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 1ndo_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNYNNKILVS ESGLSQKHLI HGDEELFQHE LKTIFARNWL FLTHDSLIPA DATA SEQUENCE PGDYVTAKMG IDEVIVSRQN DGSIRAFLNV CRHRGKTLVS VEAGNAKGFV DATA SEQUENCE CSYHGWGFGS NGELQSVPFE KDLYGESLNK KCLGLKEVAR VESFHGFIYG DATA SEQUENCE CFDQEAPPLM DYLGDAAWYL EPMFKHSGGL ELVGPPGKVV IKANWKAPAE DATA SEQUENCE NFVGDAYHVG WTHASSLRSG ESIFSSLAGN AALPPEGAGL QMTSKYGSGM DATA SEQUENCE GVLWDGYSGV HSADLVPELM AFGGAKQERL NKEIGDVRAR IYRSHLNCTV DATA SEQUENCE FPNNSMLTCS GVFKVWNPID ANTTEVWTYA IVEKDMPEDL KRRLADSVQR DATA SEQUENCE TFGPAGFWES DDNDNMETAS QNGKKYQSRD SDLLSNLGFG EDVYGDAVYP DATA SEQUENCE GVVGKSAIGE TSYRGFYRAY QAHVSSSNWA EFEHASSTWH TELTKTT 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.853 176.300 -0.744 0.000 1.140 1 M CA 0.000 55.007 55.300 -0.488 0.000 0.988 1 M CB 0.000 32.276 32.600 -0.540 0.000 1.302 2 N N 3.181 121.582 118.700 -0.498 0.000 2.437 2 N HA 0.233 4.973 4.740 -0.000 0.000 0.243 2 N C -0.499 174.778 175.510 -0.388 0.000 1.041 2 N CA 0.136 52.952 53.050 -0.390 0.000 0.940 2 N CB 0.480 38.855 38.487 -0.186 0.000 1.133 2 N HN 0.637 nan 8.380 nan 0.000 0.506 3 Y N 2.584 122.794 120.300 -0.151 0.000 2.457 3 Y HA 0.046 4.596 4.550 -0.000 0.000 0.292 3 Y C 1.686 177.549 175.900 -0.062 0.000 1.125 3 Y CA 0.486 58.488 58.100 -0.163 0.000 1.254 3 Y CB -0.148 38.049 38.460 -0.438 0.000 1.012 3 Y HN 0.562 nan 8.280 nan 0.000 0.555 4 N N -0.121 118.614 118.700 0.059 0.000 2.166 4 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 4 N C 1.387 176.907 175.510 0.017 0.000 1.019 4 N CA 1.403 54.480 53.050 0.044 0.000 0.856 4 N CB -0.065 38.437 38.487 0.024 0.000 0.993 4 N HN 0.252 nan 8.380 nan 0.000 0.426 5 N N 0.285 118.978 118.700 -0.011 0.000 2.439 5 N HA -0.015 4.725 4.740 -0.000 0.000 0.176 5 N C 0.206 175.706 175.510 -0.016 0.000 1.029 5 N CA 0.313 53.351 53.050 -0.020 0.000 0.886 5 N CB 0.018 38.481 38.487 -0.040 0.000 1.057 5 N HN 0.084 nan 8.380 nan 0.000 0.437 6 K N 1.810 122.196 120.400 -0.024 0.000 2.472 6 K HA 0.086 4.406 4.320 -0.000 0.000 0.280 6 K C -0.355 176.262 176.600 0.027 0.000 1.028 6 K CA 0.229 56.511 56.287 -0.009 0.000 1.045 6 K CB 0.089 32.576 32.500 -0.021 0.000 0.902 6 K HN 0.042 nan 8.250 nan 0.000 0.478 7 I N 7.682 128.259 120.570 0.012 0.000 2.278 7 I HA 0.016 4.186 4.170 -0.000 0.000 0.296 7 I C 0.763 176.898 176.117 0.031 0.000 1.121 7 I CA -0.102 61.209 61.300 0.017 0.000 1.267 7 I CB 0.273 38.270 38.000 -0.005 0.000 1.447 7 I HN 0.633 nan 8.210 nan 0.000 0.509 8 L N 5.752 127.018 121.223 0.073 0.000 2.209 8 L HA 0.132 4.472 4.340 -0.000 0.000 0.207 8 L C 0.385 177.284 176.870 0.048 0.000 1.094 8 L CA 0.666 55.560 54.840 0.089 0.000 0.790 8 L CB 0.055 42.229 42.059 0.191 0.000 0.932 8 L HN 0.308 nan 8.230 nan 0.000 0.447 9 V N 0.079 120.033 119.914 0.067 0.000 2.444 9 V HA 0.242 4.361 4.120 -0.000 0.000 0.294 9 V C 0.186 176.286 176.094 0.010 0.000 1.022 9 V CA -0.828 61.499 62.300 0.045 0.000 0.850 9 V CB 1.637 33.552 31.823 0.154 0.000 0.992 9 V HN 0.254 nan 8.190 nan 0.000 0.426 10 S N 2.916 118.597 115.700 -0.032 0.000 2.608 10 S HA 0.315 4.785 4.470 -0.000 0.000 0.261 10 S C 0.144 174.713 174.600 -0.053 0.000 1.314 10 S CA -0.518 57.653 58.200 -0.049 0.000 0.992 10 S CB 0.636 63.790 63.200 -0.076 0.000 0.935 10 S HN 0.835 nan 8.310 nan 0.000 0.564 11 E N 0.220 120.382 120.200 -0.064 0.000 2.608 11 E HA -0.001 4.349 4.350 -0.000 0.000 0.259 11 E C -0.074 176.460 176.600 -0.111 0.000 0.951 11 E CA 0.830 57.188 56.400 -0.069 0.000 0.945 11 E CB -0.244 29.419 29.700 -0.062 0.000 0.916 11 E HN 0.778 nan 8.360 nan 0.000 0.477 12 S N 2.328 117.987 115.700 -0.069 0.000 3.261 12 S HA -0.224 4.246 4.470 -0.000 0.000 0.287 12 S C 0.870 175.420 174.600 -0.083 0.000 1.281 12 S CA 0.799 58.953 58.200 -0.077 0.000 1.053 12 S CB -1.892 61.177 63.200 -0.217 0.000 1.251 12 S HN 1.304 nan 8.310 nan 0.000 0.659 13 G N 0.169 108.951 108.800 -0.030 0.000 2.198 13 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 13 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 13 G C 0.476 175.358 174.900 -0.030 0.000 1.025 13 G CA 0.555 45.684 45.100 0.048 0.000 0.769 13 G HN 0.665 nan 8.290 nan 0.000 0.507 14 L N -0.058 121.066 121.223 -0.164 0.000 2.313 14 L HA 0.223 4.563 4.340 -0.000 0.000 0.214 14 L C 1.576 178.357 176.870 -0.149 0.000 1.119 14 L CA 1.339 56.045 54.840 -0.223 0.000 0.809 14 L CB -0.218 41.635 42.059 -0.343 0.000 0.933 14 L HN 0.686 nan 8.230 nan 0.000 0.449 15 S N -1.789 113.834 115.700 -0.128 0.000 2.565 15 S HA 0.647 5.117 4.470 -0.000 0.000 0.269 15 S C -1.189 173.314 174.600 -0.161 0.000 1.153 15 S CA -1.029 57.086 58.200 -0.143 0.000 0.835 15 S CB 2.375 65.499 63.200 -0.127 0.000 1.122 15 S HN -0.011 nan 8.310 nan 0.000 0.462 16 Q N 0.801 120.466 119.800 -0.224 0.000 2.397 16 Q HA 0.567 4.907 4.340 -0.000 0.000 0.275 16 Q C -1.258 174.619 176.000 -0.206 0.000 1.090 16 Q CA -0.940 54.702 55.803 -0.269 0.000 0.809 16 Q CB 1.436 29.839 28.738 -0.558 0.000 1.362 16 Q HN 0.512 nan 8.270 nan 0.000 0.431 17 K N 1.234 121.552 120.400 -0.136 0.000 2.448 17 K HA -0.023 4.296 4.320 -0.000 0.000 0.278 17 K C 0.503 177.047 176.600 -0.093 0.000 1.009 17 K CA 0.260 56.497 56.287 -0.083 0.000 0.995 17 K CB 0.240 32.718 32.500 -0.035 0.000 0.917 17 K HN 0.795 nan 8.250 nan 0.000 0.481 18 H N 1.886 120.862 119.070 -0.157 0.000 2.456 18 H HA -0.117 4.439 4.556 -0.000 0.000 0.296 18 H C 1.699 176.944 175.328 -0.139 0.000 1.079 18 H CA 0.992 56.943 56.048 -0.162 0.000 1.322 18 H CB 0.331 30.040 29.762 -0.088 0.000 1.388 18 H HN 0.460 nan 8.280 nan 0.000 0.538 19 L N 0.397 121.630 121.223 0.018 0.000 2.353 19 L HA -0.098 4.242 4.340 -0.000 0.000 0.220 19 L C 2.148 179.038 176.870 0.034 0.000 1.133 19 L CA 1.340 56.184 54.840 0.006 0.000 0.798 19 L CB -0.923 41.144 42.059 0.013 0.000 0.922 19 L HN 0.370 nan 8.230 nan 0.000 0.445 20 I N -2.706 117.845 120.570 -0.031 0.000 2.423 20 I HA -0.211 3.959 4.170 -0.000 0.000 0.254 20 I C 1.852 177.977 176.117 0.013 0.000 1.151 20 I CA 1.383 62.673 61.300 -0.016 0.000 1.421 20 I CB -0.896 37.040 38.000 -0.107 0.000 1.079 20 I HN 0.245 nan 8.210 nan 0.000 0.431 21 H N 0.997 120.105 119.070 0.064 0.000 2.539 21 H HA 0.314 4.869 4.556 -0.000 0.000 0.267 21 H C 1.954 177.316 175.328 0.056 0.000 0.982 21 H CA 0.673 56.746 56.048 0.042 0.000 1.146 21 H CB 0.608 30.410 29.762 0.067 0.000 1.382 21 H HN 0.576 nan 8.280 nan 0.000 0.577 22 G N -1.005 107.887 108.800 0.153 0.000 2.797 22 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.209 22 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.209 22 G C 0.167 175.128 174.900 0.103 0.000 1.080 22 G CA -0.182 44.977 45.100 0.098 0.000 0.897 22 G HN 0.157 nan 8.290 nan 0.000 0.641 23 D N 1.224 121.705 120.400 0.134 0.000 2.358 23 D HA 0.089 4.729 4.640 -0.000 0.000 0.258 23 D C 0.838 177.259 176.300 0.202 0.000 1.223 23 D CA -0.150 53.940 54.000 0.150 0.000 0.886 23 D CB 1.072 41.972 40.800 0.166 0.000 1.120 23 D HN 0.025 nan 8.370 nan 0.000 0.482 24 E N 3.340 123.636 120.200 0.160 0.000 2.106 24 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 24 E C 1.490 178.245 176.600 0.258 0.000 0.984 24 E CA 0.897 57.403 56.400 0.177 0.000 0.806 24 E CB 0.167 29.920 29.700 0.087 0.000 0.750 24 E HN 0.684 nan 8.360 nan 0.000 0.458 25 E N 0.462 120.799 120.200 0.228 0.000 2.077 25 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 25 E C 2.108 178.892 176.600 0.308 0.000 0.989 25 E CA 0.599 57.154 56.400 0.258 0.000 0.800 25 E CB -0.132 29.712 29.700 0.240 0.000 0.746 25 E HN 0.056 nan 8.360 nan 0.000 0.452 26 L N 0.623 122.034 121.223 0.313 0.000 2.093 26 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 26 L C 2.031 179.057 176.870 0.261 0.000 1.085 26 L CA 1.415 56.383 54.840 0.214 0.000 0.755 26 L CB -0.546 41.670 42.059 0.262 0.000 0.904 26 L HN 0.053 nan 8.230 nan 0.000 0.435 27 F N 0.105 120.183 119.950 0.214 0.000 2.069 27 F HA -0.287 4.240 4.527 0.000 0.000 0.298 27 F C 2.449 178.362 175.800 0.189 0.000 1.113 27 F CA 1.982 60.131 58.000 0.248 0.000 1.214 27 F CB -0.275 38.853 39.000 0.214 0.000 0.978 27 F HN 0.176 nan 8.300 nan 0.000 0.474 28 Q N -0.693 119.320 119.800 0.356 0.000 2.181 28 Q HA -0.276 4.063 4.340 -0.000 0.000 0.205 28 Q C 2.107 178.157 176.000 0.083 0.000 0.980 28 Q CA 1.984 57.906 55.803 0.197 0.000 0.862 28 Q CB -0.995 27.875 28.738 0.220 0.000 0.905 28 Q HN 0.627 nan 8.270 nan 0.000 0.429 29 H N 0.966 120.015 119.070 -0.035 0.000 2.428 29 H HA -0.008 4.548 4.556 -0.000 0.000 0.296 29 H C 1.568 176.796 175.328 -0.166 0.000 1.062 29 H CA 1.439 57.392 56.048 -0.158 0.000 1.350 29 H CB 0.303 29.775 29.762 -0.484 0.000 1.403 29 H HN 0.287 nan 8.280 nan 0.000 0.533 30 E N 0.019 120.143 120.200 -0.127 0.000 2.153 30 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 30 E C 2.142 178.670 176.600 -0.120 0.000 0.988 30 E CA 0.914 57.247 56.400 -0.112 0.000 0.811 30 E CB 0.025 29.822 29.700 0.162 0.000 0.746 30 E HN 0.496 nan 8.360 nan 0.000 0.466 31 L N 0.873 122.006 121.223 -0.150 0.000 2.083 31 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 31 L C 2.573 179.365 176.870 -0.130 0.000 1.083 31 L CA 1.274 56.044 54.840 -0.115 0.000 0.752 31 L CB -0.343 41.620 42.059 -0.159 0.000 0.899 31 L HN 0.062 nan 8.230 nan 0.000 0.433 32 K N 0.026 120.310 120.400 -0.193 0.000 2.021 32 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 32 K C 2.076 178.501 176.600 -0.291 0.000 1.047 32 K CA 1.726 57.881 56.287 -0.219 0.000 0.943 32 K CB 0.048 32.423 32.500 -0.209 0.000 0.725 32 K HN 0.313 nan 8.250 nan 0.000 0.439 33 T N -1.496 112.805 114.554 -0.422 0.000 3.057 33 T HA 0.136 4.486 4.350 -0.000 0.000 0.254 33 T C 1.699 176.137 174.700 -0.436 0.000 1.094 33 T CA 0.007 61.853 62.100 -0.424 0.000 1.088 33 T CB 0.181 68.738 68.868 -0.518 0.000 0.934 33 T HN 0.022 nan 8.240 nan 0.000 0.497 34 I N -0.348 119.959 120.570 -0.438 0.000 3.196 34 I HA 0.321 4.491 4.170 -0.000 0.000 0.248 34 I C 1.767 177.471 176.117 -0.689 0.000 1.105 34 I CA 0.363 61.300 61.300 -0.605 0.000 1.482 34 I CB -1.068 36.513 38.000 -0.699 0.000 1.400 34 I HN 0.143 nan 8.210 nan 0.000 0.464 35 F N 1.577 121.334 119.950 -0.322 0.000 2.558 35 F HA 0.139 4.666 4.527 -0.000 0.000 0.298 35 F C 2.382 178.088 175.800 -0.156 0.000 1.119 35 F CA 0.840 58.677 58.000 -0.271 0.000 1.451 35 F CB -0.574 38.233 39.000 -0.323 0.000 1.091 35 F HN 0.015 nan 8.300 nan 0.000 0.563 36 A N -0.460 122.330 122.820 -0.049 0.000 2.178 36 A HA 0.072 4.392 4.320 -0.000 0.000 0.211 36 A C 2.162 179.715 177.584 -0.052 0.000 1.157 36 A CA 0.499 52.522 52.037 -0.024 0.000 0.780 36 A CB -0.356 18.578 19.000 -0.111 0.000 0.828 36 A HN 0.330 nan 8.150 nan 0.000 0.476 37 R N -0.839 119.556 120.500 -0.175 0.000 2.221 37 R HA 0.147 4.487 4.340 -0.000 0.000 0.195 37 R C -0.085 176.149 176.300 -0.110 0.000 0.956 37 R CA 0.050 56.022 56.100 -0.214 0.000 1.064 37 R CB 0.173 30.167 30.300 -0.509 0.000 1.049 37 R HN 0.417 nan 8.270 nan 0.000 0.534 38 N N -0.622 117.960 118.700 -0.197 0.000 2.502 38 N HA 0.087 4.827 4.740 -0.000 0.000 0.280 38 N C -1.318 174.052 175.510 -0.233 0.000 1.223 38 N CA -0.365 52.632 53.050 -0.088 0.000 0.966 38 N CB 0.602 39.092 38.487 0.005 0.000 1.203 38 N HN 0.001 nan 8.380 nan 0.000 0.565 39 W N 1.164 122.253 121.300 -0.351 0.000 2.322 39 W HA 0.432 5.092 4.660 -0.000 0.000 0.307 39 W C -0.105 176.402 176.519 -0.019 0.000 1.220 39 W CA -0.359 56.776 57.345 -0.350 0.000 1.210 39 W CB 0.471 29.485 29.460 -0.744 0.000 1.223 39 W HN 0.065 nan 8.180 nan 0.000 0.511 40 L N 4.472 125.883 121.223 0.314 0.000 2.365 40 L HA 0.408 4.748 4.340 -0.000 0.000 0.273 40 L C -0.360 176.673 176.870 0.272 0.000 1.000 40 L CA -1.358 53.643 54.840 0.269 0.000 0.819 40 L CB 1.287 43.400 42.059 0.089 0.000 1.284 40 L HN 0.207 nan 8.230 nan 0.000 0.418 41 F N 2.754 122.736 119.950 0.053 0.000 2.578 41 F HA 0.144 4.671 4.527 -0.000 0.000 0.381 41 F C 0.414 176.102 175.800 -0.187 0.000 1.069 41 F CA 0.293 58.089 58.000 -0.341 0.000 1.231 41 F CB 0.481 39.350 39.000 -0.218 0.000 1.086 41 F HN 0.358 nan 8.300 nan 0.000 0.564 42 L N 2.954 123.434 121.223 -1.239 0.000 2.488 42 L HA 0.263 4.603 4.340 -0.000 0.000 0.186 42 L C 0.841 177.100 176.870 -1.019 0.000 1.124 42 L CA 0.601 54.954 54.840 -0.812 0.000 0.838 42 L CB -0.081 41.701 42.059 -0.461 0.000 1.107 42 L HN 0.687 nan 8.230 nan 0.000 0.494 43 T N -3.035 110.828 114.554 -1.152 0.000 2.649 43 T HA 0.277 4.627 4.350 -0.000 0.000 0.305 43 T C -1.951 172.572 174.700 -0.295 0.000 1.409 43 T CA -0.504 61.262 62.100 -0.557 0.000 1.021 43 T CB 1.203 69.942 68.868 -0.214 0.000 1.726 43 T HN 0.182 nan 8.240 nan 0.000 0.475 44 H N 0.352 119.279 119.070 -0.238 0.000 2.747 44 H HA 0.398 4.954 4.556 -0.000 0.000 0.371 44 H C 0.189 175.386 175.328 -0.218 0.000 1.161 44 H CA -0.402 55.465 56.048 -0.302 0.000 1.167 44 H CB 2.341 31.801 29.762 -0.503 0.000 1.732 44 H HN 0.673 nan 8.280 nan 0.000 0.544 45 D N 1.368 121.542 120.400 -0.376 0.000 2.149 45 D HA -0.205 4.435 4.640 -0.000 0.000 0.194 45 D C 1.928 178.250 176.300 0.037 0.000 1.001 45 D CA 2.173 56.085 54.000 -0.147 0.000 0.849 45 D CB -0.223 40.463 40.800 -0.191 0.000 0.939 45 D HN 0.605 nan 8.370 nan 0.000 0.449 46 S N -0.370 115.481 115.700 0.252 0.000 2.469 46 S HA -0.120 4.349 4.470 -0.000 0.000 0.238 46 S C 1.712 176.313 174.600 0.002 0.000 0.998 46 S CA 0.536 58.777 58.200 0.068 0.000 0.957 46 S CB -0.058 63.096 63.200 -0.076 0.000 0.764 46 S HN 0.073 nan 8.310 nan 0.000 0.514 47 L N 1.007 122.235 121.223 0.008 0.000 2.463 47 L HA 0.497 4.836 4.340 -0.000 0.000 0.219 47 L C 0.982 177.843 176.870 -0.014 0.000 1.088 47 L CA 0.638 55.475 54.840 -0.006 0.000 0.849 47 L CB -0.166 41.900 42.059 0.012 0.000 1.012 47 L HN 0.636 nan 8.230 nan 0.000 0.468 48 I N -4.087 116.476 120.570 -0.012 0.000 2.953 48 I HA 0.311 4.481 4.170 -0.000 0.000 0.325 48 I C -1.802 174.312 176.117 -0.004 0.000 1.421 48 I CA -1.228 60.068 61.300 -0.006 0.000 0.845 48 I CB 1.009 39.015 38.000 0.010 0.000 2.186 48 I HN -0.160 nan 8.210 nan 0.000 0.604 49 P HA 0.013 nan 4.420 nan 0.000 0.217 49 P C 0.775 178.075 177.300 -0.001 0.000 1.151 49 P CA 1.122 64.218 63.100 -0.007 0.000 0.828 49 P CB 0.415 32.110 31.700 -0.008 0.000 0.788 50 A N 0.176 122.999 122.820 0.005 0.000 2.320 50 A HA 0.619 4.939 4.320 -0.000 0.000 0.334 50 A C -2.614 174.985 177.584 0.026 0.000 1.147 50 A CA -2.302 49.741 52.037 0.011 0.000 0.820 50 A CB -0.176 18.829 19.000 0.007 0.000 1.218 50 A HN -0.106 nan 8.150 nan 0.000 0.482 51 P HA 0.123 nan 4.420 nan 0.000 0.257 51 P C 1.067 178.396 177.300 0.049 0.000 1.162 51 P CA 2.396 65.518 63.100 0.036 0.000 0.762 51 P CB 0.290 32.003 31.700 0.022 0.000 0.753 52 G N 2.390 111.237 108.800 0.078 0.000 2.225 52 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.254 52 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.254 52 G C 0.051 175.067 174.900 0.192 0.000 0.988 52 G CA -0.199 44.968 45.100 0.111 0.000 0.625 52 G HN 0.493 nan 8.290 nan 0.000 0.527 53 D N 0.503 120.980 120.400 0.128 0.000 2.472 53 D HA 0.504 5.144 4.640 -0.000 0.000 0.237 53 D C 0.389 176.816 176.300 0.212 0.000 1.141 53 D CA 1.038 55.096 54.000 0.096 0.000 0.875 53 D CB 0.291 41.107 40.800 0.027 0.000 1.192 53 D HN 0.719 nan 8.370 nan 0.000 0.450 54 Y N -1.023 119.349 120.300 0.120 0.000 2.571 54 Y HA 0.597 5.147 4.550 -0.000 0.000 0.341 54 Y C -1.078 174.881 175.900 0.098 0.000 1.076 54 Y CA -1.288 56.895 58.100 0.139 0.000 1.029 54 Y CB 0.714 39.331 38.460 0.261 0.000 1.308 54 Y HN 0.189 nan 8.280 nan 0.000 0.461 55 V N -0.962 119.064 119.914 0.187 0.000 3.074 55 V HA 0.914 5.034 4.120 -0.000 0.000 0.314 55 V C -0.349 175.887 176.094 0.238 0.000 1.117 55 V CA -0.594 61.785 62.300 0.132 0.000 1.014 55 V CB 1.459 33.337 31.823 0.091 0.000 1.057 55 V HN 1.130 nan 8.190 nan 0.000 0.438 56 T N -0.229 114.449 114.554 0.207 0.000 2.867 56 T HA 0.915 5.265 4.350 -0.000 0.000 0.282 56 T C -0.167 174.686 174.700 0.255 0.000 1.000 56 T CA -0.005 62.205 62.100 0.183 0.000 1.042 56 T CB 1.411 70.374 68.868 0.158 0.000 0.973 56 T HN 1.840 nan 8.240 nan 0.000 0.465 57 A N 2.265 125.202 122.820 0.195 0.000 2.515 57 A HA 0.796 5.116 4.320 -0.000 0.000 0.296 57 A C -0.783 176.829 177.584 0.046 0.000 1.094 57 A CA -1.127 51.030 52.037 0.200 0.000 0.718 57 A CB 1.360 20.389 19.000 0.048 0.000 1.307 57 A HN 0.656 nan 8.150 nan 0.000 0.408 58 K N 0.562 120.871 120.400 -0.151 0.000 2.118 58 K HA 0.598 4.918 4.320 -0.000 0.000 0.267 58 K C -0.880 175.624 176.600 -0.161 0.000 0.991 58 K CA -0.034 56.153 56.287 -0.167 0.000 0.916 58 K CB 1.200 33.528 32.500 -0.285 0.000 1.041 58 K HN 0.726 nan 8.250 nan 0.000 0.455 59 M N 1.856 121.410 119.600 -0.076 0.000 1.980 59 M HA 0.200 4.680 4.480 -0.000 0.000 0.282 59 M C 0.457 176.737 176.300 -0.034 0.000 0.878 59 M CA -0.186 55.108 55.300 -0.009 0.000 0.900 59 M CB 1.326 33.985 32.600 0.099 0.000 1.577 59 M HN 0.969 nan 8.290 nan 0.000 0.396 60 G N 2.555 111.220 108.800 -0.225 0.000 2.536 60 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.277 60 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.277 60 G C 0.324 174.975 174.900 -0.415 0.000 1.155 60 G CA 0.531 45.267 45.100 -0.606 0.000 0.960 60 G HN 0.834 nan 8.290 nan 0.000 0.544 61 I N -1.191 119.220 120.570 -0.265 0.000 3.941 61 I HA 0.377 4.547 4.170 -0.000 0.000 0.321 61 I C 0.079 176.151 176.117 -0.074 0.000 1.284 61 I CA 0.078 61.303 61.300 -0.126 0.000 1.226 61 I CB 0.009 37.987 38.000 -0.038 0.000 1.045 61 I HN 0.209 nan 8.210 nan 0.000 0.420 62 D N 3.161 123.519 120.400 -0.070 0.000 2.344 62 D HA 0.150 4.789 4.640 -0.000 0.000 0.244 62 D C -0.497 175.808 176.300 0.009 0.000 1.134 62 D CA 0.226 54.211 54.000 -0.025 0.000 0.930 62 D CB 1.674 42.459 40.800 -0.025 0.000 1.175 62 D HN 0.329 nan 8.370 nan 0.000 0.437 63 E N 0.601 120.816 120.200 0.025 0.000 2.187 63 E HA 0.433 4.783 4.350 -0.000 0.000 0.268 63 E C -1.180 175.447 176.600 0.044 0.000 0.896 63 E CA -0.802 55.620 56.400 0.037 0.000 0.766 63 E CB 1.619 31.344 29.700 0.041 0.000 1.142 63 E HN 0.254 nan 8.360 nan 0.000 0.408 64 V N 1.455 121.392 119.914 0.040 0.000 2.914 64 V HA 0.613 4.733 4.120 -0.000 0.000 0.314 64 V C -0.350 175.748 176.094 0.007 0.000 1.084 64 V CA -0.985 61.330 62.300 0.025 0.000 0.963 64 V CB 1.562 33.383 31.823 -0.003 0.000 1.025 64 V HN 0.629 nan 8.190 nan 0.000 0.432 65 I N 2.637 123.197 120.570 -0.016 0.000 2.331 65 I HA 0.501 4.671 4.170 -0.000 0.000 0.292 65 I C -0.566 175.577 176.117 0.044 0.000 0.998 65 I CA -0.687 60.590 61.300 -0.038 0.000 1.267 65 I CB 1.761 39.605 38.000 -0.260 0.000 1.386 65 I HN 0.455 nan 8.210 nan 0.000 0.476 66 V N 5.145 125.110 119.914 0.085 0.000 2.334 66 V HA 0.367 4.487 4.120 -0.000 0.000 0.281 66 V C -0.030 176.162 176.094 0.163 0.000 1.016 66 V CA -0.366 61.970 62.300 0.060 0.000 0.832 66 V CB 1.243 33.060 31.823 -0.009 0.000 0.999 66 V HN 0.766 nan 8.190 nan 0.000 0.439 67 S N 4.273 120.085 115.700 0.187 0.000 2.519 67 S HA 0.614 5.084 4.470 -0.000 0.000 0.309 67 S C -0.346 174.356 174.600 0.170 0.000 1.100 67 S CA -0.851 57.507 58.200 0.262 0.000 1.059 67 S CB 1.188 64.614 63.200 0.377 0.000 1.008 67 S HN 0.780 nan 8.310 nan 0.000 0.478 68 R N 3.707 124.293 120.500 0.143 0.000 2.343 68 R HA 0.231 4.570 4.340 -0.000 0.000 0.326 68 R C 0.187 176.545 176.300 0.096 0.000 1.055 68 R CA 0.055 56.208 56.100 0.088 0.000 0.961 68 R CB 0.166 30.503 30.300 0.062 0.000 0.978 68 R HN 0.575 nan 8.270 nan 0.000 0.443 69 Q N 2.954 122.804 119.800 0.083 0.000 2.443 69 Q HA 0.043 4.383 4.340 -0.000 0.000 0.232 69 Q C 0.522 176.551 176.000 0.048 0.000 1.026 69 Q CA -0.225 55.624 55.803 0.076 0.000 0.924 69 Q CB 0.466 29.248 28.738 0.074 0.000 1.256 69 Q HN 0.607 nan 8.270 nan 0.000 0.519 70 N N 1.509 120.233 118.700 0.039 0.000 2.205 70 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 70 N C 0.787 176.308 175.510 0.019 0.000 1.015 70 N CA 1.450 54.514 53.050 0.024 0.000 0.862 70 N CB -0.108 38.389 38.487 0.017 0.000 0.986 70 N HN 0.587 nan 8.380 nan 0.000 0.429 71 D N -1.205 119.208 120.400 0.021 0.000 2.336 71 D HA 0.107 4.747 4.640 -0.000 0.000 0.229 71 D C 1.253 177.560 176.300 0.011 0.000 1.061 71 D CA 0.676 54.685 54.000 0.014 0.000 0.875 71 D CB -0.310 40.499 40.800 0.015 0.000 0.904 71 D HN 0.264 nan 8.370 nan 0.000 0.525 72 G N -0.025 108.783 108.800 0.013 0.000 2.241 72 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.244 72 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.244 72 G C 0.539 175.441 174.900 0.003 0.000 0.998 72 G CA 0.428 45.532 45.100 0.006 0.000 0.621 72 G HN 0.854 nan 8.290 nan 0.000 0.519 73 S N -0.082 115.623 115.700 0.009 0.000 2.617 73 S HA 0.717 5.187 4.470 -0.000 0.000 0.259 73 S C 0.174 174.780 174.600 0.010 0.000 1.301 73 S CA -0.158 58.044 58.200 0.003 0.000 0.984 73 S CB 1.427 64.631 63.200 0.007 0.000 0.954 73 S HN 0.745 nan 8.310 nan 0.000 0.572 74 I N 0.840 121.407 120.570 -0.006 0.000 2.436 74 I HA 0.498 4.668 4.170 -0.000 0.000 0.289 74 I C 0.102 176.194 176.117 -0.041 0.000 1.010 74 I CA -0.590 60.704 61.300 -0.011 0.000 1.098 74 I CB 1.834 39.813 38.000 -0.036 0.000 1.266 74 I HN 0.590 nan 8.210 nan 0.000 0.434 75 R N 4.105 124.583 120.500 -0.037 0.000 2.740 75 R HA 0.892 5.232 4.340 -0.000 0.000 0.282 75 R C -1.098 174.999 176.300 -0.339 0.000 0.969 75 R CA -0.870 55.110 56.100 -0.200 0.000 0.918 75 R CB 2.464 32.695 30.300 -0.115 0.000 1.175 75 R HN 0.701 nan 8.270 nan 0.000 0.464 76 A N 2.504 124.934 122.820 -0.650 0.000 2.393 76 A HA 0.803 5.123 4.320 -0.000 0.000 0.306 76 A C -1.431 175.693 177.584 -0.766 0.000 1.050 76 A CA -0.530 51.200 52.037 -0.511 0.000 0.724 76 A CB 0.821 19.633 19.000 -0.314 0.000 1.248 76 A HN 0.539 nan 8.150 nan 0.000 0.424 77 F N 0.877 120.794 119.950 -0.055 0.000 2.588 77 F HA 0.534 5.061 4.527 -0.000 0.000 0.310 77 F C -0.098 175.674 175.800 -0.045 0.000 1.082 77 F CA -0.952 57.021 58.000 -0.045 0.000 0.929 77 F CB 1.590 40.545 39.000 -0.076 0.000 1.254 77 F HN 0.411 nan 8.300 nan 0.000 0.455 78 L N 2.356 123.688 121.223 0.182 0.000 2.514 78 L HA 0.030 4.370 4.340 -0.000 0.000 0.280 78 L C 0.764 177.634 176.870 0.001 0.000 1.223 78 L CA 0.233 55.129 54.840 0.092 0.000 0.864 78 L CB -0.078 42.021 42.059 0.066 0.000 1.118 78 L HN 0.572 nan 8.230 nan 0.000 0.494 79 N N 2.966 121.650 118.700 -0.027 0.000 3.259 79 N HA 0.177 4.917 4.740 -0.000 0.000 0.308 79 N C -1.547 173.913 175.510 -0.083 0.000 1.334 79 N CA 0.030 53.027 53.050 -0.088 0.000 1.202 79 N CB -0.226 38.222 38.487 -0.065 0.000 1.485 79 N HN 0.257 nan 8.380 nan 0.000 0.549 80 V N 0.704 120.556 119.914 -0.103 0.000 2.668 80 V HA 0.241 4.361 4.120 -0.000 0.000 0.304 80 V C 0.022 176.040 176.094 -0.126 0.000 1.071 80 V CA -1.411 60.842 62.300 -0.079 0.000 0.894 80 V CB 1.304 33.097 31.823 -0.050 0.000 1.008 80 V HN 0.294 nan 8.190 nan 0.000 0.425 81 C N 5.601 124.861 119.300 -0.065 0.000 2.653 81 C HA 0.255 4.715 4.460 -0.000 0.000 0.421 81 C C 1.994 176.991 174.990 0.012 0.000 1.334 81 C CA -0.301 58.705 59.018 -0.020 0.000 1.885 81 C CB 0.072 27.884 27.740 0.121 0.000 2.645 81 C HN 0.927 nan 8.230 nan 0.000 0.601 82 R N 2.250 122.830 120.500 0.134 0.000 2.316 82 R HA -0.023 4.317 4.340 -0.000 0.000 0.202 82 R C 1.714 178.071 176.300 0.094 0.000 1.029 82 R CA 0.780 56.992 56.100 0.187 0.000 1.018 82 R CB -0.754 29.799 30.300 0.421 0.000 0.888 82 R HN 0.879 nan 8.270 nan 0.000 0.471 83 H N 0.653 119.529 119.070 -0.324 0.000 2.283 83 H HA 0.151 4.707 4.556 -0.000 0.000 0.323 83 H C 0.496 175.623 175.328 -0.335 0.000 1.088 83 H CA 0.461 56.102 56.048 -0.678 0.000 1.511 83 H CB 0.616 29.475 29.762 -1.506 0.000 1.473 83 H HN -0.103 nan 8.280 nan 0.000 0.564 84 R N -0.047 120.159 120.500 -0.490 0.000 2.652 84 R HA 0.157 4.497 4.340 -0.000 0.000 0.372 84 R C 0.503 176.754 176.300 -0.081 0.000 1.104 84 R CA 0.472 56.356 56.100 -0.359 0.000 1.072 84 R CB 1.312 31.337 30.300 -0.457 0.000 1.367 84 R HN 0.753 nan 8.270 nan 0.000 0.577 85 G N 1.883 110.657 108.800 -0.043 0.000 2.148 85 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.254 85 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.254 85 G C 0.252 175.170 174.900 0.030 0.000 0.981 85 G CA 0.347 45.443 45.100 -0.006 0.000 0.670 85 G HN 0.329 nan 8.290 nan 0.000 0.528 86 K N 0.677 121.129 120.400 0.086 0.000 2.380 86 K HA 0.307 4.627 4.320 -0.000 0.000 0.267 86 K C 0.473 177.095 176.600 0.038 0.000 0.990 86 K CA 0.369 56.706 56.287 0.083 0.000 0.946 86 K CB 0.092 32.689 32.500 0.161 0.000 0.937 86 K HN 0.089 nan 8.250 nan 0.000 0.491 87 T N 4.498 119.062 114.554 0.017 0.000 2.817 87 T HA -0.007 4.343 4.350 -0.000 0.000 0.295 87 T C 1.222 175.927 174.700 0.008 0.000 0.958 87 T CA -0.384 61.717 62.100 0.000 0.000 1.157 87 T CB 0.602 69.469 68.868 -0.000 0.000 0.898 87 T HN 0.436 nan 8.240 nan 0.000 0.536 88 L N 5.835 127.045 121.223 -0.023 0.000 2.044 88 L HA 0.136 4.476 4.340 -0.000 0.000 0.205 88 L C 0.618 177.480 176.870 -0.013 0.000 1.075 88 L CA 1.601 56.434 54.840 -0.011 0.000 0.747 88 L CB 0.156 42.154 42.059 -0.101 0.000 0.903 88 L HN 0.433 nan 8.230 nan 0.000 0.435 89 V N -0.491 119.381 119.914 -0.069 0.000 2.540 89 V HA 0.333 4.453 4.120 -0.000 0.000 0.302 89 V C 0.462 176.566 176.094 0.016 0.000 1.035 89 V CA 0.158 62.433 62.300 -0.043 0.000 0.873 89 V CB 1.542 33.248 31.823 -0.195 0.000 0.992 89 V HN 0.346 nan 8.190 nan 0.000 0.428 90 S N 2.326 118.061 115.700 0.057 0.000 2.664 90 S HA 0.318 4.788 4.470 -0.000 0.000 0.245 90 S C -0.028 174.615 174.600 0.071 0.000 1.019 90 S CA -0.089 58.143 58.200 0.055 0.000 0.996 90 S CB 0.411 63.636 63.200 0.041 0.000 0.878 90 S HN 0.826 nan 8.310 nan 0.000 0.493 91 V N -1.877 118.104 119.914 0.112 0.000 3.103 91 V HA 0.612 4.732 4.120 -0.000 0.000 0.318 91 V C 0.736 176.897 176.094 0.112 0.000 1.114 91 V CA -0.920 61.443 62.300 0.106 0.000 1.020 91 V CB 1.467 33.370 31.823 0.134 0.000 1.085 91 V HN 0.166 nan 8.190 nan 0.000 0.446 92 E N 1.087 121.316 120.200 0.047 0.000 2.250 92 E HA 0.479 4.829 4.350 -0.000 0.000 0.192 92 E C 0.572 177.176 176.600 0.006 0.000 0.986 92 E CA 1.084 57.496 56.400 0.019 0.000 0.849 92 E CB 0.699 30.357 29.700 -0.070 0.000 0.797 92 E HN 1.009 nan 8.360 nan 0.000 0.482 93 A N 0.011 122.784 122.820 -0.078 0.000 2.608 93 A HA 0.714 5.034 4.320 -0.000 0.000 0.292 93 A C -0.415 176.876 177.584 -0.488 0.000 1.066 93 A CA -0.167 51.693 52.037 -0.296 0.000 0.676 93 A CB 1.611 20.503 19.000 -0.179 0.000 1.277 93 A HN 0.152 nan 8.150 nan 0.000 0.413 94 G N 0.146 108.375 108.800 -0.951 0.000 2.428 94 G HA2 0.505 4.465 3.960 -0.000 0.000 0.305 94 G HA3 0.505 4.465 3.960 -0.000 0.000 0.305 94 G C -1.962 172.661 174.900 -0.460 0.000 1.260 94 G CA -0.038 44.704 45.100 -0.597 0.000 0.853 94 G HN 1.106 nan 8.290 nan 0.000 0.480 95 N N -0.061 118.632 118.700 -0.012 0.000 2.310 95 N HA 0.691 5.431 4.740 -0.000 0.000 0.292 95 N C -0.813 174.845 175.510 0.246 0.000 1.049 95 N CA 0.276 53.408 53.050 0.137 0.000 0.849 95 N CB 2.091 40.605 38.487 0.046 0.000 1.532 95 N HN 1.388 nan 8.380 nan 0.000 0.479 96 A N 2.662 125.618 122.820 0.226 0.000 2.601 96 A HA 0.442 4.761 4.320 -0.000 0.000 0.291 96 A C -0.527 176.970 177.584 -0.144 0.000 1.075 96 A CA -0.519 51.517 52.037 -0.003 0.000 0.671 96 A CB 1.164 20.096 19.000 -0.114 0.000 1.277 96 A HN 0.623 nan 8.150 nan 0.000 0.417 97 K N -0.144 120.133 120.400 -0.205 0.000 2.358 97 K HA 0.446 4.766 4.320 -0.000 0.000 0.197 97 K C 0.562 176.966 176.600 -0.326 0.000 1.025 97 K CA 0.838 57.006 56.287 -0.199 0.000 1.104 97 K CB 1.085 33.517 32.500 -0.114 0.000 0.855 97 K HN 1.081 nan 8.250 nan 0.000 0.531 98 G N 0.021 108.484 108.800 -0.561 0.000 2.547 98 G HA2 0.500 4.460 3.960 -0.000 0.000 0.291 98 G HA3 0.500 4.460 3.960 -0.000 0.000 0.291 98 G C -1.907 172.509 174.900 -0.807 0.000 1.471 98 G CA -0.847 43.909 45.100 -0.573 0.000 0.798 98 G HN -0.015 nan 8.290 nan 0.000 0.504 99 F N 0.237 120.196 119.950 0.015 0.000 2.536 99 F HA 0.568 5.095 4.527 -0.000 0.000 0.322 99 F C 0.086 175.968 175.800 0.136 0.000 1.144 99 F CA -0.985 57.030 58.000 0.026 0.000 0.924 99 F CB 2.535 41.515 39.000 -0.033 0.000 1.181 99 F HN 0.270 nan 8.300 nan 0.000 0.438 100 V N 2.518 122.579 119.914 0.244 0.000 2.394 100 V HA 0.207 4.327 4.120 -0.000 0.000 0.282 100 V C -0.039 176.200 176.094 0.242 0.000 1.031 100 V CA -0.977 61.449 62.300 0.210 0.000 0.881 100 V CB 1.566 33.457 31.823 0.114 0.000 0.982 100 V HN 0.991 nan 8.190 nan 0.000 0.451 101 C N 5.143 124.623 119.300 0.301 0.000 2.627 101 C HA 0.200 4.660 4.460 -0.000 0.000 0.404 101 C C 2.034 177.148 174.990 0.206 0.000 1.340 101 C CA 0.232 59.412 59.018 0.271 0.000 1.758 101 C CB -0.152 27.793 27.740 0.340 0.000 2.501 101 C HN 1.102 nan 8.230 nan 0.000 0.588 102 S N 4.774 120.567 115.700 0.155 0.000 2.603 102 S HA -0.115 4.355 4.470 -0.000 0.000 0.229 102 S C 1.299 175.974 174.600 0.125 0.000 0.972 102 S CA 0.531 58.801 58.200 0.116 0.000 0.935 102 S CB -0.409 62.833 63.200 0.070 0.000 0.769 102 S HN 0.938 nan 8.310 nan 0.000 0.536 103 Y N 2.998 123.280 120.300 -0.030 0.000 2.174 103 Y HA 0.106 4.656 4.550 -0.000 0.000 0.273 103 Y C 1.687 177.389 175.900 -0.331 0.000 1.087 103 Y CA 1.095 59.072 58.100 -0.206 0.000 1.078 103 Y CB -0.877 37.458 38.460 -0.208 0.000 1.010 103 Y HN 0.408 nan 8.280 nan 0.000 0.478 104 H N -0.885 118.302 119.070 0.194 0.000 2.542 104 H HA 0.354 4.910 4.556 -0.000 0.000 0.283 104 H C 1.384 176.826 175.328 0.190 0.000 1.059 104 H CA 0.346 56.463 56.048 0.114 0.000 1.162 104 H CB 0.151 29.885 29.762 -0.047 0.000 1.539 104 H HN 0.540 nan 8.280 nan 0.000 0.543 105 G N 0.096 109.055 108.800 0.264 0.000 2.155 105 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 105 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 105 G C -0.321 174.746 174.900 0.278 0.000 0.983 105 G CA -0.171 45.067 45.100 0.229 0.000 0.676 105 G HN 0.239 nan 8.290 nan 0.000 0.528 106 W N 0.520 121.822 121.300 0.003 0.000 2.295 106 W HA 0.473 5.133 4.660 -0.000 0.000 0.335 106 W C 0.955 177.338 176.519 -0.226 0.000 1.351 106 W CA 0.434 57.675 57.345 -0.172 0.000 1.273 106 W CB 0.360 29.703 29.460 -0.194 0.000 1.214 106 W HN 0.578 nan 8.180 nan 0.000 0.563 107 G N 3.724 112.390 108.800 -0.223 0.000 2.370 107 G HA2 0.619 4.579 3.960 -0.000 0.000 0.317 107 G HA3 0.619 4.579 3.960 -0.000 0.000 0.317 107 G C -1.620 173.038 174.900 -0.403 0.000 1.162 107 G CA -0.626 44.360 45.100 -0.190 0.000 0.922 107 G HN 0.223 nan 8.290 nan 0.000 0.454 108 F N 1.233 121.205 119.950 0.036 0.000 2.458 108 F HA 0.619 5.146 4.527 -0.000 0.000 0.330 108 F C 1.130 176.893 175.800 -0.061 0.000 1.082 108 F CA -0.436 57.564 58.000 -0.000 0.000 0.995 108 F CB 2.005 41.034 39.000 0.048 0.000 1.170 108 F HN 0.592 nan 8.300 nan 0.000 0.478 109 G N 0.244 109.086 108.800 0.069 0.000 2.616 109 G HA2 0.206 4.166 3.960 -0.000 0.000 0.268 109 G HA3 0.206 4.166 3.960 -0.000 0.000 0.268 109 G C 0.690 175.580 174.900 -0.017 0.000 1.213 109 G CA -0.500 44.581 45.100 -0.031 0.000 0.926 109 G HN 0.657 nan 8.290 nan 0.000 0.523 110 S N 0.347 116.001 115.700 -0.076 0.000 2.440 110 S HA -0.157 4.313 4.470 -0.000 0.000 0.238 110 S C 2.018 176.705 174.600 0.145 0.000 1.010 110 S CA 1.490 59.724 58.200 0.056 0.000 0.972 110 S CB -0.199 63.008 63.200 0.013 0.000 0.774 110 S HN 0.770 nan 8.310 nan 0.000 0.501 111 N N 0.220 118.951 118.700 0.051 0.000 2.314 111 N HA 0.202 4.942 4.740 -0.000 0.000 0.200 111 N C 0.968 176.388 175.510 -0.150 0.000 1.135 111 N CA 0.772 53.886 53.050 0.107 0.000 0.835 111 N CB -0.286 38.256 38.487 0.091 0.000 0.989 111 N HN 0.296 nan 8.380 nan 0.000 0.478 112 G N -0.373 108.062 108.800 -0.609 0.000 2.205 112 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.261 112 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.261 112 G C -0.313 174.450 174.900 -0.229 0.000 0.980 112 G CA 0.209 44.688 45.100 -1.037 0.000 0.632 112 G HN 0.513 nan 8.290 nan 0.000 0.533 113 E N -0.087 120.078 120.200 -0.058 0.000 2.373 113 E HA 0.393 4.742 4.350 -0.000 0.000 0.267 113 E C 0.115 176.763 176.600 0.080 0.000 1.032 113 E CA -0.723 55.697 56.400 0.033 0.000 0.889 113 E CB 1.254 30.947 29.700 -0.011 0.000 0.984 113 E HN 0.220 nan 8.360 nan 0.000 0.425 114 L N 3.573 124.807 121.223 0.018 0.000 2.433 114 L HA 0.008 4.348 4.340 -0.000 0.000 0.284 114 L C 0.589 177.281 176.870 -0.298 0.000 1.120 114 L CA 0.873 55.548 54.840 -0.274 0.000 0.879 114 L CB 0.231 42.105 42.059 -0.309 0.000 1.232 114 L HN 0.534 nan 8.230 nan 0.000 0.454 115 Q N 2.125 121.741 119.800 -0.307 0.000 2.297 115 Q HA 0.186 4.526 4.340 -0.000 0.000 0.203 115 Q C -0.006 175.824 176.000 -0.283 0.000 0.931 115 Q CA 0.722 56.383 55.803 -0.238 0.000 0.885 115 Q CB 0.394 29.030 28.738 -0.171 0.000 0.991 115 Q HN 0.816 nan 8.270 nan 0.000 0.498 116 S N -1.138 114.344 115.700 -0.364 0.000 2.550 116 S HA 0.638 5.108 4.470 -0.000 0.000 0.270 116 S C -1.001 173.309 174.600 -0.483 0.000 1.145 116 S CA -0.898 57.087 58.200 -0.358 0.000 0.852 116 S CB 2.245 65.294 63.200 -0.252 0.000 1.119 116 S HN -0.092 nan 8.310 nan 0.000 0.465 117 V N 2.320 121.948 119.914 -0.476 0.000 2.569 117 V HA 0.498 4.618 4.120 -0.000 0.000 0.301 117 V C -2.651 173.293 176.094 -0.249 0.000 1.044 117 V CA -1.915 60.065 62.300 -0.532 0.000 0.874 117 V CB 1.911 33.226 31.823 -0.847 0.000 1.002 117 V HN 0.857 nan 8.190 nan 0.000 0.424 118 P HA 0.154 nan 4.420 nan 0.000 0.260 118 P C -0.220 177.056 177.300 -0.039 0.000 1.185 118 P CA 0.361 63.339 63.100 -0.203 0.000 0.763 118 P CB -0.187 31.503 31.700 -0.016 0.000 0.776 119 F N 0.503 120.459 119.950 0.010 0.000 3.080 119 F HA -0.228 4.299 4.527 -0.000 0.000 0.292 119 F C 1.673 177.494 175.800 0.035 0.000 0.891 119 F CA 0.974 58.984 58.000 0.016 0.000 1.086 119 F CB -2.396 36.618 39.000 0.022 0.000 1.095 119 F HN 0.418 nan 8.300 nan 0.000 0.633 120 E N 0.943 121.200 120.200 0.096 0.000 2.049 120 E HA -0.292 4.057 4.350 -0.000 0.000 0.198 120 E C 2.297 178.974 176.600 0.129 0.000 1.007 120 E CA 1.877 58.339 56.400 0.102 0.000 0.809 120 E CB -0.051 29.604 29.700 -0.074 0.000 0.749 120 E HN 0.604 nan 8.360 nan 0.000 0.450 121 K N 0.013 120.457 120.400 0.073 0.000 2.057 121 K HA -0.183 4.136 4.320 -0.000 0.000 0.207 121 K C 1.529 178.167 176.600 0.064 0.000 1.049 121 K CA 1.834 58.155 56.287 0.056 0.000 0.931 121 K CB 0.008 32.529 32.500 0.035 0.000 0.714 121 K HN 0.128 nan 8.250 nan 0.000 0.440 122 D N 0.449 120.901 120.400 0.087 0.000 2.194 122 D HA -0.062 4.578 4.640 -0.000 0.000 0.204 122 D C 1.932 178.242 176.300 0.017 0.000 0.964 122 D CA 0.807 54.836 54.000 0.049 0.000 0.846 122 D CB 0.149 40.979 40.800 0.050 0.000 0.962 122 D HN 0.240 nan 8.370 nan 0.000 0.490 123 L N -1.207 120.036 121.223 0.034 0.000 2.185 123 L HA 0.004 4.344 4.340 -0.000 0.000 0.198 123 L C 1.882 178.650 176.870 -0.171 0.000 1.079 123 L CA 0.523 55.306 54.840 -0.095 0.000 0.780 123 L CB -0.283 41.704 42.059 -0.120 0.000 0.955 123 L HN -0.040 nan 8.230 nan 0.000 0.462 124 Y N 0.104 120.403 120.300 -0.002 0.000 2.500 124 Y HA 0.208 4.758 4.550 -0.000 0.000 0.270 124 Y C 1.881 177.769 175.900 -0.020 0.000 1.134 124 Y CA 0.429 58.520 58.100 -0.015 0.000 1.293 124 Y CB -0.296 38.136 38.460 -0.047 0.000 1.063 124 Y HN 0.298 nan 8.280 nan 0.000 0.534 125 G N 0.883 109.750 108.800 0.112 0.000 2.634 125 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.318 125 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.318 125 G C 1.002 175.932 174.900 0.051 0.000 1.207 125 G CA 0.919 46.055 45.100 0.060 0.000 0.987 125 G HN 0.317 nan 8.290 nan 0.000 0.547 126 E N 0.592 120.813 120.200 0.035 0.000 2.498 126 E HA 0.252 4.602 4.350 -0.000 0.000 0.203 126 E C 2.425 179.035 176.600 0.017 0.000 1.013 126 E CA 0.706 57.114 56.400 0.013 0.000 0.927 126 E CB 0.485 30.187 29.700 0.004 0.000 1.012 126 E HN 0.298 nan 8.360 nan 0.000 0.482 127 S N 0.781 116.513 115.700 0.054 0.000 2.423 127 S HA -0.068 4.402 4.470 -0.000 0.000 0.231 127 S C 0.841 175.463 174.600 0.036 0.000 1.014 127 S CA 0.225 58.462 58.200 0.063 0.000 0.965 127 S CB -0.031 63.237 63.200 0.113 0.000 0.785 127 S HN 0.126 nan 8.310 nan 0.000 0.495 128 L N 3.270 124.483 121.223 -0.017 0.000 2.315 128 L HA 0.270 4.610 4.340 -0.000 0.000 0.283 128 L C 0.185 176.962 176.870 -0.155 0.000 1.089 128 L CA 0.075 54.818 54.840 -0.163 0.000 0.833 128 L CB 0.354 42.108 42.059 -0.509 0.000 1.170 128 L HN 0.049 nan 8.230 nan 0.000 0.442 129 N N 4.439 123.074 118.700 -0.109 0.000 2.645 129 N HA 0.083 4.823 4.740 -0.000 0.000 0.233 129 N C 0.520 175.962 175.510 -0.113 0.000 1.058 129 N CA -0.246 52.752 53.050 -0.087 0.000 0.942 129 N CB 0.534 38.998 38.487 -0.037 0.000 1.210 129 N HN 0.683 nan 8.380 nan 0.000 0.512 130 K N 1.944 122.246 120.400 -0.163 0.000 2.148 130 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 130 K C 1.382 177.923 176.600 -0.098 0.000 1.050 130 K CA 1.126 57.297 56.287 -0.192 0.000 0.942 130 K CB 0.209 32.554 32.500 -0.258 0.000 0.724 130 K HN 0.324 nan 8.250 nan 0.000 0.446 131 K N 0.318 120.678 120.400 -0.066 0.000 2.211 131 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 131 K C 1.560 178.163 176.600 0.005 0.000 1.047 131 K CA 1.126 57.398 56.287 -0.025 0.000 0.935 131 K CB -0.071 32.417 32.500 -0.020 0.000 0.728 131 K HN 0.146 nan 8.250 nan 0.000 0.452 132 C N -0.155 119.150 119.300 0.007 0.000 2.697 132 C HA 0.254 4.714 4.460 -0.000 0.000 0.267 132 C C 1.011 176.042 174.990 0.069 0.000 1.278 132 C CA -0.272 58.768 59.018 0.036 0.000 1.708 132 C CB -0.695 27.064 27.740 0.031 0.000 1.860 132 C HN 0.326 nan 8.230 nan 0.000 0.589 133 L N 0.585 121.851 121.223 0.072 0.000 2.965 133 L HA 0.286 4.626 4.340 -0.000 0.000 0.254 133 L C 1.351 178.373 176.870 0.253 0.000 1.220 133 L CA -0.160 54.776 54.840 0.161 0.000 1.023 133 L CB -0.239 41.902 42.059 0.135 0.000 1.355 133 L HN 0.352 nan 8.230 nan 0.000 0.545 134 G N 0.171 109.078 108.800 0.179 0.000 2.569 134 G HA2 0.298 4.258 3.960 -0.000 0.000 0.249 134 G HA3 0.298 4.258 3.960 -0.000 0.000 0.249 134 G C -0.125 174.855 174.900 0.133 0.000 1.216 134 G CA -0.537 44.678 45.100 0.191 0.000 0.845 134 G HN -0.093 nan 8.290 nan 0.000 0.568 135 L N 0.296 121.502 121.223 -0.028 0.000 2.559 135 L HA 0.028 4.367 4.340 -0.000 0.000 0.282 135 L C 1.230 178.174 176.870 0.124 0.000 1.232 135 L CA 0.284 55.045 54.840 -0.131 0.000 0.885 135 L CB 0.302 42.127 42.059 -0.391 0.000 1.131 135 L HN 0.627 nan 8.230 nan 0.000 0.498 136 K N 3.496 123.964 120.400 0.113 0.000 2.436 136 K HA 0.009 4.329 4.320 -0.000 0.000 0.282 136 K C -0.001 176.751 176.600 0.252 0.000 1.044 136 K CA 0.138 56.518 56.287 0.156 0.000 1.028 136 K CB 0.251 32.804 32.500 0.088 0.000 0.919 136 K HN 0.638 nan 8.250 nan 0.000 0.474 137 E N 3.371 123.705 120.200 0.224 0.000 2.231 137 E HA 0.146 4.496 4.350 -0.000 0.000 0.277 137 E C -0.942 175.651 176.600 -0.012 0.000 0.999 137 E CA -0.950 55.489 56.400 0.066 0.000 0.827 137 E CB 1.203 30.924 29.700 0.036 0.000 1.101 137 E HN 0.374 nan 8.360 nan 0.000 0.393 138 V N 4.505 124.297 119.914 -0.203 0.000 2.485 138 V HA -0.017 4.103 4.120 -0.000 0.000 0.287 138 V C 1.240 177.177 176.094 -0.263 0.000 1.022 138 V CA 0.781 62.877 62.300 -0.340 0.000 1.067 138 V CB 0.531 32.014 31.823 -0.567 0.000 0.967 138 V HN 0.931 nan 8.190 nan 0.000 0.479 139 A N 6.232 128.943 122.820 -0.180 0.000 1.933 139 A HA -0.028 4.291 4.320 -0.000 0.000 0.218 139 A C 1.190 178.674 177.584 -0.167 0.000 1.175 139 A CA 1.176 53.134 52.037 -0.131 0.000 0.628 139 A CB -0.014 18.934 19.000 -0.086 0.000 0.814 139 A HN 0.658 nan 8.150 nan 0.000 0.444 140 R N -0.677 119.670 120.500 -0.254 0.000 2.439 140 R HA 0.580 4.920 4.340 -0.000 0.000 0.310 140 R C -1.790 174.459 176.300 -0.086 0.000 0.955 140 R CA -0.329 55.656 56.100 -0.192 0.000 0.853 140 R CB 1.561 31.611 30.300 -0.417 0.000 1.171 140 R HN 0.026 nan 8.270 nan 0.000 0.449 141 V N 3.272 123.224 119.914 0.064 0.000 2.482 141 V HA 0.425 4.545 4.120 -0.000 0.000 0.295 141 V C -0.315 175.865 176.094 0.143 0.000 1.026 141 V CA -0.667 61.697 62.300 0.106 0.000 0.856 141 V CB 2.165 33.961 31.823 -0.046 0.000 1.001 141 V HN 0.692 nan 8.190 nan 0.000 0.424 142 E N 1.779 122.072 120.200 0.156 0.000 2.408 142 E HA 0.649 4.999 4.350 -0.000 0.000 0.275 142 E C -1.133 175.453 176.600 -0.022 0.000 0.935 142 E CA -0.685 55.698 56.400 -0.028 0.000 0.775 142 E CB 2.555 32.123 29.700 -0.220 0.000 1.277 142 E HN 0.553 nan 8.360 nan 0.000 0.455 143 S N 0.880 116.560 115.700 -0.034 0.000 2.537 143 S HA 0.599 5.069 4.470 -0.000 0.000 0.301 143 S C -1.584 173.053 174.600 0.062 0.000 1.092 143 S CA -0.538 57.683 58.200 0.036 0.000 1.048 143 S CB 0.540 63.718 63.200 -0.036 0.000 1.053 143 S HN 0.466 nan 8.310 nan 0.000 0.501 144 F N 5.506 125.473 119.950 0.029 0.000 2.564 144 F HA 0.409 4.936 4.527 -0.000 0.000 0.368 144 F C 0.175 176.098 175.800 0.204 0.000 1.127 144 F CA -0.414 57.562 58.000 -0.041 0.000 1.170 144 F CB -0.113 38.887 39.000 -0.000 0.000 1.397 144 F HN 0.900 nan 8.300 nan 0.000 0.493 145 H N 3.229 122.224 119.070 -0.124 0.000 2.713 145 H HA -0.189 4.367 4.556 -0.000 0.000 0.311 145 H C 1.433 176.826 175.328 0.107 0.000 1.175 145 H CA 1.088 57.097 56.048 -0.065 0.000 1.143 145 H CB -1.381 28.286 29.762 -0.159 0.000 1.434 145 H HN 1.124 nan 8.280 nan 0.000 0.418 146 G N -1.053 107.748 108.800 0.002 0.000 2.213 146 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.236 146 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.236 146 G C 0.077 174.558 174.900 -0.697 0.000 0.991 146 G CA 0.068 44.918 45.100 -0.417 0.000 0.629 146 G HN 0.314 nan 8.290 nan 0.000 0.517 147 F N 2.275 122.189 119.950 -0.060 0.000 2.471 147 F HA 0.530 5.057 4.527 -0.000 0.000 0.365 147 F C 0.771 176.693 175.800 0.203 0.000 1.095 147 F CA -0.745 57.404 58.000 0.249 0.000 1.174 147 F CB 0.719 40.112 39.000 0.655 0.000 1.105 147 F HN -0.101 nan 8.300 nan 0.000 0.535 148 I N 5.185 125.784 120.570 0.048 0.000 2.336 148 I HA 0.240 4.410 4.170 -0.000 0.000 0.292 148 I C -0.462 175.511 176.117 -0.240 0.000 0.991 148 I CA -1.089 60.169 61.300 -0.070 0.000 1.227 148 I CB 0.380 38.264 38.000 -0.192 0.000 1.366 148 I HN 0.445 nan 8.210 nan 0.000 0.466 149 Y N 3.354 123.664 120.300 0.016 0.000 2.549 149 Y HA 0.750 5.300 4.550 -0.000 0.000 0.339 149 Y C 0.812 176.820 175.900 0.180 0.000 1.053 149 Y CA -0.680 57.481 58.100 0.102 0.000 1.105 149 Y CB 2.218 40.770 38.460 0.155 0.000 1.258 149 Y HN 0.633 nan 8.280 nan 0.000 0.478 150 G N -0.308 108.648 108.800 0.261 0.000 2.533 150 G HA2 0.557 4.517 3.960 -0.000 0.000 0.304 150 G HA3 0.557 4.517 3.960 -0.000 0.000 0.304 150 G C -1.952 172.799 174.900 -0.249 0.000 1.263 150 G CA -0.750 44.342 45.100 -0.014 0.000 0.964 150 G HN 0.792 nan 8.290 nan 0.000 0.479 151 C N 1.357 120.276 119.300 -0.634 0.000 2.642 151 C HA 0.548 5.007 4.460 -0.000 0.000 0.344 151 C C 0.469 175.086 174.990 -0.622 0.000 1.110 151 C CA -0.827 57.719 59.018 -0.787 0.000 1.298 151 C CB -0.139 26.690 27.740 -1.517 0.000 1.827 151 C HN 0.679 nan 8.230 nan 0.000 0.467 152 F N 1.523 121.305 119.950 -0.280 0.000 2.661 152 F HA 0.158 4.685 4.527 -0.000 0.000 0.298 152 F C 1.436 177.130 175.800 -0.176 0.000 1.137 152 F CA 0.850 58.731 58.000 -0.198 0.000 1.454 152 F CB -0.035 38.879 39.000 -0.143 0.000 1.103 152 F HN 0.580 nan 8.300 nan 0.000 0.577 153 D N 0.694 121.065 120.400 -0.050 0.000 2.359 153 D HA 0.023 4.663 4.640 -0.000 0.000 0.230 153 D C 1.219 177.459 176.300 -0.100 0.000 1.118 153 D CA -0.108 53.885 54.000 -0.012 0.000 0.844 153 D CB 0.953 41.811 40.800 0.096 0.000 1.059 153 D HN 0.374 nan 8.370 nan 0.000 0.493 154 Q N 2.722 122.487 119.800 -0.058 0.000 2.291 154 Q HA -0.159 4.181 4.340 -0.000 0.000 0.206 154 Q C 0.388 176.337 176.000 -0.084 0.000 0.976 154 Q CA 1.284 57.038 55.803 -0.082 0.000 0.875 154 Q CB -0.017 28.699 28.738 -0.038 0.000 0.927 154 Q HN 0.527 nan 8.270 nan 0.000 0.450 155 E N 0.995 121.177 120.200 -0.031 0.000 2.502 155 E HA 0.181 4.531 4.350 -0.000 0.000 0.194 155 E C 0.315 176.728 176.600 -0.312 0.000 1.062 155 E CA 0.029 56.398 56.400 -0.051 0.000 0.867 155 E CB 0.202 29.970 29.700 0.112 0.000 0.888 155 E HN 0.452 nan 8.360 nan 0.000 0.510 156 A N 3.074 125.600 122.820 -0.489 0.000 2.507 156 A HA 0.125 4.445 4.320 -0.000 0.000 0.235 156 A C -2.157 175.023 177.584 -0.673 0.000 1.070 156 A CA -1.010 50.396 52.037 -1.051 0.000 0.768 156 A CB -0.216 18.313 19.000 -0.784 0.000 1.011 156 A HN -0.088 nan 8.150 nan 0.000 0.502 157 P HA 0.257 nan 4.420 nan 0.000 0.269 157 P C -2.543 174.711 177.300 -0.076 0.000 1.215 157 P CA -1.135 61.727 63.100 -0.397 0.000 0.780 157 P CB -0.469 30.899 31.700 -0.553 0.000 0.898 158 P HA -0.079 nan 4.420 nan 0.000 0.264 158 P C 1.049 178.195 177.300 -0.258 0.000 1.179 158 P CA -0.006 63.056 63.100 -0.063 0.000 0.763 158 P CB 0.252 31.903 31.700 -0.082 0.000 0.806 159 L N 3.279 124.103 121.223 -0.666 0.000 2.043 159 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 159 L C 1.964 178.508 176.870 -0.543 0.000 1.075 159 L CA 2.156 56.332 54.840 -1.106 0.000 0.752 159 L CB -0.814 40.427 42.059 -1.364 0.000 0.891 159 L HN 0.351 nan 8.230 nan 0.000 0.432 160 M N -0.908 118.504 119.600 -0.313 0.000 2.117 160 M HA -0.188 4.292 4.480 -0.000 0.000 0.262 160 M C 1.941 178.180 176.300 -0.102 0.000 1.065 160 M CA 1.586 56.795 55.300 -0.152 0.000 1.114 160 M CB -1.218 31.357 32.600 -0.042 0.000 1.361 160 M HN 0.323 nan 8.290 nan 0.000 0.408 161 D N -1.142 119.199 120.400 -0.098 0.000 2.144 161 D HA -0.183 4.456 4.640 -0.000 0.000 0.200 161 D C 1.855 178.104 176.300 -0.085 0.000 0.978 161 D CA 1.058 55.033 54.000 -0.042 0.000 0.833 161 D CB -0.440 40.332 40.800 -0.046 0.000 0.961 161 D HN 0.413 nan 8.370 nan 0.000 0.470 162 Y N 1.567 121.619 120.300 -0.413 0.000 2.224 162 Y HA -0.139 4.411 4.550 -0.000 0.000 0.289 162 Y C 2.169 177.944 175.900 -0.209 0.000 1.146 162 Y CA 1.133 58.925 58.100 -0.513 0.000 1.182 162 Y CB -0.251 37.933 38.460 -0.459 0.000 0.983 162 Y HN -0.106 nan 8.280 nan 0.000 0.524 163 L N -0.268 120.887 121.223 -0.113 0.000 2.275 163 L HA -0.012 4.327 4.340 -0.000 0.000 0.215 163 L C 1.977 178.813 176.870 -0.056 0.000 1.119 163 L CA 0.622 55.360 54.840 -0.170 0.000 0.790 163 L CB -1.374 40.477 42.059 -0.345 0.000 0.919 163 L HN 0.525 nan 8.230 nan 0.000 0.443 164 G N 0.621 109.434 108.800 0.022 0.000 2.596 164 G HA2 -0.383 3.576 3.960 -0.000 0.000 0.295 164 G HA3 -0.383 3.576 3.960 -0.000 0.000 0.295 164 G C 0.495 175.479 174.900 0.140 0.000 1.240 164 G CA 0.426 45.584 45.100 0.096 0.000 0.985 164 G HN 0.285 nan 8.290 nan 0.000 0.555 165 D N 0.963 121.474 120.400 0.185 0.000 2.309 165 D HA 0.072 4.712 4.640 -0.000 0.000 0.212 165 D C 2.672 179.198 176.300 0.376 0.000 0.968 165 D CA 1.514 55.684 54.000 0.283 0.000 0.882 165 D CB -0.472 40.525 40.800 0.328 0.000 0.918 165 D HN 0.704 nan 8.370 nan 0.000 0.503 166 A N 1.258 124.217 122.820 0.233 0.000 1.969 166 A HA -0.030 4.289 4.320 -0.000 0.000 0.218 166 A C 2.373 180.127 177.584 0.284 0.000 1.169 166 A CA 1.627 53.807 52.037 0.239 0.000 0.635 166 A CB -0.449 18.575 19.000 0.039 0.000 0.810 166 A HN 0.223 nan 8.150 nan 0.000 0.445 167 A N -1.349 121.573 122.820 0.170 0.000 1.986 167 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 167 A C 1.932 179.724 177.584 0.346 0.000 1.171 167 A CA 1.587 53.724 52.037 0.168 0.000 0.640 167 A CB -0.912 18.185 19.000 0.163 0.000 0.811 167 A HN 0.879 nan 8.150 nan 0.000 0.451 168 W N -0.458 120.957 121.300 0.192 0.000 2.358 168 W HA -0.238 4.422 4.660 -0.000 0.000 0.303 168 W C 1.856 178.414 176.519 0.065 0.000 1.208 168 W CA 2.123 59.524 57.345 0.094 0.000 1.274 168 W CB -0.378 29.067 29.460 -0.026 0.000 1.138 168 W HN 0.444 nan 8.180 nan 0.000 0.515 169 Y N -0.030 120.504 120.300 0.390 0.000 2.293 169 Y HA -0.139 4.411 4.550 -0.000 0.000 0.291 169 Y C 2.331 178.307 175.900 0.127 0.000 1.137 169 Y CA 1.522 59.761 58.100 0.231 0.000 1.202 169 Y CB -0.888 37.746 38.460 0.290 0.000 0.990 169 Y HN -0.079 nan 8.280 nan 0.000 0.537 170 L N -0.486 120.912 121.223 0.291 0.000 2.240 170 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 170 L C 2.062 179.134 176.870 0.336 0.000 1.106 170 L CA 0.925 55.915 54.840 0.251 0.000 0.793 170 L CB -0.396 41.641 42.059 -0.036 0.000 0.927 170 L HN 0.249 nan 8.230 nan 0.000 0.446 171 E N 0.286 120.628 120.200 0.237 0.000 2.118 171 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 171 E C -0.621 176.028 176.600 0.081 0.000 0.992 171 E CA 1.083 57.540 56.400 0.096 0.000 0.804 171 E CB -0.848 28.899 29.700 0.078 0.000 0.741 171 E HN 0.455 nan 8.360 nan 0.000 0.458 172 P HA -0.197 nan 4.420 nan 0.000 0.214 172 P C 1.477 178.964 177.300 0.312 0.000 1.163 172 P CA 1.277 64.539 63.100 0.270 0.000 0.889 172 P CB 0.015 31.825 31.700 0.183 0.000 0.790 173 M N -2.292 117.530 119.600 0.370 0.000 2.193 173 M HA 0.027 4.507 4.480 -0.000 0.000 0.265 173 M C 1.642 178.032 176.300 0.151 0.000 1.071 173 M CA 1.836 57.349 55.300 0.355 0.000 1.140 173 M CB -1.028 31.733 32.600 0.267 0.000 1.369 173 M HN -0.251 nan 8.290 nan 0.000 0.423 174 F N -0.134 119.814 119.950 -0.003 0.000 2.293 174 F HA 0.070 4.597 4.527 -0.000 0.000 0.297 174 F C 2.471 178.035 175.800 -0.395 0.000 1.089 174 F CA 1.362 59.301 58.000 -0.102 0.000 1.377 174 F CB -0.288 38.677 39.000 -0.059 0.000 1.051 174 F HN 0.190 nan 8.300 nan 0.000 0.511 175 K N -1.325 118.792 120.400 -0.471 0.000 2.354 175 K HA 0.020 4.340 4.320 -0.000 0.000 0.210 175 K C 1.760 178.071 176.600 -0.482 0.000 1.184 175 K CA 0.221 56.023 56.287 -0.808 0.000 0.880 175 K CB -0.160 31.522 32.500 -1.363 0.000 1.328 175 K HN 0.109 nan 8.250 nan 0.000 0.466 176 H N 0.900 119.872 119.070 -0.164 0.000 2.555 176 H HA 0.019 4.575 4.556 -0.000 0.000 0.269 176 H C 1.894 177.122 175.328 -0.165 0.000 0.988 176 H CA 1.193 57.156 56.048 -0.142 0.000 1.178 176 H CB 0.358 30.037 29.762 -0.138 0.000 1.373 176 H HN 0.300 nan 8.280 nan 0.000 0.588 177 S N -0.610 115.057 115.700 -0.055 0.000 2.515 177 S HA 0.075 4.545 4.470 -0.000 0.000 0.231 177 S C 1.916 176.493 174.600 -0.039 0.000 0.987 177 S CA 0.805 58.953 58.200 -0.086 0.000 0.936 177 S CB 0.081 63.345 63.200 0.107 0.000 0.766 177 S HN 0.579 nan 8.310 nan 0.000 0.528 178 G N -0.134 108.639 108.800 -0.044 0.000 2.259 178 G HA2 0.269 4.229 3.960 -0.000 0.000 0.217 178 G HA3 0.269 4.229 3.960 -0.000 0.000 0.217 178 G C 0.846 175.739 174.900 -0.011 0.000 1.001 178 G CA -0.082 45.005 45.100 -0.022 0.000 0.627 178 G HN 1.976 nan 8.290 nan 0.000 0.501 179 G N -0.996 107.798 108.800 -0.009 0.000 2.576 179 G HA2 0.381 4.341 3.960 -0.000 0.000 0.686 179 G HA3 0.381 4.341 3.960 -0.000 0.000 0.686 179 G C -0.570 174.346 174.900 0.028 0.000 1.242 179 G CA -0.269 44.842 45.100 0.018 0.000 0.819 179 G HN 1.139 nan 8.290 nan 0.000 0.655 180 L N 0.542 121.798 121.223 0.054 0.000 2.332 180 L HA 0.818 5.158 4.340 -0.000 0.000 0.269 180 L C 0.624 177.419 176.870 -0.125 0.000 1.016 180 L CA -1.038 53.790 54.840 -0.020 0.000 0.809 180 L CB 1.842 43.879 42.059 -0.037 0.000 1.280 180 L HN 0.883 nan 8.230 nan 0.000 0.447 181 E N 1.379 121.407 120.200 -0.286 0.000 2.288 181 E HA 0.476 4.826 4.350 -0.000 0.000 0.268 181 E C -1.538 174.675 176.600 -0.645 0.000 0.885 181 E CA -0.957 55.087 56.400 -0.593 0.000 0.767 181 E CB 2.805 32.313 29.700 -0.320 0.000 1.220 181 E HN 0.280 nan 8.360 nan 0.000 0.427 182 L N 2.637 123.281 121.223 -0.965 0.000 2.276 182 L HA 0.242 4.581 4.340 -0.000 0.000 0.286 182 L C -1.006 175.702 176.870 -0.270 0.000 1.061 182 L CA -0.549 53.941 54.840 -0.583 0.000 0.807 182 L CB 1.479 43.136 42.059 -0.670 0.000 1.177 182 L HN 0.487 nan 8.230 nan 0.000 0.429 183 V N 6.011 125.864 119.914 -0.101 0.000 2.348 183 V HA 0.604 4.724 4.120 -0.000 0.000 0.270 183 V C 0.845 177.018 176.094 0.131 0.000 1.037 183 V CA -0.178 62.116 62.300 -0.011 0.000 0.872 183 V CB 0.518 32.329 31.823 -0.020 0.000 1.002 183 V HN 0.920 nan 8.190 nan 0.000 0.464 184 G N 5.616 114.489 108.800 0.121 0.000 2.557 184 G HA2 0.691 4.650 3.960 -0.000 0.000 0.302 184 G HA3 0.691 4.650 3.960 -0.000 0.000 0.302 184 G C -2.318 172.591 174.900 0.015 0.000 1.311 184 G CA -1.094 44.087 45.100 0.136 0.000 1.030 184 G HN 0.616 nan 8.290 nan 0.000 0.509 185 P HA 0.286 nan 4.420 nan 0.000 0.272 185 P C -2.538 174.627 177.300 -0.225 0.000 1.223 185 P CA -0.965 62.072 63.100 -0.106 0.000 0.784 185 P CB 0.521 32.140 31.700 -0.134 0.000 0.923 186 P HA 0.147 nan 4.420 nan 0.000 0.274 186 P C 0.304 177.356 177.300 -0.413 0.000 1.231 186 P CA 0.051 62.729 63.100 -0.703 0.000 0.790 186 P CB 0.458 31.411 31.700 -1.245 0.000 0.951 187 G N 1.926 110.568 108.800 -0.264 0.000 2.483 187 G HA2 0.356 4.316 3.960 -0.000 0.000 0.248 187 G HA3 0.356 4.316 3.960 -0.000 0.000 0.248 187 G C -0.642 174.142 174.900 -0.194 0.000 1.248 187 G CA -0.483 44.517 45.100 -0.166 0.000 0.838 187 G HN 0.419 nan 8.290 nan 0.000 0.566 188 K N 0.604 120.913 120.400 -0.153 0.000 2.541 188 K HA 0.537 4.857 4.320 -0.000 0.000 0.250 188 K C -1.313 175.290 176.600 0.004 0.000 0.950 188 K CA -0.572 55.646 56.287 -0.115 0.000 0.805 188 K CB 2.739 35.087 32.500 -0.253 0.000 1.166 188 K HN 0.295 nan 8.250 nan 0.000 0.430 189 V N 2.111 122.078 119.914 0.088 0.000 2.971 189 V HA 0.367 4.487 4.120 -0.000 0.000 0.309 189 V C -0.686 175.492 176.094 0.139 0.000 1.130 189 V CA -1.048 61.310 62.300 0.098 0.000 0.964 189 V CB 2.337 34.221 31.823 0.103 0.000 1.029 189 V HN 0.431 nan 8.190 nan 0.000 0.427 190 V N 4.992 124.975 119.914 0.115 0.000 2.394 190 V HA 0.548 4.668 4.120 -0.000 0.000 0.282 190 V C -0.069 176.090 176.094 0.108 0.000 1.031 190 V CA -0.322 62.050 62.300 0.119 0.000 0.881 190 V CB 1.414 33.291 31.823 0.091 0.000 0.982 190 V HN 0.759 nan 8.190 nan 0.000 0.451 191 I N 1.907 122.550 120.570 0.121 0.000 2.648 191 I HA 0.650 4.820 4.170 -0.000 0.000 0.304 191 I C 0.104 176.264 176.117 0.071 0.000 1.009 191 I CA -0.928 60.430 61.300 0.097 0.000 1.114 191 I CB 1.762 39.829 38.000 0.111 0.000 1.293 191 I HN 0.246 nan 8.210 nan 0.000 0.449 192 K N 4.018 124.446 120.400 0.047 0.000 3.001 192 K HA 0.591 4.911 4.320 -0.000 0.000 0.257 192 K C -0.547 176.064 176.600 0.017 0.000 1.290 192 K CA -0.099 56.206 56.287 0.030 0.000 1.252 192 K CB 0.191 32.704 32.500 0.021 0.000 1.656 192 K HN 0.775 nan 8.250 nan 0.000 0.351 193 A N 0.848 123.681 122.820 0.021 0.000 2.515 193 A HA 0.391 4.711 4.320 -0.000 0.000 0.296 193 A C -0.302 177.286 177.584 0.007 0.000 1.094 193 A CA -0.814 51.214 52.037 -0.016 0.000 0.718 193 A CB 1.198 20.166 19.000 -0.053 0.000 1.307 193 A HN 0.406 nan 8.150 nan 0.000 0.408 194 N N 1.319 119.989 118.700 -0.049 0.000 2.482 194 N HA 0.009 4.748 4.740 -0.000 0.000 0.260 194 N C 1.229 176.716 175.510 -0.038 0.000 1.236 194 N CA -0.003 53.042 53.050 -0.007 0.000 0.938 194 N CB 0.464 38.904 38.487 -0.078 0.000 1.128 194 N HN 0.876 nan 8.380 nan 0.000 0.448 195 W N 3.996 125.361 121.300 0.108 0.000 2.392 195 W HA -0.055 4.605 4.660 -0.000 0.000 0.279 195 W C 0.689 177.186 176.519 -0.037 0.000 1.225 195 W CA 0.307 57.709 57.345 0.094 0.000 1.233 195 W CB -0.417 29.194 29.460 0.252 0.000 1.122 195 W HN 0.503 nan 8.180 nan 0.000 0.561 196 K N 0.798 120.708 120.400 -0.816 0.000 2.296 196 K HA 0.045 4.365 4.320 -0.000 0.000 0.200 196 K C 2.554 178.833 176.600 -0.534 0.000 1.048 196 K CA 1.050 56.872 56.287 -0.775 0.000 0.966 196 K CB -0.210 31.863 32.500 -0.712 0.000 0.754 196 K HN 0.112 nan 8.250 nan 0.000 0.466 197 A N 2.536 125.009 122.820 -0.579 0.000 1.873 197 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 197 A C -0.491 176.791 177.584 -0.503 0.000 1.186 197 A CA 1.085 52.799 52.037 -0.538 0.000 0.616 197 A CB -1.219 17.483 19.000 -0.495 0.000 0.823 197 A HN 0.154 nan 8.150 nan 0.000 0.442 198 P HA -0.001 nan 4.420 nan 0.000 0.220 198 P C 1.541 178.267 177.300 -0.956 0.000 1.152 198 P CA 1.670 64.167 63.100 -1.005 0.000 0.812 198 P CB -0.091 30.389 31.700 -2.032 0.000 0.792 199 A N 1.624 123.914 122.820 -0.884 0.000 1.873 199 A HA -0.206 4.114 4.320 -0.000 0.000 0.215 199 A C 2.327 179.540 177.584 -0.619 0.000 1.186 199 A CA 1.910 53.642 52.037 -0.508 0.000 0.616 199 A CB -1.336 17.552 19.000 -0.187 0.000 0.823 199 A HN 0.378 nan 8.150 nan 0.000 0.442 200 E N -0.209 119.519 120.200 -0.788 0.000 2.106 200 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 200 E C 1.884 178.084 176.600 -0.667 0.000 0.984 200 E CA 1.201 57.058 56.400 -0.905 0.000 0.806 200 E CB -0.554 28.770 29.700 -0.626 0.000 0.750 200 E HN 0.655 nan 8.360 nan 0.000 0.458 201 N N 0.029 118.503 118.700 -0.377 0.000 2.120 201 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 201 N C 1.520 176.986 175.510 -0.074 0.000 1.024 201 N CA 1.181 54.103 53.050 -0.213 0.000 0.852 201 N CB -0.164 38.224 38.487 -0.166 0.000 1.003 201 N HN 0.176 nan 8.380 nan 0.000 0.424 202 F N 0.562 120.402 119.950 -0.184 0.000 2.367 202 F HA 0.050 4.577 4.527 -0.000 0.000 0.298 202 F C 2.284 178.025 175.800 -0.098 0.000 1.094 202 F CA 0.173 58.148 58.000 -0.040 0.000 1.409 202 F CB -0.483 38.575 39.000 0.095 0.000 1.064 202 F HN -0.141 nan 8.300 nan 0.000 0.528 203 V N -1.043 118.828 119.914 -0.071 0.000 2.515 203 V HA -0.020 4.100 4.120 -0.000 0.000 0.250 203 V C 1.826 177.855 176.094 -0.108 0.000 1.058 203 V CA 2.047 64.278 62.300 -0.115 0.000 1.064 203 V CB -0.210 31.455 31.823 -0.262 0.000 0.675 203 V HN 0.390 nan 8.190 nan 0.000 0.461 204 G N -1.424 107.280 108.800 -0.161 0.000 4.541 204 G HA2 0.099 4.059 3.960 -0.000 0.000 0.246 204 G HA3 0.099 4.059 3.960 -0.000 0.000 0.246 204 G C -0.363 174.637 174.900 0.167 0.000 1.034 204 G CA 0.180 45.278 45.100 -0.004 0.000 0.818 204 G HN 0.357 nan 8.290 nan 0.000 0.359 205 D N 1.613 122.084 120.400 0.118 0.000 2.518 205 D HA 0.586 5.226 4.640 -0.000 0.000 0.230 205 D C 1.288 177.795 176.300 0.345 0.000 1.138 205 D CA -0.011 54.165 54.000 0.293 0.000 0.964 205 D CB 1.047 41.967 40.800 0.200 0.000 1.011 205 D HN 0.093 nan 8.370 nan 0.000 0.517 206 A N 3.460 126.428 122.820 0.246 0.000 2.095 206 A HA -0.109 4.211 4.320 -0.000 0.000 0.212 206 A C 1.671 179.394 177.584 0.231 0.000 1.162 206 A CA 0.126 52.257 52.037 0.157 0.000 0.753 206 A CB -0.427 18.598 19.000 0.041 0.000 0.840 206 A HN 0.552 nan 8.150 nan 0.000 0.468 207 Y N 2.036 122.418 120.300 0.136 0.000 2.193 207 Y HA -0.284 4.266 4.550 -0.000 0.000 0.285 207 Y C 2.548 178.538 175.900 0.149 0.000 1.166 207 Y CA 1.894 60.061 58.100 0.111 0.000 1.181 207 Y CB -0.631 37.882 38.460 0.089 0.000 0.976 207 Y HN 0.764 nan 8.280 nan 0.000 0.520 208 H N -1.682 117.466 119.070 0.129 0.000 2.502 208 H HA 0.006 4.562 4.556 -0.000 0.000 0.283 208 H C 2.154 177.536 175.328 0.090 0.000 1.015 208 H CA 1.248 57.315 56.048 0.030 0.000 1.298 208 H CB -0.981 28.796 29.762 0.025 0.000 1.411 208 H HN 0.210 nan 8.280 nan 0.000 0.556 209 V N 1.708 121.382 119.914 -0.400 0.000 2.252 209 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 209 V C 3.043 179.098 176.094 -0.064 0.000 1.056 209 V CA 2.254 64.390 62.300 -0.274 0.000 1.022 209 V CB -1.237 30.507 31.823 -0.132 0.000 0.641 209 V HN 0.667 nan 8.190 nan 0.000 0.445 210 G N -2.237 106.575 108.800 0.020 0.000 2.443 210 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 210 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 210 G C 1.418 176.383 174.900 0.109 0.000 1.131 210 G CA 0.577 45.721 45.100 0.074 0.000 0.775 210 G HN 0.611 nan 8.290 nan 0.000 0.547 211 W N 0.493 121.728 121.300 -0.107 0.000 2.726 211 W HA 0.004 4.664 4.660 -0.000 0.000 0.285 211 W C 2.365 178.794 176.519 -0.150 0.000 1.110 211 W CA 1.098 58.376 57.345 -0.113 0.000 1.579 211 W CB -0.169 29.219 29.460 -0.120 0.000 1.118 211 W HN 0.154 nan 8.180 nan 0.000 0.556 212 T N 0.063 114.552 114.554 -0.108 0.000 2.684 212 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 212 T C 1.023 175.428 174.700 -0.491 0.000 1.036 212 T CA 1.406 63.324 62.100 -0.303 0.000 1.148 212 T CB -0.573 68.147 68.868 -0.247 0.000 0.863 212 T HN 0.107 nan 8.240 nan 0.000 0.436 213 H N 0.238 119.165 119.070 -0.239 0.000 2.537 213 H HA 0.556 5.112 4.556 -0.000 0.000 0.295 213 H C 1.959 177.038 175.328 -0.415 0.000 1.054 213 H CA 0.145 55.956 56.048 -0.395 0.000 1.156 213 H CB -0.400 29.042 29.762 -0.533 0.000 1.468 213 H HN 0.339 nan 8.280 nan 0.000 0.551 214 A N 1.125 123.783 122.820 -0.271 0.000 1.873 214 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 214 A C 2.605 180.051 177.584 -0.230 0.000 1.193 214 A CA 2.349 54.235 52.037 -0.251 0.000 0.629 214 A CB -0.591 18.190 19.000 -0.365 0.000 0.826 214 A HN 0.517 nan 8.150 nan 0.000 0.447 215 S N -0.681 114.873 115.700 -0.242 0.000 2.383 215 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 215 S C 2.022 176.514 174.600 -0.180 0.000 1.026 215 S CA 1.630 59.718 58.200 -0.187 0.000 0.981 215 S CB -0.680 62.420 63.200 -0.167 0.000 0.818 215 S HN 0.452 nan 8.310 nan 0.000 0.472 216 S N 2.097 117.638 115.700 -0.265 0.000 2.387 216 S HA 0.180 4.650 4.470 -0.000 0.000 0.226 216 S C 1.807 176.221 174.600 -0.310 0.000 1.026 216 S CA 1.008 59.019 58.200 -0.315 0.000 0.972 216 S CB -0.566 62.057 63.200 -0.961 0.000 0.814 216 S HN 0.415 nan 8.310 nan 0.000 0.477 217 L N 1.087 122.072 121.223 -0.396 0.000 1.989 217 L HA -0.125 4.215 4.340 -0.000 0.000 0.211 217 L C 2.777 179.635 176.870 -0.020 0.000 1.071 217 L CA 1.501 56.262 54.840 -0.133 0.000 0.749 217 L CB -0.408 41.594 42.059 -0.095 0.000 0.890 217 L HN 0.241 nan 8.230 nan 0.000 0.431 218 R N -0.412 120.053 120.500 -0.058 0.000 2.092 218 R HA -0.113 4.227 4.340 -0.000 0.000 0.231 218 R C 2.313 178.597 176.300 -0.027 0.000 1.119 218 R CA 1.591 57.671 56.100 -0.034 0.000 0.970 218 R CB 0.026 30.291 30.300 -0.058 0.000 0.864 218 R HN 0.287 nan 8.270 nan 0.000 0.440 219 S N -0.687 114.984 115.700 -0.047 0.000 2.395 219 S HA -0.003 4.467 4.470 -0.000 0.000 0.225 219 S C 1.783 176.375 174.600 -0.014 0.000 1.027 219 S CA 0.960 59.119 58.200 -0.067 0.000 0.965 219 S CB 0.108 63.209 63.200 -0.165 0.000 0.812 219 S HN 0.605 nan 8.310 nan 0.000 0.482 220 G N 0.279 109.133 108.800 0.090 0.000 2.551 220 G HA2 0.081 4.041 3.960 -0.000 0.000 0.216 220 G HA3 0.081 4.041 3.960 -0.000 0.000 0.216 220 G C 0.054 175.055 174.900 0.168 0.000 1.137 220 G CA -0.085 45.133 45.100 0.198 0.000 0.798 220 G HN 0.497 nan 8.290 nan 0.000 0.536 221 E N 0.355 120.632 120.200 0.128 0.000 2.320 221 E HA -0.191 4.159 4.350 -0.000 0.000 0.234 221 E C 0.473 177.139 176.600 0.109 0.000 1.183 221 E CA 0.238 56.696 56.400 0.098 0.000 0.713 221 E CB -1.893 27.847 29.700 0.068 0.000 1.226 221 E HN 0.617 nan 8.360 nan 0.000 0.382 222 S N -0.464 115.325 115.700 0.149 0.000 2.686 222 S HA 0.493 4.963 4.470 -0.000 0.000 0.270 222 S C 1.468 176.057 174.600 -0.019 0.000 1.194 222 S CA -0.275 57.984 58.200 0.099 0.000 0.990 222 S CB 0.835 64.155 63.200 0.200 0.000 1.029 222 S HN 0.375 nan 8.310 nan 0.000 0.560 223 I N -2.681 117.762 120.570 -0.212 0.000 2.700 223 I HA 0.049 4.219 4.170 -0.000 0.000 0.261 223 I C 0.629 176.531 176.117 -0.357 0.000 1.219 223 I CA 1.228 62.325 61.300 -0.337 0.000 1.463 223 I CB -0.691 37.002 38.000 -0.511 0.000 1.092 223 I HN 0.387 nan 8.210 nan 0.000 0.452 224 F N 0.847 120.851 119.950 0.090 0.000 2.641 224 F HA 0.296 4.823 4.527 -0.000 0.000 0.302 224 F C 2.283 178.137 175.800 0.090 0.000 1.098 224 F CA -0.302 57.751 58.000 0.087 0.000 1.318 224 F CB -0.712 38.344 39.000 0.095 0.000 1.035 224 F HN -0.069 nan 8.300 nan 0.000 0.551 225 S N 0.337 116.148 115.700 0.184 0.000 2.400 225 S HA -0.283 4.187 4.470 -0.000 0.000 0.234 225 S C 2.360 177.024 174.600 0.106 0.000 1.049 225 S CA 2.055 60.331 58.200 0.127 0.000 1.039 225 S CB -0.500 62.751 63.200 0.086 0.000 0.856 225 S HN 0.577 nan 8.310 nan 0.000 0.465 226 S N 1.122 116.891 115.700 0.115 0.000 2.507 226 S HA 0.103 4.573 4.470 -0.000 0.000 0.235 226 S C 1.541 176.202 174.600 0.103 0.000 0.988 226 S CA 0.440 58.698 58.200 0.096 0.000 0.944 226 S CB -0.524 62.731 63.200 0.092 0.000 0.762 226 S HN 0.498 nan 8.310 nan 0.000 0.526 227 L N 1.140 122.439 121.223 0.127 0.000 2.395 227 L HA 0.212 4.552 4.340 -0.000 0.000 0.218 227 L C 1.623 178.546 176.870 0.088 0.000 1.130 227 L CA 0.158 55.066 54.840 0.113 0.000 0.826 227 L CB -1.137 40.994 42.059 0.121 0.000 0.941 227 L HN 0.381 nan 8.230 nan 0.000 0.451 228 A N 0.613 123.468 122.820 0.058 0.000 2.587 228 A HA 0.255 4.575 4.320 -0.000 0.000 0.235 228 A C 1.524 179.128 177.584 0.033 0.000 1.044 228 A CA 0.699 52.741 52.037 0.007 0.000 0.754 228 A CB -0.403 18.580 19.000 -0.027 0.000 0.968 228 A HN 0.615 nan 8.150 nan 0.000 0.509 229 G N 2.144 110.942 108.800 -0.003 0.000 2.258 229 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.274 229 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.274 229 G C 0.433 175.549 174.900 0.360 0.000 1.021 229 G CA 0.795 45.938 45.100 0.072 0.000 0.798 229 G HN 1.669 nan 8.290 nan 0.000 0.507 230 N N -2.683 116.199 118.700 0.304 0.000 2.741 230 N HA -0.261 4.479 4.740 -0.000 0.000 0.250 230 N C 1.593 177.197 175.510 0.156 0.000 1.115 230 N CA 1.797 54.990 53.050 0.238 0.000 0.724 230 N CB -1.360 37.272 38.487 0.243 0.000 1.090 230 N HN 1.482 nan 8.380 nan 0.000 0.558 231 A N -1.100 121.799 122.820 0.132 0.000 1.969 231 A HA 0.408 4.728 4.320 -0.000 0.000 0.218 231 A C 1.088 178.721 177.584 0.081 0.000 1.169 231 A CA 1.815 53.910 52.037 0.096 0.000 0.635 231 A CB 0.163 19.210 19.000 0.079 0.000 0.810 231 A HN 0.695 nan 8.150 nan 0.000 0.445 232 A N -1.791 121.081 122.820 0.087 0.000 2.515 232 A HA 0.662 4.982 4.320 -0.000 0.000 0.296 232 A C -1.242 176.392 177.584 0.083 0.000 1.094 232 A CA -0.518 51.566 52.037 0.079 0.000 0.718 232 A CB 0.895 19.942 19.000 0.079 0.000 1.307 232 A HN 0.565 nan 8.150 nan 0.000 0.408 233 L N 1.590 122.857 121.223 0.073 0.000 2.317 233 L HA 0.688 5.028 4.340 -0.000 0.000 0.281 233 L C -2.237 174.676 176.870 0.072 0.000 1.024 233 L CA -1.764 53.117 54.840 0.069 0.000 0.810 233 L CB 1.021 43.112 42.059 0.053 0.000 1.240 233 L HN 0.497 nan 8.230 nan 0.000 0.427 234 P HA 0.180 nan 4.420 nan 0.000 0.265 234 P C -2.530 174.816 177.300 0.078 0.000 1.193 234 P CA -0.699 62.451 63.100 0.083 0.000 0.765 234 P CB -0.492 31.248 31.700 0.067 0.000 0.823 235 P HA 0.039 nan 4.420 nan 0.000 0.269 235 P C -0.092 177.258 177.300 0.084 0.000 1.217 235 P CA -0.051 63.098 63.100 0.082 0.000 0.783 235 P CB 0.449 32.203 31.700 0.090 0.000 0.898 236 E N 0.655 120.896 120.200 0.069 0.000 2.465 236 E HA 0.252 4.601 4.350 -0.000 0.000 0.260 236 E C 1.153 177.810 176.600 0.095 0.000 0.980 236 E CA 1.248 57.690 56.400 0.069 0.000 0.927 236 E CB -0.825 28.906 29.700 0.051 0.000 0.934 236 E HN 0.775 nan 8.360 nan 0.000 0.459 237 G N 2.892 111.763 108.800 0.118 0.000 2.147 237 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.244 237 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.244 237 G C 0.801 175.879 174.900 0.297 0.000 1.005 237 G CA 0.541 45.750 45.100 0.182 0.000 0.713 237 G HN 0.828 nan 8.290 nan 0.000 0.515 238 A N -1.112 121.852 122.820 0.239 0.000 2.119 238 A HA 0.610 4.930 4.320 -0.000 0.000 0.216 238 A C 1.782 179.523 177.584 0.261 0.000 1.152 238 A CA 2.020 54.221 52.037 0.273 0.000 0.708 238 A CB 0.056 19.151 19.000 0.159 0.000 0.805 238 A HN 2.239 nan 8.150 nan 0.000 0.460 239 G N -2.066 106.813 108.800 0.132 0.000 2.435 239 G HA2 0.490 4.450 3.960 -0.000 0.000 0.296 239 G HA3 0.490 4.450 3.960 -0.000 0.000 0.296 239 G C -1.304 173.498 174.900 -0.165 0.000 1.240 239 G CA 0.042 44.994 45.100 -0.247 0.000 0.872 239 G HN 0.977 nan 8.290 nan 0.000 0.480 240 L N -1.701 119.364 121.223 -0.265 0.000 2.720 240 L HA 0.854 5.194 4.340 -0.000 0.000 0.261 240 L C -1.970 174.812 176.870 -0.146 0.000 1.046 240 L CA -0.923 53.818 54.840 -0.164 0.000 0.886 240 L CB 1.901 43.836 42.059 -0.206 0.000 1.493 240 L HN 0.725 nan 8.230 nan 0.000 0.407 241 Q N 2.052 121.798 119.800 -0.091 0.000 2.394 241 Q HA 0.747 5.086 4.340 -0.000 0.000 0.273 241 Q C -1.115 174.840 176.000 -0.075 0.000 1.089 241 Q CA -0.680 55.078 55.803 -0.075 0.000 0.812 241 Q CB 2.726 31.460 28.738 -0.007 0.000 1.353 241 Q HN 0.685 nan 8.270 nan 0.000 0.438 242 M N -1.354 118.177 119.600 -0.115 0.000 2.664 242 M HA 0.856 5.336 4.480 -0.000 0.000 0.279 242 M C -0.940 175.356 176.300 -0.007 0.000 1.275 242 M CA -0.487 54.762 55.300 -0.086 0.000 0.829 242 M CB 2.186 34.607 32.600 -0.298 0.000 1.727 242 M HN 0.441 nan 8.290 nan 0.000 0.459 243 T N -0.211 114.401 114.554 0.097 0.000 2.792 243 T HA 0.901 5.250 4.350 -0.000 0.000 0.303 243 T C -1.582 173.256 174.700 0.228 0.000 1.310 243 T CA 0.113 62.300 62.100 0.145 0.000 1.007 243 T CB 1.279 70.261 68.868 0.191 0.000 1.335 243 T HN 1.479 nan 8.240 nan 0.000 0.504 244 S N 1.089 116.845 115.700 0.094 0.000 2.685 244 S HA 0.498 4.967 4.470 -0.000 0.000 0.282 244 S C 0.946 175.141 174.600 -0.675 0.000 1.159 244 S CA -0.714 57.412 58.200 -0.123 0.000 0.833 244 S CB 1.719 64.876 63.200 -0.071 0.000 1.151 244 S HN 0.912 nan 8.310 nan 0.000 0.485 245 K N -0.209 119.318 120.400 -1.455 0.000 2.044 245 K HA -0.140 4.180 4.320 -0.000 0.000 0.210 245 K C 0.738 176.729 176.600 -1.014 0.000 1.049 245 K CA 1.860 56.995 56.287 -1.921 0.000 0.927 245 K CB -0.474 30.886 32.500 -1.899 0.000 0.713 245 K HN 0.729 nan 8.250 nan 0.000 0.443 246 Y N -0.635 119.366 120.300 -0.499 0.000 2.462 246 Y HA 0.201 4.751 4.550 -0.000 0.000 0.293 246 Y C 1.400 176.888 175.900 -0.687 0.000 1.195 246 Y CA 0.430 58.241 58.100 -0.481 0.000 1.276 246 Y CB 0.776 38.845 38.460 -0.652 0.000 1.082 246 Y HN 0.453 nan 8.280 nan 0.000 0.514 247 G N -1.112 107.436 108.800 -0.421 0.000 2.259 247 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 247 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 247 G C 0.437 175.359 174.900 0.036 0.000 1.001 247 G CA 0.031 44.916 45.100 -0.359 0.000 0.627 247 G HN 0.224 nan 8.290 nan 0.000 0.501 248 S N 0.664 116.364 115.700 -0.000 0.000 2.585 248 S HA 0.619 5.089 4.470 -0.000 0.000 0.273 248 S C 0.679 175.323 174.600 0.074 0.000 1.339 248 S CA 0.666 58.926 58.200 0.101 0.000 1.028 248 S CB 1.478 64.682 63.200 0.007 0.000 0.906 248 S HN 1.721 nan 8.310 nan 0.000 0.528 249 G N 0.494 109.341 108.800 0.079 0.000 2.548 249 G HA2 0.678 4.638 3.960 -0.000 0.000 0.301 249 G HA3 0.678 4.638 3.960 -0.000 0.000 0.301 249 G C -1.378 173.516 174.900 -0.011 0.000 1.349 249 G CA -0.728 44.386 45.100 0.024 0.000 0.792 249 G HN 0.817 nan 8.290 nan 0.000 0.481 250 M N -1.103 118.459 119.600 -0.064 0.000 2.790 250 M HA 0.676 5.156 4.480 -0.000 0.000 0.272 250 M C -0.751 175.491 176.300 -0.097 0.000 1.168 250 M CA -0.738 54.520 55.300 -0.071 0.000 0.829 250 M CB 1.479 34.030 32.600 -0.082 0.000 1.675 250 M HN 1.299 nan 8.290 nan 0.000 0.505 251 G N 0.890 109.646 108.800 -0.074 0.000 2.389 251 G HA2 0.654 4.613 3.960 -0.000 0.000 0.328 251 G HA3 0.654 4.613 3.960 -0.000 0.000 0.328 251 G C -1.363 173.467 174.900 -0.118 0.000 1.133 251 G CA -0.763 44.284 45.100 -0.088 0.000 0.891 251 G HN 0.608 nan 8.290 nan 0.000 0.485 252 V N 2.442 122.241 119.914 -0.190 0.000 2.409 252 V HA 0.332 4.451 4.120 -0.000 0.000 0.291 252 V C -0.803 175.090 176.094 -0.335 0.000 1.020 252 V CA -0.790 61.340 62.300 -0.282 0.000 0.848 252 V CB 1.436 32.964 31.823 -0.491 0.000 0.990 252 V HN 0.472 nan 8.190 nan 0.000 0.430 253 L N 4.879 126.002 121.223 -0.166 0.000 2.301 253 L HA 0.477 4.817 4.340 -0.000 0.000 0.278 253 L C -0.276 176.630 176.870 0.059 0.000 1.022 253 L CA -0.624 54.175 54.840 -0.068 0.000 0.854 253 L CB 0.725 42.794 42.059 0.018 0.000 1.226 253 L HN 0.645 nan 8.230 nan 0.000 0.429 254 W N 4.198 125.592 121.300 0.158 0.000 2.409 254 W HA 0.008 4.668 4.660 -0.000 0.000 0.338 254 W C 0.967 177.589 176.519 0.172 0.000 1.273 254 W CA 0.141 57.580 57.345 0.157 0.000 1.299 254 W CB 0.320 29.857 29.460 0.128 0.000 1.192 254 W HN 0.701 nan 8.180 nan 0.000 0.565 255 D N 0.646 121.324 120.400 0.462 0.000 2.978 255 D HA -0.160 4.480 4.640 -0.000 0.000 0.205 255 D C 0.871 177.332 176.300 0.267 0.000 1.093 255 D CA 1.694 55.883 54.000 0.314 0.000 1.006 255 D CB -1.664 39.285 40.800 0.248 0.000 1.116 255 D HN 0.643 nan 8.370 nan 0.000 0.419 256 G N 0.237 109.215 108.800 0.297 0.000 3.316 256 G HA2 0.169 4.129 3.960 -0.000 0.000 0.255 256 G HA3 0.169 4.129 3.960 -0.000 0.000 0.255 256 G C 0.696 175.730 174.900 0.223 0.000 0.880 256 G CA -0.276 44.963 45.100 0.232 0.000 1.956 256 G HN 0.327 nan 8.290 nan 0.000 0.634 257 Y N 1.611 121.963 120.300 0.086 0.000 2.352 257 Y HA -0.177 4.373 4.550 -0.000 0.000 0.292 257 Y C 2.661 178.613 175.900 0.086 0.000 1.136 257 Y CA 1.871 60.011 58.100 0.067 0.000 1.227 257 Y CB 0.369 38.849 38.460 0.033 0.000 0.991 257 Y HN 0.445 nan 8.280 nan 0.000 0.545 258 S N -0.855 114.893 115.700 0.080 0.000 2.562 258 S HA 0.263 4.733 4.470 -0.000 0.000 0.221 258 S C 1.675 176.284 174.600 0.015 0.000 0.975 258 S CA 0.265 58.492 58.200 0.044 0.000 0.918 258 S CB -0.883 62.359 63.200 0.070 0.000 0.772 258 S HN 0.794 nan 8.310 nan 0.000 0.531 259 G N 1.993 110.766 108.800 -0.044 0.000 2.651 259 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.315 259 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.315 259 G C 0.876 175.622 174.900 -0.258 0.000 1.258 259 G CA 1.696 46.741 45.100 -0.092 0.000 1.002 259 G HN 1.402 nan 8.290 nan 0.000 0.551 260 V N -1.162 118.477 119.914 -0.459 0.000 3.623 260 V HA 0.302 4.422 4.120 -0.000 0.000 0.271 260 V C 1.169 176.981 176.094 -0.470 0.000 1.248 260 V CA 1.047 62.952 62.300 -0.658 0.000 1.156 260 V CB -0.718 30.305 31.823 -1.334 0.000 0.870 260 V HN 0.656 nan 8.190 nan 0.000 0.453 261 H N 1.711 120.711 119.070 -0.116 0.000 2.897 261 H HA 0.348 4.904 4.556 -0.000 0.000 0.347 261 H C 0.749 176.115 175.328 0.063 0.000 1.068 261 H CA 0.548 56.582 56.048 -0.023 0.000 1.426 261 H CB 1.020 30.763 29.762 -0.032 0.000 1.410 261 H HN 0.431 nan 8.280 nan 0.000 0.597 262 S N 1.164 117.020 115.700 0.260 0.000 2.589 262 S HA 0.142 4.612 4.470 -0.000 0.000 0.265 262 S C 1.648 176.340 174.600 0.153 0.000 1.342 262 S CA -0.186 58.151 58.200 0.228 0.000 1.005 262 S CB 0.915 64.268 63.200 0.255 0.000 0.909 262 S HN 0.773 nan 8.310 nan 0.000 0.555 263 A N 1.774 124.666 122.820 0.119 0.000 1.971 263 A HA -0.276 4.044 4.320 -0.000 0.000 0.222 263 A C 1.764 179.390 177.584 0.070 0.000 1.182 263 A CA 2.379 54.464 52.037 0.081 0.000 0.649 263 A CB -1.256 17.784 19.000 0.067 0.000 0.818 263 A HN 0.942 nan 8.150 nan 0.000 0.458 264 D N -0.036 120.409 120.400 0.074 0.000 2.158 264 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 264 D C 1.535 177.863 176.300 0.046 0.000 0.995 264 D CA 1.514 55.547 54.000 0.056 0.000 0.846 264 D CB -0.603 40.230 40.800 0.055 0.000 0.941 264 D HN 0.490 nan 8.370 nan 0.000 0.456 265 L N -0.179 121.075 121.223 0.052 0.000 2.513 265 L HA 0.094 4.434 4.340 -0.000 0.000 0.222 265 L C 2.201 179.098 176.870 0.044 0.000 1.096 265 L CA -0.061 54.792 54.840 0.022 0.000 0.857 265 L CB 0.308 42.346 42.059 -0.035 0.000 1.026 265 L HN -0.059 nan 8.230 nan 0.000 0.469 266 V N 1.325 121.279 119.914 0.066 0.000 2.231 266 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 266 V C -0.162 175.980 176.094 0.080 0.000 1.058 266 V CA 2.382 64.725 62.300 0.072 0.000 1.022 266 V CB -1.753 30.104 31.823 0.056 0.000 0.640 266 V HN 0.361 nan 8.190 nan 0.000 0.445 267 P HA -0.156 nan 4.420 nan 0.000 0.215 267 P C 1.583 178.934 177.300 0.084 0.000 1.157 267 P CA 1.585 64.725 63.100 0.067 0.000 0.868 267 P CB -0.069 31.662 31.700 0.051 0.000 0.788 268 E N -0.397 119.850 120.200 0.078 0.000 2.077 268 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 268 E C 2.211 178.908 176.600 0.162 0.000 0.989 268 E CA 0.858 57.316 56.400 0.097 0.000 0.800 268 E CB -0.671 29.064 29.700 0.058 0.000 0.746 268 E HN 0.202 nan 8.360 nan 0.000 0.452 269 L N 0.375 121.697 121.223 0.166 0.000 1.994 269 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 269 L C 2.617 179.731 176.870 0.407 0.000 1.071 269 L CA 0.838 55.868 54.840 0.317 0.000 0.745 269 L CB -0.400 41.793 42.059 0.224 0.000 0.892 269 L HN 0.245 nan 8.230 nan 0.000 0.431 270 M N -0.486 119.275 119.600 0.269 0.000 2.149 270 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 270 M C 2.503 178.855 176.300 0.087 0.000 1.064 270 M CA 1.958 57.366 55.300 0.179 0.000 1.102 270 M CB -1.312 31.362 32.600 0.124 0.000 1.369 270 M HN 0.329 nan 8.290 nan 0.000 0.408 271 A N -0.565 122.320 122.820 0.108 0.000 1.898 271 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 271 A C 2.107 179.726 177.584 0.058 0.000 1.181 271 A CA 1.089 53.167 52.037 0.069 0.000 0.620 271 A CB -0.950 18.098 19.000 0.080 0.000 0.819 271 A HN 0.421 nan 8.150 nan 0.000 0.442 272 F N 0.967 120.912 119.950 -0.009 0.000 2.146 272 F HA 0.022 4.549 4.527 -0.000 0.000 0.298 272 F C 2.295 178.014 175.800 -0.135 0.000 1.096 272 F CA 1.588 59.579 58.000 -0.016 0.000 1.275 272 F CB -0.461 38.585 39.000 0.077 0.000 1.008 272 F HN 0.213 nan 8.300 nan 0.000 0.480 273 G N -0.614 108.013 108.800 -0.288 0.000 2.403 273 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.216 273 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.216 273 G C 1.909 176.620 174.900 -0.315 0.000 1.154 273 G CA 0.556 45.176 45.100 -0.799 0.000 0.784 273 G HN 0.578 nan 8.290 nan 0.000 0.538 274 G N 1.183 109.858 108.800 -0.209 0.000 2.440 274 G HA2 0.023 3.983 3.960 -0.000 0.000 0.218 274 G HA3 0.023 3.983 3.960 -0.000 0.000 0.218 274 G C 2.023 176.859 174.900 -0.107 0.000 1.154 274 G CA 1.558 46.600 45.100 -0.097 0.000 0.767 274 G HN 0.613 nan 8.290 nan 0.000 0.552 275 A N 0.556 123.280 122.820 -0.160 0.000 1.898 275 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 275 A C 2.214 179.664 177.584 -0.224 0.000 1.181 275 A CA 2.065 53.993 52.037 -0.182 0.000 0.620 275 A CB -0.386 18.484 19.000 -0.218 0.000 0.819 275 A HN 0.393 nan 8.150 nan 0.000 0.442 276 K N -0.517 119.697 120.400 -0.310 0.000 2.148 276 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 276 K C 2.277 178.716 176.600 -0.267 0.000 1.050 276 K CA 1.381 57.467 56.287 -0.336 0.000 0.942 276 K CB -0.165 32.072 32.500 -0.439 0.000 0.724 276 K HN 0.639 nan 8.250 nan 0.000 0.446 277 Q N 0.901 120.641 119.800 -0.099 0.000 2.096 277 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 277 Q C 1.499 177.461 176.000 -0.064 0.000 0.982 277 Q CA 1.924 57.722 55.803 -0.010 0.000 0.850 277 Q CB 0.038 28.833 28.738 0.095 0.000 0.901 277 Q HN 0.411 nan 8.270 nan 0.000 0.422 278 E N -0.071 120.083 120.200 -0.075 0.000 2.085 278 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 278 E C 2.135 178.682 176.600 -0.089 0.000 0.994 278 E CA 1.336 57.693 56.400 -0.071 0.000 0.801 278 E CB -0.029 29.630 29.700 -0.069 0.000 0.743 278 E HN 0.373 nan 8.360 nan 0.000 0.453 279 R N 0.383 120.810 120.500 -0.122 0.000 2.115 279 R HA -0.030 4.310 4.340 -0.000 0.000 0.226 279 R C 2.369 178.592 176.300 -0.128 0.000 1.100 279 R CA 0.755 56.782 56.100 -0.122 0.000 0.980 279 R CB -0.288 29.930 30.300 -0.137 0.000 0.875 279 R HN 0.186 nan 8.270 nan 0.000 0.445 280 L N 1.195 122.322 121.223 -0.160 0.000 2.291 280 L HA -0.086 4.254 4.340 -0.000 0.000 0.214 280 L C 1.683 178.482 176.870 -0.119 0.000 1.120 280 L CA 0.483 55.225 54.840 -0.163 0.000 0.799 280 L CB -0.448 41.478 42.059 -0.223 0.000 0.925 280 L HN 0.168 nan 8.230 nan 0.000 0.446 281 N N 0.635 119.284 118.700 -0.085 0.000 2.094 281 N HA -0.230 4.510 4.740 -0.000 0.000 0.191 281 N C 1.781 177.250 175.510 -0.068 0.000 1.023 281 N CA 1.422 54.434 53.050 -0.063 0.000 0.857 281 N CB -0.088 38.371 38.487 -0.046 0.000 1.013 281 N HN 0.349 nan 8.380 nan 0.000 0.426 282 K N 0.541 120.898 120.400 -0.071 0.000 2.116 282 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 282 K C 1.592 178.147 176.600 -0.074 0.000 1.052 282 K CA 0.744 56.993 56.287 -0.064 0.000 0.952 282 K CB 0.250 32.715 32.500 -0.058 0.000 0.729 282 K HN 0.116 nan 8.250 nan 0.000 0.446 283 E N 0.395 120.537 120.200 -0.096 0.000 2.046 283 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 283 E C 1.824 178.334 176.600 -0.151 0.000 0.982 283 E CA 1.218 57.551 56.400 -0.111 0.000 0.800 283 E CB 0.123 29.752 29.700 -0.119 0.000 0.756 283 E HN 0.516 nan 8.360 nan 0.000 0.449 284 I N -3.893 116.564 120.570 -0.189 0.000 4.225 284 I HA 0.485 4.655 4.170 -0.000 0.000 0.327 284 I C 0.587 176.620 176.117 -0.139 0.000 1.422 284 I CA -0.020 61.140 61.300 -0.233 0.000 1.150 284 I CB 0.805 38.533 38.000 -0.453 0.000 1.192 284 I HN 0.005 nan 8.210 nan 0.000 0.440 285 G N 1.781 110.524 108.800 -0.095 0.000 2.712 285 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.686 285 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.686 285 G C -0.332 174.544 174.900 -0.040 0.000 1.321 285 G CA 0.015 45.082 45.100 -0.055 0.000 0.813 285 G HN 0.205 nan 8.290 nan 0.000 0.599 286 D N -0.527 119.860 120.400 -0.022 0.000 2.116 286 D HA -0.110 4.530 4.640 -0.000 0.000 0.193 286 D C 2.745 179.058 176.300 0.022 0.000 0.998 286 D CA 1.836 55.831 54.000 -0.007 0.000 0.836 286 D CB -0.211 40.580 40.800 -0.016 0.000 0.951 286 D HN 0.420 nan 8.370 nan 0.000 0.449 287 V N 0.857 120.794 119.914 0.037 0.000 2.261 287 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 287 V C 2.434 178.612 176.094 0.141 0.000 1.047 287 V CA 1.767 64.136 62.300 0.114 0.000 1.015 287 V CB -0.379 31.516 31.823 0.120 0.000 0.642 287 V HN 0.175 nan 8.190 nan 0.000 0.446 288 R N 0.229 120.736 120.500 0.013 0.000 2.092 288 R HA -0.070 4.270 4.340 -0.000 0.000 0.231 288 R C 2.360 178.660 176.300 -0.001 0.000 1.119 288 R CA 1.383 57.409 56.100 -0.123 0.000 0.970 288 R CB -0.565 29.561 30.300 -0.290 0.000 0.864 288 R HN 0.538 nan 8.270 nan 0.000 0.440 289 A N 1.368 124.204 122.820 0.026 0.000 1.968 289 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 289 A C 2.137 179.848 177.584 0.211 0.000 1.169 289 A CA 1.260 53.346 52.037 0.082 0.000 0.638 289 A CB -0.263 18.742 19.000 0.009 0.000 0.812 289 A HN 0.166 nan 8.150 nan 0.000 0.446 290 R N -0.040 120.577 120.500 0.195 0.000 2.119 290 R HA 0.024 4.364 4.340 -0.000 0.000 0.222 290 R C 1.603 178.155 176.300 0.419 0.000 1.088 290 R CA 1.271 57.536 56.100 0.275 0.000 0.984 290 R CB -0.442 29.968 30.300 0.183 0.000 0.884 290 R HN 0.370 nan 8.270 nan 0.000 0.447 291 I N 0.903 121.726 120.570 0.423 0.000 2.226 291 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 291 I C 2.059 178.334 176.117 0.263 0.000 1.100 291 I CA 1.407 62.926 61.300 0.367 0.000 1.374 291 I CB -1.312 36.825 38.000 0.228 0.000 1.057 291 I HN 0.250 nan 8.210 nan 0.000 0.413 292 Y N 3.406 123.801 120.300 0.157 0.000 2.102 292 Y HA -0.324 4.226 4.550 -0.000 0.000 0.280 292 Y C 2.126 178.171 175.900 0.243 0.000 1.178 292 Y CA 2.337 60.534 58.100 0.163 0.000 1.146 292 Y CB -0.389 38.134 38.460 0.105 0.000 0.968 292 Y HN 0.271 nan 8.280 nan 0.000 0.504 293 R N 0.324 120.747 120.500 -0.129 0.000 2.586 293 R HA 0.391 4.731 4.340 -0.000 0.000 0.306 293 R C -0.608 175.800 176.300 0.180 0.000 1.079 293 R CA -0.016 56.011 56.100 -0.121 0.000 1.083 293 R CB -0.463 29.763 30.300 -0.124 0.000 1.306 293 R HN 0.013 nan 8.270 nan 0.000 0.567 294 S N 0.537 116.349 115.700 0.185 0.000 2.509 294 S HA 0.173 4.643 4.470 -0.000 0.000 0.297 294 S C -0.963 173.728 174.600 0.152 0.000 1.118 294 S CA -0.676 57.659 58.200 0.225 0.000 1.074 294 S CB 0.824 64.167 63.200 0.237 0.000 1.038 294 S HN 0.381 nan 8.310 nan 0.000 0.498 295 H N 3.467 122.583 119.070 0.076 0.000 2.955 295 H HA 0.215 4.771 4.556 -0.000 0.000 0.290 295 H C -0.982 174.337 175.328 -0.015 0.000 1.047 295 H CA 0.095 56.162 56.048 0.031 0.000 1.484 295 H CB 0.060 29.884 29.762 0.102 0.000 1.501 295 H HN 0.418 nan 8.280 nan 0.000 0.521 296 L N 6.476 127.561 121.223 -0.229 0.000 2.272 296 L HA 0.183 4.523 4.340 -0.000 0.000 0.289 296 L C 0.350 177.102 176.870 -0.196 0.000 1.032 296 L CA -0.911 53.850 54.840 -0.131 0.000 0.810 296 L CB 1.019 43.069 42.059 -0.016 0.000 1.205 296 L HN 0.649 nan 8.230 nan 0.000 0.422 297 N N 3.099 121.740 118.700 -0.098 0.000 2.485 297 N HA 0.241 4.981 4.740 -0.000 0.000 0.243 297 N C -1.068 174.438 175.510 -0.007 0.000 0.987 297 N CA -0.435 52.571 53.050 -0.074 0.000 0.940 297 N CB 1.789 40.230 38.487 -0.076 0.000 1.122 297 N HN 0.480 nan 8.380 nan 0.000 0.509 298 C N 1.788 121.118 119.300 0.051 0.000 2.634 298 C HA 0.688 5.148 4.460 -0.000 0.000 0.313 298 C C -0.330 174.722 174.990 0.104 0.000 1.198 298 C CA 0.025 59.074 59.018 0.053 0.000 1.605 298 C CB 1.275 29.034 27.740 0.032 0.000 2.196 298 C HN 0.766 nan 8.230 nan 0.000 0.486 299 T N 3.938 118.547 114.554 0.092 0.000 2.809 299 T HA 0.432 4.782 4.350 -0.000 0.000 0.284 299 T C -0.674 174.117 174.700 0.152 0.000 0.992 299 T CA -0.214 61.967 62.100 0.136 0.000 0.957 299 T CB 1.302 70.250 68.868 0.133 0.000 0.942 299 T HN 0.577 nan 8.240 nan 0.000 0.439 300 V N 5.040 125.035 119.914 0.135 0.000 2.368 300 V HA 0.288 4.408 4.120 -0.000 0.000 0.266 300 V C 0.277 176.553 176.094 0.304 0.000 1.045 300 V CA -0.828 61.566 62.300 0.158 0.000 0.899 300 V CB -0.207 31.670 31.823 0.090 0.000 1.006 300 V HN 0.835 nan 8.190 nan 0.000 0.470 301 F N 9.897 129.956 119.950 0.181 0.000 2.642 301 F HA 0.108 4.635 4.527 -0.000 0.000 0.371 301 F C -0.899 175.070 175.800 0.282 0.000 1.120 301 F CA -0.861 57.271 58.000 0.220 0.000 1.331 301 F CB 0.965 39.983 39.000 0.030 0.000 1.044 301 F HN 0.391 nan 8.300 nan 0.000 0.594 302 P HA -0.077 nan 4.420 nan 0.000 0.217 302 P C -0.300 177.051 177.300 0.085 0.000 1.153 302 P CA 1.182 63.839 63.100 -0.738 0.000 0.843 302 P CB 0.142 31.175 31.700 -1.110 0.000 0.794 303 N N -0.632 118.154 118.700 0.143 0.000 2.517 303 N HA 0.050 4.790 4.740 -0.000 0.000 0.285 303 N C -0.873 174.770 175.510 0.223 0.000 1.528 303 N CA -0.358 52.916 53.050 0.374 0.000 0.892 303 N CB -0.984 37.681 38.487 0.297 0.000 1.356 303 N HN 0.092 nan 8.380 nan 0.000 0.495 304 N N 0.216 118.995 118.700 0.132 0.000 2.442 304 N HA 0.306 5.045 4.740 -0.000 0.000 0.274 304 N C -1.359 174.045 175.510 -0.176 0.000 1.002 304 N CA -0.122 52.845 53.050 -0.138 0.000 0.910 304 N CB 1.199 39.694 38.487 0.014 0.000 1.244 304 N HN 0.005 nan 8.380 nan 0.000 0.492 305 S N 3.016 118.487 115.700 -0.381 0.000 2.634 305 S HA 0.729 5.199 4.470 -0.000 0.000 0.296 305 S C -0.558 173.844 174.600 -0.329 0.000 1.104 305 S CA -0.800 57.302 58.200 -0.165 0.000 0.920 305 S CB 1.772 65.013 63.200 0.069 0.000 1.111 305 S HN 0.696 nan 8.310 nan 0.000 0.493 306 M N 0.681 120.279 119.600 -0.004 0.000 2.603 306 M HA 0.563 5.043 4.480 -0.000 0.000 0.275 306 M C -2.420 173.939 176.300 0.097 0.000 1.226 306 M CA -0.829 54.489 55.300 0.030 0.000 0.870 306 M CB 1.303 33.968 32.600 0.108 0.000 1.716 306 M HN 0.443 nan 8.290 nan 0.000 0.482 307 L N 2.655 123.871 121.223 -0.011 0.000 2.353 307 L HA 0.431 4.771 4.340 -0.000 0.000 0.270 307 L C 0.360 177.080 176.870 -0.251 0.000 1.003 307 L CA -0.729 53.967 54.840 -0.240 0.000 0.862 307 L CB 1.612 43.470 42.059 -0.335 0.000 1.221 307 L HN 0.955 nan 8.230 nan 0.000 0.430 308 T N -2.676 111.741 114.554 -0.229 0.000 2.856 308 T HA 0.208 4.558 4.350 -0.000 0.000 0.306 308 T C 1.230 175.758 174.700 -0.287 0.000 1.062 308 T CA -0.028 61.974 62.100 -0.163 0.000 1.083 308 T CB 1.344 70.187 68.868 -0.042 0.000 0.984 308 T HN 0.876 nan 8.240 nan 0.000 0.542 309 C N 0.806 119.956 119.300 -0.250 0.000 5.885 309 C HA -0.267 4.193 4.460 -0.000 0.000 0.328 309 C C 2.750 177.619 174.990 -0.201 0.000 2.432 309 C CA 1.054 59.851 59.018 -0.368 0.000 2.196 309 C CB -2.348 25.228 27.740 -0.274 0.000 3.235 309 C HN 0.983 nan 8.230 nan 0.000 0.261 310 S N 0.377 116.031 115.700 -0.077 0.000 2.399 310 S HA 0.262 4.732 4.470 -0.000 0.000 0.231 310 S C 1.727 176.363 174.600 0.061 0.000 1.022 310 S CA 2.336 60.516 58.200 -0.033 0.000 0.983 310 S CB -0.394 62.719 63.200 -0.145 0.000 0.803 310 S HN 2.169 nan 8.310 nan 0.000 0.480 311 G N 0.767 109.539 108.800 -0.047 0.000 2.143 311 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.248 311 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.248 311 G C 0.057 174.975 174.900 0.030 0.000 0.991 311 G CA 0.126 45.219 45.100 -0.012 0.000 0.689 311 G HN 0.437 nan 8.290 nan 0.000 0.522 312 V N 0.367 120.272 119.914 -0.015 0.000 2.530 312 V HA 0.629 4.749 4.120 -0.000 0.000 0.282 312 V C 0.055 176.220 176.094 0.119 0.000 1.048 312 V CA -0.131 62.174 62.300 0.008 0.000 0.997 312 V CB 1.280 32.983 31.823 -0.199 0.000 0.987 312 V HN 0.340 nan 8.190 nan 0.000 0.477 313 F N 5.678 125.613 119.950 -0.024 0.000 2.536 313 F HA 0.604 5.131 4.527 -0.000 0.000 0.322 313 F C -0.132 175.604 175.800 -0.108 0.000 1.144 313 F CA -0.649 57.313 58.000 -0.063 0.000 0.924 313 F CB 1.325 40.307 39.000 -0.029 0.000 1.181 313 F HN 0.286 nan 8.300 nan 0.000 0.438 314 K N 5.072 125.076 120.400 -0.660 0.000 2.316 314 K HA 0.701 5.021 4.320 -0.000 0.000 0.251 314 K C -1.489 174.555 176.600 -0.925 0.000 0.934 314 K CA -0.872 54.930 56.287 -0.809 0.000 0.802 314 K CB 2.682 34.316 32.500 -1.442 0.000 1.171 314 K HN 0.378 nan 8.250 nan 0.000 0.426 315 V N 2.324 121.822 119.914 -0.693 0.000 2.407 315 V HA 0.311 4.431 4.120 -0.000 0.000 0.291 315 V C -1.070 174.695 176.094 -0.548 0.000 1.018 315 V CA -0.958 61.019 62.300 -0.539 0.000 0.842 315 V CB 1.084 32.783 31.823 -0.206 0.000 0.996 315 V HN 0.670 nan 8.190 nan 0.000 0.426 316 W N 4.093 125.359 121.300 -0.057 0.000 2.085 316 W HA 0.412 5.072 4.660 -0.000 0.000 0.392 316 W C 0.588 177.089 176.519 -0.030 0.000 0.862 316 W CA -0.629 56.722 57.345 0.010 0.000 1.542 316 W CB -0.026 29.504 29.460 0.117 0.000 1.672 316 W HN 0.426 nan 8.180 nan 0.000 0.309 317 N N 5.169 123.864 118.700 -0.008 0.000 2.420 317 N HA 0.127 4.867 4.740 -0.000 0.000 0.262 317 N C -2.223 173.264 175.510 -0.038 0.000 1.144 317 N CA -1.321 51.630 53.050 -0.165 0.000 0.952 317 N CB 0.826 39.096 38.487 -0.362 0.000 1.081 317 N HN 0.067 nan 8.380 nan 0.000 0.480 318 P HA 0.110 nan 4.420 nan 0.000 0.271 318 P C 0.349 177.736 177.300 0.146 0.000 1.220 318 P CA -0.194 62.942 63.100 0.060 0.000 0.768 318 P CB 1.314 32.818 31.700 -0.328 0.000 0.848 319 I N 1.964 122.635 120.570 0.169 0.000 3.366 319 I HA 0.132 4.302 4.170 -0.000 0.000 0.267 319 I C 0.877 176.880 176.117 -0.189 0.000 1.149 319 I CA 1.166 62.493 61.300 0.045 0.000 1.436 319 I CB -0.579 37.430 38.000 0.015 0.000 1.379 319 I HN 0.405 nan 8.210 nan 0.000 0.460 320 D N -1.038 119.063 120.400 -0.497 0.000 2.768 320 D HA 0.365 5.005 4.640 -0.000 0.000 0.327 320 D C 0.461 176.252 176.300 -0.848 0.000 1.302 320 D CA -0.111 53.180 54.000 -1.182 0.000 0.897 320 D CB 0.819 41.276 40.800 -0.571 0.000 1.420 320 D HN -0.071 nan 8.370 nan 0.000 0.494 321 A N -0.625 121.845 122.820 -0.583 0.000 2.125 321 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 321 A C 0.974 178.572 177.584 0.023 0.000 1.156 321 A CA 1.068 53.081 52.037 -0.039 0.000 0.671 321 A CB -0.927 18.136 19.000 0.105 0.000 0.794 321 A HN 0.559 nan 8.150 nan 0.000 0.459 322 N N -0.747 117.929 118.700 -0.040 0.000 2.351 322 N HA 0.129 4.869 4.740 -0.000 0.000 0.254 322 N C -1.277 174.232 175.510 -0.001 0.000 1.241 322 N CA -0.023 53.026 53.050 -0.002 0.000 0.883 322 N CB 0.839 39.323 38.487 -0.005 0.000 1.202 322 N HN 0.177 nan 8.380 nan 0.000 0.512 323 T N 0.002 114.556 114.554 -0.000 0.000 2.971 323 T HA 0.386 4.736 4.350 -0.000 0.000 0.304 323 T C -0.631 174.124 174.700 0.092 0.000 1.038 323 T CA -0.340 61.775 62.100 0.026 0.000 1.007 323 T CB 2.444 71.305 68.868 -0.011 0.000 1.055 323 T HN -0.227 nan 8.240 nan 0.000 0.451 324 T N 2.135 116.764 114.554 0.125 0.000 2.971 324 T HA 0.373 4.723 4.350 -0.000 0.000 0.304 324 T C -1.084 173.728 174.700 0.188 0.000 1.038 324 T CA -0.721 61.492 62.100 0.188 0.000 1.007 324 T CB 2.223 71.242 68.868 0.253 0.000 1.055 324 T HN 0.670 nan 8.240 nan 0.000 0.451 325 E N 2.861 123.169 120.200 0.179 0.000 2.081 325 E HA 0.454 4.804 4.350 -0.000 0.000 0.281 325 E C -0.820 175.943 176.600 0.271 0.000 0.986 325 E CA -0.557 55.976 56.400 0.222 0.000 0.796 325 E CB 0.666 30.508 29.700 0.235 0.000 1.085 325 E HN 0.320 nan 8.360 nan 0.000 0.398 326 V N 5.673 125.775 119.914 0.313 0.000 2.432 326 V HA 0.157 4.277 4.120 -0.000 0.000 0.271 326 V C -0.577 175.728 176.094 0.351 0.000 1.046 326 V CA -0.474 61.998 62.300 0.286 0.000 0.945 326 V CB 0.078 32.087 31.823 0.311 0.000 0.992 326 V HN 0.628 nan 8.190 nan 0.000 0.471 327 W N 2.792 124.022 121.300 -0.116 0.000 2.429 327 W HA 0.611 5.271 4.660 -0.000 0.000 0.314 327 W C 0.216 176.613 176.519 -0.204 0.000 1.062 327 W CA -0.954 56.302 57.345 -0.148 0.000 1.211 327 W CB 1.379 30.794 29.460 -0.074 0.000 1.305 327 W HN 0.387 nan 8.180 nan 0.000 0.476 328 T N 4.257 118.784 114.554 -0.045 0.000 2.815 328 T HA 0.471 4.821 4.350 -0.000 0.000 0.289 328 T C -0.855 173.800 174.700 -0.075 0.000 1.000 328 T CA -0.398 61.690 62.100 -0.020 0.000 0.958 328 T CB 0.628 69.513 68.868 0.029 0.000 0.944 328 T HN 0.055 nan 8.240 nan 0.000 0.442 329 Y N 0.948 121.316 120.300 0.113 0.000 2.631 329 Y HA 0.736 5.286 4.550 -0.000 0.000 0.328 329 Y C 0.463 176.415 175.900 0.086 0.000 1.118 329 Y CA -1.324 56.838 58.100 0.104 0.000 1.206 329 Y CB 1.137 39.690 38.460 0.155 0.000 1.337 329 Y HN 0.710 nan 8.280 nan 0.000 0.515 330 A N 1.511 124.467 122.820 0.226 0.000 2.337 330 A HA 0.784 5.104 4.320 -0.000 0.000 0.329 330 A C -0.894 176.710 177.584 0.034 0.000 1.146 330 A CA -0.743 51.361 52.037 0.111 0.000 0.800 330 A CB 0.167 19.199 19.000 0.054 0.000 1.220 330 A HN 0.669 nan 8.150 nan 0.000 0.472 331 I N 0.562 121.132 120.570 -0.000 0.000 2.404 331 I HA 0.799 4.969 4.170 -0.000 0.000 0.293 331 I C -0.485 175.576 176.117 -0.095 0.000 0.992 331 I CA -1.036 60.211 61.300 -0.088 0.000 1.149 331 I CB 1.590 39.538 38.000 -0.086 0.000 1.315 331 I HN 0.478 nan 8.210 nan 0.000 0.446 332 V N 1.213 121.052 119.914 -0.124 0.000 2.962 332 V HA 0.556 4.676 4.120 -0.000 0.000 0.313 332 V C -0.430 175.610 176.094 -0.090 0.000 1.099 332 V CA -0.778 61.455 62.300 -0.111 0.000 0.971 332 V CB 1.832 33.583 31.823 -0.120 0.000 1.028 332 V HN 0.857 nan 8.190 nan 0.000 0.430 333 E N 2.141 122.317 120.200 -0.040 0.000 2.290 333 E HA 0.235 4.585 4.350 -0.000 0.000 0.277 333 E C 0.522 177.128 176.600 0.010 0.000 1.035 333 E CA -0.265 56.159 56.400 0.039 0.000 0.873 333 E CB 1.319 31.140 29.700 0.202 0.000 1.029 333 E HN 0.662 nan 8.360 nan 0.000 0.419 334 K N 2.123 122.529 120.400 0.011 0.000 2.160 334 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 334 K C 0.811 177.429 176.600 0.029 0.000 1.047 334 K CA 1.541 57.828 56.287 -0.001 0.000 0.930 334 K CB -0.053 32.448 32.500 0.003 0.000 0.720 334 K HN 0.505 nan 8.250 nan 0.000 0.450 335 D N -0.185 120.271 120.400 0.094 0.000 2.325 335 D HA 0.015 4.654 4.640 -0.000 0.000 0.225 335 D C 0.437 176.851 176.300 0.189 0.000 1.096 335 D CA 0.005 54.084 54.000 0.132 0.000 0.844 335 D CB -0.154 40.735 40.800 0.148 0.000 0.925 335 D HN 0.039 nan 8.370 nan 0.000 0.513 336 M N 0.700 120.322 119.600 0.037 0.000 2.240 336 M HA 0.262 4.742 4.480 -0.000 0.000 0.333 336 M C -2.137 174.111 176.300 -0.086 0.000 1.110 336 M CA -1.614 53.554 55.300 -0.220 0.000 1.173 336 M CB 0.243 32.545 32.600 -0.495 0.000 1.458 336 M HN -0.246 nan 8.290 nan 0.000 0.458 337 P HA -0.018 nan 4.420 nan 0.000 0.265 337 P C 0.112 177.371 177.300 -0.067 0.000 1.193 337 P CA 0.109 63.187 63.100 -0.036 0.000 0.765 337 P CB 0.361 32.053 31.700 -0.013 0.000 0.823 338 E N 2.134 122.307 120.200 -0.044 0.000 2.130 338 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 338 E C 1.313 177.881 176.600 -0.053 0.000 0.998 338 E CA 1.651 58.022 56.400 -0.048 0.000 0.806 338 E CB -0.471 29.210 29.700 -0.032 0.000 0.738 338 E HN 0.600 nan 8.360 nan 0.000 0.459 339 D N -0.055 120.318 120.400 -0.045 0.000 2.178 339 D HA -0.130 4.510 4.640 -0.000 0.000 0.202 339 D C 1.898 178.161 176.300 -0.062 0.000 0.974 339 D CA 0.397 54.371 54.000 -0.043 0.000 0.841 339 D CB 0.021 40.804 40.800 -0.028 0.000 0.953 339 D HN 0.066 nan 8.370 nan 0.000 0.478 340 L N 0.524 121.696 121.223 -0.084 0.000 2.156 340 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 340 L C 1.839 178.623 176.870 -0.143 0.000 1.095 340 L CA 1.555 56.323 54.840 -0.120 0.000 0.770 340 L CB -0.356 41.608 42.059 -0.159 0.000 0.914 340 L HN -0.121 nan 8.230 nan 0.000 0.439 341 K N -0.807 119.512 120.400 -0.135 0.000 2.026 341 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 341 K C 2.144 178.686 176.600 -0.097 0.000 1.048 341 K CA 1.339 57.551 56.287 -0.125 0.000 0.929 341 K CB -0.160 32.277 32.500 -0.105 0.000 0.713 341 K HN 0.231 nan 8.250 nan 0.000 0.439 342 R N 0.863 121.318 120.500 -0.075 0.000 2.073 342 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 342 R C 2.282 178.549 176.300 -0.055 0.000 1.134 342 R CA 1.377 57.445 56.100 -0.055 0.000 0.952 342 R CB -0.596 29.680 30.300 -0.040 0.000 0.850 342 R HN 0.212 nan 8.270 nan 0.000 0.433 343 R N 0.572 121.032 120.500 -0.066 0.000 2.096 343 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 343 R C 2.305 178.542 176.300 -0.106 0.000 1.127 343 R CA 0.923 56.982 56.100 -0.067 0.000 0.968 343 R CB -0.461 29.800 30.300 -0.065 0.000 0.861 343 R HN 0.050 nan 8.270 nan 0.000 0.440 344 L N 0.462 121.591 121.223 -0.157 0.000 2.046 344 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 344 L C 2.131 178.930 176.870 -0.118 0.000 1.077 344 L CA 1.977 56.673 54.840 -0.240 0.000 0.747 344 L CB -0.732 41.180 42.059 -0.246 0.000 0.896 344 L HN 0.148 nan 8.230 nan 0.000 0.432 345 A N -0.862 121.918 122.820 -0.067 0.000 1.877 345 A HA -0.225 4.094 4.320 -0.000 0.000 0.216 345 A C 2.034 179.626 177.584 0.014 0.000 1.186 345 A CA 1.892 53.920 52.037 -0.016 0.000 0.620 345 A CB -0.888 18.099 19.000 -0.022 0.000 0.822 345 A HN 0.497 nan 8.150 nan 0.000 0.443 346 D N -0.739 119.663 120.400 0.003 0.000 2.117 346 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 346 D C 2.239 178.579 176.300 0.067 0.000 0.987 346 D CA 1.549 55.566 54.000 0.030 0.000 0.829 346 D CB -0.284 40.529 40.800 0.020 0.000 0.961 346 D HN 0.381 nan 8.370 nan 0.000 0.460 347 S N -0.591 115.146 115.700 0.061 0.000 2.402 347 S HA -0.090 4.380 4.470 -0.000 0.000 0.229 347 S C 2.058 176.804 174.600 0.244 0.000 1.021 347 S CA 0.549 58.841 58.200 0.153 0.000 0.974 347 S CB -0.144 63.106 63.200 0.083 0.000 0.800 347 S HN 0.028 nan 8.310 nan 0.000 0.484 348 V N 2.059 122.110 119.914 0.229 0.000 2.343 348 V HA -0.144 3.976 4.120 -0.000 0.000 0.247 348 V C 2.737 178.926 176.094 0.158 0.000 1.051 348 V CA 1.724 64.147 62.300 0.204 0.000 1.036 348 V CB -0.577 31.335 31.823 0.148 0.000 0.654 348 V HN 0.502 nan 8.190 nan 0.000 0.451 349 Q N -0.343 119.528 119.800 0.119 0.000 2.172 349 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 349 Q C 2.325 178.385 176.000 0.100 0.000 0.964 349 Q CA 1.296 57.158 55.803 0.099 0.000 0.855 349 Q CB -0.449 28.329 28.738 0.065 0.000 0.918 349 Q HN 0.603 nan 8.270 nan 0.000 0.444 350 R N 0.736 121.305 120.500 0.114 0.000 2.096 350 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 350 R C 2.107 178.436 176.300 0.048 0.000 1.127 350 R CA 1.929 58.121 56.100 0.154 0.000 0.968 350 R CB 0.047 30.479 30.300 0.220 0.000 0.861 350 R HN 0.402 nan 8.270 nan 0.000 0.440 351 T N -3.201 111.301 114.554 -0.086 0.000 2.983 351 T HA 0.059 4.409 4.350 -0.000 0.000 0.250 351 T C 1.270 175.712 174.700 -0.431 0.000 1.037 351 T CA 0.416 62.252 62.100 -0.440 0.000 1.142 351 T CB -0.006 68.544 68.868 -0.529 0.000 0.876 351 T HN 0.166 nan 8.240 nan 0.000 0.455 352 F N 1.555 121.451 119.950 -0.090 0.000 2.729 352 F HA 0.570 5.097 4.527 -0.000 0.000 0.315 352 F C 1.624 177.468 175.800 0.074 0.000 1.102 352 F CA -1.160 56.859 58.000 0.031 0.000 1.204 352 F CB 0.479 39.509 39.000 0.050 0.000 1.052 352 F HN 0.351 nan 8.300 nan 0.000 0.551 353 G N 0.690 109.582 108.800 0.154 0.000 2.494 353 G HA2 0.189 4.149 3.960 -0.000 0.000 0.270 353 G HA3 0.189 4.149 3.960 -0.000 0.000 0.270 353 G C -1.544 173.417 174.900 0.102 0.000 1.423 353 G CA -0.700 44.471 45.100 0.119 0.000 1.055 353 G HN -0.102 nan 8.290 nan 0.000 0.536 354 P HA -0.013 nan 4.420 nan 0.000 0.218 354 P C 0.931 178.276 177.300 0.073 0.000 1.148 354 P CA 2.049 65.190 63.100 0.069 0.000 0.822 354 P CB 0.218 31.942 31.700 0.039 0.000 0.784 355 A N -0.888 121.978 122.820 0.077 0.000 2.637 355 A HA 0.494 4.814 4.320 -0.000 0.000 0.293 355 A C 0.985 178.641 177.584 0.119 0.000 1.216 355 A CA -0.218 51.873 52.037 0.091 0.000 0.956 355 A CB -0.730 18.320 19.000 0.085 0.000 1.174 355 A HN 0.160 nan 8.150 nan 0.000 0.525 356 G N -0.000 108.852 108.800 0.086 0.000 2.313 356 G HA2 0.271 4.231 3.960 -0.000 0.000 0.250 356 G HA3 0.271 4.231 3.960 -0.000 0.000 0.250 356 G C 0.577 175.504 174.900 0.045 0.000 1.281 356 G CA 0.096 45.210 45.100 0.023 0.000 0.917 356 G HN 0.708 nan 8.290 nan 0.000 0.501 357 F N 0.264 120.253 119.950 0.065 0.000 2.456 357 F HA 0.162 4.689 4.527 -0.000 0.000 0.298 357 F C 1.568 177.389 175.800 0.035 0.000 1.104 357 F CA -0.339 57.690 58.000 0.047 0.000 1.435 357 F CB -0.180 38.844 39.000 0.040 0.000 1.078 357 F HN 0.458 nan 8.300 nan 0.000 0.546 358 W N 1.450 122.356 121.300 -0.657 0.000 2.480 358 W HA 0.091 4.751 4.660 -0.000 0.000 0.299 358 W C 2.582 178.873 176.519 -0.381 0.000 1.187 358 W CA 1.204 58.180 57.345 -0.615 0.000 1.347 358 W CB -1.039 27.668 29.460 -1.255 0.000 1.121 358 W HN 0.108 nan 8.180 nan 0.000 0.533 359 E N 0.325 120.329 120.200 -0.327 0.000 2.118 359 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 359 E C 2.047 178.723 176.600 0.127 0.000 0.992 359 E CA 2.194 58.592 56.400 -0.003 0.000 0.804 359 E CB -0.360 29.389 29.700 0.081 0.000 0.741 359 E HN -0.014 nan 8.360 nan 0.000 0.458 360 S N 0.645 116.397 115.700 0.085 0.000 2.419 360 S HA -0.135 4.335 4.470 -0.000 0.000 0.233 360 S C 1.143 175.791 174.600 0.080 0.000 1.016 360 S CA 1.097 59.352 58.200 0.091 0.000 0.974 360 S CB -0.292 62.960 63.200 0.087 0.000 0.786 360 S HN 0.386 nan 8.310 nan 0.000 0.492 361 D N 1.489 121.945 120.400 0.093 0.000 2.219 361 D HA -0.062 4.578 4.640 -0.000 0.000 0.205 361 D C 1.239 177.541 176.300 0.003 0.000 0.970 361 D CA 0.821 54.829 54.000 0.012 0.000 0.851 361 D CB -0.256 40.512 40.800 -0.053 0.000 0.943 361 D HN 0.322 nan 8.370 nan 0.000 0.488 362 D N 0.174 120.636 120.400 0.104 0.000 2.323 362 D HA 0.005 4.645 4.640 -0.000 0.000 0.209 362 D C 1.547 177.883 176.300 0.059 0.000 0.973 362 D CA 0.064 54.123 54.000 0.098 0.000 0.874 362 D CB -0.083 40.857 40.800 0.233 0.000 0.930 362 D HN 0.305 nan 8.370 nan 0.000 0.521 363 N N 1.036 119.776 118.700 0.067 0.000 2.021 363 N HA -0.168 4.572 4.740 -0.000 0.000 0.198 363 N C 1.170 176.692 175.510 0.021 0.000 1.041 363 N CA 1.166 54.245 53.050 0.050 0.000 0.862 363 N CB 0.069 38.588 38.487 0.053 0.000 1.048 363 N HN 0.131 nan 8.380 nan 0.000 0.427 364 D N 0.552 120.960 120.400 0.012 0.000 2.144 364 D HA -0.101 4.538 4.640 -0.000 0.000 0.199 364 D C 1.511 177.809 176.300 -0.003 0.000 0.984 364 D CA 0.824 54.827 54.000 0.005 0.000 0.834 364 D CB -0.459 40.341 40.800 0.001 0.000 0.955 364 D HN 0.271 nan 8.370 nan 0.000 0.465 365 N N 0.612 119.305 118.700 -0.011 0.000 2.043 365 N HA -0.116 4.624 4.740 -0.000 0.000 0.193 365 N C 1.916 177.399 175.510 -0.044 0.000 1.037 365 N CA 0.952 53.987 53.050 -0.025 0.000 0.851 365 N CB -0.298 38.166 38.487 -0.038 0.000 1.027 365 N HN 0.221 nan 8.380 nan 0.000 0.422 366 M N 1.127 120.692 119.600 -0.057 0.000 2.099 366 M HA -0.049 4.431 4.480 -0.000 0.000 0.262 366 M C 1.861 178.116 176.300 -0.075 0.000 1.067 366 M CA 1.326 56.566 55.300 -0.101 0.000 1.124 366 M CB -1.105 31.434 32.600 -0.101 0.000 1.353 366 M HN 0.211 nan 8.290 nan 0.000 0.410 367 E N 0.144 120.325 120.200 -0.031 0.000 2.072 367 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 367 E C 2.067 178.667 176.600 -0.000 0.000 0.985 367 E CA 1.894 58.287 56.400 -0.013 0.000 0.801 367 E CB -0.169 29.534 29.700 0.005 0.000 0.750 367 E HN 0.641 nan 8.360 nan 0.000 0.452 368 T N -0.954 113.604 114.554 0.008 0.000 2.937 368 T HA 0.117 4.467 4.350 -0.000 0.000 0.260 368 T C 2.156 176.894 174.700 0.064 0.000 1.051 368 T CA 0.712 62.828 62.100 0.028 0.000 1.141 368 T CB -0.067 68.817 68.868 0.027 0.000 0.879 368 T HN 0.120 nan 8.240 nan 0.000 0.459 369 A N 1.924 124.781 122.820 0.061 0.000 1.908 369 A HA -0.069 4.251 4.320 -0.000 0.000 0.218 369 A C 2.694 180.431 177.584 0.254 0.000 1.181 369 A CA 2.197 54.327 52.037 0.155 0.000 0.627 369 A CB -1.214 17.807 19.000 0.036 0.000 0.818 369 A HN 0.553 nan 8.150 nan 0.000 0.445 370 S N -0.404 115.334 115.700 0.063 0.000 2.345 370 S HA -0.199 4.270 4.470 -0.000 0.000 0.220 370 S C 2.102 176.743 174.600 0.068 0.000 1.031 370 S CA 1.605 59.841 58.200 0.059 0.000 0.996 370 S CB -0.373 62.803 63.200 -0.040 0.000 0.882 370 S HN 0.719 nan 8.310 nan 0.000 0.445 371 Q N 0.961 120.778 119.800 0.030 0.000 2.224 371 Q HA 0.019 4.359 4.340 -0.000 0.000 0.203 371 Q C 1.517 177.494 176.000 -0.037 0.000 0.970 371 Q CA 0.775 56.580 55.803 0.003 0.000 0.865 371 Q CB -0.191 28.550 28.738 0.005 0.000 0.922 371 Q HN 0.395 nan 8.270 nan 0.000 0.445 372 N N 0.118 118.790 118.700 -0.047 0.000 2.453 372 N HA -0.079 4.661 4.740 -0.000 0.000 0.183 372 N C 1.605 176.809 175.510 -0.510 0.000 1.041 372 N CA 1.115 54.062 53.050 -0.172 0.000 0.900 372 N CB -0.293 38.171 38.487 -0.038 0.000 0.961 372 N HN 0.315 nan 8.380 nan 0.000 0.443 373 G N 0.385 108.870 108.800 -0.524 0.000 2.559 373 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 373 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 373 G C 1.533 176.318 174.900 -0.190 0.000 1.126 373 G CA 0.358 45.178 45.100 -0.467 0.000 0.778 373 G HN 0.302 nan 8.290 nan 0.000 0.543 374 K N -0.104 120.225 120.400 -0.118 0.000 2.356 374 K HA 0.105 4.425 4.320 -0.000 0.000 0.195 374 K C 0.541 177.118 176.600 -0.038 0.000 1.037 374 K CA 0.020 56.279 56.287 -0.047 0.000 1.014 374 K CB 0.274 32.766 32.500 -0.013 0.000 0.815 374 K HN 0.156 nan 8.250 nan 0.000 0.507 375 K N 0.895 121.251 120.400 -0.072 0.000 2.368 375 K HA -0.047 4.273 4.320 -0.000 0.000 0.282 375 K C 0.358 176.958 176.600 0.000 0.000 1.035 375 K CA -0.105 56.171 56.287 -0.018 0.000 0.973 375 K CB 0.406 32.889 32.500 -0.029 0.000 0.957 375 K HN -0.003 nan 8.250 nan 0.000 0.474 376 Y N 2.837 123.114 120.300 -0.039 0.000 2.102 376 Y HA -0.337 4.213 4.550 -0.000 0.000 0.280 376 Y C 1.833 177.717 175.900 -0.026 0.000 1.178 376 Y CA 1.882 59.965 58.100 -0.027 0.000 1.146 376 Y CB 0.256 38.705 38.460 -0.018 0.000 0.968 376 Y HN 0.585 nan 8.280 nan 0.000 0.504 377 Q N -0.897 118.947 119.800 0.073 0.000 2.435 377 Q HA -0.022 4.318 4.340 -0.000 0.000 0.207 377 Q C 2.009 177.971 176.000 -0.064 0.000 0.956 377 Q CA 1.121 56.926 55.803 0.003 0.000 0.917 377 Q CB 0.165 28.952 28.738 0.082 0.000 0.997 377 Q HN 0.414 nan 8.270 nan 0.000 0.497 378 S N -0.351 115.300 115.700 -0.082 0.000 2.502 378 S HA 0.119 4.589 4.470 -0.000 0.000 0.215 378 S C 1.597 176.133 174.600 -0.108 0.000 1.009 378 S CA -0.278 57.879 58.200 -0.072 0.000 0.908 378 S CB 0.408 63.532 63.200 -0.127 0.000 0.801 378 S HN 0.308 nan 8.310 nan 0.000 0.505 379 R N 1.735 122.136 120.500 -0.164 0.000 2.113 379 R HA -0.152 4.188 4.340 -0.000 0.000 0.244 379 R C 1.366 177.616 176.300 -0.083 0.000 1.142 379 R CA 1.848 57.867 56.100 -0.134 0.000 0.953 379 R CB -0.332 29.874 30.300 -0.158 0.000 0.860 379 R HN 0.219 nan 8.270 nan 0.000 0.438 380 D N 0.253 120.585 120.400 -0.114 0.000 2.328 380 D HA 0.064 4.704 4.640 -0.000 0.000 0.221 380 D C -0.409 175.862 176.300 -0.049 0.000 1.072 380 D CA 0.042 53.993 54.000 -0.082 0.000 0.850 380 D CB 0.290 41.025 40.800 -0.109 0.000 0.922 380 D HN 0.009 nan 8.370 nan 0.000 0.516 381 S N 0.168 115.857 115.700 -0.019 0.000 2.600 381 S HA 0.161 4.631 4.470 -0.000 0.000 0.265 381 S C -0.247 174.343 174.600 -0.018 0.000 1.325 381 S CA -0.469 57.730 58.200 -0.002 0.000 1.002 381 S CB 0.813 64.040 63.200 0.045 0.000 0.921 381 S HN 0.142 nan 8.310 nan 0.000 0.554 382 D N 1.757 122.127 120.400 -0.050 0.000 2.280 382 D HA 0.326 4.966 4.640 -0.000 0.000 0.236 382 D C -0.478 175.744 176.300 -0.130 0.000 1.082 382 D CA -0.235 53.712 54.000 -0.089 0.000 0.834 382 D CB 1.056 41.806 40.800 -0.082 0.000 1.100 382 D HN 0.287 nan 8.370 nan 0.000 0.486 383 L N 2.398 123.507 121.223 -0.189 0.000 2.305 383 L HA 0.338 4.678 4.340 -0.000 0.000 0.281 383 L C 0.315 177.074 176.870 -0.185 0.000 1.085 383 L CA -0.599 54.104 54.840 -0.228 0.000 0.813 383 L CB 0.788 42.669 42.059 -0.298 0.000 1.157 383 L HN 0.154 nan 8.230 nan 0.000 0.436 384 L N 3.011 124.138 121.223 -0.161 0.000 2.307 384 L HA 0.369 4.709 4.340 -0.000 0.000 0.282 384 L C 0.352 177.113 176.870 -0.181 0.000 1.051 384 L CA -0.142 54.611 54.840 -0.145 0.000 0.804 384 L CB 1.613 43.605 42.059 -0.111 0.000 1.197 384 L HN 0.739 nan 8.230 nan 0.000 0.431 385 S N -0.577 115.025 115.700 -0.163 0.000 2.598 385 S HA 0.088 4.558 4.470 -0.000 0.000 0.209 385 S C 0.222 174.755 174.600 -0.112 0.000 1.029 385 S CA -0.760 57.318 58.200 -0.202 0.000 1.172 385 S CB -0.219 62.894 63.200 -0.146 0.000 1.427 385 S HN 0.764 nan 8.310 nan 0.000 0.418 386 N N 0.851 119.496 118.700 -0.093 0.000 2.254 386 N HA 0.085 4.825 4.740 -0.000 0.000 0.190 386 N C 0.327 175.860 175.510 0.038 0.000 1.107 386 N CA -0.376 52.655 53.050 -0.032 0.000 0.869 386 N CB -0.287 38.172 38.487 -0.047 0.000 0.983 386 N HN 0.509 nan 8.380 nan 0.000 0.487 387 L N 1.691 122.900 121.223 -0.022 0.000 2.584 387 L HA 0.295 4.635 4.340 -0.000 0.000 0.272 387 L C 1.271 178.149 176.870 0.014 0.000 1.195 387 L CA 1.457 56.276 54.840 -0.035 0.000 0.920 387 L CB -0.554 41.435 42.059 -0.116 0.000 1.173 387 L HN 0.565 nan 8.230 nan 0.000 0.489 388 G N 3.716 112.529 108.800 0.021 0.000 2.199 388 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.254 388 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.254 388 G C 0.290 175.233 174.900 0.071 0.000 0.982 388 G CA 0.142 45.260 45.100 0.030 0.000 0.632 388 G HN 0.737 nan 8.290 nan 0.000 0.529 389 F N 1.846 121.788 119.950 -0.014 0.000 2.572 389 F HA 0.412 4.939 4.527 -0.000 0.000 0.370 389 F C 1.546 177.342 175.800 -0.006 0.000 1.103 389 F CA 1.648 59.646 58.000 -0.003 0.000 1.286 389 F CB 0.809 39.806 39.000 -0.004 0.000 1.105 389 F HN 1.165 nan 8.300 nan 0.000 0.583 390 G N 4.086 112.304 108.800 -0.970 0.000 2.213 390 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.226 390 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.226 390 G C 0.634 175.345 174.900 -0.316 0.000 0.992 390 G CA 0.245 44.954 45.100 -0.652 0.000 0.632 390 G HN 0.581 nan 8.290 nan 0.000 0.511 391 E N 0.626 120.700 120.200 -0.210 0.000 2.562 391 E HA 0.132 4.482 4.350 -0.000 0.000 0.214 391 E C -0.315 176.246 176.600 -0.065 0.000 0.979 391 E CA -0.244 56.092 56.400 -0.106 0.000 1.002 391 E CB 0.702 30.366 29.700 -0.060 0.000 1.048 391 E HN 0.491 nan 8.360 nan 0.000 0.488 392 D N 1.870 122.230 120.400 -0.067 0.000 2.372 392 D HA 0.142 4.782 4.640 -0.000 0.000 0.243 392 D C 0.524 176.825 176.300 0.002 0.000 1.121 392 D CA 0.055 54.055 54.000 0.000 0.000 0.898 392 D CB 1.881 42.711 40.800 0.049 0.000 1.202 392 D HN -0.121 nan 8.370 nan 0.000 0.428 393 V N -0.346 119.591 119.914 0.038 0.000 3.113 393 V HA 0.704 4.824 4.120 -0.000 0.000 0.316 393 V C -1.172 174.983 176.094 0.102 0.000 1.125 393 V CA -0.843 61.484 62.300 0.046 0.000 1.026 393 V CB 1.967 33.805 31.823 0.026 0.000 1.080 393 V HN 0.470 nan 8.190 nan 0.000 0.444 394 Y N 0.220 120.474 120.300 -0.077 0.000 2.545 394 Y HA 0.698 5.248 4.550 -0.000 0.000 0.348 394 Y C 0.771 176.584 175.900 -0.145 0.000 1.002 394 Y CA 0.051 58.065 58.100 -0.144 0.000 1.039 394 Y CB 2.075 40.369 38.460 -0.277 0.000 1.271 394 Y HN 1.632 nan 8.280 nan 0.000 0.467 395 G N 3.042 111.241 108.800 -1.002 0.000 2.143 395 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.248 395 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.248 395 G C -0.211 174.499 174.900 -0.318 0.000 0.991 395 G CA 0.301 45.011 45.100 -0.651 0.000 0.689 395 G HN 0.890 nan 8.290 nan 0.000 0.522 396 D N -0.502 119.756 120.400 -0.236 0.000 2.400 396 D HA 0.551 5.191 4.640 -0.000 0.000 0.238 396 D C 1.692 177.895 176.300 -0.162 0.000 1.157 396 D CA 0.867 54.796 54.000 -0.118 0.000 0.889 396 D CB 0.489 41.285 40.800 -0.007 0.000 1.199 396 D HN 0.466 nan 8.370 nan 0.000 0.436 397 A N 2.248 124.994 122.820 -0.124 0.000 2.015 397 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 397 A C 1.848 179.304 177.584 -0.214 0.000 1.163 397 A CA 1.126 53.076 52.037 -0.145 0.000 0.646 397 A CB -0.111 18.831 19.000 -0.096 0.000 0.806 397 A HN 0.441 nan 8.150 nan 0.000 0.448 398 V N -2.388 117.365 119.914 -0.268 0.000 2.627 398 V HA 0.090 4.210 4.120 -0.000 0.000 0.239 398 V C 0.151 175.780 176.094 -0.775 0.000 1.077 398 V CA 0.488 62.472 62.300 -0.526 0.000 1.103 398 V CB -0.433 30.991 31.823 -0.665 0.000 0.802 398 V HN 0.495 nan 8.190 nan 0.000 0.482 399 Y N 2.499 122.662 120.300 -0.229 0.000 2.369 399 Y HA 0.539 5.089 4.550 -0.000 0.000 0.337 399 Y C -2.355 173.383 175.900 -0.269 0.000 0.961 399 Y CA -3.463 54.460 58.100 -0.294 0.000 1.186 399 Y CB 0.592 39.104 38.460 0.085 0.000 1.139 399 Y HN 0.157 nan 8.280 nan 0.000 0.494 400 P HA 0.487 nan 4.420 nan 0.000 0.279 400 P C 0.362 177.729 177.300 0.112 0.000 1.252 400 P CA 0.205 63.175 63.100 -0.218 0.000 0.811 400 P CB 1.861 33.330 31.700 -0.385 0.000 1.035 401 G N -0.047 108.806 108.800 0.088 0.000 2.549 401 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.404 401 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.404 401 G C -1.202 173.917 174.900 0.365 0.000 1.292 401 G CA -0.582 44.733 45.100 0.358 0.000 0.935 401 G HN 0.465 nan 8.290 nan 0.000 0.512 402 V N 0.480 120.656 119.914 0.437 0.000 2.408 402 V HA 0.491 4.610 4.120 -0.000 0.000 0.267 402 V C 0.634 176.846 176.094 0.196 0.000 1.047 402 V CA -0.287 62.190 62.300 0.294 0.000 0.937 402 V CB 0.915 32.899 31.823 0.268 0.000 0.999 402 V HN 0.832 nan 8.190 nan 0.000 0.472 403 V N 4.194 124.192 119.914 0.142 0.000 2.555 403 V HA 0.762 4.881 4.120 -0.000 0.000 0.302 403 V C 0.561 176.695 176.094 0.066 0.000 1.038 403 V CA -0.434 61.924 62.300 0.098 0.000 0.887 403 V CB 2.065 33.960 31.823 0.121 0.000 0.991 403 V HN 0.894 nan 8.190 nan 0.000 0.434 404 G N 2.453 111.278 108.800 0.041 0.000 2.422 404 G HA2 0.487 4.447 3.960 -0.000 0.000 0.317 404 G HA3 0.487 4.447 3.960 -0.000 0.000 0.317 404 G C -0.266 174.638 174.900 0.007 0.000 1.210 404 G CA -0.602 44.514 45.100 0.027 0.000 0.930 404 G HN 0.665 nan 8.290 nan 0.000 0.468 405 K N 1.918 122.326 120.400 0.013 0.000 2.758 405 K HA 0.310 4.630 4.320 -0.000 0.000 0.250 405 K C -0.123 176.492 176.600 0.025 0.000 1.268 405 K CA -0.108 56.189 56.287 0.017 0.000 1.228 405 K CB 0.100 32.623 32.500 0.039 0.000 1.715 405 K HN 0.623 nan 8.250 nan 0.000 0.334 406 S N -2.249 113.457 115.700 0.009 0.000 2.565 406 S HA 0.357 4.827 4.470 -0.000 0.000 0.274 406 S C 0.396 174.988 174.600 -0.013 0.000 1.144 406 S CA -0.743 57.464 58.200 0.012 0.000 0.849 406 S CB 1.424 64.625 63.200 0.001 0.000 1.103 406 S HN 0.145 nan 8.310 nan 0.000 0.455 407 A N 1.357 124.171 122.820 -0.010 0.000 1.969 407 A HA 0.340 4.660 4.320 -0.000 0.000 0.218 407 A C 0.785 178.353 177.584 -0.028 0.000 1.169 407 A CA 0.795 52.812 52.037 -0.033 0.000 0.635 407 A CB -0.577 18.415 19.000 -0.013 0.000 0.810 407 A HN 0.807 nan 8.150 nan 0.000 0.445 408 I N -0.616 119.935 120.570 -0.030 0.000 2.355 408 I HA 0.592 4.762 4.170 -0.000 0.000 0.288 408 I C 0.494 176.566 176.117 -0.076 0.000 0.999 408 I CA -0.188 61.085 61.300 -0.045 0.000 1.163 408 I CB 1.593 39.547 38.000 -0.076 0.000 1.316 408 I HN 0.276 nan 8.210 nan 0.000 0.454 409 G N 4.219 113.001 108.800 -0.031 0.000 2.490 409 G HA2 0.381 4.341 3.960 -0.000 0.000 0.308 409 G HA3 0.381 4.341 3.960 -0.000 0.000 0.308 409 G C -0.740 174.190 174.900 0.050 0.000 1.286 409 G CA -0.337 44.747 45.100 -0.026 0.000 0.825 409 G HN 0.522 nan 8.290 nan 0.000 0.479 410 E N -0.759 119.482 120.200 0.068 0.000 2.846 410 E HA 0.182 4.532 4.350 -0.000 0.000 0.211 410 E C 1.444 178.176 176.600 0.221 0.000 0.975 410 E CA 0.153 56.631 56.400 0.130 0.000 1.211 410 E CB 0.913 30.538 29.700 -0.125 0.000 1.052 410 E HN 0.358 nan 8.360 nan 0.000 0.487 411 T N 0.120 114.782 114.554 0.180 0.000 2.624 411 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 411 T C 1.914 176.748 174.700 0.224 0.000 1.041 411 T CA 1.976 64.189 62.100 0.190 0.000 1.159 411 T CB -0.149 68.799 68.868 0.133 0.000 0.863 411 T HN 0.070 nan 8.240 nan 0.000 0.434 412 S N 0.009 115.835 115.700 0.210 0.000 2.423 412 S HA -0.026 4.443 4.470 -0.000 0.000 0.231 412 S C 1.740 176.470 174.600 0.216 0.000 1.014 412 S CA 0.683 58.985 58.200 0.171 0.000 0.965 412 S CB -0.417 62.827 63.200 0.074 0.000 0.785 412 S HN 0.512 nan 8.310 nan 0.000 0.495 413 Y N 2.008 122.387 120.300 0.132 0.000 2.145 413 Y HA -0.069 4.481 4.550 -0.000 0.000 0.286 413 Y C 2.573 178.657 175.900 0.307 0.000 1.145 413 Y CA 1.085 59.302 58.100 0.196 0.000 1.148 413 Y CB -0.358 38.224 38.460 0.203 0.000 0.981 413 Y HN 0.118 nan 8.280 nan 0.000 0.507 414 R N -0.663 120.086 120.500 0.415 0.000 2.083 414 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 414 R C 2.582 179.057 176.300 0.292 0.000 1.137 414 R CA 1.339 57.625 56.100 0.311 0.000 0.951 414 R CB -1.034 29.398 30.300 0.220 0.000 0.851 414 R HN 0.447 nan 8.270 nan 0.000 0.434 415 G N 0.202 109.164 108.800 0.271 0.000 2.421 415 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.217 415 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.217 415 G C 1.228 176.240 174.900 0.187 0.000 1.143 415 G CA 0.111 45.346 45.100 0.225 0.000 0.784 415 G HN 0.258 nan 8.290 nan 0.000 0.541 416 F N 0.434 120.425 119.950 0.068 0.000 2.075 416 F HA -0.024 4.503 4.527 -0.000 0.000 0.297 416 F C 2.346 178.167 175.800 0.036 0.000 1.113 416 F CA 1.233 59.245 58.000 0.020 0.000 1.218 416 F CB -0.043 38.864 39.000 -0.154 0.000 0.984 416 F HN 0.146 nan 8.300 nan 0.000 0.472 417 Y N 0.209 120.749 120.300 0.400 0.000 2.439 417 Y HA -0.022 4.528 4.550 -0.000 0.000 0.292 417 Y C 2.616 178.644 175.900 0.213 0.000 1.130 417 Y CA 1.124 59.404 58.100 0.300 0.000 1.254 417 Y CB -0.656 37.964 38.460 0.268 0.000 1.000 417 Y HN 0.038 nan 8.280 nan 0.000 0.554 418 R N 0.348 121.000 120.500 0.253 0.000 2.066 418 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 418 R C 2.256 178.579 176.300 0.037 0.000 1.131 418 R CA 1.287 57.463 56.100 0.126 0.000 0.955 418 R CB -0.357 30.001 30.300 0.096 0.000 0.851 418 R HN 0.301 nan 8.270 nan 0.000 0.432 419 A N 0.036 122.837 122.820 -0.031 0.000 1.930 419 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 419 A C 1.998 179.603 177.584 0.035 0.000 1.175 419 A CA 1.152 53.126 52.037 -0.106 0.000 0.627 419 A CB -0.800 17.933 19.000 -0.445 0.000 0.815 419 A HN 0.597 nan 8.150 nan 0.000 0.443 420 Y N 0.496 120.793 120.300 -0.004 0.000 2.128 420 Y HA -0.284 4.265 4.550 -0.000 0.000 0.284 420 Y C 2.566 178.588 175.900 0.203 0.000 1.154 420 Y CA 2.574 60.809 58.100 0.224 0.000 1.149 420 Y CB -0.393 38.176 38.460 0.182 0.000 0.976 420 Y HN 0.404 nan 8.280 nan 0.000 0.505 421 Q N 0.702 120.617 119.800 0.192 0.000 2.084 421 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 421 Q C 2.253 178.231 176.000 -0.037 0.000 0.978 421 Q CA 2.017 57.856 55.803 0.061 0.000 0.844 421 Q CB -0.707 28.115 28.738 0.139 0.000 0.898 421 Q HN 0.535 nan 8.270 nan 0.000 0.426 422 A N -0.116 122.659 122.820 -0.076 0.000 1.933 422 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 422 A C 1.932 179.460 177.584 -0.092 0.000 1.175 422 A CA 1.633 53.556 52.037 -0.190 0.000 0.628 422 A CB -0.889 17.808 19.000 -0.506 0.000 0.814 422 A HN 0.559 nan 8.150 nan 0.000 0.444 423 H N -1.106 118.005 119.070 0.067 0.000 2.326 423 H HA -0.041 4.515 4.556 -0.000 0.000 0.301 423 H C 2.306 177.545 175.328 -0.149 0.000 1.081 423 H CA 1.703 57.718 56.048 -0.055 0.000 1.334 423 H CB -0.440 29.208 29.762 -0.190 0.000 1.385 423 H HN 0.274 nan 8.280 nan 0.000 0.504 424 V N 1.316 121.173 119.914 -0.095 0.000 2.594 424 V HA -0.163 3.957 4.120 -0.000 0.000 0.253 424 V C 2.130 178.311 176.094 0.145 0.000 1.069 424 V CA 1.969 64.224 62.300 -0.074 0.000 1.082 424 V CB -0.385 31.276 31.823 -0.271 0.000 0.680 424 V HN 0.482 nan 8.190 nan 0.000 0.469 425 S N -1.901 113.839 115.700 0.067 0.000 2.597 425 S HA 0.223 4.693 4.470 -0.000 0.000 0.224 425 S C 0.555 175.194 174.600 0.065 0.000 0.955 425 S CA -0.327 57.928 58.200 0.092 0.000 0.933 425 S CB 0.238 63.468 63.200 0.051 0.000 0.788 425 S HN 0.364 nan 8.310 nan 0.000 0.488 426 S N 0.576 116.305 115.700 0.048 0.000 2.568 426 S HA 0.529 4.999 4.470 -0.000 0.000 0.302 426 S C 0.517 175.134 174.600 0.029 0.000 1.082 426 S CA -0.780 57.443 58.200 0.038 0.000 1.009 426 S CB 1.917 65.135 63.200 0.030 0.000 1.069 426 S HN 0.270 nan 8.310 nan 0.000 0.500 427 S N 1.530 117.250 115.700 0.033 0.000 2.503 427 S HA 0.134 4.604 4.470 -0.000 0.000 0.217 427 S C 0.399 174.991 174.600 -0.013 0.000 0.999 427 S CA 0.171 58.381 58.200 0.017 0.000 0.914 427 S CB -0.230 62.992 63.200 0.036 0.000 0.782 427 S HN 0.852 nan 8.310 nan 0.000 0.520 428 N N -1.882 116.818 118.700 -0.001 0.000 3.277 428 N HA 0.212 4.952 4.740 -0.000 0.000 0.278 428 N C -0.401 175.134 175.510 0.042 0.000 1.544 428 N CA -0.912 52.141 53.050 0.005 0.000 0.869 428 N CB -0.308 38.223 38.487 0.073 0.000 1.584 428 N HN 0.005 nan 8.380 nan 0.000 0.564 429 W N -0.302 121.065 121.300 0.111 0.000 2.388 429 W HA 0.131 4.791 4.660 -0.000 0.000 0.294 429 W C 2.288 178.932 176.519 0.208 0.000 1.212 429 W CA 1.896 59.340 57.345 0.165 0.000 1.271 429 W CB -0.197 29.322 29.460 0.097 0.000 1.126 429 W HN 0.782 nan 8.180 nan 0.000 0.535 430 A N 0.422 123.462 122.820 0.365 0.000 1.883 430 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 430 A C 1.729 179.456 177.584 0.237 0.000 1.186 430 A CA 1.964 54.158 52.037 0.262 0.000 0.624 430 A CB -0.824 18.272 19.000 0.161 0.000 0.822 430 A HN 0.380 nan 8.150 nan 0.000 0.444 431 E N -1.547 118.768 120.200 0.190 0.000 2.153 431 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 431 E C 1.742 178.418 176.600 0.126 0.000 0.988 431 E CA 1.159 57.651 56.400 0.154 0.000 0.811 431 E CB -0.261 29.500 29.700 0.101 0.000 0.746 431 E HN 0.727 nan 8.360 nan 0.000 0.466 432 F N 2.358 122.310 119.950 0.003 0.000 2.134 432 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 432 F C 2.163 177.967 175.800 0.006 0.000 1.097 432 F CA 1.319 59.254 58.000 -0.108 0.000 1.264 432 F CB 0.160 39.014 39.000 -0.244 0.000 1.001 432 F HN -0.130 nan 8.300 nan 0.000 0.479 433 E N -0.403 119.983 120.200 0.311 0.000 2.051 433 E HA -0.283 4.066 4.350 -0.000 0.000 0.192 433 E C 2.278 178.912 176.600 0.057 0.000 0.991 433 E CA 1.624 58.157 56.400 0.222 0.000 0.799 433 E CB -1.024 28.867 29.700 0.318 0.000 0.748 433 E HN 0.652 nan 8.360 nan 0.000 0.449 434 H N 0.110 119.174 119.070 -0.011 0.000 2.353 434 H HA -0.017 4.539 4.556 -0.000 0.000 0.300 434 H C 1.724 176.983 175.328 -0.115 0.000 1.090 434 H CA 1.322 57.346 56.048 -0.041 0.000 1.327 434 H CB 0.240 29.995 29.762 -0.011 0.000 1.383 434 H HN 0.124 nan 8.280 nan 0.000 0.508 435 A N -0.148 122.513 122.820 -0.264 0.000 2.172 435 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 435 A C 1.933 179.260 177.584 -0.428 0.000 1.154 435 A CA 1.245 53.056 52.037 -0.376 0.000 0.701 435 A CB -0.075 18.727 19.000 -0.330 0.000 0.789 435 A HN 0.368 nan 8.150 nan 0.000 0.465 436 S N -0.552 114.878 115.700 -0.450 0.000 2.593 436 S HA 0.052 4.521 4.470 -0.000 0.000 0.236 436 S C 1.614 176.131 174.600 -0.138 0.000 0.991 436 S CA 0.376 58.329 58.200 -0.412 0.000 0.963 436 S CB 0.236 62.969 63.200 -0.778 0.000 0.865 436 S HN 0.796 nan 8.310 nan 0.000 0.488 437 S N 1.568 117.182 115.700 -0.143 0.000 2.453 437 S HA -0.086 4.384 4.470 -0.000 0.000 0.231 437 S C 1.446 175.973 174.600 -0.122 0.000 1.005 437 S CA 1.137 59.299 58.200 -0.064 0.000 0.949 437 S CB -0.701 62.469 63.200 -0.049 0.000 0.774 437 S HN 0.531 nan 8.310 nan 0.000 0.510 438 T N -1.114 113.324 114.554 -0.192 0.000 3.268 438 T HA 0.267 4.617 4.350 -0.000 0.000 0.258 438 T C 1.151 175.625 174.700 -0.376 0.000 0.966 438 T CA -0.659 61.241 62.100 -0.333 0.000 0.952 438 T CB -0.720 67.990 68.868 -0.263 0.000 1.132 438 T HN 0.677 nan 8.240 nan 0.000 0.536 439 W N 2.612 123.676 121.300 -0.395 0.000 2.358 439 W HA -0.215 4.445 4.660 -0.000 0.000 0.303 439 W C 1.278 177.627 176.519 -0.283 0.000 1.208 439 W CA 1.631 58.789 57.345 -0.311 0.000 1.274 439 W CB -1.324 27.970 29.460 -0.278 0.000 1.138 439 W HN 0.712 nan 8.180 nan 0.000 0.515 440 H N -0.526 117.671 119.070 -1.455 0.000 2.482 440 H HA 0.149 4.705 4.556 -0.000 0.000 0.286 440 H C 1.918 176.827 175.328 -0.698 0.000 1.017 440 H CA 1.801 56.968 56.048 -1.468 0.000 1.322 440 H CB -1.037 27.278 29.762 -2.411 0.000 1.426 440 H HN -0.113 nan 8.280 nan 0.000 0.546 441 T N 0.547 114.680 114.554 -0.702 0.000 2.737 441 T HA -0.184 4.166 4.350 -0.000 0.000 0.265 441 T C 1.772 176.355 174.700 -0.196 0.000 1.038 441 T CA 1.568 63.452 62.100 -0.359 0.000 1.144 441 T CB -0.149 68.480 68.868 -0.399 0.000 0.866 441 T HN 0.638 nan 8.240 nan 0.000 0.434 442 E N 0.616 120.697 120.200 -0.198 0.000 2.110 442 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 442 E C 1.954 178.581 176.600 0.044 0.000 0.988 442 E CA 0.844 57.206 56.400 -0.063 0.000 0.804 442 E CB -0.172 29.486 29.700 -0.070 0.000 0.745 442 E HN 0.447 nan 8.360 nan 0.000 0.458 443 L N 0.305 121.545 121.223 0.029 0.000 2.341 443 L HA 0.000 4.340 4.340 -0.000 0.000 0.214 443 L C 2.237 179.220 176.870 0.188 0.000 1.115 443 L CA 1.310 56.245 54.840 0.159 0.000 0.820 443 L CB 0.050 42.200 42.059 0.152 0.000 0.944 443 L HN 0.265 nan 8.230 nan 0.000 0.452 444 T N -5.321 109.260 114.554 0.046 0.000 3.092 444 T HA 0.082 4.432 4.350 -0.000 0.000 0.258 444 T C 1.509 176.161 174.700 -0.080 0.000 1.031 444 T CA -0.425 61.661 62.100 -0.024 0.000 0.925 444 T CB 0.241 69.096 68.868 -0.021 0.000 1.036 444 T HN 0.018 nan 8.240 nan 0.000 0.544 445 K N 1.315 121.716 120.400 0.002 0.000 2.067 445 K HA -0.257 4.063 4.320 -0.000 0.000 0.226 445 K C 1.964 178.526 176.600 -0.064 0.000 1.046 445 K CA 2.534 58.831 56.287 0.017 0.000 0.967 445 K CB -0.851 31.767 32.500 0.196 0.000 0.749 445 K HN 0.353 nan 8.250 nan 0.000 0.456 446 T N 0.744 115.177 114.554 -0.201 0.000 3.023 446 T HA -0.022 4.327 4.350 -0.000 0.000 0.266 446 T C 0.706 175.285 174.700 -0.202 0.000 1.093 446 T CA 0.744 62.723 62.100 -0.200 0.000 1.129 446 T CB -0.050 68.662 68.868 -0.260 0.000 0.899 446 T HN 0.398 nan 8.240 nan 0.000 0.491 447 T N 0.000 114.404 114.554 -0.250 0.000 3.816 447 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 447 T CA 0.000 62.001 62.100 -0.164 0.000 1.349 447 T CB 0.000 68.780 68.868 -0.146 0.000 0.612 447 T HN 0.000 nan 8.240 nan 0.000 0.658