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 3cmc_1_O DATA FIRST_RESID 0 DATA SEQUENCE AVKVGINGFG RIGRNVFRAA LKNPDIEVVA VNDLTXDANT LAHLLKYDSV DATA SEQUENCE HGRLDAEVSV NGNNLVVNGK EIIVKAERDP ENLAWGEIGV DIVVESTGRF DATA SEQUENCE TKREDAAKHL EAGAKKVIIS APKNEDITIV MGVNQDKYPK AHHVISNASC DATA SEQUENCE TTNCLAPFAK VLHEQFGIVR GMMTTVHSYT NDQRILDLPX HKDLRRARAA DATA SEQUENCE AESIIPTTTG AAKAVALVLP ELKGKLNGMA MRVPTPNVSV VDLVAELEKE DATA SEQUENCE VTVEEVNAAL KAAAEGELKG ILAYSEEPLV SRDYNGSTVS STIDALSTMV DATA SEQUENCE IDGKMVKVVS WYDNETGYSH RVVDLAAYIA SKGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.567 177.584 -0.029 0.000 1.274 0 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 0 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 1 V N 3.124 123.017 119.914 -0.036 0.000 2.555 1 V HA 0.361 4.484 4.120 0.004 0.000 0.286 1 V C -0.181 175.888 176.094 -0.042 0.000 1.044 1 V CA -0.083 62.194 62.300 -0.038 0.000 1.026 1 V CB 0.689 32.486 31.823 -0.044 0.000 0.981 1 V HN 0.456 nan 8.190 nan 0.000 0.480 2 K N 5.361 125.740 120.400 -0.036 0.000 2.339 2 K HA 0.481 4.804 4.320 0.004 0.000 0.286 2 K C -0.816 175.744 176.600 -0.067 0.000 1.050 2 K CA -0.310 55.957 56.287 -0.033 0.000 0.956 2 K CB 1.478 33.973 32.500 -0.008 0.000 0.990 2 K HN 0.563 nan 8.250 nan 0.000 0.475 3 V N 1.641 121.511 119.914 -0.074 0.000 2.715 3 V HA 0.560 4.682 4.120 0.004 0.000 0.310 3 V C 0.306 176.312 176.094 -0.146 0.000 1.054 3 V CA -0.858 61.364 62.300 -0.129 0.000 0.928 3 V CB 2.061 33.823 31.823 -0.100 0.000 1.007 3 V HN 0.935 nan 8.190 nan 0.000 0.437 4 G N 2.980 111.577 108.800 -0.338 0.000 2.495 4 G HA2 0.755 4.718 3.960 0.004 0.000 0.318 4 G HA3 0.755 4.718 3.960 0.004 0.000 0.318 4 G C -1.207 173.493 174.900 -0.334 0.000 1.257 4 G CA -0.554 44.290 45.100 -0.428 0.000 0.962 4 G HN 0.585 nan 8.290 nan 0.000 0.483 5 I N 1.720 122.273 120.570 -0.028 0.000 2.355 5 I HA 0.201 4.373 4.170 0.004 0.000 0.288 5 I C -0.569 175.673 176.117 0.210 0.000 0.999 5 I CA -0.823 60.530 61.300 0.087 0.000 1.163 5 I CB 1.950 40.102 38.000 0.254 0.000 1.316 5 I HN 0.303 nan 8.210 nan 0.000 0.454 6 N N 4.995 123.809 118.700 0.189 0.000 2.485 6 N HA 0.563 5.306 4.740 0.004 0.000 0.243 6 N C -0.191 175.495 175.510 0.292 0.000 0.987 6 N CA 0.142 53.392 53.050 0.334 0.000 0.940 6 N CB 1.111 39.848 38.487 0.416 0.000 1.122 6 N HN 0.832 nan 8.380 nan 0.000 0.509 7 G N 3.061 112.032 108.800 0.286 0.000 2.721 7 G HA2 -0.191 3.772 3.960 0.004 0.000 0.462 7 G HA3 -0.191 3.772 3.960 0.004 0.000 0.462 7 G C -0.786 174.283 174.900 0.281 0.000 1.062 7 G CA -0.800 44.442 45.100 0.237 0.000 1.233 7 G HN 0.481 nan 8.290 nan 0.000 0.545 8 F N 3.462 123.463 119.950 0.085 0.000 2.640 8 F HA 0.553 5.082 4.527 0.003 0.000 0.331 8 F C 1.065 176.897 175.800 0.053 0.000 1.200 8 F CA -0.162 57.874 58.000 0.060 0.000 1.278 8 F CB -0.067 38.950 39.000 0.029 0.000 1.571 8 F HN 0.564 nan 8.300 nan 0.000 0.576 9 G N 1.420 110.230 108.800 0.017 0.000 3.019 9 G HA2 0.166 4.129 3.960 0.004 0.000 0.152 9 G HA3 0.166 4.129 3.960 0.004 0.000 0.152 9 G C 1.026 175.886 174.900 -0.066 0.000 1.320 9 G CA -0.373 44.713 45.100 -0.023 0.000 1.013 9 G HN 0.107 nan 8.290 nan 0.000 0.593 10 R N -0.495 120.005 120.500 -0.001 0.000 2.083 10 R HA -0.027 4.316 4.340 0.004 0.000 0.237 10 R C 2.359 178.676 176.300 0.029 0.000 1.137 10 R CA 0.886 57.000 56.100 0.022 0.000 0.951 10 R CB -0.958 29.378 30.300 0.060 0.000 0.851 10 R HN 0.371 nan 8.270 nan 0.000 0.434 11 I N -0.146 120.456 120.570 0.053 0.000 2.333 11 I HA -0.045 4.127 4.170 0.004 0.000 0.246 11 I C 2.403 178.563 176.117 0.071 0.000 1.106 11 I CA 1.306 62.662 61.300 0.094 0.000 1.411 11 I CB -1.788 36.295 38.000 0.139 0.000 1.082 11 I HN 0.192 nan 8.210 nan 0.000 0.420 12 G N 1.197 110.031 108.800 0.057 0.000 2.446 12 G HA2 -0.249 3.713 3.960 0.004 0.000 0.217 12 G HA3 -0.249 3.713 3.960 0.004 0.000 0.217 12 G C 1.874 176.747 174.900 -0.044 0.000 1.168 12 G CA 0.438 45.597 45.100 0.097 0.000 0.771 12 G HN 0.316 nan 8.290 nan 0.000 0.551 13 R N -0.122 120.153 120.500 -0.376 0.000 2.092 13 R HA -0.016 4.326 4.340 0.004 0.000 0.231 13 R C 2.381 178.623 176.300 -0.096 0.000 1.119 13 R CA 1.192 56.975 56.100 -0.527 0.000 0.970 13 R CB -0.457 29.443 30.300 -0.666 0.000 0.864 13 R HN 0.450 nan 8.270 nan 0.000 0.440 14 N N 0.209 118.875 118.700 -0.056 0.000 2.142 14 N HA -0.125 4.618 4.740 0.004 0.000 0.186 14 N C 1.727 177.223 175.510 -0.023 0.000 1.023 14 N CA 0.720 53.749 53.050 -0.035 0.000 0.852 14 N CB 0.186 38.661 38.487 -0.019 0.000 0.998 14 N HN -0.082 nan 8.380 nan 0.000 0.424 15 V N 0.514 120.438 119.914 0.016 0.000 2.287 15 V HA -0.245 3.878 4.120 0.004 0.000 0.248 15 V C 1.849 177.954 176.094 0.018 0.000 1.053 15 V CA 1.758 64.053 62.300 -0.008 0.000 1.027 15 V CB -0.772 31.082 31.823 0.051 0.000 0.646 15 V HN 0.371 nan 8.190 nan 0.000 0.447 16 F N 1.013 120.967 119.950 0.007 0.000 2.095 16 F HA -0.215 4.314 4.527 0.003 0.000 0.298 16 F C 2.619 178.416 175.800 -0.006 0.000 1.104 16 F CA 1.881 59.923 58.000 0.069 0.000 1.232 16 F CB -0.240 38.912 39.000 0.253 0.000 0.987 16 F HN -0.028 nan 8.300 nan 0.000 0.475 17 R N 0.055 120.621 120.500 0.110 0.000 2.081 17 R HA -0.129 4.214 4.340 0.004 0.000 0.235 17 R C 2.441 178.650 176.300 -0.151 0.000 1.131 17 R CA 1.173 57.271 56.100 -0.004 0.000 0.960 17 R CB -0.877 29.445 30.300 0.037 0.000 0.856 17 R HN 0.413 nan 8.270 nan 0.000 0.436 18 A N 1.262 123.926 122.820 -0.260 0.000 1.902 18 A HA -0.085 4.237 4.320 0.004 0.000 0.217 18 A C 2.360 179.751 177.584 -0.322 0.000 1.181 18 A CA 1.593 53.333 52.037 -0.496 0.000 0.623 18 A CB -0.529 17.899 19.000 -0.954 0.000 0.818 18 A HN 0.387 nan 8.150 nan 0.000 0.443 19 A N -0.273 122.373 122.820 -0.290 0.000 1.972 19 A HA -0.023 4.299 4.320 0.004 0.000 0.219 19 A C 2.051 179.474 177.584 -0.268 0.000 1.169 19 A CA 1.341 53.221 52.037 -0.263 0.000 0.635 19 A CB -0.586 18.249 19.000 -0.275 0.000 0.810 19 A HN 0.482 nan 8.150 nan 0.000 0.446 20 L N -0.958 120.073 121.223 -0.321 0.000 2.265 20 L HA -0.170 4.173 4.340 0.004 0.000 0.215 20 L C 2.177 178.963 176.870 -0.140 0.000 1.117 20 L CA 1.307 55.995 54.840 -0.253 0.000 0.782 20 L CB -0.267 41.657 42.059 -0.225 0.000 0.914 20 L HN 0.390 nan 8.230 nan 0.000 0.441 21 K N -0.965 119.364 120.400 -0.119 0.000 2.356 21 K HA 0.034 4.356 4.320 0.004 0.000 0.195 21 K C 0.662 177.227 176.600 -0.058 0.000 1.037 21 K CA -0.085 56.165 56.287 -0.063 0.000 1.014 21 K CB 0.123 32.610 32.500 -0.021 0.000 0.815 21 K HN 0.131 nan 8.250 nan 0.000 0.507 22 N N 1.923 120.572 118.700 -0.085 0.000 2.422 22 N HA 0.083 4.826 4.740 0.004 0.000 0.266 22 N C -2.035 173.435 175.510 -0.066 0.000 1.007 22 N CA -1.668 51.341 53.050 -0.069 0.000 0.941 22 N CB 1.603 40.041 38.487 -0.081 0.000 1.115 22 N HN -0.123 nan 8.380 nan 0.000 0.492 23 P HA 0.080 nan 4.420 nan 0.000 0.235 23 P C -0.007 177.268 177.300 -0.041 0.000 1.177 23 P CA 0.614 63.689 63.100 -0.042 0.000 0.785 23 P CB 0.609 32.291 31.700 -0.029 0.000 0.885 24 D N -0.415 119.961 120.400 -0.041 0.000 2.349 24 D HA 0.060 4.703 4.640 0.004 0.000 0.224 24 D C 0.669 176.940 176.300 -0.048 0.000 1.029 24 D CA 0.628 54.604 54.000 -0.039 0.000 0.879 24 D CB 0.449 41.229 40.800 -0.033 0.000 0.906 24 D HN 0.187 nan 8.370 nan 0.000 0.528 25 I N 0.530 121.063 120.570 -0.061 0.000 2.569 25 I HA 0.312 4.484 4.170 0.004 0.000 0.296 25 I C -0.076 175.994 176.117 -0.079 0.000 1.028 25 I CA -0.963 60.293 61.300 -0.074 0.000 1.082 25 I CB 2.240 40.183 38.000 -0.095 0.000 1.264 25 I HN -0.215 nan 8.210 nan 0.000 0.429 26 E N 4.767 124.925 120.200 -0.069 0.000 2.283 26 E HA 0.431 4.783 4.350 0.004 0.000 0.258 26 E C -1.733 174.838 176.600 -0.047 0.000 0.893 26 E CA -0.452 55.910 56.400 -0.063 0.000 0.798 26 E CB 1.958 31.636 29.700 -0.037 0.000 1.242 26 E HN 0.331 nan 8.360 nan 0.000 0.414 27 V N 5.549 125.430 119.914 -0.055 0.000 2.455 27 V HA 0.052 4.175 4.120 0.004 0.000 0.273 27 V C 1.149 177.294 176.094 0.086 0.000 1.045 27 V CA 0.110 62.426 62.300 0.027 0.000 0.976 27 V CB 0.958 32.845 31.823 0.105 0.000 0.993 27 V HN 0.711 nan 8.190 nan 0.000 0.475 28 V N 2.002 121.962 119.914 0.077 0.000 3.661 28 V HA 0.772 4.895 4.120 0.004 0.000 0.271 28 V C 0.554 176.713 176.094 0.109 0.000 1.315 28 V CA 0.646 62.998 62.300 0.088 0.000 1.072 28 V CB 0.144 32.007 31.823 0.067 0.000 0.830 28 V HN 0.880 nan 8.190 nan 0.000 0.443 29 A N 0.392 123.294 122.820 0.136 0.000 2.604 29 A HA 0.844 5.166 4.320 0.004 0.000 0.295 29 A C -0.932 176.736 177.584 0.140 0.000 1.067 29 A CA 0.031 52.162 52.037 0.157 0.000 0.683 29 A CB 2.032 21.219 19.000 0.313 0.000 1.281 29 A HN 1.427 nan 8.150 nan 0.000 0.407 30 V N -0.602 119.321 119.914 0.015 0.000 2.962 30 V HA 0.934 5.057 4.120 0.004 0.000 0.313 30 V C -0.858 175.246 176.094 0.018 0.000 1.099 30 V CA -0.871 61.389 62.300 -0.068 0.000 0.971 30 V CB 1.918 33.352 31.823 -0.650 0.000 1.028 30 V HN 1.095 nan 8.190 nan 0.000 0.430 31 N N 1.601 120.379 118.700 0.130 0.000 2.225 31 N HA 0.670 5.413 4.740 0.004 0.000 0.298 31 N C -1.116 174.483 175.510 0.147 0.000 1.076 31 N CA -0.314 52.806 53.050 0.117 0.000 0.792 31 N CB 2.538 41.127 38.487 0.170 0.000 1.498 31 N HN 1.099 nan 8.380 nan 0.000 0.474 32 D N 1.362 121.828 120.400 0.110 0.000 3.557 32 D HA 0.311 4.953 4.640 0.004 0.000 0.331 32 D C -0.867 175.490 176.300 0.096 0.000 1.442 32 D CA -0.237 53.843 54.000 0.133 0.000 0.971 32 D CB 0.574 41.468 40.800 0.157 0.000 1.423 32 D HN 0.430 nan 8.370 nan 0.000 0.604 33 L N 1.059 122.334 121.223 0.086 0.000 3.218 33 L HA 0.306 4.649 4.340 0.004 0.000 0.279 33 L C 0.342 177.243 176.870 0.052 0.000 1.287 33 L CA 0.058 54.936 54.840 0.064 0.000 1.024 33 L CB 1.239 43.334 42.059 0.060 0.000 1.409 33 L HN 0.188 nan 8.230 nan 0.000 0.580 37 A N 0.493 123.319 122.820 0.010 0.000 1.908 37 A HA -0.222 4.100 4.320 0.004 0.000 0.218 37 A C 1.677 179.281 177.584 0.033 0.000 1.181 37 A CA 1.961 54.001 52.037 0.005 0.000 0.627 37 A CB -0.951 18.044 19.000 -0.008 0.000 0.818 37 A HN 0.563 nan 8.150 nan 0.000 0.445 38 N N -0.216 118.506 118.700 0.037 0.000 2.069 38 N HA -0.119 4.623 4.740 0.004 0.000 0.191 38 N C 1.767 177.332 175.510 0.092 0.000 1.031 38 N CA 2.062 55.145 53.050 0.055 0.000 0.852 38 N CB -0.831 37.678 38.487 0.035 0.000 1.018 38 N HN 0.528 nan 8.380 nan 0.000 0.423 39 T N 1.775 116.379 114.554 0.082 0.000 2.737 39 T HA 0.036 4.388 4.350 0.004 0.000 0.265 39 T C 2.115 176.910 174.700 0.159 0.000 1.038 39 T CA 0.559 62.729 62.100 0.115 0.000 1.144 39 T CB -0.208 68.709 68.868 0.082 0.000 0.866 39 T HN 0.136 nan 8.240 nan 0.000 0.434 40 L N 0.807 122.111 121.223 0.136 0.000 2.046 40 L HA -0.088 4.255 4.340 0.004 0.000 0.208 40 L C 3.092 180.068 176.870 0.176 0.000 1.077 40 L CA 1.227 56.182 54.840 0.191 0.000 0.747 40 L CB -0.770 41.382 42.059 0.154 0.000 0.896 40 L HN 0.255 nan 8.230 nan 0.000 0.432 41 A N -0.407 122.483 122.820 0.117 0.000 1.902 41 A HA -0.304 4.018 4.320 0.004 0.000 0.217 41 A C 2.115 179.767 177.584 0.114 0.000 1.181 41 A CA 2.050 54.140 52.037 0.089 0.000 0.623 41 A CB -0.838 18.204 19.000 0.071 0.000 0.818 41 A HN 0.516 nan 8.150 nan 0.000 0.443 42 H N -0.227 118.896 119.070 0.088 0.000 2.357 42 H HA 0.030 4.589 4.556 0.004 0.000 0.301 42 H C 1.741 177.160 175.328 0.153 0.000 1.082 42 H CA 1.852 57.989 56.048 0.147 0.000 1.342 42 H CB -0.234 29.615 29.762 0.145 0.000 1.389 42 H HN 0.361 nan 8.280 nan 0.000 0.511 43 L N -0.542 120.755 121.223 0.122 0.000 2.083 43 L HA -0.135 4.208 4.340 0.004 0.000 0.209 43 L C 2.334 179.181 176.870 -0.037 0.000 1.083 43 L CA 0.828 55.693 54.840 0.041 0.000 0.752 43 L CB -0.333 41.773 42.059 0.079 0.000 0.899 43 L HN 0.311 nan 8.230 nan 0.000 0.433 44 L N 0.067 121.274 121.223 -0.027 0.000 2.109 44 L HA -0.174 4.168 4.340 0.004 0.000 0.207 44 L C 2.490 179.293 176.870 -0.112 0.000 1.086 44 L CA 1.714 56.510 54.840 -0.072 0.000 0.760 44 L CB -0.477 41.578 42.059 -0.008 0.000 0.910 44 L HN 0.097 nan 8.230 nan 0.000 0.437 45 K N -1.448 118.838 120.400 -0.189 0.000 2.025 45 K HA -0.129 4.193 4.320 0.004 0.000 0.207 45 K C -0.428 175.824 176.600 -0.580 0.000 1.049 45 K CA 1.092 57.124 56.287 -0.426 0.000 0.933 45 K CB -0.040 32.088 32.500 -0.620 0.000 0.714 45 K HN 0.264 nan 8.250 nan 0.000 0.438 46 Y N 0.670 120.864 120.300 -0.176 0.000 2.328 46 Y HA 0.289 4.841 4.550 0.004 0.000 0.333 46 Y C -0.818 175.017 175.900 -0.110 0.000 0.958 46 Y CA -1.379 56.629 58.100 -0.154 0.000 1.167 46 Y CB 1.489 39.803 38.460 -0.245 0.000 1.151 46 Y HN -0.042 nan 8.280 nan 0.000 0.470 47 D N 1.349 121.798 120.400 0.081 0.000 2.502 47 D HA 0.212 4.854 4.640 0.004 0.000 0.249 47 D C 0.148 176.472 176.300 0.040 0.000 1.092 47 D CA -0.156 53.878 54.000 0.056 0.000 0.839 47 D CB 2.005 42.851 40.800 0.077 0.000 1.264 47 D HN 0.549 nan 8.370 nan 0.000 0.511 48 S N 1.788 117.500 115.700 0.020 0.000 2.447 48 S HA -0.072 4.400 4.470 0.004 0.000 0.233 48 S C 1.774 176.337 174.600 -0.061 0.000 1.006 48 S CA 0.438 58.637 58.200 -0.003 0.000 0.957 48 S CB 0.390 63.597 63.200 0.012 0.000 0.773 48 S HN 0.454 nan 8.310 nan 0.000 0.507 49 V N 0.374 120.207 119.914 -0.134 0.000 2.581 49 V HA 0.061 4.183 4.120 0.004 0.000 0.240 49 V C 1.490 177.325 176.094 -0.431 0.000 1.054 49 V CA 0.820 62.916 62.300 -0.340 0.000 1.076 49 V CB -0.354 31.150 31.823 -0.531 0.000 0.748 49 V HN 0.484 nan 8.190 nan 0.000 0.474 50 H N 0.177 119.246 119.070 -0.001 0.000 2.586 50 H HA 0.443 5.001 4.556 0.003 0.000 0.273 50 H C 1.290 176.620 175.328 0.003 0.000 0.997 50 H CA 0.831 56.878 56.048 -0.000 0.000 1.177 50 H CB 0.375 30.141 29.762 0.006 0.000 1.471 50 H HN 0.481 nan 8.280 nan 0.000 0.538 51 G N 1.746 110.589 108.800 0.070 0.000 2.642 51 G HA2 -0.292 3.670 3.960 0.004 0.000 0.231 51 G HA3 -0.292 3.670 3.960 0.004 0.000 0.231 51 G C -0.219 174.716 174.900 0.059 0.000 1.338 51 G CA -0.294 44.843 45.100 0.061 0.000 0.883 51 G HN 0.451 nan 8.290 nan 0.000 0.570 52 R N -0.482 120.044 120.500 0.045 0.000 2.491 52 R HA 0.524 4.867 4.340 0.004 0.000 0.283 52 R C 0.436 176.712 176.300 -0.040 0.000 1.072 52 R CA -0.491 55.595 56.100 -0.022 0.000 1.048 52 R CB 0.457 30.753 30.300 -0.007 0.000 0.983 52 R HN 1.225 nan 8.270 nan 0.000 0.450 53 L N 3.351 124.518 121.223 -0.094 0.000 2.513 53 L HA 0.105 4.447 4.340 0.004 0.000 0.272 53 L C -0.205 176.649 176.870 -0.027 0.000 1.187 53 L CA 0.684 55.499 54.840 -0.041 0.000 0.895 53 L CB 0.382 42.412 42.059 -0.048 0.000 1.147 53 L HN 0.764 nan 8.230 nan 0.000 0.483 54 D N 4.724 125.126 120.400 0.003 0.000 2.801 54 D HA 0.515 5.157 4.640 0.004 0.000 0.232 54 D C -0.534 175.774 176.300 0.012 0.000 1.128 54 D CA 0.710 54.713 54.000 0.005 0.000 1.003 54 D CB -0.335 40.472 40.800 0.011 0.000 1.110 54 D HN 0.767 nan 8.370 nan 0.000 0.477 55 A N 1.593 124.419 122.820 0.009 0.000 2.567 55 A HA 0.414 4.737 4.320 0.004 0.000 0.291 55 A C -1.084 176.508 177.584 0.013 0.000 1.048 55 A CA -0.947 51.105 52.037 0.024 0.000 0.661 55 A CB 0.712 19.748 19.000 0.060 0.000 1.288 55 A HN 0.258 nan 8.150 nan 0.000 0.424 56 E N 0.693 120.907 120.200 0.023 0.000 2.200 56 E HA 0.567 4.919 4.350 0.004 0.000 0.283 56 E C -1.262 175.354 176.600 0.026 0.000 1.015 56 E CA -0.381 56.028 56.400 0.016 0.000 0.819 56 E CB 1.017 30.729 29.700 0.020 0.000 1.081 56 E HN 0.503 nan 8.360 nan 0.000 0.397 57 V N 4.057 123.976 119.914 0.008 0.000 2.588 57 V HA 0.506 4.628 4.120 0.004 0.000 0.304 57 V C -0.256 175.848 176.094 0.016 0.000 1.042 57 V CA -0.531 61.777 62.300 0.014 0.000 0.877 57 V CB 1.447 33.264 31.823 -0.010 0.000 0.996 57 V HN 0.834 nan 8.190 nan 0.000 0.425 58 S N 3.165 118.880 115.700 0.024 0.000 2.705 58 S HA 0.854 5.326 4.470 0.004 0.000 0.280 58 S C -1.286 173.328 174.600 0.024 0.000 1.174 58 S CA -0.801 57.416 58.200 0.028 0.000 0.823 58 S CB 2.051 65.268 63.200 0.028 0.000 1.162 58 S HN 0.443 nan 8.310 nan 0.000 0.487 59 V N 1.969 121.899 119.914 0.026 0.000 2.555 59 V HA 0.675 4.798 4.120 0.004 0.000 0.302 59 V C -0.922 175.181 176.094 0.015 0.000 1.038 59 V CA -0.600 61.711 62.300 0.018 0.000 0.887 59 V CB 1.543 33.380 31.823 0.023 0.000 0.991 59 V HN 0.948 nan 8.190 nan 0.000 0.434 60 N N 3.142 121.848 118.700 0.010 0.000 2.576 60 N HA 0.594 5.337 4.740 0.004 0.000 0.269 60 N C 0.280 175.793 175.510 0.005 0.000 1.058 60 N CA 0.913 53.968 53.050 0.009 0.000 0.860 60 N CB 1.475 39.968 38.487 0.010 0.000 1.249 60 N HN 1.013 nan 8.380 nan 0.000 0.525 61 G N 3.676 112.479 108.800 0.005 0.000 2.565 61 G HA2 -0.354 3.609 3.960 0.004 0.000 0.295 61 G HA3 -0.354 3.609 3.960 0.004 0.000 0.295 61 G C 0.237 175.136 174.900 -0.002 0.000 1.165 61 G CA 0.365 45.466 45.100 0.001 0.000 0.977 61 G HN 0.664 nan 8.290 nan 0.000 0.546 62 N N 2.043 120.739 118.700 -0.007 0.000 2.279 62 N HA 0.283 5.026 4.740 0.004 0.000 0.226 62 N C -0.351 175.148 175.510 -0.020 0.000 1.126 62 N CA -0.223 52.820 53.050 -0.012 0.000 0.846 62 N CB 0.170 38.647 38.487 -0.016 0.000 1.050 62 N HN 0.329 nan 8.380 nan 0.000 0.502 63 N N 0.238 118.929 118.700 -0.016 0.000 2.380 63 N HA 0.430 5.172 4.740 0.004 0.000 0.290 63 N C -0.936 174.560 175.510 -0.024 0.000 1.236 63 N CA -0.528 52.508 53.050 -0.024 0.000 0.780 63 N CB 1.671 40.150 38.487 -0.012 0.000 1.438 63 N HN -0.076 nan 8.380 nan 0.000 0.491 64 L N 0.529 121.727 121.223 -0.043 0.000 2.379 64 L HA 0.578 4.920 4.340 0.004 0.000 0.269 64 L C -0.365 176.505 176.870 -0.001 0.000 1.084 64 L CA -0.921 53.897 54.840 -0.037 0.000 0.802 64 L CB 1.106 43.107 42.059 -0.097 0.000 1.175 64 L HN 0.081 nan 8.230 nan 0.000 0.448 65 V N 3.065 122.989 119.914 0.017 0.000 2.407 65 V HA 0.359 4.481 4.120 0.004 0.000 0.291 65 V C -0.285 175.843 176.094 0.057 0.000 1.018 65 V CA -0.555 61.768 62.300 0.037 0.000 0.842 65 V CB 1.935 33.775 31.823 0.029 0.000 0.996 65 V HN 0.410 nan 8.190 nan 0.000 0.426 66 V N 4.862 124.834 119.914 0.095 0.000 2.407 66 V HA 0.482 4.605 4.120 0.004 0.000 0.291 66 V C 0.299 176.452 176.094 0.099 0.000 1.018 66 V CA -0.767 61.612 62.300 0.131 0.000 0.842 66 V CB 1.422 33.410 31.823 0.276 0.000 0.996 66 V HN 0.962 nan 8.190 nan 0.000 0.426 67 N N 4.165 122.906 118.700 0.068 0.000 2.725 67 N HA -0.213 4.530 4.740 0.004 0.000 0.251 67 N C 1.270 176.803 175.510 0.037 0.000 1.031 67 N CA 1.588 54.665 53.050 0.044 0.000 0.720 67 N CB -1.044 37.466 38.487 0.038 0.000 0.930 67 N HN 1.504 nan 8.380 nan 0.000 0.543 68 G N -1.449 107.374 108.800 0.038 0.000 2.189 68 G HA2 -0.382 3.580 3.960 0.004 0.000 0.267 68 G HA3 -0.382 3.580 3.960 0.004 0.000 0.267 68 G C 0.064 174.985 174.900 0.034 0.000 0.975 68 G CA 1.009 46.128 45.100 0.031 0.000 0.644 68 G HN 0.541 nan 8.290 nan 0.000 0.537 69 K N 0.807 121.235 120.400 0.047 0.000 2.211 69 K HA 0.435 4.757 4.320 0.004 0.000 0.275 69 K C -0.036 176.599 176.600 0.059 0.000 1.024 69 K CA -0.530 55.786 56.287 0.049 0.000 0.887 69 K CB 1.646 34.178 32.500 0.053 0.000 1.084 69 K HN 0.326 nan 8.250 nan 0.000 0.463 70 E N 3.414 123.641 120.200 0.045 0.000 2.316 70 E HA 0.111 4.464 4.350 0.004 0.000 0.275 70 E C -0.643 175.986 176.600 0.049 0.000 1.029 70 E CA -0.374 56.050 56.400 0.039 0.000 0.871 70 E CB 0.561 30.276 29.700 0.026 0.000 1.022 70 E HN 0.312 nan 8.360 nan 0.000 0.418 71 I N 6.044 126.638 120.570 0.040 0.000 2.389 71 I HA 0.260 4.432 4.170 0.004 0.000 0.288 71 I C 0.181 176.292 176.117 -0.011 0.000 0.999 71 I CA -0.666 60.656 61.300 0.036 0.000 1.129 71 I CB 0.991 39.010 38.000 0.032 0.000 1.288 71 I HN 0.581 nan 8.210 nan 0.000 0.444 72 I N 6.016 126.591 120.570 0.008 0.000 2.648 72 I HA 0.067 4.240 4.170 0.004 0.000 0.284 72 I C 0.089 176.180 176.117 -0.042 0.000 1.153 72 I CA -0.008 61.288 61.300 -0.006 0.000 1.426 72 I CB 0.863 38.875 38.000 0.020 0.000 1.381 72 I HN 0.197 nan 8.210 nan 0.000 0.571 73 V N 7.384 127.264 119.914 -0.058 0.000 2.384 73 V HA 0.328 4.451 4.120 0.004 0.000 0.287 73 V C 0.066 176.124 176.094 -0.060 0.000 1.020 73 V CA -0.737 61.514 62.300 -0.081 0.000 0.850 73 V CB 1.308 33.081 31.823 -0.083 0.000 0.987 73 V HN 0.653 nan 8.190 nan 0.000 0.436 74 K N 2.830 123.193 120.400 -0.062 0.000 2.166 74 K HA 0.875 5.197 4.320 0.004 0.000 0.245 74 K C -0.235 176.344 176.600 -0.035 0.000 0.967 74 K CA -0.643 55.602 56.287 -0.071 0.000 0.863 74 K CB 2.155 34.574 32.500 -0.135 0.000 1.107 74 K HN 0.697 nan 8.250 nan 0.000 0.436 75 A N 2.282 125.084 122.820 -0.030 0.000 3.410 75 A HA 0.186 4.508 4.320 0.004 0.000 0.276 75 A C -1.101 176.482 177.584 -0.000 0.000 0.995 75 A CA -0.572 51.465 52.037 0.001 0.000 0.934 75 A CB 0.328 19.331 19.000 0.004 0.000 1.191 75 A HN 0.492 nan 8.150 nan 0.000 0.511 76 E N 0.735 120.934 120.200 -0.003 0.000 2.114 76 E HA 0.224 4.576 4.350 0.004 0.000 0.266 76 E C 0.717 177.349 176.600 0.053 0.000 0.896 76 E CA -0.515 55.882 56.400 -0.006 0.000 0.750 76 E CB 1.673 31.333 29.700 -0.067 0.000 1.121 76 E HN 0.622 nan 8.360 nan 0.000 0.413 77 R N 1.793 122.333 120.500 0.066 0.000 2.115 77 R HA -0.104 4.238 4.340 0.004 0.000 0.230 77 R C 0.200 176.595 176.300 0.159 0.000 1.111 77 R CA 0.962 57.138 56.100 0.126 0.000 0.976 77 R CB 0.375 30.732 30.300 0.095 0.000 0.870 77 R HN 0.275 nan 8.270 nan 0.000 0.445 78 D N -0.135 120.294 120.400 0.049 0.000 2.329 78 D HA 0.130 4.772 4.640 0.004 0.000 0.232 78 D C -1.889 174.340 176.300 -0.118 0.000 1.088 78 D CA -2.650 51.325 54.000 -0.041 0.000 0.835 78 D CB 1.880 42.652 40.800 -0.048 0.000 1.078 78 D HN -0.047 nan 8.370 nan 0.000 0.495 79 P HA -0.089 nan 4.420 nan 0.000 0.225 79 P C 0.822 177.991 177.300 -0.217 0.000 1.148 79 P CA 0.750 63.694 63.100 -0.259 0.000 0.779 79 P CB 0.448 31.764 31.700 -0.639 0.000 0.780 80 E N -0.104 119.977 120.200 -0.200 0.000 2.204 80 E HA -0.137 4.215 4.350 0.004 0.000 0.195 80 E C 1.009 177.536 176.600 -0.122 0.000 0.990 80 E CA 0.846 57.163 56.400 -0.137 0.000 0.821 80 E CB -0.571 29.062 29.700 -0.112 0.000 0.750 80 E HN 0.504 nan 8.360 nan 0.000 0.477 81 N N 0.200 118.820 118.700 -0.133 0.000 2.370 81 N HA 0.058 4.801 4.740 0.004 0.000 0.198 81 N C 1.194 176.578 175.510 -0.209 0.000 1.156 81 N CA -0.193 52.777 53.050 -0.134 0.000 0.839 81 N CB 0.276 38.702 38.487 -0.102 0.000 0.989 81 N HN 0.059 nan 8.380 nan 0.000 0.468 82 L N 0.510 121.549 121.223 -0.306 0.000 2.313 82 L HA 0.100 4.443 4.340 0.004 0.000 0.214 82 L C 1.099 177.590 176.870 -0.631 0.000 1.119 82 L CA -0.055 54.417 54.840 -0.613 0.000 0.809 82 L CB -0.305 41.145 42.059 -1.016 0.000 0.933 82 L HN 0.134 nan 8.230 nan 0.000 0.449 83 A N -0.757 121.861 122.820 -0.337 0.000 2.640 83 A HA -0.246 4.077 4.320 0.004 0.000 0.300 83 A C 0.901 178.431 177.584 -0.090 0.000 1.499 83 A CA 1.006 52.944 52.037 -0.165 0.000 0.759 83 A CB -2.323 16.600 19.000 -0.129 0.000 1.048 83 A HN 0.656 nan 8.150 nan 0.000 0.450 84 W N -0.742 120.578 121.300 0.033 0.000 2.358 84 W HA 0.005 4.667 4.660 0.003 0.000 0.303 84 W C 2.300 178.829 176.519 0.017 0.000 1.208 84 W CA 1.003 58.366 57.345 0.029 0.000 1.274 84 W CB -0.390 29.095 29.460 0.042 0.000 1.138 84 W HN 0.682 nan 8.180 nan 0.000 0.515 85 G N 0.494 109.442 108.800 0.246 0.000 2.442 85 G HA2 -0.272 3.690 3.960 0.004 0.000 0.219 85 G HA3 -0.272 3.690 3.960 0.004 0.000 0.219 85 G C 1.184 176.142 174.900 0.096 0.000 1.141 85 G CA 1.112 46.295 45.100 0.140 0.000 0.763 85 G HN 0.322 nan 8.290 nan 0.000 0.554 86 E N 0.038 120.283 120.200 0.075 0.000 2.204 86 E HA -0.086 4.266 4.350 0.004 0.000 0.195 86 E C 2.120 178.752 176.600 0.054 0.000 0.990 86 E CA 0.948 57.374 56.400 0.045 0.000 0.821 86 E CB -0.140 29.570 29.700 0.015 0.000 0.750 86 E HN 0.804 nan 8.360 nan 0.000 0.477 87 I N -4.410 116.213 120.570 0.089 0.000 3.974 87 I HA 0.433 4.605 4.170 0.004 0.000 0.334 87 I C 1.033 177.207 176.117 0.095 0.000 1.437 87 I CA 0.105 61.459 61.300 0.090 0.000 1.113 87 I CB 0.578 38.641 38.000 0.105 0.000 1.063 87 I HN 0.020 nan 8.210 nan 0.000 0.400 88 G N 1.734 110.589 108.800 0.091 0.000 2.153 88 G HA2 -0.229 3.733 3.960 0.004 0.000 0.252 88 G HA3 -0.229 3.733 3.960 0.004 0.000 0.252 88 G C 0.183 175.121 174.900 0.063 0.000 0.994 88 G CA 0.202 45.342 45.100 0.067 0.000 0.698 88 G HN 0.317 nan 8.290 nan 0.000 0.521 89 V N 0.959 120.937 119.914 0.107 0.000 2.479 89 V HA 0.205 4.328 4.120 0.004 0.000 0.281 89 V C 1.180 177.261 176.094 -0.022 0.000 1.031 89 V CA 0.723 63.045 62.300 0.037 0.000 1.038 89 V CB 1.306 33.172 31.823 0.071 0.000 0.981 89 V HN 0.306 nan 8.190 nan 0.000 0.478 90 D N 3.594 123.956 120.400 -0.063 0.000 2.323 90 D HA 0.245 4.887 4.640 0.004 0.000 0.218 90 D C 0.439 176.674 176.300 -0.109 0.000 0.973 90 D CA 0.939 54.903 54.000 -0.061 0.000 0.890 90 D CB 0.552 41.330 40.800 -0.037 0.000 1.011 90 D HN 0.435 nan 8.370 nan 0.000 0.499 91 I N 1.211 121.684 120.570 -0.162 0.000 2.436 91 I HA 0.235 4.408 4.170 0.004 0.000 0.289 91 I C -0.734 175.184 176.117 -0.331 0.000 1.010 91 I CA -0.740 60.449 61.300 -0.186 0.000 1.098 91 I CB 2.846 40.770 38.000 -0.127 0.000 1.266 91 I HN -0.385 nan 8.210 nan 0.000 0.434 92 V N 7.026 126.703 119.914 -0.395 0.000 2.459 92 V HA 0.343 4.466 4.120 0.004 0.000 0.295 92 V C -0.055 175.834 176.094 -0.341 0.000 1.029 92 V CA -0.715 61.226 62.300 -0.598 0.000 0.874 92 V CB 2.254 33.489 31.823 -0.980 0.000 0.985 92 V HN 0.368 nan 8.190 nan 0.000 0.438 93 V N 4.039 123.799 119.914 -0.257 0.000 2.364 93 V HA 0.313 4.436 4.120 0.004 0.000 0.272 93 V C 0.150 176.212 176.094 -0.053 0.000 1.036 93 V CA -0.444 61.798 62.300 -0.097 0.000 0.880 93 V CB 1.472 33.279 31.823 -0.026 0.000 0.991 93 V HN 0.919 nan 8.190 nan 0.000 0.460 94 E N 4.168 124.380 120.200 0.019 0.000 1.986 94 E HA 0.259 4.611 4.350 0.004 0.000 0.264 94 E C 0.459 177.165 176.600 0.177 0.000 1.023 94 E CA -0.210 56.278 56.400 0.146 0.000 0.834 94 E CB 0.561 30.412 29.700 0.252 0.000 1.111 94 E HN 0.645 nan 8.360 nan 0.000 0.417 95 S N 1.333 117.138 115.700 0.175 0.000 2.711 95 S HA 0.040 4.513 4.470 0.004 0.000 0.247 95 S C 1.074 175.749 174.600 0.125 0.000 1.079 95 S CA 0.029 58.318 58.200 0.149 0.000 1.050 95 S CB -0.094 63.196 63.200 0.149 0.000 0.885 95 S HN 0.428 nan 8.310 nan 0.000 0.498 96 T N -2.236 112.389 114.554 0.118 0.000 3.043 96 T HA 0.375 4.728 4.350 0.004 0.000 0.263 96 T C 1.863 176.529 174.700 -0.057 0.000 1.094 96 T CA 1.053 63.169 62.100 0.026 0.000 1.127 96 T CB -0.593 68.240 68.868 -0.058 0.000 0.905 96 T HN 1.296 nan 8.240 nan 0.000 0.490 97 G N 1.690 110.464 108.800 -0.045 0.000 2.199 97 G HA2 -0.267 3.695 3.960 0.004 0.000 0.254 97 G HA3 -0.267 3.695 3.960 0.004 0.000 0.254 97 G C 1.155 175.969 174.900 -0.142 0.000 0.982 97 G CA 0.255 45.319 45.100 -0.060 0.000 0.632 97 G HN 0.498 nan 8.290 nan 0.000 0.529 98 R N -0.662 119.632 120.500 -0.343 0.000 2.282 98 R HA 0.337 4.680 4.340 0.004 0.000 0.195 98 R C 0.447 176.493 176.300 -0.423 0.000 0.909 98 R CA 0.311 56.088 56.100 -0.540 0.000 1.039 98 R CB -0.068 29.625 30.300 -1.011 0.000 1.015 98 R HN 0.431 nan 8.270 nan 0.000 0.513 99 F N 0.890 120.888 119.950 0.081 0.000 2.831 99 F HA 0.226 4.754 4.527 0.002 0.000 0.355 99 F C 1.264 177.118 175.800 0.089 0.000 1.341 99 F CA -0.883 57.167 58.000 0.083 0.000 1.201 99 F CB 0.208 39.273 39.000 0.109 0.000 1.058 99 F HN -0.144 nan 8.300 nan 0.000 0.514 100 T N -3.320 111.350 114.554 0.193 0.000 3.088 100 T HA 0.095 4.448 4.350 0.004 0.000 0.259 100 T C 0.785 175.561 174.700 0.126 0.000 1.122 100 T CA 0.234 62.418 62.100 0.141 0.000 1.095 100 T CB 0.005 68.924 68.868 0.086 0.000 0.930 100 T HN 0.093 nan 8.240 nan 0.000 0.508 101 K N 1.632 122.114 120.400 0.136 0.000 2.174 101 K HA 0.334 4.656 4.320 0.004 0.000 0.275 101 K C 1.569 178.231 176.600 0.103 0.000 1.015 101 K CA -0.642 55.707 56.287 0.103 0.000 0.933 101 K CB 1.282 33.837 32.500 0.093 0.000 1.025 101 K HN 0.246 nan 8.250 nan 0.000 0.463 102 R N 3.167 123.715 120.500 0.080 0.000 2.103 102 R HA -0.254 4.089 4.340 0.004 0.000 0.242 102 R C 1.447 177.781 176.300 0.057 0.000 1.142 102 R CA 2.412 58.557 56.100 0.074 0.000 0.960 102 R CB -0.347 29.991 30.300 0.063 0.000 0.858 102 R HN 0.825 nan 8.270 nan 0.000 0.439 103 E N 0.400 120.627 120.200 0.045 0.000 2.130 103 E HA -0.249 4.103 4.350 0.004 0.000 0.196 103 E C 0.994 177.588 176.600 -0.011 0.000 0.998 103 E CA 1.711 58.124 56.400 0.021 0.000 0.806 103 E CB -0.256 29.458 29.700 0.024 0.000 0.738 103 E HN 0.516 nan 8.360 nan 0.000 0.459 104 D N 0.823 121.228 120.400 0.009 0.000 2.197 104 D HA 0.050 4.693 4.640 0.004 0.000 0.212 104 D C 2.110 178.324 176.300 -0.143 0.000 0.963 104 D CA 1.241 55.187 54.000 -0.089 0.000 0.864 104 D CB -0.169 40.693 40.800 0.102 0.000 1.009 104 D HN 0.298 nan 8.370 nan 0.000 0.479 105 A N 1.532 124.377 122.820 0.041 0.000 1.933 105 A HA -0.073 4.250 4.320 0.004 0.000 0.218 105 A C 2.276 179.909 177.584 0.082 0.000 1.175 105 A CA 2.027 54.140 52.037 0.127 0.000 0.628 105 A CB -0.621 18.500 19.000 0.201 0.000 0.814 105 A HN 0.226 nan 8.150 nan 0.000 0.444 106 A N -0.280 122.569 122.820 0.048 0.000 2.125 106 A HA -0.121 4.201 4.320 0.004 0.000 0.219 106 A C 1.942 179.533 177.584 0.012 0.000 1.156 106 A CA 1.628 53.700 52.037 0.059 0.000 0.671 106 A CB -0.430 18.603 19.000 0.054 0.000 0.794 106 A HN 0.590 nan 8.150 nan 0.000 0.459 107 K N -0.825 119.512 120.400 -0.105 0.000 2.209 107 K HA -0.154 4.169 4.320 0.004 0.000 0.204 107 K C 1.687 178.247 176.600 -0.066 0.000 1.048 107 K CA 1.309 57.507 56.287 -0.148 0.000 0.940 107 K CB -0.277 32.047 32.500 -0.293 0.000 0.729 107 K HN 0.600 nan 8.250 nan 0.000 0.451 108 H N 0.658 119.799 119.070 0.118 0.000 2.389 108 H HA -0.058 4.500 4.556 0.003 0.000 0.299 108 H C 2.117 177.576 175.328 0.219 0.000 1.081 108 H CA 1.097 57.307 56.048 0.270 0.000 1.345 108 H CB -0.119 29.766 29.762 0.205 0.000 1.393 108 H HN 0.146 nan 8.280 nan 0.000 0.520 109 L N 0.493 121.852 121.223 0.226 0.000 2.056 109 L HA -0.134 4.208 4.340 0.004 0.000 0.207 109 L C 2.409 179.343 176.870 0.108 0.000 1.078 109 L CA 1.151 56.075 54.840 0.139 0.000 0.749 109 L CB -0.381 41.738 42.059 0.100 0.000 0.901 109 L HN 0.201 nan 8.230 nan 0.000 0.433 110 E N 0.522 120.771 120.200 0.080 0.000 2.118 110 E HA -0.203 4.149 4.350 0.004 0.000 0.195 110 E C 2.023 178.661 176.600 0.063 0.000 0.992 110 E CA 1.146 57.575 56.400 0.048 0.000 0.804 110 E CB -0.195 29.513 29.700 0.013 0.000 0.741 110 E HN 0.493 nan 8.360 nan 0.000 0.458 111 A N 0.003 122.889 122.820 0.111 0.000 2.235 111 A HA 0.252 4.575 4.320 0.004 0.000 0.208 111 A C 1.639 179.333 177.584 0.184 0.000 1.172 111 A CA 0.869 52.977 52.037 0.118 0.000 0.786 111 A CB -0.230 18.831 19.000 0.101 0.000 0.804 111 A HN 0.362 nan 8.150 nan 0.000 0.479 112 G N -2.505 106.402 108.800 0.178 0.000 2.211 112 G HA2 0.158 4.120 3.960 0.004 0.000 0.201 112 G HA3 0.158 4.120 3.960 0.004 0.000 0.201 112 G C 0.431 175.427 174.900 0.160 0.000 0.997 112 G CA 0.063 45.257 45.100 0.156 0.000 0.652 112 G HN 1.466 nan 8.290 nan 0.000 0.500 113 A N 0.164 123.098 122.820 0.191 0.000 2.332 113 A HA 0.724 5.047 4.320 0.004 0.000 0.258 113 A C 1.243 178.843 177.584 0.027 0.000 1.087 113 A CA 0.784 52.857 52.037 0.059 0.000 0.802 113 A CB 0.438 19.390 19.000 -0.079 0.000 1.042 113 A HN 0.297 nan 8.150 nan 0.000 0.489 114 K N 0.077 120.471 120.400 -0.010 0.000 2.284 114 K HA 0.107 4.430 4.320 0.004 0.000 0.198 114 K C -0.165 176.444 176.600 0.015 0.000 1.048 114 K CA 0.744 57.019 56.287 -0.019 0.000 0.987 114 K CB 0.104 32.594 32.500 -0.017 0.000 0.800 114 K HN 0.475 nan 8.250 nan 0.000 0.486 115 K N 0.890 121.303 120.400 0.021 0.000 2.532 115 K HA 0.408 4.731 4.320 0.004 0.000 0.265 115 K C -1.199 175.406 176.600 0.009 0.000 0.948 115 K CA -0.693 55.638 56.287 0.074 0.000 0.842 115 K CB 2.814 35.362 32.500 0.079 0.000 1.392 115 K HN -0.259 nan 8.250 nan 0.000 0.436 116 V N 2.670 122.616 119.914 0.054 0.000 2.588 116 V HA 0.504 4.627 4.120 0.004 0.000 0.304 116 V C -0.379 175.735 176.094 0.033 0.000 1.042 116 V CA -0.834 61.477 62.300 0.019 0.000 0.877 116 V CB 1.913 33.804 31.823 0.114 0.000 0.996 116 V HN 0.598 nan 8.190 nan 0.000 0.425 117 I N 5.495 126.061 120.570 -0.007 0.000 2.330 117 I HA 0.442 4.615 4.170 0.004 0.000 0.289 117 I C -0.323 175.826 176.117 0.054 0.000 1.001 117 I CA -0.289 61.018 61.300 0.011 0.000 1.193 117 I CB 1.437 39.419 38.000 -0.030 0.000 1.345 117 I HN 0.440 nan 8.210 nan 0.000 0.461 118 I N 5.430 126.054 120.570 0.090 0.000 2.371 118 I HA 0.054 4.226 4.170 0.004 0.000 0.290 118 I C 1.140 177.350 176.117 0.155 0.000 1.028 118 I CA -0.011 61.367 61.300 0.130 0.000 1.345 118 I CB 1.319 39.398 38.000 0.133 0.000 1.407 118 I HN 0.634 nan 8.210 nan 0.000 0.501 119 S N 5.199 121.012 115.700 0.188 0.000 2.930 119 S HA 0.596 5.069 4.470 0.004 0.000 0.257 119 S C 0.107 174.847 174.600 0.232 0.000 1.208 119 S CA -0.263 58.125 58.200 0.312 0.000 1.233 119 S CB -0.338 63.040 63.200 0.297 0.000 0.900 119 S HN 0.768 nan 8.310 nan 0.000 0.472 120 A N 0.536 123.465 122.820 0.181 0.000 2.567 120 A HA 0.723 5.045 4.320 0.004 0.000 0.291 120 A C -3.279 174.356 177.584 0.084 0.000 1.048 120 A CA -1.470 50.611 52.037 0.074 0.000 0.661 120 A CB -0.027 18.994 19.000 0.035 0.000 1.288 120 A HN 0.289 nan 8.150 nan 0.000 0.424 121 P HA 0.251 nan 4.420 nan 0.000 0.271 121 P C -0.809 176.520 177.300 0.048 0.000 1.233 121 P CA 0.107 63.234 63.100 0.044 0.000 0.795 121 P CB 0.400 32.113 31.700 0.023 0.000 0.936 122 K N 1.842 122.272 120.400 0.049 0.000 2.535 122 K HA 0.228 4.550 4.320 0.004 0.000 0.250 122 K C -0.693 175.932 176.600 0.042 0.000 0.948 122 K CA -0.444 55.867 56.287 0.040 0.000 0.796 122 K CB 0.572 33.097 32.500 0.041 0.000 1.216 122 K HN 0.371 nan 8.250 nan 0.000 0.432 123 N N 1.492 120.211 118.700 0.032 0.000 2.782 123 N HA -0.177 4.566 4.740 0.004 0.000 0.251 123 N C -0.307 175.224 175.510 0.036 0.000 1.101 123 N CA 1.440 54.509 53.050 0.032 0.000 0.764 123 N CB -0.829 37.679 38.487 0.036 0.000 1.122 123 N HN 0.860 nan 8.380 nan 0.000 0.561 124 E N 0.712 120.932 120.200 0.032 0.000 2.392 124 E HA 0.075 4.428 4.350 0.004 0.000 0.256 124 E C 0.279 176.881 176.600 0.004 0.000 1.145 124 E CA 0.064 56.482 56.400 0.031 0.000 0.929 124 E CB 0.721 30.438 29.700 0.028 0.000 0.998 124 E HN -0.027 nan 8.360 nan 0.000 0.442 125 D N 0.799 121.199 120.400 0.000 0.000 2.149 125 D HA 0.146 4.789 4.640 0.004 0.000 0.201 125 D C 0.626 176.787 176.300 -0.233 0.000 0.972 125 D CA 1.006 54.984 54.000 -0.037 0.000 0.835 125 D CB 0.232 41.057 40.800 0.041 0.000 0.966 125 D HN 0.459 nan 8.370 nan 0.000 0.476 126 I N -1.218 119.211 120.570 -0.233 0.000 2.882 126 I HA 0.130 4.302 4.170 0.004 0.000 0.298 126 I C -1.515 174.535 176.117 -0.112 0.000 1.462 126 I CA -0.342 60.789 61.300 -0.281 0.000 1.000 126 I CB 2.391 40.032 38.000 -0.600 0.000 1.340 126 I HN -0.335 nan 8.210 nan 0.000 0.462 127 T N 6.606 121.113 114.554 -0.078 0.000 2.792 127 T HA 0.609 4.962 4.350 0.004 0.000 0.280 127 T C -0.646 174.032 174.700 -0.036 0.000 0.990 127 T CA -0.344 61.735 62.100 -0.034 0.000 0.960 127 T CB 0.976 69.833 68.868 -0.018 0.000 0.939 127 T HN 0.189 nan 8.240 nan 0.000 0.439 128 I N 3.360 123.910 120.570 -0.033 0.000 2.569 128 I HA 0.500 4.673 4.170 0.004 0.000 0.296 128 I C -0.422 175.659 176.117 -0.061 0.000 1.028 128 I CA -1.019 60.249 61.300 -0.053 0.000 1.082 128 I CB 2.022 39.978 38.000 -0.074 0.000 1.264 128 I HN 0.296 nan 8.210 nan 0.000 0.429 129 V N 6.019 125.890 119.914 -0.071 0.000 2.376 129 V HA 0.329 4.452 4.120 0.004 0.000 0.287 129 V C 0.352 176.382 176.094 -0.106 0.000 1.015 129 V CA -0.766 61.490 62.300 -0.074 0.000 0.834 129 V CB 1.650 33.441 31.823 -0.052 0.000 1.001 129 V HN 0.576 nan 8.190 nan 0.000 0.428 130 M N 3.451 122.973 119.600 -0.130 0.000 2.260 130 M HA 0.208 4.691 4.480 0.004 0.000 0.348 130 M C 1.478 177.715 176.300 -0.105 0.000 1.342 130 M CA 1.430 56.638 55.300 -0.155 0.000 1.040 130 M CB -0.579 31.931 32.600 -0.149 0.000 1.810 130 M HN 1.045 nan 8.290 nan 0.000 0.453 131 G N 2.544 111.278 108.800 -0.111 0.000 2.241 131 G HA2 -0.208 3.755 3.960 0.004 0.000 0.244 131 G HA3 -0.208 3.755 3.960 0.004 0.000 0.244 131 G C 0.560 175.426 174.900 -0.057 0.000 0.998 131 G CA 0.272 45.332 45.100 -0.066 0.000 0.621 131 G HN 0.536 nan 8.290 nan 0.000 0.519 132 V N 0.771 120.643 119.914 -0.070 0.000 2.911 132 V HA 0.243 4.366 4.120 0.004 0.000 0.237 132 V C 1.385 177.448 176.094 -0.051 0.000 1.156 132 V CA 1.818 64.085 62.300 -0.054 0.000 1.180 132 V CB 0.377 32.167 31.823 -0.054 0.000 0.932 132 V HN 0.755 nan 8.190 nan 0.000 0.483 133 N N 0.132 118.791 118.700 -0.068 0.000 2.381 133 N HA -0.033 4.710 4.740 0.004 0.000 0.257 133 N C 1.316 176.792 175.510 -0.058 0.000 1.409 133 N CA 0.114 53.137 53.050 -0.046 0.000 0.836 133 N CB -0.198 38.273 38.487 -0.027 0.000 1.384 133 N HN 0.471 nan 8.380 nan 0.000 0.490 134 Q N 1.118 120.824 119.800 -0.156 0.000 2.234 134 Q HA -0.191 4.151 4.340 0.004 0.000 0.206 134 Q C 0.275 176.260 176.000 -0.026 0.000 0.980 134 Q CA 1.940 57.578 55.803 -0.275 0.000 0.869 134 Q CB -0.548 27.693 28.738 -0.828 0.000 0.912 134 Q HN 0.441 nan 8.270 nan 0.000 0.436 135 D N 0.803 121.224 120.400 0.034 0.000 2.350 135 D HA -0.143 4.499 4.640 0.004 0.000 0.216 135 D C 1.213 177.612 176.300 0.165 0.000 0.968 135 D CA 0.729 54.826 54.000 0.162 0.000 0.894 135 D CB -0.076 40.787 40.800 0.105 0.000 0.909 135 D HN 0.064 nan 8.370 nan 0.000 0.520 136 K N -0.323 120.158 120.400 0.136 0.000 2.366 136 K HA -0.021 4.301 4.320 0.004 0.000 0.198 136 K C 0.859 177.608 176.600 0.247 0.000 1.044 136 K CA -0.101 56.272 56.287 0.143 0.000 0.973 136 K CB -0.601 31.953 32.500 0.089 0.000 0.767 136 K HN 0.441 nan 8.250 nan 0.000 0.475 137 Y N 2.565 122.978 120.300 0.189 0.000 2.227 137 Y HA -0.071 4.481 4.550 0.002 0.000 0.405 137 Y C -1.186 174.856 175.900 0.236 0.000 1.290 137 Y CA -0.012 58.267 58.100 0.299 0.000 1.892 137 Y CB 0.314 38.958 38.460 0.308 0.000 1.626 137 Y HN -0.085 nan 8.280 nan 0.000 0.700 138 P HA 0.163 nan 4.420 nan 0.000 0.328 138 P C 0.347 177.558 177.300 -0.147 0.000 1.148 138 P CA 0.349 63.221 63.100 -0.381 0.000 1.138 138 P CB 0.978 32.627 31.700 -0.086 0.000 1.381 139 K N 0.615 120.895 120.400 -0.200 0.000 2.137 139 K HA 0.233 4.555 4.320 0.004 0.000 0.202 139 K C 1.940 178.458 176.600 -0.137 0.000 1.052 139 K CA 1.332 57.579 56.287 -0.067 0.000 0.961 139 K CB -0.704 31.741 32.500 -0.092 0.000 0.741 139 K HN 0.043 nan 8.250 nan 0.000 0.452 140 A N 0.548 123.110 122.820 -0.429 0.000 2.044 140 A HA 0.014 4.337 4.320 0.004 0.000 0.213 140 A C 0.161 177.352 177.584 -0.655 0.000 1.169 140 A CA 0.332 52.057 52.037 -0.520 0.000 0.724 140 A CB -0.258 18.391 19.000 -0.585 0.000 0.840 140 A HN 0.329 nan 8.150 nan 0.000 0.463 141 H N -0.792 117.910 119.070 -0.613 0.000 2.595 141 H HA 0.479 5.039 4.556 0.007 0.000 0.313 141 H C -0.081 175.072 175.328 -0.291 0.000 1.023 141 H CA -0.755 55.055 56.048 -0.397 0.000 1.218 141 H CB 0.805 30.496 29.762 -0.117 0.000 1.403 141 H HN 0.372 nan 8.280 nan 0.000 0.477 142 H N 1.674 120.886 119.070 0.236 0.000 3.255 142 H HA 0.165 4.724 4.556 0.005 0.000 0.256 142 H C -0.099 175.316 175.328 0.145 0.000 1.049 142 H CA 0.176 56.330 56.048 0.177 0.000 1.202 142 H CB 1.094 30.925 29.762 0.115 0.000 1.497 142 H HN 0.253 nan 8.280 nan 0.000 0.503 143 V N 3.031 123.066 119.914 0.201 0.000 2.326 143 V HA 0.307 4.430 4.120 0.004 0.000 0.281 143 V C -0.475 175.682 176.094 0.105 0.000 1.015 143 V CA -0.451 61.936 62.300 0.146 0.000 0.823 143 V CB 1.392 33.292 31.823 0.129 0.000 1.009 143 V HN 0.048 nan 8.190 nan 0.000 0.436 144 I N 3.637 124.263 120.570 0.094 0.000 2.465 144 I HA 0.491 4.663 4.170 0.004 0.000 0.291 144 I C 0.208 176.352 176.117 0.045 0.000 1.014 144 I CA -0.122 61.212 61.300 0.057 0.000 1.093 144 I CB 2.256 40.291 38.000 0.059 0.000 1.267 144 I HN 0.537 nan 8.210 nan 0.000 0.431 145 S N 4.128 119.847 115.700 0.033 0.000 2.508 145 S HA 0.285 4.758 4.470 0.004 0.000 0.284 145 S C 0.444 175.068 174.600 0.041 0.000 1.192 145 S CA -0.546 57.686 58.200 0.054 0.000 1.070 145 S CB 0.628 63.860 63.200 0.054 0.000 1.004 145 S HN 0.758 nan 8.310 nan 0.000 0.493 146 N N 2.925 121.670 118.700 0.074 0.000 2.313 146 N HA 0.266 5.008 4.740 0.004 0.000 0.207 146 N C 0.631 176.238 175.510 0.162 0.000 1.141 146 N CA 0.415 53.486 53.050 0.035 0.000 0.830 146 N CB -0.232 38.201 38.487 -0.090 0.000 1.008 146 N HN 0.903 nan 8.380 nan 0.000 0.481 147 A N 0.332 123.248 122.820 0.160 0.000 6.088 147 A HA -0.235 4.088 4.320 0.004 0.000 0.261 147 A C 0.219 177.941 177.584 0.231 0.000 2.138 147 A CA 0.676 52.804 52.037 0.152 0.000 0.708 147 A CB -1.844 17.212 19.000 0.095 0.000 1.068 147 A HN 0.579 nan 8.150 nan 0.000 0.364 148 S N -1.494 114.283 115.700 0.129 0.000 2.718 148 S HA 0.523 4.995 4.470 0.004 0.000 0.300 148 S C 1.454 176.085 174.600 0.051 0.000 1.117 148 S CA 0.280 58.475 58.200 -0.008 0.000 1.002 148 S CB 0.966 64.156 63.200 -0.017 0.000 1.092 148 S HN 2.416 nan 8.310 nan 0.000 0.542 149 C N -0.030 119.209 119.300 -0.102 0.000 2.429 149 C HA -0.006 4.456 4.460 0.004 0.000 0.277 149 C C 2.505 177.534 174.990 0.065 0.000 1.262 149 C CA 1.268 60.379 59.018 0.154 0.000 1.733 149 C CB -2.279 25.598 27.740 0.227 0.000 2.010 149 C HN 0.897 nan 8.230 nan 0.000 0.483 150 T N 1.302 115.895 114.554 0.065 0.000 2.788 150 T HA -0.117 4.235 4.350 0.004 0.000 0.268 150 T C 1.857 176.436 174.700 -0.202 0.000 1.044 150 T CA 2.328 64.333 62.100 -0.159 0.000 1.139 150 T CB -0.664 68.249 68.868 0.075 0.000 0.867 150 T HN 0.706 nan 8.240 nan 0.000 0.454 151 T N 2.363 116.869 114.554 -0.079 0.000 2.821 151 T HA -0.065 4.287 4.350 0.004 0.000 0.267 151 T C 1.958 176.606 174.700 -0.088 0.000 1.046 151 T CA 0.759 62.811 62.100 -0.080 0.000 1.139 151 T CB -0.302 68.550 68.868 -0.028 0.000 0.871 151 T HN 0.401 nan 8.240 nan 0.000 0.454 152 N N 0.374 119.057 118.700 -0.029 0.000 2.309 152 N HA -0.083 4.659 4.740 0.004 0.000 0.182 152 N C 2.096 177.557 175.510 -0.081 0.000 1.018 152 N CA 0.768 53.811 53.050 -0.012 0.000 0.876 152 N CB -0.226 38.324 38.487 0.104 0.000 0.972 152 N HN 0.395 nan 8.380 nan 0.000 0.434 153 C N 0.253 119.416 119.300 -0.229 0.000 2.522 153 C HA 0.086 4.549 4.460 0.004 0.000 0.280 153 C C 2.618 177.537 174.990 -0.117 0.000 1.303 153 C CA 0.097 58.963 59.018 -0.254 0.000 1.709 153 C CB -1.002 26.250 27.740 -0.814 0.000 2.071 153 C HN 0.334 nan 8.230 nan 0.000 0.492 154 L N 2.125 123.193 121.223 -0.259 0.000 2.068 154 L HA 0.245 4.587 4.340 0.004 0.000 0.204 154 L C 2.646 179.175 176.870 -0.568 0.000 1.076 154 L CA 2.458 56.991 54.840 -0.511 0.000 0.753 154 L CB -1.152 40.679 42.059 -0.380 0.000 0.910 154 L HN 0.345 nan 8.230 nan 0.000 0.439 155 A N 0.308 122.950 122.820 -0.297 0.000 1.917 155 A HA -0.131 4.192 4.320 0.004 0.000 0.219 155 A C 0.019 177.499 177.584 -0.173 0.000 1.182 155 A CA 2.077 53.983 52.037 -0.219 0.000 0.633 155 A CB -2.097 16.825 19.000 -0.130 0.000 0.819 155 A HN 0.456 nan 8.150 nan 0.000 0.448 156 P HA -0.142 nan 4.420 nan 0.000 0.216 156 P C 1.487 178.822 177.300 0.058 0.000 1.153 156 P CA 1.396 64.492 63.100 -0.007 0.000 0.848 156 P CB -0.252 31.475 31.700 0.045 0.000 0.787 157 F N -1.134 118.815 119.950 -0.001 0.000 2.456 157 F HA 0.304 4.835 4.527 0.007 0.000 0.298 157 F C 1.984 177.802 175.800 0.030 0.000 1.104 157 F CA 0.600 58.613 58.000 0.021 0.000 1.435 157 F CB -1.364 37.655 39.000 0.032 0.000 1.078 157 F HN -0.185 nan 8.300 nan 0.000 0.546 158 A N 1.609 124.198 122.820 -0.385 0.000 1.930 158 A HA -0.164 4.158 4.320 0.004 0.000 0.217 158 A C 2.397 179.959 177.584 -0.036 0.000 1.175 158 A CA 1.704 53.602 52.037 -0.231 0.000 0.627 158 A CB -0.826 17.978 19.000 -0.326 0.000 0.815 158 A HN 0.517 nan 8.150 nan 0.000 0.443 159 K N -0.024 120.352 120.400 -0.040 0.000 2.020 159 K HA -0.151 4.171 4.320 0.004 0.000 0.212 159 K C 1.788 178.410 176.600 0.037 0.000 1.050 159 K CA 2.036 58.331 56.287 0.013 0.000 0.929 159 K CB -0.400 32.096 32.500 -0.006 0.000 0.714 159 K HN 0.210 nan 8.250 nan 0.000 0.443 160 V N 1.946 121.888 119.914 0.046 0.000 2.295 160 V HA -0.268 3.854 4.120 0.004 0.000 0.246 160 V C 2.457 178.547 176.094 -0.008 0.000 1.049 160 V CA 1.825 64.138 62.300 0.021 0.000 1.024 160 V CB -0.460 31.406 31.823 0.072 0.000 0.648 160 V HN 0.335 nan 8.190 nan 0.000 0.447 161 L N -0.645 120.652 121.223 0.123 0.000 2.046 161 L HA -0.224 4.119 4.340 0.004 0.000 0.208 161 L C 2.646 179.601 176.870 0.141 0.000 1.077 161 L CA 2.126 57.095 54.840 0.215 0.000 0.747 161 L CB -0.854 41.390 42.059 0.309 0.000 0.896 161 L HN 0.431 nan 8.230 nan 0.000 0.432 162 H N 0.425 119.506 119.070 0.017 0.000 2.326 162 H HA -0.148 4.412 4.556 0.007 0.000 0.301 162 H C 2.156 177.455 175.328 -0.049 0.000 1.081 162 H CA 1.852 57.900 56.048 -0.001 0.000 1.334 162 H CB 0.098 29.851 29.762 -0.015 0.000 1.385 162 H HN 0.288 nan 8.280 nan 0.000 0.504 163 E N -0.372 119.744 120.200 -0.141 0.000 2.077 163 E HA -0.185 4.168 4.350 0.004 0.000 0.193 163 E C 2.166 178.592 176.600 -0.289 0.000 0.989 163 E CA 1.152 57.420 56.400 -0.220 0.000 0.800 163 E CB 0.117 29.739 29.700 -0.131 0.000 0.746 163 E HN 0.560 nan 8.360 nan 0.000 0.452 164 Q N -0.835 118.711 119.800 -0.423 0.000 2.163 164 Q HA -0.008 4.334 4.340 0.004 0.000 0.198 164 Q C 1.597 177.168 176.000 -0.715 0.000 0.954 164 Q CA 1.163 56.526 55.803 -0.733 0.000 0.851 164 Q CB 0.197 28.183 28.738 -1.254 0.000 0.928 164 Q HN 0.387 nan 8.270 nan 0.000 0.459 165 F N -1.100 118.835 119.950 -0.025 0.000 2.834 165 F HA 0.417 4.946 4.527 0.003 0.000 0.332 165 F C 0.810 176.599 175.800 -0.019 0.000 1.056 165 F CA 0.017 58.010 58.000 -0.012 0.000 1.178 165 F CB 0.746 39.756 39.000 0.017 0.000 1.037 165 F HN 0.010 nan 8.300 nan 0.000 0.580 166 G N 2.743 111.591 108.800 0.079 0.000 3.285 166 G HA2 -0.221 3.742 3.960 0.004 0.000 0.685 166 G HA3 -0.221 3.742 3.960 0.004 0.000 0.685 166 G C -0.800 174.256 174.900 0.259 0.000 0.938 166 G CA -0.871 44.266 45.100 0.062 0.000 0.778 166 G HN 0.218 nan 8.290 nan 0.000 0.515 167 I N 2.866 123.719 120.570 0.473 0.000 2.342 167 I HA 0.187 4.360 4.170 0.004 0.000 0.291 167 I C 1.715 177.920 176.117 0.147 0.000 1.010 167 I CA -0.854 60.586 61.300 0.232 0.000 1.308 167 I CB 1.427 39.501 38.000 0.123 0.000 1.400 167 I HN 0.344 nan 8.210 nan 0.000 0.488 168 V N 6.269 126.240 119.914 0.094 0.000 2.331 168 V HA 0.031 4.153 4.120 0.004 0.000 0.242 168 V C 0.689 176.798 176.094 0.025 0.000 1.034 168 V CA 1.204 63.539 62.300 0.059 0.000 1.027 168 V CB -0.535 31.317 31.823 0.048 0.000 0.667 168 V HN 0.901 nan 8.190 nan 0.000 0.457 169 R N -1.235 119.276 120.500 0.019 0.000 2.709 169 R HA 0.632 4.974 4.340 0.004 0.000 0.270 169 R C -0.749 175.553 176.300 0.003 0.000 1.038 169 R CA -0.336 55.764 56.100 -0.001 0.000 0.872 169 R CB 1.429 31.729 30.300 -0.001 0.000 1.259 169 R HN 0.212 nan 8.270 nan 0.000 0.473 170 G N 0.830 109.625 108.800 -0.008 0.000 2.646 170 G HA2 0.605 4.567 3.960 0.004 0.000 0.291 170 G HA3 0.605 4.567 3.960 0.004 0.000 0.291 170 G C -1.631 173.263 174.900 -0.009 0.000 1.445 170 G CA -0.977 44.123 45.100 -0.001 0.000 0.814 170 G HN 0.400 nan 8.290 nan 0.000 0.495 171 M N 0.454 120.054 119.600 -0.001 0.000 2.446 171 M HA 0.603 5.085 4.480 0.004 0.000 0.294 171 M C -0.729 175.573 176.300 0.003 0.000 1.158 171 M CA -0.768 54.530 55.300 -0.004 0.000 0.899 171 M CB 2.661 35.259 32.600 -0.003 0.000 1.687 171 M HN 0.675 nan 8.290 nan 0.000 0.455 172 M N 0.327 119.927 119.600 -0.000 0.000 2.716 172 M HA 0.827 5.310 4.480 0.004 0.000 0.307 172 M C -0.839 175.469 176.300 0.012 0.000 1.223 172 M CA -0.501 54.806 55.300 0.012 0.000 0.871 172 M CB 2.007 34.612 32.600 0.008 0.000 1.739 172 M HN 0.385 nan 8.290 nan 0.000 0.475 173 T N 0.145 114.711 114.554 0.021 0.000 2.971 173 T HA 0.574 4.926 4.350 0.004 0.000 0.304 173 T C -1.267 173.460 174.700 0.046 0.000 1.038 173 T CA -0.673 61.441 62.100 0.024 0.000 1.007 173 T CB 1.807 70.681 68.868 0.011 0.000 1.055 173 T HN 0.849 nan 8.240 nan 0.000 0.451 174 T N 2.508 117.110 114.554 0.080 0.000 2.771 174 T HA 0.537 4.890 4.350 0.004 0.000 0.281 174 T C -0.389 174.384 174.700 0.122 0.000 0.982 174 T CA -0.473 61.713 62.100 0.144 0.000 0.978 174 T CB 0.362 69.402 68.868 0.287 0.000 0.930 174 T HN 0.327 nan 8.240 nan 0.000 0.447 175 V N 7.664 127.619 119.914 0.068 0.000 2.368 175 V HA 0.343 4.465 4.120 0.004 0.000 0.266 175 V C 0.164 176.298 176.094 0.068 0.000 1.045 175 V CA -0.555 61.775 62.300 0.049 0.000 0.899 175 V CB 0.294 32.113 31.823 -0.008 0.000 1.006 175 V HN 0.823 nan 8.190 nan 0.000 0.470 176 H N 3.180 122.238 119.070 -0.020 0.000 2.600 176 H HA 0.446 5.006 4.556 0.008 0.000 0.357 176 H C -0.128 175.165 175.328 -0.058 0.000 1.106 176 H CA -0.480 55.538 56.048 -0.050 0.000 1.193 176 H CB 2.235 31.997 29.762 0.001 0.000 1.594 176 H HN 0.573 nan 8.280 nan 0.000 0.526 177 S N 3.184 118.845 115.700 -0.065 0.000 2.573 177 S HA 0.023 4.496 4.470 0.004 0.000 0.277 177 S C -0.311 174.360 174.600 0.118 0.000 1.346 177 S CA -0.275 57.871 58.200 -0.090 0.000 1.034 177 S CB -0.099 62.932 63.200 -0.281 0.000 0.879 177 S HN 0.462 nan 8.310 nan 0.000 0.528 178 Y N 0.574 120.933 120.300 0.098 0.000 2.426 178 Y HA 0.535 5.087 4.550 0.002 0.000 0.344 178 Y C 0.723 176.673 175.900 0.084 0.000 1.256 178 Y CA -0.846 57.301 58.100 0.078 0.000 1.451 178 Y CB -0.397 38.083 38.460 0.035 0.000 1.342 178 Y HN 0.617 nan 8.280 nan 0.000 0.600 179 T N -2.058 112.699 114.554 0.339 0.000 2.831 179 T HA 0.326 4.678 4.350 0.004 0.000 0.287 179 T C 0.269 175.083 174.700 0.190 0.000 1.070 179 T CA -1.037 61.204 62.100 0.235 0.000 1.010 179 T CB 1.192 70.149 68.868 0.149 0.000 1.264 179 T HN 0.607 nan 8.240 nan 0.000 0.532 180 N N 0.369 119.149 118.700 0.134 0.000 2.573 180 N HA -0.036 4.707 4.740 0.004 0.000 0.187 180 N C 0.888 176.443 175.510 0.074 0.000 1.107 180 N CA 0.660 53.764 53.050 0.090 0.000 0.918 180 N CB -0.319 38.210 38.487 0.071 0.000 0.966 180 N HN 0.740 nan 8.380 nan 0.000 0.448 181 D N -0.017 120.435 120.400 0.088 0.000 2.355 181 D HA 0.006 4.648 4.640 0.004 0.000 0.218 181 D C 0.687 177.097 176.300 0.184 0.000 1.004 181 D CA 0.445 54.514 54.000 0.115 0.000 0.880 181 D CB 0.485 41.353 40.800 0.114 0.000 0.911 181 D HN 0.270 nan 8.370 nan 0.000 0.528 182 Q N -0.428 119.436 119.800 0.108 0.000 2.214 182 Q HA 0.438 4.780 4.340 0.004 0.000 0.168 182 Q C -0.109 175.925 176.000 0.057 0.000 1.047 182 Q CA -0.586 55.255 55.803 0.062 0.000 1.102 182 Q CB 0.808 29.551 28.738 0.009 0.000 1.458 182 Q HN -0.069 nan 8.270 nan 0.000 0.561 183 R N 0.158 120.657 120.500 -0.001 0.000 2.744 183 R HA 0.371 4.714 4.340 0.004 0.000 0.279 183 R C 0.935 177.193 176.300 -0.071 0.000 0.977 183 R CA -0.392 55.702 56.100 -0.010 0.000 0.906 183 R CB 0.915 31.225 30.300 0.017 0.000 1.197 183 R HN 0.637 nan 8.270 nan 0.000 0.463 184 I N 0.873 121.401 120.570 -0.070 0.000 2.162 184 I HA -0.093 4.079 4.170 0.004 0.000 0.238 184 I C 0.491 176.564 176.117 -0.073 0.000 1.076 184 I CA 1.452 62.696 61.300 -0.094 0.000 1.353 184 I CB 0.167 38.126 38.000 -0.068 0.000 1.063 184 I HN 0.196 nan 8.210 nan 0.000 0.408 185 L N 0.824 122.020 121.223 -0.045 0.000 2.441 185 L HA 0.267 4.610 4.340 0.004 0.000 0.270 185 L C -1.293 175.565 176.870 -0.021 0.000 0.973 185 L CA -0.945 53.875 54.840 -0.033 0.000 0.842 185 L CB 1.704 43.747 42.059 -0.027 0.000 1.239 185 L HN 0.034 nan 8.230 nan 0.000 0.406 186 D N 4.045 124.433 120.400 -0.019 0.000 8.176 186 D HA -0.151 4.491 4.640 0.004 0.000 0.129 186 D C -0.692 175.608 176.300 0.001 0.000 1.240 186 D CA 1.417 55.411 54.000 -0.009 0.000 0.870 186 D CB -0.149 40.645 40.800 -0.010 0.000 1.709 186 D HN 0.231 nan 8.370 nan 0.000 0.979 187 L N 2.678 123.909 121.223 0.013 0.000 2.350 187 L HA 0.515 4.858 4.340 0.004 0.000 0.260 187 L C -2.012 174.884 176.870 0.043 0.000 1.015 187 L CA -2.217 52.636 54.840 0.020 0.000 0.821 187 L CB 2.133 44.203 42.059 0.019 0.000 1.370 187 L HN 0.069 nan 8.230 nan 0.000 0.416 191 K N 0.693 121.187 120.400 0.155 0.000 2.209 191 K HA -0.084 4.238 4.320 0.004 0.000 0.204 191 K C 0.301 177.018 176.600 0.196 0.000 1.048 191 K CA 0.966 57.332 56.287 0.132 0.000 0.940 191 K CB 0.225 32.759 32.500 0.055 0.000 0.729 191 K HN 0.254 nan 8.250 nan 0.000 0.451 192 D N 0.944 121.571 120.400 0.379 0.000 2.412 192 D HA 0.084 4.726 4.640 0.004 0.000 0.224 192 D C 0.822 177.099 176.300 -0.039 0.000 1.093 192 D CA -0.195 53.847 54.000 0.069 0.000 0.850 192 D CB 0.929 41.687 40.800 -0.070 0.000 1.046 192 D HN -0.054 nan 8.370 nan 0.000 0.507 193 L N 3.440 124.657 121.223 -0.009 0.000 2.353 193 L HA -0.108 4.235 4.340 0.004 0.000 0.220 193 L C 2.361 179.197 176.870 -0.057 0.000 1.133 193 L CA 0.634 55.464 54.840 -0.018 0.000 0.798 193 L CB -0.119 41.938 42.059 -0.004 0.000 0.922 193 L HN 0.273 nan 8.230 nan 0.000 0.445 194 R N 0.027 120.472 120.500 -0.092 0.000 2.080 194 R HA 0.015 4.357 4.340 0.004 0.000 0.222 194 R C 2.105 178.313 176.300 -0.154 0.000 1.107 194 R CA 0.554 56.596 56.100 -0.097 0.000 0.980 194 R CB -0.280 29.971 30.300 -0.082 0.000 0.879 194 R HN 0.337 nan 8.270 nan 0.000 0.439 195 R N 0.914 121.239 120.500 -0.292 0.000 2.285 195 R HA 0.061 4.403 4.340 0.004 0.000 0.213 195 R C 1.996 178.089 176.300 -0.344 0.000 1.068 195 R CA 0.717 56.556 56.100 -0.435 0.000 1.004 195 R CB -0.132 29.649 30.300 -0.865 0.000 0.873 195 R HN 0.171 nan 8.270 nan 0.000 0.467 196 A N 1.235 123.940 122.820 -0.192 0.000 2.015 196 A HA -0.059 4.263 4.320 0.004 0.000 0.219 196 A C 0.763 178.331 177.584 -0.026 0.000 1.163 196 A CA 0.753 52.782 52.037 -0.014 0.000 0.646 196 A CB 0.014 19.029 19.000 0.025 0.000 0.806 196 A HN 0.034 nan 8.150 nan 0.000 0.448 197 R N -0.126 120.341 120.500 -0.054 0.000 2.490 197 R HA 0.462 4.805 4.340 0.004 0.000 0.278 197 R C 0.285 176.556 176.300 -0.049 0.000 1.069 197 R CA 0.176 56.251 56.100 -0.042 0.000 1.080 197 R CB -0.190 30.087 30.300 -0.039 0.000 1.030 197 R HN 0.241 nan 8.270 nan 0.000 0.491 198 A N 2.057 124.850 122.820 -0.045 0.000 2.567 198 A HA 0.078 4.400 4.320 0.004 0.000 0.263 198 A C 1.463 178.999 177.584 -0.079 0.000 1.030 198 A CA 0.844 52.843 52.037 -0.062 0.000 0.833 198 A CB -0.251 18.720 19.000 -0.049 0.000 0.924 198 A HN 0.862 nan 8.150 nan 0.000 0.518 199 A N 3.275 126.014 122.820 -0.134 0.000 1.933 199 A HA 0.160 4.482 4.320 0.004 0.000 0.218 199 A C 2.143 179.645 177.584 -0.137 0.000 1.175 199 A CA 1.923 53.862 52.037 -0.163 0.000 0.628 199 A CB -0.438 18.363 19.000 -0.332 0.000 0.814 199 A HN 1.807 nan 8.150 nan 0.000 0.444 200 A N -1.371 121.334 122.820 -0.192 0.000 2.251 200 A HA 0.210 4.532 4.320 0.004 0.000 0.209 200 A C 1.554 179.140 177.584 0.003 0.000 1.187 200 A CA 0.614 52.611 52.037 -0.065 0.000 0.823 200 A CB -0.056 18.884 19.000 -0.101 0.000 0.846 200 A HN 0.361 nan 8.150 nan 0.000 0.486 201 E N -0.426 119.766 120.200 -0.014 0.000 2.447 201 E HA 0.186 4.538 4.350 0.004 0.000 0.204 201 E C -0.206 176.399 176.600 0.009 0.000 0.977 201 E CA 0.371 56.770 56.400 -0.002 0.000 0.950 201 E CB 0.598 30.289 29.700 -0.015 0.000 0.975 201 E HN 0.383 nan 8.360 nan 0.000 0.496 202 S N -0.050 115.657 115.700 0.012 0.000 2.627 202 S HA 0.525 4.997 4.470 0.004 0.000 0.283 202 S C -0.132 174.485 174.600 0.029 0.000 1.127 202 S CA -0.666 57.542 58.200 0.015 0.000 0.863 202 S CB 1.824 65.025 63.200 0.000 0.000 1.121 202 S HN -0.010 nan 8.310 nan 0.000 0.479 203 I N 2.122 122.705 120.570 0.023 0.000 2.396 203 I HA 0.310 4.482 4.170 0.004 0.000 0.289 203 I C -0.724 175.400 176.117 0.011 0.000 1.056 203 I CA 0.190 61.505 61.300 0.024 0.000 1.365 203 I CB 0.253 38.264 38.000 0.018 0.000 1.407 203 I HN 0.371 nan 8.210 nan 0.000 0.509 204 I N 8.928 129.504 120.570 0.011 0.000 2.420 204 I HA 0.316 4.489 4.170 0.004 0.000 0.282 204 I C -2.424 173.684 176.117 -0.015 0.000 1.019 204 I CA -2.058 59.236 61.300 -0.009 0.000 1.130 204 I CB 1.417 39.405 38.000 -0.019 0.000 1.262 204 I HN 0.209 nan 8.210 nan 0.000 0.454 205 P HA 0.184 nan 4.420 nan 0.000 0.271 205 P C -0.158 177.121 177.300 -0.036 0.000 1.216 205 P CA 0.306 63.394 63.100 -0.020 0.000 0.776 205 P CB 1.189 32.880 31.700 -0.016 0.000 0.881 206 T N 0.264 114.795 114.554 -0.038 0.000 2.649 206 T HA 0.467 4.820 4.350 0.004 0.000 0.305 206 T C -0.995 173.678 174.700 -0.044 0.000 1.409 206 T CA -0.372 61.697 62.100 -0.053 0.000 1.021 206 T CB 0.160 68.979 68.868 -0.082 0.000 1.726 206 T HN 0.369 nan 8.240 nan 0.000 0.475 207 T N 0.135 114.660 114.554 -0.049 0.000 2.913 207 T HA 0.610 4.962 4.350 0.004 0.000 0.287 207 T C -0.073 174.597 174.700 -0.050 0.000 1.008 207 T CA -0.458 61.619 62.100 -0.038 0.000 1.067 207 T CB 1.209 70.060 68.868 -0.027 0.000 0.996 207 T HN 0.693 nan 8.240 nan 0.000 0.513 208 T N 0.249 114.784 114.554 -0.032 0.000 2.848 208 T HA 0.549 4.902 4.350 0.004 0.000 0.285 208 T C 1.469 176.158 174.700 -0.017 0.000 0.995 208 T CA -0.089 61.996 62.100 -0.025 0.000 0.970 208 T CB 0.895 69.767 68.868 0.006 0.000 0.976 208 T HN 0.839 nan 8.240 nan 0.000 0.441 209 G N 2.488 111.279 108.800 -0.016 0.000 2.479 209 G HA2 -0.051 3.911 3.960 0.004 0.000 0.220 209 G HA3 -0.051 3.911 3.960 0.004 0.000 0.220 209 G C 1.605 176.496 174.900 -0.015 0.000 1.115 209 G CA 0.895 45.988 45.100 -0.012 0.000 0.757 209 G HN 0.955 nan 8.290 nan 0.000 0.560 210 A N 0.464 123.274 122.820 -0.017 0.000 2.067 210 A HA 0.542 4.864 4.320 0.004 0.000 0.219 210 A C 1.787 179.345 177.584 -0.044 0.000 1.158 210 A CA 1.051 53.065 52.037 -0.038 0.000 0.661 210 A CB -0.380 18.589 19.000 -0.051 0.000 0.801 210 A HN 0.850 nan 8.150 nan 0.000 0.452 211 A N -0.216 122.585 122.820 -0.031 0.000 2.491 211 A HA 0.431 4.754 4.320 0.004 0.000 0.261 211 A C 1.035 178.599 177.584 -0.033 0.000 1.101 211 A CA 0.642 52.660 52.037 -0.032 0.000 0.772 211 A CB -0.329 18.658 19.000 -0.022 0.000 1.043 211 A HN 0.552 nan 8.150 nan 0.000 0.501 212 K N 0.439 120.814 120.400 -0.042 0.000 3.495 212 K HA -0.330 3.992 4.320 0.004 0.000 0.288 212 K C 1.384 177.959 176.600 -0.042 0.000 0.908 212 K CA 1.617 57.879 56.287 -0.040 0.000 1.231 212 K CB -1.873 30.610 32.500 -0.029 0.000 1.399 212 K HN 1.045 nan 8.250 nan 0.000 0.465 213 A N 1.253 124.050 122.820 -0.039 0.000 2.119 213 A HA 0.051 4.373 4.320 0.004 0.000 0.217 213 A C 2.089 179.643 177.584 -0.048 0.000 1.153 213 A CA 1.495 53.511 52.037 -0.035 0.000 0.692 213 A CB -0.121 18.865 19.000 -0.023 0.000 0.799 213 A HN 0.135 nan 8.150 nan 0.000 0.458 214 V N -0.104 119.769 119.914 -0.068 0.000 2.469 214 V HA -0.292 3.831 4.120 0.004 0.000 0.251 214 V C 2.973 179.019 176.094 -0.079 0.000 1.064 214 V CA 1.782 64.028 62.300 -0.089 0.000 1.066 214 V CB -1.030 30.718 31.823 -0.125 0.000 0.667 214 V HN 0.616 nan 8.190 nan 0.000 0.461 215 A N -0.453 122.324 122.820 -0.071 0.000 2.019 215 A HA -0.140 4.182 4.320 0.004 0.000 0.219 215 A C 2.171 179.726 177.584 -0.047 0.000 1.164 215 A CA 1.462 53.462 52.037 -0.063 0.000 0.644 215 A CB -0.453 18.514 19.000 -0.055 0.000 0.805 215 A HN 0.534 nan 8.150 nan 0.000 0.449 216 L N -0.392 120.806 121.223 -0.041 0.000 2.131 216 L HA -0.143 4.199 4.340 0.004 0.000 0.210 216 L C 2.366 179.216 176.870 -0.034 0.000 1.092 216 L CA 1.611 56.431 54.840 -0.032 0.000 0.759 216 L CB -0.308 41.735 42.059 -0.027 0.000 0.903 216 L HN 0.500 nan 8.230 nan 0.000 0.435 217 V N -4.522 115.367 119.914 -0.042 0.000 3.621 217 V HA 0.183 4.305 4.120 0.004 0.000 0.263 217 V C 0.892 176.961 176.094 -0.041 0.000 1.272 217 V CA 0.007 62.282 62.300 -0.041 0.000 1.080 217 V CB 0.356 32.152 31.823 -0.046 0.000 0.816 217 V HN 0.184 nan 8.190 nan 0.000 0.451 218 L N 1.325 122.517 121.223 -0.052 0.000 2.529 218 L HA 0.458 4.800 4.340 0.004 0.000 0.246 218 L C -1.876 174.957 176.870 -0.061 0.000 1.394 218 L CA -1.375 53.433 54.840 -0.054 0.000 0.906 218 L CB 1.716 43.727 42.059 -0.080 0.000 1.170 218 L HN 0.043 nan 8.230 nan 0.000 0.501 219 P HA -0.213 nan 4.420 nan 0.000 0.217 219 P C 1.077 178.351 177.300 -0.042 0.000 1.148 219 P CA 1.334 64.414 63.100 -0.034 0.000 0.834 219 P CB 0.319 32.010 31.700 -0.014 0.000 0.783 220 E N -0.879 119.297 120.200 -0.040 0.000 2.333 220 E HA -0.096 4.256 4.350 0.004 0.000 0.198 220 E C 1.339 177.848 176.600 -0.153 0.000 1.007 220 E CA 0.627 57.002 56.400 -0.042 0.000 0.845 220 E CB -0.385 29.353 29.700 0.063 0.000 0.766 220 E HN 0.338 nan 8.360 nan 0.000 0.507 221 L N 0.744 121.850 121.223 -0.196 0.000 2.628 221 L HA 0.116 4.458 4.340 0.004 0.000 0.229 221 L C 0.791 177.586 176.870 -0.126 0.000 1.137 221 L CA -0.236 54.470 54.840 -0.223 0.000 0.909 221 L CB -0.025 41.880 42.059 -0.256 0.000 1.137 221 L HN -0.078 nan 8.230 nan 0.000 0.470 222 K N 1.041 121.389 120.400 -0.087 0.000 2.511 222 K HA 0.075 4.398 4.320 0.004 0.000 0.280 222 K C 1.288 177.858 176.600 -0.051 0.000 1.008 222 K CA 1.013 57.265 56.287 -0.058 0.000 1.050 222 K CB 0.304 32.780 32.500 -0.039 0.000 0.889 222 K HN 0.243 nan 8.250 nan 0.000 0.484 223 G N 3.559 112.333 108.800 -0.043 0.000 2.196 223 G HA2 -0.328 3.635 3.960 0.004 0.000 0.268 223 G HA3 -0.328 3.635 3.960 0.004 0.000 0.268 223 G C 0.607 175.485 174.900 -0.037 0.000 0.975 223 G CA 0.874 45.954 45.100 -0.034 0.000 0.648 223 G HN 0.749 nan 8.290 nan 0.000 0.538 224 K N -0.821 119.547 120.400 -0.054 0.000 2.361 224 K HA 0.432 4.754 4.320 0.004 0.000 0.194 224 K C 0.792 177.361 176.600 -0.051 0.000 1.032 224 K CA 0.296 56.551 56.287 -0.053 0.000 1.048 224 K CB 0.451 32.903 32.500 -0.081 0.000 0.842 224 K HN 0.411 nan 8.250 nan 0.000 0.526 225 L N 0.228 121.418 121.223 -0.056 0.000 2.350 225 L HA 0.447 4.790 4.340 0.004 0.000 0.260 225 L C -0.594 176.251 176.870 -0.041 0.000 1.015 225 L CA -1.110 53.699 54.840 -0.052 0.000 0.821 225 L CB 1.793 43.808 42.059 -0.073 0.000 1.370 225 L HN -0.087 nan 8.230 nan 0.000 0.416 226 N N -0.485 118.195 118.700 -0.033 0.000 3.116 226 N HA 0.814 5.556 4.740 0.004 0.000 0.244 226 N C -1.101 174.397 175.510 -0.021 0.000 1.485 226 N CA 0.304 53.338 53.050 -0.026 0.000 0.884 226 N CB 2.565 41.040 38.487 -0.020 0.000 1.415 226 N HN 0.865 nan 8.380 nan 0.000 0.524 227 G N -0.416 108.374 108.800 -0.016 0.000 2.325 227 G HA2 0.511 4.473 3.960 0.004 0.000 0.295 227 G HA3 0.511 4.473 3.960 0.004 0.000 0.295 227 G C -1.572 173.323 174.900 -0.008 0.000 1.274 227 G CA -0.025 45.069 45.100 -0.010 0.000 0.857 227 G HN 0.776 nan 8.290 nan 0.000 0.499 228 M N -1.519 118.080 119.600 -0.001 0.000 2.924 228 M HA 0.900 5.383 4.480 0.004 0.000 0.271 228 M C -0.920 175.385 176.300 0.008 0.000 1.280 228 M CA -0.965 54.334 55.300 -0.003 0.000 0.813 228 M CB 1.693 34.290 32.600 -0.005 0.000 1.658 228 M HN 1.821 nan 8.290 nan 0.000 0.467 229 A N 1.367 124.186 122.820 -0.001 0.000 2.384 229 A HA 0.940 5.262 4.320 0.004 0.000 0.312 229 A C -1.067 176.521 177.584 0.007 0.000 1.113 229 A CA -0.852 51.192 52.037 0.012 0.000 0.779 229 A CB 2.019 21.000 19.000 -0.033 0.000 1.307 229 A HN 0.847 nan 8.150 nan 0.000 0.436 230 M N 2.503 122.122 119.600 0.031 0.000 2.035 230 M HA 0.320 4.803 4.480 0.004 0.000 0.286 230 M C -0.718 175.613 176.300 0.052 0.000 0.907 230 M CA -0.403 54.913 55.300 0.027 0.000 0.935 230 M CB 1.157 33.772 32.600 0.026 0.000 1.557 230 M HN 0.624 nan 8.290 nan 0.000 0.426 231 R N 2.065 122.587 120.500 0.037 0.000 2.438 231 R HA 0.627 4.969 4.340 0.004 0.000 0.287 231 R C -0.060 176.294 176.300 0.090 0.000 1.077 231 R CA -0.166 55.979 56.100 0.075 0.000 1.034 231 R CB 0.915 31.242 30.300 0.046 0.000 0.993 231 R HN 0.603 nan 8.270 nan 0.000 0.459 232 V N 0.221 120.206 119.914 0.118 0.000 3.141 232 V HA 0.585 4.707 4.120 0.004 0.000 0.312 232 V C -2.524 173.674 176.094 0.174 0.000 1.157 232 V CA -2.605 59.761 62.300 0.110 0.000 1.041 232 V CB 2.556 34.419 31.823 0.067 0.000 1.071 232 V HN 0.447 nan 8.190 nan 0.000 0.441 233 P HA 0.274 nan 4.420 nan 0.000 0.226 233 P C -0.443 176.943 177.300 0.143 0.000 1.783 233 P CA 0.366 63.624 63.100 0.263 0.000 0.980 233 P CB -0.605 31.194 31.700 0.166 0.000 1.967 234 T N -2.629 111.890 114.554 -0.059 0.000 2.900 234 T HA 0.462 4.815 4.350 0.004 0.000 0.295 234 T C -2.421 171.842 174.700 -0.728 0.000 1.044 234 T CA -2.407 59.555 62.100 -0.230 0.000 0.995 234 T CB 2.561 71.345 68.868 -0.139 0.000 1.072 234 T HN -0.152 nan 8.240 nan 0.000 0.473 235 P HA 0.182 nan 4.420 nan 0.000 0.240 235 P C -0.128 176.893 177.300 -0.466 0.000 1.190 235 P CA 0.357 62.973 63.100 -0.807 0.000 0.781 235 P CB 0.153 31.667 31.700 -0.311 0.000 0.931 236 N N -1.311 117.188 118.700 -0.334 0.000 2.935 236 N HA 0.340 5.083 4.740 0.004 0.000 0.248 236 N C -1.933 173.456 175.510 -0.202 0.000 1.276 236 N CA -0.294 52.617 53.050 -0.231 0.000 0.906 236 N CB 1.222 39.603 38.487 -0.177 0.000 1.564 236 N HN -0.283 nan 8.380 nan 0.000 0.500 237 V N 0.210 119.994 119.914 -0.218 0.000 3.256 237 V HA -0.030 4.093 4.120 0.004 0.000 0.469 237 V C -0.791 175.117 176.094 -0.310 0.000 0.682 237 V CA -0.018 62.157 62.300 -0.208 0.000 2.010 237 V CB -1.264 30.518 31.823 -0.069 0.000 2.471 237 V HN 0.815 nan 8.190 nan 0.000 0.498 238 S N 1.975 117.357 115.700 -0.530 0.000 2.661 238 S HA 0.927 5.400 4.470 0.004 0.000 0.285 238 S C -0.715 173.639 174.600 -0.410 0.000 1.138 238 S CA -0.310 57.501 58.200 -0.648 0.000 0.855 238 S CB 2.560 64.992 63.200 -1.279 0.000 1.136 238 S HN 1.813 nan 8.310 nan 0.000 0.484 239 V N 1.574 121.391 119.914 -0.162 0.000 2.711 239 V HA 0.586 4.709 4.120 0.004 0.000 0.304 239 V C -1.324 174.803 176.094 0.055 0.000 1.097 239 V CA -0.433 61.786 62.300 -0.134 0.000 0.906 239 V CB 1.716 33.108 31.823 -0.719 0.000 1.015 239 V HN 0.702 nan 8.190 nan 0.000 0.427 240 V N 5.360 125.352 119.914 0.130 0.000 2.509 240 V HA 0.497 4.620 4.120 0.004 0.000 0.284 240 V C -0.393 175.702 176.094 0.002 0.000 1.047 240 V CA -0.162 62.202 62.300 0.107 0.000 0.952 240 V CB 1.799 33.708 31.823 0.143 0.000 0.988 240 V HN 0.971 nan 8.190 nan 0.000 0.469 241 D N 4.415 124.824 120.400 0.015 0.000 2.454 241 D HA 0.375 5.018 4.640 0.004 0.000 0.247 241 D C -1.060 175.267 176.300 0.045 0.000 1.129 241 D CA -0.383 53.607 54.000 -0.017 0.000 0.877 241 D CB 1.429 42.201 40.800 -0.046 0.000 1.082 241 D HN 0.334 nan 8.370 nan 0.000 0.537 242 L N 4.224 125.508 121.223 0.101 0.000 2.307 242 L HA 0.625 4.968 4.340 0.004 0.000 0.284 242 L C -1.448 175.468 176.870 0.077 0.000 1.023 242 L CA -0.596 54.315 54.840 0.118 0.000 0.810 242 L CB 1.766 43.972 42.059 0.245 0.000 1.231 242 L HN 0.189 nan 8.230 nan 0.000 0.423 243 V N 5.354 125.295 119.914 0.045 0.000 2.409 243 V HA 0.890 5.012 4.120 0.004 0.000 0.291 243 V C 0.008 176.122 176.094 0.033 0.000 1.020 243 V CA -0.090 62.228 62.300 0.030 0.000 0.848 243 V CB 1.022 32.852 31.823 0.012 0.000 0.990 243 V HN 1.007 nan 8.190 nan 0.000 0.430 244 A N 4.203 127.047 122.820 0.041 0.000 2.454 244 A HA 0.868 5.191 4.320 0.004 0.000 0.302 244 A C -0.756 176.848 177.584 0.034 0.000 1.079 244 A CA -0.690 51.372 52.037 0.042 0.000 0.731 244 A CB 1.654 20.694 19.000 0.067 0.000 1.299 244 A HN 0.600 nan 8.150 nan 0.000 0.413 245 E N 1.258 121.478 120.200 0.033 0.000 2.197 245 E HA 0.511 4.863 4.350 0.004 0.000 0.281 245 E C -0.885 175.745 176.600 0.050 0.000 0.995 245 E CA -0.119 56.299 56.400 0.029 0.000 0.808 245 E CB 1.402 31.116 29.700 0.023 0.000 1.093 245 E HN 0.558 nan 8.360 nan 0.000 0.394 246 L N 1.837 123.088 121.223 0.046 0.000 2.332 246 L HA 0.330 4.672 4.340 0.004 0.000 0.269 246 L C 1.557 178.469 176.870 0.070 0.000 1.016 246 L CA -0.605 54.283 54.840 0.080 0.000 0.809 246 L CB 1.070 43.169 42.059 0.068 0.000 1.280 246 L HN 0.498 nan 8.230 nan 0.000 0.447 247 E N 0.205 120.462 120.200 0.096 0.000 2.051 247 E HA 0.001 4.354 4.350 0.004 0.000 0.189 247 E C -0.114 176.524 176.600 0.063 0.000 0.979 247 E CA 0.813 57.256 56.400 0.072 0.000 0.803 247 E CB 0.338 30.080 29.700 0.070 0.000 0.761 247 E HN 0.369 nan 8.360 nan 0.000 0.451 248 K N 1.731 122.188 120.400 0.094 0.000 2.144 248 K HA 0.146 4.469 4.320 0.004 0.000 0.270 248 K C -0.237 176.376 176.600 0.022 0.000 1.005 248 K CA -0.242 56.095 56.287 0.083 0.000 0.932 248 K CB 1.394 33.997 32.500 0.171 0.000 1.021 248 K HN 0.014 nan 8.250 nan 0.000 0.462 249 E N 1.915 122.117 120.200 0.002 0.000 2.344 249 E HA 0.158 4.511 4.350 0.004 0.000 0.270 249 E C -0.579 175.969 176.600 -0.087 0.000 1.021 249 E CA -0.575 55.803 56.400 -0.038 0.000 0.887 249 E CB 0.709 30.397 29.700 -0.020 0.000 0.997 249 E HN 0.384 nan 8.360 nan 0.000 0.429 250 V N 0.891 120.712 119.914 -0.155 0.000 3.160 250 V HA 0.743 4.866 4.120 0.004 0.000 0.310 250 V C -0.212 175.784 176.094 -0.164 0.000 1.181 250 V CA -0.295 61.860 62.300 -0.242 0.000 1.047 250 V CB 1.508 32.992 31.823 -0.566 0.000 1.068 250 V HN 0.835 nan 8.190 nan 0.000 0.441 251 T N -1.868 112.598 114.554 -0.147 0.000 2.940 251 T HA 0.602 4.954 4.350 0.004 0.000 0.288 251 T C 0.844 175.486 174.700 -0.096 0.000 1.045 251 T CA -0.013 62.032 62.100 -0.091 0.000 1.018 251 T CB 1.554 70.392 68.868 -0.049 0.000 1.151 251 T HN 0.704 nan 8.240 nan 0.000 0.529 252 V N 1.277 121.157 119.914 -0.057 0.000 2.287 252 V HA -0.145 3.978 4.120 0.004 0.000 0.248 252 V C 2.718 178.807 176.094 -0.008 0.000 1.053 252 V CA 2.220 64.500 62.300 -0.035 0.000 1.027 252 V CB -1.074 30.739 31.823 -0.016 0.000 0.646 252 V HN 0.917 nan 8.190 nan 0.000 0.447 253 E N 0.147 120.347 120.200 0.000 0.000 2.097 253 E HA -0.243 4.110 4.350 0.004 0.000 0.196 253 E C 2.152 178.770 176.600 0.031 0.000 1.000 253 E CA 1.657 58.071 56.400 0.023 0.000 0.804 253 E CB -0.289 29.421 29.700 0.017 0.000 0.740 253 E HN 0.701 nan 8.360 nan 0.000 0.454 254 E N -0.235 119.970 120.200 0.008 0.000 2.072 254 E HA -0.104 4.248 4.350 0.004 0.000 0.190 254 E C 2.095 178.768 176.600 0.122 0.000 0.982 254 E CA 1.000 57.430 56.400 0.050 0.000 0.803 254 E CB 0.037 29.739 29.700 0.003 0.000 0.755 254 E HN 0.050 nan 8.360 nan 0.000 0.453 255 V N 1.734 121.648 119.914 -0.001 0.000 2.261 255 V HA -0.310 3.812 4.120 0.004 0.000 0.246 255 V C 1.846 178.044 176.094 0.173 0.000 1.047 255 V CA 2.086 64.438 62.300 0.087 0.000 1.015 255 V CB -0.660 31.137 31.823 -0.044 0.000 0.642 255 V HN 0.294 nan 8.190 nan 0.000 0.446 256 N N 0.014 118.792 118.700 0.131 0.000 2.104 256 N HA -0.170 4.573 4.740 0.004 0.000 0.190 256 N C 1.899 177.447 175.510 0.062 0.000 1.024 256 N CA 1.182 54.355 53.050 0.204 0.000 0.853 256 N CB -0.262 38.373 38.487 0.246 0.000 1.008 256 N HN 0.498 nan 8.380 nan 0.000 0.424 257 A N 1.067 123.908 122.820 0.036 0.000 1.933 257 A HA -0.009 4.313 4.320 0.004 0.000 0.218 257 A C 2.296 179.857 177.584 -0.039 0.000 1.175 257 A CA 1.626 53.639 52.037 -0.040 0.000 0.628 257 A CB -0.698 18.307 19.000 0.010 0.000 0.814 257 A HN 0.360 nan 8.150 nan 0.000 0.444 258 A N -0.222 122.641 122.820 0.071 0.000 1.898 258 A HA 0.003 4.325 4.320 0.004 0.000 0.216 258 A C 2.166 179.759 177.584 0.014 0.000 1.181 258 A CA 1.398 53.467 52.037 0.052 0.000 0.620 258 A CB -0.576 18.502 19.000 0.130 0.000 0.819 258 A HN 0.462 nan 8.150 nan 0.000 0.442 259 L N -0.521 120.738 121.223 0.059 0.000 2.017 259 L HA -0.213 4.129 4.340 0.004 0.000 0.208 259 L C 2.662 179.499 176.870 -0.056 0.000 1.073 259 L CA 2.032 56.917 54.840 0.075 0.000 0.745 259 L CB -0.452 41.724 42.059 0.194 0.000 0.894 259 L HN 0.498 nan 8.230 nan 0.000 0.432 260 K N 0.449 120.618 120.400 -0.385 0.000 2.097 260 K HA -0.190 4.133 4.320 0.004 0.000 0.206 260 K C 2.118 178.563 176.600 -0.259 0.000 1.049 260 K CA 1.336 57.222 56.287 -0.668 0.000 0.933 260 K CB -0.075 31.703 32.500 -1.203 0.000 0.717 260 K HN 0.259 nan 8.250 nan 0.000 0.442 261 A N 1.118 123.835 122.820 -0.171 0.000 1.877 261 A HA -0.088 4.234 4.320 0.004 0.000 0.216 261 A C 2.363 179.915 177.584 -0.054 0.000 1.186 261 A CA 1.836 53.818 52.037 -0.093 0.000 0.620 261 A CB -0.869 18.090 19.000 -0.068 0.000 0.822 261 A HN 0.495 nan 8.150 nan 0.000 0.443 262 A N -0.181 122.618 122.820 -0.036 0.000 1.933 262 A HA 0.163 4.486 4.320 0.004 0.000 0.218 262 A C 2.487 180.078 177.584 0.011 0.000 1.175 262 A CA 2.060 54.093 52.037 -0.006 0.000 0.628 262 A CB -0.972 18.037 19.000 0.016 0.000 0.814 262 A HN 1.064 nan 8.150 nan 0.000 0.444 263 A N -0.347 122.485 122.820 0.019 0.000 1.933 263 A HA -0.156 4.166 4.320 0.004 0.000 0.218 263 A C 1.889 179.491 177.584 0.030 0.000 1.175 263 A CA 1.673 53.740 52.037 0.049 0.000 0.628 263 A CB -0.406 18.654 19.000 0.100 0.000 0.814 263 A HN 0.630 nan 8.150 nan 0.000 0.444 264 E N -0.986 119.215 120.200 0.001 0.000 2.385 264 E HA 0.134 4.486 4.350 0.004 0.000 0.194 264 E C 1.510 178.109 176.600 -0.002 0.000 1.013 264 E CA 0.248 56.648 56.400 -0.000 0.000 0.866 264 E CB 0.130 29.819 29.700 -0.019 0.000 0.832 264 E HN 0.589 nan 8.360 nan 0.000 0.500 265 G N 1.433 110.230 108.800 -0.006 0.000 3.374 265 G HA2 -0.091 3.872 3.960 0.004 0.000 0.200 265 G HA3 -0.091 3.872 3.960 0.004 0.000 0.200 265 G C 0.904 175.804 174.900 0.000 0.000 1.801 265 G CA 0.204 45.301 45.100 -0.006 0.000 0.842 265 G HN 0.199 nan 8.290 nan 0.000 0.688 266 E N 0.068 120.266 120.200 -0.003 0.000 2.147 266 E HA -0.136 4.217 4.350 0.004 0.000 0.199 266 E C 1.811 178.413 176.600 0.004 0.000 1.005 266 E CA 1.153 57.552 56.400 -0.001 0.000 0.810 266 E CB -0.271 29.424 29.700 -0.007 0.000 0.736 266 E HN 0.297 nan 8.360 nan 0.000 0.460 267 L N 0.782 122.011 121.223 0.011 0.000 2.818 267 L HA 0.194 4.537 4.340 0.004 0.000 0.243 267 L C 0.637 177.524 176.870 0.027 0.000 1.185 267 L CA -0.485 54.366 54.840 0.019 0.000 0.988 267 L CB 0.239 42.317 42.059 0.032 0.000 1.292 267 L HN 0.006 nan 8.230 nan 0.000 0.519 268 K N 0.607 121.020 120.400 0.023 0.000 2.484 268 K HA 0.174 4.497 4.320 0.004 0.000 0.280 268 K C 1.253 177.868 176.600 0.026 0.000 1.013 268 K CA 1.168 57.471 56.287 0.027 0.000 1.029 268 K CB 0.330 32.842 32.500 0.021 0.000 0.902 268 K HN 0.227 nan 8.250 nan 0.000 0.481 269 G N 3.697 112.516 108.800 0.032 0.000 2.268 269 G HA2 -0.232 3.730 3.960 0.004 0.000 0.240 269 G HA3 -0.232 3.730 3.960 0.004 0.000 0.240 269 G C 0.584 175.502 174.900 0.030 0.000 1.010 269 G CA 0.225 45.341 45.100 0.026 0.000 0.618 269 G HN 0.531 nan 8.290 nan 0.000 0.516 270 I N -0.465 120.125 120.570 0.034 0.000 2.899 270 I HA 0.426 4.599 4.170 0.004 0.000 0.257 270 I C 1.005 177.160 176.117 0.064 0.000 1.115 270 I CA 0.440 61.762 61.300 0.037 0.000 1.451 270 I CB -0.589 37.422 38.000 0.019 0.000 1.251 270 I HN 0.253 nan 8.210 nan 0.000 0.456 271 L N 1.160 122.427 121.223 0.074 0.000 2.317 271 L HA 0.746 5.088 4.340 0.004 0.000 0.281 271 L C -0.310 176.627 176.870 0.112 0.000 1.024 271 L CA -0.184 54.719 54.840 0.105 0.000 0.810 271 L CB 1.322 43.450 42.059 0.116 0.000 1.240 271 L HN 0.162 nan 8.230 nan 0.000 0.427 272 A N 4.033 126.935 122.820 0.136 0.000 2.435 272 A HA 0.719 5.041 4.320 0.004 0.000 0.296 272 A C -2.027 175.689 177.584 0.219 0.000 1.147 272 A CA -0.479 51.655 52.037 0.161 0.000 0.775 272 A CB 1.181 20.271 19.000 0.150 0.000 1.340 272 A HN 0.748 nan 8.150 nan 0.000 0.427 273 Y N 0.514 120.858 120.300 0.073 0.000 2.354 273 Y HA 0.597 5.149 4.550 0.004 0.000 0.330 273 Y C -0.359 175.590 175.900 0.083 0.000 1.011 273 Y CA -0.217 57.922 58.100 0.064 0.000 1.099 273 Y CB 1.890 40.375 38.460 0.043 0.000 1.179 273 Y HN 0.757 nan 8.280 nan 0.000 0.442 274 S N 4.409 119.923 115.700 -0.310 0.000 2.532 274 S HA 0.390 4.863 4.470 0.004 0.000 0.299 274 S C -0.395 174.019 174.600 -0.310 0.000 1.105 274 S CA -0.572 57.526 58.200 -0.169 0.000 1.018 274 S CB 1.249 64.487 63.200 0.063 0.000 1.021 274 S HN 0.894 nan 8.310 nan 0.000 0.483 275 E N 2.079 122.181 120.200 -0.162 0.000 2.501 275 E HA 0.154 4.507 4.350 0.004 0.000 0.200 275 E C -0.307 176.276 176.600 -0.029 0.000 1.016 275 E CA -0.103 56.235 56.400 -0.102 0.000 0.921 275 E CB 0.466 30.162 29.700 -0.007 0.000 1.034 275 E HN 0.604 nan 8.360 nan 0.000 0.468 276 E N 2.060 122.251 120.200 -0.015 0.000 2.277 276 E HA 0.158 4.511 4.350 0.004 0.000 0.274 276 E C -2.238 174.379 176.600 0.028 0.000 1.022 276 E CA -2.088 54.310 56.400 -0.003 0.000 0.853 276 E CB 1.161 30.845 29.700 -0.028 0.000 1.086 276 E HN -0.031 nan 8.360 nan 0.000 0.397 277 P HA 0.242 nan 4.420 nan 0.000 0.232 277 P C -0.321 177.007 177.300 0.047 0.000 1.814 277 P CA 0.037 63.169 63.100 0.054 0.000 1.085 277 P CB 0.019 31.738 31.700 0.032 0.000 1.901 278 L N 1.969 123.236 121.223 0.073 0.000 2.416 278 L HA 0.664 5.006 4.340 0.004 0.000 0.263 278 L C 0.973 177.847 176.870 0.006 0.000 1.065 278 L CA -1.189 53.632 54.840 -0.031 0.000 0.798 278 L CB 1.287 43.242 42.059 -0.174 0.000 1.267 278 L HN 0.053 nan 8.230 nan 0.000 0.467 279 V N -3.264 116.549 119.914 -0.170 0.000 3.141 279 V HA 0.374 4.497 4.120 0.004 0.000 0.312 279 V C 0.821 176.651 176.094 -0.439 0.000 1.157 279 V CA -0.039 62.179 62.300 -0.138 0.000 1.041 279 V CB 1.468 33.280 31.823 -0.017 0.000 1.071 279 V HN 0.894 nan 8.190 nan 0.000 0.441 280 S N 0.664 116.183 115.700 -0.301 0.000 2.380 280 S HA -0.220 4.252 4.470 0.004 0.000 0.229 280 S C 1.750 176.227 174.600 -0.206 0.000 1.043 280 S CA 1.707 59.734 58.200 -0.288 0.000 1.038 280 S CB -0.709 62.544 63.200 0.088 0.000 0.872 280 S HN 0.817 nan 8.310 nan 0.000 0.456 281 R N 1.570 121.975 120.500 -0.158 0.000 2.159 281 R HA -0.032 4.311 4.340 0.004 0.000 0.237 281 R C 1.538 177.723 176.300 -0.191 0.000 1.131 281 R CA 1.366 57.381 56.100 -0.142 0.000 0.982 281 R CB -1.026 29.208 30.300 -0.111 0.000 0.868 281 R HN 0.582 nan 8.270 nan 0.000 0.453 282 D N -0.515 119.712 120.400 -0.287 0.000 2.263 282 D HA -0.146 4.496 4.640 0.004 0.000 0.208 282 D C 0.955 176.922 176.300 -0.555 0.000 0.971 282 D CA 1.071 54.820 54.000 -0.419 0.000 0.867 282 D CB -0.057 40.420 40.800 -0.538 0.000 0.929 282 D HN 0.314 nan 8.370 nan 0.000 0.492 283 Y N -0.060 120.039 120.300 -0.336 0.000 2.485 283 Y HA 0.127 4.680 4.550 0.006 0.000 0.260 283 Y C 0.569 176.388 175.900 -0.135 0.000 1.173 283 Y CA -0.669 57.278 58.100 -0.255 0.000 1.252 283 Y CB -0.075 38.190 38.460 -0.325 0.000 1.123 283 Y HN -0.224 nan 8.280 nan 0.000 0.524 284 N N 0.826 119.503 118.700 -0.037 0.000 2.438 284 N HA 0.289 5.032 4.740 0.004 0.000 0.267 284 N C 0.980 176.522 175.510 0.054 0.000 1.222 284 N CA 1.473 54.530 53.050 0.012 0.000 0.930 284 N CB 0.407 38.864 38.487 -0.050 0.000 1.083 284 N HN 0.486 nan 8.380 nan 0.000 0.476 285 G N 1.518 110.397 108.800 0.133 0.000 2.176 285 G HA2 -0.256 3.706 3.960 0.004 0.000 0.232 285 G HA3 -0.256 3.706 3.960 0.004 0.000 0.232 285 G C 0.186 175.081 174.900 -0.009 0.000 0.986 285 G CA 0.187 45.331 45.100 0.074 0.000 0.643 285 G HN 0.836 nan 8.290 nan 0.000 0.522 286 S N 0.878 116.592 115.700 0.023 0.000 2.537 286 S HA 0.422 4.894 4.470 0.004 0.000 0.286 286 S C 1.805 176.380 174.600 -0.043 0.000 1.299 286 S CA 1.408 59.622 58.200 0.023 0.000 1.067 286 S CB 0.807 64.111 63.200 0.174 0.000 0.864 286 S HN 1.245 nan 8.310 nan 0.000 0.494 287 T N 1.954 116.420 114.554 -0.147 0.000 3.060 287 T HA 0.177 4.529 4.350 0.004 0.000 0.249 287 T C 0.840 175.473 174.700 -0.111 0.000 1.079 287 T CA 0.301 62.208 62.100 -0.322 0.000 1.013 287 T CB -0.650 67.828 68.868 -0.650 0.000 0.975 287 T HN 0.661 nan 8.240 nan 0.000 0.518 288 V N -0.072 119.838 119.914 -0.006 0.000 3.319 288 V HA 0.449 4.571 4.120 0.004 0.000 0.303 288 V C 1.292 177.441 176.094 0.091 0.000 1.094 288 V CA -0.258 62.072 62.300 0.049 0.000 1.106 288 V CB 0.846 32.717 31.823 0.079 0.000 1.099 288 V HN 0.209 nan 8.190 nan 0.000 0.476 289 S N 0.466 116.220 115.700 0.090 0.000 2.446 289 S HA 0.140 4.612 4.470 0.004 0.000 0.225 289 S C 0.831 175.506 174.600 0.124 0.000 1.016 289 S CA 1.025 59.288 58.200 0.105 0.000 0.943 289 S CB -0.056 63.181 63.200 0.060 0.000 0.786 289 S HN 1.051 nan 8.310 nan 0.000 0.508 290 S N 0.509 116.287 115.700 0.131 0.000 2.584 290 S HA 0.428 4.900 4.470 0.004 0.000 0.280 290 S C -1.426 173.252 174.600 0.130 0.000 1.162 290 S CA -0.550 57.735 58.200 0.142 0.000 0.951 290 S CB 1.461 64.764 63.200 0.171 0.000 1.108 290 S HN 0.054 nan 8.310 nan 0.000 0.464 291 T N 5.539 120.157 114.554 0.107 0.000 2.833 291 T HA 0.413 4.765 4.350 0.004 0.000 0.297 291 T C -0.104 174.612 174.700 0.027 0.000 1.015 291 T CA -0.534 61.630 62.100 0.107 0.000 0.963 291 T CB 0.382 69.363 68.868 0.189 0.000 0.955 291 T HN 0.550 nan 8.240 nan 0.000 0.449 292 I N 2.984 123.539 120.570 -0.024 0.000 2.668 292 I HA 0.053 4.225 4.170 0.004 0.000 0.285 292 I C 0.839 176.868 176.117 -0.147 0.000 1.168 292 I CA -0.242 60.964 61.300 -0.158 0.000 1.424 292 I CB -0.010 37.935 38.000 -0.093 0.000 1.377 292 I HN 0.708 nan 8.210 nan 0.000 0.560 293 D N 5.306 125.608 120.400 -0.163 0.000 2.483 293 D HA 0.387 5.030 4.640 0.004 0.000 0.220 293 D C 1.158 177.364 176.300 -0.156 0.000 1.173 293 D CA -0.109 53.852 54.000 -0.064 0.000 0.964 293 D CB 0.809 41.558 40.800 -0.086 0.000 1.046 293 D HN 0.631 nan 8.370 nan 0.000 0.517 294 A N 3.577 126.235 122.820 -0.270 0.000 1.978 294 A HA -0.155 4.167 4.320 0.004 0.000 0.220 294 A C 2.023 179.544 177.584 -0.105 0.000 1.170 294 A CA 0.905 52.786 52.037 -0.260 0.000 0.636 294 A CB -0.456 18.215 19.000 -0.548 0.000 0.810 294 A HN 0.688 nan 8.150 nan 0.000 0.448 295 L N -0.381 120.796 121.223 -0.076 0.000 2.265 295 L HA -0.125 4.217 4.340 0.004 0.000 0.215 295 L C 2.286 179.137 176.870 -0.031 0.000 1.117 295 L CA 1.253 56.075 54.840 -0.030 0.000 0.782 295 L CB -0.216 41.840 42.059 -0.004 0.000 0.914 295 L HN 0.302 nan 8.230 nan 0.000 0.441 296 S N -1.697 113.971 115.700 -0.053 0.000 2.528 296 S HA 0.004 4.476 4.470 0.004 0.000 0.219 296 S C 0.879 175.441 174.600 -0.064 0.000 0.985 296 S CA 0.028 58.190 58.200 -0.064 0.000 0.914 296 S CB -0.078 63.060 63.200 -0.103 0.000 0.776 296 S HN 0.342 nan 8.310 nan 0.000 0.526 297 T N 4.667 119.185 114.554 -0.060 0.000 2.908 297 T HA 0.285 4.638 4.350 0.004 0.000 0.301 297 T C -0.053 174.628 174.700 -0.032 0.000 1.019 297 T CA 0.536 62.609 62.100 -0.045 0.000 1.152 297 T CB -0.110 68.745 68.868 -0.021 0.000 0.966 297 T HN 0.406 nan 8.240 nan 0.000 0.540 298 M N 1.170 120.750 119.600 -0.033 0.000 2.575 298 M HA 0.852 5.334 4.480 0.004 0.000 0.284 298 M C -1.663 174.617 176.300 -0.033 0.000 1.253 298 M CA -1.211 54.072 55.300 -0.029 0.000 0.861 298 M CB 2.081 34.666 32.600 -0.026 0.000 1.733 298 M HN 0.191 nan 8.290 nan 0.000 0.462 299 V N 2.023 121.916 119.914 -0.034 0.000 2.925 299 V HA 0.659 4.781 4.120 0.004 0.000 0.311 299 V C -0.918 175.157 176.094 -0.032 0.000 1.104 299 V CA -0.572 61.703 62.300 -0.041 0.000 0.954 299 V CB 2.480 34.266 31.823 -0.062 0.000 1.022 299 V HN 0.839 nan 8.190 nan 0.000 0.427 300 I N 2.222 122.774 120.570 -0.030 0.000 2.498 300 I HA 0.490 4.663 4.170 0.004 0.000 0.290 300 I C -0.137 175.966 176.117 -0.024 0.000 1.032 300 I CA -0.440 60.846 61.300 -0.023 0.000 1.073 300 I CB 1.950 39.940 38.000 -0.017 0.000 1.251 300 I HN 0.664 nan 8.210 nan 0.000 0.426 301 D N 4.416 124.803 120.400 -0.021 0.000 2.983 301 D HA -0.203 4.440 4.640 0.004 0.000 0.225 301 D C 1.252 177.536 176.300 -0.026 0.000 1.174 301 D CA 1.695 55.683 54.000 -0.020 0.000 0.831 301 D CB -1.104 39.688 40.800 -0.014 0.000 1.104 301 D HN 1.142 nan 8.370 nan 0.000 0.421 302 G N -0.645 108.132 108.800 -0.038 0.000 2.186 302 G HA2 -0.428 3.535 3.960 0.004 0.000 0.266 302 G HA3 -0.428 3.535 3.960 0.004 0.000 0.266 302 G C 1.213 176.076 174.900 -0.061 0.000 0.982 302 G CA 1.300 46.367 45.100 -0.055 0.000 0.670 302 G HN 0.432 nan 8.290 nan 0.000 0.533 303 K N -1.390 118.984 120.400 -0.043 0.000 2.462 303 K HA 0.330 4.653 4.320 0.004 0.000 0.201 303 K C 1.074 177.660 176.600 -0.023 0.000 1.268 303 K CA 0.161 56.429 56.287 -0.031 0.000 0.933 303 K CB 0.344 32.836 32.500 -0.013 0.000 1.162 303 K HN 0.513 nan 8.250 nan 0.000 0.527 304 M N 2.049 121.636 119.600 -0.022 0.000 2.180 304 M HA 0.272 4.754 4.480 0.004 0.000 0.350 304 M C -1.183 175.104 176.300 -0.021 0.000 1.125 304 M CA -0.468 54.824 55.300 -0.013 0.000 1.031 304 M CB 1.438 34.032 32.600 -0.009 0.000 1.623 304 M HN -0.200 nan 8.290 nan 0.000 0.451 305 V N 5.594 125.502 119.914 -0.011 0.000 2.769 305 V HA 0.606 4.729 4.120 0.004 0.000 0.312 305 V C -1.345 174.752 176.094 0.006 0.000 1.061 305 V CA -0.665 61.627 62.300 -0.014 0.000 0.931 305 V CB 2.307 34.117 31.823 -0.022 0.000 1.010 305 V HN 0.927 nan 8.190 nan 0.000 0.433 306 K N 4.572 124.968 120.400 -0.006 0.000 2.323 306 K HA 0.765 5.087 4.320 0.004 0.000 0.259 306 K C -1.986 174.599 176.600 -0.025 0.000 0.947 306 K CA -0.522 55.760 56.287 -0.007 0.000 0.819 306 K CB 1.962 34.448 32.500 -0.024 0.000 1.109 306 K HN 0.546 nan 8.250 nan 0.000 0.429 307 V N 4.419 124.320 119.914 -0.021 0.000 2.588 307 V HA 0.399 4.521 4.120 0.004 0.000 0.304 307 V C -0.770 175.198 176.094 -0.210 0.000 1.042 307 V CA -0.905 61.318 62.300 -0.128 0.000 0.877 307 V CB 1.909 33.651 31.823 -0.135 0.000 0.996 307 V HN 0.547 nan 8.190 nan 0.000 0.425 308 V N 3.322 123.056 119.914 -0.300 0.000 2.555 308 V HA 0.747 4.870 4.120 0.004 0.000 0.302 308 V C -0.123 175.691 176.094 -0.466 0.000 1.038 308 V CA -0.255 61.840 62.300 -0.341 0.000 0.887 308 V CB 2.039 33.665 31.823 -0.329 0.000 0.991 308 V HN 0.867 nan 8.190 nan 0.000 0.434 309 S N 3.446 118.883 115.700 -0.438 0.000 2.575 309 S HA 0.616 5.088 4.470 0.004 0.000 0.278 309 S C -1.454 173.011 174.600 -0.225 0.000 1.139 309 S CA -0.605 57.385 58.200 -0.350 0.000 0.954 309 S CB 0.821 63.846 63.200 -0.291 0.000 1.054 309 S HN 0.548 nan 8.310 nan 0.000 0.483 310 W N 3.980 125.156 121.300 -0.207 0.000 2.303 310 W HA 0.604 5.267 4.660 0.005 0.000 0.334 310 W C -0.270 176.251 176.519 0.004 0.000 1.197 310 W CA -0.412 56.763 57.345 -0.282 0.000 1.262 310 W CB 0.678 29.493 29.460 -1.076 0.000 1.153 310 W HN 0.688 nan 8.180 nan 0.000 0.596 311 Y N -0.442 119.910 120.300 0.086 0.000 2.480 311 Y HA 0.232 4.783 4.550 0.003 0.000 0.329 311 Y C -0.958 174.985 175.900 0.072 0.000 1.127 311 Y CA -1.672 56.469 58.100 0.068 0.000 1.037 311 Y CB 0.923 39.423 38.460 0.066 0.000 1.320 311 Y HN 0.279 nan 8.280 nan 0.000 0.446 312 D N 4.103 124.583 120.400 0.133 0.000 2.359 312 D HA -0.002 4.640 4.640 0.004 0.000 0.250 312 D C 0.703 177.054 176.300 0.085 0.000 1.264 312 D CA 0.072 54.106 54.000 0.057 0.000 0.911 312 D CB 0.591 41.461 40.800 0.118 0.000 1.056 312 D HN 0.857 nan 8.370 nan 0.000 0.499 313 N N 3.467 122.118 118.700 -0.082 0.000 2.272 313 N HA -0.201 4.541 4.740 0.004 0.000 0.185 313 N C 0.834 176.424 175.510 0.134 0.000 1.014 313 N CA 0.975 54.047 53.050 0.037 0.000 0.870 313 N CB 0.064 38.429 38.487 -0.204 0.000 0.975 313 N HN 0.553 nan 8.380 nan 0.000 0.433 314 E N 0.226 120.499 120.200 0.123 0.000 2.042 314 E HA -0.007 4.345 4.350 0.004 0.000 0.189 314 E C 1.715 178.422 176.600 0.179 0.000 0.974 314 E CA 1.305 57.803 56.400 0.163 0.000 0.806 314 E CB 0.021 29.843 29.700 0.205 0.000 0.769 314 E HN 0.367 nan 8.360 nan 0.000 0.451 315 T N 0.321 114.962 114.554 0.145 0.000 2.732 315 T HA -0.069 4.284 4.350 0.004 0.000 0.261 315 T C 1.937 176.766 174.700 0.215 0.000 1.040 315 T CA 1.102 63.281 62.100 0.131 0.000 1.145 315 T CB -0.597 68.282 68.868 0.018 0.000 0.866 315 T HN 0.307 nan 8.240 nan 0.000 0.427 316 G N 0.211 109.118 108.800 0.178 0.000 2.459 316 G HA2 -0.265 3.698 3.960 0.004 0.000 0.217 316 G HA3 -0.265 3.698 3.960 0.004 0.000 0.217 316 G C 1.410 176.434 174.900 0.207 0.000 1.183 316 G CA 0.843 46.043 45.100 0.168 0.000 0.776 316 G HN 0.517 nan 8.290 nan 0.000 0.552 317 Y N 1.905 122.287 120.300 0.138 0.000 2.165 317 Y HA -0.143 4.410 4.550 0.005 0.000 0.286 317 Y C 3.116 179.071 175.900 0.092 0.000 1.155 317 Y CA 1.905 60.071 58.100 0.110 0.000 1.164 317 Y CB -0.108 38.423 38.460 0.118 0.000 0.978 317 Y HN 0.229 nan 8.280 nan 0.000 0.513 318 S N -0.887 114.933 115.700 0.201 0.000 2.383 318 S HA -0.172 4.300 4.470 0.004 0.000 0.227 318 S C 1.738 176.309 174.600 -0.049 0.000 1.026 318 S CA 1.088 59.333 58.200 0.076 0.000 0.981 318 S CB -0.461 62.795 63.200 0.095 0.000 0.818 318 S HN 0.619 nan 8.310 nan 0.000 0.472 319 H N 0.892 119.936 119.070 -0.043 0.000 2.423 319 H HA 0.089 4.647 4.556 0.003 0.000 0.297 319 H C 2.162 177.434 175.328 -0.093 0.000 1.075 319 H CA 0.893 56.908 56.048 -0.055 0.000 1.342 319 H CB 0.130 29.875 29.762 -0.029 0.000 1.395 319 H HN 0.153 nan 8.280 nan 0.000 0.530 320 R N 0.571 121.050 120.500 -0.035 0.000 2.092 320 R HA -0.068 4.275 4.340 0.004 0.000 0.231 320 R C 2.463 178.634 176.300 -0.215 0.000 1.119 320 R CA 0.422 56.436 56.100 -0.144 0.000 0.970 320 R CB -0.905 29.270 30.300 -0.209 0.000 0.864 320 R HN 0.171 nan 8.270 nan 0.000 0.440 321 V N 0.667 120.412 119.914 -0.282 0.000 2.295 321 V HA -0.201 3.922 4.120 0.004 0.000 0.246 321 V C 2.560 178.567 176.094 -0.145 0.000 1.049 321 V CA 1.559 63.722 62.300 -0.228 0.000 1.024 321 V CB -0.484 31.230 31.823 -0.183 0.000 0.648 321 V HN 0.016 nan 8.190 nan 0.000 0.447 322 V N 0.187 120.018 119.914 -0.138 0.000 2.343 322 V HA -0.265 3.858 4.120 0.004 0.000 0.247 322 V C 2.286 178.328 176.094 -0.085 0.000 1.051 322 V CA 2.228 64.456 62.300 -0.121 0.000 1.036 322 V CB -0.704 31.019 31.823 -0.168 0.000 0.654 322 V HN 0.566 nan 8.190 nan 0.000 0.451 323 D N -0.227 120.129 120.400 -0.073 0.000 2.117 323 D HA -0.145 4.498 4.640 0.004 0.000 0.197 323 D C 1.935 178.216 176.300 -0.031 0.000 0.987 323 D CA 1.132 55.108 54.000 -0.039 0.000 0.829 323 D CB -0.274 40.502 40.800 -0.040 0.000 0.961 323 D HN 0.368 nan 8.370 nan 0.000 0.460 324 L N 0.783 121.958 121.223 -0.080 0.000 2.056 324 L HA -0.010 4.332 4.340 0.004 0.000 0.207 324 L C 2.075 178.913 176.870 -0.054 0.000 1.078 324 L CA 1.626 56.417 54.840 -0.082 0.000 0.749 324 L CB -0.724 41.252 42.059 -0.139 0.000 0.901 324 L HN -0.038 nan 8.230 nan 0.000 0.433 325 A N -0.322 122.454 122.820 -0.073 0.000 1.902 325 A HA -0.102 4.221 4.320 0.004 0.000 0.217 325 A C 2.455 180.008 177.584 -0.052 0.000 1.181 325 A CA 1.831 53.823 52.037 -0.075 0.000 0.623 325 A CB -1.191 17.759 19.000 -0.084 0.000 0.818 325 A HN 0.573 nan 8.150 nan 0.000 0.443 326 A N -1.701 121.101 122.820 -0.030 0.000 1.930 326 A HA -0.086 4.237 4.320 0.004 0.000 0.217 326 A C 2.134 179.717 177.584 -0.000 0.000 1.175 326 A CA 1.623 53.649 52.037 -0.018 0.000 0.627 326 A CB -0.774 18.221 19.000 -0.010 0.000 0.815 326 A HN 0.709 nan 8.150 nan 0.000 0.443 327 Y N 0.425 120.669 120.300 -0.093 0.000 2.145 327 Y HA -0.185 4.367 4.550 0.005 0.000 0.286 327 Y C 2.040 177.874 175.900 -0.109 0.000 1.145 327 Y CA 1.839 59.886 58.100 -0.089 0.000 1.148 327 Y CB -0.259 38.136 38.460 -0.108 0.000 0.981 327 Y HN 0.261 nan 8.280 nan 0.000 0.507 328 I N -0.011 120.486 120.570 -0.122 0.000 2.163 328 I HA -0.370 3.802 4.170 0.004 0.000 0.243 328 I C 2.633 178.691 176.117 -0.099 0.000 1.085 328 I CA 1.345 62.499 61.300 -0.243 0.000 1.347 328 I CB -0.735 37.098 38.000 -0.277 0.000 1.044 328 I HN 0.356 nan 8.210 nan 0.000 0.408 329 A N 0.487 123.258 122.820 -0.082 0.000 1.933 329 A HA -0.235 4.087 4.320 0.004 0.000 0.218 329 A C 2.454 179.997 177.584 -0.068 0.000 1.175 329 A CA 2.116 54.121 52.037 -0.053 0.000 0.628 329 A CB -0.799 18.171 19.000 -0.050 0.000 0.814 329 A HN 0.543 nan 8.150 nan 0.000 0.444 330 S N -0.811 114.816 115.700 -0.121 0.000 2.447 330 S HA -0.064 4.408 4.470 0.004 0.000 0.233 330 S C 1.413 175.927 174.600 -0.143 0.000 1.006 330 S CA 1.178 59.295 58.200 -0.138 0.000 0.957 330 S CB -0.115 62.980 63.200 -0.175 0.000 0.773 330 S HN 0.402 nan 8.310 nan 0.000 0.507 331 K N 1.518 121.832 120.400 -0.143 0.000 2.404 331 K HA 0.349 4.671 4.320 0.004 0.000 0.194 331 K C 0.935 177.534 176.600 -0.001 0.000 1.023 331 K CA 0.559 56.804 56.287 -0.070 0.000 1.094 331 K CB -0.196 32.307 32.500 0.005 0.000 0.841 331 K HN 0.596 nan 8.250 nan 0.000 0.523 332 G N 1.296 110.096 108.800 0.000 0.000 3.209 332 G HA2 -0.148 3.815 3.960 0.004 0.000 0.686 332 G HA3 -0.148 3.815 3.960 0.004 0.000 0.686 332 G C -0.751 174.172 174.900 0.038 0.000 1.065 332 G CA -0.825 44.281 45.100 0.010 0.000 0.812 332 G HN 0.041 nan 8.290 nan 0.000 0.573 333 L N 0.000 121.236 121.223 0.022 0.000 2.949 333 L HA 0.000 4.342 4.340 0.004 0.000 0.249 333 L CA 0.000 54.856 54.840 0.026 0.000 0.813 333 L CB 0.000 42.068 42.059 0.015 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502