 40.028 38.487 0.090 0.000 1.149 290 N HN 0.205 nan 8.380 nan 0.000 0.492 291 F N -1.672 118.378 119.950 0.167 0.000 2.719 291 F HA 0.612 5.138 4.527 -0.002 0.000 0.309 291 F C -0.534 175.331 175.800 0.108 0.000 1.138 291 F CA -1.135 56.975 58.000 0.183 0.000 0.943 291 F CB 1.071 40.181 39.000 0.182 0.000 1.304 291 F HN 0.206 nan 8.300 nan 0.000 0.445 292 T N -0.966 113.749 114.554 0.268 0.000 2.916 292 T HA 0.714 5.062 4.350 -0.003 0.000 0.292 292 T C -1.181 173.679 174.700 0.267 0.000 1.055 292 T CA -0.956 61.249 62.100 0.176 0.000 1.009 292 T CB 1.660 70.578 68.868 0.084 0.000 1.118 292 T HN 0.732 nan 8.240 nan 0.000 0.497 293 V N 3.203 123.247 119.914 0.217 0.000 2.405 293 V HA 0.247 4.366 4.120 -0.003 0.000 0.264 293 V C 1.588 177.777 176.094 0.158 0.000 1.048 293 V CA -0.182 62.241 62.300 0.205 0.000 0.966 293 V CB 0.510 32.440 31.823 0.178 0.000 1.015 293 V HN 1.051 nan 8.190 nan 0.000 0.477 294 K N 4.554 125.049 120.400 0.158 0.000 2.098 294 K HA 0.049 4.367 4.320 -0.003 0.000 0.203 294 K C 0.725 177.400 176.600 0.124 0.000 1.051 294 K CA 0.861 57.224 56.287 0.126 0.000 0.957 294 K CB 0.253 32.824 32.500 0.118 0.000 0.738 294 K HN 0.713 nan 8.250 nan 0.000 0.447 295 N N -1.297 117.493 118.700 0.151 0.000 2.504 295 N HA 0.240 4.978 4.740 -0.003 0.000 0.268 295 N C -2.241 173.412 175.510 0.238 0.000 1.184 295 N CA -0.758 52.385 53.050 0.155 0.000 0.875 295 N CB 1.209 39.754 38.487 0.097 0.000 1.630 295 N HN 0.004 nan 8.380 nan 0.000 0.486 296 F N 1.281 121.277 119.950 0.078 0.000 2.578 296 F HA 0.621 5.147 4.527 -0.002 0.000 0.311 296 F C -1.125 174.720 175.800 0.075 0.000 1.094 296 F CA -0.388 57.665 58.000 0.088 0.000 0.923 296 F CB 1.782 40.844 39.000 0.102 0.000 1.230 296 F HN 0.522 nan 8.300 nan 0.000 0.450 297 E N 5.200 124.812 120.200 -0.980 0.000 2.321 297 E HA 0.431 4.779 4.350 -0.003 0.000 0.278 297 E C -2.342 173.752 176.600 -0.843 0.000 0.902 297 E CA -0.922 55.108 56.400 -0.617 0.000 0.758 297 E CB 2.134 31.671 29.700 -0.271 0.000 1.213 297 E HN 0.662 nan 8.360 nan 0.000 0.426 298 L N 4.617 125.602 121.223 -0.398 0.000 2.301 298 L HA 0.427 4.766 4.340 -0.003 0.000 0.278 298 L C -0.877 175.922 176.870 -0.118 0.000 1.022 298 L CA -0.237 54.479 54.840 -0.208 0.000 0.854 298 L CB 0.736 42.846 42.059 0.084 0.000 1.226 298 L HN 0.434 nan 8.230 nan 0.000 0.429 299 K N 3.244 123.553 120.400 -0.151 0.000 2.248 299 K HA 0.360 4.678 4.320 -0.003 0.000 0.281 299 K C -0.479 176.068 176.600 -0.088 0.000 1.054 299 K CA -0.393 55.847 56.287 -0.078 0.000 0.903 299 K CB 0.694 33.168 32.500 -0.043 0.000 1.077 299 K HN 0.624 nan 8.250 nan 0.000 0.474 300 T N 5.075 119.579 114.554 -0.084 0.000 2.853 300 T HA 0.120 4.468 4.350 -0.003 0.000 0.298 300 T C 0.292 174.816 174.700 -0.292 0.000 0.978 300 T CA -0.260 61.694 62.100 -0.243 0.000 1.152 300 T CB 0.220 68.885 68.868 -0.338 0.000 0.914 300 T HN 0.344 nan 8.240 nan 0.000 0.539 301 I N 4.670 125.034 120.570 -0.343 0.000 2.281 301 I HA 0.218 4.386 4.170 -0.003 0.000 0.293 301 I C -0.389 175.569 176.117 -0.266 0.000 1.085 301 I CA -0.703 60.475 61.300 -0.204 0.000 1.257 301 I CB -0.504 37.331 38.000 -0.274 0.000 1.430 301 I HN 0.592 nan 8.210 nan 0.000 0.489 302 Y N 3.752 124.149 120.300 0.161 0.000 2.328 302 Y HA 0.416 4.964 4.550 -0.003 0.000 0.337 302 Y C 1.325 177.330 175.900 0.174 0.000 1.008 302 Y CA -0.533 57.618 58.100 0.084 0.000 1.129 302 Y CB 1.687 40.169 38.460 0.037 0.000 1.185 302 Y HN 0.660 nan 8.280 nan 0.000 0.476 303 A N 1.728 124.676 122.820 0.214 0.000 1.972 303 A HA -0.223 4.096 4.320 -0.003 0.000 0.219 303 A C 1.651 179.343 177.584 0.180 0.000 1.169 303 A CA 1.900 54.043 52.037 0.177 0.000 0.635 303 A CB -0.626 18.424 19.000 0.083 0.000 0.810 303 A HN 0.904 nan 8.150 nan 0.000 0.446 304 D N -0.311 120.170 120.400 0.135 0.000 2.371 304 D HA -0.085 4.554 4.640 -0.003 0.000 0.221 304 D C 1.126 177.445 176.300 0.032 0.000 0.986 304 D CA 1.057 55.096 54.000 0.065 0.000 0.899 304 D CB -0.362 40.449 40.800 0.018 0.000 0.902 304 D HN 0.631 nan 8.370 nan 0.000 0.530 305 E N -1.417 118.822 120.200 0.064 0.000 2.481 305 E HA 0.142 4.490 4.350 -0.003 0.000 0.198 305 E C -0.508 175.859 176.600 -0.388 0.000 1.027 305 E CA -0.214 56.097 56.400 -0.149 0.000 0.900 305 E CB 0.287 29.882 29.700 -0.175 0.000 0.993 305 E HN 0.302 nan 8.360 nan 0.000 0.482 306 W N 0.919 122.218 121.300 -0.001 0.000 2.864 306 W HA 0.381 5.039 4.660 -0.003 0.000 0.343 306 W C -0.350 176.161 176.519 -0.013 0.000 1.109 306 W CA -0.857 56.479 57.345 -0.015 0.000 1.192 306 W CB 1.250 30.697 29.460 -0.021 0.000 1.426 306 W HN -0.394 nan 8.180 nan 0.000 0.529 307 K N 3.684 124.233 120.400 0.247 0.000 2.234 307 K HA 0.302 4.620 4.320 -0.003 0.000 0.277 307 K C -2.255 174.438 176.600 0.155 0.000 1.038 307 K CA -1.587 54.787 56.287 0.146 0.000 0.888 307 K CB 0.945 33.495 32.500 0.084 0.000 1.091 307 K HN -0.006 nan 8.250 nan 0.000 0.467 308 P HA -0.027 nan 4.420 nan 0.000 0.271 308 P C -0.734 176.600 177.300 0.056 0.000 1.220 308 P CA -0.207 62.940 63.100 0.078 0.000 0.768 308 P CB 0.610 32.350 31.700 0.066 0.000 0.848 309 D N 2.514 122.937 120.400 0.038 0.000 2.472 309 D HA -0.079 4.559 4.640 -0.003 0.000 0.248 309 D C 1.364 177.685 176.300 0.034 0.000 1.174 309 D CA 0.208 54.224 54.000 0.026 0.000 0.883 309 D CB 0.656 41.459 40.800 0.005 0.000 1.149 309 D HN 0.170 nan 8.370 nan 0.000 0.488 310 Q N 2.455 122.273 119.800 0.030 0.000 2.167 310 Q HA -0.159 4.179 4.340 -0.003 0.000 0.202 310 Q C 1.699 177.720 176.000 0.035 0.000 0.970 310 Q CA 1.334 57.155 55.803 0.031 0.000 0.855 310 Q CB -0.044 28.708 28.738 0.023 0.000 0.911 310 Q HN 0.719 nan 8.270 nan 0.000 0.438 311 Q N -0.544 119.277 119.800 0.035 0.000 2.083 311 Q HA -0.061 4.277 4.340 -0.003 0.000 0.198 311 Q C 2.069 178.108 176.000 0.065 0.000 0.969 311 Q CA 1.604 57.434 55.803 0.044 0.000 0.838 311 Q CB -0.126 28.637 28.738 0.040 0.000 0.900 311 Q HN 0.281 nan 8.270 nan 0.000 0.436 312 T N 1.409 116.005 114.554 0.070 0.000 2.708 312 T HA -0.187 4.162 4.350 -0.003 0.000 0.266 312 T C 1.707 176.465 174.700 0.098 0.000 1.037 312 T CA 1.465 63.626 62.100 0.102 0.000 1.146 312 T CB -0.158 68.772 68.868 0.104 0.000 0.865 312 T HN 0.241 nan 8.240 nan 0.000 0.435 313 K N 0.901 121.344 120.400 0.072 0.000 2.032 313 K HA -0.195 4.123 4.320 -0.003 0.000 0.209 313 K C 2.510 179.145 176.600 0.058 0.000 1.048 313 K CA 1.464 57.787 56.287 0.060 0.000 0.927 313 K CB -0.188 32.340 32.500 0.047 0.000 0.712 313 K HN 0.358 nan 8.250 nan 0.000 0.441 314 Q N 0.431 120.262 119.800 0.052 0.000 2.077 314 Q HA -0.187 4.151 4.340 -0.003 0.000 0.206 314 Q C 1.953 177.986 176.000 0.055 0.000 0.989 314 Q CA 2.224 58.052 55.803 0.042 0.000 0.853 314 Q CB -0.037 28.720 28.738 0.032 0.000 0.907 314 Q HN 0.254 nan 8.270 nan 0.000 0.418 315 V N 0.979 120.947 119.914 0.090 0.000 2.343 315 V HA -0.283 3.835 4.120 -0.003 0.000 0.247 315 V C 2.342 178.566 176.094 0.216 0.000 1.051 315 V CA 1.762 64.147 62.300 0.142 0.000 1.036 315 V CB -0.523 31.416 31.823 0.193 0.000 0.654 315 V HN 0.387 nan 8.190 nan 0.000 0.451 316 I N 0.186 120.859 120.570 0.171 0.000 2.163 316 I HA -0.252 3.916 4.170 -0.003 0.000 0.243 316 I C 2.318 178.510 176.117 0.125 0.000 1.085 316 I CA 1.703 63.088 61.300 0.142 0.000 1.347 316 I CB -0.569 37.460 38.000 0.047 0.000 1.044 316 I HN 0.313 nan 8.210 nan 0.000 0.408 317 D N 1.021 121.467 120.400 0.077 0.000 2.123 317 D HA -0.145 4.493 4.640 -0.003 0.000 0.196 317 D C 2.201 178.526 176.300 0.041 0.000 0.992 317 D CA 1.622 55.652 54.000 0.051 0.000 0.833 317 D CB -0.637 40.181 40.800 0.030 0.000 0.954 317 D HN 0.416 nan 8.370 nan 0.000 0.455 318 G N -0.196 108.611 108.800 0.011 0.000 2.446 318 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.217 318 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.217 318 G C 1.530 176.361 174.900 -0.114 0.000 1.168 318 G CA 0.534 45.582 45.100 -0.088 0.000 0.771 318 G HN 0.299 nan 8.290 nan 0.000 0.551 319 W N 0.925 122.222 121.300 -0.006 0.000 2.358 319 W HA 0.012 4.671 4.660 -0.003 0.000 0.303 319 W C 2.641 179.163 176.519 0.004 0.000 1.208 319 W CA 0.935 58.275 57.345 -0.008 0.000 1.274 319 W CB -0.198 29.247 29.460 -0.026 0.000 1.138 319 W HN 0.235 nan 8.180 nan 0.000 0.515 320 N N -0.003 118.833 118.700 0.226 0.000 2.223 320 N HA -0.189 4.549 4.740 -0.003 0.000 0.185 320 N C 1.729 177.304 175.510 0.109 0.000 1.016 320 N CA 1.065 54.214 53.050 0.165 0.000 0.863 320 N CB -0.215 38.336 38.487 0.107 0.000 0.983 320 N HN 0.115 nan 8.380 nan 0.000 0.429 321 K N 1.529 121.965 120.400 0.061 0.000 2.103 321 K HA -0.118 4.200 4.320 -0.003 0.000 0.204 321 K C 1.962 178.569 176.600 0.011 0.000 1.052 321 K CA 0.973 57.272 56.287 0.019 0.000 0.945 321 K CB 0.098 32.591 32.500 -0.012 0.000 0.722 321 K HN -0.044 nan 8.250 nan 0.000 0.443 322 K N 0.671 121.076 120.400 0.009 0.000 2.097 322 K HA -0.089 4.229 4.320 -0.003 0.000 0.206 322 K C 1.711 178.344 176.600 0.054 0.000 1.049 322 K CA 1.227 57.519 56.287 0.008 0.000 0.933 322 K CB 0.057 32.543 32.500 -0.024 0.000 0.717 322 K HN 0.128 nan 8.250 nan 0.000 0.442 323 L N -0.045 121.238 121.223 0.100 0.000 2.529 323 L HA 0.025 4.363 4.340 -0.003 0.000 0.223 323 L C 1.479 178.337 176.870 -0.020 0.000 1.113 323 L CA 0.232 55.112 54.840 0.067 0.000 0.861 323 L CB -0.091 42.056 42.059 0.146 0.000 1.012 323 L HN 0.188 nan 8.230 nan 0.000 0.461 324 D N 0.911 121.311 120.400 0.000 0.000 2.117 324 D HA -0.262 4.376 4.640 -0.003 0.000 0.197 324 D C 2.075 178.340 176.300 -0.059 0.000 0.987 324 D CA 1.519 55.500 54.000 -0.031 0.000 0.829 324 D CB 0.263 41.062 40.800 -0.001 0.000 0.961 324 D HN 0.478 nan 8.370 nan 0.000 0.460 325 E N -0.368 119.808 120.200 -0.039 0.000 2.153 325 E HA -0.142 4.207 4.350 -0.003 0.000 0.194 325 E C 1.848 178.415 176.600 -0.055 0.000 0.988 325 E CA 0.947 57.324 56.400 -0.039 0.000 0.811 325 E CB -0.184 29.502 29.700 -0.023 0.000 0.746 325 E HN 0.129 nan 8.360 nan 0.000 0.466 326 V N 1.327 121.200 119.914 -0.069 0.000 2.323 326 V HA -0.189 3.929 4.120 -0.003 0.000 0.244 326 V C 2.526 178.530 176.094 -0.150 0.000 1.041 326 V CA 1.555 63.804 62.300 -0.085 0.000 1.025 326 V CB 0.260 32.037 31.823 -0.075 0.000 0.656 326 V HN 0.530 nan 8.190 nan 0.000 0.451 327 V N -0.202 119.565 119.914 -0.244 0.000 2.951 327 V HA -0.152 3.966 4.120 -0.003 0.000 0.255 327 V C 2.162 178.114 176.094 -0.237 0.000 1.088 327 V CA 1.543 63.620 62.300 -0.371 0.000 1.109 327 V CB -0.865 30.460 31.823 -0.829 0.000 0.724 327 V HN 0.743 nan 8.190 nan 0.000 0.471 328 Q N 0.830 120.540 119.800 -0.150 0.000 2.297 328 Q HA -0.087 4.252 4.340 -0.003 0.000 0.204 328 Q C 1.513 177.471 176.000 -0.069 0.000 0.962 328 Q CA 0.528 56.276 55.803 -0.092 0.000 0.879 328 Q CB -0.371 28.332 28.738 -0.059 0.000 0.947 328 Q HN 0.757 nan 8.270 nan 0.000 0.462 329 Q N 2.193 121.953 119.800 -0.067 0.000 2.320 329 Q HA -0.021 4.317 4.340 -0.003 0.000 0.311 329 Q C -0.896 175.079 176.000 -0.041 0.000 1.083 329 Q CA 0.330 56.108 55.803 -0.043 0.000 1.001 329 Q CB 0.548 29.267 28.738 -0.032 0.000 1.074 329 Q HN 0.167 nan 8.270 nan 0.000 0.379 330 T N 3.987 118.521 114.554 -0.033 0.000 2.851 330 T HA 0.185 4.533 4.350 -0.003 0.000 0.298 330 T C 0.973 175.652 174.700 -0.034 0.000 0.977 330 T CA -0.086 61.990 62.100 -0.041 0.000 1.126 330 T CB 1.055 69.900 68.868 -0.038 0.000 0.916 330 T HN 0.620 nan 8.240 nan 0.000 0.529 331 V N -0.092 119.787 119.914 -0.057 0.000 3.572 331 V HA 0.801 4.919 4.120 -0.003 0.000 0.260 331 V C 0.451 176.464 176.094 -0.136 0.000 1.324 331 V CA 0.502 62.782 62.300 -0.033 0.000 1.068 331 V CB -0.532 31.310 31.823 0.033 0.000 0.837 331 V HN 1.000 nan 8.190 nan 0.000 0.450 332 A N 0.575 123.233 122.820 -0.270 0.000 2.483 332 A HA 0.799 5.117 4.320 -0.003 0.000 0.306 332 A C -1.429 175.974 177.584 -0.301 0.000 1.137 332 A CA -0.105 51.644 52.037 -0.481 0.000 0.626 332 A CB 1.165 19.297 19.000 -1.447 0.000 1.352 332 A HN 0.802 nan 8.150 nan 0.000 0.508 333 Q N -0.414 119.220 119.800 -0.276 0.000 2.482 333 Q HA 0.758 5.096 4.340 -0.003 0.000 0.286 333 Q C -1.354 174.599 176.000 -0.078 0.000 1.007 333 Q CA -0.408 55.314 55.803 -0.136 0.000 0.801 333 Q CB 1.824 30.522 28.738 -0.067 0.000 1.455 333 Q HN 1.304 nan 8.270 nan 0.000 0.398 334 S N 0.603 116.287 115.700 -0.027 0.000 2.541 334 S HA 0.563 5.031 4.470 -0.003 0.000 0.280 334 S C -2.190 172.426 174.600 0.027 0.000 1.112 334 S CA -1.495 56.720 58.200 0.025 0.000 0.925 334 S CB 1.690 64.916 63.200 0.043 0.000 1.067 334 S HN 0.664 nan 8.310 nan 0.000 0.479 335 P HA 0.066 nan 4.420 nan 0.000 0.225 335 P C 0.435 177.756 177.300 0.035 0.000 1.156 335 P CA 0.752 63.873 63.100 0.035 0.000 0.787 335 P CB -0.146 31.579 31.700 0.042 0.000 0.802 336 V N -4.097 115.843 119.914 0.043 0.000 3.160 336 V HA 0.483 4.602 4.120 -0.003 0.000 0.310 336 V C -0.308 175.813 176.094 0.045 0.000 1.181 336 V CA -1.721 60.605 62.300 0.042 0.000 1.047 336 V CB 1.836 33.687 31.823 0.046 0.000 1.068 336 V HN -0.104 nan 8.190 nan 0.000 0.441 337 E N 1.026 121.251 120.200 0.043 0.000 2.376 337 E HA 0.291 4.640 4.350 -0.003 0.000 0.266 337 E C -1.073 175.560 176.600 0.056 0.000 1.009 337 E CA -0.361 56.065 56.400 0.045 0.000 0.902 337 E CB 0.698 30.423 29.700 0.042 0.000 0.972 337 E HN 0.643 nan 8.360 nan 0.000 0.439 338 L N 5.324 126.583 121.223 0.060 0.000 2.276 338 L HA 0.352 4.691 4.340 -0.003 0.000 0.286 338 L C 0.403 177.311 176.870 0.063 0.000 1.061 338 L CA -0.544 54.340 54.840 0.074 0.000 0.807 338 L CB 0.882 43.000 42.059 0.097 0.000 1.177 338 L HN 0.426 nan 8.230 nan 0.000 0.429 339 K N 4.000 124.443 120.400 0.071 0.000 2.258 339 K HA 0.659 4.977 4.320 -0.003 0.000 0.236 339 K C -0.693 175.951 176.600 0.074 0.000 1.008 339 K CA -0.871 55.458 56.287 0.071 0.000 0.869 339 K CB 2.615 35.161 32.500 0.078 0.000 1.171 339 K HN 0.596 nan 8.250 nan 0.000 0.447 340 R N -0.777 119.770 120.500 0.078 0.000 2.888 340 R HA 0.870 5.208 4.340 -0.003 0.000 0.266 340 R C -1.243 175.120 176.300 0.106 0.000 1.020 340 R CA -1.037 55.115 56.100 0.087 0.000 0.963 340 R CB 1.917 32.257 30.300 0.067 0.000 1.197 340 R HN 0.576 nan 8.270 nan 0.000 0.481 341 A N 0.522 123.418 122.820 0.127 0.000 2.594 341 A HA 0.441 4.759 4.320 -0.003 0.000 0.295 341 A C -1.640 176.068 177.584 0.206 0.000 1.071 341 A CA -0.734 51.390 52.037 0.145 0.000 0.685 341 A CB 1.283 20.353 19.000 0.116 0.000 1.285 341 A HN 0.815 nan 8.150 nan 0.000 0.405 342 Y N 0.993 121.321 120.300 0.047 0.000 2.558 342 Y HA 0.322 4.870 4.550 -0.003 0.000 0.273 342 Y C 1.884 177.821 175.900 0.062 0.000 1.100 342 Y CA 1.565 59.692 58.100 0.045 0.000 1.276 342 Y CB 0.695 39.168 38.460 0.023 0.000 1.196 342 Y HN 0.733 nan 8.280 nan 0.000 0.527 343 G N -0.124 108.771 108.800 0.159 0.000 3.126 343 G HA2 0.219 4.177 3.960 -0.003 0.000 0.224 343 G HA3 0.219 4.177 3.960 -0.003 0.000 0.224 343 G C -0.199 174.820 174.900 0.198 0.000 1.142 343 G CA 0.195 45.383 45.100 0.146 0.000 0.759 343 G HN 0.436 nan 8.290 nan 0.000 0.550 344 E N -1.362 118.923 120.200 0.141 0.000 2.439 344 E HA 0.438 4.786 4.350 -0.003 0.000 0.279 344 E C -1.188 175.472 176.600 0.099 0.000 1.077 344 E CA -0.839 55.645 56.400 0.140 0.000 0.849 344 E CB 0.127 29.895 29.700 0.115 0.000 1.408 344 E HN -0.109 nan 8.360 nan 0.000 0.457 345 S N -0.341 115.412 115.700 0.087 0.000 2.573 345 S HA 0.570 5.038 4.470 -0.003 0.000 0.277 345 S C -0.341 174.305 174.600 0.076 0.000 1.346 345 S CA 0.306 58.550 58.200 0.073 0.000 1.034 345 S CB 0.824 64.062 63.200 0.062 0.000 0.879 345 S HN 0.651 nan 8.310 nan 0.000 0.528 346 A N 1.163 124.029 122.820 0.078 0.000 2.593 346 A HA 0.677 4.995 4.320 -0.003 0.000 0.290 346 A C 1.047 178.680 177.584 0.081 0.000 1.126 346 A CA -0.113 51.972 52.037 0.079 0.000 0.695 346 A CB 0.381 19.433 19.000 0.087 0.000 1.290 346 A HN 0.827 nan 8.150 nan 0.000 0.414 347 S N -0.157 115.593 115.700 0.082 0.000 2.383 347 S HA -0.158 4.310 4.470 -0.003 0.000 0.229 347 S C 1.645 176.309 174.600 0.108 0.000 1.030 347 S CA 1.912 60.164 58.200 0.088 0.000 1.002 347 S CB -0.749 62.506 63.200 0.091 0.000 0.829 347 S HN 0.583 nan 8.310 nan 0.000 0.467 348 L N 1.284 122.582 121.223 0.125 0.000 2.093 348 L HA 0.083 4.421 4.340 -0.003 0.000 0.208 348 L C 3.015 180.018 176.870 0.221 0.000 1.085 348 L CA 1.096 56.052 54.840 0.193 0.000 0.755 348 L CB -1.055 41.087 42.059 0.139 0.000 0.904 348 L HN 0.536 nan 8.230 nan 0.000 0.435 349 G N -0.382 108.510 108.800 0.154 0.000 2.408 349 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.217 349 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.217 349 G C 1.375 176.316 174.900 0.068 0.000 1.150 349 G CA 0.481 45.658 45.100 0.128 0.000 0.776 349 G HN 0.288 nan 8.290 nan 0.000 0.542 350 N N 0.369 119.102 118.700 0.055 0.000 2.084 350 N HA -0.091 4.647 4.740 -0.003 0.000 0.190 350 N C 2.069 177.556 175.510 -0.038 0.000 1.030 350 N CA 1.031 54.092 53.050 0.017 0.000 0.849 350 N CB -0.547 37.959 38.487 0.031 0.000 1.012 350 N HN 0.308 nan 8.380 nan 0.000 0.423 351 L N 1.010 122.211 121.223 -0.037 0.000 2.017 351 L HA -0.038 4.300 4.340 -0.003 0.000 0.208 351 L C 2.079 178.786 176.870 -0.272 0.000 1.073 351 L CA 1.780 56.512 54.840 -0.180 0.000 0.745 351 L CB -0.924 41.098 42.059 -0.063 0.000 0.894 351 L HN 0.136 nan 8.230 nan 0.000 0.432 352 A N -0.280 122.457 122.820 -0.138 0.000 1.883 352 A HA -0.159 4.159 4.320 -0.003 0.000 0.217 352 A C 2.465 179.925 177.584 -0.207 0.000 1.186 352 A CA 2.151 54.023 52.037 -0.274 0.000 0.624 352 A CB -1.320 17.593 19.000 -0.144 0.000 0.822 352 A HN 0.627 nan 8.150 nan 0.000 0.444 353 A N -0.195 122.557 122.820 -0.113 0.000 1.902 353 A HA -0.171 4.147 4.320 -0.003 0.000 0.217 353 A C 1.792 179.319 177.584 -0.096 0.000 1.181 353 A CA 1.877 53.867 52.037 -0.078 0.000 0.623 353 A CB -0.635 18.344 19.000 -0.034 0.000 0.818 353 A HN 0.452 nan 8.150 nan 0.000 0.443 354 D N 0.134 120.452 120.400 -0.137 0.000 2.149 354 D HA -0.086 4.552 4.640 -0.003 0.000 0.198 354 D C 2.197 178.396 176.300 -0.168 0.000 0.990 354 D CA 1.548 55.467 54.000 -0.135 0.000 0.839 354 D CB -0.388 40.307 40.800 -0.176 0.000 0.948 354 D HN 0.431 nan 8.370 nan 0.000 0.460 355 A N 0.421 123.034 122.820 -0.345 0.000 1.898 355 A HA -0.093 4.225 4.320 -0.003 0.000 0.216 355 A C 2.396 179.943 177.584 -0.062 0.000 1.181 355 A CA 0.802 52.691 52.037 -0.246 0.000 0.620 355 A CB -0.683 18.088 19.000 -0.381 0.000 0.819 355 A HN 0.203 nan 8.150 nan 0.000 0.442 356 L N -1.088 120.086 121.223 -0.081 0.000 2.056 356 L HA -0.150 4.188 4.340 -0.003 0.000 0.207 356 L C 2.536 179.417 176.870 0.019 0.000 1.078 356 L CA 0.969 55.801 54.840 -0.013 0.000 0.749 356 L CB -0.522 41.519 42.059 -0.030 0.000 0.901 356 L HN 0.442 nan 8.230 nan 0.000 0.433 357 L N 0.411 121.639 121.223 0.008 0.000 1.989 357 L HA -0.210 4.128 4.340 -0.003 0.000 0.211 357 L C 2.674 179.569 176.870 0.042 0.000 1.071 357 L CA 2.201 57.058 54.840 0.029 0.000 0.749 357 L CB -0.873 41.203 42.059 0.027 0.000 0.890 357 L HN 0.171 nan 8.230 nan 0.000 0.431 358 A N -0.616 122.242 122.820 0.063 0.000 1.908 358 A HA -0.163 4.155 4.320 -0.003 0.000 0.218 358 A C 2.425 180.042 177.584 0.054 0.000 1.181 358 A CA 2.139 54.222 52.037 0.077 0.000 0.627 358 A CB -1.253 17.840 19.000 0.154 0.000 0.818 358 A HN 0.611 nan 8.150 nan 0.000 0.445 359 A N -0.486 122.376 122.820 0.071 0.000 1.969 359 A HA 0.233 4.551 4.320 -0.003 0.000 0.218 359 A C 2.420 180.000 177.584 -0.007 0.000 1.169 359 A CA 1.830 53.900 52.037 0.056 0.000 0.635 359 A CB -0.792 18.318 19.000 0.184 0.000 0.810 359 A HN 1.023 nan 8.150 nan 0.000 0.445 360 A N -1.232 121.596 122.820 0.014 0.000 1.929 360 A HA 0.424 4.742 4.320 -0.003 0.000 0.216 360 A C 1.547 179.125 177.584 -0.010 0.000 1.176 360 A CA 1.620 53.658 52.037 0.001 0.000 0.628 360 A CB -0.923 18.093 19.000 0.026 0.000 0.816 360 A HN 2.147 nan 8.150 nan 0.000 0.444 361 G N -1.031 107.767 108.800 -0.003 0.000 2.570 361 G HA2 -0.063 3.896 3.960 -0.003 0.000 0.686 361 G HA3 -0.063 3.896 3.960 -0.003 0.000 0.686 361 G C 0.221 175.116 174.900 -0.008 0.000 1.257 361 G CA 0.023 45.115 45.100 -0.013 0.000 0.846 361 G HN 0.790 nan 8.290 nan 0.000 0.627 362 K N -0.404 119.987 120.400 -0.016 0.000 2.515 362 K HA 0.002 4.320 4.320 -0.003 0.000 0.196 362 K C 1.222 177.805 176.600 -0.028 0.000 1.038 362 K CA 1.250 57.528 56.287 -0.015 0.000 0.967 362 K CB 0.015 32.505 32.500 -0.017 0.000 0.780 362 K HN 0.270 nan 8.250 nan 0.000 0.483 363 N N 1.094 119.766 118.700 -0.046 0.000 2.467 363 N HA -0.014 4.724 4.740 -0.003 0.000 0.184 363 N C -0.275 175.192 175.510 -0.071 0.000 1.106 363 N CA 0.545 53.537 53.050 -0.097 0.000 0.892 363 N CB 0.308 38.711 38.487 -0.140 0.000 0.969 363 N HN 0.177 nan 8.380 nan 0.000 0.454 364 T N 0.553 115.110 114.554 0.006 0.000 2.845 364 T HA 0.224 4.573 4.350 -0.003 0.000 0.288 364 T C 1.220 175.965 174.700 0.076 0.000 0.980 364 T CA -0.297 61.847 62.100 0.073 0.000 1.071 364 T CB 2.044 70.953 68.868 0.069 0.000 0.941 364 T HN 0.074 nan 8.240 nan 0.000 0.487 365 Q N 0.859 120.733 119.800 0.123 0.000 2.396 365 Q HA 0.330 4.668 4.340 -0.003 0.000 0.220 365 Q C 0.083 176.136 176.000 0.089 0.000 0.900 365 Q CA 0.271 56.144 55.803 0.117 0.000 0.925 365 Q CB 0.255 29.107 28.738 0.190 0.000 1.065 365 Q HN 0.636 nan 8.270 nan 0.000 0.535 366 L N -4.732 116.541 121.223 0.084 0.000 2.710 366 L HA 0.905 5.243 4.340 -0.003 0.000 0.260 366 L C -1.918 174.983 176.870 0.052 0.000 0.993 366 L CA -1.181 53.689 54.840 0.051 0.000 0.877 366 L CB 1.606 43.679 42.059 0.024 0.000 1.461 366 L HN -0.230 nan 8.230 nan 0.000 0.413 367 A N 1.855 124.695 122.820 0.033 0.000 2.435 367 A HA 0.962 5.280 4.320 -0.003 0.000 0.304 367 A C -1.372 176.225 177.584 0.023 0.000 1.064 367 A CA -0.606 51.449 52.037 0.031 0.000 0.727 367 A CB 1.647 20.653 19.000 0.011 0.000 1.284 367 A HN 0.776 nan 8.150 nan 0.000 0.415 368 L N 0.757 122.000 121.223 0.033 0.000 2.401 368 L HA 0.827 5.165 4.340 -0.003 0.000 0.266 368 L C -0.044 176.806 176.870 -0.032 0.000 0.991 368 L CA -0.465 54.391 54.840 0.027 0.000 0.818 368 L CB 2.519 44.659 42.059 0.135 0.000 1.321 368 L HN 0.783 nan 8.230 nan 0.000 0.413 369 T N 0.603 115.126 114.554 -0.052 0.000 2.843 369 T HA 0.390 4.738 4.350 -0.003 0.000 0.302 369 T C -1.600 173.055 174.700 -0.075 0.000 1.232 369 T CA -0.803 61.254 62.100 -0.071 0.000 1.009 369 T CB 1.557 70.408 68.868 -0.029 0.000 1.254 369 T HN 0.725 nan 8.240 nan 0.000 0.504 370 N N 1.916 120.582 118.700 -0.058 0.000 2.479 370 N HA 0.240 4.979 4.740 -0.003 0.000 0.285 370 N C 0.732 176.263 175.510 0.035 0.000 1.075 370 N CA -0.443 52.583 53.050 -0.041 0.000 0.967 370 N CB 1.516 40.021 38.487 0.029 0.000 1.137 370 N HN 0.424 nan 8.380 nan 0.000 0.472 371 S N 1.528 117.252 115.700 0.040 0.000 2.399 371 S HA -0.067 4.402 4.470 -0.003 0.000 0.231 371 S C 1.845 176.568 174.600 0.205 0.000 1.022 371 S CA 1.197 59.463 58.200 0.109 0.000 0.983 371 S CB -0.528 62.700 63.200 0.046 0.000 0.803 371 S HN 0.859 nan 8.310 nan 0.000 0.480 372 G N 0.845 109.778 108.800 0.222 0.000 2.535 372 G HA2 0.019 3.977 3.960 -0.003 0.000 0.218 372 G HA3 0.019 3.977 3.960 -0.003 0.000 0.218 372 G C 1.092 176.043 174.900 0.086 0.000 1.122 372 G CA 0.707 45.934 45.100 0.211 0.000 0.769 372 G HN 0.562 nan 8.290 nan 0.000 0.549 373 G N -0.129 108.704 108.800 0.056 0.000 3.141 373 G HA2 0.345 4.303 3.960 -0.003 0.000 0.218 373 G HA3 0.345 4.303 3.960 -0.003 0.000 0.218 373 G C 0.300 175.379 174.900 0.298 0.000 1.170 373 G CA -0.344 44.824 45.100 0.113 0.000 0.769 373 G HN 0.379 nan 8.290 nan 0.000 0.546 374 I N 0.873 121.538 120.570 0.159 0.000 2.382 374 I HA 0.388 4.556 4.170 -0.003 0.000 0.285 374 I C 0.327 176.410 176.117 -0.057 0.000 1.007 374 I CA -0.813 60.486 61.300 -0.003 0.000 1.142 374 I CB 1.889 39.911 38.000 0.037 0.000 1.289 374 I HN -0.099 nan 8.210 nan 0.000 0.453 375 R N 3.007 123.413 120.500 -0.157 0.000 2.437 375 R HA 0.355 4.693 4.340 -0.003 0.000 0.257 375 R C -0.064 176.164 176.300 -0.120 0.000 0.927 375 R CA -0.133 55.891 56.100 -0.128 0.000 1.078 375 R CB 0.117 30.299 30.300 -0.197 0.000 1.161 375 R HN 0.563 nan 8.270 nan 0.000 0.529 376 N N 0.581 119.191 118.700 -0.150 0.000 2.961 376 N HA 0.102 4.840 4.740 -0.003 0.000 0.245 376 N C -1.323 174.136 175.510 -0.085 0.000 1.404 376 N CA -0.334 52.662 53.050 -0.090 0.000 0.880 376 N CB 1.806 40.224 38.487 -0.115 0.000 1.461 376 N HN -0.222 nan 8.380 nan 0.000 0.510 377 E N 0.502 120.689 120.200 -0.021 0.000 2.392 377 E HA 0.395 4.744 4.350 -0.003 0.000 0.256 377 E C -0.206 176.380 176.600 -0.023 0.000 1.145 377 E CA 0.101 56.497 56.400 -0.007 0.000 0.929 377 E CB 0.901 30.620 29.700 0.031 0.000 0.998 377 E HN 0.338 nan 8.360 nan 0.000 0.442 378 I N 3.244 123.813 120.570 -0.002 0.000 2.355 378 I HA 0.268 4.436 4.170 -0.003 0.000 0.288 378 I C -2.186 173.945 176.117 0.022 0.000 0.999 378 I CA -2.428 58.877 61.300 0.010 0.000 1.163 378 I CB 1.590 39.611 38.000 0.035 0.000 1.316 378 I HN 0.208 nan 8.210 nan 0.000 0.454 379 P HA 0.040 nan 4.420 nan 0.000 0.270 379 P C -0.336 176.974 177.300 0.017 0.000 1.223 379 P CA -0.200 62.911 63.100 0.019 0.000 0.785 379 P CB 0.571 32.280 31.700 0.014 0.000 0.923 380 A N 1.602 124.433 122.820 0.019 0.000 2.466 380 A HA 0.506 4.824 4.320 -0.003 0.000 0.238 380 A C 0.959 178.546 177.584 0.006 0.000 1.074 380 A CA 1.098 53.145 52.037 0.017 0.000 0.774 380 A CB -1.176 17.836 19.000 0.020 0.000 1.015 380 A HN 0.829 nan 8.150 nan 0.000 0.498 381 G N -0.671 108.129 108.800 -0.000 0.000 2.428 381 G HA2 0.442 4.400 3.960 -0.003 0.000 0.202 381 G HA3 0.442 4.400 3.960 -0.003 0.000 0.202 381 G C 0.207 175.090 174.900 -0.028 0.000 1.247 381 G CA -0.139 44.955 45.100 -0.010 0.000 1.020 381 G HN 2.305 nan 8.290 nan 0.000 0.529 382 A N -0.199 122.602 122.820 -0.031 0.000 2.492 382 A HA 0.576 4.894 4.320 -0.003 0.000 0.254 382 A C 0.534 178.082 177.584 -0.060 0.000 1.091 382 A CA 0.362 52.369 52.037 -0.050 0.000 0.768 382 A CB -0.284 18.693 19.000 -0.039 0.000 1.028 382 A HN 1.045 nan 8.150 nan 0.000 0.498 383 I N 2.975 123.485 120.570 -0.100 0.000 2.331 383 I HA 0.308 4.477 4.170 -0.003 0.000 0.292 383 I C 1.059 177.123 176.117 -0.089 0.000 0.998 383 I CA -0.136 61.103 61.300 -0.102 0.000 1.267 383 I CB 1.705 39.600 38.000 -0.176 0.000 1.386 383 I HN 0.844 nan 8.210 nan 0.000 0.476 387 G N 1.257 110.045 108.800 -0.021 0.000 2.418 387 G HA2 -0.029 3.929 3.960 -0.003 0.000 0.217 387 G HA3 -0.029 3.929 3.960 -0.003 0.000 0.217 387 G C 1.749 176.650 174.900 0.001 0.000 1.158 387 G CA 2.088 47.190 45.100 0.005 0.000 0.771 387 G HN 0.553 nan 8.290 nan 0.000 0.545 388 V N 1.141 121.071 119.914 0.027 0.000 2.358 388 V HA -0.113 4.006 4.120 -0.003 0.000 0.246 388 V C 2.772 178.921 176.094 0.091 0.000 1.047 388 V CA 1.400 63.788 62.300 0.146 0.000 1.035 388 V CB -0.370 31.579 31.823 0.211 0.000 0.658 388 V HN 0.386 nan 8.190 nan 0.000 0.452 389 I N -0.000 120.496 120.570 -0.123 0.000 2.226 389 I HA -0.201 3.967 4.170 -0.003 0.000 0.245 389 I C 2.563 178.585 176.117 -0.158 0.000 1.100 389 I CA 1.464 62.595 61.300 -0.281 0.000 1.374 389 I CB -0.419 37.286 38.000 -0.490 0.000 1.057 389 I HN 0.238 nan 8.210 nan 0.000 0.413 390 S N 0.065 115.700 115.700 -0.109 0.000 2.399 390 S HA -0.159 4.309 4.470 -0.003 0.000 0.231 390 S C 2.029 176.482 174.600 -0.245 0.000 1.022 390 S CA 1.857 59.951 58.200 -0.176 0.000 0.983 390 S CB -0.262 62.855 63.200 -0.137 0.000 0.803 390 S HN 0.472 nan 8.310 nan 0.000 0.480 391 T N 0.687 115.085 114.554 -0.261 0.000 2.896 391 T HA 0.126 4.474 4.350 -0.003 0.000 0.263 391 T C 0.057 174.375 174.700 -0.638 0.000 1.050 391 T CA 0.766 62.564 62.100 -0.503 0.000 1.140 391 T CB -0.122 68.351 68.868 -0.659 0.000 0.877 391 T HN 0.297 nan 8.240 nan 0.000 0.457 392 F N 1.577 121.516 119.950 -0.018 0.000 2.531 392 F HA 0.348 4.874 4.527 -0.003 0.000 0.333 392 F C -1.996 173.808 175.800 0.007 0.000 1.292 392 F CA -2.571 55.460 58.000 0.052 0.000 1.184 392 F CB 1.450 40.525 39.000 0.125 0.000 1.426 392 F HN -0.040 nan 8.300 nan 0.000 0.559 393 P HA 0.004 nan 4.420 nan 0.000 0.245 393 P C -0.032 177.121 177.300 -0.246 0.000 1.206 393 P CA 0.549 63.479 63.100 -0.284 0.000 0.781 393 P CB 0.153 31.516 31.700 -0.562 0.000 0.994 394 F N 2.599 122.563 119.950 0.024 0.000 2.379 394 F HA 0.319 4.844 4.527 -0.003 0.000 0.332 394 F C -1.354 174.282 175.800 -0.275 0.000 1.096 394 F CA -2.866 55.070 58.000 -0.106 0.000 1.105 394 F CB 0.219 39.153 39.000 -0.109 0.000 1.189 394 F HN -0.200 nan 8.300 nan 0.000 0.515 395 P HA 0.041 nan 4.420 nan 0.000 0.225 395 P C -1.213 175.825 177.300 -0.437 0.000 1.768 395 P CA 0.026 62.477 63.100 -1.083 0.000 0.943 395 P CB -0.493 30.825 31.700 -0.637 0.000 1.936 396 N N 1.178 119.806 118.700 -0.119 0.000 2.426 396 N HA 0.162 4.901 4.740 -0.003 0.000 0.257 396 N C -0.211 175.434 175.510 0.225 0.000 1.002 396 N CA -0.543 52.554 53.050 0.079 0.000 0.942 396 N CB 1.089 39.619 38.487 0.071 0.000 1.112 396 N HN 0.190 nan 8.380 nan 0.000 0.499 397 E N 1.401 121.759 120.200 0.264 0.000 2.313 397 E HA 0.142 4.490 4.350 -0.003 0.000 0.272 397 E C -0.373 176.323 176.600 0.161 0.000 1.038 397 E CA -0.826 55.742 56.400 0.280 0.000 0.863 397 E CB 1.343 31.187 29.700 0.240 0.000 1.060 397 E HN 0.314 nan 8.360 nan 0.000 0.402 398 L N 3.085 124.416 121.223 0.181 0.000 2.540 398 L HA 0.050 4.389 4.340 -0.003 0.000 0.276 398 L C -1.073 175.841 176.870 0.072 0.000 1.212 398 L CA 0.443 55.363 54.840 0.134 0.000 0.893 398 L CB 0.488 42.670 42.059 0.205 0.000 1.138 398 L HN 0.245 nan 8.230 nan 0.000 0.491 399 V N 4.535 124.471 119.914 0.037 0.000 2.577 399 V HA 0.590 4.709 4.120 -0.003 0.000 0.303 399 V C 0.151 176.261 176.094 0.026 0.000 1.042 399 V CA -0.143 62.169 62.300 0.021 0.000 0.872 399 V CB 1.898 33.718 31.823 -0.006 0.000 0.998 399 V HN 0.983 nan 8.190 nan 0.000 0.423 403 L N 1.487 122.696 121.223 -0.022 0.000 2.388 403 L HA 0.556 4.895 4.340 -0.003 0.000 0.264 403 L C 0.343 177.247 176.870 0.057 0.000 0.998 403 L CA -0.994 53.847 54.840 0.003 0.000 0.817 403 L CB 2.301 44.352 42.059 -0.014 0.000 1.338 403 L HN 0.697 nan 8.230 nan 0.000 0.414 404 T N -1.694 112.884 114.554 0.041 0.000 2.868 404 T HA 0.176 4.524 4.350 -0.003 0.000 0.292 404 T C 1.337 176.137 174.700 0.167 0.000 1.028 404 T CA 0.020 62.175 62.100 0.092 0.000 1.059 404 T CB 1.467 70.354 68.868 0.033 0.000 0.991 404 T HN 0.736 nan 8.240 nan 0.000 0.531 405 G N 0.367 109.344 108.800 0.294 0.000 2.469 405 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.220 405 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.220 405 G C 1.396 176.323 174.900 0.045 0.000 1.136 405 G CA 0.989 46.207 45.100 0.196 0.000 0.759 405 G HN 0.851 nan 8.290 nan 0.000 0.562 406 K N 0.009 120.434 120.400 0.042 0.000 2.057 406 K HA -0.103 4.216 4.320 -0.003 0.000 0.207 406 K C 2.658 179.243 176.600 -0.025 0.000 1.049 406 K CA 1.391 57.681 56.287 0.005 0.000 0.931 406 K CB -0.166 32.338 32.500 0.005 0.000 0.714 406 K HN 0.396 nan 8.250 nan 0.000 0.440 407 Q N 0.443 120.223 119.800 -0.032 0.000 2.084 407 Q HA -0.129 4.209 4.340 -0.003 0.000 0.202 407 Q C 2.214 178.141 176.000 -0.122 0.000 0.978 407 Q CA 1.379 57.136 55.803 -0.076 0.000 0.844 407 Q CB -0.063 28.628 28.738 -0.079 0.000 0.898 407 Q HN 0.322 nan 8.270 nan 0.000 0.426 408 L N 0.151 121.307 121.223 -0.112 0.000 2.046 408 L HA -0.199 4.139 4.340 -0.003 0.000 0.208 408 L C 2.658 179.461 176.870 -0.112 0.000 1.077 408 L CA 1.226 55.975 54.840 -0.152 0.000 0.747 408 L CB -0.386 41.565 42.059 -0.181 0.000 0.896 408 L HN 0.192 nan 8.230 nan 0.000 0.432 409 R N -0.385 120.070 120.500 -0.076 0.000 2.096 409 R HA -0.181 4.158 4.340 -0.003 0.000 0.235 409 R C 2.600 178.879 176.300 -0.035 0.000 1.127 409 R CA 1.555 57.627 56.100 -0.048 0.000 0.968 409 R CB -0.162 30.121 30.300 -0.029 0.000 0.861 409 R HN 0.244 nan 8.270 nan 0.000 0.440 410 S N 0.152 115.825 115.700 -0.045 0.000 2.368 410 S HA -0.062 4.407 4.470 -0.003 0.000 0.225 410 S C 1.090 175.686 174.600 -0.006 0.000 1.030 410 S CA 0.548 58.728 58.200 -0.035 0.000 0.999 410 S CB -0.165 63.003 63.200 -0.054 0.000 0.844 410 S HN 0.210 nan 8.310 nan 0.000 0.459 414 H N 1.179 120.182 119.070 -0.112 0.000 2.353 414 H HA -0.003 4.551 4.556 -0.003 0.000 0.300 414 H C 1.962 177.136 175.328 -0.255 0.000 1.090 414 H CA 2.746 58.647 56.048 -0.245 0.000 1.327 414 H CB -0.307 29.191 29.762 -0.439 0.000 1.383 414 H HN 0.241 nan 8.280 nan 0.000 0.508 415 G N -0.221 108.544 108.800 -0.059 0.000 2.440 415 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.218 415 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.218 415 G C 1.835 176.538 174.900 -0.330 0.000 1.154 415 G CA 0.885 45.959 45.100 -0.043 0.000 0.767 415 G HN 0.591 nan 8.290 nan 0.000 0.552 416 A N 1.031 123.615 122.820 -0.394 0.000 2.172 416 A HA 0.105 4.423 4.320 -0.003 0.000 0.216 416 A C 2.599 179.987 177.584 -0.326 0.000 1.154 416 A CA 1.995 53.664 52.037 -0.614 0.000 0.701 416 A CB -0.489 18.226 19.000 -0.475 0.000 0.789 416 A HN 0.706 nan 8.150 nan 0.000 0.465 417 S N -0.541 114.995 115.700 -0.274 0.000 2.447 417 S HA -0.018 4.450 4.470 -0.003 0.000 0.233 417 S C 1.096 175.587 174.600 -0.181 0.000 1.006 417 S CA 0.972 59.052 58.200 -0.200 0.000 0.957 417 S CB -0.648 62.406 63.200 -0.244 0.000 0.773 417 S HN 0.897 nan 8.310 nan 0.000 0.507 418 L N 0.466 121.542 121.223 -0.245 0.000 5.051 418 L HA -0.286 4.052 4.340 -0.003 0.000 0.432 418 L C 1.917 178.724 176.870 -0.105 0.000 1.055 418 L CA 0.610 55.352 54.840 -0.164 0.000 1.095 418 L CB -2.956 39.081 42.059 -0.037 0.000 1.957 418 L HN 0.622 nan 8.230 nan 0.000 0.727 419 S N -0.579 115.024 115.700 -0.161 0.000 2.400 419 S HA -0.161 4.308 4.470 -0.003 0.000 0.232 419 S C 1.049 175.675 174.600 0.044 0.000 1.025 419 S CA 1.861 60.035 58.200 -0.043 0.000 0.993 419 S CB -0.193 62.982 63.200 -0.042 0.000 0.808 419 S HN 0.723 nan 8.310 nan 0.000 0.478 420 N N 0.743 119.399 118.700 -0.073 0.000 2.305 420 N HA 0.486 5.224 4.740 -0.003 0.000 0.248 420 N C 0.223 175.586 175.510 -0.245 0.000 1.290 420 N CA 0.400 53.485 53.050 0.060 0.000 0.873 420 N CB 1.309 39.894 38.487 0.163 0.000 1.261 420 N HN 0.617 nan 8.380 nan 0.000 0.504 421 G N 0.251 108.681 108.800 -0.617 0.000 2.814 421 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.677 421 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.677 421 G C -0.206 174.478 174.900 -0.359 0.000 1.429 421 G CA -0.459 44.030 45.100 -1.019 0.000 0.868 421 G HN 0.601 nan 8.290 nan 0.000 0.553 422 V N -0.913 118.827 119.914 -0.290 0.000 2.953 422 V HA 0.741 4.860 4.120 -0.003 0.000 0.304 422 V C 1.238 177.300 176.094 -0.053 0.000 1.073 422 V CA -0.910 61.314 62.300 -0.127 0.000 1.064 422 V CB 1.212 32.957 31.823 -0.129 0.000 1.047 422 V HN 0.891 nan 8.190 nan 0.000 0.478 423 L N 2.958 124.161 121.223 -0.032 0.000 2.380 423 L HA 0.309 4.647 4.340 -0.003 0.000 0.273 423 L C 0.501 177.346 176.870 -0.041 0.000 1.138 423 L CA -0.139 54.640 54.840 -0.102 0.000 0.832 423 L CB 0.610 42.585 42.059 -0.140 0.000 1.124 423 L HN 0.702 nan 8.230 nan 0.000 0.454 424 Q N 3.075 122.858 119.800 -0.027 0.000 2.288 424 Q HA 0.417 4.755 4.340 -0.003 0.000 0.254 424 Q C -0.319 175.681 176.000 -0.001 0.000 0.932 424 Q CA -0.251 55.556 55.803 0.006 0.000 0.902 424 Q CB 2.198 30.957 28.738 0.034 0.000 1.203 424 Q HN 0.521 nan 8.270 nan 0.000 0.415 425 V N -1.150 118.768 119.914 0.007 0.000 3.074 425 V HA 0.769 4.888 4.120 -0.003 0.000 0.314 425 V C 0.018 176.114 176.094 0.002 0.000 1.117 425 V CA -0.960 61.341 62.300 0.002 0.000 1.014 425 V CB 1.904 33.727 31.823 0.001 0.000 1.057 425 V HN 0.833 nan 8.190 nan 0.000 0.438 426 S N 1.329 117.029 115.700 0.001 0.000 2.632 426 S HA 0.396 4.864 4.470 -0.003 0.000 0.267 426 S C 0.007 174.613 174.600 0.011 0.000 1.276 426 S CA -0.587 57.613 58.200 0.001 0.000 0.998 426 S CB 0.735 63.938 63.200 0.005 0.000 0.953 426 S HN 1.048 nan 8.310 nan 0.000 0.547 427 K N 0.029 120.440 120.400 0.017 0.000 2.451 427 K HA 0.326 4.644 4.320 -0.003 0.000 0.280 427 K C 1.242 177.857 176.600 0.025 0.000 1.020 427 K CA 1.006 57.308 56.287 0.025 0.000 1.008 427 K CB -0.372 32.149 32.500 0.035 0.000 0.917 427 K HN 1.099 nan 8.250 nan 0.000 0.478 428 G N 2.962 111.777 108.800 0.024 0.000 2.284 428 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.216 428 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.216 428 G C -0.500 174.409 174.900 0.014 0.000 1.009 428 G CA -0.116 44.998 45.100 0.023 0.000 0.625 428 G HN 0.532 nan 8.290 nan 0.000 0.501 429 L N 1.900 123.128 121.223 0.007 0.000 2.276 429 L HA 0.800 5.138 4.340 -0.003 0.000 0.286 429 L C 0.265 177.137 176.870 0.004 0.000 1.061 429 L CA -0.220 54.616 54.840 -0.006 0.000 0.807 429 L CB 1.305 43.353 42.059 -0.019 0.000 1.177 429 L HN 0.453 nan 8.230 nan 0.000 0.429 433 Y N -1.160 119.140 120.300 -0.000 0.000 2.633 433 Y HA 0.740 5.289 4.550 -0.003 0.000 0.339 433 Y C -1.053 174.845 175.900 -0.002 0.000 1.045 433 Y CA -1.031 57.068 58.100 -0.002 0.000 1.098 433 Y CB 1.847 40.304 38.460 -0.004 0.000 1.296 433 Y HN 0.362 nan 8.280 nan 0.000 0.494 434 D N 0.879 121.314 120.400 0.057 0.000 2.469 434 D HA 0.152 4.791 4.640 -0.003 0.000 0.251 434 D C 0.023 176.361 176.300 0.062 0.000 1.173 434 D CA -0.278 53.696 54.000 -0.043 0.000 0.882 434 D CB 1.657 42.449 40.800 -0.012 0.000 1.129 434 D HN 0.722 nan 8.370 nan 0.000 0.549 435 S N 1.269 116.988 115.700 0.032 0.000 2.603 435 S HA -0.104 4.364 4.470 -0.003 0.000 0.229 435 S C 1.480 176.113 174.600 0.054 0.000 0.972 435 S CA 0.564 58.835 58.200 0.119 0.000 0.935 435 S CB -0.247 63.035 63.200 0.136 0.000 0.769 435 S HN 0.329 nan 8.310 nan 0.000 0.536 436 S N 0.289 116.004 115.700 0.024 0.000 2.548 436 S HA 0.242 4.710 4.470 -0.003 0.000 0.215 436 S C 0.536 175.147 174.600 0.018 0.000 0.976 436 S CA -0.525 57.684 58.200 0.014 0.000 0.908 436 S CB -0.145 63.055 63.200 -0.000 0.000 0.781 436 S HN 0.431 nan 8.310 nan 0.000 0.519 437 K N 1.928 122.345 120.400 0.029 0.000 2.090 437 K HA 0.445 4.763 4.320 -0.003 0.000 0.249 437 K C -2.916 173.698 176.600 0.024 0.000 0.995 437 K CA -2.322 53.980 56.287 0.025 0.000 0.914 437 K CB 0.086 32.604 32.500 0.029 0.000 1.057 437 K HN 0.069 nan 8.250 nan 0.000 0.462 438 P HA -0.007 nan 4.420 nan 0.000 0.269 438 P C -0.469 176.837 177.300 0.010 0.000 1.209 438 P CA -0.339 62.767 63.100 0.010 0.000 0.776 438 P CB 0.390 32.093 31.700 0.005 0.000 0.876 439 V N 2.725 122.641 119.914 0.003 0.000 2.644 439 V HA 0.156 4.274 4.120 -0.003 0.000 0.305 439 V C 1.741 177.833 176.094 -0.004 0.000 1.053 439 V CA 2.251 64.547 62.300 -0.006 0.000 1.186 439 V CB -0.555 31.259 31.823 -0.015 0.000 0.895 439 V HN 1.065 nan 8.190 nan 0.000 0.490 440 G N 3.998 112.795 108.800 -0.005 0.000 2.213 440 G HA2 -0.237 3.722 3.960 -0.003 0.000 0.236 440 G HA3 -0.237 3.722 3.960 -0.003 0.000 0.236 440 G C 0.309 175.211 174.900 0.004 0.000 0.991 440 G CA 0.390 45.489 45.100 -0.001 0.000 0.629 440 G HN 0.722 nan 8.290 nan 0.000 0.517 441 Q N -0.954 118.852 119.800 0.010 0.000 2.088 441 Q HA 0.373 4.712 4.340 -0.003 0.000 0.270 441 Q C 1.623 177.641 176.000 0.030 0.000 0.854 441 Q CA -0.448 55.365 55.803 0.016 0.000 1.104 441 Q CB 0.695 29.441 28.738 0.013 0.000 1.251 441 Q HN 0.431 nan 8.270 nan 0.000 0.436 442 R N -0.297 120.228 120.500 0.042 0.000 2.237 442 R HA 0.140 4.478 4.340 -0.003 0.000 0.195 442 R C 0.365 176.733 176.300 0.112 0.000 0.956 442 R CA 0.155 56.306 56.100 0.086 0.000 1.029 442 R CB 0.745 31.117 30.300 0.120 0.000 0.972 442 R HN -0.016 nan 8.270 nan 0.000 0.493 443 V N 2.581 122.540 119.914 0.074 0.000 2.479 443 V HA -0.037 4.081 4.120 -0.003 0.000 0.281 443 V C 1.270 177.401 176.094 0.062 0.000 1.031 443 V CA 0.375 62.723 62.300 0.080 0.000 1.038 443 V CB 1.054 32.901 31.823 0.040 0.000 0.981 443 V HN 0.165 nan 8.190 nan 0.000 0.478 444 I N 3.445 124.056 120.570 0.069 0.000 2.729 444 I HA 0.113 4.281 4.170 -0.003 0.000 0.256 444 I C 1.126 177.262 176.117 0.032 0.000 1.115 444 I CA 1.069 62.394 61.300 0.041 0.000 1.446 444 I CB -0.240 37.779 38.000 0.031 0.000 1.176 444 I HN 0.751 nan 8.210 nan 0.000 0.446 445 T N 0.123 114.699 114.554 0.036 0.000 2.906 445 T HA 0.695 5.043 4.350 -0.003 0.000 0.295 445 T C -1.018 173.697 174.700 0.024 0.000 1.061 445 T CA -0.674 61.441 62.100 0.025 0.000 1.000 445 T CB 2.768 71.649 68.868 0.021 0.000 1.103 445 T HN -0.018 nan 8.240 nan 0.000 0.486 446 L N 2.096 123.325 121.223 0.010 0.000 2.611 446 L HA 0.637 4.976 4.340 -0.003 0.000 0.263 446 L C -0.602 176.257 176.870 -0.019 0.000 0.969 446 L CA 0.047 54.883 54.840 -0.007 0.000 0.894 446 L CB 1.572 43.618 42.059 -0.021 0.000 1.229 446 L HN 1.209 nan 8.230 nan 0.000 0.416 447 T N 1.871 116.416 114.554 -0.016 0.000 2.907 447 T HA 0.775 5.123 4.350 -0.003 0.000 0.292 447 T C -1.115 173.572 174.700 -0.022 0.000 1.043 447 T CA -0.749 61.344 62.100 -0.012 0.000 1.003 447 T CB 1.959 70.832 68.868 0.008 0.000 1.084 447 T HN 0.578 nan 8.240 nan 0.000 0.483 448 L N 2.463 123.678 121.223 -0.012 0.000 2.325 448 L HA 0.567 4.905 4.340 -0.003 0.000 0.281 448 L C -0.113 176.776 176.870 0.031 0.000 1.004 448 L CA 0.097 54.936 54.840 -0.001 0.000 0.823 448 L CB 0.624 42.676 42.059 -0.012 0.000 1.236 448 L HN 0.837 nan 8.230 nan 0.000 0.415 449 N N 4.403 123.121 118.700 0.029 0.000 2.727 449 N HA -0.227 4.511 4.740 -0.003 0.000 0.249 449 N C 0.985 176.514 175.510 0.032 0.000 1.048 449 N CA 1.307 54.377 53.050 0.034 0.000 0.714 449 N CB -1.178 37.335 38.487 0.043 0.000 0.959 449 N HN 1.281 nan 8.380 nan 0.000 0.544 450 G N -1.248 107.568 108.800 0.027 0.000 2.253 450 G HA2 -0.371 3.587 3.960 -0.003 0.000 0.251 450 G HA3 -0.371 3.587 3.960 -0.003 0.000 0.251 450 G C 0.067 174.984 174.900 0.028 0.000 0.998 450 G CA 0.880 45.995 45.100 0.025 0.000 0.621 450 G HN 0.664 nan 8.290 nan 0.000 0.524 451 K N 1.550 121.972 120.400 0.036 0.000 2.159 451 K HA 0.619 4.938 4.320 -0.003 0.000 0.266 451 K C -2.583 174.043 176.600 0.043 0.000 0.975 451 K CA -2.303 54.010 56.287 0.044 0.000 0.865 451 K CB 1.725 34.261 32.500 0.060 0.000 1.087 451 K HN -0.012 nan 8.250 nan 0.000 0.446 452 P HA -0.035 nan 4.420 nan 0.000 0.268 452 P C -0.446 176.887 177.300 0.056 0.000 1.204 452 P CA -0.172 62.948 63.100 0.034 0.000 0.768 452 P CB 0.324 32.044 31.700 0.033 0.000 0.842 453 I N 3.141 123.720 120.570 0.017 0.000 2.710 453 I HA -0.016 4.153 4.170 -0.003 0.000 0.286 453 I C 0.966 177.144 176.117 0.102 0.000 1.181 453 I CA 0.703 62.013 61.300 0.017 0.000 1.430 453 I CB -0.465 37.441 38.000 -0.156 0.000 1.367 453 I HN 0.411 nan 8.210 nan 0.000 0.577 454 E N 4.612 124.951 120.200 0.231 0.000 2.171 454 E HA 0.150 4.498 4.350 -0.003 0.000 0.271 454 E C 0.188 176.879 176.600 0.152 0.000 0.916 454 E CA -0.617 55.874 56.400 0.151 0.000 0.774 454 E CB 1.377 31.146 29.700 0.115 0.000 1.128 454 E HN 0.389 nan 8.360 nan 0.000 0.403 455 D N 2.319 122.768 120.400 0.083 0.000 2.170 455 D HA -0.229 4.409 4.640 -0.003 0.000 0.193 455 D C 1.490 177.825 176.300 0.058 0.000 1.004 455 D CA 1.837 55.873 54.000 0.061 0.000 0.860 455 D CB 0.044 40.863 40.800 0.031 0.000 0.931 455 D HN 0.535 nan 8.370 nan 0.000 0.448 456 A N -0.436 122.407 122.820 0.038 0.000 2.195 456 A HA 0.104 4.422 4.320 -0.003 0.000 0.210 456 A C 1.083 178.652 177.584 -0.024 0.000 1.165 456 A CA 0.221 52.262 52.037 0.007 0.000 0.806 456 A CB 0.012 19.010 19.000 -0.003 0.000 0.847 456 A HN 0.107 nan 8.150 nan 0.000 0.482 457 T N 0.728 115.262 114.554 -0.034 0.000 2.919 457 T HA 0.372 4.720 4.350 -0.003 0.000 0.302 457 T C -0.042 174.482 174.700 -0.294 0.000 1.031 457 T CA 0.006 61.980 62.100 -0.210 0.000 1.127 457 T CB 1.376 70.035 68.868 -0.349 0.000 0.952 457 T HN -0.010 nan 8.240 nan 0.000 0.540 458 V N 4.056 123.767 119.914 -0.339 0.000 2.432 458 V HA 0.333 4.451 4.120 -0.003 0.000 0.275 458 V C -0.763 175.064 176.094 -0.446 0.000 1.043 458 V CA -0.490 61.645 62.300 -0.274 0.000 0.925 458 V CB 0.124 31.830 31.823 -0.195 0.000 0.985 458 V HN 0.740 nan 8.190 nan 0.000 0.466 459 Y N 2.644 122.888 120.300 -0.092 0.000 2.468 459 Y HA 0.546 5.095 4.550 -0.003 0.000 0.342 459 Y C 0.076 175.907 175.900 -0.115 0.000 1.021 459 Y CA -0.823 57.258 58.100 -0.031 0.000 1.079 459 Y CB 1.455 39.916 38.460 0.001 0.000 1.226 459 Y HN 0.619 nan 8.280 nan 0.000 0.460 460 H N 2.982 122.147 119.070 0.158 0.000 2.594 460 H HA 0.476 5.030 4.556 -0.003 0.000 0.304 460 H C -0.621 174.769 175.328 0.103 0.000 1.068 460 H CA -0.584 55.522 56.048 0.097 0.000 1.308 460 H CB 0.505 30.301 29.762 0.056 0.000 1.409 460 H HN 0.577 nan 8.280 nan 0.000 0.460 461 I N 0.356 121.020 120.570 0.157 0.000 2.846 461 I HA 0.896 5.064 4.170 -0.003 0.000 0.307 461 I C -0.743 175.440 176.117 0.111 0.000 1.053 461 I CA -1.097 60.281 61.300 0.130 0.000 1.050 461 I CB 2.185 40.259 38.000 0.123 0.000 1.239 461 I HN 0.534 nan 8.210 nan 0.000 0.439 462 A N 2.599 125.472 122.820 0.089 0.000 2.355 462 A HA 0.906 5.225 4.320 -0.003 0.000 0.324 462 A C -0.272 177.338 177.584 0.044 0.000 1.117 462 A CA -0.161 51.913 52.037 0.062 0.000 0.785 462 A CB 1.585 20.612 19.000 0.046 0.000 1.254 462 A HN 1.013 nan 8.150 nan 0.000 0.453 463 T N -0.597 113.956 114.554 -0.002 0.000 2.606 463 T HA 0.590 4.938 4.350 -0.003 0.000 0.289 463 T C -1.562 173.087 174.700 -0.085 0.000 1.113 463 T CA -0.072 61.976 62.100 -0.087 0.000 1.106 463 T CB 0.889 69.607 68.868 -0.250 0.000 1.611 463 T HN 1.004 nan 8.240 nan 0.000 0.471 464 Q N -0.048 119.667 119.800 -0.141 0.000 2.587 464 Q HA 0.647 4.985 4.340 -0.003 0.000 0.293 464 Q C 0.896 176.843 176.000 -0.088 0.000 1.083 464 Q CA -0.231 55.538 55.803 -0.056 0.000 0.792 464 Q CB 0.718 29.460 28.738 0.006 0.000 1.484 464 Q HN 0.542 nan 8.270 nan 0.000 0.446 465 S N -0.697 115.000 115.700 -0.006 0.000 2.423 465 S HA -0.125 4.343 4.470 -0.003 0.000 0.231 465 S C 1.419 175.989 174.600 -0.050 0.000 1.014 465 S CA 0.867 59.056 58.200 -0.018 0.000 0.965 465 S CB -0.532 62.695 63.200 0.045 0.000 0.785 465 S HN 0.537 nan 8.310 nan 0.000 0.495 466 F N 2.437 122.296 119.950 -0.150 0.000 2.075 466 F HA 0.071 4.596 4.527 -0.003 0.000 0.297 466 F C 1.907 177.583 175.800 -0.207 0.000 1.113 466 F CA 1.324 59.216 58.000 -0.179 0.000 1.218 466 F CB -0.429 38.432 39.000 -0.231 0.000 0.984 466 F HN 0.143 nan 8.300 nan 0.000 0.472 467 L N -0.073 120.927 121.223 -0.372 0.000 2.072 467 L HA -0.119 4.219 4.340 -0.003 0.000 0.205 467 L C 2.804 179.277 176.870 -0.663 0.000 1.079 467 L CA 1.008 55.456 54.840 -0.653 0.000 0.752 467 L CB -1.137 40.363 42.059 -0.931 0.000 0.906 467 L HN 0.260 nan 8.230 nan 0.000 0.436 468 A N -0.358 122.158 122.820 -0.507 0.000 1.986 468 A HA -0.239 4.079 4.320 -0.003 0.000 0.220 468 A C 1.625 179.139 177.584 -0.117 0.000 1.171 468 A CA 2.006 53.888 52.037 -0.258 0.000 0.640 468 A CB -0.431 18.483 19.000 -0.143 0.000 0.811 468 A HN 0.374 nan 8.150 nan 0.000 0.451 469 D N -1.522 118.769 120.400 -0.180 0.000 2.325 469 D HA 0.310 4.948 4.640 -0.003 0.000 0.225 469 D C 1.205 177.408 176.300 -0.163 0.000 1.096 469 D CA 1.000 54.916 54.000 -0.140 0.000 0.844 469 D CB 0.074 40.788 40.800 -0.144 0.000 0.925 469 D HN 0.610 nan 8.370 nan 0.000 0.513 470 G N 0.376 109.083 108.800 -0.156 0.000 2.131 470 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.223 470 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.223 470 G C 0.761 175.521 174.900 -0.232 0.000 0.990 470 G CA -0.234 44.810 45.100 -0.093 0.000 0.671 470 G HN 0.556 nan 8.290 nan 0.000 0.521 471 G N -0.558 107.895 108.800 -0.579 0.000 2.484 471 G HA2 0.443 4.401 3.960 -0.003 0.000 0.235 471 G HA3 0.443 4.401 3.960 -0.003 0.000 0.235 471 G C 0.616 175.364 174.900 -0.254 0.000 1.282 471 G CA 0.994 45.475 45.100 -1.031 0.000 0.857 471 G HN 0.834 nan 8.290 nan 0.000 0.571 472 D N -0.240 120.190 120.400 0.050 0.000 3.012 472 D HA -0.186 4.452 4.640 -0.003 0.000 0.222 472 D C 1.618 178.028 176.300 0.183 0.000 1.167 472 D CA 2.589 56.782 54.000 0.322 0.000 0.854 472 D CB -1.273 39.931 40.800 0.674 0.000 1.107 472 D HN 1.770 nan 8.370 nan 0.000 0.421 473 G N -0.887 107.895 108.800 -0.031 0.000 2.162 473 G HA2 -0.361 3.598 3.960 -0.003 0.000 0.260 473 G HA3 -0.361 3.598 3.960 -0.003 0.000 0.260 473 G C 0.332 174.816 174.900 -0.694 0.000 0.976 473 G CA 0.171 45.094 45.100 -0.294 0.000 0.655 473 G HN 0.419 nan 8.290 nan 0.000 0.533 474 F N 2.403 122.244 119.950 -0.182 0.000 2.661 474 F HA 0.332 4.857 4.527 -0.003 0.000 0.356 474 F C 2.013 177.791 175.800 -0.038 0.000 1.244 474 F CA 0.682 58.641 58.000 -0.067 0.000 1.290 474 F CB 0.137 39.314 39.000 0.295 0.000 1.677 474 F HN 0.032 nan 8.300 nan 0.000 0.649 475 T N -0.048 114.460 114.554 -0.077 0.000 2.833 475 T HA -0.227 4.122 4.350 -0.003 0.000 0.269 475 T C 2.331 177.027 174.700 -0.008 0.000 1.054 475 T CA 1.290 63.364 62.100 -0.044 0.000 1.135 475 T CB -0.054 68.752 68.868 -0.103 0.000 0.869 475 T HN 0.561 nan 8.240 nan 0.000 0.466 476 A N 0.818 123.602 122.820 -0.060 0.000 2.070 476 A HA 0.022 4.340 4.320 -0.003 0.000 0.220 476 A C 1.800 179.328 177.584 -0.092 0.000 1.159 476 A CA 0.927 52.904 52.037 -0.100 0.000 0.656 476 A CB -1.031 17.873 19.000 -0.160 0.000 0.800 476 A HN 0.457 nan 8.150 nan 0.000 0.453 477 F N 1.055 121.003 119.950 -0.004 0.000 2.202 477 F HA -0.182 4.343 4.527 -0.003 0.000 0.301 477 F C 2.814 178.595 175.800 -0.032 0.000 1.082 477 F CA 1.825 59.812 58.000 -0.021 0.000 1.313 477 F CB -0.841 38.136 39.000 -0.038 0.000 1.024 477 F HN 0.384 nan 8.300 nan 0.000 0.495 478 T N -2.999 111.634 114.554 0.132 0.000 3.072 478 T HA -0.091 4.258 4.350 -0.003 0.000 0.266 478 T C 1.399 176.119 174.700 0.034 0.000 1.127 478 T CA 1.083 63.219 62.100 0.060 0.000 1.107 478 T CB -0.352 68.529 68.868 0.021 0.000 0.910 478 T HN 0.375 nan 8.240 nan 0.000 0.513 479 E N 1.062 121.277 120.200 0.024 0.000 2.447 479 E HA 0.237 4.585 4.350 -0.003 0.000 0.195 479 E C 1.327 177.932 176.600 0.009 0.000 1.028 479 E CA -0.286 56.117 56.400 0.005 0.000 0.876 479 E CB -0.043 29.648 29.700 -0.014 0.000 0.885 479 E HN 0.632 nan 8.360 nan 0.000 0.500 480 G N 1.936 110.753 108.800 0.030 0.000 2.321 480 G HA2 -0.065 3.893 3.960 -0.003 0.000 0.237 480 G HA3 -0.065 3.893 3.960 -0.003 0.000 0.237 480 G C -0.227 174.683 174.900 0.018 0.000 1.282 480 G CA 0.012 45.131 45.100 0.031 0.000 0.886 480 G HN 0.000 nan 8.290 nan 0.000 0.528 481 K N 1.042 121.442 120.400 0.000 0.000 2.210 481 K HA 0.592 4.910 4.320 -0.003 0.000 0.236 481 K C 0.744 177.343 176.600 -0.002 0.000 1.016 481 K CA -0.089 56.195 56.287 -0.004 0.000 0.913 481 K CB 1.475 33.964 32.500 -0.018 0.000 1.141 481 K HN 1.004 nan 8.250 nan 0.000 0.462 482 A N 1.517 124.340 122.820 0.004 0.000 2.560 482 A HA -0.236 4.082 4.320 -0.003 0.000 0.299 482 A C -0.520 177.079 177.584 0.024 0.000 1.484 482 A CA 0.887 52.934 52.037 0.015 0.000 0.749 482 A CB -1.563 17.448 19.000 0.020 0.000 1.072 482 A HN 0.616 nan 8.150 nan 0.000 0.426 483 R N -0.134 120.379 120.500 0.022 0.000 2.340 483 R HA 0.446 4.785 4.340 -0.003 0.000 0.300 483 R C 0.014 176.327 176.300 0.022 0.000 1.069 483 R CA -0.096 56.019 56.100 0.025 0.000 0.984 483 R CB 0.504 30.818 30.300 0.023 0.000 1.003 483 R HN 0.555 nan 8.270 nan 0.000 0.459 484 N N 2.671 121.385 118.700 0.023 0.000 2.410 484 N HA 0.325 5.064 4.740 -0.003 0.000 0.287 484 N C -1.557 173.961 175.510 0.014 0.000 1.044 484 N CA -0.563 52.496 53.050 0.015 0.000 0.881 484 N CB 1.293 39.787 38.487 0.012 0.000 1.405 484 N HN 0.543 nan 8.380 nan 0.000 0.490 485 I N 2.084 122.662 120.570 0.013 0.000 2.441 485 I HA 0.465 4.633 4.170 -0.003 0.000 0.295 485 I C -0.660 175.464 176.117 0.011 0.000 0.994 485 I CA -0.401 60.911 61.300 0.020 0.000 1.144 485 I CB 1.442 39.459 38.000 0.029 0.000 1.314 485 I HN 0.435 nan 8.210 nan 0.000 0.445 486 T N 6.443 121.008 114.554 0.018 0.000 2.832 486 T HA 0.325 4.673 4.350 -0.003 0.000 0.313 486 T C 0.342 175.057 174.700 0.025 0.000 1.035 486 T CA -0.438 61.658 62.100 -0.007 0.000 0.950 486 T CB 0.625 69.456 68.868 -0.063 0.000 0.984 486 T HN 0.812 nan 8.240 nan 0.000 0.486 487 G N 1.256 110.059 108.800 0.004 0.000 2.225 487 G HA2 0.372 4.330 3.960 -0.003 0.000 0.245 487 G HA3 0.372 4.330 3.960 -0.003 0.000 0.245 487 G C 1.195 176.065 174.900 -0.049 0.000 1.249 487 G CA 0.093 45.198 45.100 0.009 0.000 0.919 487 G HN 1.243 nan 8.290 nan 0.000 0.486 488 G N 1.224 109.978 108.800 -0.077 0.000 2.189 488 G HA2 -0.314 3.645 3.960 -0.003 0.000 0.267 488 G HA3 -0.314 3.645 3.960 -0.003 0.000 0.267 488 G C 0.289 174.731 174.900 -0.762 0.000 0.975 488 G CA 0.919 45.790 45.100 -0.381 0.000 0.644 488 G HN 1.154 nan 8.290 nan 0.000 0.537 489 Y N 1.711 121.691 120.300 -0.533 0.000 2.504 489 Y HA 0.641 5.189 4.550 -0.003 0.000 0.339 489 Y C 0.110 175.928 175.900 -0.137 0.000 0.974 489 Y CA -1.487 56.353 58.100 -0.434 0.000 1.232 489 Y CB 0.066 38.376 38.460 -0.251 0.000 1.108 489 Y HN 0.165 nan 8.280 nan 0.000 0.509 490 Y N 2.879 123.138 120.300 -0.068 0.000 2.458 490 Y HA 0.240 4.788 4.550 -0.003 0.000 0.322 490 Y C 1.348 177.040 175.900 -0.347 0.000 1.259 490 Y CA -1.409 56.576 58.100 -0.191 0.000 1.302 490 Y CB 0.015 38.295 38.460 -0.300 0.000 1.314 490 Y HN 0.286 nan 8.280 nan 0.000 0.509 491 V N 0.530 120.444 119.914 0.000 0.000 2.278 491 V HA -0.382 3.737 4.120 -0.003 0.000 0.251 491 V C 2.018 177.990 176.094 -0.204 0.000 1.062 491 V CA 2.598 64.831 62.300 -0.112 0.000 1.038 491 V CB -1.145 30.650 31.823 -0.047 0.000 0.646 491 V HN 0.966 nan 8.190 nan 0.000 0.447 492 Y N 0.101 120.325 120.300 -0.127 0.000 2.274 492 Y HA -0.193 4.356 4.550 -0.003 0.000 0.290 492 Y C 2.462 178.230 175.900 -0.221 0.000 1.145 492 Y CA 1.619 59.631 58.100 -0.146 0.000 1.203 492 Y CB -1.195 37.237 38.460 -0.045 0.000 0.984 492 Y HN 0.351 nan 8.280 nan 0.000 0.533 493 H N 0.774 119.521 119.070 -0.538 0.000 2.353 493 H HA -0.065 4.489 4.556 -0.003 0.000 0.300 493 H C 2.428 177.514 175.328 -0.403 0.000 1.090 493 H CA 1.460 57.169 56.048 -0.565 0.000 1.327 493 H CB -0.658 28.425 29.762 -1.132 0.000 1.383 493 H HN 0.559 nan 8.280 nan 0.000 0.508 494 A N 0.875 123.499 122.820 -0.328 0.000 1.902 494 A HA -0.104 4.214 4.320 -0.003 0.000 0.217 494 A C 2.872 180.443 177.584 -0.022 0.000 1.181 494 A CA 1.620 53.632 52.037 -0.041 0.000 0.623 494 A CB -0.832 18.155 19.000 -0.022 0.000 0.818 494 A HN 0.212 nan 8.150 nan 0.000 0.443 495 V N -0.503 119.350 119.914 -0.102 0.000 2.358 495 V HA -0.206 3.912 4.120 -0.003 0.000 0.246 495 V C 2.573 178.758 176.094 0.151 0.000 1.047 495 V CA 1.895 64.148 62.300 -0.078 0.000 1.035 495 V CB -0.669 31.067 31.823 -0.145 0.000 0.658 495 V HN 0.369 nan 8.190 nan 0.000 0.452 496 V N 0.164 120.204 119.914 0.211 0.000 2.343 496 V HA -0.253 3.865 4.120 -0.003 0.000 0.247 496 V C 2.280 178.530 176.094 0.259 0.000 1.051 496 V CA 2.182 64.661 62.300 0.299 0.000 1.036 496 V CB -0.697 31.270 31.823 0.241 0.000 0.654 496 V HN 0.542 nan 8.190 nan 0.000 0.451 497 D N -1.129 119.387 120.400 0.194 0.000 2.178 497 D HA -0.203 4.435 4.640 -0.003 0.000 0.201 497 D C 1.869 178.248 176.300 0.131 0.000 0.980 497 D CA 1.386 55.490 54.000 0.174 0.000 0.842 497 D CB -0.294 40.637 40.800 0.218 0.000 0.948 497 D HN 0.621 nan 8.370 nan 0.000 0.472 498 Y N 0.313 120.575 120.300 -0.063 0.000 2.165 498 Y HA -0.274 4.275 4.550 -0.003 0.000 0.286 498 Y C 1.892 177.664 175.900 -0.214 0.000 1.155 498 Y CA 1.581 59.559 58.100 -0.203 0.000 1.164 498 Y CB -0.384 37.847 38.460 -0.382 0.000 0.978 498 Y HN -0.149 nan 8.280 nan 0.000 0.513 499 F N 0.606 120.648 119.950 0.154 0.000 2.206 499 F HA -0.050 4.475 4.527 -0.003 0.000 0.298 499 F C 2.493 178.292 175.800 -0.002 0.000 1.090 499 F CA 1.656 59.686 58.000 0.049 0.000 1.323 499 F CB -0.838 38.239 39.000 0.130 0.000 1.028 499 F HN -0.057 nan 8.300 nan 0.000 0.492 500 K N 0.740 121.264 120.400 0.206 0.000 2.103 500 K HA -0.156 4.163 4.320 -0.003 0.000 0.207 500 K C 1.986 178.613 176.600 0.045 0.000 1.048 500 K CA 1.266 57.622 56.287 0.116 0.000 0.930 500 K CB -0.286 32.283 32.500 0.115 0.000 0.716 500 K HN 0.201 nan 8.250 nan 0.000 0.444 501 A N -0.119 122.698 122.820 -0.005 0.000 2.239 501 A HA 0.140 4.458 4.320 -0.003 0.000 0.209 501 A C 1.359 178.895 177.584 -0.080 0.000 1.171 501 A CA 1.015 53.020 52.037 -0.053 0.000 0.768 501 A CB -0.512 18.436 19.000 -0.087 0.000 0.790 501 A HN 0.620 nan 8.150 nan 0.000 0.478 502 G N -1.027 107.736 108.800 -0.062 0.000 2.176 502 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.232 502 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.232 502 G C -0.023 174.820 174.900 -0.095 0.000 0.986 502 G CA -0.003 45.071 45.100 -0.044 0.000 0.643 502 G HN 0.512 nan 8.290 nan 0.000 0.522 503 N N 1.268 119.803 118.700 -0.275 0.000 2.482 503 N HA 0.481 5.220 4.740 -0.003 0.000 0.260 503 N C 0.696 176.149 175.510 -0.094 0.000 1.236 503 N CA 1.184 53.984 53.050 -0.417 0.000 0.938 503 N CB 1.136 38.834 38.487 -1.315 0.000 1.128 503 N HN 0.662 nan 8.380 nan 0.000 0.448 504 T N -2.625 111.969 114.554 0.067 0.000 2.773 504 T HA 0.493 4.842 4.350 -0.003 0.000 0.278 504 T C 0.126 175.044 174.700 0.364 0.000 1.011 504 T CA -0.860 61.410 62.100 0.284 0.000 1.014 504 T CB 0.916 69.885 68.868 0.168 0.000 1.293 504 T HN 0.131 nan 8.240 nan 0.000 0.554 505 I N 3.065 123.847 120.570 0.353 0.000 2.396 505 I HA 0.275 4.443 4.170 -0.003 0.000 0.289 505 I C 1.331 177.556 176.117 0.180 0.000 1.056 505 I CA -0.087 61.382 61.300 0.282 0.000 1.365 505 I CB 0.368 38.515 38.000 0.244 0.000 1.407 505 I HN 1.009 nan 8.210 nan 0.000 0.509 506 T N 0.832 115.479 114.554 0.155 0.000 2.927 506 T HA 0.210 4.559 4.350 -0.003 0.000 0.281 506 T C 0.887 175.641 174.700 0.089 0.000 0.998 506 T CA -0.634 61.532 62.100 0.111 0.000 1.019 506 T CB 1.933 70.862 68.868 0.102 0.000 1.061 506 T HN 0.552 nan 8.240 nan 0.000 0.518 507 D N -0.208 120.235 120.400 0.071 0.000 2.123 507 D HA -0.187 4.451 4.640 -0.003 0.000 0.196 507 D C 1.755 178.089 176.300 0.058 0.000 0.992 507 D CA 1.308 55.344 54.000 0.060 0.000 0.833 507 D CB -0.055 40.775 40.800 0.049 0.000 0.954 507 D HN 0.711 nan 8.370 nan 0.000 0.455 508 E N 0.046 120.281 120.200 0.057 0.000 2.158 508 E HA -0.146 4.202 4.350 -0.003 0.000 0.191 508 E C 1.966 178.598 176.600 0.055 0.000 0.982 508 E CA 0.608 57.039 56.400 0.051 0.000 0.823 508 E CB -0.039 29.689 29.700 0.047 0.000 0.766 508 E HN 0.490 nan 8.360 nan 0.000 0.468 509 Q N 0.129 119.967 119.800 0.064 0.000 2.084 509 Q HA -0.090 4.248 4.340 -0.003 0.000 0.202 509 Q C 2.472 178.513 176.000 0.068 0.000 0.978 509 Q CA 1.273 57.114 55.803 0.064 0.000 0.844 509 Q CB 0.014 28.796 28.738 0.074 0.000 0.898 509 Q HN 0.301 nan 8.270 nan 0.000 0.426 510 L N 0.301 121.567 121.223 0.072 0.000 2.109 510 L HA -0.138 4.200 4.340 -0.003 0.000 0.207 510 L C 1.450 178.356 176.870 0.060 0.000 1.086 510 L CA 0.819 55.701 54.840 0.070 0.000 0.760 510 L CB -0.092 42.008 42.059 0.070 0.000 0.910 510 L HN 0.293 nan 8.230 nan 0.000 0.437 511 N N -0.948 117.785 118.700 0.054 0.000 2.210 511 N HA 0.090 4.828 4.740 -0.003 0.000 0.203 511 N C 0.867 176.403 175.510 0.044 0.000 1.175 511 N CA 0.361 53.439 53.050 0.047 0.000 0.894 511 N CB 0.699 39.211 38.487 0.042 0.000 1.041 511 N HN 0.151 nan 8.380 nan 0.000 0.506 515 V N 2.136 122.092 119.914 0.070 0.000 2.656 515 V HA 0.555 4.673 4.120 -0.003 0.000 0.307 515 V C -0.510 175.664 176.094 0.133 0.000 1.051 515 V CA -0.671 61.696 62.300 0.111 0.000 0.893 515 V CB 2.149 34.036 31.823 0.107 0.000 0.999 515 V HN 0.058 nan 8.190 nan 0.000 0.426 516 K N 2.106 122.599 120.400 0.155 0.000 2.557 516 K HA 0.319 4.637 4.320 -0.003 0.000 0.261 516 K C -1.940 174.537 176.600 -0.204 0.000 0.932 516 K CA -0.626 55.682 56.287 0.035 0.000 0.829 516 K CB 2.631 35.130 32.500 -0.002 0.000 1.358 516 K HN 0.798 nan 8.250 nan 0.000 0.430 517 D N 3.637 123.769 120.400 -0.447 0.000 2.277 517 D HA 0.184 4.822 4.640 -0.003 0.000 0.249 517 D C 0.913 176.974 176.300 -0.398 0.000 1.134 517 D CA -0.391 53.072 54.000 -0.895 0.000 0.863 517 D CB 0.666 41.039 40.800 -0.712 0.000 1.143 517 D HN 0.537 nan 8.370 nan 0.000 0.458 518 I N 0.722 121.094 120.570 -0.331 0.000 3.914 518 I HA 0.259 4.427 4.170 -0.003 0.000 0.333 518 I C 0.684 176.725 176.117 -0.127 0.000 1.449 518 I CA -0.739 60.463 61.300 -0.164 0.000 1.135 518 I CB -0.108 37.832 38.000 -0.101 0.000 1.073 518 I HN 0.082 nan 8.210 nan 0.000 0.401 519 K N 3.481 123.789 120.400 -0.155 0.000 2.466 519 K HA 0.016 4.335 4.320 -0.003 0.000 0.278 519 K C 0.092 176.653 176.600 -0.066 0.000 1.048 519 K CA 0.341 56.572 56.287 -0.093 0.000 1.088 519 K CB 0.592 33.039 32.500 -0.089 0.000 0.884 519 K HN 0.442 nan 8.250 nan 0.000 0.478 520 E N 0.000 120.173 120.200 -0.045 0.000 2.725 520 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 520 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 520 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 520 E HN 0.000 nan 8.360 nan 0.000 0.440