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 3kzg_1_D DATA FIRST_RESID 18 DATA SEQUENCE SLNLTIGTSK FNPPFEVWSG NNSSLYGFDI DLXQEICRRL HATCTFEAYI DATA SEQUENCE FDDLFPALKN REVDLVIASX IITDERKKHF IFSLPYXESN SQYITTVDSK DATA SEQUENCE ISTFDDLHGK KIGVRKGTPY ARQVLSENRN NQVIFYELIQ DXLLGLSNNQ DATA SEQUENCE VDASLXDYEA AKYWXASEPY AYKLIGKKYK LIGKKISIGE GYSIXANPDQ DATA SEQUENCE FVLIKKINKI LLEXEADGTY LRLYSEYF 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 18 S HA 0.000 nan 4.470 nan 0.000 0.327 18 S C 0.000 174.598 174.600 -0.004 0.000 1.055 18 S CA 0.000 58.204 58.200 0.006 0.000 1.107 18 S CB 0.000 63.201 63.200 0.002 0.000 0.593 19 L N 1.798 123.018 121.223 -0.004 0.000 2.005 19 L HA 0.312 4.653 4.340 0.001 0.000 0.207 19 L C 1.278 178.131 176.870 -0.027 0.000 1.072 19 L CA 1.429 56.258 54.840 -0.018 0.000 0.744 19 L CB -0.985 41.061 42.059 -0.021 0.000 0.895 19 L HN 0.790 nan 8.230 nan 0.000 0.433 20 N N 0.819 119.502 118.700 -0.029 0.000 2.441 20 N HA -0.185 4.555 4.740 0.001 0.000 0.292 20 N C -1.156 174.323 175.510 -0.052 0.000 1.378 20 N CA 0.345 53.371 53.050 -0.039 0.000 0.651 20 N CB -0.685 37.784 38.487 -0.030 0.000 0.926 20 N HN 0.139 nan 8.380 nan 0.000 0.517 21 L N 2.073 123.253 121.223 -0.073 0.000 2.334 21 L HA 0.507 4.848 4.340 0.001 0.000 0.273 21 L C 0.672 177.474 176.870 -0.113 0.000 1.013 21 L CA -0.707 54.081 54.840 -0.087 0.000 0.816 21 L CB 2.035 44.037 42.059 -0.094 0.000 1.278 21 L HN 0.208 nan 8.230 nan 0.000 0.431 22 T N 3.214 117.715 114.554 -0.088 0.000 2.788 22 T HA 0.560 4.911 4.350 0.001 0.000 0.296 22 T C -0.343 174.316 174.700 -0.068 0.000 1.009 22 T CA -0.285 61.768 62.100 -0.078 0.000 0.949 22 T CB 0.652 69.504 68.868 -0.027 0.000 0.946 22 T HN 0.125 nan 8.240 nan 0.000 0.453 23 I N 3.042 123.550 120.570 -0.104 0.000 2.336 23 I HA 0.486 4.656 4.170 0.001 0.000 0.292 23 I C 0.980 177.193 176.117 0.161 0.000 0.991 23 I CA -0.334 60.961 61.300 -0.008 0.000 1.227 23 I CB 1.346 39.310 38.000 -0.060 0.000 1.366 23 I HN 0.650 nan 8.210 nan 0.000 0.466 24 G N 3.259 112.118 108.800 0.099 0.000 2.372 24 G HA2 0.577 4.538 3.960 0.001 0.000 0.283 24 G HA3 0.577 4.538 3.960 0.001 0.000 0.283 24 G C -0.494 174.461 174.900 0.091 0.000 1.177 24 G CA -0.135 45.037 45.100 0.119 0.000 0.842 24 G HN 0.550 nan 8.290 nan 0.000 0.503 25 T N -0.693 113.933 114.554 0.120 0.000 2.816 25 T HA 0.626 4.976 4.350 0.001 0.000 0.299 25 T C 0.447 175.175 174.700 0.046 0.000 1.230 25 T CA -0.090 62.036 62.100 0.044 0.000 1.007 25 T CB 1.322 70.180 68.868 -0.017 0.000 1.289 25 T HN 1.017 nan 8.240 nan 0.000 0.508 26 S N 1.165 116.902 115.700 0.062 0.000 2.645 26 S HA 0.444 4.914 4.470 0.001 0.000 0.266 26 S C 1.012 175.656 174.600 0.074 0.000 1.258 26 S CA -0.482 57.787 58.200 0.115 0.000 0.990 26 S CB 0.904 64.251 63.200 0.246 0.000 0.967 26 S HN 0.778 nan 8.310 nan 0.000 0.556 27 K N -0.639 119.827 120.400 0.109 0.000 2.186 27 K HA 0.204 4.524 4.320 0.001 0.000 0.202 27 K C -0.518 176.310 176.600 0.381 0.000 1.052 27 K CA 0.811 57.207 56.287 0.181 0.000 0.965 27 K CB -0.007 32.574 32.500 0.136 0.000 0.746 27 K HN 0.600 nan 8.250 nan 0.000 0.457 28 F N 0.847 120.869 119.950 0.120 0.000 2.991 28 F HA 0.262 4.789 4.527 0.001 0.000 0.355 28 F C -1.684 174.173 175.800 0.096 0.000 1.262 28 F CA -1.016 57.049 58.000 0.108 0.000 1.127 28 F CB 1.330 40.419 39.000 0.149 0.000 1.447 28 F HN -0.209 nan 8.300 nan 0.000 0.584 29 N N 6.262 124.703 118.700 -0.432 0.000 3.029 29 N HA 0.323 5.064 4.740 0.001 0.000 0.198 29 N C -3.255 172.043 175.510 -0.353 0.000 1.444 29 N CA -1.081 51.802 53.050 -0.278 0.000 0.784 29 N CB 1.429 39.878 38.487 -0.062 0.000 1.539 29 N HN 0.063 nan 8.380 nan 0.000 0.582 30 P HA 0.200 nan 4.420 nan 0.000 0.269 30 P C -2.174 174.600 177.300 -0.875 0.000 1.209 30 P CA -0.939 61.576 63.100 -0.975 0.000 0.776 30 P CB 0.636 31.363 31.700 -1.622 0.000 0.876 31 P HA 0.092 nan 4.420 nan 0.000 0.258 31 P C 0.476 177.430 177.300 -0.576 0.000 1.416 31 P CA 0.266 62.957 63.100 -0.682 0.000 0.927 31 P CB -0.073 31.334 31.700 -0.489 0.000 1.444 32 F N 1.669 121.456 119.950 -0.271 0.000 2.118 32 F HA 0.028 4.555 4.527 0.000 0.000 0.293 32 F C 1.510 177.156 175.800 -0.257 0.000 1.102 32 F CA 1.105 58.998 58.000 -0.179 0.000 1.247 32 F CB -0.161 38.752 39.000 -0.144 0.000 1.017 32 F HN -0.011 nan 8.300 nan 0.000 0.475 33 E N -0.384 119.741 120.200 -0.125 0.000 2.380 33 E HA 0.457 4.807 4.350 0.001 0.000 0.281 33 E C -1.735 174.674 176.600 -0.318 0.000 0.999 33 E CA -0.766 55.494 56.400 -0.233 0.000 0.800 33 E CB 2.003 31.607 29.700 -0.159 0.000 1.228 33 E HN -0.086 nan 8.360 nan 0.000 0.436 34 V N 2.909 122.583 119.914 -0.400 0.000 2.612 34 V HA 0.506 4.627 4.120 0.001 0.000 0.301 34 V C -1.942 174.091 176.094 -0.102 0.000 1.059 34 V CA -0.565 61.549 62.300 -0.310 0.000 0.886 34 V CB 1.291 32.744 31.823 -0.616 0.000 1.007 34 V HN 0.788 nan 8.190 nan 0.000 0.426 35 W N 7.148 128.425 121.300 -0.038 0.000 2.175 35 W HA 0.493 5.153 4.660 0.000 0.000 0.350 35 W C 0.796 177.348 176.519 0.055 0.000 0.877 35 W CA -0.547 56.796 57.345 -0.003 0.000 1.544 35 W CB 0.720 30.193 29.460 0.021 0.000 1.585 35 W HN 0.789 nan 8.180 nan 0.000 0.347 36 S N 4.718 120.315 115.700 -0.172 0.000 3.944 36 S HA 0.447 4.918 4.470 0.001 0.000 0.215 36 S C 1.002 175.283 174.600 -0.532 0.000 1.220 36 S CA 0.221 58.293 58.200 -0.214 0.000 0.950 36 S CB -0.809 62.388 63.200 -0.005 0.000 1.615 36 S HN 1.219 nan 8.310 nan 0.000 0.466 37 G N 3.567 111.740 108.800 -1.044 0.000 2.641 37 G HA2 -0.330 3.630 3.960 0.001 0.000 0.254 37 G HA3 -0.330 3.630 3.960 0.001 0.000 0.254 37 G C 0.004 174.167 174.900 -1.227 0.000 1.315 37 G CA 0.027 44.374 45.100 -1.254 0.000 0.907 37 G HN 1.090 nan 8.290 nan 0.000 0.572 38 N N 0.892 119.274 118.700 -0.529 0.000 2.320 38 N HA 0.185 4.926 4.740 0.001 0.000 0.237 38 N C 0.838 176.290 175.510 -0.097 0.000 1.129 38 N CA 0.381 53.342 53.050 -0.148 0.000 0.854 38 N CB 0.411 38.937 38.487 0.065 0.000 1.083 38 N HN 0.447 nan 8.380 nan 0.000 0.504 39 N N 0.504 119.109 118.700 -0.158 0.000 2.227 39 N HA -0.050 4.691 4.740 0.001 0.000 0.203 39 N C 0.322 175.813 175.510 -0.031 0.000 1.037 39 N CA 0.646 53.648 53.050 -0.080 0.000 1.005 39 N CB -0.570 37.864 38.487 -0.089 0.000 1.214 39 N HN 0.178 nan 8.380 nan 0.000 0.527 40 S N 1.058 116.746 115.700 -0.020 0.000 2.815 40 S HA 0.206 4.676 4.470 0.001 0.000 0.254 40 S C 0.343 174.981 174.600 0.064 0.000 1.197 40 S CA 0.022 58.236 58.200 0.023 0.000 1.216 40 S CB -1.033 62.181 63.200 0.024 0.000 0.871 40 S HN 0.464 nan 8.310 nan 0.000 0.473 41 S N -0.432 115.303 115.700 0.058 0.000 3.245 41 S HA -0.241 4.229 4.470 0.001 0.000 0.631 41 S C -0.475 174.201 174.600 0.127 0.000 2.821 41 S CA 1.120 59.393 58.200 0.120 0.000 3.266 41 S CB -1.313 61.975 63.200 0.146 0.000 0.314 41 S HN 0.551 nan 8.310 nan 0.000 1.621 42 L N 1.442 122.749 121.223 0.140 0.000 2.313 42 L HA 0.893 5.233 4.340 0.001 0.000 0.268 42 L C 0.001 176.918 176.870 0.079 0.000 1.010 42 L CA -0.467 54.410 54.840 0.061 0.000 0.814 42 L CB 1.056 43.099 42.059 -0.027 0.000 1.304 42 L HN 0.805 nan 8.230 nan 0.000 0.441 43 Y N -1.593 118.677 120.300 -0.050 0.000 2.625 43 Y HA 0.971 5.522 4.550 0.001 0.000 0.338 43 Y C -0.173 175.681 175.900 -0.077 0.000 1.123 43 Y CA -0.989 57.082 58.100 -0.049 0.000 1.046 43 Y CB 1.591 40.052 38.460 0.000 0.000 1.299 43 Y HN 0.935 nan 8.280 nan 0.000 0.464 44 G N 0.359 109.255 108.800 0.161 0.000 2.351 44 G HA2 0.035 3.996 3.960 0.001 0.000 0.353 44 G HA3 0.035 3.996 3.960 0.001 0.000 0.353 44 G C -0.846 173.786 174.900 -0.447 0.000 1.358 44 G CA -0.401 44.647 45.100 -0.087 0.000 0.995 44 G HN 1.091 nan 8.290 nan 0.000 0.611 45 F N 0.692 119.918 119.950 -1.207 0.000 2.069 45 F HA -0.018 4.509 4.527 0.000 0.000 0.298 45 F C 2.301 177.835 175.800 -0.443 0.000 1.113 45 F CA 2.749 60.041 58.000 -1.180 0.000 1.214 45 F CB -0.037 38.347 39.000 -1.027 0.000 0.978 45 F HN 0.426 nan 8.300 nan 0.000 0.474 46 D N 0.510 120.735 120.400 -0.292 0.000 2.123 46 D HA -0.192 4.448 4.640 0.001 0.000 0.196 46 D C 2.454 178.562 176.300 -0.321 0.000 0.992 46 D CA 1.465 55.287 54.000 -0.297 0.000 0.833 46 D CB -0.278 40.489 40.800 -0.055 0.000 0.954 46 D HN 0.241 nan 8.370 nan 0.000 0.455 47 I N 1.430 121.808 120.570 -0.320 0.000 2.142 47 I HA -0.203 3.967 4.170 0.001 0.000 0.240 47 I C 1.838 177.889 176.117 -0.109 0.000 1.078 47 I CA 1.242 62.353 61.300 -0.315 0.000 1.343 47 I CB -1.119 36.681 38.000 -0.334 0.000 1.046 47 I HN -0.060 nan 8.210 nan 0.000 0.405 48 D N 0.877 121.187 120.400 -0.149 0.000 2.123 48 D HA -0.108 4.532 4.640 0.001 0.000 0.196 48 D C 1.339 177.545 176.300 -0.157 0.000 0.992 48 D CA 0.575 54.527 54.000 -0.082 0.000 0.833 48 D CB -0.405 40.392 40.800 -0.005 0.000 0.954 48 D HN 0.100 nan 8.370 nan 0.000 0.455 52 E N 1.035 121.251 120.200 0.028 0.000 2.110 52 E HA -0.056 4.294 4.350 0.001 0.000 0.193 52 E C 1.499 178.116 176.600 0.028 0.000 0.988 52 E CA 1.861 58.279 56.400 0.030 0.000 0.804 52 E CB -0.152 29.565 29.700 0.028 0.000 0.745 52 E HN 0.573 nan 8.360 nan 0.000 0.458 53 I N -0.373 120.205 120.570 0.015 0.000 2.179 53 I HA -0.327 3.843 4.170 0.001 0.000 0.242 53 I C 2.281 178.401 176.117 0.005 0.000 1.088 53 I CA 0.937 62.245 61.300 0.013 0.000 1.357 53 I CB -0.309 37.697 38.000 0.009 0.000 1.051 53 I HN 0.235 nan 8.210 nan 0.000 0.409 54 C N 0.208 119.506 119.300 -0.003 0.000 2.422 54 C HA -0.130 4.330 4.460 0.001 0.000 0.279 54 C C 2.934 177.938 174.990 0.024 0.000 1.305 54 C CA 0.671 59.682 59.018 -0.012 0.000 1.757 54 C CB -1.233 26.477 27.740 -0.051 0.000 1.962 54 C HN 0.438 nan 8.230 nan 0.000 0.499 55 R N 0.722 121.246 120.500 0.040 0.000 2.081 55 R HA -0.084 4.256 4.340 0.001 0.000 0.235 55 R C 2.353 178.739 176.300 0.142 0.000 1.131 55 R CA 1.318 57.466 56.100 0.080 0.000 0.960 55 R CB -0.146 30.193 30.300 0.064 0.000 0.856 55 R HN 0.518 nan 8.270 nan 0.000 0.436 56 R N -0.127 120.415 120.500 0.069 0.000 2.148 56 R HA 0.006 4.346 4.340 0.001 0.000 0.223 56 R C 2.125 178.337 176.300 -0.147 0.000 1.088 56 R CA 0.739 56.844 56.100 0.008 0.000 0.985 56 R CB -0.051 30.246 30.300 -0.004 0.000 0.880 56 R HN 0.250 nan 8.270 nan 0.000 0.451 57 L N -0.339 120.843 121.223 -0.069 0.000 2.478 57 L HA -0.023 4.317 4.340 0.001 0.000 0.223 57 L C -0.094 176.753 176.870 -0.038 0.000 1.140 57 L CA 0.563 55.343 54.840 -0.100 0.000 0.842 57 L CB -0.395 41.642 42.059 -0.037 0.000 0.953 57 L HN 0.442 nan 8.230 nan 0.000 0.452 58 H N -1.487 117.579 119.070 -0.007 0.000 2.819 58 H HA -0.119 4.437 4.556 0.000 0.000 0.315 58 H C 0.089 175.407 175.328 -0.017 0.000 1.242 58 H CA -0.117 55.925 56.048 -0.009 0.000 1.157 58 H CB -1.152 28.607 29.762 -0.005 0.000 1.451 58 H HN 0.462 nan 8.280 nan 0.000 0.430 59 A N 1.300 124.170 122.820 0.084 0.000 2.371 59 A HA 0.577 4.897 4.320 0.001 0.000 0.311 59 A C 0.588 178.167 177.584 -0.008 0.000 1.068 59 A CA -0.099 51.951 52.037 0.022 0.000 0.744 59 A CB 1.075 20.071 19.000 -0.006 0.000 1.239 59 A HN 0.373 nan 8.150 nan 0.000 0.435 60 T N -1.259 113.280 114.554 -0.024 0.000 2.919 60 T HA 0.376 4.727 4.350 0.001 0.000 0.302 60 T C 0.037 174.684 174.700 -0.087 0.000 1.031 60 T CA -0.283 61.791 62.100 -0.044 0.000 1.127 60 T CB 0.625 69.470 68.868 -0.038 0.000 0.952 60 T HN 1.250 nan 8.240 nan 0.000 0.540 61 C N 4.145 123.372 119.300 -0.122 0.000 2.322 61 C HA 0.698 5.158 4.460 0.001 0.000 0.324 61 C C -0.151 174.664 174.990 -0.293 0.000 1.249 61 C CA -0.260 58.610 59.018 -0.246 0.000 1.453 61 C CB -0.265 27.309 27.740 -0.276 0.000 2.145 61 C HN 1.057 nan 8.230 nan 0.000 0.466 62 T N 6.433 120.792 114.554 -0.324 0.000 2.812 62 T HA 0.532 4.882 4.350 0.001 0.000 0.282 62 T C -0.819 173.711 174.700 -0.283 0.000 0.990 62 T CA -0.035 61.933 62.100 -0.220 0.000 0.960 62 T CB 0.626 69.440 68.868 -0.089 0.000 0.948 62 T HN 0.468 nan 8.240 nan 0.000 0.438 63 F N 1.986 121.951 119.950 0.025 0.000 2.397 63 F HA 0.614 5.142 4.527 0.000 0.000 0.331 63 F C 0.773 176.579 175.800 0.010 0.000 1.090 63 F CA -1.001 57.013 58.000 0.023 0.000 1.065 63 F CB 1.284 40.306 39.000 0.037 0.000 1.184 63 F HN 0.375 nan 8.300 nan 0.000 0.499 64 E N 1.373 121.710 120.200 0.229 0.000 2.244 64 E HA 0.614 4.964 4.350 0.001 0.000 0.260 64 E C -1.166 175.431 176.600 -0.005 0.000 0.884 64 E CA -0.503 55.926 56.400 0.049 0.000 0.777 64 E CB 1.573 31.322 29.700 0.081 0.000 1.197 64 E HN 0.624 nan 8.360 nan 0.000 0.416 65 A N 3.896 126.554 122.820 -0.270 0.000 2.328 65 A HA 0.639 4.960 4.320 0.001 0.000 0.284 65 A C -1.146 176.146 177.584 -0.486 0.000 1.160 65 A CA -0.074 51.746 52.037 -0.362 0.000 0.818 65 A CB 0.155 18.701 19.000 -0.756 0.000 1.087 65 A HN 0.623 nan 8.150 nan 0.000 0.504 66 Y N 0.619 120.778 120.300 -0.236 0.000 2.605 66 Y HA 0.494 5.044 4.550 0.000 0.000 0.343 66 Y C 0.293 176.124 175.900 -0.115 0.000 1.036 66 Y CA -0.852 57.137 58.100 -0.185 0.000 1.065 66 Y CB 1.593 39.957 38.460 -0.160 0.000 1.288 66 Y HN 0.544 nan 8.280 nan 0.000 0.481 67 I N 2.396 123.032 120.570 0.110 0.000 2.556 67 I HA -0.119 4.051 4.170 0.001 0.000 0.284 67 I C 1.131 177.337 176.117 0.147 0.000 1.114 67 I CA 0.255 61.630 61.300 0.125 0.000 1.418 67 I CB 0.309 38.377 38.000 0.112 0.000 1.394 67 I HN 0.712 nan 8.210 nan 0.000 0.552 68 F N 4.930 124.906 119.950 0.042 0.000 2.050 68 F HA -0.387 4.140 4.527 0.000 0.000 0.294 68 F C 2.097 177.886 175.800 -0.018 0.000 1.113 68 F CA 2.630 60.628 58.000 -0.003 0.000 1.225 68 F CB -0.231 38.800 39.000 0.053 0.000 0.953 68 F HN 0.620 nan 8.300 nan 0.000 0.501 69 D N -0.291 120.178 120.400 0.115 0.000 2.311 69 D HA -0.154 4.486 4.640 0.001 0.000 0.212 69 D C 1.528 177.851 176.300 0.039 0.000 0.972 69 D CA 1.300 55.376 54.000 0.126 0.000 0.887 69 D CB -0.397 40.508 40.800 0.175 0.000 0.915 69 D HN 0.376 nan 8.370 nan 0.000 0.497 70 D N -0.750 119.623 120.400 -0.045 0.000 2.355 70 D HA 0.004 4.644 4.640 0.001 0.000 0.218 70 D C 2.063 178.178 176.300 -0.309 0.000 1.004 70 D CA 0.047 54.006 54.000 -0.068 0.000 0.880 70 D CB 0.171 41.011 40.800 0.065 0.000 0.911 70 D HN 0.339 nan 8.370 nan 0.000 0.528 71 L N -0.296 120.607 121.223 -0.533 0.000 2.093 71 L HA -0.139 4.202 4.340 0.001 0.000 0.208 71 L C 2.104 178.544 176.870 -0.717 0.000 1.085 71 L CA 0.810 55.174 54.840 -0.793 0.000 0.755 71 L CB -0.388 41.100 42.059 -0.952 0.000 0.904 71 L HN -0.046 nan 8.230 nan 0.000 0.435 72 F N 0.392 120.110 119.950 -0.386 0.000 2.069 72 F HA -0.141 4.386 4.527 0.000 0.000 0.298 72 F C -0.024 175.728 175.800 -0.080 0.000 1.113 72 F CA 1.373 59.219 58.000 -0.256 0.000 1.214 72 F CB -2.400 36.515 39.000 -0.142 0.000 0.978 72 F HN 0.130 nan 8.300 nan 0.000 0.474 73 P HA -0.093 nan 4.420 nan 0.000 0.219 73 P C 1.374 178.637 177.300 -0.061 0.000 1.150 73 P CA 1.978 65.093 63.100 0.024 0.000 0.814 73 P CB -0.183 31.521 31.700 0.007 0.000 0.787 74 A N 0.425 123.118 122.820 -0.212 0.000 1.877 74 A HA -0.179 4.142 4.320 0.001 0.000 0.216 74 A C 2.256 179.714 177.584 -0.211 0.000 1.186 74 A CA 1.705 53.556 52.037 -0.310 0.000 0.620 74 A CB -1.672 16.815 19.000 -0.855 0.000 0.822 74 A HN 0.185 nan 8.150 nan 0.000 0.443 75 L N -0.322 120.769 121.223 -0.220 0.000 2.017 75 L HA -0.101 4.239 4.340 0.001 0.000 0.208 75 L C 2.239 179.135 176.870 0.043 0.000 1.073 75 L CA 2.756 57.531 54.840 -0.109 0.000 0.745 75 L CB -0.655 41.297 42.059 -0.177 0.000 0.894 75 L HN 0.307 nan 8.230 nan 0.000 0.432 76 K N 0.240 120.728 120.400 0.145 0.000 2.103 76 K HA -0.159 4.161 4.320 0.001 0.000 0.207 76 K C 1.535 178.149 176.600 0.022 0.000 1.048 76 K CA 1.816 58.173 56.287 0.118 0.000 0.930 76 K CB -0.478 32.082 32.500 0.100 0.000 0.716 76 K HN 0.471 nan 8.250 nan 0.000 0.444 77 N N 0.204 118.905 118.700 0.000 0.000 2.370 77 N HA 0.047 4.788 4.740 0.001 0.000 0.198 77 N C -0.638 174.865 175.510 -0.012 0.000 1.156 77 N CA 0.059 53.102 53.050 -0.011 0.000 0.839 77 N CB 0.339 38.819 38.487 -0.013 0.000 0.989 77 N HN 0.052 nan 8.380 nan 0.000 0.468 78 R N -0.416 120.076 120.500 -0.013 0.000 3.758 78 R HA -0.207 4.133 4.340 0.001 0.000 0.299 78 R C 0.435 176.726 176.300 -0.015 0.000 1.182 78 R CA 0.525 56.616 56.100 -0.016 0.000 0.809 78 R CB -2.452 27.840 30.300 -0.014 0.000 1.249 78 R HN 0.492 nan 8.270 nan 0.000 0.497 79 E N -0.585 119.603 120.200 -0.019 0.000 2.152 79 E HA -0.024 4.326 4.350 0.001 0.000 0.192 79 E C 0.836 177.449 176.600 0.022 0.000 0.983 79 E CA 1.333 57.743 56.400 0.016 0.000 0.818 79 E CB 0.282 30.011 29.700 0.049 0.000 0.758 79 E HN 0.344 nan 8.360 nan 0.000 0.467 80 V N -2.286 117.612 119.914 -0.027 0.000 3.074 80 V HA 0.277 4.397 4.120 0.001 0.000 0.314 80 V C 0.098 176.165 176.094 -0.045 0.000 1.117 80 V CA -0.881 61.404 62.300 -0.025 0.000 1.014 80 V CB 2.027 33.821 31.823 -0.048 0.000 1.057 80 V HN -0.191 nan 8.190 nan 0.000 0.438 81 D N 0.736 121.110 120.400 -0.044 0.000 2.240 81 D HA 0.302 4.942 4.640 0.001 0.000 0.206 81 D C 0.313 176.581 176.300 -0.053 0.000 0.963 81 D CA 1.203 55.175 54.000 -0.048 0.000 0.863 81 D CB 0.697 41.467 40.800 -0.050 0.000 0.973 81 D HN 0.463 nan 8.370 nan 0.000 0.501 82 L N -0.335 120.854 121.223 -0.057 0.000 2.479 82 L HA 0.484 4.825 4.340 0.001 0.000 0.255 82 L C -1.103 175.725 176.870 -0.070 0.000 1.026 82 L CA -0.952 53.854 54.840 -0.056 0.000 0.842 82 L CB 3.160 45.203 42.059 -0.027 0.000 1.444 82 L HN -0.394 nan 8.230 nan 0.000 0.409 83 V N 2.094 121.957 119.914 -0.086 0.000 2.577 83 V HA 0.519 4.640 4.120 0.001 0.000 0.303 83 V C -0.899 175.186 176.094 -0.015 0.000 1.042 83 V CA -0.399 61.835 62.300 -0.109 0.000 0.872 83 V CB 2.324 33.975 31.823 -0.286 0.000 0.998 83 V HN 0.545 nan 8.190 nan 0.000 0.423 84 I N 4.301 124.895 120.570 0.040 0.000 2.468 84 I HA 0.821 4.992 4.170 0.001 0.000 0.285 84 I C -0.253 175.908 176.117 0.074 0.000 1.039 84 I CA -0.378 60.987 61.300 0.109 0.000 1.074 84 I CB 1.475 39.544 38.000 0.116 0.000 1.228 84 I HN 0.759 nan 8.210 nan 0.000 0.436 85 A N 5.747 128.623 122.820 0.093 0.000 3.068 85 A HA 0.497 4.817 4.320 0.001 0.000 0.269 85 A C 0.219 177.815 177.584 0.020 0.000 1.259 85 A CA 0.146 52.227 52.037 0.074 0.000 0.938 85 A CB -0.232 18.841 19.000 0.121 0.000 1.433 85 A HN 1.394 nan 8.150 nan 0.000 0.664 89 I N 4.900 125.111 120.570 -0.598 0.000 2.436 89 I HA 0.262 4.433 4.170 0.001 0.000 0.289 89 I C 0.380 176.242 176.117 -0.425 0.000 1.083 89 I CA 0.356 61.096 61.300 -0.933 0.000 1.372 89 I CB 0.752 38.303 38.000 -0.748 0.000 1.408 89 I HN 0.606 nan 8.210 nan 0.000 0.516 90 T N 0.190 114.586 114.554 -0.262 0.000 2.906 90 T HA 0.285 4.635 4.350 0.001 0.000 0.295 90 T C 0.499 175.204 174.700 0.008 0.000 1.061 90 T CA -0.884 61.165 62.100 -0.085 0.000 1.000 90 T CB 2.178 71.026 68.868 -0.034 0.000 1.103 90 T HN 0.407 nan 8.240 nan 0.000 0.486 91 D N 0.523 120.925 120.400 0.004 0.000 2.149 91 D HA -0.119 4.522 4.640 0.001 0.000 0.198 91 D C 1.704 178.028 176.300 0.041 0.000 0.990 91 D CA 1.443 55.456 54.000 0.023 0.000 0.839 91 D CB 0.046 40.848 40.800 0.003 0.000 0.948 91 D HN 0.793 nan 8.370 nan 0.000 0.460 92 E N 1.172 121.397 120.200 0.041 0.000 2.023 92 E HA -0.181 4.170 4.350 0.001 0.000 0.196 92 E C 1.967 178.626 176.600 0.097 0.000 1.003 92 E CA 1.294 57.721 56.400 0.046 0.000 0.809 92 E CB 0.060 29.782 29.700 0.038 0.000 0.755 92 E HN -0.026 nan 8.360 nan 0.000 0.449 93 R N 0.534 121.148 120.500 0.190 0.000 2.148 93 R HA -0.024 4.317 4.340 0.001 0.000 0.227 93 R C 2.194 178.732 176.300 0.397 0.000 1.103 93 R CA 1.012 57.336 56.100 0.373 0.000 0.983 93 R CB -0.414 30.213 30.300 0.545 0.000 0.874 93 R HN 0.270 nan 8.270 nan 0.000 0.451 94 K N 0.773 121.368 120.400 0.325 0.000 2.360 94 K HA -0.093 4.227 4.320 0.001 0.000 0.201 94 K C 1.732 178.351 176.600 0.031 0.000 1.046 94 K CA 0.898 57.334 56.287 0.247 0.000 0.945 94 K CB 0.037 32.652 32.500 0.192 0.000 0.750 94 K HN 0.173 nan 8.250 nan 0.000 0.464 95 K N -0.306 120.040 120.400 -0.091 0.000 2.211 95 K HA -0.094 4.226 4.320 0.001 0.000 0.203 95 K C 1.137 177.347 176.600 -0.649 0.000 1.050 95 K CA 0.900 56.964 56.287 -0.371 0.000 0.945 95 K CB 0.100 32.305 32.500 -0.492 0.000 0.732 95 K HN 0.291 nan 8.250 nan 0.000 0.451 96 H N -2.099 116.853 119.070 -0.197 0.000 3.233 96 H HA 0.226 4.782 4.556 0.001 0.000 0.263 96 H C -0.472 174.352 175.328 -0.841 0.000 1.168 96 H CA 0.008 55.737 56.048 -0.532 0.000 1.159 96 H CB 0.643 29.971 29.762 -0.723 0.000 1.593 96 H HN -0.060 nan 8.280 nan 0.000 0.580 97 F N 0.938 120.884 119.950 -0.005 0.000 2.643 97 F HA 0.439 4.966 4.527 0.000 0.000 0.314 97 F C 0.100 175.755 175.800 -0.242 0.000 1.096 97 F CA -1.357 56.547 58.000 -0.160 0.000 0.953 97 F CB 1.848 40.670 39.000 -0.296 0.000 1.345 97 F HN -0.205 nan 8.300 nan 0.000 0.468 98 I N -1.103 119.413 120.570 -0.091 0.000 2.797 98 I HA 0.778 4.948 4.170 0.001 0.000 0.307 98 I C -1.662 174.273 176.117 -0.303 0.000 1.033 98 I CA -0.815 60.440 61.300 -0.075 0.000 1.071 98 I CB 2.307 40.338 38.000 0.052 0.000 1.255 98 I HN 0.346 nan 8.210 nan 0.000 0.445 99 F N 1.187 121.204 119.950 0.110 0.000 2.576 99 F HA 0.535 5.063 4.527 0.000 0.000 0.313 99 F C 0.651 176.500 175.800 0.083 0.000 1.078 99 F CA -0.540 57.515 58.000 0.091 0.000 0.921 99 F CB 2.310 41.353 39.000 0.073 0.000 1.232 99 F HN 0.704 nan 8.300 nan 0.000 0.459 100 S N 1.864 117.744 115.700 0.300 0.000 2.641 100 S HA 0.578 5.049 4.470 0.001 0.000 0.261 100 S C -0.182 174.530 174.600 0.187 0.000 1.257 100 S CA -0.884 57.441 58.200 0.207 0.000 0.983 100 S CB 0.450 63.771 63.200 0.201 0.000 0.990 100 S HN 0.548 nan 8.310 nan 0.000 0.572 101 L N 2.151 123.454 121.223 0.135 0.000 2.506 101 L HA 0.263 4.603 4.340 0.001 0.000 0.281 101 L C -1.776 175.154 176.870 0.101 0.000 1.228 101 L CA -1.552 53.342 54.840 0.089 0.000 0.850 101 L CB -0.221 41.875 42.059 0.061 0.000 1.110 101 L HN 0.569 nan 8.230 nan 0.000 0.496 102 P HA 0.060 nan 4.420 nan 0.000 0.271 102 P C -1.220 176.119 177.300 0.065 0.000 1.216 102 P CA -0.100 62.981 63.100 -0.031 0.000 0.776 102 P CB 0.457 32.092 31.700 -0.108 0.000 0.881 106 S N 2.633 118.067 115.700 -0.443 0.000 2.451 106 S HA 0.737 5.207 4.470 0.001 0.000 0.301 106 S C -0.504 173.928 174.600 -0.281 0.000 1.116 106 S CA -0.775 56.993 58.200 -0.720 0.000 1.093 106 S CB 0.971 63.571 63.200 -1.000 0.000 1.017 106 S HN 0.480 nan 8.310 nan 0.000 0.482 107 N N 0.576 119.223 118.700 -0.089 0.000 2.277 107 N HA 0.589 5.329 4.740 0.001 0.000 0.286 107 N C -1.042 174.542 175.510 0.123 0.000 1.140 107 N CA -0.788 52.262 53.050 0.001 0.000 0.799 107 N CB 2.253 40.697 38.487 -0.073 0.000 1.596 107 N HN 0.747 nan 8.380 nan 0.000 0.473 108 S N 0.325 116.045 115.700 0.033 0.000 2.722 108 S HA 0.728 5.199 4.470 0.001 0.000 0.292 108 S C -0.734 173.816 174.600 -0.084 0.000 1.135 108 S CA -0.589 57.527 58.200 -0.139 0.000 1.003 108 S CB 1.959 64.909 63.200 -0.416 0.000 1.067 108 S HN 0.565 nan 8.310 nan 0.000 0.546 109 Q N -0.241 119.457 119.800 -0.169 0.000 2.295 109 Q HA 0.440 4.781 4.340 0.001 0.000 0.268 109 Q C -2.480 173.453 176.000 -0.111 0.000 1.010 109 Q CA -0.366 55.433 55.803 -0.006 0.000 0.856 109 Q CB 1.052 29.914 28.738 0.206 0.000 1.349 109 Q HN 0.722 nan 8.270 nan 0.000 0.412 110 Y N 3.116 123.469 120.300 0.089 0.000 2.304 110 Y HA 0.581 5.132 4.550 0.000 0.000 0.328 110 Y C 0.068 176.012 175.900 0.074 0.000 1.123 110 Y CA -0.174 57.970 58.100 0.073 0.000 1.218 110 Y CB 1.051 39.586 38.460 0.126 0.000 1.207 110 Y HN 0.682 nan 8.280 nan 0.000 0.495 111 I N 1.848 122.539 120.570 0.202 0.000 2.894 111 I HA 0.616 4.786 4.170 0.001 0.000 0.302 111 I C -0.808 175.397 176.117 0.146 0.000 1.188 111 I CA -0.158 61.230 61.300 0.146 0.000 1.014 111 I CB 2.486 40.522 38.000 0.060 0.000 1.242 111 I HN 0.654 nan 8.210 nan 0.000 0.430 112 T N 2.172 116.833 114.554 0.179 0.000 2.665 112 T HA 0.425 4.775 4.350 0.001 0.000 0.303 112 T C -0.989 173.853 174.700 0.238 0.000 1.334 112 T CA -0.011 62.198 62.100 0.182 0.000 1.011 112 T CB 1.344 70.275 68.868 0.106 0.000 1.573 112 T HN 0.778 nan 8.240 nan 0.000 0.492 113 T N 0.608 115.237 114.554 0.125 0.000 2.910 113 T HA 0.376 4.726 4.350 0.001 0.000 0.293 113 T C 1.938 176.644 174.700 0.010 0.000 1.015 113 T CA -0.027 62.070 62.100 -0.005 0.000 1.094 113 T CB 0.872 69.687 68.868 -0.088 0.000 0.968 113 T HN 0.932 nan 8.240 nan 0.000 0.521 114 V N -0.461 119.443 119.914 -0.017 0.000 2.568 114 V HA -0.111 4.010 4.120 0.001 0.000 0.253 114 V C 1.677 177.772 176.094 0.003 0.000 1.072 114 V CA 1.764 64.070 62.300 0.011 0.000 1.084 114 V CB -1.169 30.659 31.823 0.009 0.000 0.676 114 V HN 0.970 nan 8.190 nan 0.000 0.469 115 D N 0.513 120.903 120.400 -0.017 0.000 2.325 115 D HA 0.124 4.764 4.640 0.001 0.000 0.234 115 D C 0.917 177.212 176.300 -0.009 0.000 1.122 115 D CA 0.458 54.450 54.000 -0.013 0.000 0.850 115 D CB -0.066 40.719 40.800 -0.024 0.000 0.921 115 D HN 0.501 nan 8.370 nan 0.000 0.513 116 S N -0.132 115.568 115.700 -0.001 0.000 2.584 116 S HA 0.164 4.634 4.470 0.001 0.000 0.273 116 S C 1.080 175.680 174.600 0.000 0.000 1.311 116 S CA -0.625 57.576 58.200 0.001 0.000 1.034 116 S CB 1.263 64.470 63.200 0.012 0.000 0.939 116 S HN 0.047 nan 8.310 nan 0.000 0.513 117 K N 2.418 122.812 120.400 -0.009 0.000 2.296 117 K HA 0.144 4.464 4.320 0.001 0.000 0.200 117 K C 0.120 176.713 176.600 -0.012 0.000 1.048 117 K CA 0.478 56.759 56.287 -0.010 0.000 0.966 117 K CB -0.145 32.344 32.500 -0.018 0.000 0.754 117 K HN 0.652 nan 8.250 nan 0.000 0.466 118 I N 1.764 122.322 120.570 -0.021 0.000 2.671 118 I HA -0.117 4.054 4.170 0.001 0.000 0.285 118 I C 0.877 176.996 176.117 0.003 0.000 1.148 118 I CA 0.187 61.471 61.300 -0.028 0.000 1.386 118 I CB 0.939 38.913 38.000 -0.043 0.000 1.406 118 I HN 0.039 nan 8.210 nan 0.000 0.540 119 S N 2.796 118.504 115.700 0.012 0.000 2.599 119 S HA 0.114 4.585 4.470 0.001 0.000 0.236 119 S C 0.678 175.309 174.600 0.051 0.000 1.077 119 S CA 0.107 58.326 58.200 0.033 0.000 0.906 119 S CB 0.607 63.826 63.200 0.031 0.000 0.804 119 S HN 0.682 nan 8.310 nan 0.000 0.497 120 T N 1.076 115.659 114.554 0.048 0.000 2.930 120 T HA 0.427 4.778 4.350 0.001 0.000 0.290 120 T C 0.252 175.002 174.700 0.083 0.000 1.052 120 T CA -0.687 61.464 62.100 0.084 0.000 1.017 120 T CB 1.367 70.285 68.868 0.084 0.000 1.137 120 T HN 0.095 nan 8.240 nan 0.000 0.511 121 F N 1.297 121.242 119.950 -0.008 0.000 2.250 121 F HA -0.116 4.412 4.527 0.001 0.000 0.301 121 F C 1.867 177.640 175.800 -0.045 0.000 1.077 121 F CA 1.614 59.586 58.000 -0.047 0.000 1.348 121 F CB -0.052 38.938 39.000 -0.017 0.000 1.040 121 F HN 0.684 nan 8.300 nan 0.000 0.509 122 D N -0.179 120.264 120.400 0.071 0.000 2.264 122 D HA -0.163 4.477 4.640 0.001 0.000 0.208 122 D C 1.618 177.947 176.300 0.048 0.000 0.966 122 D CA 1.294 55.309 54.000 0.026 0.000 0.864 122 D CB -0.228 40.611 40.800 0.065 0.000 0.933 122 D HN 0.280 nan 8.370 nan 0.000 0.499 123 D N -0.283 120.127 120.400 0.017 0.000 2.317 123 D HA -0.039 4.601 4.640 0.001 0.000 0.211 123 D C 0.726 176.945 176.300 -0.136 0.000 0.966 123 D CA 0.215 54.231 54.000 0.025 0.000 0.876 123 D CB 0.054 40.832 40.800 -0.037 0.000 0.927 123 D HN 0.342 nan 8.370 nan 0.000 0.519 124 L N 2.981 124.055 121.223 -0.248 0.000 2.544 124 L HA 0.036 4.376 4.340 0.001 0.000 0.240 124 L C 0.214 176.926 176.870 -0.262 0.000 1.421 124 L CA 0.114 54.720 54.840 -0.389 0.000 1.206 124 L CB -0.760 40.850 42.059 -0.749 0.000 1.463 124 L HN 0.089 nan 8.230 nan 0.000 0.437 125 H N -1.196 117.747 119.070 -0.211 0.000 2.771 125 H HA 0.367 4.924 4.556 0.001 0.000 0.361 125 H C 0.568 175.836 175.328 -0.099 0.000 1.108 125 H CA -0.633 55.326 56.048 -0.149 0.000 1.201 125 H CB 1.746 31.436 29.762 -0.120 0.000 1.681 125 H HN 0.269 nan 8.280 nan 0.000 0.534 126 G N 2.473 111.244 108.800 -0.048 0.000 2.249 126 G HA2 -0.245 3.715 3.960 0.001 0.000 0.273 126 G HA3 -0.245 3.715 3.960 0.001 0.000 0.273 126 G C -0.209 174.625 174.900 -0.111 0.000 1.036 126 G CA 0.271 45.331 45.100 -0.067 0.000 0.824 126 G HN 0.672 nan 8.290 nan 0.000 0.504 127 K N -0.486 119.844 120.400 -0.116 0.000 2.258 127 K HA 0.529 4.850 4.320 0.001 0.000 0.236 127 K C 0.258 176.826 176.600 -0.052 0.000 1.008 127 K CA -0.840 55.387 56.287 -0.099 0.000 0.869 127 K CB 1.231 33.654 32.500 -0.128 0.000 1.171 127 K HN 0.198 nan 8.250 nan 0.000 0.447 128 K N 1.549 121.931 120.400 -0.030 0.000 2.264 128 K HA 0.359 4.679 4.320 0.001 0.000 0.277 128 K C -0.385 176.228 176.600 0.022 0.000 1.067 128 K CA -0.494 55.789 56.287 -0.007 0.000 0.900 128 K CB 0.627 33.130 32.500 0.005 0.000 1.124 128 K HN 0.273 nan 8.250 nan 0.000 0.469 129 I N 2.903 123.489 120.570 0.027 0.000 2.330 129 I HA 0.177 4.348 4.170 0.001 0.000 0.289 129 I C 0.899 177.067 176.117 0.086 0.000 1.001 129 I CA -0.542 60.804 61.300 0.077 0.000 1.193 129 I CB 0.962 39.033 38.000 0.118 0.000 1.345 129 I HN 0.622 nan 8.210 nan 0.000 0.461 130 G N 5.835 114.728 108.800 0.154 0.000 2.406 130 G HA2 0.454 4.414 3.960 0.001 0.000 0.251 130 G HA3 0.454 4.414 3.960 0.001 0.000 0.251 130 G C -0.500 174.519 174.900 0.198 0.000 1.271 130 G CA -0.088 45.179 45.100 0.279 0.000 0.859 130 G HN 0.384 nan 8.290 nan 0.000 0.540 131 V N 2.744 122.806 119.914 0.246 0.000 2.841 131 V HA 0.409 4.529 4.120 0.001 0.000 0.310 131 V C 0.224 176.533 176.094 0.359 0.000 1.090 131 V CA -1.062 61.377 62.300 0.231 0.000 0.930 131 V CB 2.088 33.992 31.823 0.137 0.000 1.014 131 V HN 0.886 nan 8.190 nan 0.000 0.425 132 R N 3.443 124.134 120.500 0.318 0.000 2.351 132 R HA 0.208 4.549 4.340 0.001 0.000 0.318 132 R C 0.242 176.769 176.300 0.379 0.000 1.055 132 R CA -0.339 55.934 56.100 0.289 0.000 0.968 132 R CB 0.359 30.717 30.300 0.097 0.000 0.974 132 R HN 0.706 nan 8.270 nan 0.000 0.439 133 K N 3.127 123.779 120.400 0.419 0.000 2.484 133 K HA -0.038 4.282 4.320 0.001 0.000 0.280 133 K C 0.598 177.421 176.600 0.372 0.000 1.013 133 K CA 1.423 57.900 56.287 0.316 0.000 1.029 133 K CB 0.295 32.861 32.500 0.109 0.000 0.902 133 K HN 0.888 nan 8.250 nan 0.000 0.481 134 G N 2.257 111.216 108.800 0.266 0.000 2.259 134 G HA2 -0.280 3.681 3.960 0.001 0.000 0.217 134 G HA3 -0.280 3.681 3.960 0.001 0.000 0.217 134 G C 0.220 175.366 174.900 0.410 0.000 1.001 134 G CA 0.225 45.523 45.100 0.330 0.000 0.627 134 G HN 0.844 nan 8.290 nan 0.000 0.501 135 T N -0.638 114.155 114.554 0.397 0.000 2.816 135 T HA 0.642 4.992 4.350 0.001 0.000 0.282 135 T C -0.850 173.830 174.700 -0.033 0.000 0.993 135 T CA -0.565 61.608 62.100 0.121 0.000 0.994 135 T CB 2.203 70.944 68.868 -0.212 0.000 1.025 135 T HN 0.083 nan 8.240 nan 0.000 0.529 136 P HA 0.093 nan 4.420 nan 0.000 0.249 136 P C 0.497 177.791 177.300 -0.011 0.000 1.229 136 P CA 0.119 63.156 63.100 -0.105 0.000 0.788 136 P CB -0.126 31.503 31.700 -0.118 0.000 1.072 137 Y N 1.199 121.558 120.300 0.098 0.000 2.293 137 Y HA -0.024 4.526 4.550 0.000 0.000 0.291 137 Y C 2.776 178.712 175.900 0.060 0.000 1.137 137 Y CA 0.440 58.574 58.100 0.056 0.000 1.202 137 Y CB -1.772 36.704 38.460 0.026 0.000 0.990 137 Y HN 0.012 nan 8.280 nan 0.000 0.537 138 A N 0.300 123.260 122.820 0.234 0.000 1.933 138 A HA -0.207 4.113 4.320 0.001 0.000 0.218 138 A C 2.433 180.089 177.584 0.119 0.000 1.175 138 A CA 1.690 53.803 52.037 0.126 0.000 0.628 138 A CB -0.667 18.448 19.000 0.191 0.000 0.814 138 A HN 0.405 nan 8.150 nan 0.000 0.444 139 R N -0.591 119.991 120.500 0.136 0.000 2.092 139 R HA -0.157 4.183 4.340 0.001 0.000 0.231 139 R C 2.370 178.736 176.300 0.109 0.000 1.119 139 R CA 1.662 57.826 56.100 0.106 0.000 0.970 139 R CB -0.295 30.056 30.300 0.086 0.000 0.864 139 R HN 0.723 nan 8.270 nan 0.000 0.440 140 Q N 0.152 120.038 119.800 0.143 0.000 2.046 140 Q HA -0.115 4.226 4.340 0.001 0.000 0.200 140 Q C 2.037 178.131 176.000 0.158 0.000 0.975 140 Q CA 1.730 57.625 55.803 0.154 0.000 0.836 140 Q CB 0.140 28.999 28.738 0.201 0.000 0.896 140 Q HN 0.258 nan 8.270 nan 0.000 0.428 141 V N 1.358 121.367 119.914 0.158 0.000 2.287 141 V HA -0.312 3.808 4.120 0.001 0.000 0.248 141 V C 2.391 178.552 176.094 0.112 0.000 1.053 141 V CA 1.729 64.128 62.300 0.165 0.000 1.027 141 V CB -0.579 31.321 31.823 0.129 0.000 0.646 141 V HN 0.404 nan 8.190 nan 0.000 0.447 142 L N 0.748 122.020 121.223 0.082 0.000 2.083 142 L HA -0.157 4.183 4.340 0.001 0.000 0.209 142 L C 2.751 179.660 176.870 0.065 0.000 1.083 142 L CA 1.814 56.690 54.840 0.060 0.000 0.752 142 L CB -0.834 41.256 42.059 0.051 0.000 0.899 142 L HN 0.582 nan 8.230 nan 0.000 0.433 143 S N -0.227 115.520 115.700 0.078 0.000 2.382 143 S HA -0.213 4.257 4.470 0.001 0.000 0.228 143 S C 1.609 176.256 174.600 0.079 0.000 1.027 143 S CA 1.140 59.383 58.200 0.072 0.000 0.991 143 S CB -0.462 62.783 63.200 0.075 0.000 0.823 143 S HN 0.506 nan 8.310 nan 0.000 0.469 144 E N 1.255 121.517 120.200 0.104 0.000 2.463 144 E HA -0.013 4.337 4.350 0.001 0.000 0.201 144 E C -0.162 176.484 176.600 0.076 0.000 1.045 144 E CA 0.171 56.640 56.400 0.115 0.000 0.872 144 E CB -0.539 29.265 29.700 0.173 0.000 0.797 144 E HN 0.567 nan 8.360 nan 0.000 0.538 145 N N 0.889 119.623 118.700 0.057 0.000 2.688 145 N HA -0.212 4.528 4.740 0.001 0.000 0.258 145 N C -0.569 174.956 175.510 0.025 0.000 1.016 145 N CA 0.512 53.584 53.050 0.037 0.000 0.747 145 N CB -0.528 37.979 38.487 0.033 0.000 0.895 145 N HN 0.235 nan 8.380 nan 0.000 0.543 146 R N 0.414 120.925 120.500 0.018 0.000 2.586 146 R HA 0.203 4.544 4.340 0.001 0.000 0.336 146 R C 0.490 176.799 176.300 0.015 0.000 1.060 146 R CA -0.312 55.790 56.100 0.005 0.000 1.079 146 R CB 0.139 30.416 30.300 -0.038 0.000 1.317 146 R HN 0.326 nan 8.270 nan 0.000 0.568 147 N N 1.670 120.378 118.700 0.015 0.000 2.735 147 N HA -0.179 4.561 4.740 0.001 0.000 0.248 147 N C -1.293 174.216 175.510 -0.001 0.000 1.083 147 N CA 0.488 53.546 53.050 0.012 0.000 0.703 147 N CB -0.874 37.627 38.487 0.023 0.000 1.005 147 N HN 0.280 nan 8.380 nan 0.000 0.550 148 N N 0.777 119.473 118.700 -0.006 0.000 2.487 148 N HA 0.191 4.931 4.740 0.001 0.000 0.292 148 N C -0.441 175.058 175.510 -0.017 0.000 1.108 148 N CA -0.354 52.684 53.050 -0.019 0.000 0.956 148 N CB 1.305 39.780 38.487 -0.021 0.000 1.176 148 N HN 0.427 nan 8.380 nan 0.000 0.484 149 Q N 1.252 121.035 119.800 -0.028 0.000 2.290 149 Q HA 0.355 4.696 4.340 0.001 0.000 0.259 149 Q C -1.147 174.811 176.000 -0.070 0.000 0.941 149 Q CA -0.693 55.084 55.803 -0.042 0.000 0.912 149 Q CB 1.051 29.767 28.738 -0.038 0.000 1.244 149 Q HN 0.283 nan 8.270 nan 0.000 0.441 150 V N 6.121 125.961 119.914 -0.124 0.000 2.488 150 V HA 0.267 4.388 4.120 0.001 0.000 0.277 150 V C 0.146 176.049 176.094 -0.318 0.000 1.046 150 V CA -0.093 62.064 62.300 -0.237 0.000 0.986 150 V CB 0.902 32.500 31.823 -0.375 0.000 0.989 150 V HN 0.730 nan 8.190 nan 0.000 0.475 151 I N 5.427 125.837 120.570 -0.267 0.000 2.382 151 I HA 0.371 4.541 4.170 0.001 0.000 0.285 151 I C -0.580 175.368 176.117 -0.281 0.000 1.007 151 I CA -0.327 60.825 61.300 -0.248 0.000 1.142 151 I CB 1.210 39.126 38.000 -0.140 0.000 1.289 151 I HN 0.406 nan 8.210 nan 0.000 0.453 152 F N 5.877 125.749 119.950 -0.130 0.000 2.484 152 F HA 0.248 4.775 4.527 0.000 0.000 0.360 152 F C -0.180 175.464 175.800 -0.259 0.000 1.101 152 F CA 0.273 58.222 58.000 -0.084 0.000 1.251 152 F CB 0.262 39.249 39.000 -0.022 0.000 1.132 152 F HN 0.245 nan 8.300 nan 0.000 0.570 153 Y N 1.483 121.963 120.300 0.299 0.000 2.361 153 Y HA 0.243 4.793 4.550 0.001 0.000 0.337 153 Y C 0.953 176.963 175.900 0.185 0.000 0.965 153 Y CA -0.898 57.313 58.100 0.184 0.000 1.091 153 Y CB 1.602 40.137 38.460 0.125 0.000 1.182 153 Y HN 0.632 nan 8.280 nan 0.000 0.450 154 E N 1.937 122.311 120.200 0.290 0.000 2.112 154 E HA -0.023 4.327 4.350 0.001 0.000 0.190 154 E C -0.578 176.165 176.600 0.238 0.000 0.979 154 E CA 0.864 57.401 56.400 0.228 0.000 0.814 154 E CB 0.276 30.072 29.700 0.161 0.000 0.762 154 E HN 0.261 nan 8.360 nan 0.000 0.460 155 L N 0.738 122.100 121.223 0.232 0.000 2.346 155 L HA 0.141 4.481 4.340 0.001 0.000 0.276 155 L C 1.078 178.032 176.870 0.140 0.000 1.006 155 L CA -0.227 54.724 54.840 0.185 0.000 0.817 155 L CB 1.249 43.392 42.059 0.140 0.000 1.272 155 L HN -0.057 nan 8.230 nan 0.000 0.421 156 I N 0.870 121.534 120.570 0.155 0.000 2.208 156 I HA -0.265 3.905 4.170 0.001 0.000 0.245 156 I C 1.990 178.094 176.117 -0.022 0.000 1.097 156 I CA 1.368 62.728 61.300 0.100 0.000 1.363 156 I CB -0.609 37.548 38.000 0.261 0.000 1.051 156 I HN 0.793 nan 8.210 nan 0.000 0.413 157 Q N 0.789 120.600 119.800 0.018 0.000 2.077 157 Q HA -0.147 4.193 4.340 0.001 0.000 0.206 157 Q C 0.815 176.713 176.000 -0.170 0.000 0.989 157 Q CA 1.039 56.762 55.803 -0.133 0.000 0.853 157 Q CB -0.394 28.223 28.738 -0.202 0.000 0.907 157 Q HN 0.492 nan 8.270 nan 0.000 0.418 161 L N 0.787 121.915 121.223 -0.158 0.000 2.141 161 L HA -0.019 4.321 4.340 0.001 0.000 0.209 161 L C 2.390 179.230 176.870 -0.050 0.000 1.094 161 L CA 1.769 56.566 54.840 -0.072 0.000 0.763 161 L CB -0.650 41.373 42.059 -0.061 0.000 0.908 161 L HN 0.434 nan 8.230 nan 0.000 0.437 162 G N -0.150 108.584 108.800 -0.110 0.000 2.498 162 G HA2 -0.201 3.759 3.960 0.001 0.000 0.219 162 G HA3 -0.201 3.759 3.960 0.001 0.000 0.219 162 G C 1.370 176.283 174.900 0.021 0.000 1.119 162 G CA 0.282 45.376 45.100 -0.010 0.000 0.766 162 G HN 0.166 nan 8.290 nan 0.000 0.552 163 L N 0.544 121.768 121.223 0.002 0.000 2.552 163 L HA 0.212 4.552 4.340 0.001 0.000 0.227 163 L C 2.117 179.002 176.870 0.026 0.000 1.146 163 L CA 1.092 55.960 54.840 0.048 0.000 0.858 163 L CB 0.376 42.516 42.059 0.134 0.000 0.969 163 L HN 0.097 nan 8.230 nan 0.000 0.451 164 S N -0.970 114.734 115.700 0.007 0.000 2.632 164 S HA 0.107 4.578 4.470 0.001 0.000 0.237 164 S C 0.888 175.486 174.600 -0.003 0.000 1.037 164 S CA -0.031 58.160 58.200 -0.015 0.000 1.009 164 S CB 0.083 63.255 63.200 -0.046 0.000 0.974 164 S HN 0.558 nan 8.310 nan 0.000 0.544 165 N N 1.657 120.365 118.700 0.013 0.000 2.328 165 N HA 0.219 4.959 4.740 0.001 0.000 0.247 165 N C -0.248 175.280 175.510 0.030 0.000 1.165 165 N CA -0.363 52.699 53.050 0.021 0.000 0.873 165 N CB -1.039 37.465 38.487 0.029 0.000 1.125 165 N HN 0.213 nan 8.380 nan 0.000 0.513 166 N N -0.533 118.183 118.700 0.027 0.000 2.714 166 N HA -0.259 4.482 4.740 0.001 0.000 0.250 166 N C 0.330 175.866 175.510 0.043 0.000 1.117 166 N CA 0.673 53.739 53.050 0.027 0.000 0.719 166 N CB -0.577 37.921 38.487 0.018 0.000 1.081 166 N HN 0.554 nan 8.380 nan 0.000 0.557 167 Q N -0.193 119.650 119.800 0.072 0.000 2.165 167 Q HA 0.089 4.430 4.340 0.001 0.000 0.197 167 Q C 0.802 176.868 176.000 0.110 0.000 0.952 167 Q CA 1.259 57.126 55.803 0.107 0.000 0.848 167 Q CB 0.611 29.467 28.738 0.195 0.000 0.931 167 Q HN 0.380 nan 8.270 nan 0.000 0.470 168 V N -2.851 117.133 119.914 0.115 0.000 3.078 168 V HA 0.314 4.434 4.120 0.001 0.000 0.311 168 V C -0.341 175.788 176.094 0.058 0.000 1.138 168 V CA -0.889 61.470 62.300 0.099 0.000 1.007 168 V CB 1.973 33.896 31.823 0.167 0.000 1.045 168 V HN -0.033 nan 8.190 nan 0.000 0.432 169 D N 1.329 121.750 120.400 0.035 0.000 2.289 169 D HA 0.457 5.098 4.640 0.001 0.000 0.207 169 D C 0.663 176.982 176.300 0.030 0.000 0.966 169 D CA 1.795 55.802 54.000 0.013 0.000 0.868 169 D CB 1.252 42.037 40.800 -0.025 0.000 0.943 169 D HN 1.061 nan 8.370 nan 0.000 0.514 170 A N -0.578 122.277 122.820 0.057 0.000 2.515 170 A HA 0.552 4.872 4.320 0.001 0.000 0.292 170 A C -1.295 176.356 177.584 0.111 0.000 1.065 170 A CA -0.552 51.538 52.037 0.089 0.000 0.641 170 A CB 1.099 20.155 19.000 0.093 0.000 1.306 170 A HN -0.069 nan 8.150 nan 0.000 0.441 171 S N -0.825 114.944 115.700 0.114 0.000 2.569 171 S HA 0.768 5.238 4.470 0.001 0.000 0.280 171 S C -0.987 173.611 174.600 -0.004 0.000 1.111 171 S CA -0.447 57.791 58.200 0.062 0.000 0.887 171 S CB 1.662 64.849 63.200 -0.022 0.000 1.095 171 S HN 1.296 nan 8.310 nan 0.000 0.476 175 Y N 2.484 122.873 120.300 0.149 0.000 2.030 175 Y HA -0.282 4.268 4.550 0.000 0.000 0.274 175 Y C 1.956 177.924 175.900 0.114 0.000 1.153 175 Y CA 2.083 60.241 58.100 0.096 0.000 1.115 175 Y CB 0.158 38.664 38.460 0.076 0.000 0.969 175 Y HN 0.346 nan 8.280 nan 0.000 0.488 176 E N 0.394 120.565 120.200 -0.049 0.000 2.171 176 E HA -0.229 4.121 4.350 0.001 0.000 0.197 176 E C 2.346 178.877 176.600 -0.114 0.000 0.997 176 E CA 1.178 57.456 56.400 -0.202 0.000 0.810 176 E CB -0.751 28.845 29.700 -0.173 0.000 0.738 176 E HN 0.621 nan 8.360 nan 0.000 0.467 177 A N 1.342 124.200 122.820 0.064 0.000 1.872 177 A HA 0.016 4.337 4.320 0.001 0.000 0.214 177 A C 2.441 180.119 177.584 0.157 0.000 1.187 177 A CA 1.823 53.921 52.037 0.102 0.000 0.614 177 A CB -0.573 18.570 19.000 0.238 0.000 0.826 177 A HN 0.268 nan 8.150 nan 0.000 0.442 178 A N -0.028 122.849 122.820 0.096 0.000 1.902 178 A HA -0.187 4.133 4.320 0.001 0.000 0.217 178 A C 2.134 179.724 177.584 0.011 0.000 1.181 178 A CA 2.081 54.168 52.037 0.083 0.000 0.623 178 A CB -0.484 18.536 19.000 0.034 0.000 0.818 178 A HN 0.566 nan 8.150 nan 0.000 0.443 179 K N -1.739 118.564 120.400 -0.161 0.000 2.057 179 K HA -0.220 4.100 4.320 0.001 0.000 0.207 179 K C 1.917 178.436 176.600 -0.134 0.000 1.049 179 K CA 1.768 57.925 56.287 -0.216 0.000 0.931 179 K CB -0.409 31.806 32.500 -0.474 0.000 0.714 179 K HN 0.531 nan 8.250 nan 0.000 0.440 180 Y N 0.058 120.199 120.300 -0.265 0.000 2.097 180 Y HA -0.165 4.385 4.550 0.000 0.000 0.282 180 Y C 0.398 176.063 175.900 -0.391 0.000 1.152 180 Y CA 1.306 59.180 58.100 -0.377 0.000 1.136 180 Y CB -0.246 37.892 38.460 -0.536 0.000 0.975 180 Y HN 0.094 nan 8.280 nan 0.000 0.498 184 S N -0.209 115.064 115.700 -0.712 0.000 2.495 184 S HA 0.537 5.008 4.470 0.001 0.000 0.273 184 S C -0.048 174.373 174.600 -0.299 0.000 1.156 184 S CA -0.105 57.754 58.200 -0.568 0.000 1.032 184 S CB 0.209 63.011 63.200 -0.664 0.000 1.160 184 S HN 0.557 nan 8.310 nan 0.000 0.489 185 E N 1.361 121.518 120.200 -0.071 0.000 3.487 185 E HA -0.144 4.206 4.350 0.001 0.000 0.335 185 E C -2.507 174.140 176.600 0.079 0.000 1.700 185 E CA 0.216 56.654 56.400 0.064 0.000 1.219 185 E CB -0.179 29.603 29.700 0.137 0.000 0.671 185 E HN 0.156 nan 8.360 nan 0.000 0.348 186 P HA 0.072 nan 4.420 nan 0.000 0.198 186 P C 0.529 177.953 177.300 0.207 0.000 1.161 186 P CA 0.252 63.439 63.100 0.146 0.000 0.883 186 P CB -0.061 31.723 31.700 0.141 0.000 0.725 187 Y N -0.882 119.458 120.300 0.065 0.000 2.452 187 Y HA 0.663 5.214 4.550 0.001 0.000 0.262 187 Y C -0.306 175.647 175.900 0.089 0.000 1.089 187 Y CA -0.152 57.981 58.100 0.054 0.000 1.262 187 Y CB 0.506 38.984 38.460 0.031 0.000 1.236 187 Y HN -0.057 nan 8.280 nan 0.000 0.512 188 A N 0.577 123.465 122.820 0.114 0.000 3.005 188 A HA 0.320 4.640 4.320 0.001 0.000 0.308 188 A C -1.501 176.126 177.584 0.072 0.000 1.173 188 A CA -0.580 51.467 52.037 0.016 0.000 0.796 188 A CB -1.655 17.314 19.000 -0.051 0.000 1.325 188 A HN 0.316 nan 8.150 nan 0.000 0.467 189 Y N 0.845 121.123 120.300 -0.037 0.000 2.790 189 Y HA 0.360 4.910 4.550 0.001 0.000 0.348 189 Y C 0.781 176.671 175.900 -0.018 0.000 1.183 189 Y CA 0.110 58.201 58.100 -0.016 0.000 2.002 189 Y CB -0.645 37.808 38.460 -0.012 0.000 2.086 189 Y HN 0.668 nan 8.280 nan 0.000 0.412 190 K N -0.562 119.781 120.400 -0.095 0.000 2.765 190 K HA 0.163 4.483 4.320 0.001 0.000 0.168 190 K C 0.521 177.088 176.600 -0.055 0.000 1.849 190 K CA 0.077 56.291 56.287 -0.122 0.000 1.350 190 K CB -0.622 31.749 32.500 -0.214 0.000 2.021 190 K HN 0.417 nan 8.250 nan 0.000 0.603 191 L N 1.176 122.376 121.223 -0.038 0.000 2.418 191 L HA 0.301 4.641 4.340 0.001 0.000 0.218 191 L C 2.134 179.008 176.870 0.007 0.000 1.125 191 L CA 0.848 55.679 54.840 -0.014 0.000 0.835 191 L CB 0.119 42.174 42.059 -0.007 0.000 0.953 191 L HN 0.360 nan 8.230 nan 0.000 0.454 192 I N -1.851 118.733 120.570 0.023 0.000 4.530 192 I HA 0.353 4.524 4.170 0.001 0.000 0.318 192 I C 0.796 176.935 176.117 0.037 0.000 1.257 192 I CA 0.585 61.905 61.300 0.033 0.000 1.301 192 I CB 1.201 39.230 38.000 0.048 0.000 1.297 192 I HN 0.217 nan 8.210 nan 0.000 0.451 193 G N 1.445 110.277 108.800 0.054 0.000 2.331 193 G HA2 -0.000 3.960 3.960 0.001 0.000 0.479 193 G HA3 -0.000 3.960 3.960 0.001 0.000 0.479 193 G C -1.349 173.623 174.900 0.120 0.000 1.262 193 G CA -0.649 44.490 45.100 0.066 0.000 1.029 193 G HN 0.186 nan 8.290 nan 0.000 0.487 194 K N -0.822 119.639 120.400 0.103 0.000 2.208 194 K HA 0.788 5.109 4.320 0.001 0.000 0.241 194 K C 0.606 177.219 176.600 0.021 0.000 1.087 194 K CA -0.606 55.747 56.287 0.110 0.000 0.883 194 K CB 2.297 34.892 32.500 0.159 0.000 1.360 194 K HN 0.553 nan 8.250 nan 0.000 0.496 195 K N -0.542 119.843 120.400 -0.024 0.000 2.782 195 K HA 0.155 4.475 4.320 0.001 0.000 0.193 195 K C -0.729 175.703 176.600 -0.279 0.000 1.592 195 K CA 0.055 56.231 56.287 -0.184 0.000 1.247 195 K CB 0.640 32.961 32.500 -0.298 0.000 1.691 195 K HN 0.387 nan 8.250 nan 0.000 0.605 196 Y N 2.216 122.540 120.300 0.039 0.000 2.457 196 Y HA 0.370 4.920 4.550 0.000 0.000 0.333 196 Y C -0.407 175.523 175.900 0.050 0.000 1.119 196 Y CA -0.512 57.614 58.100 0.042 0.000 1.143 196 Y CB 1.604 40.101 38.460 0.062 0.000 1.230 196 Y HN -0.051 nan 8.280 nan 0.000 0.469 197 K N 1.815 122.358 120.400 0.237 0.000 2.508 197 K HA 0.707 5.027 4.320 0.001 0.000 0.260 197 K C -1.940 174.757 176.600 0.162 0.000 0.949 197 K CA -0.817 55.567 56.287 0.162 0.000 0.834 197 K CB 1.792 34.362 32.500 0.117 0.000 1.365 197 K HN 0.593 nan 8.250 nan 0.000 0.437 198 L N 2.385 123.695 121.223 0.145 0.000 2.334 198 L HA 0.420 4.761 4.340 0.001 0.000 0.277 198 L C -0.329 176.640 176.870 0.165 0.000 1.075 198 L CA -1.233 53.702 54.840 0.158 0.000 0.804 198 L CB 0.944 43.098 42.059 0.158 0.000 1.174 198 L HN 0.529 nan 8.230 nan 0.000 0.438 199 I N 2.360 123.052 120.570 0.204 0.000 2.382 199 I HA 0.537 4.707 4.170 0.001 0.000 0.286 199 I C 0.640 176.934 176.117 0.295 0.000 1.002 199 I CA -0.086 61.340 61.300 0.210 0.000 1.135 199 I CB 0.548 38.650 38.000 0.170 0.000 1.288 199 I HN 0.816 nan 8.210 nan 0.000 0.448 200 G N 6.828 115.776 108.800 0.247 0.000 2.828 200 G HA2 -0.190 3.770 3.960 0.001 0.000 0.463 200 G HA3 -0.190 3.770 3.960 0.001 0.000 0.463 200 G C -0.333 174.644 174.900 0.128 0.000 1.394 200 G CA -0.755 44.475 45.100 0.216 0.000 0.862 200 G HN 0.589 nan 8.290 nan 0.000 0.540 201 K N 0.471 120.877 120.400 0.010 0.000 2.090 201 K HA 0.406 4.726 4.320 0.001 0.000 0.250 201 K C 0.960 177.545 176.600 -0.025 0.000 1.004 201 K CA -0.323 55.956 56.287 -0.014 0.000 0.919 201 K CB 0.872 33.326 32.500 -0.077 0.000 1.045 201 K HN 0.807 nan 8.250 nan 0.000 0.471 202 K N 0.993 121.340 120.400 -0.090 0.000 2.414 202 K HA 0.121 4.441 4.320 0.001 0.000 0.272 202 K C -0.530 175.996 176.600 -0.123 0.000 0.993 202 K CA 0.198 56.402 56.287 -0.137 0.000 0.964 202 K CB 0.217 32.410 32.500 -0.512 0.000 0.925 202 K HN 0.392 nan 8.250 nan 0.000 0.487 203 I N 1.833 122.357 120.570 -0.075 0.000 2.362 203 I HA 0.053 4.223 4.170 0.001 0.000 0.289 203 I C 0.084 176.168 176.117 -0.055 0.000 0.994 203 I CA -0.814 60.451 61.300 -0.058 0.000 1.158 203 I CB 1.840 39.840 38.000 0.001 0.000 1.315 203 I HN 0.703 nan 8.210 nan 0.000 0.451 204 S N 6.447 122.106 115.700 -0.068 0.000 2.537 204 S HA 0.414 4.884 4.470 0.001 0.000 0.286 204 S C -0.559 174.018 174.600 -0.038 0.000 1.299 204 S CA 0.022 58.180 58.200 -0.070 0.000 1.067 204 S CB 0.126 63.281 63.200 -0.076 0.000 0.864 204 S HN 0.446 nan 8.310 nan 0.000 0.494 205 I N 4.539 125.080 120.570 -0.047 0.000 2.680 205 I HA 0.656 4.826 4.170 0.001 0.000 0.291 205 I C 0.064 176.127 176.117 -0.090 0.000 1.244 205 I CA 1.091 62.380 61.300 -0.020 0.000 1.042 205 I CB 1.251 39.303 38.000 0.087 0.000 1.277 205 I HN 1.030 nan 8.210 nan 0.000 0.423 206 G N 5.645 114.391 108.800 -0.091 0.000 2.752 206 G HA2 -0.202 3.758 3.960 0.001 0.000 0.234 206 G HA3 -0.202 3.758 3.960 0.001 0.000 0.234 206 G C -0.107 174.689 174.900 -0.174 0.000 1.367 206 G CA 0.249 45.262 45.100 -0.144 0.000 0.879 206 G HN 0.796 nan 8.290 nan 0.000 0.563 207 E N 0.866 120.938 120.200 -0.214 0.000 2.651 207 E HA 0.473 4.824 4.350 0.001 0.000 0.213 207 E C 0.720 177.174 176.600 -0.243 0.000 1.028 207 E CA 0.359 56.641 56.400 -0.198 0.000 1.183 207 E CB 0.279 29.884 29.700 -0.158 0.000 1.188 207 E HN 1.883 nan 8.360 nan 0.000 0.444 208 G N 0.681 109.285 108.800 -0.326 0.000 2.587 208 G HA2 -0.211 3.749 3.960 0.001 0.000 0.686 208 G HA3 -0.211 3.749 3.960 0.001 0.000 0.686 208 G C -1.151 173.484 174.900 -0.442 0.000 1.236 208 G CA -1.153 43.719 45.100 -0.380 0.000 0.820 208 G HN 0.088 nan 8.290 nan 0.000 0.645 209 Y N 0.532 120.626 120.300 -0.344 0.000 2.319 209 Y HA 0.687 5.238 4.550 0.000 0.000 0.328 209 Y C 1.076 176.544 175.900 -0.720 0.000 1.133 209 Y CA 0.243 58.045 58.100 -0.496 0.000 1.265 209 Y CB 1.803 39.932 38.460 -0.551 0.000 1.218 209 Y HN 0.973 nan 8.280 nan 0.000 0.508 210 S N 2.713 118.320 115.700 -0.155 0.000 2.638 210 S HA 0.713 5.183 4.470 0.001 0.000 0.274 210 S C -0.816 174.045 174.600 0.436 0.000 1.157 210 S CA -0.719 57.552 58.200 0.119 0.000 0.826 210 S CB 0.708 63.989 63.200 0.135 0.000 1.139 210 S HN 0.505 nan 8.310 nan 0.000 0.474 214 N N 0.553 119.309 118.700 0.093 0.000 2.513 214 N HA 0.422 5.162 4.740 0.001 0.000 0.274 214 N C -2.034 173.513 175.510 0.060 0.000 1.189 214 N CA -1.304 51.810 53.050 0.107 0.000 0.975 214 N CB 0.966 39.487 38.487 0.056 0.000 1.157 214 N HN 0.336 nan 8.380 nan 0.000 0.465 215 P HA -0.200 nan 4.420 nan 0.000 0.217 215 P C 0.032 177.437 177.300 0.175 0.000 1.151 215 P CA 1.297 64.449 63.100 0.087 0.000 0.849 215 P CB 0.030 31.754 31.700 0.040 0.000 0.787 216 D N -1.614 118.849 120.400 0.104 0.000 2.363 216 D HA -0.111 4.529 4.640 0.001 0.000 0.226 216 D C 0.968 177.174 176.300 -0.157 0.000 1.020 216 D CA 0.482 54.531 54.000 0.082 0.000 0.892 216 D CB -0.997 39.818 40.800 0.026 0.000 0.900 216 D HN 0.261 nan 8.370 nan 0.000 0.531 217 Q N -0.109 119.634 119.800 -0.095 0.000 2.211 217 Q HA 0.149 4.490 4.340 0.001 0.000 0.231 217 Q C 0.346 176.245 176.000 -0.167 0.000 0.865 217 Q CA -0.401 55.292 55.803 -0.182 0.000 0.997 217 Q CB -0.181 28.509 28.738 -0.079 0.000 1.101 217 Q HN 0.528 nan 8.270 nan 0.000 0.468 218 F N -2.660 117.292 119.950 0.003 0.000 2.269 218 F HA -0.138 4.389 4.527 0.000 0.000 0.301 218 F C 1.596 177.401 175.800 0.009 0.000 1.082 218 F CA 0.493 58.498 58.000 0.008 0.000 1.360 218 F CB -0.819 38.186 39.000 0.008 0.000 1.041 218 F HN -0.131 nan 8.300 nan 0.000 0.512 219 V N 1.072 120.760 119.914 -0.376 0.000 2.307 219 V HA -0.250 3.870 4.120 0.001 0.000 0.245 219 V C 2.528 178.587 176.094 -0.058 0.000 1.045 219 V CA 1.785 64.009 62.300 -0.127 0.000 1.024 219 V CB -0.720 30.958 31.823 -0.242 0.000 0.651 219 V HN 0.480 nan 8.190 nan 0.000 0.449 220 L N -0.155 121.007 121.223 -0.101 0.000 2.046 220 L HA -0.119 4.221 4.340 0.001 0.000 0.208 220 L C 2.214 179.081 176.870 -0.004 0.000 1.077 220 L CA 1.921 56.730 54.840 -0.051 0.000 0.747 220 L CB -0.610 41.409 42.059 -0.066 0.000 0.896 220 L HN 0.146 nan 8.230 nan 0.000 0.432 221 I N -0.214 120.368 120.570 0.021 0.000 2.286 221 I HA -0.270 3.900 4.170 0.001 0.000 0.248 221 I C 2.421 178.581 176.117 0.072 0.000 1.115 221 I CA 1.325 62.661 61.300 0.060 0.000 1.392 221 I CB -1.091 36.963 38.000 0.090 0.000 1.065 221 I HN 0.375 nan 8.210 nan 0.000 0.418 222 K N 0.809 121.258 120.400 0.082 0.000 2.097 222 K HA -0.161 4.160 4.320 0.001 0.000 0.206 222 K C 2.087 178.715 176.600 0.047 0.000 1.049 222 K CA 1.137 57.469 56.287 0.076 0.000 0.933 222 K CB -0.066 32.492 32.500 0.097 0.000 0.717 222 K HN 0.305 nan 8.250 nan 0.000 0.442 223 K N 0.782 121.199 120.400 0.030 0.000 2.057 223 K HA -0.080 4.241 4.320 0.001 0.000 0.207 223 K C 2.082 178.689 176.600 0.012 0.000 1.049 223 K CA 1.190 57.483 56.287 0.010 0.000 0.931 223 K CB -0.119 32.375 32.500 -0.009 0.000 0.714 223 K HN 0.106 nan 8.250 nan 0.000 0.440 224 I N 1.728 122.313 120.570 0.024 0.000 2.286 224 I HA -0.282 3.888 4.170 0.001 0.000 0.248 224 I C 1.716 177.863 176.117 0.050 0.000 1.115 224 I CA 0.938 62.260 61.300 0.036 0.000 1.392 224 I CB -0.348 37.682 38.000 0.051 0.000 1.065 224 I HN 0.194 nan 8.210 nan 0.000 0.418 225 N N 1.175 119.908 118.700 0.056 0.000 2.166 225 N HA -0.158 4.582 4.740 0.001 0.000 0.186 225 N C 1.722 177.254 175.510 0.037 0.000 1.019 225 N CA 1.211 54.294 53.050 0.056 0.000 0.856 225 N CB -0.206 38.316 38.487 0.059 0.000 0.993 225 N HN 0.395 nan 8.380 nan 0.000 0.426 226 K N 0.278 120.695 120.400 0.028 0.000 2.097 226 K HA 0.038 4.358 4.320 0.001 0.000 0.205 226 K C 1.712 178.321 176.600 0.015 0.000 1.050 226 K CA 0.534 56.831 56.287 0.017 0.000 0.938 226 K CB 0.096 32.602 32.500 0.010 0.000 0.718 226 K HN 0.092 nan 8.250 nan 0.000 0.442 227 I N 1.353 121.932 120.570 0.016 0.000 2.315 227 I HA -0.208 3.962 4.170 0.001 0.000 0.248 227 I C 2.187 178.327 176.117 0.038 0.000 1.117 227 I CA 1.276 62.586 61.300 0.017 0.000 1.404 227 I CB -0.868 37.138 38.000 0.010 0.000 1.071 227 I HN 0.167 nan 8.210 nan 0.000 0.419 228 L N -0.017 121.233 121.223 0.046 0.000 2.046 228 L HA -0.208 4.132 4.340 0.001 0.000 0.208 228 L C 2.615 179.496 176.870 0.018 0.000 1.077 228 L CA 1.213 56.085 54.840 0.052 0.000 0.747 228 L CB -0.453 41.644 42.059 0.063 0.000 0.896 228 L HN 0.186 nan 8.230 nan 0.000 0.432 229 L N -0.680 120.549 121.223 0.010 0.000 2.083 229 L HA -0.149 4.192 4.340 0.001 0.000 0.209 229 L C 1.313 178.192 176.870 0.015 0.000 1.083 229 L CA 0.775 55.614 54.840 -0.001 0.000 0.752 229 L CB -0.408 41.652 42.059 0.002 0.000 0.899 229 L HN 0.301 nan 8.230 nan 0.000 0.433 233 A N 1.935 124.788 122.820 0.056 0.000 1.968 233 A HA -0.135 4.185 4.320 0.001 0.000 0.217 233 A C 1.675 179.295 177.584 0.059 0.000 1.169 233 A CA 1.956 54.022 52.037 0.048 0.000 0.638 233 A CB -0.352 18.668 19.000 0.033 0.000 0.812 233 A HN 0.283 nan 8.150 nan 0.000 0.446 234 D N -2.954 117.488 120.400 0.071 0.000 2.340 234 D HA 0.327 4.967 4.640 0.001 0.000 0.217 234 D C 1.102 177.451 176.300 0.082 0.000 1.081 234 D CA 0.844 54.885 54.000 0.069 0.000 0.842 234 D CB -0.219 40.618 40.800 0.061 0.000 0.934 234 D HN 0.665 nan 8.370 nan 0.000 0.511 235 G N -0.455 108.409 108.800 0.108 0.000 2.217 235 G HA2 -0.373 3.587 3.960 0.001 0.000 0.246 235 G HA3 -0.373 3.587 3.960 0.001 0.000 0.246 235 G C 1.303 176.286 174.900 0.138 0.000 0.990 235 G CA 0.583 45.755 45.100 0.120 0.000 0.627 235 G HN 0.347 nan 8.290 nan 0.000 0.522 236 T N -0.290 114.349 114.554 0.142 0.000 2.746 236 T HA -0.132 4.218 4.350 0.001 0.000 0.267 236 T C 1.789 176.602 174.700 0.188 0.000 1.039 236 T CA 1.950 64.135 62.100 0.141 0.000 1.142 236 T CB -0.246 68.697 68.868 0.126 0.000 0.866 236 T HN 0.612 nan 8.240 nan 0.000 0.444 237 Y N 1.502 121.884 120.300 0.137 0.000 2.163 237 Y HA -0.078 4.472 4.550 0.000 0.000 0.288 237 Y C 2.170 178.225 175.900 0.259 0.000 1.136 237 Y CA 0.923 59.143 58.100 0.200 0.000 1.147 237 Y CB -0.534 38.030 38.460 0.174 0.000 0.987 237 Y HN 0.078 nan 8.280 nan 0.000 0.509 238 L N 1.244 122.593 121.223 0.211 0.000 2.042 238 L HA -0.199 4.141 4.340 0.001 0.000 0.210 238 L C 2.641 179.578 176.870 0.112 0.000 1.076 238 L CA 2.149 57.071 54.840 0.136 0.000 0.749 238 L CB -0.965 41.204 42.059 0.183 0.000 0.893 238 L HN 0.309 nan 8.230 nan 0.000 0.432 239 R N -1.036 119.527 120.500 0.105 0.000 2.083 239 R HA -0.204 4.137 4.340 0.001 0.000 0.237 239 R C 2.294 178.646 176.300 0.086 0.000 1.137 239 R CA 2.003 58.153 56.100 0.084 0.000 0.951 239 R CB -0.503 29.841 30.300 0.073 0.000 0.851 239 R HN 0.412 nan 8.270 nan 0.000 0.434 240 L N 0.089 121.381 121.223 0.114 0.000 2.017 240 L HA -0.173 4.167 4.340 0.001 0.000 0.208 240 L C 2.059 179.105 176.870 0.294 0.000 1.073 240 L CA 1.776 56.737 54.840 0.202 0.000 0.745 240 L CB -0.879 41.302 42.059 0.203 0.000 0.894 240 L HN 0.255 nan 8.230 nan 0.000 0.432 241 Y N -0.278 120.053 120.300 0.050 0.000 2.128 241 Y HA -0.272 4.278 4.550 0.001 0.000 0.284 241 Y C 2.601 178.510 175.900 0.016 0.000 1.154 241 Y CA 2.100 60.196 58.100 -0.007 0.000 1.149 241 Y CB -0.390 37.922 38.460 -0.246 0.000 0.976 241 Y HN 0.250 nan 8.280 nan 0.000 0.505 242 S N 0.027 115.810 115.700 0.138 0.000 2.382 242 S HA -0.238 4.232 4.470 0.001 0.000 0.228 242 S C 1.907 176.438 174.600 -0.115 0.000 1.027 242 S CA 1.357 59.582 58.200 0.042 0.000 0.991 242 S CB -0.427 62.829 63.200 0.094 0.000 0.823 242 S HN 0.615 nan 8.310 nan 0.000 0.469 243 E N -0.391 119.734 120.200 -0.126 0.000 2.160 243 E HA -0.189 4.162 4.350 0.001 0.000 0.195 243 E C 1.189 177.488 176.600 -0.502 0.000 0.991 243 E CA 1.144 57.385 56.400 -0.266 0.000 0.810 243 E CB -0.030 29.520 29.700 -0.250 0.000 0.742 243 E HN 0.659 nan 8.360 nan 0.000 0.466 244 Y N -1.719 118.249 120.300 -0.552 0.000 2.522 244 Y HA 0.167 4.718 4.550 0.000 0.000 0.277 244 Y C 0.406 175.626 175.900 -1.133 0.000 1.104 244 Y CA 0.007 57.539 58.100 -0.947 0.000 1.260 244 Y CB 0.531 38.121 38.460 -1.450 0.000 1.151 244 Y HN -0.088 nan 8.280 nan 0.000 0.539 245 F N 0.000 119.713 119.950 -0.395 0.000 2.286 245 F HA 0.000 4.527 4.527 0.000 0.000 0.279 245 F CA 0.000 57.733 58.000 -0.446 0.000 1.383 245 F CB 0.000 38.504 39.000 -0.827 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574