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 3ppl_1_B DATA FIRST_RESID 4 DATA SEQUENCE VSLQDFDAER IGLFHEDIKR KFDELKSKNL KLDLTRGKPS SEQLDFADEL DATA SEQUENCE LALPGKGDFK AADGTDVRNY GGLDGIVDIR QIWADLLGVP VEQVLAGDAS DATA SEQUENCE SLNIXFDVIS WSYIFGNNDS VQPWSKEETV KWICPVPGYD RHFSITERFG DATA SEQUENCE FEXISVPXNE DGPDXDAVEE LVKNPQVKGX WVVPVFSNPT GFTVTEDVAK DATA SEQUENCE RLSAXETAAP DFRVVWDNAY AVHTLTDEFP EVIDIVGLGE AAGNPNRFWA DATA SEQUENCE FTSTSKITLA GAGVSFFLTS AENRKWYTGH AGIRGIGPNK VNQLAHARYF DATA SEQUENCE GDAEGVRAVX RKHAASLAPK FNKVLEILDS RLAEYGVAQW TVPAGGYFIS DATA SEQUENCE LDVVPGTASR VAELAKEAGI ALTGAGSSYP LRQDPENKNL RLAPSLPPVE DATA SEQUENCE ELEVAXDGVA TCVLLAAAEH YA 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.188 176.094 0.156 0.000 1.182 4 V CA 0.000 62.384 62.300 0.140 0.000 1.235 4 V CB 0.000 31.948 31.823 0.209 0.000 1.184 5 S N 2.517 118.237 115.700 0.033 0.000 2.585 5 S HA 0.352 4.826 4.470 0.007 0.000 0.273 5 S C 0.965 175.361 174.600 -0.340 0.000 1.339 5 S CA -0.386 57.760 58.200 -0.090 0.000 1.028 5 S CB 1.220 64.363 63.200 -0.094 0.000 0.906 5 S HN 0.743 nan 8.310 nan 0.000 0.528 6 L N 2.710 123.579 121.223 -0.590 0.000 2.081 6 L HA -0.177 4.167 4.340 0.007 0.000 0.212 6 L C 2.526 178.814 176.870 -0.971 0.000 1.080 6 L CA 1.843 55.968 54.840 -1.191 0.000 0.754 6 L CB -0.646 40.917 42.059 -0.827 0.000 0.893 6 L HN 0.841 nan 8.230 nan 0.000 0.433 7 Q N -1.056 118.236 119.800 -0.846 0.000 2.197 7 Q HA -0.238 4.106 4.340 0.007 0.000 0.207 7 Q C 0.888 176.571 176.000 -0.529 0.000 0.984 7 Q CA 1.903 57.063 55.803 -1.073 0.000 0.869 7 Q CB 0.023 28.406 28.738 -0.592 0.000 0.906 7 Q HN 0.537 nan 8.270 nan 0.000 0.426 8 D N -0.721 119.513 120.400 -0.276 0.000 2.339 8 D HA 0.033 4.677 4.640 0.007 0.000 0.217 8 D C -0.479 175.891 176.300 0.116 0.000 1.050 8 D CA 0.044 54.008 54.000 -0.060 0.000 0.856 8 D CB 0.061 40.855 40.800 -0.011 0.000 0.922 8 D HN 0.073 nan 8.370 nan 0.000 0.518 9 F N 2.553 122.414 119.950 -0.148 0.000 2.572 9 F HA 0.073 4.608 4.527 0.014 0.000 0.370 9 F C 1.377 177.142 175.800 -0.059 0.000 1.103 9 F CA -1.449 56.499 58.000 -0.086 0.000 1.286 9 F CB 0.071 39.017 39.000 -0.090 0.000 1.105 9 F HN -0.076 nan 8.300 nan 0.000 0.583 10 D N 1.496 121.967 120.400 0.117 0.000 2.384 10 D HA 0.241 4.885 4.640 0.007 0.000 0.244 10 D C 1.003 177.357 176.300 0.090 0.000 1.251 10 D CA 0.013 54.056 54.000 0.071 0.000 0.961 10 D CB 0.309 41.129 40.800 0.032 0.000 1.116 10 D HN 0.469 nan 8.370 nan 0.000 0.484 11 A N 0.142 123.004 122.820 0.071 0.000 1.917 11 A HA -0.273 4.051 4.320 0.007 0.000 0.219 11 A C 2.081 179.719 177.584 0.090 0.000 1.182 11 A CA 2.183 54.268 52.037 0.081 0.000 0.633 11 A CB -1.067 17.968 19.000 0.059 0.000 0.819 11 A HN 0.814 nan 8.150 nan 0.000 0.448 12 E N -0.736 119.503 120.200 0.064 0.000 2.047 12 E HA -0.216 4.138 4.350 0.007 0.000 0.191 12 E C 2.332 178.977 176.600 0.075 0.000 0.987 12 E CA 1.175 57.610 56.400 0.059 0.000 0.799 12 E CB -0.135 29.584 29.700 0.032 0.000 0.752 12 E HN 0.590 nan 8.360 nan 0.000 0.449 13 R N 0.156 120.688 120.500 0.053 0.000 2.075 13 R HA -0.135 4.209 4.340 0.007 0.000 0.232 13 R C 2.377 178.803 176.300 0.211 0.000 1.126 13 R CA 1.222 57.337 56.100 0.025 0.000 0.963 13 R CB -0.250 29.937 30.300 -0.188 0.000 0.858 13 R HN 0.230 nan 8.270 nan 0.000 0.435 14 I N 0.709 121.454 120.570 0.293 0.000 2.394 14 I HA -0.078 4.096 4.170 0.007 0.000 0.251 14 I C 1.978 178.304 176.117 0.348 0.000 1.136 14 I CA 1.541 63.069 61.300 0.380 0.000 1.425 14 I CB -0.507 37.650 38.000 0.262 0.000 1.079 14 I HN 0.290 nan 8.210 nan 0.000 0.425 15 G N 0.330 109.279 108.800 0.249 0.000 2.421 15 G HA2 -0.203 3.761 3.960 0.007 0.000 0.216 15 G HA3 -0.203 3.761 3.960 0.007 0.000 0.216 15 G C 1.671 176.698 174.900 0.212 0.000 1.171 15 G CA 0.932 46.168 45.100 0.227 0.000 0.775 15 G HN 0.425 nan 8.290 nan 0.000 0.543 16 L N -0.821 120.513 121.223 0.184 0.000 2.046 16 L HA -0.026 4.318 4.340 0.007 0.000 0.208 16 L C 2.585 179.568 176.870 0.189 0.000 1.077 16 L CA 1.179 56.106 54.840 0.145 0.000 0.747 16 L CB -0.525 41.600 42.059 0.111 0.000 0.896 16 L HN 0.237 nan 8.230 nan 0.000 0.432 17 F N 0.254 120.304 119.950 0.166 0.000 2.095 17 F HA -0.294 4.238 4.527 0.009 0.000 0.298 17 F C 2.688 178.598 175.800 0.183 0.000 1.104 17 F CA 2.005 60.119 58.000 0.190 0.000 1.232 17 F CB -0.389 38.786 39.000 0.292 0.000 0.987 17 F HN 0.105 nan 8.300 nan 0.000 0.475 18 H N -0.413 118.803 119.070 0.245 0.000 2.319 18 H HA -0.163 4.400 4.556 0.012 0.000 0.299 18 H C 2.076 177.407 175.328 0.005 0.000 1.092 18 H CA 1.401 57.523 56.048 0.123 0.000 1.302 18 H CB 0.080 29.931 29.762 0.148 0.000 1.373 18 H HN 0.223 nan 8.280 nan 0.000 0.497 19 E N 0.506 120.711 120.200 0.009 0.000 2.077 19 E HA -0.181 4.173 4.350 0.007 0.000 0.193 19 E C 1.922 178.478 176.600 -0.074 0.000 0.989 19 E CA 1.356 57.702 56.400 -0.090 0.000 0.800 19 E CB -0.427 29.241 29.700 -0.053 0.000 0.746 19 E HN 0.641 nan 8.360 nan 0.000 0.452 20 D N 0.194 120.539 120.400 -0.091 0.000 2.097 20 D HA -0.133 4.511 4.640 0.007 0.000 0.197 20 D C 1.934 178.138 176.300 -0.160 0.000 0.984 20 D CA 0.598 54.522 54.000 -0.127 0.000 0.826 20 D CB -0.059 40.648 40.800 -0.155 0.000 0.973 20 D HN 0.047 nan 8.370 nan 0.000 0.460 21 I N 0.414 120.826 120.570 -0.263 0.000 2.439 21 I HA -0.114 4.060 4.170 0.007 0.000 0.251 21 I C 1.911 178.024 176.117 -0.007 0.000 1.139 21 I CA 1.129 62.309 61.300 -0.201 0.000 1.438 21 I CB -0.097 37.693 38.000 -0.349 0.000 1.085 21 I HN -0.062 nan 8.210 nan 0.000 0.427 22 K N -0.139 120.276 120.400 0.024 0.000 2.032 22 K HA -0.231 4.093 4.320 0.007 0.000 0.209 22 K C 2.370 179.024 176.600 0.090 0.000 1.048 22 K CA 1.553 57.886 56.287 0.077 0.000 0.927 22 K CB -0.277 32.215 32.500 -0.014 0.000 0.712 22 K HN 0.270 nan 8.250 nan 0.000 0.441 23 R N 1.552 122.064 120.500 0.019 0.000 2.081 23 R HA -0.138 4.205 4.340 0.007 0.000 0.235 23 R C 1.925 178.233 176.300 0.015 0.000 1.131 23 R CA 1.634 57.739 56.100 0.009 0.000 0.960 23 R CB 0.051 30.341 30.300 -0.017 0.000 0.856 23 R HN 0.082 nan 8.270 nan 0.000 0.436 24 K N -0.518 119.890 120.400 0.013 0.000 2.097 24 K HA -0.173 4.151 4.320 0.007 0.000 0.206 24 K C 1.866 178.493 176.600 0.044 0.000 1.049 24 K CA 1.482 57.777 56.287 0.013 0.000 0.933 24 K CB -0.264 32.236 32.500 -0.000 0.000 0.717 24 K HN 0.143 nan 8.250 nan 0.000 0.442 25 F N 2.633 122.565 119.950 -0.030 0.000 2.146 25 F HA -0.198 4.336 4.527 0.012 0.000 0.298 25 F C 1.546 177.336 175.800 -0.016 0.000 1.096 25 F CA 1.543 59.532 58.000 -0.018 0.000 1.275 25 F CB -0.084 38.912 39.000 -0.006 0.000 1.008 25 F HN -0.010 nan 8.300 nan 0.000 0.480 26 D N 0.463 120.829 120.400 -0.057 0.000 2.123 26 D HA -0.183 4.461 4.640 0.007 0.000 0.196 26 D C 2.109 178.303 176.300 -0.176 0.000 0.992 26 D CA 1.651 55.567 54.000 -0.139 0.000 0.833 26 D CB -0.409 40.381 40.800 -0.016 0.000 0.954 26 D HN 0.493 nan 8.370 nan 0.000 0.455 27 E N 0.007 120.136 120.200 -0.119 0.000 2.110 27 E HA -0.142 4.212 4.350 0.007 0.000 0.193 27 E C 2.064 178.580 176.600 -0.139 0.000 0.988 27 E CA 0.252 56.591 56.400 -0.101 0.000 0.804 27 E CB -0.075 29.589 29.700 -0.060 0.000 0.745 27 E HN 0.110 nan 8.360 nan 0.000 0.458 28 L N 1.722 122.832 121.223 -0.189 0.000 2.042 28 L HA -0.211 4.133 4.340 0.007 0.000 0.210 28 L C 1.838 178.549 176.870 -0.265 0.000 1.076 28 L CA 1.874 56.590 54.840 -0.208 0.000 0.749 28 L CB -0.141 41.789 42.059 -0.214 0.000 0.893 28 L HN -0.090 nan 8.230 nan 0.000 0.432 29 K N -0.478 119.674 120.400 -0.413 0.000 2.063 29 K HA -0.157 4.167 4.320 0.007 0.000 0.208 29 K C 2.101 178.596 176.600 -0.176 0.000 1.048 29 K CA 1.641 57.736 56.287 -0.320 0.000 0.928 29 K CB -0.424 31.854 32.500 -0.369 0.000 0.713 29 K HN 0.605 nan 8.250 nan 0.000 0.442 30 S N 1.127 116.736 115.700 -0.151 0.000 2.537 30 S HA -0.086 4.388 4.470 0.007 0.000 0.240 30 S C 1.455 176.008 174.600 -0.079 0.000 0.981 30 S CA 0.898 59.040 58.200 -0.096 0.000 0.948 30 S CB -0.120 63.032 63.200 -0.079 0.000 0.759 30 S HN 0.224 nan 8.310 nan 0.000 0.531 31 K N 0.922 121.269 120.400 -0.089 0.000 2.418 31 K HA 0.099 4.423 4.320 0.007 0.000 0.195 31 K C 0.428 176.993 176.600 -0.058 0.000 1.035 31 K CA 0.323 56.570 56.287 -0.067 0.000 1.003 31 K CB -0.313 32.148 32.500 -0.066 0.000 0.793 31 K HN 0.403 nan 8.250 nan 0.000 0.494 32 N N 1.484 120.145 118.700 -0.065 0.000 2.725 32 N HA -0.171 4.573 4.740 0.007 0.000 0.251 32 N C -0.853 174.631 175.510 -0.042 0.000 1.031 32 N CA 0.341 53.360 53.050 -0.051 0.000 0.720 32 N CB -1.510 36.953 38.487 -0.040 0.000 0.930 32 N HN 0.154 nan 8.380 nan 0.000 0.543 33 L N -0.701 120.494 121.223 -0.047 0.000 2.467 33 L HA 0.192 4.536 4.340 0.007 0.000 0.270 33 L C 0.955 177.809 176.870 -0.028 0.000 1.205 33 L CA 0.036 54.854 54.840 -0.037 0.000 0.828 33 L CB 0.621 42.656 42.059 -0.039 0.000 1.101 33 L HN 0.137 nan 8.230 nan 0.000 0.479 34 K N 4.058 124.444 120.400 -0.023 0.000 2.814 34 K HA 0.560 4.884 4.320 0.007 0.000 0.205 34 K C -1.165 175.425 176.600 -0.016 0.000 1.093 34 K CA -0.271 56.006 56.287 -0.017 0.000 1.035 34 K CB 0.149 32.639 32.500 -0.016 0.000 1.220 34 K HN 0.546 nan 8.250 nan 0.000 0.576 35 L N 0.982 122.196 121.223 -0.015 0.000 2.309 35 L HA 0.725 5.069 4.340 0.007 0.000 0.261 35 L C -0.968 175.895 176.870 -0.011 0.000 1.021 35 L CA -1.066 53.765 54.840 -0.016 0.000 0.823 35 L CB 2.410 44.457 42.059 -0.021 0.000 1.366 35 L HN 0.517 nan 8.230 nan 0.000 0.423 36 D N 1.190 121.583 120.400 -0.013 0.000 2.764 36 D HA 0.311 4.955 4.640 0.007 0.000 0.227 36 D C -0.763 175.531 176.300 -0.010 0.000 1.347 36 D CA -0.279 53.717 54.000 -0.006 0.000 0.953 36 D CB 1.720 42.519 40.800 -0.001 0.000 1.476 36 D HN 0.372 nan 8.370 nan 0.000 0.585 37 L N 3.221 124.441 121.223 -0.006 0.000 2.965 37 L HA 0.188 4.532 4.340 0.007 0.000 0.254 37 L C 1.741 178.625 176.870 0.023 0.000 1.220 37 L CA 0.126 54.960 54.840 -0.011 0.000 1.023 37 L CB 0.432 42.475 42.059 -0.026 0.000 1.355 37 L HN 0.456 nan 8.230 nan 0.000 0.545 38 T N -4.072 110.505 114.554 0.038 0.000 3.014 38 T HA 0.111 4.465 4.350 0.007 0.000 0.250 38 T C 1.021 175.786 174.700 0.107 0.000 1.060 38 T CA -0.220 61.919 62.100 0.065 0.000 1.040 38 T CB 0.079 68.973 68.868 0.042 0.000 0.971 38 T HN 0.149 nan 8.240 nan 0.000 0.497 39 R N 1.622 122.177 120.500 0.092 0.000 2.235 39 R HA 0.512 4.856 4.340 0.007 0.000 0.338 39 R C 0.693 177.087 176.300 0.158 0.000 1.087 39 R CA -0.332 55.832 56.100 0.107 0.000 0.948 39 R CB 0.712 31.049 30.300 0.062 0.000 1.099 39 R HN 0.325 nan 8.270 nan 0.000 0.483 40 G N 4.201 113.158 108.800 0.261 0.000 3.581 40 G HA2 -0.009 3.955 3.960 0.007 0.000 0.255 40 G HA3 -0.009 3.955 3.960 0.007 0.000 0.255 40 G C -0.067 174.958 174.900 0.209 0.000 1.121 40 G CA -0.272 45.001 45.100 0.288 0.000 1.739 40 G HN 0.518 nan 8.290 nan 0.000 0.646 41 K N -0.521 119.993 120.400 0.190 0.000 2.395 41 K HA 0.686 5.010 4.320 0.007 0.000 0.247 41 K C -3.286 173.454 176.600 0.233 0.000 0.973 41 K CA -2.359 54.018 56.287 0.149 0.000 0.828 41 K CB 2.450 35.000 32.500 0.084 0.000 1.272 41 K HN -0.196 nan 8.250 nan 0.000 0.439 42 P HA -0.031 nan 4.420 nan 0.000 0.269 42 P C -0.422 176.941 177.300 0.104 0.000 1.215 42 P CA -0.237 62.996 63.100 0.222 0.000 0.780 42 P CB 0.785 32.598 31.700 0.187 0.000 0.898 43 S N 0.435 116.173 115.700 0.063 0.000 2.624 43 S HA 0.123 4.597 4.470 0.007 0.000 0.263 43 S C 1.248 175.831 174.600 -0.029 0.000 1.287 43 S CA -0.139 58.064 58.200 0.006 0.000 0.990 43 S CB 0.069 63.260 63.200 -0.016 0.000 0.950 43 S HN 0.334 nan 8.310 nan 0.000 0.561 44 S N 0.451 116.127 115.700 -0.040 0.000 2.383 44 S HA -0.162 4.312 4.470 0.007 0.000 0.229 44 S C 1.756 176.282 174.600 -0.123 0.000 1.030 44 S CA 1.373 59.536 58.200 -0.061 0.000 1.002 44 S CB -0.666 62.509 63.200 -0.042 0.000 0.829 44 S HN 0.892 nan 8.310 nan 0.000 0.467 45 E N 1.324 121.440 120.200 -0.141 0.000 2.058 45 E HA -0.265 4.089 4.350 0.007 0.000 0.194 45 E C 2.095 178.343 176.600 -0.586 0.000 0.997 45 E CA 1.354 57.613 56.400 -0.235 0.000 0.801 45 E CB -0.143 29.478 29.700 -0.132 0.000 0.746 45 E HN 0.588 nan 8.360 nan 0.000 0.450 46 Q N 0.068 119.574 119.800 -0.489 0.000 2.079 46 Q HA -0.116 4.228 4.340 0.007 0.000 0.200 46 Q C 2.477 178.194 176.000 -0.472 0.000 0.974 46 Q CA 1.366 56.761 55.803 -0.680 0.000 0.840 46 Q CB -0.053 28.714 28.738 0.050 0.000 0.898 46 Q HN 0.371 nan 8.270 nan 0.000 0.430 47 L N 0.848 121.960 121.223 -0.184 0.000 2.191 47 L HA -0.203 4.141 4.340 0.007 0.000 0.212 47 L C 1.584 178.396 176.870 -0.096 0.000 1.103 47 L CA 0.673 55.473 54.840 -0.067 0.000 0.769 47 L CB -0.356 41.685 42.059 -0.029 0.000 0.908 47 L HN 0.182 nan 8.230 nan 0.000 0.438 48 D N -0.156 120.134 120.400 -0.183 0.000 2.218 48 D HA -0.165 4.479 4.640 0.007 0.000 0.204 48 D C 2.028 178.349 176.300 0.035 0.000 0.976 48 D CA 1.093 55.041 54.000 -0.088 0.000 0.853 48 D CB -0.105 40.637 40.800 -0.097 0.000 0.939 48 D HN 0.197 nan 8.370 nan 0.000 0.481 49 F N 1.287 121.263 119.950 0.044 0.000 2.161 49 F HA -0.078 4.453 4.527 0.006 0.000 0.300 49 F C 2.263 178.129 175.800 0.110 0.000 1.089 49 F CA 0.407 58.442 58.000 0.058 0.000 1.282 49 F CB -1.075 37.934 39.000 0.016 0.000 1.010 49 F HN -0.091 nan 8.300 nan 0.000 0.485 50 A N -0.750 122.190 122.820 0.201 0.000 2.476 50 A HA 0.087 4.411 4.320 0.007 0.000 0.263 50 A C 1.488 179.003 177.584 -0.115 0.000 1.342 50 A CA 0.302 52.293 52.037 -0.077 0.000 0.926 50 A CB -0.985 17.852 19.000 -0.272 0.000 1.019 50 A HN 0.243 nan 8.150 nan 0.000 0.515 51 D N 0.568 120.973 120.400 0.007 0.000 2.123 51 D HA -0.183 4.461 4.640 0.007 0.000 0.196 51 D C 1.748 178.031 176.300 -0.028 0.000 0.992 51 D CA 1.545 55.539 54.000 -0.011 0.000 0.833 51 D CB 0.172 40.987 40.800 0.026 0.000 0.954 51 D HN 0.473 nan 8.370 nan 0.000 0.455 52 E N -0.314 119.894 120.200 0.014 0.000 2.204 52 E HA -0.148 4.206 4.350 0.007 0.000 0.195 52 E C 2.097 178.663 176.600 -0.056 0.000 0.990 52 E CA 0.212 56.625 56.400 0.021 0.000 0.821 52 E CB -0.214 29.549 29.700 0.105 0.000 0.750 52 E HN 0.328 nan 8.360 nan 0.000 0.477 53 L N 0.898 121.993 121.223 -0.214 0.000 2.191 53 L HA -0.120 4.224 4.340 0.007 0.000 0.212 53 L C 2.042 178.800 176.870 -0.185 0.000 1.103 53 L CA 1.139 55.784 54.840 -0.325 0.000 0.769 53 L CB -0.347 41.290 42.059 -0.704 0.000 0.908 53 L HN 0.061 nan 8.230 nan 0.000 0.438 54 L N -0.717 120.430 121.223 -0.127 0.000 2.549 54 L HA -0.063 4.281 4.340 0.007 0.000 0.229 54 L C 1.816 178.660 176.870 -0.043 0.000 1.158 54 L CA 0.767 55.563 54.840 -0.073 0.000 0.842 54 L CB -0.646 41.382 42.059 -0.053 0.000 0.952 54 L HN 0.396 nan 8.230 nan 0.000 0.452 55 A N -0.875 121.923 122.820 -0.037 0.000 2.571 55 A HA 0.429 4.753 4.320 0.007 0.000 0.274 55 A C 0.407 177.988 177.584 -0.005 0.000 1.196 55 A CA -0.313 51.716 52.037 -0.013 0.000 0.957 55 A CB 0.346 19.345 19.000 -0.002 0.000 1.150 55 A HN 0.165 nan 8.150 nan 0.000 0.539 56 L N 0.272 121.484 121.223 -0.019 0.000 2.334 56 L HA 0.394 4.738 4.340 0.007 0.000 0.272 56 L C -1.307 175.571 176.870 0.013 0.000 1.020 56 L CA -2.020 52.820 54.840 -0.001 0.000 0.812 56 L CB 2.038 44.088 42.059 -0.015 0.000 1.264 56 L HN 0.037 nan 8.230 nan 0.000 0.439 57 P HA 0.078 nan 4.420 nan 0.000 0.236 57 P C 0.436 177.764 177.300 0.048 0.000 1.177 57 P CA 0.574 63.705 63.100 0.051 0.000 0.773 57 P CB 0.533 32.277 31.700 0.074 0.000 0.878 58 G N 0.665 109.495 108.800 0.049 0.000 2.663 58 G HA2 -0.157 3.807 3.960 0.007 0.000 0.686 58 G HA3 -0.157 3.807 3.960 0.007 0.000 0.686 58 G C -0.959 173.983 174.900 0.071 0.000 1.246 58 G CA -0.938 44.190 45.100 0.047 0.000 0.795 58 G HN 0.181 nan 8.290 nan 0.000 0.627 59 K N 0.415 120.854 120.400 0.064 0.000 2.524 59 K HA 0.354 4.678 4.320 0.007 0.000 0.279 59 K C 1.554 178.217 176.600 0.106 0.000 0.993 59 K CA 1.496 57.836 56.287 0.088 0.000 1.030 59 K CB 0.300 32.837 32.500 0.061 0.000 0.891 59 K HN 2.299 nan 8.250 nan 0.000 0.488 60 G N 2.202 111.119 108.800 0.195 0.000 2.162 60 G HA2 -0.255 3.709 3.960 0.007 0.000 0.260 60 G HA3 -0.255 3.709 3.960 0.007 0.000 0.260 60 G C -0.350 174.505 174.900 -0.075 0.000 0.976 60 G CA 0.398 45.591 45.100 0.156 0.000 0.655 60 G HN 0.692 nan 8.290 nan 0.000 0.533 61 D N -0.195 120.212 120.400 0.012 0.000 2.438 61 D HA 0.586 5.230 4.640 0.007 0.000 0.257 61 D C 0.482 176.783 176.300 0.002 0.000 1.148 61 D CA -0.996 52.940 54.000 -0.105 0.000 0.902 61 D CB -0.308 40.479 40.800 -0.022 0.000 1.062 61 D HN 0.362 nan 8.370 nan 0.000 0.518 62 F N 0.678 120.643 119.950 0.024 0.000 2.901 62 F HA 0.477 5.008 4.527 0.006 0.000 0.329 62 F C -0.222 175.596 175.800 0.029 0.000 1.185 62 F CA -0.800 57.215 58.000 0.024 0.000 1.114 62 F CB 0.050 39.059 39.000 0.015 0.000 1.199 62 F HN -0.172 nan 8.300 nan 0.000 0.513 63 K N 2.294 122.660 120.400 -0.057 0.000 2.307 63 K HA 0.730 5.054 4.320 0.007 0.000 0.263 63 K C 0.124 176.745 176.600 0.034 0.000 0.973 63 K CA -0.306 55.987 56.287 0.010 0.000 0.846 63 K CB 2.185 34.640 32.500 -0.074 0.000 1.100 63 K HN 0.271 nan 8.250 nan 0.000 0.438 64 A N 1.844 124.706 122.820 0.070 0.000 2.366 64 A HA 0.364 4.688 4.320 0.007 0.000 0.250 64 A C 1.329 178.946 177.584 0.054 0.000 1.099 64 A CA 0.657 52.737 52.037 0.071 0.000 0.794 64 A CB 0.155 19.206 19.000 0.085 0.000 1.056 64 A HN 0.809 nan 8.150 nan 0.000 0.499 65 A N 0.057 122.912 122.820 0.059 0.000 2.019 65 A HA -0.101 4.223 4.320 0.007 0.000 0.219 65 A C 1.331 178.940 177.584 0.041 0.000 1.164 65 A CA 1.937 54.002 52.037 0.047 0.000 0.644 65 A CB -0.589 18.444 19.000 0.055 0.000 0.805 65 A HN 0.877 nan 8.150 nan 0.000 0.449 66 D N -2.313 118.116 120.400 0.048 0.000 2.328 66 D HA 0.280 4.924 4.640 0.007 0.000 0.226 66 D C 1.125 177.450 176.300 0.042 0.000 1.066 66 D CA 0.844 54.870 54.000 0.044 0.000 0.861 66 D CB -0.524 40.305 40.800 0.049 0.000 0.912 66 D HN 0.738 nan 8.370 nan 0.000 0.521 67 G N -0.401 108.425 108.800 0.043 0.000 2.175 67 G HA2 -0.261 3.703 3.960 0.007 0.000 0.244 67 G HA3 -0.261 3.703 3.960 0.007 0.000 0.244 67 G C 0.384 175.322 174.900 0.063 0.000 0.982 67 G CA 0.199 45.326 45.100 0.045 0.000 0.641 67 G HN 0.433 nan 8.290 nan 0.000 0.527 68 T N 1.631 116.227 114.554 0.070 0.000 2.888 68 T HA 0.359 4.713 4.350 0.007 0.000 0.301 68 T C 0.112 174.879 174.700 0.113 0.000 1.001 68 T CA 0.535 62.685 62.100 0.083 0.000 1.147 68 T CB 1.306 70.222 68.868 0.080 0.000 0.931 68 T HN 0.293 nan 8.240 nan 0.000 0.541 69 D N 3.125 123.602 120.400 0.127 0.000 2.344 69 D HA 0.056 4.700 4.640 0.007 0.000 0.253 69 D C 1.386 177.765 176.300 0.131 0.000 1.255 69 D CA -0.675 53.434 54.000 0.181 0.000 0.894 69 D CB 0.723 41.611 40.800 0.146 0.000 1.067 69 D HN 0.336 nan 8.370 nan 0.000 0.492 70 V N 2.682 122.691 119.914 0.160 0.000 3.141 70 V HA -0.048 4.076 4.120 0.007 0.000 0.265 70 V C 1.706 177.834 176.094 0.057 0.000 1.126 70 V CA 0.886 63.251 62.300 0.109 0.000 1.141 70 V CB -0.606 31.290 31.823 0.122 0.000 0.743 70 V HN 0.373 nan 8.190 nan 0.000 0.492 71 R N 0.616 121.124 120.500 0.013 0.000 2.275 71 R HA 0.213 4.557 4.340 0.007 0.000 0.199 71 R C 0.746 176.982 176.300 -0.107 0.000 0.989 71 R CA 0.235 56.289 56.100 -0.076 0.000 1.016 71 R CB -0.143 30.038 30.300 -0.198 0.000 0.918 71 R HN 0.532 nan 8.270 nan 0.000 0.473 72 N N -0.607 118.055 118.700 -0.063 0.000 2.457 72 N HA 0.137 4.881 4.740 0.007 0.000 0.290 72 N C -1.105 174.414 175.510 0.015 0.000 1.232 72 N CA -0.756 52.243 53.050 -0.085 0.000 0.852 72 N CB 0.754 39.212 38.487 -0.047 0.000 1.313 72 N HN -0.222 nan 8.380 nan 0.000 0.522 73 Y N 0.421 120.720 120.300 -0.003 0.000 2.480 73 Y HA 0.406 4.960 4.550 0.006 0.000 0.338 73 Y C 1.432 177.336 175.900 0.006 0.000 1.220 73 Y CA 0.663 58.764 58.100 0.000 0.000 1.430 73 Y CB 0.100 38.557 38.460 -0.005 0.000 1.311 73 Y HN 0.657 nan 8.280 nan 0.000 0.575 74 G N -0.243 108.673 108.800 0.194 0.000 2.484 74 G HA2 0.495 4.459 3.960 0.007 0.000 0.685 74 G HA3 0.495 4.459 3.960 0.007 0.000 0.685 74 G C -0.481 174.464 174.900 0.074 0.000 1.294 74 G CA -0.234 44.920 45.100 0.089 0.000 0.879 74 G HN 1.608 nan 8.290 nan 0.000 0.646 75 G N -1.207 107.621 108.800 0.048 0.000 3.383 75 G HA2 0.188 4.152 3.960 0.007 0.000 0.685 75 G HA3 0.188 4.152 3.960 0.007 0.000 0.685 75 G C 0.575 175.507 174.900 0.053 0.000 1.104 75 G CA 0.189 45.320 45.100 0.052 0.000 0.957 75 G HN 1.529 nan 8.290 nan 0.000 0.461 76 L N 0.832 122.083 121.223 0.048 0.000 2.509 76 L HA 0.170 4.514 4.340 0.007 0.000 0.222 76 L C 1.637 178.573 176.870 0.111 0.000 1.123 76 L CA 0.514 55.389 54.840 0.060 0.000 0.856 76 L CB 0.047 42.121 42.059 0.025 0.000 0.985 76 L HN 0.485 nan 8.230 nan 0.000 0.456 77 D N 0.108 120.571 120.400 0.106 0.000 2.367 77 D HA 0.211 4.855 4.640 0.007 0.000 0.207 77 D C 1.080 177.451 176.300 0.119 0.000 1.034 77 D CA 0.822 54.899 54.000 0.128 0.000 0.861 77 D CB 0.623 41.487 40.800 0.107 0.000 0.943 77 D HN 0.219 nan 8.370 nan 0.000 0.515 78 G N 1.432 110.289 108.800 0.096 0.000 2.730 78 G HA2 -0.188 3.776 3.960 0.007 0.000 0.686 78 G HA3 -0.188 3.776 3.960 0.007 0.000 0.686 78 G C -0.015 174.941 174.900 0.094 0.000 1.343 78 G CA -0.397 44.751 45.100 0.081 0.000 0.826 78 G HN 0.311 nan 8.290 nan 0.000 0.582 79 I N -0.719 119.909 120.570 0.096 0.000 2.662 79 I HA 0.583 4.757 4.170 0.007 0.000 0.291 79 I C 1.621 177.813 176.117 0.124 0.000 1.046 79 I CA -0.582 60.781 61.300 0.105 0.000 1.361 79 I CB 1.336 39.399 38.000 0.105 0.000 1.429 79 I HN 0.707 nan 8.210 nan 0.000 0.558 80 V N 3.487 123.468 119.914 0.111 0.000 2.490 80 V HA -0.241 3.883 4.120 0.007 0.000 0.250 80 V C 1.688 177.864 176.094 0.136 0.000 1.061 80 V CA 2.506 64.875 62.300 0.114 0.000 1.064 80 V CB -0.822 31.054 31.823 0.088 0.000 0.670 80 V HN 1.007 nan 8.190 nan 0.000 0.461 81 D N -0.060 120.424 120.400 0.140 0.000 2.097 81 D HA -0.164 4.480 4.640 0.007 0.000 0.195 81 D C 1.812 178.246 176.300 0.223 0.000 0.989 81 D CA 1.741 55.837 54.000 0.160 0.000 0.827 81 D CB -0.209 40.684 40.800 0.156 0.000 0.966 81 D HN 0.505 nan 8.370 nan 0.000 0.456 82 I N 0.369 121.094 120.570 0.260 0.000 2.500 82 I HA -0.064 4.110 4.170 0.007 0.000 0.252 82 I C 1.858 178.232 176.117 0.427 0.000 1.142 82 I CA 0.977 62.502 61.300 0.376 0.000 1.451 82 I CB 0.008 38.214 38.000 0.343 0.000 1.093 82 I HN -0.151 nan 8.210 nan 0.000 0.430 83 R N -0.344 120.352 120.500 0.327 0.000 2.081 83 R HA -0.221 4.123 4.340 0.007 0.000 0.235 83 R C 2.246 178.682 176.300 0.226 0.000 1.131 83 R CA 1.627 57.908 56.100 0.302 0.000 0.960 83 R CB -0.464 29.965 30.300 0.215 0.000 0.856 83 R HN 0.340 nan 8.270 nan 0.000 0.436 84 Q N 1.036 120.944 119.800 0.179 0.000 2.079 84 Q HA -0.069 4.275 4.340 0.007 0.000 0.200 84 Q C 1.841 177.902 176.000 0.101 0.000 0.974 84 Q CA 1.469 57.342 55.803 0.117 0.000 0.840 84 Q CB -0.090 28.704 28.738 0.094 0.000 0.898 84 Q HN 0.342 nan 8.270 nan 0.000 0.430 85 I N -1.062 119.608 120.570 0.166 0.000 2.179 85 I HA -0.282 3.892 4.170 0.007 0.000 0.242 85 I C 2.059 178.163 176.117 -0.022 0.000 1.088 85 I CA 1.161 62.525 61.300 0.107 0.000 1.357 85 I CB -0.441 37.708 38.000 0.248 0.000 1.051 85 I HN 0.407 nan 8.210 nan 0.000 0.409 86 W N 0.997 122.202 121.300 -0.158 0.000 2.388 86 W HA -0.133 4.531 4.660 0.006 0.000 0.294 86 W C 2.711 179.100 176.519 -0.215 0.000 1.212 86 W CA 1.120 58.261 57.345 -0.338 0.000 1.271 86 W CB -0.050 28.909 29.460 -0.834 0.000 1.126 86 W HN 0.167 nan 8.180 nan 0.000 0.535 87 A N 0.614 123.440 122.820 0.011 0.000 1.883 87 A HA -0.241 4.083 4.320 0.007 0.000 0.217 87 A C 1.621 179.152 177.584 -0.088 0.000 1.186 87 A CA 2.201 54.224 52.037 -0.023 0.000 0.624 87 A CB -0.936 18.075 19.000 0.019 0.000 0.822 87 A HN 0.121 nan 8.150 nan 0.000 0.444 88 D N -0.503 119.834 120.400 -0.105 0.000 2.117 88 D HA -0.118 4.526 4.640 0.007 0.000 0.197 88 D C 1.848 178.016 176.300 -0.219 0.000 0.987 88 D CA 1.248 55.167 54.000 -0.136 0.000 0.829 88 D CB -0.472 40.257 40.800 -0.119 0.000 0.961 88 D HN 0.347 nan 8.370 nan 0.000 0.460 89 L N 0.356 121.368 121.223 -0.351 0.000 2.046 89 L HA -0.085 4.259 4.340 0.007 0.000 0.208 89 L C 1.964 178.623 176.870 -0.352 0.000 1.077 89 L CA 1.492 56.045 54.840 -0.479 0.000 0.747 89 L CB -0.255 41.271 42.059 -0.889 0.000 0.896 89 L HN 0.005 nan 8.230 nan 0.000 0.432 90 L N -0.841 120.209 121.223 -0.288 0.000 2.509 90 L HA 0.273 4.617 4.340 0.007 0.000 0.222 90 L C 1.331 178.142 176.870 -0.099 0.000 1.123 90 L CA 0.460 55.205 54.840 -0.157 0.000 0.856 90 L CB -0.616 41.386 42.059 -0.095 0.000 0.985 90 L HN 0.499 nan 8.230 nan 0.000 0.456 91 G N 1.515 110.251 108.800 -0.107 0.000 2.225 91 G HA2 -0.215 3.749 3.960 0.007 0.000 0.264 91 G HA3 -0.215 3.749 3.960 0.007 0.000 0.264 91 G C 0.019 174.886 174.900 -0.056 0.000 1.060 91 G CA 0.316 45.371 45.100 -0.076 0.000 0.833 91 G HN 0.286 nan 8.290 nan 0.000 0.498 92 V N -3.690 116.194 119.914 -0.050 0.000 2.960 92 V HA 0.963 5.087 4.120 0.007 0.000 0.315 92 V C -2.272 173.807 176.094 -0.024 0.000 1.087 92 V CA -2.973 59.306 62.300 -0.036 0.000 0.982 92 V CB 2.071 33.876 31.823 -0.029 0.000 1.039 92 V HN 0.044 nan 8.190 nan 0.000 0.437 93 P HA 0.164 nan 4.420 nan 0.000 0.268 93 P C 0.785 178.090 177.300 0.008 0.000 1.205 93 P CA 0.098 63.194 63.100 -0.006 0.000 0.771 93 P CB 1.203 32.899 31.700 -0.007 0.000 0.858 94 V N 3.276 123.202 119.914 0.019 0.000 2.490 94 V HA -0.229 3.895 4.120 0.007 0.000 0.250 94 V C 2.036 178.157 176.094 0.045 0.000 1.061 94 V CA 2.147 64.472 62.300 0.042 0.000 1.064 94 V CB -0.986 30.867 31.823 0.050 0.000 0.670 94 V HN 0.681 nan 8.190 nan 0.000 0.461 95 E N -0.604 119.614 120.200 0.031 0.000 2.267 95 E HA -0.351 4.003 4.350 0.007 0.000 0.197 95 E C 1.979 178.590 176.600 0.019 0.000 0.998 95 E CA 1.757 58.175 56.400 0.029 0.000 0.830 95 E CB -0.547 29.166 29.700 0.021 0.000 0.751 95 E HN 0.756 nan 8.360 nan 0.000 0.491 96 Q N 0.681 120.486 119.800 0.009 0.000 2.291 96 Q HA -0.017 4.327 4.340 0.007 0.000 0.206 96 Q C 0.170 176.163 176.000 -0.012 0.000 0.976 96 Q CA 0.635 56.430 55.803 -0.013 0.000 0.875 96 Q CB 0.375 29.103 28.738 -0.017 0.000 0.927 96 Q HN 0.106 nan 8.270 nan 0.000 0.450 97 V N 1.932 121.872 119.914 0.044 0.000 2.383 97 V HA 0.257 4.381 4.120 0.007 0.000 0.275 97 V C -0.205 175.966 176.094 0.128 0.000 1.036 97 V CA -0.233 62.132 62.300 0.108 0.000 0.889 97 V CB 1.235 33.158 31.823 0.166 0.000 0.985 97 V HN 0.154 nan 8.190 nan 0.000 0.459 98 L N 4.355 125.659 121.223 0.135 0.000 2.329 98 L HA 0.861 5.205 4.340 0.007 0.000 0.279 98 L C 0.211 177.198 176.870 0.195 0.000 1.014 98 L CA -0.509 54.424 54.840 0.155 0.000 0.814 98 L CB 1.814 43.951 42.059 0.130 0.000 1.257 98 L HN 0.707 nan 8.230 nan 0.000 0.424 99 A N 1.695 124.584 122.820 0.114 0.000 2.331 99 A HA 0.854 5.178 4.320 0.007 0.000 0.320 99 A C -0.006 177.522 177.584 -0.094 0.000 1.138 99 A CA -0.095 51.876 52.037 -0.110 0.000 0.790 99 A CB 1.487 20.418 19.000 -0.115 0.000 1.206 99 A HN 0.801 nan 8.150 nan 0.000 0.470 100 G N 0.380 109.062 108.800 -0.196 0.000 3.135 100 G HA2 0.544 4.508 3.960 0.007 0.000 0.159 100 G HA3 0.544 4.508 3.960 0.007 0.000 0.159 100 G C -0.602 174.216 174.900 -0.137 0.000 1.244 100 G CA -0.238 44.813 45.100 -0.081 0.000 0.965 100 G HN 0.564 nan 8.290 nan 0.000 0.599 101 D N -0.422 119.924 120.400 -0.091 0.000 2.360 101 D HA 0.462 5.106 4.640 0.007 0.000 0.289 101 D C 1.255 177.469 176.300 -0.143 0.000 1.183 101 D CA 0.283 54.225 54.000 -0.097 0.000 1.082 101 D CB 0.395 41.168 40.800 -0.044 0.000 1.146 101 D HN 0.352 nan 8.370 nan 0.000 0.545 102 A N -0.573 122.182 122.820 -0.109 0.000 2.415 102 A HA 0.293 4.617 4.320 0.007 0.000 0.248 102 A C 0.377 177.905 177.584 -0.093 0.000 1.299 102 A CA 0.085 52.053 52.037 -0.114 0.000 0.899 102 A CB -0.091 18.863 19.000 -0.075 0.000 0.997 102 A HN 0.140 nan 8.150 nan 0.000 0.506 103 S N -0.412 115.233 115.700 -0.092 0.000 2.776 103 S HA 0.358 4.832 4.470 0.007 0.000 0.284 103 S C 1.024 175.577 174.600 -0.079 0.000 1.160 103 S CA 0.180 58.332 58.200 -0.079 0.000 1.051 103 S CB 1.045 64.197 63.200 -0.080 0.000 1.037 103 S HN 0.658 nan 8.310 nan 0.000 0.485 104 S N 5.192 120.855 115.700 -0.061 0.000 2.406 104 S HA -0.021 4.453 4.470 0.007 0.000 0.228 104 S C 1.808 176.310 174.600 -0.163 0.000 1.020 104 S CA 0.517 58.685 58.200 -0.052 0.000 0.965 104 S CB -0.695 62.539 63.200 0.056 0.000 0.798 104 S HN 0.717 nan 8.310 nan 0.000 0.488 105 L N 2.032 123.187 121.223 -0.113 0.000 2.043 105 L HA -0.185 4.159 4.340 0.007 0.000 0.212 105 L C 2.599 179.396 176.870 -0.122 0.000 1.075 105 L CA 1.779 56.553 54.840 -0.110 0.000 0.752 105 L CB -0.926 41.093 42.059 -0.066 0.000 0.891 105 L HN 0.478 nan 8.230 nan 0.000 0.432 106 N N -0.272 118.356 118.700 -0.121 0.000 2.104 106 N HA -0.106 4.638 4.740 0.007 0.000 0.190 106 N C 0.869 176.307 175.510 -0.122 0.000 1.024 106 N CA 0.560 53.542 53.050 -0.114 0.000 0.853 106 N CB -0.050 38.377 38.487 -0.101 0.000 1.008 106 N HN 0.218 nan 8.380 nan 0.000 0.424 110 D N 1.449 121.694 120.400 -0.258 0.000 2.097 110 D HA -0.119 4.525 4.640 0.007 0.000 0.195 110 D C 2.392 177.972 176.300 -1.199 0.000 0.989 110 D CA 2.524 56.026 54.000 -0.830 0.000 0.827 110 D CB -0.539 39.671 40.800 -0.983 0.000 0.966 110 D HN 0.386 nan 8.370 nan 0.000 0.456 111 V N -0.677 118.751 119.914 -0.809 0.000 2.427 111 V HA -0.147 3.977 4.120 0.007 0.000 0.248 111 V C 2.357 178.258 176.094 -0.321 0.000 1.051 111 V CA 0.986 62.955 62.300 -0.551 0.000 1.048 111 V CB -0.807 30.461 31.823 -0.924 0.000 0.666 111 V HN 0.087 nan 8.190 nan 0.000 0.456 112 I N 2.334 122.659 120.570 -0.408 0.000 2.179 112 I HA -0.212 3.961 4.170 0.007 0.000 0.242 112 I C 3.009 178.803 176.117 -0.539 0.000 1.088 112 I CA 2.019 63.113 61.300 -0.343 0.000 1.357 112 I CB -0.517 37.169 38.000 -0.525 0.000 1.051 112 I HN 0.555 nan 8.210 nan 0.000 0.409 113 S N 0.408 115.669 115.700 -0.731 0.000 2.382 113 S HA -0.200 4.274 4.470 0.007 0.000 0.228 113 S C 1.795 176.428 174.600 0.055 0.000 1.027 113 S CA 0.889 58.839 58.200 -0.417 0.000 0.991 113 S CB -0.625 62.422 63.200 -0.255 0.000 0.823 113 S HN 0.463 nan 8.310 nan 0.000 0.469 114 W N 2.004 123.288 121.300 -0.026 0.000 2.476 114 W HA 0.327 4.992 4.660 0.008 0.000 0.281 114 W C 2.822 179.454 176.519 0.188 0.000 1.230 114 W CA -0.027 57.382 57.345 0.107 0.000 1.287 114 W CB -1.537 27.880 29.460 -0.073 0.000 1.108 114 W HN 0.342 nan 8.180 nan 0.000 0.567 115 S N -0.221 115.611 115.700 0.220 0.000 2.382 115 S HA -0.235 4.239 4.470 0.007 0.000 0.228 115 S C 1.601 175.915 174.600 -0.478 0.000 1.027 115 S CA 1.429 59.401 58.200 -0.379 0.000 0.991 115 S CB -0.816 61.647 63.200 -1.229 0.000 0.823 115 S HN 0.312 nan 8.310 nan 0.000 0.469 116 Y N 1.873 122.028 120.300 -0.241 0.000 2.145 116 Y HA -0.094 4.460 4.550 0.007 0.000 0.286 116 Y C 1.889 177.797 175.900 0.013 0.000 1.145 116 Y CA 1.390 59.520 58.100 0.049 0.000 1.148 116 Y CB -0.280 38.271 38.460 0.151 0.000 0.981 116 Y HN 0.165 nan 8.280 nan 0.000 0.507 117 I N -1.474 119.123 120.570 0.045 0.000 2.233 117 I HA -0.234 3.940 4.170 0.007 0.000 0.243 117 I C 1.235 177.101 176.117 -0.417 0.000 1.093 117 I CA 1.338 62.460 61.300 -0.296 0.000 1.380 117 I CB -0.229 37.366 38.000 -0.674 0.000 1.067 117 I HN 0.117 nan 8.210 nan 0.000 0.413 118 F N 0.258 120.241 119.950 0.055 0.000 2.727 118 F HA 0.441 4.972 4.527 0.007 0.000 0.302 118 F C 1.191 177.055 175.800 0.106 0.000 1.107 118 F CA 0.166 58.219 58.000 0.088 0.000 1.277 118 F CB -0.172 38.900 39.000 0.120 0.000 1.079 118 F HN 0.055 nan 8.300 nan 0.000 0.594 119 G N 1.622 110.521 108.800 0.165 0.000 2.716 119 G HA2 -0.203 3.761 3.960 0.007 0.000 0.686 119 G HA3 -0.203 3.761 3.960 0.007 0.000 0.686 119 G C -0.495 174.499 174.900 0.157 0.000 1.337 119 G CA -0.540 44.581 45.100 0.034 0.000 0.829 119 G HN 0.545 nan 8.290 nan 0.000 0.599 120 N N -0.076 118.517 118.700 -0.177 0.000 2.418 120 N HA 0.353 5.097 4.740 0.007 0.000 0.283 120 N C 1.614 176.845 175.510 -0.465 0.000 1.267 120 N CA -0.020 52.662 53.050 -0.614 0.000 0.975 120 N CB 0.285 38.291 38.487 -0.802 0.000 1.167 120 N HN 0.700 nan 8.380 nan 0.000 0.581 121 N N -1.104 117.150 118.700 -0.745 0.000 2.520 121 N HA -0.153 4.591 4.740 0.007 0.000 0.185 121 N C -0.434 175.012 175.510 -0.107 0.000 1.068 121 N CA 0.908 53.820 53.050 -0.230 0.000 0.911 121 N CB -0.225 38.201 38.487 -0.101 0.000 0.961 121 N HN 0.594 nan 8.380 nan 0.000 0.446 122 D N 0.149 120.468 120.400 -0.134 0.000 2.398 122 D HA 0.121 4.765 4.640 0.007 0.000 0.210 122 D C -0.258 176.036 176.300 -0.010 0.000 1.094 122 D CA 0.030 53.995 54.000 -0.058 0.000 0.839 122 D CB 0.575 41.332 40.800 -0.071 0.000 0.963 122 D HN 0.094 nan 8.370 nan 0.000 0.506 123 S N 0.229 115.931 115.700 0.004 0.000 2.592 123 S HA 0.107 4.581 4.470 0.007 0.000 0.271 123 S C 1.740 176.378 174.600 0.064 0.000 1.326 123 S CA -0.599 57.643 58.200 0.070 0.000 1.024 123 S CB 2.203 65.449 63.200 0.076 0.000 0.921 123 S HN 0.109 nan 8.310 nan 0.000 0.527 124 V N -0.424 119.534 119.914 0.074 0.000 3.174 124 V HA 0.210 4.334 4.120 0.007 0.000 0.254 124 V C 0.279 176.415 176.094 0.069 0.000 1.120 124 V CA 0.550 62.886 62.300 0.060 0.000 1.114 124 V CB -0.970 30.879 31.823 0.044 0.000 0.756 124 V HN 0.906 nan 8.190 nan 0.000 0.467 125 Q N -0.876 118.979 119.800 0.091 0.000 2.482 125 Q HA 0.602 4.946 4.340 0.007 0.000 0.286 125 Q C -3.338 172.726 176.000 0.107 0.000 1.007 125 Q CA -2.151 53.703 55.803 0.085 0.000 0.801 125 Q CB 1.504 30.281 28.738 0.064 0.000 1.455 125 Q HN 0.071 nan 8.270 nan 0.000 0.398 126 P HA -0.012 nan 4.420 nan 0.000 0.269 126 P C -0.070 177.286 177.300 0.093 0.000 1.209 126 P CA -0.181 62.923 63.100 0.007 0.000 0.776 126 P CB 0.233 31.888 31.700 -0.075 0.000 0.876 127 W N 1.128 122.378 121.300 -0.085 0.000 2.421 127 W HA -0.100 4.565 4.660 0.008 0.000 0.270 127 W C 2.127 178.504 176.519 -0.238 0.000 1.233 127 W CA 1.474 58.764 57.345 -0.092 0.000 1.226 127 W CB -2.241 27.238 29.460 0.031 0.000 1.121 127 W HN 0.395 nan 8.180 nan 0.000 0.579 128 S N 0.070 115.485 115.700 -0.474 0.000 2.469 128 S HA -0.139 4.335 4.470 0.007 0.000 0.238 128 S C 1.583 176.081 174.600 -0.169 0.000 0.998 128 S CA 0.895 58.666 58.200 -0.715 0.000 0.957 128 S CB -0.239 62.331 63.200 -1.051 0.000 0.764 128 S HN 0.059 nan 8.310 nan 0.000 0.514 129 K N 1.022 121.374 120.400 -0.079 0.000 2.426 129 K HA 0.247 4.571 4.320 0.007 0.000 0.193 129 K C 0.139 176.751 176.600 0.019 0.000 1.028 129 K CA 0.260 56.540 56.287 -0.012 0.000 1.047 129 K CB -0.037 32.465 32.500 0.002 0.000 0.821 129 K HN 0.506 nan 8.250 nan 0.000 0.513 130 E N 1.027 121.247 120.200 0.032 0.000 2.354 130 E HA -0.039 4.315 4.350 0.007 0.000 0.269 130 E C 0.987 177.610 176.600 0.038 0.000 1.036 130 E CA 0.013 56.427 56.400 0.023 0.000 0.876 130 E CB 1.412 31.106 29.700 -0.011 0.000 1.009 130 E HN -0.024 nan 8.360 nan 0.000 0.416 131 E N 1.915 122.130 120.200 0.025 0.000 2.072 131 E HA -0.077 4.277 4.350 0.007 0.000 0.191 131 E C 0.101 176.728 176.600 0.046 0.000 0.985 131 E CA 1.166 57.588 56.400 0.036 0.000 0.801 131 E CB 0.216 29.930 29.700 0.023 0.000 0.750 131 E HN 0.546 nan 8.360 nan 0.000 0.452 132 T N -0.300 114.266 114.554 0.019 0.000 2.952 132 T HA 0.568 4.922 4.350 0.007 0.000 0.305 132 T C -1.194 173.473 174.700 -0.055 0.000 1.064 132 T CA -0.532 61.578 62.100 0.016 0.000 1.008 132 T CB 1.940 70.814 68.868 0.011 0.000 1.078 132 T HN 0.070 nan 8.240 nan 0.000 0.459 133 V N 3.654 123.516 119.914 -0.087 0.000 2.448 133 V HA 0.489 4.613 4.120 0.007 0.000 0.295 133 V C -0.089 175.879 176.094 -0.210 0.000 1.025 133 V CA -0.837 61.268 62.300 -0.325 0.000 0.859 133 V CB 1.658 33.015 31.823 -0.776 0.000 0.988 133 V HN 0.706 nan 8.190 nan 0.000 0.431 134 K N 3.786 124.082 120.400 -0.174 0.000 2.156 134 K HA 0.542 4.866 4.320 0.007 0.000 0.250 134 K C -1.245 175.387 176.600 0.053 0.000 0.955 134 K CA -0.638 55.641 56.287 -0.014 0.000 0.855 134 K CB 2.387 34.874 32.500 -0.021 0.000 1.101 134 K HN 0.681 nan 8.250 nan 0.000 0.434 135 W N 4.350 125.619 121.300 -0.051 0.000 3.097 135 W HA 0.375 5.038 4.660 0.004 0.000 0.335 135 W C -1.452 175.098 176.519 0.051 0.000 1.114 135 W CA -0.670 56.658 57.345 -0.028 0.000 1.231 135 W CB 0.952 30.466 29.460 0.091 0.000 1.388 135 W HN 0.470 nan 8.180 nan 0.000 0.485 136 I N 5.030 125.540 120.570 -0.099 0.000 2.395 136 I HA 0.174 4.348 4.170 0.007 0.000 0.289 136 I C -0.159 176.102 176.117 0.240 0.000 1.023 136 I CA -0.053 61.276 61.300 0.049 0.000 1.350 136 I CB 0.845 38.845 38.000 0.000 0.000 1.409 136 I HN 0.177 nan 8.210 nan 0.000 0.507 137 C N 7.714 127.182 119.300 0.280 0.000 2.437 137 C HA 0.346 4.810 4.460 0.007 0.000 0.307 137 C C -2.363 172.794 174.990 0.278 0.000 1.093 137 C CA -1.588 57.664 59.018 0.391 0.000 1.463 137 C CB 0.461 28.244 27.740 0.072 0.000 1.926 137 C HN 0.463 nan 8.230 nan 0.000 0.420 138 P HA 0.209 nan 4.420 nan 0.000 0.267 138 P C -0.301 177.151 177.300 0.254 0.000 1.205 138 P CA 0.405 63.661 63.100 0.260 0.000 0.765 138 P CB 0.550 32.408 31.700 0.262 0.000 0.828 139 V N 1.469 121.460 119.914 0.129 0.000 2.823 139 V HA 0.723 4.847 4.120 0.007 0.000 0.312 139 V C -2.712 173.359 176.094 -0.038 0.000 1.072 139 V CA -3.144 59.132 62.300 -0.040 0.000 0.937 139 V CB 1.518 33.217 31.823 -0.206 0.000 1.013 139 V HN 0.240 nan 8.190 nan 0.000 0.430 140 P HA 0.522 nan 4.420 nan 0.000 0.268 140 P C 0.184 177.410 177.300 -0.124 0.000 1.205 140 P CA 0.631 63.510 63.100 -0.369 0.000 0.771 140 P CB 0.890 32.460 31.700 -0.218 0.000 0.858 141 G N 0.626 109.392 108.800 -0.057 0.000 3.021 141 G HA2 0.397 4.361 3.960 0.007 0.000 0.290 141 G HA3 0.397 4.361 3.960 0.007 0.000 0.290 141 G C -1.899 172.838 174.900 -0.272 0.000 1.291 141 G CA -0.284 44.791 45.100 -0.043 0.000 0.834 141 G HN 0.351 nan 8.290 nan 0.000 0.564 142 Y N 1.977 121.802 120.300 -0.792 0.000 2.341 142 Y HA 0.279 4.832 4.550 0.005 0.000 0.340 142 Y C 1.531 176.834 175.900 -0.994 0.000 0.997 142 Y CA -1.585 56.009 58.100 -0.844 0.000 1.149 142 Y CB 1.147 39.015 38.460 -0.986 0.000 1.171 142 Y HN 0.618 nan 8.280 nan 0.000 0.494 143 D N 3.999 124.049 120.400 -0.583 0.000 2.149 143 D HA -0.222 4.422 4.640 0.007 0.000 0.198 143 D C 1.377 177.262 176.300 -0.693 0.000 0.990 143 D CA 1.475 55.186 54.000 -0.481 0.000 0.839 143 D CB -0.082 40.584 40.800 -0.224 0.000 0.948 143 D HN 0.661 nan 8.370 nan 0.000 0.460 144 R N -0.686 119.066 120.500 -1.247 0.000 2.148 144 R HA 0.010 4.354 4.340 0.007 0.000 0.223 144 R C 2.418 178.228 176.300 -0.817 0.000 1.088 144 R CA 0.880 56.384 56.100 -0.994 0.000 0.985 144 R CB -0.422 29.228 30.300 -1.084 0.000 0.880 144 R HN 0.518 nan 8.270 nan 0.000 0.451 145 H N -0.486 117.857 119.070 -1.212 0.000 2.293 145 H HA -0.118 4.442 4.556 0.006 0.000 0.300 145 H C 1.655 176.500 175.328 -0.805 0.000 1.082 145 H CA 1.233 56.392 56.048 -1.481 0.000 1.308 145 H CB 0.000 28.483 29.762 -2.132 0.000 1.375 145 H HN 0.100 nan 8.280 nan 0.000 0.495 146 F N 0.718 120.446 119.950 -0.369 0.000 2.216 146 F HA -0.147 4.384 4.527 0.007 0.000 0.300 146 F C 2.672 178.439 175.800 -0.055 0.000 1.085 146 F CA 0.650 58.600 58.000 -0.082 0.000 1.326 146 F CB -0.873 38.107 39.000 -0.034 0.000 1.027 146 F HN 0.020 nan 8.300 nan 0.000 0.497 147 S N 0.397 116.104 115.700 0.011 0.000 2.399 147 S HA -0.122 4.352 4.470 0.007 0.000 0.231 147 S C 2.217 176.827 174.600 0.017 0.000 1.022 147 S CA 0.940 59.132 58.200 -0.013 0.000 0.983 147 S CB -0.428 62.714 63.200 -0.097 0.000 0.803 147 S HN 0.292 nan 8.310 nan 0.000 0.480 148 I N 1.682 122.281 120.570 0.049 0.000 2.142 148 I HA -0.196 3.978 4.170 0.007 0.000 0.240 148 I C 2.777 178.931 176.117 0.062 0.000 1.078 148 I CA 1.620 63.006 61.300 0.143 0.000 1.343 148 I CB -0.881 37.264 38.000 0.241 0.000 1.046 148 I HN 0.399 nan 8.210 nan 0.000 0.405 149 T N -1.899 112.688 114.554 0.055 0.000 2.867 149 T HA -0.185 4.169 4.350 0.007 0.000 0.268 149 T C 1.663 176.282 174.700 -0.134 0.000 1.057 149 T CA 1.160 63.124 62.100 -0.226 0.000 1.136 149 T CB -0.375 68.413 68.868 -0.134 0.000 0.874 149 T HN 0.421 nan 8.240 nan 0.000 0.466 150 E N 1.089 121.296 120.200 0.012 0.000 2.051 150 E HA -0.224 4.130 4.350 0.007 0.000 0.192 150 E C 2.476 179.036 176.600 -0.068 0.000 0.991 150 E CA 0.949 57.352 56.400 0.007 0.000 0.799 150 E CB -0.078 29.642 29.700 0.034 0.000 0.748 150 E HN 0.296 nan 8.360 nan 0.000 0.449 151 R N -0.233 120.203 120.500 -0.106 0.000 2.115 151 R HA -0.085 4.258 4.340 0.007 0.000 0.230 151 R C 1.683 177.744 176.300 -0.398 0.000 1.111 151 R CA 1.275 57.248 56.100 -0.212 0.000 0.976 151 R CB -0.540 29.638 30.300 -0.203 0.000 0.870 151 R HN 0.205 nan 8.270 nan 0.000 0.445 152 F N -0.378 119.309 119.950 -0.438 0.000 2.802 152 F HA 0.221 4.752 4.527 0.006 0.000 0.300 152 F C 1.561 177.169 175.800 -0.320 0.000 1.168 152 F CA 0.984 58.622 58.000 -0.603 0.000 1.433 152 F CB 0.196 38.499 39.000 -1.161 0.000 1.115 152 F HN 0.309 nan 8.300 nan 0.000 0.582 153 G N -0.155 108.615 108.800 -0.050 0.000 2.147 153 G HA2 -0.290 3.674 3.960 0.007 0.000 0.244 153 G HA3 -0.290 3.674 3.960 0.007 0.000 0.244 153 G C 0.112 175.220 174.900 0.346 0.000 1.005 153 G CA -0.504 44.673 45.100 0.128 0.000 0.713 153 G HN 0.082 nan 8.290 nan 0.000 0.515 154 F N 1.258 121.274 119.950 0.110 0.000 2.429 154 F HA 0.470 5.000 4.527 0.005 0.000 0.348 154 F C 1.155 177.016 175.800 0.102 0.000 1.109 154 F CA -1.406 56.658 58.000 0.107 0.000 1.232 154 F CB 0.536 39.585 39.000 0.081 0.000 1.157 154 F HN 0.224 nan 8.300 nan 0.000 0.564 158 S N 5.580 121.313 115.700 0.056 0.000 2.565 158 S HA 0.846 5.320 4.470 0.007 0.000 0.274 158 S C -0.072 174.578 174.600 0.083 0.000 1.309 158 S CA -0.398 57.841 58.200 0.064 0.000 1.043 158 S CB 1.989 65.231 63.200 0.071 0.000 0.939 158 S HN 0.836 nan 8.310 nan 0.000 0.504 159 V N -0.866 119.109 119.914 0.102 0.000 2.962 159 V HA 0.770 4.894 4.120 0.007 0.000 0.313 159 V C -3.027 173.139 176.094 0.120 0.000 1.099 159 V CA -2.824 59.537 62.300 0.102 0.000 0.971 159 V CB 1.004 32.885 31.823 0.096 0.000 1.028 159 V HN 0.711 nan 8.190 nan 0.000 0.430 163 E N 0.148 119.869 120.200 -0.798 0.000 2.209 163 E HA -0.170 4.184 4.350 0.007 0.000 0.196 163 E C 0.040 176.423 176.600 -0.362 0.000 0.993 163 E CA 1.431 57.190 56.400 -1.068 0.000 0.819 163 E CB -0.024 29.248 29.700 -0.714 0.000 0.745 163 E HN 0.490 nan 8.360 nan 0.000 0.477 164 D N -0.990 119.300 120.400 -0.182 0.000 2.395 164 D HA 0.173 4.817 4.640 0.007 0.000 0.213 164 D C 0.853 177.164 176.300 0.019 0.000 1.110 164 D CA 0.475 54.444 54.000 -0.052 0.000 0.835 164 D CB 0.726 41.504 40.800 -0.036 0.000 0.965 164 D HN 0.129 nan 8.370 nan 0.000 0.505 165 G N 0.206 109.031 108.800 0.042 0.000 2.331 165 G HA2 0.009 3.973 3.960 0.007 0.000 0.402 165 G HA3 0.009 3.973 3.960 0.007 0.000 0.402 165 G C -2.963 172.006 174.900 0.115 0.000 1.275 165 G CA -0.982 44.179 45.100 0.101 0.000 1.003 165 G HN 0.039 nan 8.290 nan 0.000 0.500 166 P HA 0.223 nan 4.420 nan 0.000 0.268 166 P C -0.027 177.335 177.300 0.102 0.000 1.208 166 P CA -0.036 63.147 63.100 0.138 0.000 0.777 166 P CB 0.531 32.326 31.700 0.159 0.000 0.875 170 A N 1.242 124.070 122.820 0.013 0.000 1.873 170 A HA -0.018 4.306 4.320 0.007 0.000 0.215 170 A C 2.234 179.819 177.584 0.002 0.000 1.186 170 A CA 1.823 53.867 52.037 0.012 0.000 0.616 170 A CB -0.657 18.361 19.000 0.030 0.000 0.823 170 A HN 0.108 nan 8.150 nan 0.000 0.442 171 V N 0.283 120.203 119.914 0.010 0.000 2.287 171 V HA -0.289 3.835 4.120 0.007 0.000 0.248 171 V C 2.384 178.442 176.094 -0.059 0.000 1.053 171 V CA 2.378 64.674 62.300 -0.007 0.000 1.027 171 V CB -0.912 30.927 31.823 0.026 0.000 0.646 171 V HN 0.643 nan 8.190 nan 0.000 0.447 172 E N -0.396 119.771 120.200 -0.054 0.000 2.204 172 E HA -0.257 4.097 4.350 0.007 0.000 0.195 172 E C 2.189 178.735 176.600 -0.090 0.000 0.990 172 E CA 1.213 57.562 56.400 -0.086 0.000 0.821 172 E CB -0.045 29.619 29.700 -0.060 0.000 0.750 172 E HN 0.613 nan 8.360 nan 0.000 0.477 173 E N 1.053 121.215 120.200 -0.062 0.000 2.046 173 E HA -0.119 4.234 4.350 0.007 0.000 0.190 173 E C 1.894 178.451 176.600 -0.072 0.000 0.982 173 E CA 0.845 57.209 56.400 -0.059 0.000 0.800 173 E CB -0.162 29.517 29.700 -0.036 0.000 0.756 173 E HN 0.178 nan 8.360 nan 0.000 0.449 174 L N 0.343 121.526 121.223 -0.067 0.000 2.079 174 L HA -0.143 4.201 4.340 0.007 0.000 0.210 174 L C 2.434 179.235 176.870 -0.116 0.000 1.081 174 L CA 1.332 56.130 54.840 -0.069 0.000 0.752 174 L CB -0.629 41.405 42.059 -0.042 0.000 0.896 174 L HN 0.232 nan 8.230 nan 0.000 0.433 175 V N -3.636 116.169 119.914 -0.182 0.000 3.305 175 V HA -0.113 4.011 4.120 0.007 0.000 0.269 175 V C 1.970 177.915 176.094 -0.247 0.000 1.157 175 V CA 0.960 63.079 62.300 -0.302 0.000 1.157 175 V CB -0.831 30.651 31.823 -0.567 0.000 0.772 175 V HN 0.380 nan 8.190 nan 0.000 0.498 176 K N 1.321 121.620 120.400 -0.169 0.000 2.442 176 K HA -0.020 4.303 4.320 0.007 0.000 0.198 176 K C 0.849 177.383 176.600 -0.110 0.000 1.042 176 K CA 0.613 56.822 56.287 -0.131 0.000 0.958 176 K CB -0.239 32.203 32.500 -0.097 0.000 0.766 176 K HN 0.552 nan 8.250 nan 0.000 0.474 177 N N 1.536 120.171 118.700 -0.108 0.000 2.408 177 N HA 0.041 4.785 4.740 0.007 0.000 0.257 177 N C -1.922 173.525 175.510 -0.104 0.000 1.064 177 N CA -2.252 50.745 53.050 -0.089 0.000 0.952 177 N CB 1.247 39.691 38.487 -0.072 0.000 1.093 177 N HN -0.146 nan 8.380 nan 0.000 0.490 178 P HA -0.117 nan 4.420 nan 0.000 0.228 178 P C 0.496 177.726 177.300 -0.117 0.000 1.151 178 P CA 1.057 64.098 63.100 -0.099 0.000 0.770 178 P CB 0.452 32.106 31.700 -0.076 0.000 0.786 179 Q N -0.355 119.378 119.800 -0.111 0.000 2.291 179 Q HA -0.009 4.335 4.340 0.007 0.000 0.205 179 Q C 0.540 176.426 176.000 -0.189 0.000 0.970 179 Q CA 0.499 56.220 55.803 -0.137 0.000 0.876 179 Q CB -0.205 28.477 28.738 -0.094 0.000 0.935 179 Q HN 0.141 nan 8.270 nan 0.000 0.455 180 V N 2.344 122.167 119.914 -0.151 0.000 2.405 180 V HA 0.004 4.128 4.120 0.007 0.000 0.264 180 V C 0.802 176.795 176.094 -0.168 0.000 1.048 180 V CA 0.310 62.523 62.300 -0.144 0.000 0.966 180 V CB 0.990 32.766 31.823 -0.079 0.000 1.015 180 V HN 0.149 nan 8.190 nan 0.000 0.477 181 K N 3.232 123.382 120.400 -0.416 0.000 2.354 181 K HA 0.368 4.692 4.320 0.007 0.000 0.194 181 K C 0.691 176.668 176.600 -1.038 0.000 1.038 181 K CA 0.583 56.454 56.287 -0.693 0.000 1.052 181 K CB 1.280 32.956 32.500 -1.372 0.000 0.861 181 K HN 0.829 nan 8.250 nan 0.000 0.535 185 V N 2.822 123.039 119.914 0.504 0.000 2.969 185 V HA 0.712 4.836 4.120 0.007 0.000 0.304 185 V C -1.774 174.460 176.094 0.234 0.000 1.192 185 V CA -0.836 61.662 62.300 0.330 0.000 0.962 185 V CB 2.368 34.337 31.823 0.244 0.000 1.045 185 V HN 0.315 nan 8.190 nan 0.000 0.428 186 V N 8.871 128.876 119.914 0.152 0.000 2.311 186 V HA 0.438 4.562 4.120 0.007 0.000 0.275 186 V C -1.618 174.414 176.094 -0.103 0.000 1.022 186 V CA -0.924 61.411 62.300 0.058 0.000 0.830 186 V CB 1.572 33.466 31.823 0.119 0.000 1.012 186 V HN 0.885 nan 8.190 nan 0.000 0.452 187 P HA 0.137 nan 4.420 nan 0.000 0.257 187 P C 0.007 177.126 177.300 -0.301 0.000 1.241 187 P CA 0.326 63.089 63.100 -0.561 0.000 0.816 187 P CB 1.002 31.738 31.700 -1.606 0.000 1.150 188 V N 1.257 121.055 119.914 -0.194 0.000 2.623 188 V HA 0.312 4.436 4.120 0.007 0.000 0.304 188 V C -0.354 175.700 176.094 -0.066 0.000 1.054 188 V CA -0.691 61.462 62.300 -0.245 0.000 0.882 188 V CB 0.911 32.554 31.823 -0.300 0.000 1.002 188 V HN -0.098 nan 8.190 nan 0.000 0.424 189 F N 1.743 121.739 119.950 0.076 0.000 2.943 189 F HA -0.190 4.340 4.527 0.005 0.000 0.258 189 F C 1.137 176.920 175.800 -0.029 0.000 0.995 189 F CA 0.975 58.988 58.000 0.022 0.000 0.896 189 F CB -1.788 37.209 39.000 -0.005 0.000 0.821 189 F HN 0.572 nan 8.300 nan 0.000 0.828 190 S N 0.583 116.371 115.700 0.148 0.000 2.558 190 S HA 0.079 4.553 4.470 0.007 0.000 0.288 190 S C 0.551 175.153 174.600 0.004 0.000 1.318 190 S CA -0.408 57.841 58.200 0.083 0.000 1.056 190 S CB 0.362 63.607 63.200 0.075 0.000 0.853 190 S HN 0.465 nan 8.310 nan 0.000 0.505 191 N N 4.375 123.067 118.700 -0.014 0.000 2.415 191 N HA 0.295 5.039 4.740 0.007 0.000 0.246 191 N C -1.933 173.451 175.510 -0.210 0.000 1.078 191 N CA -2.031 50.940 53.050 -0.132 0.000 0.942 191 N CB 1.239 39.581 38.487 -0.242 0.000 1.140 191 N HN 0.417 nan 8.380 nan 0.000 0.501 192 P HA 0.142 nan 4.420 nan 0.000 0.300 192 P C 0.651 177.885 177.300 -0.110 0.000 1.349 192 P CA 0.124 63.121 63.100 -0.172 0.000 1.054 192 P CB 0.284 31.825 31.700 -0.265 0.000 1.548 193 T N -4.179 110.231 114.554 -0.240 0.000 2.995 193 T HA 0.147 4.500 4.350 0.007 0.000 0.269 193 T C 1.716 176.098 174.700 -0.530 0.000 1.091 193 T CA 1.289 63.058 62.100 -0.551 0.000 1.128 193 T CB -1.176 67.049 68.868 -1.072 0.000 0.891 193 T HN 0.180 nan 8.240 nan 0.000 0.492 194 G N 0.845 109.536 108.800 -0.183 0.000 2.184 194 G HA2 -0.210 3.754 3.960 0.007 0.000 0.264 194 G HA3 -0.210 3.754 3.960 0.007 0.000 0.264 194 G C -0.088 174.954 174.900 0.237 0.000 0.975 194 G CA 0.036 45.160 45.100 0.040 0.000 0.642 194 G HN 0.514 nan 8.290 nan 0.000 0.536 195 F N 1.297 121.319 119.950 0.120 0.000 2.406 195 F HA 0.638 5.166 4.527 0.002 0.000 0.327 195 F C 1.039 176.868 175.800 0.048 0.000 1.153 195 F CA -0.513 57.540 58.000 0.087 0.000 1.218 195 F CB 1.102 40.142 39.000 0.067 0.000 1.215 195 F HN -0.073 nan 8.300 nan 0.000 0.570 196 T N 1.728 116.407 114.554 0.208 0.000 2.841 196 T HA 0.392 4.746 4.350 0.007 0.000 0.285 196 T C -0.669 174.051 174.700 0.034 0.000 0.991 196 T CA -0.618 61.505 62.100 0.040 0.000 0.966 196 T CB 1.609 70.447 68.868 -0.050 0.000 0.962 196 T HN 0.259 nan 8.240 nan 0.000 0.438 197 V N 4.882 124.801 119.914 0.008 0.000 2.540 197 V HA 0.170 4.294 4.120 0.007 0.000 0.297 197 V C 1.385 177.530 176.094 0.085 0.000 1.024 197 V CA -0.082 62.254 62.300 0.061 0.000 1.105 197 V CB 0.252 32.122 31.823 0.078 0.000 0.938 197 V HN 1.096 nan 8.190 nan 0.000 0.482 198 T N 1.758 116.358 114.554 0.077 0.000 2.849 198 T HA 0.253 4.607 4.350 0.007 0.000 0.284 198 T C 1.035 175.786 174.700 0.085 0.000 1.004 198 T CA -0.578 61.560 62.100 0.064 0.000 1.021 198 T CB 1.024 69.915 68.868 0.039 0.000 1.013 198 T HN 0.694 nan 8.240 nan 0.000 0.527 199 E N 0.593 120.828 120.200 0.059 0.000 2.110 199 E HA -0.171 4.183 4.350 0.007 0.000 0.193 199 E C 1.521 178.147 176.600 0.043 0.000 0.988 199 E CA 1.310 57.738 56.400 0.048 0.000 0.804 199 E CB -0.137 29.578 29.700 0.025 0.000 0.745 199 E HN 0.644 nan 8.360 nan 0.000 0.458 200 D N 0.617 121.040 120.400 0.039 0.000 2.117 200 D HA -0.116 4.528 4.640 0.007 0.000 0.197 200 D C 2.106 178.438 176.300 0.053 0.000 0.987 200 D CA 0.739 54.760 54.000 0.035 0.000 0.829 200 D CB -0.173 40.642 40.800 0.025 0.000 0.961 200 D HN 0.009 nan 8.370 nan 0.000 0.460 201 V N 1.174 121.132 119.914 0.073 0.000 2.427 201 V HA -0.179 3.945 4.120 0.007 0.000 0.248 201 V C 2.461 178.641 176.094 0.143 0.000 1.051 201 V CA 1.575 63.936 62.300 0.102 0.000 1.048 201 V CB -0.642 31.247 31.823 0.110 0.000 0.666 201 V HN 0.170 nan 8.190 nan 0.000 0.456 202 A N -0.196 122.715 122.820 0.151 0.000 1.902 202 A HA -0.232 4.091 4.320 0.007 0.000 0.217 202 A C 2.290 179.909 177.584 0.059 0.000 1.181 202 A CA 1.893 54.006 52.037 0.128 0.000 0.623 202 A CB -0.392 18.648 19.000 0.067 0.000 0.818 202 A HN 0.533 nan 8.150 nan 0.000 0.443 203 K N -0.635 119.790 120.400 0.042 0.000 2.097 203 K HA -0.097 4.227 4.320 0.007 0.000 0.205 203 K C 2.299 178.931 176.600 0.053 0.000 1.050 203 K CA 1.333 57.639 56.287 0.031 0.000 0.938 203 K CB -0.168 32.341 32.500 0.016 0.000 0.718 203 K HN 0.400 nan 8.250 nan 0.000 0.442 204 R N 0.742 121.278 120.500 0.061 0.000 2.081 204 R HA -0.079 4.265 4.340 0.007 0.000 0.235 204 R C 2.339 178.684 176.300 0.075 0.000 1.131 204 R CA 1.140 57.272 56.100 0.053 0.000 0.960 204 R CB -0.421 29.908 30.300 0.048 0.000 0.856 204 R HN 0.136 nan 8.270 nan 0.000 0.436 205 L N 0.224 121.534 121.223 0.145 0.000 2.079 205 L HA -0.191 4.153 4.340 0.007 0.000 0.210 205 L C 2.277 179.284 176.870 0.227 0.000 1.081 205 L CA 1.214 56.183 54.840 0.215 0.000 0.752 205 L CB -0.241 42.056 42.059 0.398 0.000 0.896 205 L HN 0.150 nan 8.230 nan 0.000 0.433 206 S N -0.739 115.117 115.700 0.261 0.000 2.414 206 S HA 0.106 4.580 4.470 0.007 0.000 0.227 206 S C 0.962 175.609 174.600 0.078 0.000 1.022 206 S CA 0.599 58.951 58.200 0.255 0.000 0.958 206 S CB -0.073 63.243 63.200 0.194 0.000 0.797 206 S HN 0.424 nan 8.310 nan 0.000 0.493 210 T N -0.957 113.425 114.554 -0.287 0.000 2.859 210 T HA 0.750 5.104 4.350 0.007 0.000 0.281 210 T C 1.284 175.842 174.700 -0.236 0.000 1.005 210 T CA -0.075 61.797 62.100 -0.380 0.000 1.025 210 T CB 1.838 70.318 68.868 -0.646 0.000 0.977 210 T HN 0.607 nan 8.240 nan 0.000 0.458 211 A N 2.641 125.335 122.820 -0.210 0.000 1.898 211 A HA 0.460 4.784 4.320 0.007 0.000 0.216 211 A C 1.662 179.181 177.584 -0.108 0.000 1.181 211 A CA 0.842 52.797 52.037 -0.137 0.000 0.620 211 A CB -1.085 17.844 19.000 -0.119 0.000 0.819 211 A HN 1.375 nan 8.150 nan 0.000 0.442 212 A N 0.446 123.199 122.820 -0.111 0.000 2.450 212 A HA 0.469 4.793 4.320 0.007 0.000 0.255 212 A C -0.957 176.605 177.584 -0.037 0.000 1.096 212 A CA -0.844 51.156 52.037 -0.062 0.000 0.778 212 A CB 0.141 19.112 19.000 -0.049 0.000 1.031 212 A HN 0.300 nan 8.150 nan 0.000 0.494 213 P HA -0.049 nan 4.420 nan 0.000 0.233 213 P C -0.034 177.263 177.300 -0.005 0.000 1.167 213 P CA 1.137 64.227 63.100 -0.017 0.000 0.770 213 P CB 0.187 31.884 31.700 -0.006 0.000 0.837 214 D N -1.792 118.629 120.400 0.036 0.000 2.571 214 D HA 0.036 4.680 4.640 0.007 0.000 0.239 214 D C -0.038 176.288 176.300 0.043 0.000 1.267 214 D CA -1.100 52.930 54.000 0.051 0.000 0.823 214 D CB -1.234 39.663 40.800 0.163 0.000 1.056 214 D HN 0.012 nan 8.370 nan 0.000 0.494 215 F N 2.324 122.163 119.950 -0.185 0.000 2.572 215 F HA 0.284 4.814 4.527 0.005 0.000 0.370 215 F C 0.279 175.835 175.800 -0.408 0.000 1.103 215 F CA 0.145 57.961 58.000 -0.306 0.000 1.286 215 F CB 0.529 39.335 39.000 -0.322 0.000 1.105 215 F HN -0.235 nan 8.300 nan 0.000 0.583 216 R N 4.997 124.799 120.500 -1.164 0.000 2.628 216 R HA 0.466 4.810 4.340 0.007 0.000 0.288 216 R C -1.578 174.048 176.300 -1.123 0.000 0.980 216 R CA -0.996 54.452 56.100 -1.087 0.000 0.891 216 R CB 1.728 31.196 30.300 -1.387 0.000 1.188 216 R HN 0.467 nan 8.270 nan 0.000 0.450 217 V N 3.194 122.719 119.914 -0.649 0.000 2.383 217 V HA 0.215 4.339 4.120 0.007 0.000 0.275 217 V C 0.349 176.555 176.094 0.186 0.000 1.036 217 V CA -0.783 61.387 62.300 -0.217 0.000 0.889 217 V CB 1.696 33.552 31.823 0.055 0.000 0.985 217 V HN 0.392 nan 8.190 nan 0.000 0.459 218 V N 5.439 125.542 119.914 0.315 0.000 2.372 218 V HA 0.136 4.260 4.120 0.007 0.000 0.261 218 V C 0.033 176.548 176.094 0.701 0.000 1.055 218 V CA -0.336 62.346 62.300 0.637 0.000 0.930 218 V CB 0.628 32.782 31.823 0.551 0.000 1.031 218 V HN 0.944 nan 8.190 nan 0.000 0.479 219 W N 6.378 128.006 121.300 0.547 0.000 2.228 219 W HA 0.285 4.950 4.660 0.008 0.000 0.364 219 W C -0.176 176.627 176.519 0.474 0.000 0.917 219 W CA -0.687 56.921 57.345 0.438 0.000 1.513 219 W CB 0.976 30.642 29.460 0.343 0.000 1.494 219 W HN 0.606 nan 8.180 nan 0.000 0.346 220 D N 4.112 124.793 120.400 0.469 0.000 2.494 220 D HA -0.047 4.597 4.640 0.007 0.000 0.217 220 D C 0.107 176.521 176.300 0.190 0.000 1.153 220 D CA 0.106 54.373 54.000 0.445 0.000 0.954 220 D CB -0.094 40.997 40.800 0.484 0.000 1.034 220 D HN 0.121 nan 8.370 nan 0.000 0.518 221 N N 2.275 121.088 118.700 0.187 0.000 3.243 221 N HA 0.110 4.854 4.740 0.007 0.000 0.310 221 N C 0.952 176.480 175.510 0.030 0.000 1.313 221 N CA -0.119 52.968 53.050 0.062 0.000 1.204 221 N CB 0.069 38.651 38.487 0.158 0.000 1.483 221 N HN 0.398 nan 8.380 nan 0.000 0.553 222 A N 0.382 123.122 122.820 -0.133 0.000 2.070 222 A HA -0.124 4.200 4.320 0.007 0.000 0.220 222 A C 0.435 177.443 177.584 -0.961 0.000 1.159 222 A CA 1.141 52.880 52.037 -0.497 0.000 0.656 222 A CB -0.319 18.240 19.000 -0.736 0.000 0.800 222 A HN 0.500 nan 8.150 nan 0.000 0.453 223 Y N -1.356 118.806 120.300 -0.230 0.000 2.734 223 Y HA 0.503 5.057 4.550 0.007 0.000 0.278 223 Y C 1.877 177.880 175.900 0.172 0.000 1.108 223 Y CA -0.566 57.337 58.100 -0.329 0.000 1.211 223 Y CB -0.518 37.965 38.460 0.038 0.000 1.182 223 Y HN 0.250 nan 8.280 nan 0.000 0.547 224 A N 0.340 123.315 122.820 0.259 0.000 1.986 224 A HA -0.158 4.166 4.320 0.007 0.000 0.220 224 A C 1.619 179.434 177.584 0.384 0.000 1.171 224 A CA 2.501 54.706 52.037 0.281 0.000 0.640 224 A CB -0.597 18.550 19.000 0.246 0.000 0.811 224 A HN 0.400 nan 8.150 nan 0.000 0.451 225 V N -4.777 115.523 119.914 0.644 0.000 3.166 225 V HA 0.342 4.466 4.120 0.007 0.000 0.332 225 V C 0.030 176.437 176.094 0.523 0.000 1.434 225 V CA -0.373 62.250 62.300 0.539 0.000 1.121 225 V CB -1.139 30.857 31.823 0.290 0.000 1.062 225 V HN 0.423 nan 8.190 nan 0.000 0.489 226 H N 1.161 120.518 119.070 0.478 0.000 2.557 226 H HA 0.526 5.087 4.556 0.007 0.000 0.236 226 H C 0.842 176.218 175.328 0.081 0.000 1.676 226 H CA 0.232 56.494 56.048 0.356 0.000 1.197 226 H CB 0.084 30.144 29.762 0.496 0.000 1.604 226 H HN 0.389 nan 8.280 nan 0.000 0.509 227 T N 0.335 114.918 114.554 0.049 0.000 2.918 227 T HA 0.117 4.471 4.350 0.007 0.000 0.302 227 T C 1.241 175.743 174.700 -0.329 0.000 1.045 227 T CA -0.341 61.607 62.100 -0.254 0.000 1.114 227 T CB 0.474 69.106 68.868 -0.393 0.000 0.965 227 T HN 0.559 nan 8.240 nan 0.000 0.540 228 L N 3.568 124.526 121.223 -0.441 0.000 2.607 228 L HA 0.201 4.545 4.340 0.007 0.000 0.228 228 L C 2.181 178.895 176.870 -0.260 0.000 1.123 228 L CA 0.394 55.004 54.840 -0.383 0.000 0.890 228 L CB 0.129 41.846 42.059 -0.569 0.000 1.103 228 L HN 0.876 nan 8.230 nan 0.000 0.468 229 T N -7.088 107.323 114.554 -0.239 0.000 3.004 229 T HA 0.122 4.475 4.350 0.007 0.000 0.266 229 T C 0.520 175.124 174.700 -0.160 0.000 0.986 229 T CA 0.077 62.078 62.100 -0.165 0.000 0.902 229 T CB 0.428 69.221 68.868 -0.125 0.000 1.118 229 T HN 0.096 nan 8.240 nan 0.000 0.522 230 D N 0.576 120.825 120.400 -0.251 0.000 2.911 230 D HA -0.141 4.503 4.640 0.007 0.000 0.199 230 D C 0.034 176.162 176.300 -0.286 0.000 1.041 230 D CA 1.253 55.080 54.000 -0.289 0.000 1.013 230 D CB -1.264 39.471 40.800 -0.109 0.000 1.093 230 D HN 0.767 nan 8.370 nan 0.000 0.431 231 E N -0.038 120.026 120.200 -0.227 0.000 2.167 231 E HA 0.321 4.675 4.350 0.007 0.000 0.284 231 E C -0.397 176.097 176.600 -0.178 0.000 1.016 231 E CA -0.417 55.923 56.400 -0.101 0.000 0.817 231 E CB 0.431 30.123 29.700 -0.014 0.000 1.080 231 E HN -0.114 nan 8.360 nan 0.000 0.397 232 F N 5.692 125.686 119.950 0.073 0.000 2.412 232 F HA 0.268 4.799 4.527 0.007 0.000 0.348 232 F C -1.341 174.511 175.800 0.086 0.000 1.102 232 F CA -1.655 56.402 58.000 0.094 0.000 1.196 232 F CB 0.514 39.538 39.000 0.041 0.000 1.144 232 F HN 0.400 nan 8.300 nan 0.000 0.541 233 P HA 0.215 nan 4.420 nan 0.000 0.274 233 P C -0.613 176.730 177.300 0.072 0.000 1.237 233 P CA -0.345 62.800 63.100 0.076 0.000 0.793 233 P CB 0.368 31.966 31.700 -0.170 0.000 0.977 234 E N 1.025 121.246 120.200 0.035 0.000 2.452 234 E HA 0.212 4.566 4.350 0.007 0.000 0.261 234 E C -0.220 176.403 176.600 0.038 0.000 0.987 234 E CA -0.315 56.106 56.400 0.035 0.000 0.926 234 E CB -0.222 29.495 29.700 0.029 0.000 0.934 234 E HN 0.347 nan 8.360 nan 0.000 0.452 235 V N 4.680 124.618 119.914 0.042 0.000 2.294 235 V HA 0.254 4.378 4.120 0.007 0.000 0.272 235 V C 0.371 176.499 176.094 0.055 0.000 1.027 235 V CA -0.455 61.882 62.300 0.063 0.000 0.823 235 V CB 0.292 32.136 31.823 0.036 0.000 1.030 235 V HN 0.754 nan 8.190 nan 0.000 0.457 236 I N 3.655 124.285 120.570 0.100 0.000 2.598 236 I HA 0.064 4.238 4.170 0.007 0.000 0.284 236 I C 0.700 176.788 176.117 -0.047 0.000 1.140 236 I CA 0.172 61.496 61.300 0.039 0.000 1.420 236 I CB 0.501 38.557 38.000 0.093 0.000 1.387 236 I HN 0.551 nan 8.210 nan 0.000 0.553 237 D N 6.944 127.280 120.400 -0.108 0.000 2.508 237 D HA 0.029 4.673 4.640 0.007 0.000 0.224 237 D C 0.787 176.904 176.300 -0.304 0.000 1.171 237 D CA -0.095 53.811 54.000 -0.156 0.000 1.006 237 D CB 0.445 41.182 40.800 -0.105 0.000 1.073 237 D HN 0.411 nan 8.370 nan 0.000 0.513 238 I N 3.278 123.527 120.570 -0.534 0.000 2.315 238 I HA -0.209 3.965 4.170 0.007 0.000 0.248 238 I C 1.947 177.608 176.117 -0.761 0.000 1.117 238 I CA 0.980 61.686 61.300 -0.990 0.000 1.404 238 I CB 0.157 36.959 38.000 -1.997 0.000 1.071 238 I HN 0.229 nan 8.210 nan 0.000 0.419 239 V N 0.821 120.475 119.914 -0.433 0.000 2.343 239 V HA -0.220 3.904 4.120 0.007 0.000 0.247 239 V C 2.576 178.608 176.094 -0.103 0.000 1.051 239 V CA 1.972 64.176 62.300 -0.161 0.000 1.036 239 V CB -1.773 29.998 31.823 -0.087 0.000 0.654 239 V HN 0.574 nan 8.190 nan 0.000 0.451 240 G N -0.442 108.279 108.800 -0.132 0.000 2.418 240 G HA2 -0.201 3.763 3.960 0.007 0.000 0.217 240 G HA3 -0.201 3.763 3.960 0.007 0.000 0.217 240 G C 1.597 176.446 174.900 -0.086 0.000 1.158 240 G CA 0.830 45.877 45.100 -0.089 0.000 0.771 240 G HN 0.450 nan 8.290 nan 0.000 0.545 241 L N 0.670 121.805 121.223 -0.147 0.000 2.046 241 L HA -0.011 4.333 4.340 0.007 0.000 0.208 241 L C 3.172 180.032 176.870 -0.018 0.000 1.077 241 L CA 1.049 55.821 54.840 -0.112 0.000 0.747 241 L CB -0.666 41.276 42.059 -0.195 0.000 0.896 241 L HN 0.349 nan 8.230 nan 0.000 0.432 242 G N -0.461 108.372 108.800 0.055 0.000 2.418 242 G HA2 -0.308 3.656 3.960 0.007 0.000 0.217 242 G HA3 -0.308 3.656 3.960 0.007 0.000 0.217 242 G C 1.442 176.387 174.900 0.075 0.000 1.158 242 G CA 0.838 46.061 45.100 0.205 0.000 0.771 242 G HN 0.465 nan 8.290 nan 0.000 0.545 243 E N 0.589 120.811 120.200 0.037 0.000 2.051 243 E HA -0.072 4.282 4.350 0.007 0.000 0.192 243 E C 2.722 179.323 176.600 0.001 0.000 0.991 243 E CA 1.126 57.533 56.400 0.011 0.000 0.799 243 E CB -0.309 29.390 29.700 -0.001 0.000 0.748 243 E HN 0.320 nan 8.360 nan 0.000 0.449 244 A N 0.906 123.723 122.820 -0.006 0.000 1.972 244 A HA -0.036 4.288 4.320 0.007 0.000 0.219 244 A C 2.261 179.841 177.584 -0.005 0.000 1.169 244 A CA 1.601 53.632 52.037 -0.010 0.000 0.635 244 A CB -0.528 18.460 19.000 -0.018 0.000 0.810 244 A HN 0.406 nan 8.150 nan 0.000 0.446 245 A N -1.899 120.923 122.820 0.004 0.000 2.238 245 A HA 0.412 4.736 4.320 0.007 0.000 0.208 245 A C 1.769 179.349 177.584 -0.006 0.000 1.177 245 A CA 1.169 53.208 52.037 0.003 0.000 0.804 245 A CB -0.864 18.147 19.000 0.018 0.000 0.823 245 A HN 1.867 nan 8.150 nan 0.000 0.482 246 G N -0.480 108.316 108.800 -0.006 0.000 2.136 246 G HA2 -0.215 3.749 3.960 0.007 0.000 0.242 246 G HA3 -0.215 3.749 3.960 0.007 0.000 0.242 246 G C -0.133 174.753 174.900 -0.023 0.000 0.989 246 G CA 0.202 45.293 45.100 -0.014 0.000 0.682 246 G HN 0.466 nan 8.290 nan 0.000 0.522 247 N N 0.545 119.234 118.700 -0.018 0.000 2.818 247 N HA 0.258 5.002 4.740 0.007 0.000 0.301 247 N C -1.594 173.900 175.510 -0.027 0.000 1.821 247 N CA -0.818 52.206 53.050 -0.042 0.000 0.930 247 N CB 1.538 39.982 38.487 -0.072 0.000 1.263 247 N HN 0.219 nan 8.380 nan 0.000 0.487 248 P HA -0.050 nan 4.420 nan 0.000 0.220 248 P C 0.479 177.782 177.300 0.005 0.000 1.148 248 P CA 1.126 64.232 63.100 0.010 0.000 0.803 248 P CB 0.502 32.205 31.700 0.004 0.000 0.782 249 N N -0.562 118.113 118.700 -0.042 0.000 2.322 249 N HA 0.030 4.774 4.740 0.007 0.000 0.194 249 N C 1.714 177.115 175.510 -0.181 0.000 1.126 249 N CA 0.062 53.071 53.050 -0.067 0.000 0.845 249 N CB -0.516 37.929 38.487 -0.071 0.000 0.976 249 N HN 0.199 nan 8.380 nan 0.000 0.475 250 R N -0.096 120.261 120.500 -0.237 0.000 2.092 250 R HA 0.028 4.372 4.340 0.007 0.000 0.231 250 R C -0.318 175.605 176.300 -0.629 0.000 1.119 250 R CA 0.970 56.775 56.100 -0.493 0.000 0.970 250 R CB 0.057 29.939 30.300 -0.698 0.000 0.864 250 R HN -0.066 nan 8.270 nan 0.000 0.440 251 F N -0.132 119.746 119.950 -0.120 0.000 2.415 251 F HA 0.266 4.796 4.527 0.006 0.000 0.348 251 F C -0.453 175.422 175.800 0.125 0.000 1.119 251 F CA -0.885 57.093 58.000 -0.036 0.000 1.069 251 F CB 1.061 40.002 39.000 -0.098 0.000 1.124 251 F HN -0.047 nan 8.300 nan 0.000 0.472 252 W N 3.665 125.158 121.300 0.321 0.000 2.282 252 W HA 0.671 5.335 4.660 0.006 0.000 0.322 252 W C -0.340 176.312 176.519 0.221 0.000 1.011 252 W CA -1.590 55.963 57.345 0.348 0.000 1.392 252 W CB 1.012 30.771 29.460 0.499 0.000 1.215 252 W HN 0.510 nan 8.180 nan 0.000 0.394 253 A N 4.113 127.056 122.820 0.205 0.000 2.312 253 A HA 0.926 5.250 4.320 0.007 0.000 0.326 253 A C -1.447 176.038 177.584 -0.165 0.000 1.172 253 A CA -0.260 51.912 52.037 0.225 0.000 0.821 253 A CB 0.884 20.027 19.000 0.238 0.000 1.166 253 A HN 0.372 nan 8.150 nan 0.000 0.493 254 F N -0.245 119.987 119.950 0.469 0.000 2.599 254 F HA 0.800 5.331 4.527 0.007 0.000 0.311 254 F C 0.520 176.507 175.800 0.312 0.000 1.076 254 F CA -0.248 57.966 58.000 0.357 0.000 0.937 254 F CB 2.764 41.916 39.000 0.252 0.000 1.282 254 F HN 0.675 nan 8.300 nan 0.000 0.460 255 T N -0.033 114.814 114.554 0.488 0.000 2.711 255 T HA 0.707 5.061 4.350 0.007 0.000 0.302 255 T C -1.523 173.406 174.700 0.383 0.000 1.373 255 T CA -0.270 62.062 62.100 0.387 0.000 1.000 255 T CB 1.513 70.621 68.868 0.401 0.000 1.483 255 T HN 1.044 nan 8.240 nan 0.000 0.499 256 S N -0.671 115.222 115.700 0.321 0.000 2.611 256 S HA 0.503 4.977 4.470 0.007 0.000 0.268 256 S C 0.276 175.035 174.600 0.265 0.000 1.156 256 S CA 0.350 58.678 58.200 0.213 0.000 0.817 256 S CB 1.007 64.246 63.200 0.064 0.000 1.122 256 S HN 1.227 nan 8.310 nan 0.000 0.466 257 T N -0.846 113.808 114.554 0.166 0.000 3.186 257 T HA 0.292 4.646 4.350 0.007 0.000 0.257 257 T C 1.297 176.136 174.700 0.231 0.000 1.029 257 T CA 0.531 62.806 62.100 0.292 0.000 0.916 257 T CB -0.471 68.612 68.868 0.358 0.000 1.041 257 T HN 0.436 nan 8.240 nan 0.000 0.562 258 S N 2.157 117.929 115.700 0.120 0.000 2.400 258 S HA -0.026 4.448 4.470 0.007 0.000 0.232 258 S C 1.435 176.081 174.600 0.077 0.000 1.025 258 S CA 1.026 59.267 58.200 0.069 0.000 0.993 258 S CB -0.165 63.031 63.200 -0.006 0.000 0.808 258 S HN 0.621 nan 8.310 nan 0.000 0.478 259 K N 0.133 120.590 120.400 0.095 0.000 2.576 259 K HA 0.403 4.727 4.320 0.007 0.000 0.209 259 K C 0.458 177.111 176.600 0.087 0.000 1.049 259 K CA -0.014 56.311 56.287 0.063 0.000 1.140 259 K CB 0.350 32.786 32.500 -0.108 0.000 0.871 259 K HN 0.332 nan 8.250 nan 0.000 0.479 260 I N -0.904 119.808 120.570 0.238 0.000 3.873 260 I HA -0.064 4.110 4.170 0.007 0.000 0.284 260 I C 1.815 178.290 176.117 0.598 0.000 1.186 260 I CA 0.521 62.067 61.300 0.410 0.000 1.362 260 I CB 0.573 38.903 38.000 0.551 0.000 1.432 260 I HN 0.147 nan 8.210 nan 0.000 0.454 261 T N -0.719 114.102 114.554 0.445 0.000 3.571 261 T HA 0.418 4.772 4.350 0.007 0.000 0.217 261 T C 0.319 175.123 174.700 0.173 0.000 0.925 261 T CA -0.033 62.241 62.100 0.290 0.000 1.376 261 T CB -0.159 68.829 68.868 0.200 0.000 1.375 261 T HN -0.042 nan 8.240 nan 0.000 0.404 262 L N 1.584 122.898 121.223 0.151 0.000 2.409 262 L HA 0.742 5.086 4.340 0.007 0.000 0.272 262 L C -0.634 176.283 176.870 0.079 0.000 0.980 262 L CA -1.484 53.407 54.840 0.085 0.000 0.826 262 L CB 2.031 44.117 42.059 0.046 0.000 1.268 262 L HN 0.542 nan 8.230 nan 0.000 0.407 263 A N 2.053 124.906 122.820 0.054 0.000 2.437 263 A HA 0.589 4.913 4.320 0.007 0.000 0.303 263 A C 1.044 178.636 177.584 0.013 0.000 1.324 263 A CA 0.584 52.640 52.037 0.030 0.000 0.983 263 A CB -0.272 18.743 19.000 0.025 0.000 1.142 263 A HN 1.143 nan 8.150 nan 0.000 0.541 264 G N 0.822 109.623 108.800 0.002 0.000 2.184 264 G HA2 0.142 4.106 3.960 0.007 0.000 0.206 264 G HA3 0.142 4.106 3.960 0.007 0.000 0.206 264 G C 0.550 175.444 174.900 -0.011 0.000 0.995 264 G CA 0.301 45.394 45.100 -0.012 0.000 0.651 264 G HN 2.087 nan 8.290 nan 0.000 0.511 265 A N -0.281 122.543 122.820 0.008 0.000 2.592 265 A HA 0.772 5.096 4.320 0.007 0.000 0.290 265 A C 1.166 178.787 177.584 0.061 0.000 0.998 265 A CA 1.165 53.215 52.037 0.021 0.000 0.983 265 A CB 0.009 19.023 19.000 0.024 0.000 1.240 265 A HN 1.624 nan 8.150 nan 0.000 0.535 266 G N -0.675 108.133 108.800 0.012 0.000 2.630 266 G HA2 0.517 4.481 3.960 0.007 0.000 0.223 266 G HA3 0.517 4.481 3.960 0.007 0.000 0.223 266 G C -0.601 174.087 174.900 -0.354 0.000 1.434 266 G CA -0.250 44.802 45.100 -0.080 0.000 1.057 266 G HN 0.433 nan 8.290 nan 0.000 0.570 267 V N 0.226 119.838 119.914 -0.503 0.000 2.656 267 V HA 0.544 4.668 4.120 0.007 0.000 0.307 267 V C 0.084 175.794 176.094 -0.640 0.000 1.051 267 V CA -0.679 61.258 62.300 -0.605 0.000 0.893 267 V CB 1.545 32.909 31.823 -0.764 0.000 0.999 267 V HN 0.993 nan 8.190 nan 0.000 0.426 268 S N 3.473 118.800 115.700 -0.621 0.000 2.651 268 S HA 0.877 5.351 4.470 0.007 0.000 0.291 268 S C -1.056 173.060 174.600 -0.806 0.000 1.141 268 S CA -0.510 57.405 58.200 -0.474 0.000 1.027 268 S CB 1.408 64.499 63.200 -0.182 0.000 1.043 268 S HN 0.356 nan 8.310 nan 0.000 0.530 269 F N 0.726 120.683 119.950 0.012 0.000 2.578 269 F HA 0.642 5.173 4.527 0.006 0.000 0.311 269 F C -0.836 175.089 175.800 0.209 0.000 1.094 269 F CA -1.064 56.974 58.000 0.063 0.000 0.923 269 F CB 1.924 40.923 39.000 -0.001 0.000 1.230 269 F HN 0.648 nan 8.300 nan 0.000 0.450 270 F N 4.247 124.260 119.950 0.105 0.000 2.499 270 F HA 0.737 5.268 4.527 0.007 0.000 0.333 270 F C -1.967 173.775 175.800 -0.097 0.000 1.138 270 F CA -1.880 56.021 58.000 -0.165 0.000 0.945 270 F CB 1.097 39.927 39.000 -0.283 0.000 1.181 270 F HN 0.224 nan 8.300 nan 0.000 0.435 271 L N 5.333 126.510 121.223 -0.077 0.000 2.313 271 L HA 0.771 5.115 4.340 0.007 0.000 0.283 271 L C 0.071 176.788 176.870 -0.255 0.000 1.013 271 L CA -0.110 54.647 54.840 -0.137 0.000 0.816 271 L CB 1.793 43.858 42.059 0.011 0.000 1.236 271 L HN 0.754 nan 8.230 nan 0.000 0.419 272 T N 0.084 114.461 114.554 -0.295 0.000 2.718 272 T HA 0.463 4.817 4.350 0.007 0.000 0.306 272 T C -0.682 173.963 174.700 -0.092 0.000 1.485 272 T CA -0.194 61.798 62.100 -0.179 0.000 0.997 272 T CB 1.094 69.782 68.868 -0.300 0.000 1.504 272 T HN 0.646 nan 8.240 nan 0.000 0.497 273 S N 1.098 116.798 115.700 -0.000 0.000 2.596 273 S HA 0.518 4.992 4.470 0.007 0.000 0.260 273 S C 1.855 176.470 174.600 0.025 0.000 1.336 273 S CA 0.150 58.361 58.200 0.017 0.000 0.993 273 S CB 0.462 63.684 63.200 0.038 0.000 0.923 273 S HN 1.151 nan 8.310 nan 0.000 0.567 274 A N 0.944 123.781 122.820 0.029 0.000 1.908 274 A HA -0.119 4.205 4.320 0.007 0.000 0.218 274 A C 2.142 179.773 177.584 0.078 0.000 1.181 274 A CA 1.781 53.844 52.037 0.044 0.000 0.627 274 A CB -1.155 17.865 19.000 0.034 0.000 0.818 274 A HN 0.958 nan 8.150 nan 0.000 0.445 275 E N -0.320 119.929 120.200 0.082 0.000 2.072 275 E HA -0.164 4.190 4.350 0.007 0.000 0.191 275 E C 1.787 178.507 176.600 0.199 0.000 0.985 275 E CA 1.075 57.542 56.400 0.113 0.000 0.801 275 E CB -0.196 29.549 29.700 0.074 0.000 0.750 275 E HN 0.545 nan 8.360 nan 0.000 0.452 276 N N 0.822 119.645 118.700 0.206 0.000 2.188 276 N HA -0.103 4.641 4.740 0.007 0.000 0.184 276 N C 1.631 177.400 175.510 0.432 0.000 1.018 276 N CA 0.880 54.152 53.050 0.369 0.000 0.858 276 N CB -0.138 38.570 38.487 0.368 0.000 0.989 276 N HN 0.119 nan 8.380 nan 0.000 0.426 277 R N 0.842 121.468 120.500 0.210 0.000 2.081 277 R HA -0.056 4.288 4.340 0.007 0.000 0.235 277 R C 2.104 178.564 176.300 0.266 0.000 1.131 277 R CA 1.059 57.268 56.100 0.182 0.000 0.960 277 R CB -0.159 30.176 30.300 0.059 0.000 0.856 277 R HN 0.265 nan 8.270 nan 0.000 0.436 278 K N 0.189 120.718 120.400 0.215 0.000 2.057 278 K HA -0.220 4.104 4.320 0.007 0.000 0.207 278 K C 1.926 178.641 176.600 0.191 0.000 1.049 278 K CA 1.601 57.985 56.287 0.162 0.000 0.931 278 K CB -0.240 32.332 32.500 0.120 0.000 0.714 278 K HN 0.207 nan 8.250 nan 0.000 0.440 279 W N 0.684 122.053 121.300 0.115 0.000 2.355 279 W HA -0.285 4.379 4.660 0.006 0.000 0.309 279 W C 1.964 178.602 176.519 0.197 0.000 1.206 279 W CA 1.912 59.330 57.345 0.121 0.000 1.284 279 W CB -0.626 28.973 29.460 0.231 0.000 1.145 279 W HN 0.222 nan 8.180 nan 0.000 0.502 280 Y N 1.768 122.220 120.300 0.253 0.000 2.114 280 Y HA -0.253 4.301 4.550 0.007 0.000 0.284 280 Y C 2.897 178.818 175.900 0.035 0.000 1.143 280 Y CA 3.443 61.625 58.100 0.137 0.000 1.135 280 Y CB -1.026 37.730 38.460 0.493 0.000 0.980 280 Y HN 0.040 nan 8.280 nan 0.000 0.499 281 T N -2.534 112.011 114.554 -0.015 0.000 2.915 281 T HA -0.041 4.313 4.350 0.007 0.000 0.269 281 T C 2.190 176.724 174.700 -0.275 0.000 1.071 281 T CA 0.985 62.994 62.100 -0.151 0.000 1.132 281 T CB -1.271 67.618 68.868 0.035 0.000 0.878 281 T HN 0.415 nan 8.240 nan 0.000 0.479 282 G N 0.918 109.530 108.800 -0.313 0.000 2.446 282 G HA2 -0.232 3.732 3.960 0.007 0.000 0.217 282 G HA3 -0.232 3.732 3.960 0.007 0.000 0.217 282 G C 1.600 176.117 174.900 -0.639 0.000 1.168 282 G CA 0.741 45.578 45.100 -0.439 0.000 0.771 282 G HN 0.561 nan 8.290 nan 0.000 0.551 283 H N 0.595 119.198 119.070 -0.778 0.000 2.363 283 H HA 0.123 4.683 4.556 0.007 0.000 0.301 283 H C 2.956 177.685 175.328 -0.999 0.000 1.074 283 H CA 1.057 56.421 56.048 -1.141 0.000 1.354 283 H CB -0.443 28.223 29.762 -1.826 0.000 1.397 283 H HN 0.375 nan 8.280 nan 0.000 0.516 284 A N 0.770 123.175 122.820 -0.693 0.000 1.972 284 A HA -0.094 4.230 4.320 0.007 0.000 0.219 284 A C 2.736 180.160 177.584 -0.266 0.000 1.169 284 A CA 1.520 53.316 52.037 -0.402 0.000 0.635 284 A CB -0.995 17.714 19.000 -0.485 0.000 0.810 284 A HN 0.456 nan 8.150 nan 0.000 0.446 285 G N -0.583 108.047 108.800 -0.284 0.000 2.534 285 G HA2 -0.009 3.955 3.960 0.007 0.000 0.217 285 G HA3 -0.009 3.955 3.960 0.007 0.000 0.217 285 G C 1.248 176.026 174.900 -0.203 0.000 1.128 285 G CA 0.882 45.859 45.100 -0.205 0.000 0.784 285 G HN 0.396 nan 8.290 nan 0.000 0.542 286 I N 0.312 120.727 120.570 -0.259 0.000 2.480 286 I HA 0.056 4.230 4.170 0.007 0.000 0.251 286 I C 2.511 178.534 176.117 -0.158 0.000 1.124 286 I CA 0.611 61.782 61.300 -0.215 0.000 1.444 286 I CB -0.784 37.059 38.000 -0.262 0.000 1.098 286 I HN 0.187 nan 8.210 nan 0.000 0.428 287 R N 0.915 121.315 120.500 -0.167 0.000 2.148 287 R HA 0.007 4.351 4.340 0.007 0.000 0.227 287 R C 0.871 177.149 176.300 -0.037 0.000 1.103 287 R CA 1.222 57.287 56.100 -0.058 0.000 0.983 287 R CB 0.199 30.517 30.300 0.030 0.000 0.874 287 R HN 0.444 nan 8.270 nan 0.000 0.451 288 G N -1.660 107.100 108.800 -0.067 0.000 2.428 288 G HA2 0.177 4.141 3.960 0.007 0.000 0.304 288 G HA3 0.177 4.141 3.960 0.007 0.000 0.304 288 G C -0.167 174.680 174.900 -0.089 0.000 1.303 288 G CA -0.631 44.432 45.100 -0.062 0.000 0.825 288 G HN 0.021 nan 8.290 nan 0.000 0.484 289 I N 0.936 121.445 120.570 -0.101 0.000 3.226 289 I HA 0.414 4.588 4.170 0.007 0.000 0.277 289 I C 1.320 177.412 176.117 -0.042 0.000 1.243 289 I CA 1.368 62.587 61.300 -0.135 0.000 1.459 289 I CB 0.099 37.904 38.000 -0.324 0.000 1.093 289 I HN 1.037 nan 8.210 nan 0.000 0.453 290 G N 0.966 109.768 108.800 0.004 0.000 2.359 290 G HA2 0.084 4.048 3.960 0.007 0.000 0.314 290 G HA3 0.084 4.048 3.960 0.007 0.000 0.314 290 G C -2.970 171.966 174.900 0.060 0.000 1.364 290 G CA -0.994 44.129 45.100 0.037 0.000 0.978 290 G HN -0.148 nan 8.290 nan 0.000 0.615 291 P HA 0.291 nan 4.420 nan 0.000 0.277 291 P C -0.615 176.711 177.300 0.043 0.000 1.271 291 P CA -0.682 62.446 63.100 0.047 0.000 0.795 291 P CB 0.710 32.433 31.700 0.039 0.000 1.101 292 N N 0.795 119.508 118.700 0.022 0.000 2.402 292 N HA 0.002 4.746 4.740 0.007 0.000 0.259 292 N C 0.697 176.221 175.510 0.024 0.000 1.167 292 N CA 0.204 53.268 53.050 0.022 0.000 0.949 292 N CB 0.022 38.513 38.487 0.007 0.000 1.212 292 N HN 0.226 nan 8.380 nan 0.000 0.493 293 K N 1.994 122.420 120.400 0.044 0.000 2.296 293 K HA 0.002 4.326 4.320 0.007 0.000 0.200 293 K C 1.517 178.159 176.600 0.068 0.000 1.048 293 K CA 0.549 56.870 56.287 0.057 0.000 0.966 293 K CB 0.365 32.907 32.500 0.070 0.000 0.754 293 K HN 0.271 nan 8.250 nan 0.000 0.466 294 V N 1.897 121.847 119.914 0.060 0.000 2.307 294 V HA -0.246 3.878 4.120 0.007 0.000 0.245 294 V C 2.023 178.167 176.094 0.083 0.000 1.045 294 V CA 1.854 64.197 62.300 0.070 0.000 1.024 294 V CB -0.540 31.312 31.823 0.049 0.000 0.651 294 V HN 0.362 nan 8.190 nan 0.000 0.449 295 N N -0.085 118.659 118.700 0.072 0.000 2.244 295 N HA -0.171 4.573 4.740 0.007 0.000 0.183 295 N C 1.919 177.532 175.510 0.171 0.000 1.016 295 N CA 1.397 54.517 53.050 0.117 0.000 0.866 295 N CB -0.148 38.380 38.487 0.069 0.000 0.980 295 N HN 0.568 nan 8.380 nan 0.000 0.430 296 Q N -0.528 119.322 119.800 0.083 0.000 2.050 296 Q HA -0.135 4.209 4.340 0.007 0.000 0.202 296 Q C 1.861 177.968 176.000 0.179 0.000 0.980 296 Q CA 1.122 56.981 55.803 0.094 0.000 0.840 296 Q CB -0.192 28.576 28.738 0.049 0.000 0.898 296 Q HN 0.308 nan 8.270 nan 0.000 0.424 297 L N 0.699 122.010 121.223 0.148 0.000 2.083 297 L HA -0.111 4.233 4.340 0.007 0.000 0.209 297 L C 2.184 179.144 176.870 0.150 0.000 1.083 297 L CA 1.859 56.787 54.840 0.147 0.000 0.752 297 L CB -0.758 41.374 42.059 0.120 0.000 0.899 297 L HN 0.136 nan 8.230 nan 0.000 0.433 298 A N -1.155 121.747 122.820 0.137 0.000 1.892 298 A HA -0.308 4.016 4.320 0.007 0.000 0.218 298 A C 2.142 179.759 177.584 0.056 0.000 1.188 298 A CA 2.166 54.249 52.037 0.078 0.000 0.631 298 A CB -1.059 17.965 19.000 0.040 0.000 0.822 298 A HN 0.642 nan 8.150 nan 0.000 0.447 299 H N -0.558 118.548 119.070 0.061 0.000 2.353 299 H HA 0.094 4.654 4.556 0.007 0.000 0.300 299 H C 2.447 177.915 175.328 0.233 0.000 1.090 299 H CA 1.600 57.696 56.048 0.080 0.000 1.327 299 H CB -0.238 29.623 29.762 0.166 0.000 1.383 299 H HN 0.516 nan 8.280 nan 0.000 0.508 300 A N 0.969 124.018 122.820 0.383 0.000 1.933 300 A HA -0.178 4.146 4.320 0.007 0.000 0.218 300 A C 2.251 179.988 177.584 0.256 0.000 1.175 300 A CA 1.379 53.634 52.037 0.364 0.000 0.628 300 A CB -0.159 19.007 19.000 0.276 0.000 0.814 300 A HN 0.202 nan 8.150 nan 0.000 0.444 301 R N -1.789 118.815 120.500 0.175 0.000 2.092 301 R HA -0.113 4.231 4.340 0.007 0.000 0.231 301 R C 2.028 178.392 176.300 0.107 0.000 1.119 301 R CA 1.552 57.723 56.100 0.118 0.000 0.970 301 R CB -1.073 29.278 30.300 0.086 0.000 0.864 301 R HN 0.733 nan 8.270 nan 0.000 0.440 302 Y N 0.783 121.037 120.300 -0.077 0.000 2.145 302 Y HA -0.223 4.331 4.550 0.006 0.000 0.286 302 Y C 1.895 177.738 175.900 -0.095 0.000 1.145 302 Y CA 1.499 59.484 58.100 -0.191 0.000 1.148 302 Y CB -0.417 37.770 38.460 -0.456 0.000 0.981 302 Y HN -0.138 nan 8.280 nan 0.000 0.507 303 F N -0.569 119.420 119.950 0.065 0.000 2.187 303 F HA 0.160 4.691 4.527 0.006 0.000 0.295 303 F C 2.533 178.315 175.800 -0.030 0.000 1.091 303 F CA 1.324 59.309 58.000 -0.024 0.000 1.308 303 F CB -0.941 38.168 39.000 0.181 0.000 1.030 303 F HN 0.238 nan 8.300 nan 0.000 0.487 304 G N -0.055 108.881 108.800 0.227 0.000 2.990 304 G HA2 -0.335 3.629 3.960 0.007 0.000 0.225 304 G HA3 -0.335 3.629 3.960 0.007 0.000 0.225 304 G C -0.086 174.887 174.900 0.123 0.000 1.304 304 G CA 0.743 45.922 45.100 0.132 0.000 0.816 304 G HN 0.557 nan 8.290 nan 0.000 0.528 305 D N -1.926 118.533 120.400 0.097 0.000 2.692 305 D HA 0.736 5.380 4.640 0.007 0.000 0.303 305 D C 1.019 177.275 176.300 -0.073 0.000 1.278 305 D CA 0.610 54.622 54.000 0.021 0.000 0.852 305 D CB 0.592 41.386 40.800 -0.011 0.000 1.375 305 D HN 1.089 nan 8.370 nan 0.000 0.453 306 A N -0.342 122.383 122.820 -0.158 0.000 1.933 306 A HA -0.160 4.164 4.320 0.007 0.000 0.218 306 A C 1.851 179.261 177.584 -0.289 0.000 1.175 306 A CA 2.289 54.142 52.037 -0.306 0.000 0.628 306 A CB -0.941 17.872 19.000 -0.311 0.000 0.814 306 A HN 0.625 nan 8.150 nan 0.000 0.444 307 E N 0.253 120.338 120.200 -0.193 0.000 2.153 307 E HA -0.055 4.299 4.350 0.007 0.000 0.194 307 E C 1.930 178.449 176.600 -0.135 0.000 0.988 307 E CA 1.490 57.787 56.400 -0.172 0.000 0.811 307 E CB -0.827 28.803 29.700 -0.116 0.000 0.746 307 E HN 0.401 nan 8.360 nan 0.000 0.466 308 G N -0.056 108.692 108.800 -0.085 0.000 2.422 308 G HA2 -0.204 3.760 3.960 0.007 0.000 0.218 308 G HA3 -0.204 3.760 3.960 0.007 0.000 0.218 308 G C 1.678 176.586 174.900 0.013 0.000 1.146 308 G CA 1.015 46.104 45.100 -0.018 0.000 0.769 308 G HN 0.258 nan 8.290 nan 0.000 0.547 309 V N 0.827 120.643 119.914 -0.163 0.000 2.295 309 V HA -0.186 3.938 4.120 0.007 0.000 0.246 309 V C 2.900 178.908 176.094 -0.142 0.000 1.049 309 V CA 1.943 64.054 62.300 -0.314 0.000 1.024 309 V CB -0.519 30.839 31.823 -0.774 0.000 0.648 309 V HN 0.316 nan 8.190 nan 0.000 0.447 310 R N 0.356 120.712 120.500 -0.239 0.000 2.091 310 R HA -0.149 4.195 4.340 0.007 0.000 0.238 310 R C 2.464 178.787 176.300 0.038 0.000 1.136 310 R CA 1.544 57.515 56.100 -0.215 0.000 0.959 310 R CB -0.713 29.281 30.300 -0.510 0.000 0.856 310 R HN 0.543 nan 8.270 nan 0.000 0.437 311 A N 1.252 124.062 122.820 -0.016 0.000 1.933 311 A HA -0.058 4.266 4.320 0.007 0.000 0.218 311 A C 1.520 179.100 177.584 -0.005 0.000 1.175 311 A CA 0.897 52.931 52.037 -0.004 0.000 0.628 311 A CB -0.433 18.541 19.000 -0.043 0.000 0.814 311 A HN 0.058 nan 8.150 nan 0.000 0.444 315 K N 0.662 120.960 120.400 -0.169 0.000 2.057 315 K HA -0.021 4.303 4.320 0.007 0.000 0.206 315 K C 1.525 178.027 176.600 -0.163 0.000 1.050 315 K CA 1.152 57.192 56.287 -0.411 0.000 0.935 315 K CB -0.110 31.753 32.500 -1.061 0.000 0.715 315 K HN 0.238 nan 8.250 nan 0.000 0.439 316 H N 0.535 119.677 119.070 0.120 0.000 2.352 316 H HA -0.083 4.478 4.556 0.007 0.000 0.299 316 H C 2.160 177.556 175.328 0.113 0.000 1.097 316 H CA 1.538 57.748 56.048 0.270 0.000 1.311 316 H CB -0.258 29.665 29.762 0.268 0.000 1.377 316 H HN 0.262 nan 8.280 nan 0.000 0.504 317 A N 1.296 124.198 122.820 0.137 0.000 1.883 317 A HA -0.133 4.191 4.320 0.007 0.000 0.217 317 A C 2.725 180.315 177.584 0.010 0.000 1.186 317 A CA 2.005 54.045 52.037 0.005 0.000 0.624 317 A CB -0.896 18.061 19.000 -0.072 0.000 0.822 317 A HN 0.447 nan 8.150 nan 0.000 0.444 318 A N -1.062 121.771 122.820 0.023 0.000 1.972 318 A HA -0.055 4.269 4.320 0.007 0.000 0.219 318 A C 2.439 180.066 177.584 0.072 0.000 1.169 318 A CA 2.100 54.152 52.037 0.026 0.000 0.635 318 A CB -0.740 18.263 19.000 0.005 0.000 0.810 318 A HN 0.575 nan 8.150 nan 0.000 0.446 319 S N -0.758 115.027 115.700 0.142 0.000 2.371 319 S HA 0.005 4.479 4.470 0.007 0.000 0.224 319 S C 1.863 176.523 174.600 0.101 0.000 1.029 319 S CA 1.223 59.519 58.200 0.160 0.000 0.978 319 S CB -0.333 63.032 63.200 0.275 0.000 0.833 319 S HN 0.491 nan 8.310 nan 0.000 0.466 320 L N 0.914 122.192 121.223 0.092 0.000 2.162 320 L HA 0.193 4.537 4.340 0.007 0.000 0.205 320 L C 2.934 179.878 176.870 0.122 0.000 1.086 320 L CA 0.829 55.719 54.840 0.083 0.000 0.778 320 L CB -0.646 41.416 42.059 0.005 0.000 0.928 320 L HN 0.371 nan 8.230 nan 0.000 0.446 321 A N 1.059 123.892 122.820 0.021 0.000 1.917 321 A HA -0.141 4.183 4.320 0.007 0.000 0.219 321 A C -0.157 177.467 177.584 0.067 0.000 1.182 321 A CA 1.833 53.868 52.037 -0.002 0.000 0.633 321 A CB -1.832 17.135 19.000 -0.055 0.000 0.819 321 A HN 0.284 nan 8.150 nan 0.000 0.448 322 P HA -0.108 nan 4.420 nan 0.000 0.221 322 P C 1.028 178.353 177.300 0.041 0.000 1.150 322 P CA 1.265 64.389 63.100 0.040 0.000 0.800 322 P CB -0.082 31.634 31.700 0.026 0.000 0.787 323 K N -1.075 119.356 120.400 0.051 0.000 2.025 323 K HA -0.075 4.249 4.320 0.007 0.000 0.207 323 K C 2.061 178.632 176.600 -0.048 0.000 1.049 323 K CA 1.248 57.523 56.287 -0.020 0.000 0.933 323 K CB -0.628 31.836 32.500 -0.061 0.000 0.714 323 K HN 0.069 nan 8.250 nan 0.000 0.438 324 F N 1.891 121.778 119.950 -0.106 0.000 2.134 324 F HA -0.206 4.325 4.527 0.006 0.000 0.299 324 F C 2.266 178.024 175.800 -0.070 0.000 1.097 324 F CA 1.334 59.273 58.000 -0.101 0.000 1.264 324 F CB -0.674 38.256 39.000 -0.117 0.000 1.001 324 F HN 0.109 nan 8.300 nan 0.000 0.479 325 N N 0.508 119.287 118.700 0.131 0.000 2.104 325 N HA -0.223 4.521 4.740 0.007 0.000 0.190 325 N C 1.801 177.323 175.510 0.020 0.000 1.024 325 N CA 1.312 54.402 53.050 0.067 0.000 0.853 325 N CB -0.149 38.366 38.487 0.047 0.000 1.008 325 N HN -0.022 nan 8.380 nan 0.000 0.424 326 K N 0.090 120.487 120.400 -0.006 0.000 2.057 326 K HA 0.021 4.345 4.320 0.007 0.000 0.207 326 K C 1.751 178.308 176.600 -0.071 0.000 1.049 326 K CA 1.043 57.309 56.287 -0.034 0.000 0.931 326 K CB -0.658 31.818 32.500 -0.041 0.000 0.714 326 K HN 0.058 nan 8.250 nan 0.000 0.440 327 V N 1.199 121.049 119.914 -0.106 0.000 2.287 327 V HA -0.257 3.867 4.120 0.007 0.000 0.248 327 V C 2.335 178.315 176.094 -0.190 0.000 1.053 327 V CA 1.947 64.148 62.300 -0.165 0.000 1.027 327 V CB -0.461 31.227 31.823 -0.225 0.000 0.646 327 V HN 0.279 nan 8.190 nan 0.000 0.447 328 L N -0.459 120.694 121.223 -0.117 0.000 2.046 328 L HA -0.199 4.145 4.340 0.007 0.000 0.208 328 L C 2.574 179.408 176.870 -0.059 0.000 1.077 328 L CA 1.668 56.453 54.840 -0.091 0.000 0.747 328 L CB -0.654 41.453 42.059 0.080 0.000 0.896 328 L HN 0.382 nan 8.230 nan 0.000 0.432 329 E N 0.060 120.244 120.200 -0.027 0.000 2.077 329 E HA -0.218 4.136 4.350 0.007 0.000 0.193 329 E C 2.202 178.781 176.600 -0.036 0.000 0.989 329 E CA 1.059 57.456 56.400 -0.006 0.000 0.800 329 E CB 0.051 29.751 29.700 -0.000 0.000 0.746 329 E HN 0.390 nan 8.360 nan 0.000 0.452 330 I N 0.768 121.287 120.570 -0.085 0.000 2.353 330 I HA -0.185 3.989 4.170 0.007 0.000 0.248 330 I C 2.342 178.370 176.117 -0.148 0.000 1.119 330 I CA 0.975 62.221 61.300 -0.090 0.000 1.417 330 I CB -0.870 37.075 38.000 -0.092 0.000 1.078 330 I HN 0.166 nan 8.210 nan 0.000 0.421 331 L N 0.465 121.497 121.223 -0.319 0.000 2.012 331 L HA -0.248 4.096 4.340 0.007 0.000 0.210 331 L C 2.320 179.027 176.870 -0.271 0.000 1.073 331 L CA 1.425 55.904 54.840 -0.602 0.000 0.748 331 L CB -0.663 40.502 42.059 -1.490 0.000 0.891 331 L HN 0.197 nan 8.230 nan 0.000 0.431 332 D N -0.688 119.695 120.400 -0.029 0.000 2.092 332 D HA -0.204 4.440 4.640 0.007 0.000 0.193 332 D C 2.359 178.739 176.300 0.133 0.000 0.994 332 D CA 1.769 55.898 54.000 0.215 0.000 0.828 332 D CB -0.240 40.668 40.800 0.180 0.000 0.963 332 D HN 0.140 nan 8.370 nan 0.000 0.450 333 S N -0.340 115.399 115.700 0.066 0.000 2.356 333 S HA -0.129 4.345 4.470 0.007 0.000 0.223 333 S C 1.872 176.527 174.600 0.091 0.000 1.032 333 S CA 0.995 59.233 58.200 0.064 0.000 1.005 333 S CB 0.117 63.341 63.200 0.040 0.000 0.867 333 S HN 0.063 nan 8.310 nan 0.000 0.449 334 R N 0.223 120.776 120.500 0.088 0.000 2.127 334 R HA 0.277 4.621 4.340 0.007 0.000 0.217 334 R C 2.078 178.531 176.300 0.255 0.000 1.074 334 R CA 0.736 56.926 56.100 0.151 0.000 0.991 334 R CB -0.613 29.743 30.300 0.092 0.000 0.895 334 R HN 0.450 nan 8.270 nan 0.000 0.450 335 L N -0.957 120.397 121.223 0.218 0.000 2.577 335 L HA 0.285 4.629 4.340 0.007 0.000 0.225 335 L C 2.327 179.401 176.870 0.341 0.000 1.053 335 L CA 0.450 55.480 54.840 0.317 0.000 0.866 335 L CB -0.370 41.844 42.059 0.258 0.000 1.132 335 L HN -0.020 nan 8.230 nan 0.000 0.486 336 A N 1.493 124.508 122.820 0.325 0.000 1.908 336 A HA -0.240 4.084 4.320 0.007 0.000 0.218 336 A C 2.126 179.764 177.584 0.091 0.000 1.181 336 A CA 2.017 54.213 52.037 0.265 0.000 0.627 336 A CB -0.532 18.616 19.000 0.246 0.000 0.818 336 A HN 0.619 nan 8.150 nan 0.000 0.445 337 E N -1.863 118.324 120.200 -0.021 0.000 2.338 337 E HA -0.195 4.159 4.350 0.007 0.000 0.197 337 E C 1.203 177.649 176.600 -0.258 0.000 1.007 337 E CA 1.199 57.488 56.400 -0.184 0.000 0.849 337 E CB -0.386 29.114 29.700 -0.334 0.000 0.774 337 E HN 0.747 nan 8.360 nan 0.000 0.506 338 Y N 0.546 120.867 120.300 0.035 0.000 2.478 338 Y HA 0.290 4.843 4.550 0.005 0.000 0.261 338 Y C 1.750 177.601 175.900 -0.081 0.000 1.127 338 Y CA 0.340 58.404 58.100 -0.059 0.000 1.288 338 Y CB 0.631 39.044 38.460 -0.078 0.000 1.084 338 Y HN 0.201 nan 8.280 nan 0.000 0.530 339 G N 0.673 109.533 108.800 0.099 0.000 2.221 339 G HA2 -0.295 3.669 3.960 0.007 0.000 0.265 339 G HA3 -0.295 3.669 3.960 0.007 0.000 0.265 339 G C 0.880 175.820 174.900 0.065 0.000 1.041 339 G CA 0.702 45.831 45.100 0.048 0.000 0.807 339 G HN 0.520 nan 8.290 nan 0.000 0.502 340 V N -4.384 115.602 119.914 0.120 0.000 3.471 340 V HA 0.764 4.888 4.120 0.007 0.000 0.258 340 V C 1.058 177.224 176.094 0.121 0.000 1.192 340 V CA 1.292 63.660 62.300 0.113 0.000 1.116 340 V CB 0.189 32.074 31.823 0.102 0.000 0.792 340 V HN 1.900 nan 8.190 nan 0.000 0.459 341 A N -0.016 122.910 122.820 0.177 0.000 2.572 341 A HA 0.895 5.219 4.320 0.007 0.000 0.295 341 A C -1.370 176.325 177.584 0.184 0.000 1.072 341 A CA -0.725 51.454 52.037 0.236 0.000 0.691 341 A CB 2.014 21.232 19.000 0.363 0.000 1.291 341 A HN 0.374 nan 8.150 nan 0.000 0.404 342 Q N -0.375 119.521 119.800 0.160 0.000 2.397 342 Q HA 0.748 5.092 4.340 0.007 0.000 0.275 342 Q C -1.234 174.875 176.000 0.183 0.000 1.090 342 Q CA -0.155 55.611 55.803 -0.061 0.000 0.809 342 Q CB 2.121 30.821 28.738 -0.064 0.000 1.362 342 Q HN 0.856 nan 8.270 nan 0.000 0.431 343 W N -1.276 120.060 121.300 0.059 0.000 3.118 343 W HA 0.723 5.384 4.660 0.002 0.000 0.328 343 W C -0.702 175.858 176.519 0.069 0.000 1.239 343 W CA -1.166 56.212 57.345 0.055 0.000 1.176 343 W CB 0.140 29.627 29.460 0.046 0.000 1.433 343 W HN 0.625 nan 8.180 nan 0.000 0.562 344 T N -0.874 113.850 114.554 0.282 0.000 2.868 344 T HA 0.541 4.895 4.350 0.007 0.000 0.292 344 T C -0.706 174.166 174.700 0.286 0.000 1.028 344 T CA -0.452 61.767 62.100 0.198 0.000 1.059 344 T CB 1.360 70.265 68.868 0.062 0.000 0.991 344 T HN 0.698 nan 8.240 nan 0.000 0.531 345 V N 3.986 124.029 119.914 0.215 0.000 2.383 345 V HA 0.354 4.478 4.120 0.007 0.000 0.264 345 V C -1.964 174.208 176.094 0.129 0.000 1.001 345 V CA -1.309 61.112 62.300 0.202 0.000 0.828 345 V CB 0.445 32.372 31.823 0.174 0.000 1.069 345 V HN 0.919 nan 8.190 nan 0.000 0.451 346 P HA 0.453 nan 4.420 nan 0.000 0.281 346 P C 0.312 177.525 177.300 -0.144 0.000 1.249 346 P CA -0.446 62.652 63.100 -0.003 0.000 0.810 346 P CB 2.389 34.062 31.700 -0.045 0.000 1.008 347 A N 0.991 123.727 122.820 -0.140 0.000 2.275 347 A HA 0.535 4.859 4.320 0.007 0.000 0.212 347 A C 0.904 178.041 177.584 -0.744 0.000 1.201 347 A CA 0.828 52.721 52.037 -0.240 0.000 0.843 347 A CB -0.482 18.547 19.000 0.048 0.000 0.873 347 A HN 0.804 nan 8.150 nan 0.000 0.492 348 G N -3.450 104.607 108.800 -1.239 0.000 2.430 348 G HA2 0.593 4.557 3.960 0.007 0.000 0.300 348 G HA3 0.593 4.557 3.960 0.007 0.000 0.300 348 G C 0.142 174.393 174.900 -1.081 0.000 1.330 348 G CA 0.175 44.180 45.100 -1.825 0.000 0.813 348 G HN 1.749 nan 8.290 nan 0.000 0.487 349 G N -1.558 106.876 108.800 -0.611 0.000 2.642 349 G HA2 0.020 3.984 3.960 0.007 0.000 0.231 349 G HA3 0.020 3.984 3.960 0.007 0.000 0.231 349 G C -0.002 174.726 174.900 -0.288 0.000 1.338 349 G CA 0.681 45.535 45.100 -0.410 0.000 0.883 349 G HN 1.419 nan 8.290 nan 0.000 0.570 350 Y N -0.276 119.662 120.300 -0.604 0.000 2.500 350 Y HA 0.583 5.136 4.550 0.006 0.000 0.246 350 Y C 0.548 175.875 175.900 -0.954 0.000 1.146 350 Y CA -0.242 57.456 58.100 -0.670 0.000 1.230 350 Y CB 0.513 38.418 38.460 -0.925 0.000 1.214 350 Y HN 0.409 nan 8.280 nan 0.000 0.526 351 F N -0.665 119.389 119.950 0.175 0.000 2.626 351 F HA 0.567 5.099 4.527 0.008 0.000 0.311 351 F C -0.757 175.108 175.800 0.108 0.000 1.088 351 F CA -1.664 56.365 58.000 0.049 0.000 0.949 351 F CB 1.386 40.369 39.000 -0.028 0.000 1.322 351 F HN -0.455 nan 8.300 nan 0.000 0.461 352 I N 1.106 121.791 120.570 0.191 0.000 2.433 352 I HA 0.367 4.541 4.170 0.007 0.000 0.292 352 I C -0.452 175.738 176.117 0.122 0.000 1.001 352 I CA -0.594 60.795 61.300 0.147 0.000 1.119 352 I CB 1.992 40.033 38.000 0.068 0.000 1.289 352 I HN 0.476 nan 8.210 nan 0.000 0.438 353 S N 6.667 122.428 115.700 0.103 0.000 2.429 353 S HA 0.571 5.045 4.470 0.007 0.000 0.302 353 S C -0.880 173.804 174.600 0.140 0.000 1.115 353 S CA -0.533 57.712 58.200 0.074 0.000 1.095 353 S CB 0.625 63.819 63.200 -0.009 0.000 0.987 353 S HN 0.417 nan 8.310 nan 0.000 0.474 354 L N 5.232 126.536 121.223 0.135 0.000 2.305 354 L HA 0.647 4.991 4.340 0.007 0.000 0.284 354 L C -1.301 175.657 176.870 0.148 0.000 1.013 354 L CA -0.154 54.795 54.840 0.182 0.000 0.819 354 L CB 1.603 43.732 42.059 0.117 0.000 1.227 354 L HN 0.499 nan 8.230 nan 0.000 0.417 355 D N 4.665 125.165 120.400 0.167 0.000 2.256 355 D HA 0.490 5.134 4.640 0.007 0.000 0.240 355 D C 0.025 176.390 176.300 0.108 0.000 1.062 355 D CA -0.025 54.045 54.000 0.116 0.000 0.832 355 D CB 2.129 42.991 40.800 0.103 0.000 1.135 355 D HN 0.443 nan 8.370 nan 0.000 0.484 356 V N -0.527 119.421 119.914 0.057 0.000 3.369 356 V HA 0.534 4.658 4.120 0.007 0.000 0.301 356 V C 0.382 176.459 176.094 -0.028 0.000 1.184 356 V CA -0.851 61.467 62.300 0.030 0.000 1.013 356 V CB 0.699 32.525 31.823 0.005 0.000 1.230 356 V HN 0.213 nan 8.190 nan 0.000 0.464 357 V N 2.338 122.202 119.914 -0.083 0.000 2.557 357 V HA 0.153 4.277 4.120 0.007 0.000 0.301 357 V C -2.045 173.901 176.094 -0.247 0.000 1.026 357 V CA -0.364 61.827 62.300 -0.182 0.000 1.137 357 V CB -0.006 31.618 31.823 -0.332 0.000 0.917 357 V HN 0.863 nan 8.190 nan 0.000 0.484 358 P HA 0.216 nan 4.420 nan 0.000 0.265 358 P C 0.918 178.068 177.300 -0.249 0.000 1.193 358 P CA 1.361 64.363 63.100 -0.162 0.000 0.765 358 P CB 0.602 32.252 31.700 -0.082 0.000 0.823 359 G N 2.205 110.905 108.800 -0.167 0.000 2.175 359 G HA2 -0.256 3.708 3.960 0.007 0.000 0.244 359 G HA3 -0.256 3.708 3.960 0.007 0.000 0.244 359 G C 0.710 175.523 174.900 -0.144 0.000 0.982 359 G CA 0.537 45.560 45.100 -0.128 0.000 0.641 359 G HN 0.672 nan 8.290 nan 0.000 0.527 360 T N -3.111 111.328 114.554 -0.193 0.000 3.003 360 T HA 0.656 5.010 4.350 0.007 0.000 0.261 360 T C 2.262 176.899 174.700 -0.104 0.000 1.003 360 T CA 1.458 63.462 62.100 -0.160 0.000 0.917 360 T CB 0.400 69.133 68.868 -0.225 0.000 1.084 360 T HN 1.300 nan 8.240 nan 0.000 0.522 361 A N 1.938 124.706 122.820 -0.087 0.000 1.902 361 A HA -0.004 4.320 4.320 0.007 0.000 0.217 361 A C 2.646 180.203 177.584 -0.045 0.000 1.181 361 A CA 2.043 54.047 52.037 -0.055 0.000 0.623 361 A CB -1.326 17.649 19.000 -0.043 0.000 0.818 361 A HN 0.539 nan 8.150 nan 0.000 0.443 362 S N -0.783 114.888 115.700 -0.048 0.000 2.370 362 S HA -0.235 4.239 4.470 0.007 0.000 0.226 362 S C 2.245 176.821 174.600 -0.039 0.000 1.033 362 S CA 1.917 60.094 58.200 -0.037 0.000 1.011 362 S CB -0.345 62.833 63.200 -0.037 0.000 0.852 362 S HN 0.560 nan 8.310 nan 0.000 0.457 363 R N 0.916 121.384 120.500 -0.053 0.000 2.075 363 R HA 0.044 4.388 4.340 0.007 0.000 0.232 363 R C 2.037 178.296 176.300 -0.069 0.000 1.126 363 R CA 1.822 57.884 56.100 -0.064 0.000 0.963 363 R CB -1.172 29.082 30.300 -0.078 0.000 0.858 363 R HN 0.356 nan 8.270 nan 0.000 0.435 364 V N 0.902 120.779 119.914 -0.062 0.000 2.287 364 V HA -0.235 3.889 4.120 0.007 0.000 0.248 364 V C 2.373 178.455 176.094 -0.021 0.000 1.053 364 V CA 2.033 64.304 62.300 -0.048 0.000 1.027 364 V CB -1.048 30.754 31.823 -0.035 0.000 0.646 364 V HN 0.537 nan 8.190 nan 0.000 0.447 365 A N -0.478 122.334 122.820 -0.015 0.000 1.933 365 A HA -0.273 4.051 4.320 0.007 0.000 0.218 365 A C 2.302 179.892 177.584 0.008 0.000 1.175 365 A CA 1.994 54.032 52.037 0.001 0.000 0.628 365 A CB -0.489 18.511 19.000 0.001 0.000 0.814 365 A HN 0.656 nan 8.150 nan 0.000 0.444 366 E N -0.066 120.132 120.200 -0.004 0.000 2.051 366 E HA -0.163 4.191 4.350 0.007 0.000 0.192 366 E C 1.950 178.566 176.600 0.027 0.000 0.991 366 E CA 1.129 57.532 56.400 0.005 0.000 0.799 366 E CB -0.236 29.456 29.700 -0.013 0.000 0.748 366 E HN 0.609 nan 8.360 nan 0.000 0.449 367 L N 0.574 121.791 121.223 -0.010 0.000 2.042 367 L HA -0.196 4.148 4.340 0.007 0.000 0.210 367 L C 2.738 179.736 176.870 0.212 0.000 1.076 367 L CA 1.212 56.057 54.840 0.009 0.000 0.749 367 L CB -0.530 41.377 42.059 -0.253 0.000 0.893 367 L HN 0.245 nan 8.230 nan 0.000 0.432 368 A N 0.011 122.905 122.820 0.122 0.000 1.902 368 A HA -0.273 4.051 4.320 0.007 0.000 0.217 368 A C 2.401 180.044 177.584 0.098 0.000 1.181 368 A CA 2.081 54.190 52.037 0.121 0.000 0.623 368 A CB -0.490 18.547 19.000 0.062 0.000 0.818 368 A HN 0.353 nan 8.150 nan 0.000 0.443 369 K N -0.121 120.323 120.400 0.074 0.000 2.057 369 K HA -0.200 4.124 4.320 0.007 0.000 0.207 369 K C 1.869 178.509 176.600 0.067 0.000 1.049 369 K CA 1.707 58.026 56.287 0.054 0.000 0.931 369 K CB -0.217 32.306 32.500 0.038 0.000 0.714 369 K HN 0.630 nan 8.250 nan 0.000 0.440 370 E N -0.258 120.011 120.200 0.115 0.000 2.118 370 E HA -0.178 4.176 4.350 0.007 0.000 0.195 370 E C 1.472 178.109 176.600 0.062 0.000 0.992 370 E CA 1.121 57.596 56.400 0.125 0.000 0.804 370 E CB -0.069 29.776 29.700 0.242 0.000 0.741 370 E HN 0.411 nan 8.360 nan 0.000 0.458 371 A N 0.133 122.996 122.820 0.071 0.000 2.302 371 A HA 0.331 4.655 4.320 0.007 0.000 0.219 371 A C 1.478 179.043 177.584 -0.031 0.000 1.243 371 A CA 0.610 52.614 52.037 -0.056 0.000 0.856 371 A CB -0.247 18.709 19.000 -0.074 0.000 0.893 371 A HN 0.301 nan 8.150 nan 0.000 0.491 372 G N -0.731 108.068 108.800 -0.002 0.000 2.147 372 G HA2 -0.219 3.745 3.960 0.007 0.000 0.244 372 G HA3 -0.219 3.745 3.960 0.007 0.000 0.244 372 G C -0.052 174.846 174.900 -0.003 0.000 1.005 372 G CA 0.387 45.483 45.100 -0.008 0.000 0.713 372 G HN 0.535 nan 8.290 nan 0.000 0.515 373 I N 1.052 121.629 120.570 0.010 0.000 2.382 373 I HA 0.595 4.769 4.170 0.007 0.000 0.285 373 I C 0.639 176.764 176.117 0.014 0.000 1.007 373 I CA -0.729 60.575 61.300 0.008 0.000 1.142 373 I CB 1.832 39.839 38.000 0.011 0.000 1.289 373 I HN 0.250 nan 8.210 nan 0.000 0.453 374 A N 8.173 130.998 122.820 0.008 0.000 2.354 374 A HA 0.694 5.018 4.320 0.007 0.000 0.281 374 A C -0.444 177.147 177.584 0.011 0.000 1.174 374 A CA -0.086 51.957 52.037 0.010 0.000 0.828 374 A CB 0.237 19.242 19.000 0.008 0.000 1.099 374 A HN 0.709 nan 8.150 nan 0.000 0.516 375 L N 1.905 123.136 121.223 0.014 0.000 2.333 375 L HA 0.426 4.770 4.340 0.007 0.000 0.269 375 L C 0.450 177.331 176.870 0.017 0.000 1.010 375 L CA -0.851 53.997 54.840 0.015 0.000 0.818 375 L CB 2.158 44.225 42.059 0.013 0.000 1.306 375 L HN 0.689 nan 8.230 nan 0.000 0.430 376 T N 0.869 115.435 114.554 0.020 0.000 2.940 376 T HA 0.165 4.519 4.350 0.007 0.000 0.309 376 T C 0.564 175.275 174.700 0.018 0.000 1.056 376 T CA -0.246 61.865 62.100 0.018 0.000 1.137 376 T CB 0.870 69.747 68.868 0.015 0.000 0.976 376 T HN 0.732 nan 8.240 nan 0.000 0.547 377 G N 0.728 109.538 108.800 0.017 0.000 2.636 377 G HA2 0.460 4.424 3.960 0.007 0.000 0.246 377 G HA3 0.460 4.424 3.960 0.007 0.000 0.246 377 G C 0.220 175.134 174.900 0.024 0.000 1.216 377 G CA -0.577 44.532 45.100 0.016 0.000 0.854 377 G HN 1.063 nan 8.290 nan 0.000 0.572 378 A N -0.468 122.358 122.820 0.010 0.000 2.540 378 A HA 0.509 4.833 4.320 0.007 0.000 0.239 378 A C 1.681 179.274 177.584 0.015 0.000 1.061 378 A CA 1.265 53.303 52.037 0.002 0.000 0.758 378 A CB -0.349 18.634 19.000 -0.028 0.000 0.991 378 A HN 2.620 nan 8.150 nan 0.000 0.502 379 G N 1.341 110.161 108.800 0.033 0.000 2.176 379 G HA2 -0.273 3.691 3.960 0.007 0.000 0.253 379 G HA3 -0.273 3.691 3.960 0.007 0.000 0.253 379 G C 1.214 176.252 174.900 0.231 0.000 0.979 379 G CA 0.855 46.004 45.100 0.082 0.000 0.641 379 G HN 1.089 nan 8.290 nan 0.000 0.530 380 S N -0.006 115.796 115.700 0.169 0.000 2.481 380 S HA 0.108 4.582 4.470 0.007 0.000 0.231 380 S C 2.059 176.748 174.600 0.148 0.000 0.996 380 S CA 1.319 59.594 58.200 0.125 0.000 0.942 380 S CB -0.078 63.152 63.200 0.050 0.000 0.768 380 S HN 0.568 nan 8.310 nan 0.000 0.520 381 S N 0.720 116.548 115.700 0.213 0.000 2.660 381 S HA 0.293 4.767 4.470 0.007 0.000 0.227 381 S C -0.659 173.949 174.600 0.013 0.000 0.948 381 S CA -0.148 58.089 58.200 0.062 0.000 0.948 381 S CB -0.016 63.135 63.200 -0.082 0.000 0.779 381 S HN 0.397 nan 8.310 nan 0.000 0.487 382 Y N 0.611 121.056 120.300 0.243 0.000 2.536 382 Y HA 0.450 5.014 4.550 0.024 0.000 0.347 382 Y C -2.774 173.137 175.900 0.018 0.000 1.000 382 Y CA -3.063 55.111 58.100 0.123 0.000 1.051 382 Y CB 0.563 39.047 38.460 0.040 0.000 1.259 382 Y HN -0.105 nan 8.280 nan 0.000 0.468 383 P HA 0.111 nan 4.420 nan 0.000 0.265 383 P C -0.112 177.198 177.300 0.016 0.000 1.193 383 P CA 0.562 63.531 63.100 -0.219 0.000 0.765 383 P CB 0.334 31.830 31.700 -0.340 0.000 0.823 384 L N 1.107 122.362 121.223 0.054 0.000 4.232 384 L HA -0.331 4.013 4.340 0.007 0.000 0.415 384 L C 0.543 177.449 176.870 0.060 0.000 1.168 384 L CA 0.342 55.214 54.840 0.052 0.000 0.966 384 L CB -1.817 40.263 42.059 0.035 0.000 2.052 384 L HN 0.608 nan 8.230 nan 0.000 0.887 385 R N -1.412 119.148 120.500 0.100 0.000 3.641 385 R HA -0.198 4.146 4.340 0.007 0.000 0.286 385 R C 0.141 176.477 176.300 0.060 0.000 1.153 385 R CA 1.287 57.447 56.100 0.100 0.000 0.775 385 R CB -1.499 28.837 30.300 0.059 0.000 1.215 385 R HN 0.618 nan 8.270 nan 0.000 0.474 386 Q N 0.841 120.677 119.800 0.061 0.000 2.462 386 Q HA 0.156 4.500 4.340 0.007 0.000 0.247 386 Q C -0.934 174.983 176.000 -0.139 0.000 1.044 386 Q CA -0.609 55.181 55.803 -0.021 0.000 0.803 386 Q CB 1.459 30.195 28.738 -0.002 0.000 1.190 386 Q HN 0.043 nan 8.270 nan 0.000 0.507 387 D N 3.930 124.117 120.400 -0.355 0.000 2.347 387 D HA 0.138 4.782 4.640 0.007 0.000 0.235 387 D C -1.517 174.561 176.300 -0.370 0.000 1.149 387 D CA -2.231 51.304 54.000 -0.776 0.000 0.850 387 D CB 1.366 41.620 40.800 -0.912 0.000 1.061 387 D HN 0.218 nan 8.370 nan 0.000 0.487 388 P HA -0.071 nan 4.420 nan 0.000 0.225 388 P C 0.355 177.591 177.300 -0.106 0.000 1.148 388 P CA 0.852 63.877 63.100 -0.124 0.000 0.779 388 P CB 0.448 32.112 31.700 -0.060 0.000 0.780 389 E N -1.093 119.026 120.200 -0.135 0.000 2.472 389 E HA 0.017 4.371 4.350 0.007 0.000 0.196 389 E C 0.154 176.690 176.600 -0.107 0.000 1.033 389 E CA -0.273 56.072 56.400 -0.092 0.000 0.886 389 E CB -0.416 29.248 29.700 -0.060 0.000 0.944 389 E HN 0.023 nan 8.360 nan 0.000 0.492 390 N N 1.708 120.320 118.700 -0.146 0.000 2.688 390 N HA -0.234 4.510 4.740 0.007 0.000 0.258 390 N C 0.299 175.747 175.510 -0.104 0.000 1.016 390 N CA 1.291 54.266 53.050 -0.125 0.000 0.747 390 N CB -0.721 37.709 38.487 -0.095 0.000 0.895 390 N HN 0.483 nan 8.380 nan 0.000 0.543 391 K N -1.717 118.627 120.400 -0.092 0.000 2.511 391 K HA 0.106 4.430 4.320 0.007 0.000 0.209 391 K C 0.314 176.915 176.600 0.002 0.000 1.301 391 K CA -0.452 55.806 56.287 -0.048 0.000 0.967 391 K CB 0.219 32.701 32.500 -0.030 0.000 1.109 391 K HN 0.213 nan 8.250 nan 0.000 0.561 392 N N 1.554 120.267 118.700 0.022 0.000 2.456 392 N HA 0.306 5.050 4.740 0.007 0.000 0.288 392 N C -1.233 174.331 175.510 0.090 0.000 1.059 392 N CA -0.326 52.787 53.050 0.106 0.000 0.946 392 N CB 0.944 39.587 38.487 0.260 0.000 1.150 392 N HN 0.125 nan 8.380 nan 0.000 0.479 393 L N 2.104 123.377 121.223 0.084 0.000 2.422 393 L HA 0.488 4.832 4.340 0.007 0.000 0.264 393 L C -0.033 176.870 176.870 0.056 0.000 0.984 393 L CA -0.834 54.042 54.840 0.060 0.000 0.819 393 L CB 2.611 44.693 42.059 0.039 0.000 1.330 393 L HN 0.452 nan 8.230 nan 0.000 0.410 394 R N 2.912 123.433 120.500 0.035 0.000 2.338 394 R HA 0.678 5.022 4.340 0.007 0.000 0.317 394 R C -1.583 174.750 176.300 0.055 0.000 0.968 394 R CA -0.586 55.528 56.100 0.023 0.000 0.849 394 R CB 1.082 31.340 30.300 -0.070 0.000 1.128 394 R HN 0.586 nan 8.270 nan 0.000 0.448 395 L N 3.445 124.714 121.223 0.076 0.000 2.295 395 L HA 0.561 4.905 4.340 0.007 0.000 0.285 395 L C -0.137 176.786 176.870 0.088 0.000 1.035 395 L CA -0.813 54.048 54.840 0.036 0.000 0.806 395 L CB 1.934 43.963 42.059 -0.050 0.000 1.214 395 L HN 0.703 nan 8.230 nan 0.000 0.426 396 A N 4.392 127.239 122.820 0.046 0.000 2.508 396 A HA 0.606 4.930 4.320 0.007 0.000 0.336 396 A C -2.118 175.342 177.584 -0.207 0.000 1.360 396 A CA -1.228 50.803 52.037 -0.011 0.000 0.841 396 A CB 0.407 19.510 19.000 0.172 0.000 1.136 396 A HN 0.522 nan 8.150 nan 0.000 0.489 397 P HA -0.064 nan 4.420 nan 0.000 0.236 397 P C 1.574 178.672 177.300 -0.337 0.000 1.177 397 P CA 1.268 64.083 63.100 -0.475 0.000 0.773 397 P CB 0.303 31.453 31.700 -0.916 0.000 0.878 398 S N -0.432 115.085 115.700 -0.305 0.000 2.383 398 S HA -0.127 4.347 4.470 0.007 0.000 0.227 398 S C 1.809 176.357 174.600 -0.086 0.000 1.026 398 S CA 0.844 58.918 58.200 -0.211 0.000 0.981 398 S CB -1.440 61.608 63.200 -0.253 0.000 0.818 398 S HN 0.035 nan 8.310 nan 0.000 0.472 399 L N 2.721 123.913 121.223 -0.052 0.000 2.068 399 L HA 0.342 4.686 4.340 0.007 0.000 0.204 399 L C -2.170 174.682 176.870 -0.030 0.000 1.076 399 L CA 0.647 55.478 54.840 -0.015 0.000 0.753 399 L CB -1.263 40.801 42.059 0.008 0.000 0.910 399 L HN 0.179 nan 8.230 nan 0.000 0.439 400 P HA 0.237 nan 4.420 nan 0.000 0.276 400 P C -2.638 174.636 177.300 -0.044 0.000 1.244 400 P CA -1.653 61.422 63.100 -0.042 0.000 0.801 400 P CB -0.092 31.579 31.700 -0.049 0.000 1.006 401 P HA -0.023 nan 4.420 nan 0.000 0.274 401 P C 0.860 178.139 177.300 -0.036 0.000 1.246 401 P CA -0.077 63.005 63.100 -0.030 0.000 0.795 401 P CB 0.835 32.522 31.700 -0.022 0.000 1.006 402 V N 1.374 121.270 119.914 -0.031 0.000 2.594 402 V HA -0.238 3.886 4.120 0.007 0.000 0.253 402 V C 2.043 178.117 176.094 -0.034 0.000 1.069 402 V CA 2.108 64.387 62.300 -0.036 0.000 1.082 402 V CB -1.163 30.646 31.823 -0.024 0.000 0.680 402 V HN 0.463 nan 8.190 nan 0.000 0.469 403 E N 0.107 120.291 120.200 -0.026 0.000 2.077 403 E HA -0.209 4.145 4.350 0.007 0.000 0.193 403 E C 2.170 178.752 176.600 -0.029 0.000 0.989 403 E CA 1.720 58.105 56.400 -0.024 0.000 0.800 403 E CB -0.212 29.477 29.700 -0.019 0.000 0.746 403 E HN 0.701 nan 8.360 nan 0.000 0.452 404 E N 0.217 120.398 120.200 -0.032 0.000 2.107 404 E HA -0.101 4.253 4.350 0.007 0.000 0.191 404 E C 2.079 178.653 176.600 -0.044 0.000 0.982 404 E CA 0.552 56.931 56.400 -0.035 0.000 0.809 404 E CB -0.088 29.592 29.700 -0.034 0.000 0.756 404 E HN 0.230 nan 8.360 nan 0.000 0.459 405 L N 0.964 122.154 121.223 -0.055 0.000 2.042 405 L HA -0.229 4.115 4.340 0.007 0.000 0.210 405 L C 2.303 179.134 176.870 -0.065 0.000 1.076 405 L CA 1.288 56.085 54.840 -0.072 0.000 0.749 405 L CB -0.411 41.592 42.059 -0.094 0.000 0.893 405 L HN 0.135 nan 8.230 nan 0.000 0.432 406 E N -0.312 119.857 120.200 -0.052 0.000 2.033 406 E HA -0.227 4.127 4.350 0.007 0.000 0.199 406 E C 2.234 178.811 176.600 -0.039 0.000 1.011 406 E CA 1.760 58.134 56.400 -0.043 0.000 0.815 406 E CB -0.184 29.498 29.700 -0.031 0.000 0.755 406 E HN 0.223 nan 8.360 nan 0.000 0.451 407 V N 1.475 121.368 119.914 -0.034 0.000 2.295 407 V HA -0.190 3.934 4.120 0.007 0.000 0.246 407 V C 1.370 177.446 176.094 -0.031 0.000 1.049 407 V CA 1.199 63.481 62.300 -0.030 0.000 1.024 407 V CB -0.765 31.041 31.823 -0.028 0.000 0.648 407 V HN 0.301 nan 8.190 nan 0.000 0.447 411 G N 0.935 109.735 108.800 0.000 0.000 2.402 411 G HA2 -0.149 3.815 3.960 0.007 0.000 0.216 411 G HA3 -0.149 3.815 3.960 0.007 0.000 0.216 411 G C 1.614 176.542 174.900 0.046 0.000 1.162 411 G CA 1.416 46.530 45.100 0.023 0.000 0.777 411 G HN 0.270 nan 8.290 nan 0.000 0.539 412 V N 1.673 121.598 119.914 0.018 0.000 2.332 412 V HA -0.185 3.938 4.120 0.007 0.000 0.248 412 V C 3.340 179.444 176.094 0.017 0.000 1.055 412 V CA 2.083 64.392 62.300 0.015 0.000 1.038 412 V CB -0.887 30.926 31.823 -0.018 0.000 0.651 412 V HN 0.481 nan 8.190 nan 0.000 0.450 413 A N -0.443 122.381 122.820 0.006 0.000 1.902 413 A HA -0.240 4.084 4.320 0.007 0.000 0.217 413 A C 2.399 180.014 177.584 0.052 0.000 1.181 413 A CA 2.523 54.572 52.037 0.020 0.000 0.623 413 A CB -0.994 18.015 19.000 0.014 0.000 0.818 413 A HN 0.502 nan 8.150 nan 0.000 0.443 414 T N -0.630 113.963 114.554 0.066 0.000 2.746 414 T HA -0.197 4.157 4.350 0.007 0.000 0.267 414 T C 1.908 176.665 174.700 0.095 0.000 1.039 414 T CA 1.632 63.786 62.100 0.090 0.000 1.142 414 T CB -0.692 68.245 68.868 0.115 0.000 0.866 414 T HN 0.608 nan 8.240 nan 0.000 0.444 415 C N 0.935 120.295 119.300 0.101 0.000 2.429 415 C HA -0.006 4.458 4.460 0.007 0.000 0.277 415 C C 2.832 177.812 174.990 -0.017 0.000 1.262 415 C CA 0.039 59.076 59.018 0.032 0.000 1.733 415 C CB -1.245 26.529 27.740 0.057 0.000 2.010 415 C HN 0.357 nan 8.230 nan 0.000 0.483 416 V N 1.113 121.032 119.914 0.008 0.000 2.287 416 V HA -0.242 3.881 4.120 0.007 0.000 0.248 416 V C 2.348 178.445 176.094 0.005 0.000 1.053 416 V CA 2.012 64.313 62.300 0.002 0.000 1.027 416 V CB -0.630 31.208 31.823 0.025 0.000 0.646 416 V HN 0.556 nan 8.190 nan 0.000 0.447 417 L N -0.971 120.274 121.223 0.037 0.000 2.093 417 L HA -0.142 4.202 4.340 0.007 0.000 0.208 417 L C 2.394 179.325 176.870 0.101 0.000 1.085 417 L CA 0.981 55.868 54.840 0.078 0.000 0.755 417 L CB -0.522 41.608 42.059 0.119 0.000 0.904 417 L HN 0.342 nan 8.230 nan 0.000 0.435 418 L N 0.253 121.494 121.223 0.029 0.000 2.027 418 L HA -0.109 4.235 4.340 0.007 0.000 0.206 418 L C 2.634 179.459 176.870 -0.076 0.000 1.074 418 L CA 2.024 56.855 54.840 -0.015 0.000 0.745 418 L CB -0.758 41.235 42.059 -0.110 0.000 0.898 418 L HN 0.126 nan 8.230 nan 0.000 0.433 419 A N -0.373 122.386 122.820 -0.101 0.000 1.902 419 A HA -0.118 4.206 4.320 0.007 0.000 0.217 419 A C 2.454 179.963 177.584 -0.124 0.000 1.181 419 A CA 1.936 53.901 52.037 -0.119 0.000 0.623 419 A CB -1.211 17.720 19.000 -0.115 0.000 0.818 419 A HN 0.597 nan 8.150 nan 0.000 0.443 420 A N -0.179 122.581 122.820 -0.101 0.000 1.902 420 A HA 0.167 4.491 4.320 0.007 0.000 0.217 420 A C 2.515 180.058 177.584 -0.069 0.000 1.181 420 A CA 2.095 54.056 52.037 -0.126 0.000 0.623 420 A CB -1.032 17.950 19.000 -0.029 0.000 0.818 420 A HN 1.071 nan 8.150 nan 0.000 0.443 421 A N -0.179 122.637 122.820 -0.006 0.000 1.902 421 A HA -0.180 4.143 4.320 0.007 0.000 0.217 421 A C 1.907 179.334 177.584 -0.262 0.000 1.181 421 A CA 1.701 53.732 52.037 -0.010 0.000 0.623 421 A CB -0.549 18.543 19.000 0.153 0.000 0.818 421 A HN 0.643 nan 8.150 nan 0.000 0.443 422 E N -1.495 118.493 120.200 -0.353 0.000 2.077 422 E HA -0.243 4.111 4.350 0.007 0.000 0.193 422 E C 1.949 178.436 176.600 -0.189 0.000 0.989 422 E CA 1.426 57.617 56.400 -0.349 0.000 0.800 422 E CB -0.292 29.289 29.700 -0.198 0.000 0.746 422 E HN 0.876 nan 8.360 nan 0.000 0.452 423 H N -0.628 118.267 119.070 -0.292 0.000 2.321 423 H HA -0.165 4.381 4.556 -0.016 0.000 0.300 423 H C 1.386 176.527 175.328 -0.312 0.000 1.087 423 H CA 1.762 57.599 56.048 -0.352 0.000 1.319 423 H CB 0.011 29.448 29.762 -0.543 0.000 1.379 423 H HN 0.152 nan 8.280 nan 0.000 0.501 424 Y N -0.218 120.057 120.300 -0.041 0.000 2.475 424 Y HA 0.331 4.885 4.550 0.007 0.000 0.289 424 Y C 1.624 177.482 175.900 -0.070 0.000 1.121 424 Y CA 0.343 58.402 58.100 -0.068 0.000 1.257 424 Y CB -0.379 38.056 38.460 -0.042 0.000 1.026 424 Y HN 0.289 nan 8.280 nan 0.000 0.555 425 A N 0.000 122.850 122.820 0.050 0.000 2.254 425 A HA 0.000 4.324 4.320 0.007 0.000 0.244 425 A CA 0.000 52.071 52.037 0.057 0.000 0.836 425 A CB 0.000 19.041 19.000 0.068 0.000 0.831 425 A HN 0.000 nan 8.150 nan 0.000 0.486