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 1oib_1_B DATA FIRST_RESID 1 DATA SEQUENCE EASLTGAGAT FPAPVYAKWA DTYQKETGNK VNYQGIGSSG GVKQIIANTV DATA SEQUENCE DFGASDAPLS DEKLAQEGLF QFPTVIGGVV LAVNIPGLKS GELVLDGKTL DATA SEQUENCE GDIYLGKIKK WDDEAIAKLN PGLKLPSQNI AVVRRADGSG DSFVFTSYLA DATA SEQUENCE KVNEEWKNNV GTGSTVKWPI GLGGKGNDGI AAFVQRLPGA IGYVEYAYAK DATA SEQUENCE QNNLAYTKLI SADGKPVSPT EENFANAAKG ADWSKTFAQD LTNQKGEDAW DATA SEQUENCE PITSTTFILI HKDQKKPEQG TEVLKFFDWA YKTGAKQAND LDYASLPDSV DATA SEQUENCE VEQVRAAWKT NIKDSSGKPL Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.569 176.600 -0.052 0.000 1.382 1 E CA 0.000 56.367 56.400 -0.054 0.000 0.976 1 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 2 A N 0.513 123.303 122.820 -0.051 0.000 2.372 2 A HA 0.493 4.813 4.320 0.001 0.000 0.309 2 A C -0.918 176.643 177.584 -0.039 0.000 1.013 2 A CA 0.002 52.015 52.037 -0.040 0.000 0.978 2 A CB 0.924 19.895 19.000 -0.049 0.000 1.174 2 A HN 0.810 nan 8.150 nan 0.000 0.357 3 S N 1.184 116.872 115.700 -0.019 0.000 2.646 3 S HA 0.898 5.368 4.470 0.001 0.000 0.276 3 S C -0.628 173.977 174.600 0.007 0.000 1.222 3 S CA -0.252 57.941 58.200 -0.011 0.000 1.014 3 S CB 1.125 64.326 63.200 0.002 0.000 0.991 3 S HN 1.811 nan 8.310 nan 0.000 0.533 4 L N 2.381 123.615 121.223 0.018 0.000 2.614 4 L HA 0.499 4.840 4.340 0.001 0.000 0.264 4 L C -0.723 176.223 176.870 0.128 0.000 0.940 4 L CA 0.091 54.979 54.840 0.079 0.000 0.903 4 L CB 2.150 44.207 42.059 -0.002 0.000 1.306 4 L HN 0.820 nan 8.230 nan 0.000 0.410 5 T N 2.638 117.295 114.554 0.172 0.000 2.841 5 T HA 0.866 5.216 4.350 0.001 0.000 0.283 5 T C -0.265 174.316 174.700 -0.199 0.000 1.000 5 T CA 0.053 62.194 62.100 0.068 0.000 0.977 5 T CB 1.298 70.165 68.868 -0.001 0.000 0.979 5 T HN 0.791 nan 8.240 nan 0.000 0.446 6 G N 1.479 110.074 108.800 -0.342 0.000 2.511 6 G HA2 0.818 4.779 3.960 0.001 0.000 0.318 6 G HA3 0.818 4.779 3.960 0.001 0.000 0.318 6 G C -1.189 173.509 174.900 -0.337 0.000 1.210 6 G CA -0.628 43.833 45.100 -1.064 0.000 0.969 6 G HN 1.124 nan 8.290 nan 0.000 0.484 7 A N -0.548 122.090 122.820 -0.303 0.000 2.513 7 A HA 0.967 5.288 4.320 0.001 0.000 0.296 7 A C 0.144 177.668 177.584 -0.100 0.000 1.052 7 A CA 0.462 52.333 52.037 -0.276 0.000 0.714 7 A CB 1.304 20.189 19.000 -0.193 0.000 1.279 7 A HN 2.462 nan 8.150 nan 0.000 0.397 8 G N 0.025 108.729 108.800 -0.161 0.000 2.439 8 G HA2 0.590 4.551 3.960 0.001 0.000 0.186 8 G HA3 0.590 4.551 3.960 0.001 0.000 0.186 8 G C 0.280 175.243 174.900 0.105 0.000 1.260 8 G CA 0.199 45.326 45.100 0.046 0.000 1.020 8 G HN 2.278 nan 8.290 nan 0.000 0.470 9 A N 0.017 122.978 122.820 0.233 0.000 2.587 9 A HA 0.458 4.778 4.320 0.001 0.000 0.235 9 A C 1.744 179.497 177.584 0.282 0.000 1.044 9 A CA 1.897 54.080 52.037 0.242 0.000 0.754 9 A CB -0.128 19.033 19.000 0.269 0.000 0.968 9 A HN 1.962 nan 8.150 nan 0.000 0.509 10 T N 0.921 115.606 114.554 0.218 0.000 2.937 10 T HA -0.097 4.253 4.350 0.001 0.000 0.260 10 T C 1.527 176.357 174.700 0.216 0.000 1.051 10 T CA 1.198 63.420 62.100 0.204 0.000 1.141 10 T CB -0.472 68.487 68.868 0.152 0.000 0.879 10 T HN 0.700 nan 8.240 nan 0.000 0.459 11 F N 4.946 124.957 119.950 0.101 0.000 2.082 11 F HA -0.117 4.411 4.527 0.001 0.000 0.298 11 F C -0.921 174.937 175.800 0.097 0.000 1.091 11 F CA 1.416 59.478 58.000 0.103 0.000 1.230 11 F CB -1.069 37.987 39.000 0.092 0.000 0.983 11 F HN 0.198 nan 8.300 nan 0.000 0.485 12 P HA 0.205 nan 4.420 nan 0.000 0.261 12 P C 1.063 177.858 177.300 -0.842 0.000 1.268 12 P CA 1.114 63.700 63.100 -0.855 0.000 0.833 12 P CB 0.056 31.124 31.700 -1.054 0.000 1.231 13 A N 1.736 124.409 122.820 -0.245 0.000 1.917 13 A HA -0.103 4.217 4.320 0.001 0.000 0.219 13 A C -0.146 177.391 177.584 -0.079 0.000 1.182 13 A CA 1.754 53.817 52.037 0.043 0.000 0.633 13 A CB -2.107 17.061 19.000 0.280 0.000 0.819 13 A HN 0.205 nan 8.150 nan 0.000 0.448 14 P HA -0.160 nan 4.420 nan 0.000 0.212 14 P C 1.836 178.982 177.300 -0.255 0.000 1.178 14 P CA 1.568 64.602 63.100 -0.110 0.000 0.915 14 P CB -0.190 31.493 31.700 -0.027 0.000 0.788 15 V N -1.666 117.895 119.914 -0.590 0.000 2.490 15 V HA -0.251 3.869 4.120 0.001 0.000 0.250 15 V C 1.980 177.655 176.094 -0.698 0.000 1.061 15 V CA 1.832 63.613 62.300 -0.865 0.000 1.064 15 V CB -1.276 29.639 31.823 -1.514 0.000 0.670 15 V HN 0.009 nan 8.190 nan 0.000 0.461 16 Y N 0.799 120.776 120.300 -0.538 0.000 2.200 16 Y HA 0.001 4.551 4.550 0.001 0.000 0.290 16 Y C 2.648 178.556 175.900 0.013 0.000 1.137 16 Y CA 0.962 58.926 58.100 -0.227 0.000 1.163 16 Y CB -1.466 36.776 38.460 -0.363 0.000 0.988 16 Y HN 0.354 nan 8.280 nan 0.000 0.518 17 A N -0.341 122.572 122.820 0.155 0.000 1.969 17 A HA -0.160 4.161 4.320 0.001 0.000 0.218 17 A C 2.235 179.911 177.584 0.154 0.000 1.169 17 A CA 1.748 53.890 52.037 0.175 0.000 0.635 17 A CB -0.387 18.702 19.000 0.148 0.000 0.810 17 A HN 0.237 nan 8.150 nan 0.000 0.445 18 K N -0.849 119.605 120.400 0.089 0.000 2.031 18 K HA -0.105 4.215 4.320 0.001 0.000 0.205 18 K C 1.642 178.435 176.600 0.322 0.000 1.049 18 K CA 1.309 57.673 56.287 0.128 0.000 0.939 18 K CB -0.470 32.042 32.500 0.020 0.000 0.717 18 K HN 0.548 nan 8.250 nan 0.000 0.438 19 W N 0.969 122.397 121.300 0.213 0.000 2.338 19 W HA -0.019 4.642 4.660 0.001 0.000 0.304 19 W C 2.261 178.994 176.519 0.356 0.000 1.212 19 W CA 1.281 58.842 57.345 0.361 0.000 1.264 19 W CB -1.227 28.414 29.460 0.302 0.000 1.142 19 W HN 0.265 nan 8.180 nan 0.000 0.512 20 A N -0.008 123.114 122.820 0.502 0.000 1.883 20 A HA -0.273 4.047 4.320 0.001 0.000 0.217 20 A C 1.797 179.483 177.584 0.169 0.000 1.186 20 A CA 2.381 54.572 52.037 0.256 0.000 0.624 20 A CB -1.171 17.933 19.000 0.172 0.000 0.822 20 A HN 0.283 nan 8.150 nan 0.000 0.444 21 D N -1.194 119.312 120.400 0.178 0.000 2.087 21 D HA -0.133 4.507 4.640 0.001 0.000 0.192 21 D C 2.047 178.416 176.300 0.115 0.000 0.993 21 D CA 2.228 56.300 54.000 0.120 0.000 0.828 21 D CB -0.177 40.697 40.800 0.122 0.000 0.968 21 D HN 0.368 nan 8.370 nan 0.000 0.448 22 T N -0.764 113.909 114.554 0.198 0.000 2.624 22 T HA -0.261 4.089 4.350 0.001 0.000 0.268 22 T C 1.628 176.353 174.700 0.042 0.000 1.041 22 T CA 1.567 63.792 62.100 0.209 0.000 1.159 22 T CB -0.767 68.370 68.868 0.447 0.000 0.863 22 T HN 0.229 nan 8.240 nan 0.000 0.434 23 Y N 1.722 121.849 120.300 -0.289 0.000 2.081 23 Y HA -0.235 4.315 4.550 0.001 0.000 0.280 23 Y C 2.836 178.511 175.900 -0.376 0.000 1.163 23 Y CA 1.834 59.547 58.100 -0.645 0.000 1.135 23 Y CB -0.722 37.352 38.460 -0.642 0.000 0.970 23 Y HN 0.266 nan 8.280 nan 0.000 0.498 24 Q N 0.390 120.081 119.800 -0.181 0.000 2.061 24 Q HA -0.281 4.059 4.340 0.001 0.000 0.204 24 Q C 2.458 178.344 176.000 -0.191 0.000 0.984 24 Q CA 2.403 58.080 55.803 -0.211 0.000 0.846 24 Q CB -0.360 28.315 28.738 -0.106 0.000 0.902 24 Q HN 0.502 nan 8.270 nan 0.000 0.421 25 K N 0.190 120.522 120.400 -0.114 0.000 2.026 25 K HA -0.210 4.111 4.320 0.001 0.000 0.208 25 K C 1.878 178.408 176.600 -0.117 0.000 1.048 25 K CA 1.638 57.876 56.287 -0.081 0.000 0.929 25 K CB -0.190 32.296 32.500 -0.023 0.000 0.713 25 K HN 0.242 nan 8.250 nan 0.000 0.439 26 E N -0.118 119.992 120.200 -0.150 0.000 2.347 26 E HA -0.088 4.262 4.350 0.001 0.000 0.196 26 E C 0.996 177.415 176.600 -0.301 0.000 1.008 26 E CA 1.543 57.842 56.400 -0.168 0.000 0.852 26 E CB 0.344 29.987 29.700 -0.094 0.000 0.783 26 E HN 0.647 nan 8.360 nan 0.000 0.505 27 T N -6.058 108.217 114.554 -0.465 0.000 3.028 27 T HA 0.299 4.649 4.350 0.001 0.000 0.262 27 T C 1.360 175.817 174.700 -0.405 0.000 0.916 27 T CA 0.705 62.479 62.100 -0.543 0.000 0.873 27 T CB 0.994 69.222 68.868 -1.066 0.000 1.232 27 T HN 0.147 nan 8.240 nan 0.000 0.529 28 G N 1.889 110.483 108.800 -0.344 0.000 2.241 28 G HA2 -0.255 3.705 3.960 0.001 0.000 0.244 28 G HA3 -0.255 3.705 3.960 0.001 0.000 0.244 28 G C -0.034 174.723 174.900 -0.239 0.000 0.998 28 G CA -0.053 44.907 45.100 -0.233 0.000 0.621 28 G HN 0.719 nan 8.290 nan 0.000 0.519 29 N N 0.806 119.296 118.700 -0.350 0.000 2.479 29 N HA 0.485 5.226 4.740 0.001 0.000 0.257 29 N C -0.040 175.353 175.510 -0.194 0.000 1.232 29 N CA 0.427 53.317 53.050 -0.268 0.000 0.920 29 N CB 0.523 38.820 38.487 -0.317 0.000 1.105 29 N HN 0.270 nan 8.380 nan 0.000 0.444 30 K N 1.188 121.508 120.400 -0.134 0.000 2.358 30 K HA 0.455 4.776 4.320 0.001 0.000 0.260 30 K C -1.435 175.096 176.600 -0.115 0.000 0.956 30 K CA -0.634 55.589 56.287 -0.106 0.000 0.834 30 K CB 1.622 34.081 32.500 -0.069 0.000 1.102 30 K HN 0.177 nan 8.250 nan 0.000 0.431 31 V N 3.428 123.259 119.914 -0.139 0.000 2.448 31 V HA 0.279 4.399 4.120 0.001 0.000 0.295 31 V C -0.173 175.933 176.094 0.019 0.000 1.025 31 V CA -1.004 61.222 62.300 -0.123 0.000 0.859 31 V CB 1.512 33.111 31.823 -0.374 0.000 0.988 31 V HN 0.762 nan 8.190 nan 0.000 0.431 32 N N 2.712 121.457 118.700 0.075 0.000 2.456 32 N HA 0.488 5.229 4.740 0.001 0.000 0.296 32 N C -2.021 173.612 175.510 0.205 0.000 1.102 32 N CA -0.351 52.760 53.050 0.101 0.000 0.924 32 N CB 2.050 40.566 38.487 0.048 0.000 1.186 32 N HN 0.666 nan 8.380 nan 0.000 0.492 33 Y N 1.655 121.986 120.300 0.052 0.000 2.362 33 Y HA 0.235 4.785 4.550 0.001 0.000 0.326 33 Y C -1.355 174.579 175.900 0.056 0.000 1.083 33 Y CA -0.653 57.489 58.100 0.070 0.000 1.073 33 Y CB 1.206 39.785 38.460 0.199 0.000 1.211 33 Y HN 0.462 nan 8.280 nan 0.000 0.433 34 Q N 3.298 122.704 119.800 -0.658 0.000 2.257 34 Q HA 0.557 4.898 4.340 0.001 0.000 0.255 34 Q C 0.159 175.766 176.000 -0.655 0.000 0.920 34 Q CA -0.109 55.396 55.803 -0.496 0.000 0.927 34 Q CB 1.779 30.343 28.738 -0.290 0.000 1.229 34 Q HN 0.885 nan 8.270 nan 0.000 0.433 35 G N 2.788 111.402 108.800 -0.309 0.000 3.161 35 G HA2 0.338 4.299 3.960 0.001 0.000 0.293 35 G HA3 0.338 4.299 3.960 0.001 0.000 0.293 35 G C 0.371 175.214 174.900 -0.095 0.000 0.893 35 G CA -0.261 44.745 45.100 -0.157 0.000 1.756 35 G HN 0.803 nan 8.290 nan 0.000 0.549 36 I N -0.550 119.946 120.570 -0.123 0.000 4.018 36 I HA 0.529 4.699 4.170 0.001 0.000 0.337 36 I C 0.806 176.915 176.117 -0.013 0.000 1.327 36 I CA -0.077 61.186 61.300 -0.060 0.000 1.100 36 I CB 0.062 38.015 38.000 -0.079 0.000 1.025 36 I HN 0.444 nan 8.210 nan 0.000 0.396 37 G N 1.171 109.981 108.800 0.016 0.000 2.690 37 G HA2 -0.209 3.752 3.960 0.001 0.000 0.686 37 G HA3 -0.209 3.752 3.960 0.001 0.000 0.686 37 G C 0.099 175.037 174.900 0.062 0.000 1.277 37 G CA -0.183 44.950 45.100 0.054 0.000 0.799 37 G HN 0.124 nan 8.290 nan 0.000 0.613 38 S N 0.170 115.918 115.700 0.079 0.000 2.351 38 S HA -0.196 4.274 4.470 0.001 0.000 0.220 38 S C 2.953 177.580 174.600 0.045 0.000 1.035 38 S CA 2.928 61.173 58.200 0.075 0.000 1.031 38 S CB -0.553 62.685 63.200 0.064 0.000 0.928 38 S HN 1.988 nan 8.310 nan 0.000 0.433 39 S N 1.436 117.155 115.700 0.031 0.000 2.399 39 S HA -0.048 4.422 4.470 0.001 0.000 0.231 39 S C 2.037 176.647 174.600 0.017 0.000 1.022 39 S CA 1.263 59.475 58.200 0.020 0.000 0.983 39 S CB -1.087 62.125 63.200 0.020 0.000 0.803 39 S HN 0.529 nan 8.310 nan 0.000 0.480 40 G N 1.438 110.248 108.800 0.017 0.000 2.402 40 G HA2 0.126 4.086 3.960 0.001 0.000 0.216 40 G HA3 0.126 4.086 3.960 0.001 0.000 0.216 40 G C 1.457 176.357 174.900 -0.000 0.000 1.162 40 G CA 0.560 45.663 45.100 0.004 0.000 0.777 40 G HN 0.652 nan 8.290 nan 0.000 0.539 41 G N 0.502 109.308 108.800 0.010 0.000 2.440 41 G HA2 -0.166 3.794 3.960 0.001 0.000 0.218 41 G HA3 -0.166 3.794 3.960 0.001 0.000 0.218 41 G C 1.785 176.693 174.900 0.014 0.000 1.154 41 G CA 1.215 46.324 45.100 0.014 0.000 0.767 41 G HN 0.309 nan 8.290 nan 0.000 0.552 42 V N 0.559 120.483 119.914 0.017 0.000 2.332 42 V HA -0.165 3.955 4.120 0.001 0.000 0.248 42 V C 2.774 178.875 176.094 0.011 0.000 1.055 42 V CA 2.328 64.633 62.300 0.008 0.000 1.038 42 V CB -0.366 31.459 31.823 0.002 0.000 0.651 42 V HN 0.275 nan 8.190 nan 0.000 0.450 43 K N -0.574 119.833 120.400 0.013 0.000 2.057 43 K HA -0.128 4.192 4.320 0.001 0.000 0.206 43 K C 2.339 178.953 176.600 0.022 0.000 1.050 43 K CA 1.068 57.366 56.287 0.018 0.000 0.935 43 K CB -0.206 32.303 32.500 0.014 0.000 0.715 43 K HN 0.377 nan 8.250 nan 0.000 0.439 44 Q N 0.102 119.909 119.800 0.012 0.000 2.050 44 Q HA -0.155 4.186 4.340 0.001 0.000 0.202 44 Q C 2.204 178.224 176.000 0.035 0.000 0.980 44 Q CA 1.230 57.040 55.803 0.011 0.000 0.840 44 Q CB -0.379 28.349 28.738 -0.017 0.000 0.898 44 Q HN 0.288 nan 8.270 nan 0.000 0.424 45 I N 0.763 121.348 120.570 0.025 0.000 2.315 45 I HA -0.197 3.973 4.170 0.001 0.000 0.248 45 I C 2.070 178.264 176.117 0.128 0.000 1.117 45 I CA 0.908 62.228 61.300 0.034 0.000 1.404 45 I CB -0.252 37.713 38.000 -0.059 0.000 1.071 45 I HN 0.098 nan 8.210 nan 0.000 0.419 46 I N 0.520 121.150 120.570 0.100 0.000 2.226 46 I HA -0.280 3.890 4.170 0.001 0.000 0.245 46 I C 2.352 178.565 176.117 0.160 0.000 1.100 46 I CA 1.419 62.818 61.300 0.165 0.000 1.374 46 I CB -0.554 37.503 38.000 0.094 0.000 1.057 46 I HN 0.277 nan 8.210 nan 0.000 0.413 47 A N -0.191 122.691 122.820 0.103 0.000 2.209 47 A HA -0.126 4.194 4.320 0.001 0.000 0.212 47 A C 1.082 178.717 177.584 0.086 0.000 1.158 47 A CA 0.442 52.523 52.037 0.075 0.000 0.742 47 A CB -0.413 18.616 19.000 0.048 0.000 0.790 47 A HN 0.605 nan 8.150 nan 0.000 0.472 48 N N -0.726 118.062 118.700 0.147 0.000 2.740 48 N HA -0.148 4.592 4.740 0.001 0.000 0.248 48 N C 0.853 176.419 175.510 0.094 0.000 1.062 48 N CA 1.323 54.470 53.050 0.163 0.000 0.704 48 N CB -1.472 37.083 38.487 0.113 0.000 0.968 48 N HN 0.734 nan 8.380 nan 0.000 0.547 49 T N -4.039 110.557 114.554 0.070 0.000 3.081 49 T HA 0.323 4.674 4.350 0.001 0.000 0.255 49 T C 1.043 175.762 174.700 0.032 0.000 1.113 49 T CA 0.840 62.964 62.100 0.040 0.000 1.082 49 T CB 0.211 69.092 68.868 0.022 0.000 0.939 49 T HN 0.243 nan 8.240 nan 0.000 0.506 50 V N -2.832 117.108 119.914 0.044 0.000 3.160 50 V HA 0.549 4.669 4.120 0.001 0.000 0.310 50 V C -0.345 175.801 176.094 0.085 0.000 1.181 50 V CA -0.970 61.344 62.300 0.024 0.000 1.047 50 V CB 1.963 33.752 31.823 -0.057 0.000 1.068 50 V HN -0.105 nan 8.190 nan 0.000 0.441 51 D N 0.465 120.933 120.400 0.113 0.000 2.289 51 D HA 0.193 4.834 4.640 0.001 0.000 0.207 51 D C 0.011 176.556 176.300 0.408 0.000 0.966 51 D CA 1.946 56.103 54.000 0.263 0.000 0.868 51 D CB 0.371 41.382 40.800 0.352 0.000 0.943 51 D HN 0.667 nan 8.370 nan 0.000 0.514 52 F N -1.637 118.395 119.950 0.136 0.000 2.669 52 F HA 0.559 5.087 4.527 0.001 0.000 0.315 52 F C -0.550 175.323 175.800 0.122 0.000 1.109 52 F CA -1.482 56.590 58.000 0.119 0.000 1.028 52 F CB 0.803 39.908 39.000 0.175 0.000 1.287 52 F HN -0.212 nan 8.300 nan 0.000 0.452 53 G N 0.808 109.682 108.800 0.124 0.000 2.434 53 G HA2 0.804 4.764 3.960 0.001 0.000 0.330 53 G HA3 0.804 4.764 3.960 0.001 0.000 0.330 53 G C -1.648 173.363 174.900 0.185 0.000 1.155 53 G CA -0.660 44.478 45.100 0.063 0.000 0.917 53 G HN 1.260 nan 8.290 nan 0.000 0.493 54 A N 0.105 123.060 122.820 0.226 0.000 2.356 54 A HA 0.821 5.142 4.320 0.001 0.000 0.310 54 A C -0.248 177.476 177.584 0.233 0.000 1.075 54 A CA -0.446 51.774 52.037 0.305 0.000 0.746 54 A CB 1.831 21.168 19.000 0.561 0.000 1.221 54 A HN 1.644 nan 8.150 nan 0.000 0.443 55 S N 1.158 116.988 115.700 0.216 0.000 2.546 55 S HA 0.420 4.890 4.470 0.001 0.000 0.272 55 S C -0.507 174.243 174.600 0.250 0.000 1.140 55 S CA -0.568 57.740 58.200 0.180 0.000 0.920 55 S CB 1.329 64.586 63.200 0.095 0.000 1.083 55 S HN 0.539 nan 8.310 nan 0.000 0.476 56 D N 2.452 122.966 120.400 0.190 0.000 2.264 56 D HA 0.155 4.796 4.640 0.001 0.000 0.208 56 D C 0.830 177.236 176.300 0.177 0.000 0.966 56 D CA 1.023 55.126 54.000 0.171 0.000 0.864 56 D CB 0.011 40.842 40.800 0.052 0.000 0.933 56 D HN 0.656 nan 8.370 nan 0.000 0.499 57 A N 1.730 124.585 122.820 0.057 0.000 2.303 57 A HA 0.523 4.843 4.320 0.001 0.000 0.320 57 A C -2.386 175.106 177.584 -0.155 0.000 1.192 57 A CA -1.327 50.644 52.037 -0.110 0.000 0.821 57 A CB 1.475 20.304 19.000 -0.284 0.000 1.188 57 A HN -0.136 nan 8.150 nan 0.000 0.492 58 P HA 0.425 nan 4.420 nan 0.000 0.276 58 P C -0.943 176.156 177.300 -0.335 0.000 1.261 58 P CA -0.322 62.390 63.100 -0.647 0.000 0.800 58 P CB 0.736 31.864 31.700 -0.953 0.000 1.066 59 L N 0.478 121.522 121.223 -0.298 0.000 2.331 59 L HA 0.308 4.649 4.340 0.001 0.000 0.275 59 L C 0.934 177.726 176.870 -0.131 0.000 1.022 59 L CA -0.287 54.454 54.840 -0.164 0.000 0.812 59 L CB 0.875 42.863 42.059 -0.118 0.000 1.257 59 L HN 0.478 nan 8.230 nan 0.000 0.435 60 S N 0.194 115.847 115.700 -0.078 0.000 2.573 60 S HA 0.037 4.508 4.470 0.001 0.000 0.277 60 S C 0.770 175.355 174.600 -0.026 0.000 1.346 60 S CA -0.447 57.724 58.200 -0.048 0.000 1.034 60 S CB 0.444 63.628 63.200 -0.027 0.000 0.879 60 S HN 0.620 nan 8.310 nan 0.000 0.528 61 D N 1.687 122.081 120.400 -0.009 0.000 2.133 61 D HA -0.151 4.489 4.640 0.001 0.000 0.195 61 D C 2.071 178.387 176.300 0.028 0.000 0.997 61 D CA 1.731 55.743 54.000 0.021 0.000 0.840 61 D CB -0.112 40.703 40.800 0.026 0.000 0.947 61 D HN 0.861 nan 8.370 nan 0.000 0.452 62 E N 1.267 121.478 120.200 0.018 0.000 2.110 62 E HA -0.198 4.152 4.350 0.001 0.000 0.193 62 E C 1.958 178.574 176.600 0.025 0.000 0.988 62 E CA 0.784 57.198 56.400 0.023 0.000 0.804 62 E CB -0.418 29.291 29.700 0.016 0.000 0.745 62 E HN 0.266 nan 8.360 nan 0.000 0.458 63 K N 0.999 121.408 120.400 0.015 0.000 2.103 63 K HA -0.016 4.304 4.320 0.001 0.000 0.204 63 K C 2.440 179.057 176.600 0.028 0.000 1.052 63 K CA 0.491 56.788 56.287 0.016 0.000 0.945 63 K CB -0.018 32.482 32.500 0.000 0.000 0.722 63 K HN 0.061 nan 8.250 nan 0.000 0.443 64 L N 0.471 121.709 121.223 0.026 0.000 1.994 64 L HA -0.169 4.172 4.340 0.001 0.000 0.208 64 L C 2.649 179.568 176.870 0.082 0.000 1.071 64 L CA 1.401 56.270 54.840 0.048 0.000 0.745 64 L CB -0.678 41.412 42.059 0.052 0.000 0.892 64 L HN 0.289 nan 8.230 nan 0.000 0.431 65 A N -0.554 122.312 122.820 0.078 0.000 1.908 65 A HA -0.307 4.013 4.320 0.001 0.000 0.218 65 A C 2.266 179.894 177.584 0.073 0.000 1.181 65 A CA 2.137 54.224 52.037 0.082 0.000 0.627 65 A CB -0.658 18.383 19.000 0.068 0.000 0.818 65 A HN 0.549 nan 8.150 nan 0.000 0.445 66 Q N -1.052 118.784 119.800 0.060 0.000 2.083 66 Q HA -0.161 4.179 4.340 0.001 0.000 0.198 66 Q C 1.501 177.540 176.000 0.066 0.000 0.969 66 Q CA 1.399 57.234 55.803 0.054 0.000 0.838 66 Q CB -0.073 28.689 28.738 0.040 0.000 0.900 66 Q HN 0.586 nan 8.270 nan 0.000 0.436 67 E N -0.416 119.830 120.200 0.078 0.000 2.358 67 E HA 0.032 4.383 4.350 0.001 0.000 0.195 67 E C 0.748 177.447 176.600 0.164 0.000 1.010 67 E CA 0.868 57.332 56.400 0.106 0.000 0.856 67 E CB 0.305 30.060 29.700 0.091 0.000 0.795 67 E HN 0.555 nan 8.360 nan 0.000 0.504 68 G N 1.254 110.145 108.800 0.152 0.000 2.303 68 G HA2 -0.240 3.721 3.960 0.001 0.000 0.260 68 G HA3 -0.240 3.721 3.960 0.001 0.000 0.260 68 G C -0.079 174.982 174.900 0.268 0.000 1.106 68 G CA 0.398 45.613 45.100 0.192 0.000 0.900 68 G HN 0.135 nan 8.290 nan 0.000 0.495 69 L N -1.653 119.687 121.223 0.196 0.000 2.230 69 L HA 0.972 5.313 4.340 0.001 0.000 0.255 69 L C -0.331 176.687 176.870 0.247 0.000 1.039 69 L CA -1.542 53.402 54.840 0.173 0.000 0.846 69 L CB 1.963 44.052 42.059 0.051 0.000 1.419 69 L HN 0.178 nan 8.230 nan 0.000 0.435 70 F N 1.047 121.033 119.950 0.061 0.000 2.596 70 F HA 0.476 5.004 4.527 0.001 0.000 0.311 70 F C -1.348 174.465 175.800 0.022 0.000 1.116 70 F CA -0.282 57.761 58.000 0.071 0.000 0.957 70 F CB 1.756 40.836 39.000 0.133 0.000 1.250 70 F HN 0.509 nan 8.300 nan 0.000 0.444 71 Q N 5.162 124.426 119.800 -0.893 0.000 2.394 71 Q HA 0.723 5.063 4.340 0.001 0.000 0.273 71 Q C -1.991 173.276 176.000 -1.221 0.000 1.089 71 Q CA -0.833 54.529 55.803 -0.736 0.000 0.812 71 Q CB 3.097 31.574 28.738 -0.435 0.000 1.353 71 Q HN 0.671 nan 8.270 nan 0.000 0.438 72 F N -1.367 118.161 119.950 -0.703 0.000 2.591 72 F HA 0.730 5.258 4.527 0.001 0.000 0.309 72 F C -3.010 172.747 175.800 -0.071 0.000 1.098 72 F CA -2.900 54.759 58.000 -0.568 0.000 0.937 72 F CB 1.440 40.163 39.000 -0.462 0.000 1.250 72 F HN 0.347 nan 8.300 nan 0.000 0.447 73 P HA 0.232 nan 4.420 nan 0.000 0.279 73 P C -0.279 177.015 177.300 -0.010 0.000 1.239 73 P CA -0.056 62.892 63.100 -0.254 0.000 0.789 73 P CB 2.250 33.809 31.700 -0.234 0.000 0.933 74 T N 0.250 114.798 114.554 -0.009 0.000 3.397 74 T HA 0.219 4.570 4.350 0.001 0.000 0.233 74 T C 0.922 175.756 174.700 0.223 0.000 0.969 74 T CA 0.387 62.654 62.100 0.277 0.000 1.316 74 T CB -0.588 68.508 68.868 0.380 0.000 1.175 74 T HN 0.363 nan 8.240 nan 0.000 0.381 75 V N -0.026 119.972 119.914 0.140 0.000 2.815 75 V HA 0.792 4.913 4.120 0.001 0.000 0.314 75 V C -0.969 175.228 176.094 0.172 0.000 1.064 75 V CA -1.552 60.820 62.300 0.120 0.000 0.952 75 V CB 1.570 33.378 31.823 -0.026 0.000 1.020 75 V HN 0.535 nan 8.190 nan 0.000 0.439 76 I N 2.640 123.330 120.570 0.200 0.000 2.406 76 I HA 0.779 4.950 4.170 0.001 0.000 0.290 76 I C 0.569 176.832 176.117 0.243 0.000 0.999 76 I CA -0.357 61.059 61.300 0.194 0.000 1.124 76 I CB 1.733 39.805 38.000 0.121 0.000 1.289 76 I HN 0.954 nan 8.210 nan 0.000 0.441 77 G N 3.297 112.198 108.800 0.168 0.000 2.519 77 G HA2 0.721 4.681 3.960 0.001 0.000 0.307 77 G HA3 0.721 4.681 3.960 0.001 0.000 0.307 77 G C -0.688 173.910 174.900 -0.504 0.000 1.266 77 G CA -0.710 44.377 45.100 -0.022 0.000 0.970 77 G HN 0.746 nan 8.290 nan 0.000 0.481 78 G N -1.300 106.848 108.800 -1.088 0.000 2.552 78 G HA2 0.595 4.555 3.960 0.001 0.000 0.324 78 G HA3 0.595 4.555 3.960 0.001 0.000 0.324 78 G C -1.247 173.453 174.900 -0.333 0.000 1.217 78 G CA -0.584 43.891 45.100 -1.043 0.000 0.989 78 G HN 0.814 nan 8.290 nan 0.000 0.490 79 V N 0.369 120.303 119.914 0.032 0.000 2.487 79 V HA 0.582 4.703 4.120 0.001 0.000 0.298 79 V C 0.082 176.414 176.094 0.396 0.000 1.028 79 V CA -0.679 61.735 62.300 0.189 0.000 0.860 79 V CB 1.251 33.188 31.823 0.190 0.000 0.991 79 V HN 0.865 nan 8.190 nan 0.000 0.427 80 V N 4.370 124.440 119.914 0.260 0.000 2.815 80 V HA 0.651 4.772 4.120 0.001 0.000 0.314 80 V C -0.846 175.425 176.094 0.295 0.000 1.064 80 V CA -0.834 61.637 62.300 0.285 0.000 0.952 80 V CB 2.164 33.976 31.823 -0.020 0.000 1.020 80 V HN 0.572 nan 8.190 nan 0.000 0.439 81 L N 4.359 125.802 121.223 0.365 0.000 2.270 81 L HA 0.586 4.927 4.340 0.001 0.000 0.286 81 L C 0.831 177.888 176.870 0.312 0.000 1.059 81 L CA 0.074 55.118 54.840 0.341 0.000 0.839 81 L CB 0.474 42.777 42.059 0.408 0.000 1.221 81 L HN 1.047 nan 8.230 nan 0.000 0.431 82 A N 4.775 127.734 122.820 0.232 0.000 2.440 82 A HA 0.517 4.838 4.320 0.001 0.000 0.251 82 A C 0.069 177.753 177.584 0.167 0.000 1.089 82 A CA -0.241 51.911 52.037 0.192 0.000 0.779 82 A CB 0.474 19.546 19.000 0.119 0.000 1.022 82 A HN 0.572 nan 8.150 nan 0.000 0.492 83 V N 0.462 120.444 119.914 0.114 0.000 2.876 83 V HA 0.667 4.787 4.120 0.001 0.000 0.312 83 V C -0.524 175.560 176.094 -0.016 0.000 1.085 83 V CA -1.102 61.234 62.300 0.060 0.000 0.945 83 V CB 2.236 34.049 31.823 -0.017 0.000 1.017 83 V HN 0.774 nan 8.190 nan 0.000 0.428 84 N N 2.893 121.579 118.700 -0.025 0.000 2.851 84 N HA 0.525 5.266 4.740 0.001 0.000 0.248 84 N C -1.354 174.076 175.510 -0.132 0.000 1.221 84 N CA -0.245 52.776 53.050 -0.048 0.000 0.847 84 N CB 0.619 39.114 38.487 0.013 0.000 1.150 84 N HN 0.852 nan 8.380 nan 0.000 0.507 85 I N 3.762 124.192 120.570 -0.233 0.000 2.411 85 I HA 0.330 4.501 4.170 0.001 0.000 0.284 85 I C -2.009 173.978 176.117 -0.216 0.000 1.012 85 I CA -1.994 59.092 61.300 -0.357 0.000 1.119 85 I CB 2.355 39.972 38.000 -0.638 0.000 1.261 85 I HN 0.162 nan 8.210 nan 0.000 0.448 86 P HA 0.075 nan 4.420 nan 0.000 0.263 86 P C 0.768 178.014 177.300 -0.091 0.000 1.195 86 P CA 0.688 63.733 63.100 -0.091 0.000 0.762 86 P CB 1.004 32.672 31.700 -0.053 0.000 0.799 87 G N 1.648 110.402 108.800 -0.076 0.000 2.213 87 G HA2 -0.186 3.774 3.960 0.001 0.000 0.226 87 G HA3 -0.186 3.774 3.960 0.001 0.000 0.226 87 G C -0.434 174.422 174.900 -0.074 0.000 0.992 87 G CA -0.356 44.706 45.100 -0.064 0.000 0.632 87 G HN 0.494 nan 8.290 nan 0.000 0.511 88 L N 0.640 121.802 121.223 -0.101 0.000 2.365 88 L HA 0.810 5.150 4.340 0.001 0.000 0.273 88 L C 0.081 176.888 176.870 -0.106 0.000 1.000 88 L CA -0.823 53.954 54.840 -0.105 0.000 0.819 88 L CB 1.983 43.960 42.059 -0.138 0.000 1.284 88 L HN 0.078 nan 8.230 nan 0.000 0.418 89 K N 0.490 120.833 120.400 -0.095 0.000 2.132 89 K HA 0.549 4.870 4.320 0.001 0.000 0.241 89 K C -0.100 176.414 176.600 -0.143 0.000 1.000 89 K CA -0.569 55.654 56.287 -0.108 0.000 0.911 89 K CB 1.127 33.574 32.500 -0.088 0.000 1.093 89 K HN 0.453 nan 8.250 nan 0.000 0.460 90 S N 0.208 115.788 115.700 -0.201 0.000 2.563 90 S HA 0.265 4.736 4.470 0.001 0.000 0.284 90 S C 0.755 175.176 174.600 -0.299 0.000 1.331 90 S CA 0.855 58.846 58.200 -0.348 0.000 1.047 90 S CB -0.463 62.431 63.200 -0.511 0.000 0.859 90 S HN 0.843 nan 8.310 nan 0.000 0.514 91 G N 3.135 111.739 108.800 -0.326 0.000 2.356 91 G HA2 -0.263 3.698 3.960 0.001 0.000 0.296 91 G HA3 -0.263 3.698 3.960 0.001 0.000 0.296 91 G C 0.303 175.211 174.900 0.013 0.000 1.022 91 G CA 0.915 45.995 45.100 -0.034 0.000 0.961 91 G HN 0.840 nan 8.290 nan 0.000 0.510 92 E N -1.459 118.737 120.200 -0.008 0.000 2.228 92 E HA 0.286 4.636 4.350 0.001 0.000 0.197 92 E C 1.399 178.018 176.600 0.031 0.000 0.909 92 E CA -0.543 55.858 56.400 0.001 0.000 0.911 92 E CB 0.149 29.827 29.700 -0.038 0.000 0.887 92 E HN 0.427 nan 8.360 nan 0.000 0.481 93 L N 2.298 123.540 121.223 0.031 0.000 2.439 93 L HA 0.229 4.569 4.340 0.001 0.000 0.269 93 L C -0.704 176.240 176.870 0.123 0.000 1.179 93 L CA -0.227 54.648 54.840 0.058 0.000 0.828 93 L CB 1.201 43.274 42.059 0.022 0.000 1.106 93 L HN -0.044 nan 8.230 nan 0.000 0.467 94 V N 5.367 125.359 119.914 0.131 0.000 2.769 94 V HA 0.605 4.725 4.120 0.001 0.000 0.312 94 V C -0.137 176.053 176.094 0.160 0.000 1.061 94 V CA -0.640 61.749 62.300 0.149 0.000 0.931 94 V CB 2.177 34.070 31.823 0.117 0.000 1.010 94 V HN 0.643 nan 8.190 nan 0.000 0.433 95 L N 2.488 123.808 121.223 0.161 0.000 2.540 95 L HA 0.571 4.912 4.340 0.001 0.000 0.256 95 L C -1.726 175.210 176.870 0.111 0.000 1.001 95 L CA -0.721 54.211 54.840 0.154 0.000 0.843 95 L CB 2.839 45.023 42.059 0.209 0.000 1.436 95 L HN 0.839 nan 8.230 nan 0.000 0.410 96 D N 0.000 120.449 120.400 0.081 0.000 2.340 96 D HA 0.342 4.983 4.640 0.001 0.000 0.243 96 D C 0.925 177.239 176.300 0.023 0.000 0.988 96 D CA -0.384 53.644 54.000 0.046 0.000 0.959 96 D CB 1.645 42.459 40.800 0.023 0.000 1.226 96 D HN 0.521 nan 8.370 nan 0.000 0.509 97 G N -0.068 108.720 108.800 -0.019 0.000 2.462 97 G HA2 -0.328 3.633 3.960 0.001 0.000 0.220 97 G HA3 -0.328 3.633 3.960 0.001 0.000 0.220 97 G C 1.349 176.116 174.900 -0.221 0.000 1.121 97 G CA 1.254 46.243 45.100 -0.185 0.000 0.758 97 G HN 0.561 nan 8.290 nan 0.000 0.559 98 K N 0.599 120.920 120.400 -0.132 0.000 2.025 98 K HA -0.020 4.301 4.320 0.001 0.000 0.207 98 K C 2.425 178.986 176.600 -0.065 0.000 1.049 98 K CA 2.040 58.265 56.287 -0.103 0.000 0.933 98 K CB -0.947 31.516 32.500 -0.062 0.000 0.714 98 K HN 0.187 nan 8.250 nan 0.000 0.438 99 T N 1.593 116.130 114.554 -0.028 0.000 2.857 99 T HA -0.012 4.338 4.350 0.001 0.000 0.266 99 T C 1.662 176.372 174.700 0.016 0.000 1.048 99 T CA 1.022 63.123 62.100 0.002 0.000 1.139 99 T CB -0.211 68.676 68.868 0.031 0.000 0.874 99 T HN 0.138 nan 8.240 nan 0.000 0.455 100 L N 0.814 122.050 121.223 0.021 0.000 1.989 100 L HA -0.123 4.217 4.340 0.001 0.000 0.211 100 L C 2.810 179.697 176.870 0.029 0.000 1.071 100 L CA 1.890 56.775 54.840 0.076 0.000 0.749 100 L CB -1.036 41.051 42.059 0.048 0.000 0.890 100 L HN 0.398 nan 8.230 nan 0.000 0.431 101 G N -0.738 107.973 108.800 -0.149 0.000 2.476 101 G HA2 -0.326 3.635 3.960 0.001 0.000 0.218 101 G HA3 -0.326 3.635 3.960 0.001 0.000 0.218 101 G C 1.113 176.036 174.900 0.038 0.000 1.164 101 G CA 1.013 45.993 45.100 -0.200 0.000 0.768 101 G HN 0.383 nan 8.290 nan 0.000 0.560 102 D N 0.383 120.802 120.400 0.031 0.000 2.182 102 D HA -0.068 4.573 4.640 0.001 0.000 0.201 102 D C 2.481 178.808 176.300 0.045 0.000 0.986 102 D CA 0.477 54.506 54.000 0.048 0.000 0.847 102 D CB -0.111 40.695 40.800 0.010 0.000 0.942 102 D HN 0.396 nan 8.370 nan 0.000 0.467 103 I N -0.535 120.056 120.570 0.034 0.000 2.286 103 I HA -0.251 3.919 4.170 0.001 0.000 0.245 103 I C 1.781 177.879 176.117 -0.032 0.000 1.104 103 I CA 0.761 62.032 61.300 -0.048 0.000 1.397 103 I CB -0.103 37.848 38.000 -0.082 0.000 1.072 103 I HN -0.024 nan 8.210 nan 0.000 0.417 104 Y N 0.342 120.693 120.300 0.086 0.000 2.571 104 Y HA -0.025 4.526 4.550 0.001 0.000 0.294 104 Y C 2.018 178.141 175.900 0.372 0.000 1.141 104 Y CA 0.834 59.069 58.100 0.225 0.000 1.308 104 Y CB -0.041 38.520 38.460 0.167 0.000 1.002 104 Y HN 0.112 nan 8.280 nan 0.000 0.551 105 L N -1.576 119.870 121.223 0.371 0.000 2.567 105 L HA 0.197 4.538 4.340 0.001 0.000 0.225 105 L C 1.713 178.669 176.870 0.143 0.000 1.119 105 L CA 0.688 55.712 54.840 0.306 0.000 0.871 105 L CB -0.250 41.961 42.059 0.254 0.000 1.036 105 L HN 0.298 nan 8.230 nan 0.000 0.459 106 G N 0.270 109.115 108.800 0.075 0.000 2.147 106 G HA2 -0.307 3.653 3.960 0.001 0.000 0.244 106 G HA3 -0.307 3.653 3.960 0.001 0.000 0.244 106 G C 0.969 175.865 174.900 -0.007 0.000 1.005 106 G CA 0.599 45.702 45.100 0.005 0.000 0.713 106 G HN 0.362 nan 8.290 nan 0.000 0.515 107 K N -0.787 119.616 120.400 0.004 0.000 2.137 107 K HA 0.246 4.567 4.320 0.001 0.000 0.202 107 K C 1.150 177.729 176.600 -0.035 0.000 1.052 107 K CA 0.688 56.972 56.287 -0.006 0.000 0.961 107 K CB 0.313 32.819 32.500 0.011 0.000 0.741 107 K HN 0.508 nan 8.250 nan 0.000 0.452 108 I N 1.494 122.028 120.570 -0.061 0.000 2.331 108 I HA 0.072 4.242 4.170 0.001 0.000 0.292 108 I C 0.566 176.591 176.117 -0.154 0.000 0.998 108 I CA -0.091 61.148 61.300 -0.101 0.000 1.267 108 I CB 1.543 39.466 38.000 -0.128 0.000 1.386 108 I HN -0.063 nan 8.210 nan 0.000 0.476 109 K N 3.849 124.164 120.400 -0.142 0.000 2.391 109 K HA 0.283 4.603 4.320 0.001 0.000 0.197 109 K C -0.048 176.439 176.600 -0.188 0.000 1.087 109 K CA 0.252 56.446 56.287 -0.154 0.000 1.012 109 K CB 0.629 33.076 32.500 -0.088 0.000 0.925 109 K HN 0.376 nan 8.250 nan 0.000 0.547 110 K N -0.812 119.484 120.400 -0.173 0.000 2.422 110 K HA 0.176 4.496 4.320 0.001 0.000 0.251 110 K C -0.716 175.823 176.600 -0.101 0.000 0.933 110 K CA -0.646 55.569 56.287 -0.121 0.000 0.798 110 K CB 1.149 33.641 32.500 -0.013 0.000 1.238 110 K HN 0.002 nan 8.250 nan 0.000 0.428 111 W N 1.402 122.712 121.300 0.017 0.000 2.632 111 W HA -0.137 4.524 4.660 0.001 0.000 0.248 111 W C 0.647 177.180 176.519 0.024 0.000 1.259 111 W CA 0.662 58.021 57.345 0.023 0.000 1.288 111 W CB 0.231 29.705 29.460 0.023 0.000 1.136 111 W HN 0.647 nan 8.180 nan 0.000 0.640 112 D N -2.307 118.219 120.400 0.210 0.000 2.501 112 D HA -0.030 4.610 4.640 0.001 0.000 0.224 112 D C -0.034 176.317 176.300 0.084 0.000 1.202 112 D CA -0.221 53.864 54.000 0.141 0.000 0.829 112 D CB -0.727 40.140 40.800 0.112 0.000 1.023 112 D HN -0.085 nan 8.370 nan 0.000 0.499 113 D N 2.252 122.688 120.400 0.059 0.000 2.520 113 D HA -0.111 4.530 4.640 0.001 0.000 0.243 113 D C 1.496 177.819 176.300 0.039 0.000 1.160 113 D CA 0.355 54.369 54.000 0.024 0.000 0.877 113 D CB 0.932 41.725 40.800 -0.012 0.000 1.150 113 D HN 0.449 nan 8.370 nan 0.000 0.494 114 E N 3.326 123.545 120.200 0.032 0.000 2.236 114 E HA -0.323 4.028 4.350 0.001 0.000 0.205 114 E C 1.540 178.162 176.600 0.036 0.000 1.028 114 E CA 1.537 57.957 56.400 0.033 0.000 0.827 114 E CB -0.267 29.447 29.700 0.024 0.000 0.735 114 E HN 0.487 nan 8.360 nan 0.000 0.470 115 A N 1.217 124.054 122.820 0.029 0.000 1.978 115 A HA -0.102 4.219 4.320 0.001 0.000 0.220 115 A C 2.227 179.841 177.584 0.050 0.000 1.170 115 A CA 1.483 53.538 52.037 0.030 0.000 0.636 115 A CB -0.452 18.558 19.000 0.016 0.000 0.810 115 A HN 0.345 nan 8.150 nan 0.000 0.448 116 I N -0.995 119.617 120.570 0.070 0.000 2.494 116 I HA -0.079 4.091 4.170 0.001 0.000 0.250 116 I C 2.889 179.066 176.117 0.100 0.000 1.112 116 I CA 0.698 62.063 61.300 0.109 0.000 1.438 116 I CB -0.374 37.731 38.000 0.175 0.000 1.111 116 I HN 0.287 nan 8.210 nan 0.000 0.431 117 A N 2.253 125.125 122.820 0.087 0.000 1.958 117 A HA -0.303 4.017 4.320 0.001 0.000 0.221 117 A C 2.175 179.793 177.584 0.057 0.000 1.178 117 A CA 2.575 54.655 52.037 0.071 0.000 0.642 117 A CB -0.600 18.436 19.000 0.060 0.000 0.816 117 A HN 0.524 nan 8.150 nan 0.000 0.453 118 K N 0.186 120.617 120.400 0.051 0.000 2.211 118 K HA 0.060 4.380 4.320 0.001 0.000 0.203 118 K C 1.395 178.022 176.600 0.046 0.000 1.050 118 K CA 1.521 57.833 56.287 0.041 0.000 0.945 118 K CB -0.634 31.886 32.500 0.034 0.000 0.732 118 K HN 0.447 nan 8.250 nan 0.000 0.451 119 L N 0.469 121.726 121.223 0.057 0.000 2.341 119 L HA 0.073 4.414 4.340 0.001 0.000 0.214 119 L C 0.433 177.343 176.870 0.068 0.000 1.115 119 L CA 0.429 55.307 54.840 0.064 0.000 0.820 119 L CB -0.186 41.920 42.059 0.079 0.000 0.944 119 L HN 0.296 nan 8.230 nan 0.000 0.452 120 N N 0.548 119.288 118.700 0.068 0.000 2.735 120 N HA 0.215 4.955 4.740 0.001 0.000 0.312 120 N C -2.452 173.087 175.510 0.048 0.000 1.843 120 N CA -0.904 52.184 53.050 0.062 0.000 0.945 120 N CB 0.777 39.308 38.487 0.074 0.000 1.299 120 N HN 0.070 nan 8.380 nan 0.000 0.489 121 P HA 0.036 nan 4.420 nan 0.000 0.265 121 P C 0.963 178.280 177.300 0.029 0.000 1.193 121 P CA 0.965 64.085 63.100 0.033 0.000 0.765 121 P CB 0.856 32.574 31.700 0.030 0.000 0.823 122 G N 1.276 110.091 108.800 0.025 0.000 2.176 122 G HA2 -0.251 3.710 3.960 0.001 0.000 0.253 122 G HA3 -0.251 3.710 3.960 0.001 0.000 0.253 122 G C -0.327 174.584 174.900 0.018 0.000 0.979 122 G CA 0.149 45.261 45.100 0.020 0.000 0.641 122 G HN 0.629 nan 8.290 nan 0.000 0.530 123 L N 0.451 121.687 121.223 0.023 0.000 2.309 123 L HA 0.861 5.202 4.340 0.001 0.000 0.282 123 L C -0.127 176.755 176.870 0.021 0.000 1.036 123 L CA -1.160 53.691 54.840 0.018 0.000 0.806 123 L CB 1.332 43.403 42.059 0.021 0.000 1.220 123 L HN 0.013 nan 8.230 nan 0.000 0.429 124 K N 4.995 125.402 120.400 0.012 0.000 2.267 124 K HA 0.466 4.786 4.320 0.001 0.000 0.282 124 K C -1.130 175.479 176.600 0.014 0.000 1.078 124 K CA -0.154 56.142 56.287 0.015 0.000 0.903 124 K CB 0.494 32.998 32.500 0.008 0.000 1.111 124 K HN 0.370 nan 8.250 nan 0.000 0.475 125 L N 5.743 126.988 121.223 0.036 0.000 2.307 125 L HA 0.443 4.783 4.340 0.001 0.000 0.282 125 L C -1.927 174.980 176.870 0.063 0.000 1.051 125 L CA -2.321 52.548 54.840 0.048 0.000 0.804 125 L CB 0.935 43.057 42.059 0.106 0.000 1.197 125 L HN 0.515 nan 8.230 nan 0.000 0.431 126 P HA 0.073 nan 4.420 nan 0.000 0.268 126 P C -0.325 177.054 177.300 0.133 0.000 1.205 126 P CA -0.296 62.841 63.100 0.062 0.000 0.771 126 P CB 0.680 32.392 31.700 0.021 0.000 0.858 127 S N 1.470 117.232 115.700 0.102 0.000 4.069 127 S HA 0.095 4.566 4.470 0.001 0.000 0.192 127 S C 0.388 175.058 174.600 0.117 0.000 1.441 127 S CA -0.093 58.171 58.200 0.106 0.000 0.994 127 S CB -0.703 62.537 63.200 0.066 0.000 1.456 127 S HN 0.430 nan 8.310 nan 0.000 0.458 128 Q N 2.096 122.011 119.800 0.190 0.000 2.274 128 Q HA 0.356 4.697 4.340 0.001 0.000 0.260 128 Q C -0.659 175.469 176.000 0.213 0.000 0.974 128 Q CA -0.666 55.254 55.803 0.196 0.000 0.876 128 Q CB 0.649 29.518 28.738 0.219 0.000 1.297 128 Q HN 0.415 nan 8.270 nan 0.000 0.446 129 N N 2.640 121.406 118.700 0.110 0.000 2.492 129 N HA 0.202 4.942 4.740 0.001 0.000 0.260 129 N C -0.454 175.060 175.510 0.007 0.000 1.215 129 N CA 0.081 53.143 53.050 0.020 0.000 0.923 129 N CB 0.485 38.974 38.487 0.004 0.000 1.092 129 N HN 0.519 nan 8.380 nan 0.000 0.448 130 I N 1.183 121.620 120.570 -0.222 0.000 2.474 130 I HA 0.290 4.460 4.170 0.001 0.000 0.287 130 I C 0.242 176.269 176.117 -0.151 0.000 1.048 130 I CA -0.424 60.655 61.300 -0.368 0.000 1.383 130 I CB 0.705 38.235 38.000 -0.783 0.000 1.412 130 I HN 0.541 nan 8.210 nan 0.000 0.531 131 A N 6.677 129.470 122.820 -0.044 0.000 2.319 131 A HA 0.670 4.990 4.320 0.001 0.000 0.310 131 A C -0.705 176.821 177.584 -0.097 0.000 1.152 131 A CA -0.483 51.518 52.037 -0.060 0.000 0.783 131 A CB 1.170 20.168 19.000 -0.003 0.000 1.184 131 A HN 0.429 nan 8.150 nan 0.000 0.474 132 V N 2.716 122.520 119.914 -0.183 0.000 2.539 132 V HA 0.527 4.648 4.120 0.001 0.000 0.292 132 V C -0.137 175.825 176.094 -0.220 0.000 1.045 132 V CA -0.302 61.835 62.300 -0.272 0.000 0.945 132 V CB 1.537 33.098 31.823 -0.438 0.000 0.993 132 V HN 0.651 nan 8.190 nan 0.000 0.464 133 V N 5.387 125.199 119.914 -0.170 0.000 2.656 133 V HA 0.786 4.907 4.120 0.001 0.000 0.307 133 V C -0.355 175.646 176.094 -0.156 0.000 1.051 133 V CA -0.834 61.353 62.300 -0.187 0.000 0.893 133 V CB 2.001 33.745 31.823 -0.131 0.000 0.999 133 V HN 1.083 nan 8.190 nan 0.000 0.426 134 R N 2.840 123.158 120.500 -0.304 0.000 2.869 134 R HA 0.723 5.063 4.340 0.001 0.000 0.263 134 R C -0.821 175.202 176.300 -0.461 0.000 1.066 134 R CA -1.056 54.781 56.100 -0.437 0.000 0.960 134 R CB 0.731 30.459 30.300 -0.953 0.000 1.221 134 R HN 0.371 nan 8.270 nan 0.000 0.474 135 R N 0.057 120.357 120.500 -0.334 0.000 2.490 135 R HA 0.390 4.730 4.340 0.001 0.000 0.280 135 R C 0.128 176.374 176.300 -0.090 0.000 1.077 135 R CA 0.219 56.234 56.100 -0.142 0.000 1.065 135 R CB 1.236 31.577 30.300 0.069 0.000 1.003 135 R HN 0.909 nan 8.270 nan 0.000 0.470 136 A N 2.059 124.856 122.820 -0.039 0.000 2.387 136 A HA 0.062 4.382 4.320 0.001 0.000 0.234 136 A C -0.255 177.369 177.584 0.067 0.000 1.253 136 A CA -0.005 52.038 52.037 0.010 0.000 0.894 136 A CB -0.082 18.920 19.000 0.004 0.000 0.963 136 A HN 0.707 nan 8.150 nan 0.000 0.508 137 D N -1.470 118.984 120.400 0.089 0.000 2.645 137 D HA 0.442 5.083 4.640 0.001 0.000 0.228 137 D C 0.271 176.661 176.300 0.149 0.000 1.148 137 D CA -0.251 53.811 54.000 0.103 0.000 0.860 137 D CB 0.715 41.557 40.800 0.070 0.000 1.548 137 D HN 0.034 nan 8.370 nan 0.000 0.460 138 G N -0.303 108.581 108.800 0.141 0.000 2.321 138 G HA2 0.391 4.351 3.960 0.001 0.000 0.237 138 G HA3 0.391 4.351 3.960 0.001 0.000 0.237 138 G C -0.223 174.775 174.900 0.163 0.000 1.282 138 G CA 0.106 45.302 45.100 0.159 0.000 0.886 138 G HN 0.453 nan 8.290 nan 0.000 0.528 139 S N 0.133 115.956 115.700 0.204 0.000 2.542 139 S HA 0.546 5.016 4.470 0.001 0.000 0.276 139 S C 1.156 175.892 174.600 0.227 0.000 1.148 139 S CA 0.248 58.565 58.200 0.195 0.000 0.886 139 S CB 1.224 64.546 63.200 0.203 0.000 1.109 139 S HN 1.023 nan 8.310 nan 0.000 0.458 140 G N 1.889 110.784 108.800 0.158 0.000 2.421 140 G HA2 -0.140 3.821 3.960 0.001 0.000 0.216 140 G HA3 -0.140 3.821 3.960 0.001 0.000 0.216 140 G C 0.793 175.807 174.900 0.190 0.000 1.171 140 G CA 1.179 46.359 45.100 0.134 0.000 0.775 140 G HN 0.762 nan 8.290 nan 0.000 0.543 141 D N 0.851 121.345 120.400 0.157 0.000 2.149 141 D HA -0.079 4.562 4.640 0.001 0.000 0.198 141 D C 2.781 179.254 176.300 0.289 0.000 0.990 141 D CA 1.263 55.382 54.000 0.198 0.000 0.839 141 D CB -0.317 40.609 40.800 0.210 0.000 0.948 141 D HN 0.263 nan 8.370 nan 0.000 0.460 142 S N 0.143 116.053 115.700 0.351 0.000 2.368 142 S HA -0.107 4.363 4.470 0.001 0.000 0.224 142 S C 1.641 176.406 174.600 0.276 0.000 1.029 142 S CA 0.281 58.715 58.200 0.390 0.000 0.988 142 S CB -0.311 63.179 63.200 0.484 0.000 0.838 142 S HN 0.246 nan 8.310 nan 0.000 0.462 143 F N 2.421 122.455 119.950 0.141 0.000 2.171 143 F HA -0.072 4.455 4.527 0.001 0.000 0.300 143 F C 1.996 177.831 175.800 0.059 0.000 1.090 143 F CA 0.842 58.893 58.000 0.084 0.000 1.293 143 F CB -0.392 38.647 39.000 0.065 0.000 1.013 143 F HN -0.036 nan 8.300 nan 0.000 0.486 144 V N -0.245 119.869 119.914 0.334 0.000 2.453 144 V HA -0.229 3.891 4.120 0.001 0.000 0.247 144 V C 2.147 178.298 176.094 0.094 0.000 1.048 144 V CA 1.744 64.175 62.300 0.219 0.000 1.049 144 V CB -0.932 30.989 31.823 0.164 0.000 0.672 144 V HN 0.413 nan 8.190 nan 0.000 0.457 145 F N 2.217 122.095 119.950 -0.120 0.000 2.113 145 F HA -0.186 4.341 4.527 0.001 0.000 0.297 145 F C 2.678 178.328 175.800 -0.249 0.000 1.103 145 F CA 2.135 59.983 58.000 -0.254 0.000 1.248 145 F CB -0.729 37.880 39.000 -0.651 0.000 0.999 145 F HN 0.290 nan 8.300 nan 0.000 0.475 146 T N -2.809 111.617 114.554 -0.215 0.000 2.915 146 T HA -0.128 4.223 4.350 0.001 0.000 0.269 146 T C 2.212 176.744 174.700 -0.280 0.000 1.071 146 T CA 1.359 63.305 62.100 -0.257 0.000 1.132 146 T CB -0.823 67.974 68.868 -0.118 0.000 0.878 146 T HN 0.218 nan 8.240 nan 0.000 0.479 147 S N 0.624 116.147 115.700 -0.295 0.000 2.368 147 S HA -0.038 4.432 4.470 0.001 0.000 0.225 147 S C 1.600 176.106 174.600 -0.158 0.000 1.030 147 S CA 1.085 59.137 58.200 -0.248 0.000 0.999 147 S CB -0.575 62.547 63.200 -0.130 0.000 0.844 147 S HN 0.669 nan 8.310 nan 0.000 0.459 148 Y N 2.281 122.396 120.300 -0.309 0.000 2.114 148 Y HA -0.044 4.506 4.550 0.001 0.000 0.284 148 Y C 1.878 177.522 175.900 -0.427 0.000 1.143 148 Y CA 1.258 59.153 58.100 -0.343 0.000 1.135 148 Y CB -0.754 37.475 38.460 -0.385 0.000 0.980 148 Y HN 0.141 nan 8.280 nan 0.000 0.499 149 L N -0.044 120.638 121.223 -0.902 0.000 2.079 149 L HA -0.246 4.094 4.340 0.001 0.000 0.210 149 L C 2.689 179.173 176.870 -0.643 0.000 1.081 149 L CA 1.259 55.429 54.840 -1.117 0.000 0.752 149 L CB -0.981 40.061 42.059 -1.695 0.000 0.896 149 L HN 0.387 nan 8.230 nan 0.000 0.433 150 A N -0.099 122.545 122.820 -0.294 0.000 2.067 150 A HA -0.173 4.148 4.320 0.001 0.000 0.219 150 A C 2.226 179.727 177.584 -0.137 0.000 1.158 150 A CA 1.321 53.334 52.037 -0.041 0.000 0.661 150 A CB -0.221 18.774 19.000 -0.008 0.000 0.801 150 A HN 0.367 nan 8.150 nan 0.000 0.452 151 K N -0.432 119.833 120.400 -0.224 0.000 2.305 151 K HA 0.027 4.348 4.320 0.001 0.000 0.199 151 K C 1.483 177.951 176.600 -0.221 0.000 1.047 151 K CA 1.213 57.390 56.287 -0.183 0.000 0.976 151 K CB 0.115 32.526 32.500 -0.149 0.000 0.765 151 K HN 0.507 nan 8.250 nan 0.000 0.474 152 V N -2.452 117.250 119.914 -0.353 0.000 3.621 152 V HA 0.156 4.277 4.120 0.001 0.000 0.263 152 V C 0.332 176.282 176.094 -0.240 0.000 1.272 152 V CA -0.236 61.870 62.300 -0.323 0.000 1.080 152 V CB -0.032 31.494 31.823 -0.495 0.000 0.816 152 V HN 0.135 nan 8.190 nan 0.000 0.451 153 N N 0.955 119.523 118.700 -0.220 0.000 2.483 153 N HA 0.205 4.946 4.740 0.001 0.000 0.267 153 N C 0.499 175.987 175.510 -0.036 0.000 0.998 153 N CA -0.061 52.921 53.050 -0.114 0.000 0.918 153 N CB 2.564 40.989 38.487 -0.105 0.000 1.215 153 N HN 0.260 nan 8.380 nan 0.000 0.500 154 E N 2.499 122.678 120.200 -0.035 0.000 2.033 154 E HA -0.275 4.075 4.350 0.001 0.000 0.199 154 E C 1.395 177.992 176.600 -0.005 0.000 1.011 154 E CA 2.025 58.410 56.400 -0.025 0.000 0.815 154 E CB 0.094 29.777 29.700 -0.029 0.000 0.755 154 E HN 0.803 nan 8.360 nan 0.000 0.451 155 E N -0.228 119.979 120.200 0.012 0.000 2.049 155 E HA -0.244 4.106 4.350 0.001 0.000 0.198 155 E C 1.962 178.574 176.600 0.019 0.000 1.007 155 E CA 1.578 57.986 56.400 0.012 0.000 0.809 155 E CB -0.575 29.142 29.700 0.029 0.000 0.749 155 E HN 0.551 nan 8.360 nan 0.000 0.450 156 W N 2.045 123.278 121.300 -0.112 0.000 2.325 156 W HA -0.233 4.428 4.660 0.001 0.000 0.299 156 W C 2.001 178.425 176.519 -0.160 0.000 1.215 156 W CA 1.974 59.237 57.345 -0.136 0.000 1.244 156 W CB -0.254 29.101 29.460 -0.175 0.000 1.140 156 W HN 0.139 nan 8.180 nan 0.000 0.523 157 K N 0.598 121.022 120.400 0.041 0.000 2.025 157 K HA -0.181 4.139 4.320 0.001 0.000 0.207 157 K C 1.750 178.263 176.600 -0.146 0.000 1.049 157 K CA 1.834 58.087 56.287 -0.057 0.000 0.933 157 K CB -0.484 31.998 32.500 -0.030 0.000 0.714 157 K HN 0.241 nan 8.250 nan 0.000 0.438 158 N N 0.327 118.958 118.700 -0.116 0.000 2.106 158 N HA -0.126 4.615 4.740 0.001 0.000 0.188 158 N C 1.208 176.618 175.510 -0.167 0.000 1.029 158 N CA 1.689 54.667 53.050 -0.120 0.000 0.848 158 N CB -0.102 38.334 38.487 -0.084 0.000 1.007 158 N HN 0.266 nan 8.380 nan 0.000 0.423 159 N N -0.707 117.867 118.700 -0.210 0.000 2.392 159 N HA 0.015 4.756 4.740 0.001 0.000 0.177 159 N C 1.198 176.485 175.510 -0.371 0.000 1.066 159 N CA 0.163 53.066 53.050 -0.245 0.000 0.895 159 N CB 0.915 39.290 38.487 -0.187 0.000 0.988 159 N HN 0.094 nan 8.380 nan 0.000 0.457 160 V N -2.200 117.364 119.914 -0.583 0.000 3.193 160 V HA 0.487 4.608 4.120 0.001 0.000 0.237 160 V C 0.797 176.484 176.094 -0.679 0.000 1.447 160 V CA 0.797 62.649 62.300 -0.747 0.000 1.227 160 V CB -0.092 31.004 31.823 -1.211 0.000 1.040 160 V HN 0.245 nan 8.190 nan 0.000 0.458 161 G N 1.555 109.937 108.800 -0.696 0.000 2.692 161 G HA2 -0.156 3.804 3.960 0.001 0.000 0.248 161 G HA3 -0.156 3.804 3.960 0.001 0.000 0.248 161 G C 0.143 174.890 174.900 -0.255 0.000 1.340 161 G CA 0.607 45.482 45.100 -0.375 0.000 0.896 161 G HN 1.886 nan 8.290 nan 0.000 0.570 162 T N -1.927 112.509 114.554 -0.198 0.000 2.944 162 T HA 0.928 5.279 4.350 0.001 0.000 0.284 162 T C 0.586 175.104 174.700 -0.303 0.000 1.010 162 T CA 0.656 62.599 62.100 -0.260 0.000 1.025 162 T CB 1.849 70.503 68.868 -0.356 0.000 1.079 162 T HN 2.785 nan 8.240 nan 0.000 0.516 163 G N -0.164 108.398 108.800 -0.398 0.000 2.350 163 G HA2 0.291 4.251 3.960 0.001 0.000 0.305 163 G HA3 0.291 4.251 3.960 0.001 0.000 0.305 163 G C 0.262 175.161 174.900 -0.002 0.000 1.479 163 G CA 0.069 45.059 45.100 -0.182 0.000 0.949 163 G HN 0.859 nan 8.290 nan 0.000 0.651 164 S N -1.363 114.495 115.700 0.264 0.000 2.507 164 S HA 0.253 4.723 4.470 0.001 0.000 0.235 164 S C 1.023 175.760 174.600 0.228 0.000 0.988 164 S CA 2.078 60.466 58.200 0.313 0.000 0.944 164 S CB -0.210 63.159 63.200 0.282 0.000 0.762 164 S HN 1.327 nan 8.310 nan 0.000 0.526 165 T N 0.277 114.913 114.554 0.136 0.000 2.932 165 T HA 0.583 4.933 4.350 0.001 0.000 0.318 165 T C -1.292 173.362 174.700 -0.076 0.000 1.265 165 T CA -0.241 61.937 62.100 0.131 0.000 1.036 165 T CB 1.527 70.480 68.868 0.142 0.000 1.209 165 T HN 0.229 nan 8.240 nan 0.000 0.484 166 V N 1.109 120.849 119.914 -0.291 0.000 3.181 166 V HA 0.699 4.820 4.120 0.001 0.000 0.308 166 V C -0.777 175.034 176.094 -0.472 0.000 1.214 166 V CA -1.300 60.699 62.300 -0.502 0.000 1.053 166 V CB 2.029 33.378 31.823 -0.790 0.000 1.069 166 V HN 0.824 nan 8.190 nan 0.000 0.441 167 K N 1.792 121.975 120.400 -0.362 0.000 2.183 167 K HA 0.283 4.604 4.320 0.001 0.000 0.272 167 K C -1.271 175.223 176.600 -0.177 0.000 1.113 167 K CA -0.071 56.113 56.287 -0.172 0.000 0.949 167 K CB 0.278 32.696 32.500 -0.137 0.000 1.365 167 K HN 0.667 nan 8.250 nan 0.000 0.420 168 W N 3.691 124.997 121.300 0.011 0.000 2.322 168 W HA 0.069 4.730 4.660 0.001 0.000 0.328 168 W C -1.139 175.402 176.519 0.036 0.000 1.395 168 W CA -1.482 55.904 57.345 0.069 0.000 1.267 168 W CB -0.013 29.537 29.460 0.149 0.000 1.259 168 W HN 0.539 nan 8.180 nan 0.000 0.560 169 P HA -0.060 nan 4.420 nan 0.000 0.216 169 P C -0.260 177.134 177.300 0.158 0.000 1.153 169 P CA 1.459 64.653 63.100 0.156 0.000 0.844 169 P CB 0.244 32.030 31.700 0.143 0.000 0.787 170 I N -5.968 114.727 120.570 0.208 0.000 3.458 170 I HA 0.743 4.914 4.170 0.001 0.000 0.316 170 I C -0.311 175.846 176.117 0.067 0.000 1.202 170 I CA -1.072 60.285 61.300 0.095 0.000 0.929 170 I CB 1.180 39.197 38.000 0.029 0.000 1.340 170 I HN 0.006 nan 8.210 nan 0.000 0.481 171 G N 0.939 109.710 108.800 -0.048 0.000 2.617 171 G HA2 0.205 4.166 3.960 0.001 0.000 0.686 171 G HA3 0.205 4.166 3.960 0.001 0.000 0.686 171 G C -1.770 173.011 174.900 -0.198 0.000 1.214 171 G CA -1.032 43.985 45.100 -0.138 0.000 0.796 171 G HN 0.550 nan 8.290 nan 0.000 0.654 172 L N 0.927 121.967 121.223 -0.304 0.000 2.399 172 L HA 0.760 5.100 4.340 0.001 0.000 0.266 172 L C 1.294 177.939 176.870 -0.375 0.000 1.114 172 L CA 0.518 55.098 54.840 -0.433 0.000 0.804 172 L CB 1.469 43.034 42.059 -0.822 0.000 1.146 172 L HN 1.279 nan 8.230 nan 0.000 0.451 173 G N 1.465 110.088 108.800 -0.294 0.000 2.468 173 G HA2 0.549 4.509 3.960 0.001 0.000 0.315 173 G HA3 0.549 4.509 3.960 0.001 0.000 0.315 173 G C -0.234 174.627 174.900 -0.065 0.000 1.203 173 G CA -0.290 44.688 45.100 -0.203 0.000 0.962 173 G HN 0.845 nan 8.290 nan 0.000 0.476 174 G N 1.337 110.113 108.800 -0.041 0.000 2.395 174 G HA2 0.444 4.405 3.960 0.001 0.000 0.283 174 G HA3 0.444 4.405 3.960 0.001 0.000 0.283 174 G C 0.005 174.907 174.900 0.003 0.000 1.178 174 G CA -0.678 44.478 45.100 0.093 0.000 0.837 174 G HN 0.541 nan 8.290 nan 0.000 0.518 175 K N 1.942 122.354 120.400 0.021 0.000 2.184 175 K HA 0.490 4.810 4.320 0.001 0.000 0.259 175 K C 0.433 177.018 176.600 -0.026 0.000 1.119 175 K CA 0.454 56.742 56.287 0.001 0.000 0.991 175 K CB -0.448 32.063 32.500 0.017 0.000 1.522 175 K HN 1.158 nan 8.250 nan 0.000 0.405 176 G N 2.384 111.154 108.800 -0.051 0.000 2.619 176 G HA2 -0.213 3.747 3.960 0.001 0.000 0.686 176 G HA3 -0.213 3.747 3.960 0.001 0.000 0.686 176 G C 0.118 174.909 174.900 -0.182 0.000 1.256 176 G CA -0.529 44.522 45.100 -0.082 0.000 0.826 176 G HN 0.669 nan 8.290 nan 0.000 0.619 177 N N -0.311 118.202 118.700 -0.311 0.000 2.289 177 N HA -0.127 4.614 4.740 0.001 0.000 0.184 177 N C 1.752 176.953 175.510 -0.514 0.000 1.016 177 N CA 1.749 54.450 53.050 -0.581 0.000 0.872 177 N CB -0.027 37.784 38.487 -1.127 0.000 0.973 177 N HN 0.651 nan 8.380 nan 0.000 0.433 178 D N -0.033 120.187 120.400 -0.300 0.000 2.084 178 D HA -0.106 4.535 4.640 0.001 0.000 0.194 178 D C 2.022 178.264 176.300 -0.098 0.000 0.990 178 D CA 1.151 55.101 54.000 -0.082 0.000 0.826 178 D CB -1.018 39.794 40.800 0.020 0.000 0.971 178 D HN 0.189 nan 8.370 nan 0.000 0.453 179 G N 1.138 109.879 108.800 -0.099 0.000 2.476 179 G HA2 -0.240 3.720 3.960 0.001 0.000 0.218 179 G HA3 -0.240 3.720 3.960 0.001 0.000 0.218 179 G C 1.571 176.442 174.900 -0.049 0.000 1.164 179 G CA 0.761 45.817 45.100 -0.073 0.000 0.768 179 G HN 0.186 nan 8.290 nan 0.000 0.560 180 I N 1.725 122.236 120.570 -0.098 0.000 2.264 180 I HA -0.185 3.985 4.170 0.001 0.000 0.248 180 I C 3.270 179.363 176.117 -0.040 0.000 1.111 180 I CA 1.302 62.548 61.300 -0.090 0.000 1.382 180 I CB -1.105 36.740 38.000 -0.259 0.000 1.060 180 I HN 0.281 nan 8.210 nan 0.000 0.418 181 A N 1.027 123.803 122.820 -0.072 0.000 1.940 181 A HA -0.148 4.173 4.320 0.001 0.000 0.219 181 A C 2.615 180.177 177.584 -0.036 0.000 1.176 181 A CA 1.973 53.989 52.037 -0.034 0.000 0.631 181 A CB -0.678 18.313 19.000 -0.015 0.000 0.814 181 A HN 0.428 nan 8.150 nan 0.000 0.446 182 A N -0.634 122.130 122.820 -0.093 0.000 1.841 182 A HA -0.021 4.300 4.320 0.001 0.000 0.216 182 A C 1.933 179.424 177.584 -0.156 0.000 1.199 182 A CA 1.699 53.627 52.037 -0.181 0.000 0.621 182 A CB -0.963 17.835 19.000 -0.337 0.000 0.835 182 A HN 0.451 nan 8.150 nan 0.000 0.445 183 F N 0.161 120.085 119.950 -0.044 0.000 2.069 183 F HA -0.190 4.338 4.527 0.001 0.000 0.298 183 F C 2.508 178.294 175.800 -0.023 0.000 1.113 183 F CA 1.694 59.673 58.000 -0.036 0.000 1.214 183 F CB -0.994 37.976 39.000 -0.050 0.000 0.978 183 F HN 0.024 nan 8.300 nan 0.000 0.474 184 V N -0.273 119.743 119.914 0.169 0.000 2.469 184 V HA -0.308 3.813 4.120 0.001 0.000 0.251 184 V C 2.093 178.226 176.094 0.065 0.000 1.064 184 V CA 1.952 64.313 62.300 0.101 0.000 1.066 184 V CB -0.807 31.057 31.823 0.069 0.000 0.667 184 V HN 0.455 nan 8.190 nan 0.000 0.461 185 Q N -0.415 119.408 119.800 0.038 0.000 2.204 185 Q HA -0.029 4.312 4.340 0.001 0.000 0.198 185 Q C 2.354 178.362 176.000 0.013 0.000 0.946 185 Q CA 0.756 56.566 55.803 0.013 0.000 0.859 185 Q CB -0.065 28.668 28.738 -0.008 0.000 0.946 185 Q HN 0.555 nan 8.270 nan 0.000 0.474 186 R N 0.065 120.574 120.500 0.015 0.000 2.276 186 R HA 0.103 4.444 4.340 0.001 0.000 0.203 186 R C 0.119 176.453 176.300 0.058 0.000 1.017 186 R CA 0.471 56.582 56.100 0.018 0.000 1.010 186 R CB 0.226 30.518 30.300 -0.013 0.000 0.900 186 R HN 0.063 nan 8.270 nan 0.000 0.469 187 L N 1.373 122.646 121.223 0.084 0.000 2.377 187 L HA 0.390 4.731 4.340 0.001 0.000 0.270 187 L C -2.471 174.447 176.870 0.079 0.000 0.991 187 L CA -2.440 52.455 54.840 0.091 0.000 0.851 187 L CB 2.098 44.233 42.059 0.126 0.000 1.218 187 L HN -0.324 nan 8.230 nan 0.000 0.420 188 P HA 0.085 nan 4.420 nan 0.000 0.263 188 P C 0.867 178.232 177.300 0.108 0.000 1.195 188 P CA 0.828 63.962 63.100 0.056 0.000 0.762 188 P CB 0.932 32.657 31.700 0.041 0.000 0.799 189 G N 2.182 111.063 108.800 0.136 0.000 2.195 189 G HA2 -0.181 3.780 3.960 0.001 0.000 0.246 189 G HA3 -0.181 3.780 3.960 0.001 0.000 0.246 189 G C 0.447 175.632 174.900 0.475 0.000 0.984 189 G CA -0.038 45.283 45.100 0.369 0.000 0.633 189 G HN 0.827 nan 8.290 nan 0.000 0.525 190 A N -0.141 122.828 122.820 0.248 0.000 2.407 190 A HA 0.750 5.070 4.320 0.001 0.000 0.248 190 A C 0.169 177.913 177.584 0.266 0.000 1.082 190 A CA 0.620 52.782 52.037 0.208 0.000 0.785 190 A CB 0.656 19.733 19.000 0.127 0.000 1.020 190 A HN 1.491 nan 8.150 nan 0.000 0.489 191 I N 0.491 121.197 120.570 0.228 0.000 2.730 191 I HA 0.768 4.938 4.170 0.001 0.000 0.298 191 I C 0.079 176.297 176.117 0.168 0.000 1.089 191 I CA -0.212 61.248 61.300 0.266 0.000 1.041 191 I CB 2.267 40.484 38.000 0.362 0.000 1.235 191 I HN 0.843 nan 8.210 nan 0.000 0.423 192 G N 4.552 113.463 108.800 0.185 0.000 2.649 192 G HA2 0.518 4.478 3.960 0.001 0.000 0.290 192 G HA3 0.518 4.478 3.960 0.001 0.000 0.290 192 G C -2.264 172.662 174.900 0.043 0.000 1.426 192 G CA -0.566 44.571 45.100 0.061 0.000 0.794 192 G HN 0.687 nan 8.290 nan 0.000 0.483 193 Y N -0.522 119.691 120.300 -0.145 0.000 2.338 193 Y HA 0.773 5.323 4.550 0.001 0.000 0.333 193 Y C -0.249 175.556 175.900 -0.159 0.000 0.968 193 Y CA -1.555 56.407 58.100 -0.229 0.000 1.123 193 Y CB 1.533 39.544 38.460 -0.748 0.000 1.165 193 Y HN 0.718 nan 8.280 nan 0.000 0.452 194 V N -0.317 119.579 119.914 -0.030 0.000 3.158 194 V HA 0.612 4.733 4.120 0.001 0.000 0.311 194 V C -0.400 175.731 176.094 0.063 0.000 1.181 194 V CA -1.559 60.702 62.300 -0.065 0.000 1.054 194 V CB 1.976 33.742 31.823 -0.094 0.000 1.085 194 V HN 0.794 nan 8.190 nan 0.000 0.446 195 E N 0.147 120.392 120.200 0.075 0.000 2.338 195 E HA 0.176 4.527 4.350 0.001 0.000 0.272 195 E C 0.108 176.834 176.600 0.210 0.000 1.029 195 E CA -0.077 56.421 56.400 0.163 0.000 0.872 195 E CB 0.810 30.663 29.700 0.256 0.000 1.015 195 E HN 0.742 nan 8.360 nan 0.000 0.417 196 Y N 3.823 124.121 120.300 -0.003 0.000 2.030 196 Y HA -0.391 4.160 4.550 0.001 0.000 0.272 196 Y C 2.072 177.971 175.900 -0.001 0.000 1.185 196 Y CA 2.406 60.482 58.100 -0.039 0.000 1.120 196 Y CB -0.547 37.899 38.460 -0.023 0.000 0.955 196 Y HN 0.692 nan 8.280 nan 0.000 0.495 197 A N -0.737 122.083 122.820 -0.001 0.000 1.958 197 A HA -0.269 4.051 4.320 0.001 0.000 0.221 197 A C 2.069 179.525 177.584 -0.214 0.000 1.178 197 A CA 2.067 53.981 52.037 -0.205 0.000 0.642 197 A CB -1.505 17.358 19.000 -0.227 0.000 0.816 197 A HN 0.678 nan 8.150 nan 0.000 0.453 198 Y N -0.309 119.929 120.300 -0.103 0.000 2.070 198 Y HA -0.110 4.440 4.550 0.001 0.000 0.279 198 Y C 3.016 178.865 175.900 -0.085 0.000 1.134 198 Y CA 1.248 59.303 58.100 -0.075 0.000 1.113 198 Y CB -0.878 37.558 38.460 -0.039 0.000 0.981 198 Y HN 0.319 nan 8.280 nan 0.000 0.487 199 A N 0.166 123.051 122.820 0.108 0.000 1.903 199 A HA -0.274 4.047 4.320 0.001 0.000 0.219 199 A C 2.271 179.864 177.584 0.015 0.000 1.191 199 A CA 2.211 54.305 52.037 0.094 0.000 0.638 199 A CB -0.568 18.520 19.000 0.147 0.000 0.823 199 A HN 0.244 nan 8.150 nan 0.000 0.451 200 K N -0.569 119.710 120.400 -0.202 0.000 2.062 200 K HA -0.082 4.239 4.320 0.001 0.000 0.205 200 K C 2.276 178.776 176.600 -0.166 0.000 1.051 200 K CA 1.612 57.743 56.287 -0.261 0.000 0.941 200 K CB -0.355 31.768 32.500 -0.628 0.000 0.719 200 K HN 0.748 nan 8.250 nan 0.000 0.440 201 Q N 0.611 120.306 119.800 -0.176 0.000 2.096 201 Q HA -0.043 4.297 4.340 0.001 0.000 0.197 201 Q C 0.571 176.516 176.000 -0.091 0.000 0.964 201 Q CA 0.998 56.714 55.803 -0.144 0.000 0.838 201 Q CB 0.008 28.625 28.738 -0.202 0.000 0.906 201 Q HN 0.369 nan 8.270 nan 0.000 0.444 202 N N 0.713 119.378 118.700 -0.058 0.000 2.635 202 N HA 0.078 4.819 4.740 0.001 0.000 0.307 202 N C -1.226 174.277 175.510 -0.011 0.000 1.433 202 N CA -0.205 52.830 53.050 -0.025 0.000 0.973 202 N CB -0.234 38.255 38.487 0.003 0.000 1.304 202 N HN 0.058 nan 8.380 nan 0.000 0.507 203 N N 0.987 119.672 118.700 -0.026 0.000 2.777 203 N HA -0.200 4.541 4.740 0.001 0.000 0.301 203 N C -0.977 174.521 175.510 -0.021 0.000 1.107 203 N CA 0.585 53.618 53.050 -0.028 0.000 0.790 203 N CB -0.467 37.993 38.487 -0.044 0.000 0.980 203 N HN 0.501 nan 8.380 nan 0.000 0.584 204 L N 0.529 121.760 121.223 0.013 0.000 2.325 204 L HA 0.730 5.070 4.340 0.001 0.000 0.278 204 L C 0.810 177.658 176.870 -0.037 0.000 1.023 204 L CA -1.171 53.684 54.840 0.024 0.000 0.811 204 L CB 1.497 43.611 42.059 0.093 0.000 1.249 204 L HN 0.380 nan 8.230 nan 0.000 0.431 205 A N 2.222 124.991 122.820 -0.084 0.000 2.332 205 A HA 0.644 4.965 4.320 0.001 0.000 0.258 205 A C -0.977 176.567 177.584 -0.067 0.000 1.087 205 A CA 0.028 51.935 52.037 -0.216 0.000 0.802 205 A CB 0.397 19.304 19.000 -0.155 0.000 1.042 205 A HN 0.659 nan 8.150 nan 0.000 0.489 206 Y N -1.627 118.697 120.300 0.041 0.000 2.840 206 Y HA 0.764 5.314 4.550 0.001 0.000 0.324 206 Y C 0.130 176.097 175.900 0.111 0.000 1.378 206 Y CA -0.631 57.525 58.100 0.094 0.000 1.077 206 Y CB 0.401 38.928 38.460 0.112 0.000 1.361 206 Y HN 0.809 nan 8.280 nan 0.000 0.459 207 T N -1.613 113.223 114.554 0.470 0.000 2.919 207 T HA 0.647 4.998 4.350 0.001 0.000 0.282 207 T C -1.138 173.824 174.700 0.437 0.000 1.020 207 T CA -1.219 61.099 62.100 0.364 0.000 0.994 207 T CB 1.747 70.812 68.868 0.329 0.000 1.180 207 T HN 0.602 nan 8.240 nan 0.000 0.566 208 K N 1.398 122.004 120.400 0.343 0.000 2.339 208 K HA 0.449 4.769 4.320 0.001 0.000 0.264 208 K C -0.245 176.544 176.600 0.315 0.000 0.986 208 K CA -0.887 55.619 56.287 0.365 0.000 0.866 208 K CB 1.332 33.974 32.500 0.238 0.000 1.103 208 K HN 0.312 nan 8.250 nan 0.000 0.441 209 L N 2.706 124.127 121.223 0.329 0.000 2.895 209 L HA 0.458 4.799 4.340 0.001 0.000 0.168 209 L C 0.385 177.287 176.870 0.053 0.000 1.252 209 L CA -0.285 54.595 54.840 0.067 0.000 1.305 209 L CB 0.137 42.003 42.059 -0.321 0.000 2.208 209 L HN 0.598 nan 8.230 nan 0.000 0.503 210 I N -0.381 120.173 120.570 -0.026 0.000 2.534 210 I HA 0.082 4.252 4.170 0.001 0.000 0.286 210 I C -0.056 176.036 176.117 -0.041 0.000 1.094 210 I CA -0.193 61.108 61.300 0.002 0.000 1.055 210 I CB 1.917 39.931 38.000 0.023 0.000 1.225 210 I HN 0.385 nan 8.210 nan 0.000 0.435 211 S N 3.899 119.584 115.700 -0.025 0.000 2.552 211 S HA 0.157 4.627 4.470 0.001 0.000 0.289 211 S C 1.561 176.150 174.600 -0.018 0.000 1.304 211 S CA 0.382 58.563 58.200 -0.032 0.000 1.063 211 S CB 1.060 64.267 63.200 0.012 0.000 0.848 211 S HN 0.757 nan 8.310 nan 0.000 0.499 212 A N 3.930 126.738 122.820 -0.020 0.000 2.159 212 A HA -0.165 4.155 4.320 0.001 0.000 0.222 212 A C 1.615 179.196 177.584 -0.004 0.000 1.163 212 A CA 2.111 54.143 52.037 -0.008 0.000 0.664 212 A CB -0.649 18.348 19.000 -0.006 0.000 0.803 212 A HN 0.878 nan 8.150 nan 0.000 0.470 213 D N -1.959 118.442 120.400 0.002 0.000 2.347 213 D HA 0.248 4.889 4.640 0.001 0.000 0.215 213 D C 1.453 177.757 176.300 0.007 0.000 0.976 213 D CA 1.370 55.374 54.000 0.006 0.000 0.884 213 D CB 0.060 40.867 40.800 0.012 0.000 0.915 213 D HN 0.621 nan 8.370 nan 0.000 0.526 214 G N -0.441 108.363 108.800 0.007 0.000 2.184 214 G HA2 -0.191 3.769 3.960 0.001 0.000 0.206 214 G HA3 -0.191 3.769 3.960 0.001 0.000 0.206 214 G C 0.342 175.252 174.900 0.018 0.000 0.995 214 G CA -0.319 44.787 45.100 0.010 0.000 0.651 214 G HN 0.137 nan 8.290 nan 0.000 0.511 215 K N 0.357 120.771 120.400 0.023 0.000 2.328 215 K HA 0.542 4.862 4.320 0.001 0.000 0.246 215 K C -2.906 173.723 176.600 0.047 0.000 0.955 215 K CA -2.100 54.207 56.287 0.034 0.000 0.817 215 K CB 2.241 34.761 32.500 0.034 0.000 1.208 215 K HN -0.085 nan 8.250 nan 0.000 0.432 216 P HA 0.067 nan 4.420 nan 0.000 0.267 216 P C -0.880 176.488 177.300 0.114 0.000 1.209 216 P CA -0.103 63.049 63.100 0.087 0.000 0.763 216 P CB 0.471 32.221 31.700 0.084 0.000 0.816 217 V N 4.046 124.060 119.914 0.167 0.000 2.483 217 V HA 0.266 4.386 4.120 0.001 0.000 0.297 217 V C 0.104 176.450 176.094 0.421 0.000 1.027 217 V CA -0.369 62.076 62.300 0.243 0.000 0.855 217 V CB 1.967 33.929 31.823 0.232 0.000 0.995 217 V HN 0.395 nan 8.190 nan 0.000 0.424 218 S N 6.283 122.144 115.700 0.269 0.000 2.585 218 S HA 0.552 5.022 4.470 0.001 0.000 0.277 218 S C -2.542 172.013 174.600 -0.076 0.000 1.241 218 S CA -1.034 57.272 58.200 0.178 0.000 1.041 218 S CB 1.508 64.770 63.200 0.104 0.000 0.987 218 S HN 0.581 nan 8.310 nan 0.000 0.512 219 P HA 0.284 nan 4.420 nan 0.000 0.271 219 P C -0.590 176.280 177.300 -0.716 0.000 1.216 219 P CA -0.112 62.380 63.100 -1.013 0.000 0.771 219 P CB 0.571 31.539 31.700 -1.220 0.000 0.864 220 T N -1.756 112.154 114.554 -1.074 0.000 2.977 220 T HA 0.197 4.547 4.350 0.001 0.000 0.345 220 T C 0.747 174.629 174.700 -1.364 0.000 1.562 220 T CA -0.797 60.783 62.100 -0.866 0.000 1.090 220 T CB 0.799 69.419 68.868 -0.413 0.000 1.383 220 T HN 0.272 nan 8.240 nan 0.000 0.484 221 E N 0.942 120.535 120.200 -1.012 0.000 2.114 221 E HA -0.263 4.087 4.350 0.001 0.000 0.199 221 E C 1.480 177.785 176.600 -0.491 0.000 1.008 221 E CA 2.102 58.053 56.400 -0.749 0.000 0.810 221 E CB -0.126 29.428 29.700 -0.244 0.000 0.739 221 E HN 0.784 nan 8.360 nan 0.000 0.456 222 E N 0.777 120.768 120.200 -0.349 0.000 2.097 222 E HA -0.184 4.166 4.350 0.001 0.000 0.196 222 E C 1.698 178.198 176.600 -0.168 0.000 1.000 222 E CA 1.203 57.487 56.400 -0.193 0.000 0.804 222 E CB -0.160 29.456 29.700 -0.141 0.000 0.740 222 E HN 0.200 nan 8.360 nan 0.000 0.454 223 N N -0.493 118.044 118.700 -0.272 0.000 2.396 223 N HA -0.059 4.681 4.740 0.001 0.000 0.180 223 N C 1.130 176.720 175.510 0.133 0.000 1.028 223 N CA 0.614 53.616 53.050 -0.079 0.000 0.893 223 N CB -0.080 38.383 38.487 -0.041 0.000 0.967 223 N HN 0.121 nan 8.380 nan 0.000 0.440 224 F N 1.170 121.110 119.950 -0.016 0.000 2.128 224 F HA 0.173 4.701 4.527 0.001 0.000 0.295 224 F C 2.408 178.224 175.800 0.028 0.000 1.100 224 F CA 0.103 58.116 58.000 0.022 0.000 1.260 224 F CB -1.318 37.647 39.000 -0.060 0.000 1.009 224 F HN -0.033 nan 8.300 nan 0.000 0.476 225 A N 0.702 123.630 122.820 0.180 0.000 1.892 225 A HA -0.247 4.074 4.320 0.001 0.000 0.218 225 A C 2.155 179.785 177.584 0.077 0.000 1.188 225 A CA 2.110 54.198 52.037 0.085 0.000 0.631 225 A CB -1.025 17.985 19.000 0.017 0.000 0.822 225 A HN 0.347 nan 8.150 nan 0.000 0.447 226 N N 0.337 119.081 118.700 0.072 0.000 2.137 226 N HA -0.137 4.603 4.740 0.001 0.000 0.190 226 N C 1.747 177.320 175.510 0.104 0.000 1.017 226 N CA 1.629 54.721 53.050 0.071 0.000 0.859 226 N CB -0.563 37.960 38.487 0.060 0.000 1.002 226 N HN 0.505 nan 8.380 nan 0.000 0.428 227 A N 0.497 123.406 122.820 0.148 0.000 2.015 227 A HA 0.139 4.459 4.320 0.001 0.000 0.219 227 A C 2.082 179.769 177.584 0.173 0.000 1.163 227 A CA 1.367 53.493 52.037 0.149 0.000 0.646 227 A CB -0.585 18.516 19.000 0.169 0.000 0.806 227 A HN 0.276 nan 8.150 nan 0.000 0.448 228 A N -0.299 122.627 122.820 0.177 0.000 2.248 228 A HA 0.003 4.324 4.320 0.001 0.000 0.210 228 A C 0.973 178.735 177.584 0.298 0.000 1.174 228 A CA 0.610 52.781 52.037 0.223 0.000 0.750 228 A CB -0.435 18.593 19.000 0.046 0.000 0.780 228 A HN 0.475 nan 8.150 nan 0.000 0.478 229 K N 0.688 121.220 120.400 0.220 0.000 2.363 229 K HA 0.395 4.715 4.320 0.001 0.000 0.240 229 K C -0.040 176.682 176.600 0.203 0.000 1.169 229 K CA 0.165 56.578 56.287 0.211 0.000 1.131 229 K CB 0.457 33.024 32.500 0.111 0.000 1.771 229 K HN 0.233 nan 8.250 nan 0.000 0.380 230 G N 1.255 110.220 108.800 0.275 0.000 2.975 230 G HA2 0.562 4.523 3.960 0.001 0.000 0.299 230 G HA3 0.562 4.523 3.960 0.001 0.000 0.299 230 G C -0.409 174.403 174.900 -0.147 0.000 1.587 230 G CA 0.044 45.185 45.100 0.068 0.000 1.052 230 G HN 0.541 nan 8.290 nan 0.000 0.545 231 A N 2.014 124.753 122.820 -0.136 0.000 6.624 231 A HA 0.077 4.397 4.320 0.001 0.000 0.226 231 A C 0.133 177.451 177.584 -0.443 0.000 2.318 231 A CA 0.360 52.243 52.037 -0.257 0.000 0.686 231 A CB -1.068 17.756 19.000 -0.293 0.000 0.893 231 A HN 1.462 nan 8.150 nan 0.000 0.362 232 D N -1.175 118.983 120.400 -0.404 0.000 2.253 232 D HA 0.499 5.140 4.640 0.001 0.000 0.249 232 D C -0.311 175.612 176.300 -0.628 0.000 1.049 232 D CA 0.011 53.774 54.000 -0.394 0.000 0.929 232 D CB 0.593 41.309 40.800 -0.140 0.000 1.176 232 D HN 0.678 nan 8.370 nan 0.000 0.437 233 W N 0.635 121.683 121.300 -0.421 0.000 1.513 233 W HA 0.331 4.991 4.660 0.001 0.000 0.311 233 W C 0.327 176.184 176.519 -1.104 0.000 0.821 233 W CA -0.682 56.105 57.345 -0.929 0.000 2.622 233 W CB 0.326 29.531 29.460 -0.426 0.000 1.907 233 W HN 0.180 nan 8.180 nan 0.000 0.562 234 S N 0.586 115.983 115.700 -0.505 0.000 2.701 234 S HA 0.161 4.632 4.470 0.001 0.000 0.242 234 S C 1.313 176.079 174.600 0.277 0.000 1.025 234 S CA -0.112 58.070 58.200 -0.030 0.000 1.016 234 S CB 0.526 63.748 63.200 0.037 0.000 0.977 234 S HN 0.415 nan 8.310 nan 0.000 0.546 235 K N -0.456 120.062 120.400 0.197 0.000 1.730 235 K HA -0.045 4.276 4.320 0.001 0.000 0.106 235 K C 0.343 177.166 176.600 0.371 0.000 2.380 235 K CA 0.546 57.156 56.287 0.538 0.000 1.129 235 K CB -0.599 32.093 32.500 0.320 0.000 2.650 235 K HN 0.060 nan 8.250 nan 0.000 0.393 236 T N 1.419 116.009 114.554 0.059 0.000 3.327 236 T HA 0.242 4.592 4.350 0.001 0.000 0.241 236 T C 0.497 175.164 174.700 -0.054 0.000 0.907 236 T CA -0.323 61.782 62.100 0.008 0.000 0.931 236 T CB -0.727 68.106 68.868 -0.059 0.000 1.112 236 T HN 0.209 nan 8.240 nan 0.000 0.589 237 F N 1.486 121.419 119.950 -0.027 0.000 2.481 237 F HA 0.070 4.598 4.527 0.001 0.000 0.297 237 F C 1.864 177.601 175.800 -0.105 0.000 1.095 237 F CA 0.137 58.138 58.000 0.002 0.000 1.465 237 F CB -0.551 38.484 39.000 0.058 0.000 1.098 237 F HN 0.386 nan 8.300 nan 0.000 0.585 238 A N 1.100 123.901 122.820 -0.031 0.000 2.752 238 A HA 0.063 4.384 4.320 0.001 0.000 0.292 238 A C 0.313 177.846 177.584 -0.085 0.000 1.597 238 A CA 0.076 52.038 52.037 -0.125 0.000 1.241 238 A CB -0.621 18.317 19.000 -0.104 0.000 1.061 238 A HN 0.143 nan 8.150 nan 0.000 0.576 239 Q N 1.710 121.525 119.800 0.024 0.000 2.357 239 Q HA 0.188 4.529 4.340 0.001 0.000 0.266 239 Q C -1.104 174.981 176.000 0.141 0.000 1.021 239 Q CA -0.232 55.569 55.803 -0.003 0.000 0.784 239 Q CB 1.945 30.538 28.738 -0.241 0.000 1.243 239 Q HN 0.798 nan 8.270 nan 0.000 0.465 240 D N 3.592 124.035 120.400 0.071 0.000 2.317 240 D HA 0.138 4.778 4.640 0.001 0.000 0.234 240 D C 0.096 176.451 176.300 0.092 0.000 1.112 240 D CA -0.416 53.655 54.000 0.118 0.000 0.840 240 D CB 1.080 41.947 40.800 0.112 0.000 1.078 240 D HN 0.330 nan 8.370 nan 0.000 0.486 241 L N 3.418 124.715 121.223 0.124 0.000 2.611 241 L HA 0.070 4.410 4.340 0.001 0.000 0.229 241 L C 1.270 178.170 176.870 0.051 0.000 1.137 241 L CA 0.119 55.025 54.840 0.110 0.000 0.901 241 L CB -0.281 41.874 42.059 0.160 0.000 1.098 241 L HN 0.438 nan 8.230 nan 0.000 0.456 242 T N -3.409 111.167 114.554 0.036 0.000 2.907 242 T HA 0.167 4.517 4.350 0.001 0.000 0.298 242 T C 0.835 175.543 174.700 0.013 0.000 1.017 242 T CA -0.451 61.643 62.100 -0.009 0.000 1.118 242 T CB 0.549 69.440 68.868 0.038 0.000 0.948 242 T HN 0.215 nan 8.240 nan 0.000 0.531 243 N N 1.743 120.432 118.700 -0.019 0.000 2.705 243 N HA -0.171 4.569 4.740 0.001 0.000 0.255 243 N C -0.410 175.103 175.510 0.004 0.000 1.008 243 N CA 0.554 53.615 53.050 0.018 0.000 0.742 243 N CB -0.631 37.920 38.487 0.106 0.000 0.906 243 N HN 0.674 nan 8.380 nan 0.000 0.541 244 Q N 0.345 120.145 119.800 -0.000 0.000 2.260 244 Q HA 0.342 4.683 4.340 0.001 0.000 0.238 244 Q C 0.408 176.416 176.000 0.014 0.000 0.948 244 Q CA -0.005 55.808 55.803 0.016 0.000 0.895 244 Q CB 0.873 29.637 28.738 0.045 0.000 1.218 244 Q HN 0.320 nan 8.270 nan 0.000 0.470 245 K N -0.396 120.014 120.400 0.017 0.000 2.132 245 K HA 0.752 5.073 4.320 0.001 0.000 0.241 245 K C -0.041 176.576 176.600 0.027 0.000 1.000 245 K CA -0.148 56.149 56.287 0.016 0.000 0.911 245 K CB 1.150 33.655 32.500 0.008 0.000 1.093 245 K HN 0.818 nan 8.250 nan 0.000 0.460 246 G N 0.340 109.155 108.800 0.025 0.000 2.381 246 G HA2 -0.088 3.872 3.960 0.001 0.000 0.672 246 G HA3 -0.088 3.872 3.960 0.001 0.000 0.672 246 G C -1.512 173.406 174.900 0.030 0.000 1.324 246 G CA -1.020 44.097 45.100 0.029 0.000 0.975 246 G HN 0.469 nan 8.290 nan 0.000 0.593 247 E N 0.480 120.697 120.200 0.029 0.000 2.343 247 E HA 0.393 4.744 4.350 0.001 0.000 0.269 247 E C -0.343 176.280 176.600 0.040 0.000 1.047 247 E CA -0.193 56.225 56.400 0.030 0.000 0.874 247 E CB 0.651 30.365 29.700 0.023 0.000 1.033 247 E HN 0.481 nan 8.360 nan 0.000 0.409 248 D N 0.388 120.816 120.400 0.047 0.000 2.701 248 D HA -0.196 4.444 4.640 0.001 0.000 0.235 248 D C -0.839 175.514 176.300 0.089 0.000 1.155 248 D CA 1.056 55.093 54.000 0.062 0.000 0.649 248 D CB -1.107 39.715 40.800 0.037 0.000 1.050 248 D HN 0.479 nan 8.370 nan 0.000 0.425 249 A N 0.579 123.454 122.820 0.092 0.000 2.260 249 A HA 0.308 4.628 4.320 0.001 0.000 0.312 249 A C 0.181 177.857 177.584 0.153 0.000 1.321 249 A CA -0.635 51.470 52.037 0.115 0.000 0.928 249 A CB 0.479 19.521 19.000 0.069 0.000 1.158 249 A HN 0.383 nan 8.150 nan 0.000 0.542 250 W N 6.901 128.237 121.300 0.059 0.000 2.381 250 W HA 0.165 4.825 4.660 0.001 0.000 0.321 250 W C -1.930 174.585 176.519 -0.005 0.000 1.407 250 W CA -1.869 55.516 57.345 0.068 0.000 1.274 250 W CB 1.174 30.778 29.460 0.240 0.000 1.310 250 W HN 0.625 nan 8.180 nan 0.000 0.551 251 P HA -0.121 nan 4.420 nan 0.000 0.228 251 P C 0.295 177.087 177.300 -0.847 0.000 1.151 251 P CA 1.318 63.991 63.100 -0.711 0.000 0.770 251 P CB 0.306 31.595 31.700 -0.685 0.000 0.786 252 I N 0.091 120.056 120.570 -1.010 0.000 2.620 252 I HA 0.227 4.397 4.170 0.001 0.000 0.280 252 I C -0.187 175.889 176.117 -0.069 0.000 1.143 252 I CA -0.255 60.747 61.300 -0.496 0.000 1.163 252 I CB 0.811 38.566 38.000 -0.408 0.000 1.461 252 I HN -0.291 nan 8.210 nan 0.000 0.530 253 T N 2.247 116.762 114.554 -0.065 0.000 2.912 253 T HA 0.716 5.067 4.350 0.001 0.000 0.288 253 T C -0.114 174.568 174.700 -0.029 0.000 1.030 253 T CA -0.760 61.318 62.100 -0.037 0.000 1.020 253 T CB 2.061 70.969 68.868 0.067 0.000 1.056 253 T HN 0.530 nan 8.240 nan 0.000 0.480 254 S N 0.305 115.965 115.700 -0.068 0.000 2.541 254 S HA 0.781 5.251 4.470 0.001 0.000 0.271 254 S C -0.449 174.132 174.600 -0.031 0.000 1.133 254 S CA -0.805 57.372 58.200 -0.038 0.000 0.876 254 S CB 2.074 65.198 63.200 -0.127 0.000 1.105 254 S HN 0.715 nan 8.310 nan 0.000 0.470 255 T N 0.122 114.679 114.554 0.005 0.000 2.708 255 T HA 0.850 5.200 4.350 0.001 0.000 0.256 255 T C -0.587 174.050 174.700 -0.105 0.000 0.946 255 T CA -0.079 61.999 62.100 -0.036 0.000 1.039 255 T CB 1.604 70.406 68.868 -0.109 0.000 1.557 255 T HN 1.064 nan 8.240 nan 0.000 0.576 256 T N -0.277 114.100 114.554 -0.294 0.000 2.821 256 T HA 0.671 5.022 4.350 0.001 0.000 0.306 256 T C -2.067 172.303 174.700 -0.551 0.000 1.313 256 T CA -0.581 61.412 62.100 -0.179 0.000 1.012 256 T CB 0.727 69.722 68.868 0.212 0.000 1.298 256 T HN 0.368 nan 8.240 nan 0.000 0.502 257 F N 1.793 121.771 119.950 0.047 0.000 2.579 257 F HA 0.756 5.284 4.527 0.001 0.000 0.324 257 F C -0.122 175.563 175.800 -0.191 0.000 1.058 257 F CA -1.153 56.782 58.000 -0.109 0.000 0.944 257 F CB 1.570 40.495 39.000 -0.125 0.000 1.245 257 F HN 0.288 nan 8.300 nan 0.000 0.477 258 I N 3.885 124.233 120.570 -0.369 0.000 2.433 258 I HA 0.370 4.540 4.170 0.001 0.000 0.292 258 I C -0.922 174.953 176.117 -0.402 0.000 1.001 258 I CA -0.711 60.282 61.300 -0.512 0.000 1.119 258 I CB 1.596 38.807 38.000 -1.315 0.000 1.289 258 I HN 0.296 nan 8.210 nan 0.000 0.438 259 L N 7.186 128.355 121.223 -0.090 0.000 2.322 259 L HA 0.649 4.989 4.340 0.001 0.000 0.281 259 L C -0.101 176.806 176.870 0.062 0.000 1.014 259 L CA -0.450 54.367 54.840 -0.038 0.000 0.815 259 L CB 1.815 43.849 42.059 -0.041 0.000 1.247 259 L HN 0.446 nan 8.230 nan 0.000 0.421 260 I N 0.394 121.031 120.570 0.113 0.000 3.074 260 I HA 0.439 4.609 4.170 0.001 0.000 0.310 260 I C -0.441 175.723 176.117 0.078 0.000 1.153 260 I CA -1.031 60.345 61.300 0.127 0.000 0.993 260 I CB 2.452 40.613 38.000 0.268 0.000 1.237 260 I HN 0.418 nan 8.210 nan 0.000 0.443 261 H N 2.189 121.365 119.070 0.177 0.000 2.525 261 H HA 0.266 4.822 4.556 0.001 0.000 0.339 261 H C 0.156 175.564 175.328 0.132 0.000 1.109 261 H CA -0.159 55.974 56.048 0.141 0.000 1.352 261 H CB 1.975 31.800 29.762 0.104 0.000 1.461 261 H HN 0.520 nan 8.280 nan 0.000 0.533 262 K N 0.799 121.352 120.400 0.255 0.000 2.147 262 K HA -0.085 4.236 4.320 0.001 0.000 0.205 262 K C 0.558 177.223 176.600 0.109 0.000 1.049 262 K CA 0.995 57.374 56.287 0.154 0.000 0.936 262 K CB 0.369 32.949 32.500 0.134 0.000 0.722 262 K HN 0.510 nan 8.250 nan 0.000 0.446 263 D N 1.085 121.553 120.400 0.114 0.000 2.381 263 D HA 0.042 4.683 4.640 0.001 0.000 0.235 263 D C -0.855 175.485 176.300 0.066 0.000 1.068 263 D CA -0.235 53.805 54.000 0.067 0.000 0.832 263 D CB 0.946 41.770 40.800 0.040 0.000 1.101 263 D HN -0.054 nan 8.370 nan 0.000 0.515 264 Q N 3.198 123.033 119.800 0.060 0.000 2.322 264 Q HA 0.045 4.385 4.340 0.001 0.000 0.256 264 Q C 1.001 177.020 176.000 0.033 0.000 0.960 264 Q CA -0.366 55.473 55.803 0.059 0.000 0.934 264 Q CB 2.141 30.914 28.738 0.058 0.000 1.200 264 Q HN 0.510 nan 8.270 nan 0.000 0.435 265 K N 2.329 122.743 120.400 0.024 0.000 2.366 265 K HA -0.016 4.305 4.320 0.001 0.000 0.198 265 K C -0.127 176.485 176.600 0.020 0.000 1.044 265 K CA 0.909 57.203 56.287 0.012 0.000 0.973 265 K CB 0.506 33.005 32.500 -0.002 0.000 0.767 265 K HN 0.267 nan 8.250 nan 0.000 0.475 266 K N 1.399 121.819 120.400 0.033 0.000 2.842 266 K HA 0.241 4.561 4.320 0.001 0.000 0.176 266 K C -2.393 174.229 176.600 0.037 0.000 1.080 266 K CA -1.730 54.578 56.287 0.034 0.000 0.954 266 K CB 1.734 34.259 32.500 0.042 0.000 1.203 266 K HN -0.198 nan 8.250 nan 0.000 0.611 267 P HA -0.274 nan 4.420 nan 0.000 0.219 267 P C 0.900 178.210 177.300 0.017 0.000 1.144 267 P CA 1.255 64.368 63.100 0.020 0.000 0.806 267 P CB 0.248 31.955 31.700 0.011 0.000 0.771 268 E N -0.512 119.699 120.200 0.018 0.000 2.031 268 E HA -0.228 4.122 4.350 0.001 0.000 0.193 268 E C 1.693 178.308 176.600 0.024 0.000 0.994 268 E CA 0.967 57.376 56.400 0.015 0.000 0.800 268 E CB -0.959 28.749 29.700 0.014 0.000 0.752 268 E HN 0.214 nan 8.360 nan 0.000 0.447 269 Q N 0.810 120.635 119.800 0.042 0.000 1.990 269 Q HA -0.052 4.288 4.340 0.001 0.000 0.200 269 Q C 2.573 178.614 176.000 0.069 0.000 0.980 269 Q CA 1.744 57.586 55.803 0.064 0.000 0.832 269 Q CB -1.110 27.682 28.738 0.090 0.000 0.897 269 Q HN 0.517 nan 8.270 nan 0.000 0.427 270 G N 1.335 110.176 108.800 0.068 0.000 2.503 270 G HA2 -0.336 3.624 3.960 0.001 0.000 0.221 270 G HA3 -0.336 3.624 3.960 0.001 0.000 0.221 270 G C 1.562 176.457 174.900 -0.007 0.000 1.131 270 G CA 2.248 47.379 45.100 0.052 0.000 0.756 270 G HN 0.534 nan 8.290 nan 0.000 0.572 271 T N -0.559 113.990 114.554 -0.009 0.000 2.622 271 T HA -0.115 4.236 4.350 0.001 0.000 0.266 271 T C 1.998 176.679 174.700 -0.031 0.000 1.047 271 T CA 1.488 63.569 62.100 -0.032 0.000 1.159 271 T CB -0.346 68.514 68.868 -0.014 0.000 0.863 271 T HN 0.201 nan 8.240 nan 0.000 0.422 272 E N 0.964 121.167 120.200 0.005 0.000 2.160 272 E HA -0.098 4.252 4.350 0.001 0.000 0.195 272 E C 2.384 179.009 176.600 0.042 0.000 0.991 272 E CA 0.762 57.181 56.400 0.032 0.000 0.810 272 E CB -0.455 29.266 29.700 0.035 0.000 0.742 272 E HN 0.463 nan 8.360 nan 0.000 0.466 273 V N 1.395 121.335 119.914 0.043 0.000 2.332 273 V HA -0.286 3.835 4.120 0.001 0.000 0.248 273 V C 2.606 178.727 176.094 0.046 0.000 1.055 273 V CA 1.559 63.914 62.300 0.092 0.000 1.038 273 V CB -0.572 31.326 31.823 0.124 0.000 0.651 273 V HN 0.239 nan 8.190 nan 0.000 0.450 274 L N -0.666 120.422 121.223 -0.225 0.000 1.988 274 L HA -0.190 4.150 4.340 0.001 0.000 0.207 274 L C 2.592 179.214 176.870 -0.413 0.000 1.071 274 L CA 1.834 56.249 54.840 -0.708 0.000 0.744 274 L CB -0.818 40.544 42.059 -1.161 0.000 0.893 274 L HN 0.216 nan 8.230 nan 0.000 0.433 275 K N -0.249 120.063 120.400 -0.146 0.000 2.059 275 K HA -0.271 4.049 4.320 0.001 0.000 0.212 275 K C 2.083 178.704 176.600 0.034 0.000 1.050 275 K CA 2.102 58.411 56.287 0.037 0.000 0.927 275 K CB -0.409 32.153 32.500 0.104 0.000 0.714 275 K HN 0.095 nan 8.250 nan 0.000 0.447 276 F N 0.783 120.586 119.950 -0.246 0.000 2.065 276 F HA -0.219 4.309 4.527 0.001 0.000 0.298 276 F C 1.704 177.129 175.800 -0.625 0.000 1.112 276 F CA 1.520 59.111 58.000 -0.682 0.000 1.212 276 F CB -0.635 37.907 39.000 -0.763 0.000 0.975 276 F HN -0.064 nan 8.300 nan 0.000 0.476 277 F N 0.500 120.042 119.950 -0.680 0.000 2.407 277 F HA -0.057 4.470 4.527 0.001 0.000 0.299 277 F C 2.282 177.618 175.800 -0.773 0.000 1.097 277 F CA 1.498 58.997 58.000 -0.836 0.000 1.422 277 F CB -0.808 37.919 39.000 -0.455 0.000 1.067 277 F HN 0.043 nan 8.300 nan 0.000 0.539 278 D N -1.201 119.089 120.400 -0.183 0.000 2.194 278 D HA -0.207 4.434 4.640 0.001 0.000 0.204 278 D C 2.000 178.265 176.300 -0.058 0.000 0.964 278 D CA 0.795 54.797 54.000 0.004 0.000 0.846 278 D CB -0.259 40.705 40.800 0.273 0.000 0.962 278 D HN 0.340 nan 8.370 nan 0.000 0.490 279 W N 1.269 122.404 121.300 -0.276 0.000 2.409 279 W HA 0.016 4.676 4.660 0.001 0.000 0.299 279 W C 2.124 178.386 176.519 -0.428 0.000 1.203 279 W CA 2.060 59.264 57.345 -0.237 0.000 1.298 279 W CB -0.463 28.900 29.460 -0.162 0.000 1.127 279 W HN -0.024 nan 8.180 nan 0.000 0.528 280 A N -0.295 122.056 122.820 -0.781 0.000 1.902 280 A HA -0.218 4.103 4.320 0.001 0.000 0.217 280 A C 1.856 178.885 177.584 -0.924 0.000 1.181 280 A CA 1.749 52.911 52.037 -1.458 0.000 0.623 280 A CB -1.466 16.314 19.000 -2.034 0.000 0.818 280 A HN 0.466 nan 8.150 nan 0.000 0.443 281 Y N 0.252 120.212 120.300 -0.567 0.000 2.181 281 Y HA -0.130 4.420 4.550 0.001 0.000 0.288 281 Y C 2.349 178.054 175.900 -0.324 0.000 1.146 281 Y CA 1.145 59.043 58.100 -0.338 0.000 1.164 281 Y CB -0.797 37.546 38.460 -0.194 0.000 0.982 281 Y HN 0.324 nan 8.280 nan 0.000 0.515 282 K N -0.741 119.557 120.400 -0.169 0.000 2.026 282 K HA -0.125 4.196 4.320 0.001 0.000 0.208 282 K C 1.689 178.105 176.600 -0.307 0.000 1.048 282 K CA 2.190 58.363 56.287 -0.190 0.000 0.929 282 K CB -0.247 32.167 32.500 -0.144 0.000 0.713 282 K HN 0.461 nan 8.250 nan 0.000 0.439 283 T N -4.803 109.389 114.554 -0.604 0.000 3.016 283 T HA 0.129 4.479 4.350 0.001 0.000 0.271 283 T C 1.490 175.826 174.700 -0.607 0.000 0.968 283 T CA 0.059 61.807 62.100 -0.587 0.000 0.891 283 T CB 0.920 69.382 68.868 -0.676 0.000 1.149 283 T HN 0.140 nan 8.240 nan 0.000 0.524 284 G N 0.736 109.055 108.800 -0.802 0.000 3.088 284 G HA2 0.455 4.416 3.960 0.001 0.000 0.212 284 G HA3 0.455 4.416 3.960 0.001 0.000 0.212 284 G C 1.407 176.378 174.900 0.118 0.000 1.173 284 G CA 0.360 45.182 45.100 -0.463 0.000 0.779 284 G HN 0.606 nan 8.290 nan 0.000 0.540 285 A N 0.932 123.753 122.820 0.001 0.000 1.933 285 A HA -0.029 4.292 4.320 0.001 0.000 0.218 285 A C 2.183 179.834 177.584 0.112 0.000 1.175 285 A CA 1.822 53.917 52.037 0.097 0.000 0.628 285 A CB -0.253 18.757 19.000 0.016 0.000 0.814 285 A HN 0.338 nan 8.150 nan 0.000 0.444 286 K N -0.367 120.078 120.400 0.075 0.000 2.057 286 K HA -0.171 4.150 4.320 0.001 0.000 0.206 286 K C 2.071 178.734 176.600 0.105 0.000 1.050 286 K CA 1.671 58.002 56.287 0.074 0.000 0.935 286 K CB -0.206 32.324 32.500 0.050 0.000 0.715 286 K HN 0.646 nan 8.250 nan 0.000 0.439 287 Q N -0.544 119.351 119.800 0.159 0.000 2.364 287 Q HA -0.078 4.262 4.340 0.001 0.000 0.207 287 Q C 1.727 177.758 176.000 0.051 0.000 0.970 287 Q CA 1.037 56.927 55.803 0.146 0.000 0.888 287 Q CB 0.109 29.006 28.738 0.265 0.000 0.951 287 Q HN 0.346 nan 8.270 nan 0.000 0.469 288 A N 1.076 123.953 122.820 0.096 0.000 1.871 288 A HA -0.076 4.244 4.320 0.001 0.000 0.211 288 A C 1.590 179.250 177.584 0.126 0.000 1.207 288 A CA 0.907 52.944 52.037 0.000 0.000 0.620 288 A CB -0.393 18.660 19.000 0.087 0.000 0.860 288 A HN 0.323 nan 8.150 nan 0.000 0.450 289 N N 0.329 119.102 118.700 0.121 0.000 2.149 289 N HA -0.166 4.574 4.740 0.001 0.000 0.188 289 N C 0.663 176.233 175.510 0.100 0.000 1.019 289 N CA 1.285 54.401 53.050 0.109 0.000 0.857 289 N CB -0.209 38.321 38.487 0.072 0.000 0.997 289 N HN 0.333 nan 8.380 nan 0.000 0.426 290 D N 0.184 120.634 120.400 0.083 0.000 2.350 290 D HA -0.044 4.597 4.640 0.001 0.000 0.216 290 D C 0.847 177.184 176.300 0.062 0.000 0.968 290 D CA 0.596 54.633 54.000 0.062 0.000 0.894 290 D CB 0.127 40.959 40.800 0.053 0.000 0.909 290 D HN 0.134 nan 8.370 nan 0.000 0.520 291 L N 0.209 121.496 121.223 0.106 0.000 2.808 291 L HA 0.119 4.460 4.340 0.001 0.000 0.246 291 L C -0.085 176.828 176.870 0.072 0.000 1.153 291 L CA 0.313 55.225 54.840 0.120 0.000 0.956 291 L CB 0.006 42.199 42.059 0.224 0.000 1.270 291 L HN -0.153 nan 8.230 nan 0.000 0.528 292 D N -1.934 118.532 120.400 0.109 0.000 3.099 292 D HA -0.259 4.382 4.640 0.001 0.000 0.213 292 D C -0.249 176.143 176.300 0.154 0.000 1.121 292 D CA 0.798 54.899 54.000 0.168 0.000 0.951 292 D CB -1.585 39.279 40.800 0.107 0.000 1.102 292 D HN 0.234 nan 8.370 nan 0.000 0.423 293 Y N 0.548 120.905 120.300 0.096 0.000 2.323 293 Y HA 0.611 5.161 4.550 0.001 0.000 0.331 293 Y C 1.030 176.990 175.900 0.100 0.000 1.092 293 Y CA -0.342 57.800 58.100 0.070 0.000 1.150 293 Y CB 1.347 39.748 38.460 -0.097 0.000 1.200 293 Y HN 0.033 nan 8.280 nan 0.000 0.472 294 A N 1.688 124.693 122.820 0.308 0.000 2.252 294 A HA 0.753 5.073 4.320 0.001 0.000 0.305 294 A C -0.384 177.298 177.584 0.164 0.000 1.097 294 A CA -0.600 51.558 52.037 0.201 0.000 0.849 294 A CB 0.259 19.395 19.000 0.227 0.000 1.142 294 A HN 0.709 nan 8.150 nan 0.000 0.499 295 S N -0.512 115.245 115.700 0.095 0.000 2.638 295 S HA 0.593 5.064 4.470 0.001 0.000 0.298 295 S C -0.489 174.099 174.600 -0.020 0.000 1.111 295 S CA -0.717 57.522 58.200 0.065 0.000 1.027 295 S CB 0.995 64.226 63.200 0.052 0.000 1.064 295 S HN 0.561 nan 8.310 nan 0.000 0.525 296 L N 2.498 123.665 121.223 -0.093 0.000 2.455 296 L HA 0.309 4.649 4.340 0.001 0.000 0.272 296 L C -2.295 174.423 176.870 -0.253 0.000 1.174 296 L CA -1.282 53.411 54.840 -0.245 0.000 0.869 296 L CB -0.411 41.392 42.059 -0.426 0.000 1.130 296 L HN 0.465 nan 8.230 nan 0.000 0.474 297 P HA 0.091 nan 4.420 nan 0.000 0.271 297 P C 0.139 177.300 177.300 -0.232 0.000 1.218 297 P CA -0.331 62.657 63.100 -0.186 0.000 0.780 297 P CB 0.587 32.202 31.700 -0.141 0.000 0.901 298 D N 0.728 121.025 120.400 -0.171 0.000 2.133 298 D HA -0.163 4.477 4.640 0.001 0.000 0.195 298 D C 1.800 178.003 176.300 -0.162 0.000 0.997 298 D CA 2.046 55.947 54.000 -0.165 0.000 0.840 298 D CB -0.356 40.381 40.800 -0.105 0.000 0.947 298 D HN 0.427 nan 8.370 nan 0.000 0.452 299 S N 0.472 116.098 115.700 -0.123 0.000 2.365 299 S HA -0.154 4.316 4.470 0.001 0.000 0.225 299 S C 2.339 176.854 174.600 -0.142 0.000 1.039 299 S CA 1.342 59.487 58.200 -0.090 0.000 1.033 299 S CB -0.854 62.322 63.200 -0.039 0.000 0.887 299 S HN 0.127 nan 8.310 nan 0.000 0.447 300 V N 2.762 122.522 119.914 -0.256 0.000 2.548 300 V HA -0.097 4.024 4.120 0.001 0.000 0.249 300 V C 2.763 178.593 176.094 -0.440 0.000 1.055 300 V CA 1.293 63.312 62.300 -0.469 0.000 1.065 300 V CB -1.084 30.203 31.823 -0.893 0.000 0.681 300 V HN 0.636 nan 8.190 nan 0.000 0.462 301 V N -1.543 118.110 119.914 -0.435 0.000 2.626 301 V HA -0.137 3.984 4.120 0.001 0.000 0.252 301 V C 2.322 178.217 176.094 -0.332 0.000 1.067 301 V CA 1.974 63.957 62.300 -0.528 0.000 1.081 301 V CB -0.529 30.960 31.823 -0.557 0.000 0.686 301 V HN 0.455 nan 8.190 nan 0.000 0.468 302 E N 1.055 121.125 120.200 -0.216 0.000 2.028 302 E HA -0.176 4.175 4.350 0.001 0.000 0.191 302 E C 2.320 178.854 176.600 -0.111 0.000 0.988 302 E CA 2.034 58.360 56.400 -0.123 0.000 0.799 302 E CB -0.524 29.131 29.700 -0.074 0.000 0.755 302 E HN 0.814 nan 8.360 nan 0.000 0.447 303 Q N -0.436 119.309 119.800 -0.093 0.000 2.061 303 Q HA -0.150 4.190 4.340 0.001 0.000 0.204 303 Q C 2.255 178.236 176.000 -0.032 0.000 0.984 303 Q CA 1.838 57.622 55.803 -0.031 0.000 0.846 303 Q CB -0.266 28.488 28.738 0.026 0.000 0.902 303 Q HN 0.150 nan 8.270 nan 0.000 0.421 304 V N 0.932 120.788 119.914 -0.096 0.000 2.282 304 V HA -0.330 3.790 4.120 0.001 0.000 0.249 304 V C 2.228 177.922 176.094 -0.667 0.000 1.057 304 V CA 2.142 64.320 62.300 -0.203 0.000 1.032 304 V CB -0.590 31.006 31.823 -0.378 0.000 0.645 304 V HN 0.297 nan 8.190 nan 0.000 0.447 305 R N -0.232 119.896 120.500 -0.620 0.000 2.091 305 R HA -0.173 4.168 4.340 0.001 0.000 0.238 305 R C 2.446 178.703 176.300 -0.071 0.000 1.136 305 R CA 1.645 57.474 56.100 -0.453 0.000 0.959 305 R CB -0.615 29.607 30.300 -0.129 0.000 0.856 305 R HN 0.570 nan 8.270 nan 0.000 0.437 306 A N 0.900 123.709 122.820 -0.019 0.000 1.858 306 A HA -0.128 4.192 4.320 0.001 0.000 0.216 306 A C 2.355 179.986 177.584 0.078 0.000 1.190 306 A CA 1.704 53.782 52.037 0.068 0.000 0.617 306 A CB -0.902 18.128 19.000 0.051 0.000 0.827 306 A HN 0.424 nan 8.150 nan 0.000 0.443 307 A N -1.565 121.299 122.820 0.073 0.000 1.986 307 A HA -0.202 4.118 4.320 0.001 0.000 0.220 307 A C 1.948 179.487 177.584 -0.075 0.000 1.171 307 A CA 1.644 53.739 52.037 0.096 0.000 0.640 307 A CB -0.786 18.476 19.000 0.437 0.000 0.811 307 A HN 0.740 nan 8.150 nan 0.000 0.451 308 W N 0.838 122.000 121.300 -0.230 0.000 2.353 308 W HA -0.065 4.595 4.660 0.000 0.000 0.319 308 W C 1.423 177.853 176.519 -0.148 0.000 1.207 308 W CA 1.407 58.545 57.345 -0.344 0.000 1.291 308 W CB -0.641 28.524 29.460 -0.492 0.000 1.159 308 W HN 0.488 nan 8.180 nan 0.000 0.478 309 K N 0.565 121.134 120.400 0.282 0.000 2.278 309 K HA 0.313 4.634 4.320 0.001 0.000 0.237 309 K C 0.047 176.716 176.600 0.115 0.000 1.229 309 K CA 0.669 57.094 56.287 0.229 0.000 1.155 309 K CB 0.454 33.138 32.500 0.306 0.000 1.590 309 K HN -0.109 nan 8.250 nan 0.000 0.290 310 T N -0.059 114.527 114.554 0.054 0.000 3.515 310 T HA 0.006 4.356 4.350 0.001 0.000 0.280 310 T C 0.540 175.234 174.700 -0.010 0.000 0.886 310 T CA -0.339 61.779 62.100 0.030 0.000 0.820 310 T CB -0.263 68.632 68.868 0.044 0.000 1.163 310 T HN 0.509 nan 8.240 nan 0.000 0.805 311 N N 0.463 119.108 118.700 -0.091 0.000 2.273 311 N HA 0.257 4.998 4.740 0.001 0.000 0.192 311 N C -0.199 175.242 175.510 -0.114 0.000 1.132 311 N CA 0.288 53.260 53.050 -0.130 0.000 0.887 311 N CB 1.347 39.648 38.487 -0.310 0.000 1.048 311 N HN 0.352 nan 8.380 nan 0.000 0.490 312 I N 2.819 123.318 120.570 -0.118 0.000 2.354 312 I HA 0.306 4.476 4.170 0.001 0.000 0.292 312 I C 0.168 176.275 176.117 -0.017 0.000 0.989 312 I CA -0.386 60.875 61.300 -0.064 0.000 1.188 312 I CB 1.089 39.026 38.000 -0.105 0.000 1.342 312 I HN -0.043 nan 8.210 nan 0.000 0.457 313 K N 3.366 123.771 120.400 0.008 0.000 2.522 313 K HA 0.592 4.912 4.320 0.001 0.000 0.275 313 K C -1.365 175.247 176.600 0.022 0.000 1.006 313 K CA -0.925 55.371 56.287 0.014 0.000 0.890 313 K CB 1.867 34.377 32.500 0.017 0.000 1.475 313 K HN 0.404 nan 8.250 nan 0.000 0.441 314 D N -0.187 120.223 120.400 0.017 0.000 2.478 314 D HA 0.115 4.756 4.640 0.001 0.000 0.269 314 D C 0.489 176.799 176.300 0.017 0.000 1.232 314 D CA -0.687 53.324 54.000 0.018 0.000 1.059 314 D CB 0.409 41.216 40.800 0.013 0.000 1.104 314 D HN 0.401 nan 8.370 nan 0.000 0.566 315 S N -1.300 114.409 115.700 0.014 0.000 2.488 315 S HA -0.143 4.328 4.470 0.001 0.000 0.246 315 S C 1.405 176.011 174.600 0.010 0.000 0.992 315 S CA 1.077 59.284 58.200 0.011 0.000 0.963 315 S CB -0.646 62.558 63.200 0.007 0.000 0.754 315 S HN 0.609 nan 8.310 nan 0.000 0.519 316 S N -0.419 115.287 115.700 0.010 0.000 2.578 316 S HA 0.503 4.974 4.470 0.001 0.000 0.231 316 S C 1.193 175.800 174.600 0.011 0.000 0.994 316 S CA 0.323 58.529 58.200 0.009 0.000 0.956 316 S CB 0.335 63.539 63.200 0.007 0.000 0.870 316 S HN 0.724 nan 8.310 nan 0.000 0.494 317 G N 1.506 110.314 108.800 0.013 0.000 2.143 317 G HA2 -0.237 3.723 3.960 0.001 0.000 0.249 317 G HA3 -0.237 3.723 3.960 0.001 0.000 0.249 317 G C -0.090 174.818 174.900 0.013 0.000 0.981 317 G CA 0.236 45.345 45.100 0.015 0.000 0.665 317 G HN 0.585 nan 8.290 nan 0.000 0.528 318 K N 0.928 121.334 120.400 0.011 0.000 2.183 318 K HA 0.511 4.832 4.320 0.001 0.000 0.274 318 K C -2.348 174.258 176.600 0.009 0.000 1.009 318 K CA -2.088 54.204 56.287 0.008 0.000 0.888 318 K CB 1.328 33.831 32.500 0.004 0.000 1.078 318 K HN 0.025 nan 8.250 nan 0.000 0.459 319 P HA 0.044 nan 4.420 nan 0.000 0.271 319 P C 0.283 177.588 177.300 0.008 0.000 1.233 319 P CA 0.025 63.134 63.100 0.016 0.000 0.789 319 P CB 0.562 32.278 31.700 0.027 0.000 0.951 320 L N -0.871 120.360 121.223 0.013 0.000 2.781 320 L HA 0.318 4.658 4.340 0.001 0.000 0.245 320 L C 0.153 177.034 176.870 0.017 0.000 1.118 320 L CA 0.192 55.031 54.840 -0.002 0.000 0.918 320 L CB 0.096 42.142 42.059 -0.021 0.000 1.246 320 L HN 0.422 nan 8.230 nan 0.000 0.526 321 Y N 0.000 120.247 120.300 -0.088 0.000 2.660 321 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 321 Y CA 0.000 58.059 58.100 -0.068 0.000 1.940 321 Y CB 0.000 38.363 38.460 -0.162 0.000 1.050 321 Y HN 0.000 nan 8.280 nan 0.000 0.758