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 3fpj_1_B DATA FIRST_RESID 2 DATA SEQUENCE SCYIYWDKIK RIASRLEGMN YHFDEMDTSG VMPLLDEIEE IAHDSTIDFE DATA SEQUENCE SAKHILDDAE MNHALSLIRK FYVNLGMKLQ MEKAQEVIES DSPWETLRSF DATA SEQUENCE YFYPRYLELL KNEAALGRFR RGERAVFIGG GPLPLTGILL SHVYGMRVNV DATA SEQUENCE VEIEPDIAEL SRKVIEGLGV DGVNVITGDE TVIDGLEFDV LMVAALAEPK DATA SEQUENCE RRVFRNIHRY VDTETRIIYR TYTGMRAILY APVSDDDITG FRRAGVVLPS DATA SEQUENCE GKVNNTSVLV FKCPD 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.456 174.600 -0.240 0.000 1.055 2 S CA 0.000 58.099 58.200 -0.168 0.000 1.107 2 S CB 0.000 63.015 63.200 -0.308 0.000 0.593 3 C N 0.990 120.073 119.300 -0.361 0.000 3.628 3 C HA 0.539 5.001 4.460 0.003 0.000 0.335 3 C C -0.867 173.985 174.990 -0.230 0.000 2.721 3 C CA -0.851 58.013 59.018 -0.258 0.000 1.484 3 C CB -2.313 25.296 27.740 -0.218 0.000 2.796 3 C HN 0.606 nan 8.230 nan 0.000 0.449 4 Y N 2.101 122.446 120.300 0.076 0.000 2.526 4 Y HA 0.332 4.883 4.550 0.001 0.000 0.330 4 Y C 1.841 177.829 175.900 0.147 0.000 1.156 4 Y CA -0.037 58.146 58.100 0.138 0.000 1.419 4 Y CB 0.364 38.983 38.460 0.265 0.000 1.250 4 Y HN 0.372 nan 8.280 nan 0.000 0.540 5 I N 0.487 121.166 120.570 0.182 0.000 2.315 5 I HA -0.342 3.830 4.170 0.003 0.000 0.251 5 I C 1.530 177.721 176.117 0.122 0.000 1.125 5 I CA 1.467 62.794 61.300 0.046 0.000 1.392 5 I CB -1.031 36.865 38.000 -0.172 0.000 1.065 5 I HN 0.539 nan 8.210 nan 0.000 0.424 6 Y N 0.090 120.540 120.300 0.251 0.000 2.333 6 Y HA -0.217 4.334 4.550 0.002 0.000 0.290 6 Y C 2.312 178.335 175.900 0.205 0.000 1.144 6 Y CA 0.767 58.979 58.100 0.187 0.000 1.228 6 Y CB -0.674 37.868 38.460 0.137 0.000 0.985 6 Y HN 0.353 nan 8.280 nan 0.000 0.542 7 W N 1.245 122.706 121.300 0.267 0.000 2.332 7 W HA -0.293 4.369 4.660 0.002 0.000 0.321 7 W C 1.869 178.464 176.519 0.126 0.000 1.219 7 W CA 2.451 59.906 57.345 0.183 0.000 1.277 7 W CB -0.739 28.830 29.460 0.182 0.000 1.161 7 W HN 0.163 nan 8.180 nan 0.000 0.476 8 D N 0.160 120.792 120.400 0.387 0.000 2.117 8 D HA -0.180 4.462 4.640 0.003 0.000 0.197 8 D C 2.069 178.433 176.300 0.108 0.000 0.987 8 D CA 1.817 55.950 54.000 0.220 0.000 0.829 8 D CB -0.157 40.764 40.800 0.202 0.000 0.961 8 D HN 0.006 nan 8.370 nan 0.000 0.460 9 K N -0.172 120.310 120.400 0.137 0.000 2.032 9 K HA -0.183 4.138 4.320 0.003 0.000 0.218 9 K C 2.228 178.862 176.600 0.057 0.000 1.054 9 K CA 1.708 58.067 56.287 0.120 0.000 0.941 9 K CB -0.292 32.349 32.500 0.235 0.000 0.720 9 K HN 0.232 nan 8.250 nan 0.000 0.449 10 I N 0.900 121.486 120.570 0.028 0.000 2.179 10 I HA -0.336 3.836 4.170 0.003 0.000 0.242 10 I C 2.173 178.218 176.117 -0.119 0.000 1.088 10 I CA 1.393 62.646 61.300 -0.077 0.000 1.357 10 I CB -0.254 37.656 38.000 -0.151 0.000 1.051 10 I HN 0.166 nan 8.210 nan 0.000 0.409 11 K N 0.592 120.902 120.400 -0.151 0.000 2.063 11 K HA -0.197 4.124 4.320 0.003 0.000 0.208 11 K C 2.268 178.840 176.600 -0.048 0.000 1.048 11 K CA 1.465 57.681 56.287 -0.118 0.000 0.928 11 K CB -0.249 32.197 32.500 -0.090 0.000 0.713 11 K HN 0.353 nan 8.250 nan 0.000 0.442 12 R N 0.581 121.068 120.500 -0.020 0.000 2.092 12 R HA -0.013 4.329 4.340 0.003 0.000 0.231 12 R C 2.395 178.678 176.300 -0.029 0.000 1.119 12 R CA 0.993 57.087 56.100 -0.010 0.000 0.970 12 R CB -0.311 29.994 30.300 0.009 0.000 0.864 12 R HN 0.175 nan 8.270 nan 0.000 0.440 13 I N 0.632 121.176 120.570 -0.043 0.000 2.208 13 I HA -0.288 3.883 4.170 0.003 0.000 0.245 13 I C 2.503 178.563 176.117 -0.096 0.000 1.097 13 I CA 1.392 62.647 61.300 -0.076 0.000 1.363 13 I CB -0.304 37.647 38.000 -0.082 0.000 1.051 13 I HN 0.221 nan 8.210 nan 0.000 0.413 14 A N -0.625 122.151 122.820 -0.073 0.000 1.930 14 A HA -0.172 4.150 4.320 0.003 0.000 0.215 14 A C 2.442 180.014 177.584 -0.021 0.000 1.176 14 A CA 1.683 53.687 52.037 -0.055 0.000 0.632 14 A CB -0.641 18.338 19.000 -0.035 0.000 0.819 14 A HN 0.377 nan 8.150 nan 0.000 0.445 15 S N -0.160 115.530 115.700 -0.017 0.000 2.353 15 S HA -0.246 4.226 4.470 0.003 0.000 0.222 15 S C 2.202 176.797 174.600 -0.009 0.000 1.035 15 S CA 1.799 59.995 58.200 -0.007 0.000 1.025 15 S CB -0.339 62.855 63.200 -0.010 0.000 0.902 15 S HN 0.613 nan 8.310 nan 0.000 0.440 16 R N 0.396 120.881 120.500 -0.025 0.000 2.083 16 R HA -0.037 4.305 4.340 0.003 0.000 0.237 16 R C 2.447 178.726 176.300 -0.036 0.000 1.137 16 R CA 1.833 57.917 56.100 -0.027 0.000 0.951 16 R CB -0.608 29.662 30.300 -0.050 0.000 0.851 16 R HN 0.419 nan 8.270 nan 0.000 0.434 17 L N 0.297 121.469 121.223 -0.085 0.000 2.017 17 L HA -0.200 4.141 4.340 0.003 0.000 0.208 17 L C 2.591 179.466 176.870 0.008 0.000 1.073 17 L CA 1.453 56.242 54.840 -0.085 0.000 0.745 17 L CB -0.482 41.493 42.059 -0.140 0.000 0.894 17 L HN 0.309 nan 8.230 nan 0.000 0.432 18 E N 0.092 120.302 120.200 0.017 0.000 2.085 18 E HA -0.211 4.141 4.350 0.003 0.000 0.194 18 E C 2.132 178.760 176.600 0.047 0.000 0.994 18 E CA 1.242 57.669 56.400 0.044 0.000 0.801 18 E CB -0.155 29.581 29.700 0.060 0.000 0.743 18 E HN 0.504 nan 8.360 nan 0.000 0.453 19 G N 0.789 109.614 108.800 0.041 0.000 2.422 19 G HA2 -0.256 3.706 3.960 0.003 0.000 0.218 19 G HA3 -0.256 3.706 3.960 0.003 0.000 0.218 19 G C 1.492 176.474 174.900 0.137 0.000 1.140 19 G CA 0.637 45.772 45.100 0.059 0.000 0.775 19 G HN 0.228 nan 8.290 nan 0.000 0.545 20 M N 0.728 120.423 119.600 0.158 0.000 2.132 20 M HA -0.045 4.437 4.480 0.003 0.000 0.263 20 M C 2.134 178.560 176.300 0.209 0.000 1.065 20 M CA 1.246 56.680 55.300 0.224 0.000 1.122 20 M CB -0.155 32.538 32.600 0.156 0.000 1.365 20 M HN 0.109 nan 8.290 nan 0.000 0.411 21 N N -0.186 118.601 118.700 0.145 0.000 2.244 21 N HA -0.193 4.549 4.740 0.003 0.000 0.183 21 N C 1.507 177.068 175.510 0.085 0.000 1.016 21 N CA 1.198 54.324 53.050 0.127 0.000 0.866 21 N CB -0.780 37.770 38.487 0.105 0.000 0.980 21 N HN 0.479 nan 8.380 nan 0.000 0.430 22 Y N 1.936 122.176 120.300 -0.100 0.000 2.128 22 Y HA -0.218 4.333 4.550 0.003 0.000 0.284 22 Y C 2.346 178.062 175.900 -0.307 0.000 1.154 22 Y CA 1.767 59.729 58.100 -0.230 0.000 1.149 22 Y CB -0.417 37.830 38.460 -0.356 0.000 0.976 22 Y HN 0.200 nan 8.280 nan 0.000 0.505 23 H N -1.907 117.056 119.070 -0.177 0.000 2.428 23 H HA 0.091 4.649 4.556 0.003 0.000 0.296 23 H C -0.394 174.446 175.328 -0.812 0.000 1.062 23 H CA 1.137 56.888 56.048 -0.494 0.000 1.350 23 H CB -0.168 29.451 29.762 -0.238 0.000 1.403 23 H HN 0.206 nan 8.280 nan 0.000 0.533 24 F N 0.340 120.310 119.950 0.034 0.000 2.607 24 F HA 0.158 4.687 4.527 0.003 0.000 0.322 24 F C 0.452 176.265 175.800 0.022 0.000 1.176 24 F CA -0.952 57.063 58.000 0.026 0.000 0.977 24 F CB 1.942 40.974 39.000 0.052 0.000 1.242 24 F HN -0.221 nan 8.300 nan 0.000 0.465 25 D N 1.373 121.870 120.400 0.161 0.000 2.144 25 D HA -0.090 4.552 4.640 0.003 0.000 0.200 25 D C 0.135 176.513 176.300 0.130 0.000 0.978 25 D CA 1.271 55.340 54.000 0.115 0.000 0.833 25 D CB 0.044 40.883 40.800 0.065 0.000 0.961 25 D HN 0.534 nan 8.370 nan 0.000 0.470 26 E N 0.876 121.169 120.200 0.154 0.000 2.152 26 E HA 0.182 4.534 4.350 0.003 0.000 0.285 26 E C 0.268 176.914 176.600 0.077 0.000 1.043 26 E CA -0.139 56.318 56.400 0.095 0.000 0.839 26 E CB 0.817 30.564 29.700 0.078 0.000 1.069 26 E HN -0.004 nan 8.360 nan 0.000 0.399 27 M N 2.610 122.243 119.600 0.056 0.000 2.239 27 M HA 0.016 4.498 4.480 0.003 0.000 0.348 27 M C -0.144 176.147 176.300 -0.015 0.000 1.239 27 M CA 0.063 55.390 55.300 0.045 0.000 1.114 27 M CB 0.459 33.077 32.600 0.030 0.000 1.641 27 M HN 0.537 nan 8.290 nan 0.000 0.453 28 D N 2.252 122.629 120.400 -0.038 0.000 2.443 28 D HA 0.181 4.823 4.640 0.003 0.000 0.221 28 D C 0.751 177.030 176.300 -0.034 0.000 1.097 28 D CA -0.097 53.858 54.000 -0.075 0.000 0.865 28 D CB 0.947 41.659 40.800 -0.147 0.000 1.034 28 D HN 0.542 nan 8.370 nan 0.000 0.511 29 T N 1.572 116.102 114.554 -0.040 0.000 2.777 29 T HA -0.119 4.233 4.350 0.003 0.000 0.266 29 T C 1.798 176.462 174.700 -0.061 0.000 1.040 29 T CA 1.279 63.352 62.100 -0.045 0.000 1.141 29 T CB 0.059 68.900 68.868 -0.045 0.000 0.868 29 T HN 0.359 nan 8.240 nan 0.000 0.444 30 S N 0.430 116.093 115.700 -0.063 0.000 2.353 30 S HA -0.078 4.393 4.470 0.003 0.000 0.222 30 S C 2.324 176.892 174.600 -0.053 0.000 1.035 30 S CA 1.366 59.526 58.200 -0.068 0.000 1.025 30 S CB -0.859 62.306 63.200 -0.058 0.000 0.902 30 S HN 0.648 nan 8.310 nan 0.000 0.440 31 G N 0.811 109.587 108.800 -0.041 0.000 2.462 31 G HA2 -0.164 3.798 3.960 0.003 0.000 0.220 31 G HA3 -0.164 3.798 3.960 0.003 0.000 0.220 31 G C 1.301 176.205 174.900 0.007 0.000 1.121 31 G CA 1.339 46.423 45.100 -0.026 0.000 0.758 31 G HN 0.619 nan 8.290 nan 0.000 0.559 32 V N -2.713 117.226 119.914 0.042 0.000 3.621 32 V HA 0.264 4.386 4.120 0.003 0.000 0.285 32 V C 2.302 178.478 176.094 0.138 0.000 1.346 32 V CA 0.277 62.659 62.300 0.137 0.000 1.104 32 V CB 0.151 32.181 31.823 0.344 0.000 0.913 32 V HN 0.084 nan 8.190 nan 0.000 0.432 33 M N 1.036 120.641 119.600 0.008 0.000 2.106 33 M HA -0.037 4.444 4.480 0.003 0.000 0.259 33 M C 0.218 176.510 176.300 -0.012 0.000 1.068 33 M CA 1.905 57.164 55.300 -0.067 0.000 1.100 33 M CB -2.686 29.797 32.600 -0.195 0.000 1.351 33 M HN 0.321 nan 8.290 nan 0.000 0.404 34 P HA -0.155 nan 4.420 nan 0.000 0.217 34 P C 1.968 179.285 177.300 0.029 0.000 1.151 34 P CA 1.220 64.327 63.100 0.012 0.000 0.849 34 P CB -0.120 31.582 31.700 0.004 0.000 0.787 35 L N -1.927 119.318 121.223 0.036 0.000 2.068 35 L HA -0.117 4.225 4.340 0.003 0.000 0.204 35 L C 2.279 179.212 176.870 0.106 0.000 1.076 35 L CA 0.736 55.563 54.840 -0.021 0.000 0.753 35 L CB -0.881 41.059 42.059 -0.198 0.000 0.910 35 L HN -0.032 nan 8.230 nan 0.000 0.439 36 L N 0.208 121.613 121.223 0.302 0.000 2.081 36 L HA -0.291 4.051 4.340 0.003 0.000 0.212 36 L C 1.918 178.905 176.870 0.194 0.000 1.080 36 L CA 2.065 57.122 54.840 0.361 0.000 0.754 36 L CB -0.626 41.589 42.059 0.259 0.000 0.893 36 L HN 0.250 nan 8.230 nan 0.000 0.433 37 D N -1.014 119.457 120.400 0.119 0.000 2.183 37 D HA -0.164 4.478 4.640 0.003 0.000 0.203 37 D C 2.032 178.373 176.300 0.069 0.000 0.969 37 D CA 1.054 55.113 54.000 0.098 0.000 0.842 37 D CB 0.083 40.930 40.800 0.078 0.000 0.957 37 D HN 0.513 nan 8.370 nan 0.000 0.484 38 E N -0.374 119.860 120.200 0.056 0.000 2.106 38 E HA -0.122 4.230 4.350 0.003 0.000 0.192 38 E C 2.179 178.792 176.600 0.022 0.000 0.984 38 E CA 0.611 57.035 56.400 0.040 0.000 0.806 38 E CB 0.071 29.785 29.700 0.023 0.000 0.750 38 E HN 0.438 nan 8.360 nan 0.000 0.458 39 I N 1.093 121.681 120.570 0.030 0.000 2.286 39 I HA -0.200 3.972 4.170 0.003 0.000 0.245 39 I C 2.161 178.237 176.117 -0.068 0.000 1.104 39 I CA 0.990 62.291 61.300 0.002 0.000 1.397 39 I CB -0.167 37.884 38.000 0.085 0.000 1.072 39 I HN 0.038 nan 8.210 nan 0.000 0.417 40 E N 0.980 121.138 120.200 -0.070 0.000 2.204 40 E HA -0.248 4.104 4.350 0.003 0.000 0.194 40 E C 1.950 178.342 176.600 -0.347 0.000 0.989 40 E CA 1.295 57.499 56.400 -0.326 0.000 0.824 40 E CB -0.100 29.454 29.700 -0.244 0.000 0.756 40 E HN 0.639 nan 8.360 nan 0.000 0.477 41 E N 0.983 121.128 120.200 -0.093 0.000 2.204 41 E HA -0.159 4.192 4.350 0.003 0.000 0.194 41 E C 1.992 178.594 176.600 0.004 0.000 0.989 41 E CA 0.785 57.190 56.400 0.009 0.000 0.824 41 E CB -0.220 29.527 29.700 0.078 0.000 0.756 41 E HN 0.261 nan 8.360 nan 0.000 0.477 42 I N 1.586 122.099 120.570 -0.095 0.000 2.193 42 I HA -0.160 4.012 4.170 0.003 0.000 0.240 42 I C 2.741 178.687 176.117 -0.284 0.000 1.084 42 I CA 0.917 62.028 61.300 -0.315 0.000 1.365 42 I CB -0.358 37.414 38.000 -0.380 0.000 1.064 42 I HN 0.219 nan 8.210 nan 0.000 0.410 43 A N 0.225 122.915 122.820 -0.217 0.000 1.908 43 A HA -0.261 4.061 4.320 0.003 0.000 0.218 43 A C 1.943 179.568 177.584 0.068 0.000 1.181 43 A CA 1.780 53.743 52.037 -0.124 0.000 0.627 43 A CB -1.245 17.663 19.000 -0.152 0.000 0.818 43 A HN 0.566 nan 8.150 nan 0.000 0.445 44 H N -1.459 117.617 119.070 0.010 0.000 2.539 44 H HA 0.058 4.615 4.556 0.003 0.000 0.267 44 H C -0.214 175.146 175.328 0.054 0.000 0.982 44 H CA -0.208 55.866 56.048 0.043 0.000 1.146 44 H CB 0.207 30.007 29.762 0.064 0.000 1.382 44 H HN 0.369 nan 8.280 nan 0.000 0.577 45 D N 1.288 121.781 120.400 0.155 0.000 2.342 45 D HA -0.056 4.586 4.640 0.003 0.000 0.260 45 D C 1.094 177.478 176.300 0.140 0.000 1.278 45 D CA -0.035 54.059 54.000 0.156 0.000 0.910 45 D CB 0.800 41.710 40.800 0.184 0.000 1.079 45 D HN 0.278 nan 8.370 nan 0.000 0.496 46 S N 1.304 117.079 115.700 0.125 0.000 2.561 46 S HA -0.149 4.323 4.470 0.003 0.000 0.225 46 S C 1.807 176.467 174.600 0.100 0.000 0.977 46 S CA 0.801 59.064 58.200 0.104 0.000 0.926 46 S CB -0.465 62.779 63.200 0.074 0.000 0.769 46 S HN 0.569 nan 8.310 nan 0.000 0.533 47 T N 0.158 114.783 114.554 0.117 0.000 3.035 47 T HA 0.121 4.473 4.350 0.003 0.000 0.268 47 T C 0.580 175.356 174.700 0.127 0.000 1.109 47 T CA 0.115 62.283 62.100 0.114 0.000 1.119 47 T CB -0.798 68.140 68.868 0.117 0.000 0.900 47 T HN 0.531 nan 8.240 nan 0.000 0.503 48 I N 3.399 124.054 120.570 0.142 0.000 2.325 48 I HA 0.303 4.474 4.170 0.003 0.000 0.291 48 I C -0.081 176.119 176.117 0.139 0.000 1.019 48 I CA -1.216 60.160 61.300 0.127 0.000 1.302 48 I CB 0.766 38.834 38.000 0.113 0.000 1.401 48 I HN 0.205 nan 8.210 nan 0.000 0.485 49 D N 5.441 125.916 120.400 0.125 0.000 2.344 49 D HA -0.027 4.614 4.640 0.003 0.000 0.244 49 D C 0.644 177.111 176.300 0.279 0.000 1.134 49 D CA -0.303 53.788 54.000 0.152 0.000 0.930 49 D CB 0.794 41.645 40.800 0.084 0.000 1.175 49 D HN 0.469 nan 8.370 nan 0.000 0.437 50 F N 0.357 120.313 119.950 0.010 0.000 2.202 50 F HA -0.131 4.399 4.527 0.005 0.000 0.301 50 F C 2.385 178.195 175.800 0.016 0.000 1.082 50 F CA 0.781 58.787 58.000 0.010 0.000 1.313 50 F CB -0.671 38.337 39.000 0.013 0.000 1.024 50 F HN 0.386 nan 8.300 nan 0.000 0.495 51 E N 0.013 120.348 120.200 0.226 0.000 2.028 51 E HA -0.119 4.233 4.350 0.003 0.000 0.191 51 E C 2.425 179.098 176.600 0.123 0.000 0.988 51 E CA 1.361 57.850 56.400 0.149 0.000 0.799 51 E CB -0.568 29.203 29.700 0.119 0.000 0.755 51 E HN 0.225 nan 8.360 nan 0.000 0.447 52 S N 1.133 116.884 115.700 0.084 0.000 2.382 52 S HA -0.155 4.317 4.470 0.003 0.000 0.228 52 S C 2.072 176.640 174.600 -0.053 0.000 1.027 52 S CA 1.087 59.272 58.200 -0.024 0.000 0.991 52 S CB -0.241 62.859 63.200 -0.167 0.000 0.823 52 S HN 0.398 nan 8.310 nan 0.000 0.469 53 A N 2.767 125.578 122.820 -0.014 0.000 1.883 53 A HA -0.227 4.095 4.320 0.003 0.000 0.217 53 A C 2.084 179.654 177.584 -0.023 0.000 1.186 53 A CA 1.983 53.994 52.037 -0.043 0.000 0.624 53 A CB -0.617 18.350 19.000 -0.054 0.000 0.822 53 A HN 0.705 nan 8.150 nan 0.000 0.444 54 K N -1.286 119.121 120.400 0.012 0.000 2.103 54 K HA -0.201 4.121 4.320 0.003 0.000 0.204 54 K C 2.039 178.683 176.600 0.073 0.000 1.052 54 K CA 1.321 57.621 56.287 0.022 0.000 0.945 54 K CB -0.717 31.792 32.500 0.015 0.000 0.722 54 K HN 0.647 nan 8.250 nan 0.000 0.443 55 H N 2.289 121.386 119.070 0.046 0.000 2.255 55 H HA -0.199 4.359 4.556 0.003 0.000 0.290 55 H C 2.008 177.423 175.328 0.146 0.000 1.087 55 H CA 2.754 58.866 56.048 0.106 0.000 1.213 55 H CB -0.203 29.659 29.762 0.166 0.000 1.349 55 H HN 0.251 nan 8.280 nan 0.000 0.487 56 I N 0.600 121.282 120.570 0.187 0.000 2.068 56 I HA -0.352 3.819 4.170 0.003 0.000 0.238 56 I C 2.844 179.007 176.117 0.077 0.000 1.046 56 I CA 1.610 63.031 61.300 0.201 0.000 1.306 56 I CB -0.458 37.608 38.000 0.109 0.000 1.023 56 I HN 0.246 nan 8.210 nan 0.000 0.399 57 L N -0.172 121.049 121.223 -0.003 0.000 2.418 57 L HA -0.079 4.263 4.340 0.003 0.000 0.218 57 L C 1.276 178.116 176.870 -0.049 0.000 1.125 57 L CA 0.610 55.416 54.840 -0.057 0.000 0.835 57 L CB -0.356 41.651 42.059 -0.088 0.000 0.953 57 L HN 0.212 nan 8.230 nan 0.000 0.454 58 D N -0.926 119.459 120.400 -0.024 0.000 2.360 58 D HA -0.012 4.630 4.640 0.003 0.000 0.210 58 D C 0.336 176.633 176.300 -0.004 0.000 1.047 58 D CA 0.198 54.185 54.000 -0.021 0.000 0.854 58 D CB -0.023 40.770 40.800 -0.012 0.000 0.936 58 D HN 0.185 nan 8.370 nan 0.000 0.514 59 D N -0.382 120.029 120.400 0.018 0.000 2.455 59 D HA 0.154 4.796 4.640 0.003 0.000 0.241 59 D C 1.274 177.630 176.300 0.094 0.000 1.138 59 D CA 0.005 54.049 54.000 0.074 0.000 0.877 59 D CB 1.080 42.019 40.800 0.232 0.000 1.187 59 D HN 0.003 nan 8.370 nan 0.000 0.451 60 A N 3.681 126.551 122.820 0.083 0.000 2.067 60 A HA -0.150 4.171 4.320 0.003 0.000 0.219 60 A C 1.733 179.371 177.584 0.090 0.000 1.158 60 A CA 1.030 53.105 52.037 0.063 0.000 0.661 60 A CB -0.338 18.692 19.000 0.048 0.000 0.801 60 A HN 0.773 nan 8.150 nan 0.000 0.452 61 E N -1.482 118.827 120.200 0.182 0.000 2.347 61 E HA -0.112 4.239 4.350 0.003 0.000 0.196 61 E C 1.365 178.025 176.600 0.099 0.000 1.008 61 E CA 0.947 57.493 56.400 0.243 0.000 0.852 61 E CB -0.071 29.917 29.700 0.480 0.000 0.783 61 E HN 0.576 nan 8.360 nan 0.000 0.505 62 M N 0.514 120.096 119.600 -0.030 0.000 2.428 62 M HA 0.090 4.572 4.480 0.003 0.000 0.239 62 M C 1.170 177.388 176.300 -0.137 0.000 1.121 62 M CA 0.489 55.616 55.300 -0.289 0.000 1.019 62 M CB -0.021 32.326 32.600 -0.420 0.000 1.485 62 M HN -0.130 nan 8.290 nan 0.000 0.484 63 N N -0.953 117.724 118.700 -0.039 0.000 2.171 63 N HA -0.194 4.548 4.740 0.003 0.000 0.184 63 N C 1.834 177.327 175.510 -0.027 0.000 1.021 63 N CA 1.559 54.587 53.050 -0.036 0.000 0.854 63 N CB -0.112 38.369 38.487 -0.010 0.000 0.994 63 N HN 0.558 nan 8.380 nan 0.000 0.426 64 H N -0.359 118.669 119.070 -0.070 0.000 2.290 64 H HA -0.059 4.498 4.556 0.003 0.000 0.298 64 H C 1.883 177.162 175.328 -0.082 0.000 1.087 64 H CA 2.285 58.295 56.048 -0.063 0.000 1.291 64 H CB -0.362 29.371 29.762 -0.048 0.000 1.369 64 H HN 0.338 nan 8.280 nan 0.000 0.492 65 A N 0.654 123.499 122.820 0.041 0.000 1.865 65 A HA -0.175 4.146 4.320 0.003 0.000 0.217 65 A C 2.420 179.932 177.584 -0.120 0.000 1.191 65 A CA 1.733 53.738 52.037 -0.052 0.000 0.623 65 A CB -1.135 17.784 19.000 -0.135 0.000 0.826 65 A HN 0.496 nan 8.150 nan 0.000 0.444 66 L N 1.052 122.190 121.223 -0.143 0.000 2.043 66 L HA -0.204 4.137 4.340 0.003 0.000 0.212 66 L C 2.779 179.572 176.870 -0.128 0.000 1.075 66 L CA 2.991 57.747 54.840 -0.140 0.000 0.752 66 L CB -0.787 41.185 42.059 -0.145 0.000 0.891 66 L HN 0.562 nan 8.230 nan 0.000 0.432 67 S N -1.420 114.194 115.700 -0.144 0.000 2.399 67 S HA -0.188 4.284 4.470 0.003 0.000 0.231 67 S C 2.053 176.585 174.600 -0.114 0.000 1.022 67 S CA 1.515 59.629 58.200 -0.143 0.000 0.983 67 S CB -0.878 62.224 63.200 -0.163 0.000 0.803 67 S HN 0.517 nan 8.310 nan 0.000 0.480 68 L N 0.218 121.360 121.223 -0.135 0.000 2.131 68 L HA 0.169 4.511 4.340 0.003 0.000 0.206 68 L C 2.532 179.413 176.870 0.018 0.000 1.087 68 L CA 0.866 55.659 54.840 -0.079 0.000 0.767 68 L CB -0.349 41.646 42.059 -0.106 0.000 0.917 68 L HN 0.304 nan 8.230 nan 0.000 0.441 69 I N -0.577 119.991 120.570 -0.004 0.000 2.252 69 I HA -0.256 3.915 4.170 0.003 0.000 0.245 69 I C 2.647 178.856 176.117 0.153 0.000 1.102 69 I CA 1.139 62.482 61.300 0.073 0.000 1.385 69 I CB -0.192 37.803 38.000 -0.008 0.000 1.064 69 I HN 0.154 nan 8.210 nan 0.000 0.414 70 R N 0.540 121.067 120.500 0.045 0.000 2.096 70 R HA -0.193 4.148 4.340 0.003 0.000 0.235 70 R C 2.325 178.718 176.300 0.154 0.000 1.127 70 R CA 1.218 57.354 56.100 0.061 0.000 0.968 70 R CB -0.281 29.975 30.300 -0.074 0.000 0.861 70 R HN 0.306 nan 8.270 nan 0.000 0.440 71 K N 0.354 120.823 120.400 0.114 0.000 2.031 71 K HA -0.152 4.170 4.320 0.003 0.000 0.205 71 K C 1.945 178.643 176.600 0.164 0.000 1.049 71 K CA 1.142 57.497 56.287 0.112 0.000 0.939 71 K CB -0.175 32.364 32.500 0.064 0.000 0.717 71 K HN 0.016 nan 8.250 nan 0.000 0.438 72 F N 1.237 121.226 119.950 0.065 0.000 2.065 72 F HA -0.325 4.204 4.527 0.002 0.000 0.298 72 F C 2.230 178.106 175.800 0.127 0.000 1.112 72 F CA 2.108 60.157 58.000 0.082 0.000 1.212 72 F CB -0.881 38.161 39.000 0.070 0.000 0.975 72 F HN 0.186 nan 8.300 nan 0.000 0.476 73 Y N 0.001 120.264 120.300 -0.062 0.000 2.181 73 Y HA -0.194 4.358 4.550 0.004 0.000 0.288 73 Y C 2.437 178.261 175.900 -0.127 0.000 1.146 73 Y CA 2.064 60.075 58.100 -0.148 0.000 1.164 73 Y CB -0.879 37.585 38.460 0.008 0.000 0.982 73 Y HN 0.024 nan 8.280 nan 0.000 0.515 74 V N 0.683 120.586 119.914 -0.019 0.000 2.453 74 V HA -0.248 3.874 4.120 0.003 0.000 0.247 74 V C 1.647 177.655 176.094 -0.144 0.000 1.048 74 V CA 2.548 64.781 62.300 -0.112 0.000 1.049 74 V CB -0.631 31.257 31.823 0.107 0.000 0.672 74 V HN 0.605 nan 8.190 nan 0.000 0.457 75 N N -0.362 118.271 118.700 -0.110 0.000 2.216 75 N HA -0.113 4.629 4.740 0.003 0.000 0.183 75 N C 1.708 177.129 175.510 -0.148 0.000 1.017 75 N CA 1.266 54.265 53.050 -0.085 0.000 0.861 75 N CB -0.107 38.368 38.487 -0.019 0.000 0.986 75 N HN 0.444 nan 8.380 nan 0.000 0.428 76 L N 1.063 122.102 121.223 -0.306 0.000 2.027 76 L HA 0.029 4.371 4.340 0.003 0.000 0.206 76 L C 2.150 178.929 176.870 -0.153 0.000 1.074 76 L CA 1.690 56.343 54.840 -0.311 0.000 0.745 76 L CB -1.044 40.649 42.059 -0.610 0.000 0.898 76 L HN 0.067 nan 8.230 nan 0.000 0.433 77 G N -0.772 107.906 108.800 -0.203 0.000 2.418 77 G HA2 -0.254 3.707 3.960 0.003 0.000 0.217 77 G HA3 -0.254 3.707 3.960 0.003 0.000 0.217 77 G C 1.521 176.432 174.900 0.019 0.000 1.158 77 G CA 1.029 46.087 45.100 -0.069 0.000 0.771 77 G HN 0.408 nan 8.290 nan 0.000 0.545 78 M N -0.044 119.526 119.600 -0.051 0.000 2.065 78 M HA -0.064 4.418 4.480 0.003 0.000 0.259 78 M C 2.562 178.869 176.300 0.011 0.000 1.069 78 M CA 1.815 57.106 55.300 -0.015 0.000 1.110 78 M CB -0.351 32.233 32.600 -0.027 0.000 1.328 78 M HN 0.144 nan 8.290 nan 0.000 0.405 79 K N 0.739 121.138 120.400 -0.003 0.000 2.026 79 K HA -0.104 4.218 4.320 0.003 0.000 0.208 79 K C 1.828 178.455 176.600 0.046 0.000 1.048 79 K CA 1.173 57.465 56.287 0.008 0.000 0.929 79 K CB -0.192 32.300 32.500 -0.013 0.000 0.713 79 K HN 0.213 nan 8.250 nan 0.000 0.439 80 L N 0.873 122.150 121.223 0.090 0.000 2.013 80 L HA -0.309 4.033 4.340 0.003 0.000 0.212 80 L C 2.661 179.700 176.870 0.282 0.000 1.073 80 L CA 1.601 56.561 54.840 0.200 0.000 0.753 80 L CB -0.541 41.676 42.059 0.264 0.000 0.890 80 L HN 0.330 nan 8.230 nan 0.000 0.432 81 Q N -0.934 119.006 119.800 0.235 0.000 2.030 81 Q HA -0.237 4.104 4.340 0.003 0.000 0.204 81 Q C 2.399 178.371 176.000 -0.047 0.000 0.986 81 Q CA 1.480 57.299 55.803 0.028 0.000 0.843 81 Q CB -0.166 28.567 28.738 -0.009 0.000 0.904 81 Q HN 0.438 nan 8.270 nan 0.000 0.420 82 M N 0.536 120.127 119.600 -0.014 0.000 2.080 82 M HA -0.194 4.287 4.480 0.003 0.000 0.260 82 M C 1.828 178.111 176.300 -0.028 0.000 1.068 82 M CA 1.698 56.981 55.300 -0.029 0.000 1.109 82 M CB -0.940 31.651 32.600 -0.015 0.000 1.342 82 M HN 0.233 nan 8.290 nan 0.000 0.405 83 E N -0.278 119.921 120.200 -0.001 0.000 2.051 83 E HA -0.223 4.129 4.350 0.003 0.000 0.192 83 E C 2.082 178.674 176.600 -0.013 0.000 0.991 83 E CA 1.177 57.576 56.400 -0.001 0.000 0.799 83 E CB -0.111 29.597 29.700 0.015 0.000 0.748 83 E HN 0.187 nan 8.360 nan 0.000 0.449 84 K N 1.146 121.544 120.400 -0.004 0.000 2.057 84 K HA -0.047 4.274 4.320 0.003 0.000 0.206 84 K C 1.825 178.352 176.600 -0.120 0.000 1.050 84 K CA 1.362 57.626 56.287 -0.038 0.000 0.935 84 K CB -0.453 32.016 32.500 -0.051 0.000 0.715 84 K HN 0.106 nan 8.250 nan 0.000 0.439 85 A N 0.293 123.026 122.820 -0.144 0.000 1.902 85 A HA -0.200 4.122 4.320 0.003 0.000 0.217 85 A C 2.192 179.705 177.584 -0.118 0.000 1.181 85 A CA 1.898 53.840 52.037 -0.157 0.000 0.623 85 A CB -0.690 18.225 19.000 -0.142 0.000 0.818 85 A HN 0.431 nan 8.150 nan 0.000 0.443 86 Q N -0.089 119.660 119.800 -0.085 0.000 2.123 86 Q HA -0.106 4.236 4.340 0.003 0.000 0.199 86 Q C 1.886 177.844 176.000 -0.069 0.000 0.966 86 Q CA 1.942 57.704 55.803 -0.069 0.000 0.845 86 Q CB -0.367 28.341 28.738 -0.050 0.000 0.907 86 Q HN 0.741 nan 8.270 nan 0.000 0.439 87 E N -0.943 119.218 120.200 -0.066 0.000 2.058 87 E HA -0.178 4.174 4.350 0.003 0.000 0.194 87 E C 1.898 178.446 176.600 -0.086 0.000 0.997 87 E CA 1.602 57.964 56.400 -0.064 0.000 0.801 87 E CB -0.006 29.663 29.700 -0.053 0.000 0.746 87 E HN 0.215 nan 8.360 nan 0.000 0.450 88 V N 1.415 121.257 119.914 -0.119 0.000 2.287 88 V HA -0.290 3.832 4.120 0.003 0.000 0.248 88 V C 2.296 178.305 176.094 -0.141 0.000 1.053 88 V CA 1.730 63.934 62.300 -0.160 0.000 1.027 88 V CB -0.439 31.246 31.823 -0.231 0.000 0.646 88 V HN 0.286 nan 8.190 nan 0.000 0.447 89 I N 0.090 120.587 120.570 -0.122 0.000 2.264 89 I HA -0.217 3.955 4.170 0.003 0.000 0.248 89 I C 2.384 178.456 176.117 -0.075 0.000 1.111 89 I CA 1.526 62.767 61.300 -0.098 0.000 1.382 89 I CB -0.363 37.586 38.000 -0.086 0.000 1.060 89 I HN 0.416 nan 8.210 nan 0.000 0.418 90 E N -0.151 120.009 120.200 -0.066 0.000 2.442 90 E HA 0.046 4.397 4.350 0.003 0.000 0.195 90 E C 0.969 177.540 176.600 -0.048 0.000 1.030 90 E CA 0.091 56.461 56.400 -0.050 0.000 0.869 90 E CB 0.096 29.770 29.700 -0.043 0.000 0.857 90 E HN 0.232 nan 8.360 nan 0.000 0.505 91 S N 1.199 116.863 115.700 -0.060 0.000 2.565 91 S HA 0.032 4.504 4.470 0.003 0.000 0.276 91 S C 0.538 175.113 174.600 -0.042 0.000 1.326 91 S CA -0.488 57.680 58.200 -0.052 0.000 1.045 91 S CB 0.906 64.066 63.200 -0.068 0.000 0.918 91 S HN -0.079 nan 8.310 nan 0.000 0.505 92 D N 1.720 122.104 120.400 -0.026 0.000 2.333 92 D HA 0.068 4.710 4.640 0.003 0.000 0.208 92 D C 0.408 176.707 176.300 -0.002 0.000 0.984 92 D CA 0.574 54.566 54.000 -0.013 0.000 0.873 92 D CB 0.213 41.008 40.800 -0.008 0.000 0.935 92 D HN 0.520 nan 8.370 nan 0.000 0.521 93 S N 0.250 115.946 115.700 -0.007 0.000 2.080 93 S HA 0.289 4.761 4.470 0.003 0.000 0.162 93 S C -1.940 172.653 174.600 -0.012 0.000 1.618 93 S CA -1.114 57.094 58.200 0.013 0.000 1.200 93 S CB 1.781 64.990 63.200 0.015 0.000 1.135 93 S HN -0.138 nan 8.310 nan 0.000 0.455 94 P HA -0.116 nan 4.420 nan 0.000 0.216 94 P C 0.692 177.834 177.300 -0.263 0.000 1.153 94 P CA 1.217 64.206 63.100 -0.184 0.000 0.858 94 P CB -0.073 31.472 31.700 -0.258 0.000 0.789 95 W N 0.670 121.914 121.300 -0.094 0.000 2.407 95 W HA -0.035 4.627 4.660 0.003 0.000 0.305 95 W C 2.803 179.238 176.519 -0.139 0.000 1.196 95 W CA 1.086 58.359 57.345 -0.121 0.000 1.311 95 W CB -0.789 28.611 29.460 -0.101 0.000 1.135 95 W HN 0.055 nan 8.180 nan 0.000 0.514 96 E N -0.251 120.009 120.200 0.101 0.000 2.097 96 E HA -0.236 4.116 4.350 0.003 0.000 0.196 96 E C 1.837 178.407 176.600 -0.051 0.000 1.000 96 E CA 2.233 58.642 56.400 0.015 0.000 0.804 96 E CB -0.218 29.492 29.700 0.017 0.000 0.740 96 E HN 0.103 nan 8.360 nan 0.000 0.454 97 T N 1.382 115.897 114.554 -0.066 0.000 2.746 97 T HA -0.158 4.194 4.350 0.003 0.000 0.267 97 T C 1.781 176.413 174.700 -0.113 0.000 1.039 97 T CA 1.109 63.159 62.100 -0.083 0.000 1.142 97 T CB -0.287 68.526 68.868 -0.093 0.000 0.866 97 T HN 0.139 nan 8.240 nan 0.000 0.444 98 L N 1.315 122.429 121.223 -0.181 0.000 2.042 98 L HA -0.034 4.308 4.340 0.003 0.000 0.210 98 L C 2.400 179.118 176.870 -0.254 0.000 1.076 98 L CA 1.755 56.462 54.840 -0.221 0.000 0.749 98 L CB -0.387 41.465 42.059 -0.345 0.000 0.893 98 L HN 0.055 nan 8.230 nan 0.000 0.432 99 R N -0.759 119.507 120.500 -0.390 0.000 2.189 99 R HA -0.046 4.296 4.340 0.003 0.000 0.223 99 R C 2.049 178.127 176.300 -0.370 0.000 1.092 99 R CA 1.097 56.745 56.100 -0.753 0.000 0.989 99 R CB -0.348 29.652 30.300 -0.500 0.000 0.876 99 R HN 0.634 nan 8.270 nan 0.000 0.457 100 S N -0.074 115.542 115.700 -0.139 0.000 2.603 100 S HA -0.006 4.466 4.470 0.003 0.000 0.220 100 S C 0.372 175.011 174.600 0.065 0.000 0.967 100 S CA -0.502 57.680 58.200 -0.030 0.000 0.920 100 S CB -0.274 62.916 63.200 -0.017 0.000 0.773 100 S HN 0.182 nan 8.310 nan 0.000 0.529 101 F N 3.134 123.056 119.950 -0.046 0.000 2.578 101 F HA 0.210 4.739 4.527 0.003 0.000 0.376 101 F C 1.297 177.132 175.800 0.058 0.000 1.085 101 F CA -1.648 56.366 58.000 0.023 0.000 1.260 101 F CB 0.031 39.055 39.000 0.040 0.000 1.095 101 F HN 0.145 nan 8.300 nan 0.000 0.573 102 Y N 5.639 125.551 120.300 -0.647 0.000 2.062 102 Y HA -0.331 4.220 4.550 0.003 0.000 0.276 102 Y C 1.516 177.004 175.900 -0.687 0.000 1.189 102 Y CA 2.395 60.061 58.100 -0.723 0.000 1.130 102 Y CB -0.717 37.158 38.460 -0.975 0.000 0.959 102 Y HN 0.576 nan 8.280 nan 0.000 0.499 103 F N -1.798 117.666 119.950 -0.809 0.000 2.797 103 F HA 0.026 4.555 4.527 0.003 0.000 0.302 103 F C 1.921 177.732 175.800 0.018 0.000 1.130 103 F CA -0.048 57.746 58.000 -0.344 0.000 1.387 103 F CB -1.248 37.728 39.000 -0.040 0.000 1.107 103 F HN 0.108 nan 8.300 nan 0.000 0.577 104 Y N 3.227 123.554 120.300 0.046 0.000 2.014 104 Y HA -0.268 4.284 4.550 0.003 0.000 0.272 104 Y C -0.308 175.704 175.900 0.187 0.000 1.164 104 Y CA 2.311 60.512 58.100 0.169 0.000 1.114 104 Y CB -1.772 36.773 38.460 0.142 0.000 0.961 104 Y HN -0.081 nan 8.280 nan 0.000 0.489 105 P HA -0.232 nan 4.420 nan 0.000 0.217 105 P C 0.992 178.338 177.300 0.076 0.000 1.151 105 P CA 2.301 65.468 63.100 0.111 0.000 0.849 105 P CB -0.273 31.488 31.700 0.100 0.000 0.787 106 R N -0.971 119.604 120.500 0.125 0.000 2.083 106 R HA -0.160 4.182 4.340 0.003 0.000 0.237 106 R C 2.694 179.060 176.300 0.111 0.000 1.137 106 R CA 1.549 57.721 56.100 0.120 0.000 0.951 106 R CB -1.210 29.191 30.300 0.169 0.000 0.851 106 R HN 0.293 nan 8.270 nan 0.000 0.434 107 Y N 1.225 121.513 120.300 -0.020 0.000 2.224 107 Y HA -0.181 4.371 4.550 0.004 0.000 0.289 107 Y C 2.411 178.266 175.900 -0.075 0.000 1.146 107 Y CA 0.974 59.045 58.100 -0.048 0.000 1.182 107 Y CB -0.171 38.248 38.460 -0.068 0.000 0.983 107 Y HN 0.002 nan 8.280 nan 0.000 0.524 108 L N -0.228 121.019 121.223 0.041 0.000 2.046 108 L HA -0.246 4.096 4.340 0.003 0.000 0.208 108 L C 2.449 179.355 176.870 0.061 0.000 1.077 108 L CA 1.690 56.548 54.840 0.029 0.000 0.747 108 L CB -0.475 41.574 42.059 -0.017 0.000 0.896 108 L HN 0.324 nan 8.230 nan 0.000 0.432 109 E N 0.298 120.518 120.200 0.032 0.000 2.072 109 E HA -0.237 4.114 4.350 0.003 0.000 0.190 109 E C 2.229 178.819 176.600 -0.018 0.000 0.982 109 E CA 0.760 57.167 56.400 0.012 0.000 0.803 109 E CB 0.072 29.771 29.700 -0.001 0.000 0.755 109 E HN 0.270 nan 8.360 nan 0.000 0.453 110 L N 0.869 122.068 121.223 -0.041 0.000 2.017 110 L HA -0.188 4.154 4.340 0.003 0.000 0.208 110 L C 2.174 178.995 176.870 -0.081 0.000 1.073 110 L CA 1.397 56.183 54.840 -0.090 0.000 0.745 110 L CB -0.444 41.519 42.059 -0.159 0.000 0.894 110 L HN 0.227 nan 8.230 nan 0.000 0.432 111 L N -0.167 121.038 121.223 -0.030 0.000 2.046 111 L HA -0.234 4.108 4.340 0.003 0.000 0.208 111 L C 2.594 179.384 176.870 -0.132 0.000 1.077 111 L CA 1.704 56.519 54.840 -0.042 0.000 0.747 111 L CB -1.196 40.910 42.059 0.078 0.000 0.896 111 L HN 0.424 nan 8.230 nan 0.000 0.432 112 K N -0.194 120.214 120.400 0.013 0.000 2.074 112 K HA -0.227 4.095 4.320 0.003 0.000 0.209 112 K C 1.791 178.322 176.600 -0.115 0.000 1.048 112 K CA 2.013 58.314 56.287 0.024 0.000 0.926 112 K CB -0.089 32.452 32.500 0.070 0.000 0.713 112 K HN 0.508 nan 8.250 nan 0.000 0.444 113 N N 0.177 118.804 118.700 -0.122 0.000 2.171 113 N HA -0.122 4.620 4.740 0.003 0.000 0.184 113 N C 1.559 176.926 175.510 -0.240 0.000 1.021 113 N CA 0.696 53.659 53.050 -0.145 0.000 0.854 113 N CB 0.088 38.507 38.487 -0.113 0.000 0.994 113 N HN 0.223 nan 8.380 nan 0.000 0.426 114 E N 0.947 120.976 120.200 -0.284 0.000 2.085 114 E HA -0.210 4.142 4.350 0.003 0.000 0.194 114 E C 2.066 178.097 176.600 -0.947 0.000 0.994 114 E CA 1.056 57.201 56.400 -0.425 0.000 0.801 114 E CB -0.104 29.449 29.700 -0.245 0.000 0.743 114 E HN 0.389 nan 8.360 nan 0.000 0.453 115 A N 1.308 123.510 122.820 -1.030 0.000 1.940 115 A HA -0.173 4.149 4.320 0.003 0.000 0.219 115 A C 2.327 179.496 177.584 -0.692 0.000 1.176 115 A CA 1.872 53.150 52.037 -1.265 0.000 0.631 115 A CB -0.566 18.038 19.000 -0.659 0.000 0.814 115 A HN 0.315 nan 8.150 nan 0.000 0.446 116 A N -0.665 121.915 122.820 -0.399 0.000 1.855 116 A HA 0.117 4.438 4.320 0.003 0.000 0.213 116 A C 2.085 179.539 177.584 -0.218 0.000 1.195 116 A CA 1.459 53.364 52.037 -0.220 0.000 0.610 116 A CB -0.746 18.175 19.000 -0.131 0.000 0.837 116 A HN 0.693 nan 8.150 nan 0.000 0.444 117 L N 0.272 121.347 121.223 -0.246 0.000 2.021 117 L HA -0.133 4.208 4.340 0.003 0.000 0.215 117 L C 2.029 178.801 176.870 -0.163 0.000 1.074 117 L CA 2.544 57.275 54.840 -0.182 0.000 0.760 117 L CB -0.836 41.105 42.059 -0.198 0.000 0.889 117 L HN 0.304 nan 8.230 nan 0.000 0.433 118 G N -1.833 106.784 108.800 -0.304 0.000 3.337 118 G HA2 0.112 4.074 3.960 0.003 0.000 0.246 118 G HA3 0.112 4.074 3.960 0.003 0.000 0.246 118 G C 0.331 175.240 174.900 0.014 0.000 1.131 118 G CA -0.088 44.953 45.100 -0.098 0.000 0.773 118 G HN 0.478 nan 8.290 nan 0.000 0.544 119 R N -0.511 119.929 120.500 -0.100 0.000 3.333 119 R HA -0.168 4.173 4.340 0.003 0.000 0.256 119 R C -0.622 175.807 176.300 0.215 0.000 1.010 119 R CA 0.073 56.194 56.100 0.035 0.000 0.680 119 R CB -2.520 27.832 30.300 0.087 0.000 1.102 119 R HN 0.209 nan 8.270 nan 0.000 0.440 120 F N 1.170 121.130 119.950 0.017 0.000 2.608 120 F HA 0.095 4.624 4.527 0.004 0.000 0.380 120 F C 1.445 177.291 175.800 0.077 0.000 1.083 120 F CA 0.020 58.041 58.000 0.034 0.000 1.266 120 F CB 0.254 39.240 39.000 -0.023 0.000 1.076 120 F HN 0.013 nan 8.300 nan 0.000 0.574 121 R N 2.553 123.214 120.500 0.269 0.000 2.686 121 R HA 0.372 4.714 4.340 0.003 0.000 0.286 121 R C -0.156 176.227 176.300 0.138 0.000 0.969 121 R CA -1.183 55.023 56.100 0.176 0.000 0.898 121 R CB 1.761 32.138 30.300 0.128 0.000 1.183 121 R HN 0.606 nan 8.270 nan 0.000 0.456 122 R N 0.169 120.738 120.500 0.115 0.000 2.538 122 R HA 0.167 4.509 4.340 0.003 0.000 0.282 122 R C 0.968 177.305 176.300 0.061 0.000 1.009 122 R CA 1.465 57.614 56.100 0.082 0.000 1.063 122 R CB 0.156 30.489 30.300 0.056 0.000 0.945 122 R HN 0.977 nan 8.270 nan 0.000 0.414 123 G N 2.020 110.850 108.800 0.050 0.000 2.258 123 G HA2 -0.269 3.693 3.960 0.003 0.000 0.233 123 G HA3 -0.269 3.693 3.960 0.003 0.000 0.233 123 G C 0.023 174.945 174.900 0.038 0.000 1.006 123 G CA -0.229 44.894 45.100 0.039 0.000 0.620 123 G HN 0.605 nan 8.290 nan 0.000 0.511 124 E N 0.930 121.155 120.200 0.042 0.000 2.390 124 E HA 0.412 4.763 4.350 0.003 0.000 0.261 124 E C 0.436 177.048 176.600 0.020 0.000 1.076 124 E CA -0.281 56.142 56.400 0.037 0.000 0.905 124 E CB 0.563 30.289 29.700 0.044 0.000 0.984 124 E HN 0.297 nan 8.360 nan 0.000 0.427 125 R N 0.978 121.503 120.500 0.042 0.000 2.254 125 R HA 0.437 4.779 4.340 0.003 0.000 0.318 125 R C -0.670 175.660 176.300 0.050 0.000 1.031 125 R CA -0.373 55.760 56.100 0.055 0.000 0.905 125 R CB 1.292 31.652 30.300 0.100 0.000 1.050 125 R HN 0.423 nan 8.270 nan 0.000 0.456 126 A N 2.981 125.794 122.820 -0.011 0.000 2.355 126 A HA 0.594 4.916 4.320 0.003 0.000 0.324 126 A C -0.648 176.906 177.584 -0.051 0.000 1.117 126 A CA -0.653 51.349 52.037 -0.058 0.000 0.785 126 A CB 1.625 20.516 19.000 -0.183 0.000 1.254 126 A HN 0.453 nan 8.150 nan 0.000 0.453 127 V N 1.843 121.671 119.914 -0.142 0.000 2.495 127 V HA 0.453 4.574 4.120 0.003 0.000 0.298 127 V C -1.091 174.921 176.094 -0.136 0.000 1.031 127 V CA -0.269 61.910 62.300 -0.201 0.000 0.871 127 V CB 1.309 32.825 31.823 -0.513 0.000 0.988 127 V HN 0.769 nan 8.190 nan 0.000 0.432 128 F N 5.951 125.792 119.950 -0.182 0.000 2.402 128 F HA 0.621 5.150 4.527 0.003 0.000 0.355 128 F C -0.098 175.622 175.800 -0.134 0.000 1.123 128 F CA -0.651 57.264 58.000 -0.141 0.000 1.021 128 F CB 0.918 39.864 39.000 -0.091 0.000 1.160 128 F HN 0.338 nan 8.300 nan 0.000 0.451 129 I N 5.986 126.179 120.570 -0.629 0.000 2.325 129 I HA 0.449 4.621 4.170 0.003 0.000 0.291 129 I C 0.507 176.294 176.117 -0.551 0.000 1.019 129 I CA -0.357 60.669 61.300 -0.458 0.000 1.302 129 I CB 0.751 38.511 38.000 -0.400 0.000 1.401 129 I HN 0.894 nan 8.210 nan 0.000 0.485 130 G N 4.201 112.875 108.800 -0.211 0.000 3.043 130 G HA2 -0.116 3.846 3.960 0.003 0.000 0.239 130 G HA3 -0.116 3.846 3.960 0.003 0.000 0.239 130 G C 0.515 175.521 174.900 0.177 0.000 1.042 130 G CA -0.270 44.786 45.100 -0.074 0.000 1.189 130 G HN 0.925 nan 8.290 nan 0.000 0.578 131 G N 0.104 109.015 108.800 0.184 0.000 2.408 131 G HA2 0.554 4.516 3.960 0.003 0.000 0.215 131 G HA3 0.554 4.516 3.960 0.003 0.000 0.215 131 G C 1.576 176.547 174.900 0.119 0.000 1.156 131 G CA 1.701 46.940 45.100 0.232 0.000 0.793 131 G HN 2.424 nan 8.290 nan 0.000 0.535 132 G N -0.242 108.596 108.800 0.063 0.000 2.855 132 G HA2 -0.098 3.864 3.960 0.003 0.000 0.352 132 G HA3 -0.098 3.864 3.960 0.003 0.000 0.352 132 G C -1.311 173.574 174.900 -0.026 0.000 1.415 132 G CA -0.029 45.082 45.100 0.018 0.000 0.871 132 G HN 0.172 nan 8.290 nan 0.000 0.543 133 P HA 0.124 nan 4.420 nan 0.000 0.220 133 P C 0.895 178.119 177.300 -0.126 0.000 1.152 133 P CA 0.850 63.905 63.100 -0.075 0.000 0.812 133 P CB 0.249 31.909 31.700 -0.067 0.000 0.792 134 L N 2.107 123.229 121.223 -0.169 0.000 2.335 134 L HA 0.411 4.753 4.340 0.003 0.000 0.268 134 L C -2.400 174.322 176.870 -0.246 0.000 1.037 134 L CA -2.326 52.350 54.840 -0.272 0.000 0.895 134 L CB 1.086 42.863 42.059 -0.470 0.000 1.266 134 L HN -0.173 nan 8.230 nan 0.000 0.439 135 P HA 0.033 nan 4.420 nan 0.000 0.218 135 P C 1.223 178.386 177.300 -0.228 0.000 1.793 135 P CA 0.007 63.000 63.100 -0.178 0.000 0.941 135 P CB 0.314 31.937 31.700 -0.128 0.000 1.919 136 L N 0.530 121.598 121.223 -0.259 0.000 2.042 136 L HA -0.184 4.157 4.340 0.003 0.000 0.210 136 L C 1.886 178.675 176.870 -0.136 0.000 1.076 136 L CA 1.966 56.652 54.840 -0.257 0.000 0.749 136 L CB -0.749 40.985 42.059 -0.542 0.000 0.893 136 L HN 0.129 nan 8.230 nan 0.000 0.432 137 T N -0.855 113.590 114.554 -0.182 0.000 2.708 137 T HA -0.129 4.222 4.350 0.003 0.000 0.266 137 T C 1.605 176.115 174.700 -0.317 0.000 1.037 137 T CA 1.298 63.227 62.100 -0.284 0.000 1.146 137 T CB -0.577 67.874 68.868 -0.696 0.000 0.865 137 T HN 0.592 nan 8.240 nan 0.000 0.435 138 G N 1.029 109.571 108.800 -0.430 0.000 2.408 138 G HA2 -0.097 3.864 3.960 0.003 0.000 0.217 138 G HA3 -0.097 3.864 3.960 0.003 0.000 0.217 138 G C 1.550 176.410 174.900 -0.068 0.000 1.150 138 G CA 0.348 45.322 45.100 -0.209 0.000 0.776 138 G HN 0.476 nan 8.290 nan 0.000 0.542 139 I N 0.407 120.935 120.570 -0.070 0.000 2.151 139 I HA -0.216 3.956 4.170 0.003 0.000 0.243 139 I C 2.731 178.935 176.117 0.146 0.000 1.080 139 I CA 0.968 62.278 61.300 0.016 0.000 1.339 139 I CB -0.205 37.762 38.000 -0.055 0.000 1.039 139 I HN 0.139 nan 8.210 nan 0.000 0.409 140 L N -0.091 121.221 121.223 0.149 0.000 2.056 140 L HA -0.215 4.127 4.340 0.003 0.000 0.207 140 L C 2.562 179.625 176.870 0.322 0.000 1.078 140 L CA 1.152 56.150 54.840 0.263 0.000 0.749 140 L CB -0.518 41.688 42.059 0.245 0.000 0.901 140 L HN 0.276 nan 8.230 nan 0.000 0.433 141 L N -0.807 120.550 121.223 0.223 0.000 2.051 141 L HA -0.302 4.039 4.340 0.003 0.000 0.214 141 L C 2.829 179.810 176.870 0.184 0.000 1.076 141 L CA 1.707 56.663 54.840 0.193 0.000 0.758 141 L CB -0.476 41.580 42.059 -0.005 0.000 0.890 141 L HN 0.300 nan 8.230 nan 0.000 0.433 142 S N -1.321 114.464 115.700 0.142 0.000 2.341 142 S HA -0.220 4.252 4.470 0.003 0.000 0.216 142 S C 2.053 176.742 174.600 0.148 0.000 1.034 142 S CA 1.101 59.376 58.200 0.126 0.000 0.964 142 S CB -0.227 63.039 63.200 0.111 0.000 0.882 142 S HN 0.590 nan 8.310 nan 0.000 0.469 143 H N 0.338 119.466 119.070 0.096 0.000 2.353 143 H HA 0.068 4.626 4.556 0.003 0.000 0.300 143 H C 1.763 177.073 175.328 -0.030 0.000 1.090 143 H CA 2.184 58.270 56.048 0.064 0.000 1.327 143 H CB -0.291 29.582 29.762 0.186 0.000 1.383 143 H HN 0.261 nan 8.280 nan 0.000 0.508 144 V N -0.737 119.144 119.914 -0.055 0.000 2.374 144 V HA -0.125 3.997 4.120 0.003 0.000 0.241 144 V C 1.533 177.331 176.094 -0.495 0.000 1.034 144 V CA 1.426 63.507 62.300 -0.366 0.000 1.037 144 V CB -0.493 31.091 31.823 -0.397 0.000 0.682 144 V HN 0.410 nan 8.190 nan 0.000 0.463 145 Y N 0.706 121.040 120.300 0.058 0.000 2.500 145 Y HA 0.418 4.970 4.550 0.003 0.000 0.270 145 Y C 1.983 177.911 175.900 0.046 0.000 1.134 145 Y CA 0.495 58.644 58.100 0.081 0.000 1.293 145 Y CB -0.178 38.382 38.460 0.166 0.000 1.063 145 Y HN 0.350 nan 8.280 nan 0.000 0.534 146 G N 0.447 109.295 108.800 0.081 0.000 2.153 146 G HA2 -0.323 3.638 3.960 0.003 0.000 0.252 146 G HA3 -0.323 3.638 3.960 0.003 0.000 0.252 146 G C 0.192 175.129 174.900 0.062 0.000 0.994 146 G CA 0.184 45.315 45.100 0.052 0.000 0.698 146 G HN 0.258 nan 8.290 nan 0.000 0.521 147 M N -0.349 119.293 119.600 0.070 0.000 2.247 147 M HA 0.430 4.912 4.480 0.003 0.000 0.326 147 M C 0.970 177.284 176.300 0.024 0.000 1.134 147 M CA -0.228 55.088 55.300 0.026 0.000 1.136 147 M CB 0.815 33.389 32.600 -0.043 0.000 1.454 147 M HN 0.079 nan 8.290 nan 0.000 0.467 148 R N 1.303 121.813 120.500 0.016 0.000 2.204 148 R HA 0.462 4.804 4.340 0.003 0.000 0.341 148 R C -1.357 174.952 176.300 0.015 0.000 1.035 148 R CA -0.439 55.674 56.100 0.022 0.000 0.887 148 R CB 0.358 30.674 30.300 0.027 0.000 1.114 148 R HN 0.414 nan 8.270 nan 0.000 0.473 149 V N 3.453 123.376 119.914 0.014 0.000 2.435 149 V HA 0.260 4.382 4.120 0.003 0.000 0.290 149 V C 0.023 176.124 176.094 0.011 0.000 1.030 149 V CA -0.978 61.325 62.300 0.005 0.000 0.881 149 V CB 1.704 33.525 31.823 -0.003 0.000 0.983 149 V HN 0.683 nan 8.190 nan 0.000 0.445 150 N N 2.854 121.559 118.700 0.010 0.000 2.408 150 N HA 0.509 5.251 4.740 0.003 0.000 0.280 150 N C -0.968 174.554 175.510 0.020 0.000 1.002 150 N CA -0.250 52.805 53.050 0.008 0.000 0.907 150 N CB 2.400 40.889 38.487 0.002 0.000 1.161 150 N HN 0.395 nan 8.380 nan 0.000 0.488 151 V N 2.544 122.477 119.914 0.032 0.000 2.435 151 V HA 0.367 4.489 4.120 0.003 0.000 0.290 151 V C 0.195 176.315 176.094 0.044 0.000 1.030 151 V CA -0.735 61.614 62.300 0.082 0.000 0.881 151 V CB 1.919 33.783 31.823 0.067 0.000 0.983 151 V HN 0.279 nan 8.190 nan 0.000 0.445 152 V N 3.899 123.834 119.914 0.036 0.000 2.435 152 V HA 0.653 4.775 4.120 0.003 0.000 0.290 152 V C -0.371 175.724 176.094 0.001 0.000 1.030 152 V CA -0.495 61.799 62.300 -0.010 0.000 0.881 152 V CB 1.712 33.497 31.823 -0.062 0.000 0.983 152 V HN 0.951 nan 8.190 nan 0.000 0.445 153 E N 3.146 123.343 120.200 -0.005 0.000 2.274 153 E HA 0.378 4.730 4.350 0.003 0.000 0.269 153 E C -0.062 176.531 176.600 -0.011 0.000 0.891 153 E CA -0.495 55.904 56.400 -0.001 0.000 0.784 153 E CB 1.772 31.475 29.700 0.005 0.000 1.225 153 E HN 0.540 nan 8.360 nan 0.000 0.412 154 I N 2.326 122.888 120.570 -0.014 0.000 2.439 154 I HA 0.034 4.206 4.170 0.003 0.000 0.251 154 I C 0.011 176.123 176.117 -0.009 0.000 1.139 154 I CA 0.607 61.900 61.300 -0.013 0.000 1.438 154 I CB 0.425 38.416 38.000 -0.015 0.000 1.085 154 I HN 0.399 nan 8.210 nan 0.000 0.427 155 E N 1.654 121.850 120.200 -0.007 0.000 2.105 155 E HA 0.128 4.480 4.350 0.003 0.000 0.285 155 E C -1.819 174.776 176.600 -0.009 0.000 1.055 155 E CA -1.893 54.503 56.400 -0.007 0.000 0.843 155 E CB 0.993 30.690 29.700 -0.005 0.000 1.067 155 E HN 0.224 nan 8.360 nan 0.000 0.398 156 P HA -0.111 nan 4.420 nan 0.000 0.217 156 P C 0.590 177.883 177.300 -0.013 0.000 1.150 156 P CA 0.905 63.998 63.100 -0.010 0.000 0.832 156 P CB 0.458 32.153 31.700 -0.009 0.000 0.787 157 D N -1.132 119.260 120.400 -0.012 0.000 2.178 157 D HA -0.093 4.549 4.640 0.003 0.000 0.202 157 D C 1.835 178.123 176.300 -0.019 0.000 0.974 157 D CA 0.867 54.858 54.000 -0.015 0.000 0.841 157 D CB -0.407 40.385 40.800 -0.013 0.000 0.953 157 D HN 0.099 nan 8.370 nan 0.000 0.478 158 I N 1.081 121.640 120.570 -0.018 0.000 2.286 158 I HA -0.114 4.058 4.170 0.003 0.000 0.245 158 I C 2.463 178.565 176.117 -0.024 0.000 1.104 158 I CA 0.520 61.807 61.300 -0.021 0.000 1.397 158 I CB -1.279 36.712 38.000 -0.015 0.000 1.072 158 I HN -0.122 nan 8.210 nan 0.000 0.417 159 A N 0.383 123.192 122.820 -0.018 0.000 1.908 159 A HA -0.223 4.099 4.320 0.003 0.000 0.218 159 A C 2.316 179.884 177.584 -0.026 0.000 1.181 159 A CA 1.631 53.657 52.037 -0.019 0.000 0.627 159 A CB -0.554 18.438 19.000 -0.014 0.000 0.818 159 A HN 0.356 nan 8.150 nan 0.000 0.445 160 E N -0.159 120.026 120.200 -0.025 0.000 2.077 160 E HA -0.143 4.208 4.350 0.003 0.000 0.193 160 E C 2.042 178.620 176.600 -0.037 0.000 0.989 160 E CA 0.823 57.207 56.400 -0.028 0.000 0.800 160 E CB -0.336 29.349 29.700 -0.024 0.000 0.746 160 E HN 0.624 nan 8.360 nan 0.000 0.452 161 L N 1.078 122.277 121.223 -0.040 0.000 2.042 161 L HA -0.231 4.111 4.340 0.003 0.000 0.210 161 L C 2.668 179.498 176.870 -0.067 0.000 1.076 161 L CA 1.822 56.631 54.840 -0.052 0.000 0.749 161 L CB -0.483 41.545 42.059 -0.052 0.000 0.893 161 L HN 0.201 nan 8.230 nan 0.000 0.432 162 S N -0.455 115.208 115.700 -0.063 0.000 2.370 162 S HA -0.266 4.206 4.470 0.003 0.000 0.226 162 S C 1.994 176.550 174.600 -0.073 0.000 1.033 162 S CA 1.057 59.212 58.200 -0.075 0.000 1.011 162 S CB -0.530 62.634 63.200 -0.060 0.000 0.852 162 S HN 0.412 nan 8.310 nan 0.000 0.457 163 R N 1.387 121.854 120.500 -0.054 0.000 2.091 163 R HA -0.005 4.337 4.340 0.003 0.000 0.238 163 R C 2.638 178.903 176.300 -0.059 0.000 1.136 163 R CA 1.587 57.658 56.100 -0.049 0.000 0.959 163 R CB -0.311 29.968 30.300 -0.035 0.000 0.856 163 R HN 0.504 nan 8.270 nan 0.000 0.437 164 K N 0.243 120.606 120.400 -0.062 0.000 2.057 164 K HA -0.100 4.222 4.320 0.003 0.000 0.207 164 K C 2.123 178.666 176.600 -0.095 0.000 1.049 164 K CA 1.272 57.518 56.287 -0.068 0.000 0.931 164 K CB -0.139 32.324 32.500 -0.062 0.000 0.714 164 K HN 0.024 nan 8.250 nan 0.000 0.440 165 V N 2.041 121.885 119.914 -0.116 0.000 2.287 165 V HA -0.272 3.850 4.120 0.003 0.000 0.248 165 V C 2.249 178.233 176.094 -0.183 0.000 1.053 165 V CA 1.691 63.892 62.300 -0.166 0.000 1.027 165 V CB -0.405 31.305 31.823 -0.188 0.000 0.646 165 V HN 0.269 nan 8.190 nan 0.000 0.447 166 I N -0.280 120.206 120.570 -0.140 0.000 2.163 166 I HA -0.293 3.878 4.170 0.003 0.000 0.243 166 I C 2.625 178.690 176.117 -0.087 0.000 1.085 166 I CA 2.050 63.282 61.300 -0.114 0.000 1.347 166 I CB -0.418 37.538 38.000 -0.073 0.000 1.044 166 I HN 0.398 nan 8.210 nan 0.000 0.408 167 E N 0.903 121.061 120.200 -0.069 0.000 2.051 167 E HA -0.208 4.143 4.350 0.003 0.000 0.192 167 E C 2.290 178.855 176.600 -0.058 0.000 0.991 167 E CA 1.343 57.714 56.400 -0.047 0.000 0.799 167 E CB -0.285 29.390 29.700 -0.041 0.000 0.748 167 E HN 0.541 nan 8.360 nan 0.000 0.449 168 G N 1.002 109.746 108.800 -0.093 0.000 2.469 168 G HA2 -0.258 3.704 3.960 0.003 0.000 0.219 168 G HA3 -0.258 3.704 3.960 0.003 0.000 0.219 168 G C 1.452 176.264 174.900 -0.146 0.000 1.150 168 G CA 0.798 45.829 45.100 -0.115 0.000 0.763 168 G HN 0.227 nan 8.290 nan 0.000 0.561 169 L N 0.436 121.530 121.223 -0.215 0.000 2.591 169 L HA 0.274 4.616 4.340 0.003 0.000 0.228 169 L C 1.986 178.895 176.870 0.065 0.000 1.133 169 L CA 0.350 55.008 54.840 -0.303 0.000 0.880 169 L CB 0.042 41.682 42.059 -0.697 0.000 1.033 169 L HN 0.365 nan 8.230 nan 0.000 0.450 170 G N 0.561 109.394 108.800 0.055 0.000 2.198 170 G HA2 -0.253 3.709 3.960 0.003 0.000 0.260 170 G HA3 -0.253 3.709 3.960 0.003 0.000 0.260 170 G C 0.155 175.146 174.900 0.151 0.000 1.025 170 G CA 0.146 45.315 45.100 0.114 0.000 0.769 170 G HN 0.129 nan 8.290 nan 0.000 0.507 171 V N 1.482 121.468 119.914 0.120 0.000 2.432 171 V HA 0.325 4.447 4.120 0.003 0.000 0.271 171 V C 0.336 176.484 176.094 0.090 0.000 1.046 171 V CA -0.632 61.758 62.300 0.150 0.000 0.945 171 V CB 1.285 33.186 31.823 0.130 0.000 0.992 171 V HN 0.325 nan 8.190 nan 0.000 0.471 172 D N 3.470 123.928 120.400 0.097 0.000 2.340 172 D HA 0.444 5.085 4.640 0.003 0.000 0.251 172 D C 1.150 177.485 176.300 0.059 0.000 1.080 172 D CA 0.656 54.694 54.000 0.063 0.000 0.971 172 D CB 1.566 42.400 40.800 0.056 0.000 1.137 172 D HN 0.836 nan 8.370 nan 0.000 0.475 173 G N -0.360 108.464 108.800 0.041 0.000 2.179 173 G HA2 -0.211 3.751 3.960 0.003 0.000 0.257 173 G HA3 -0.211 3.751 3.960 0.003 0.000 0.257 173 G C -0.126 174.793 174.900 0.032 0.000 1.010 173 G CA 0.151 45.273 45.100 0.036 0.000 0.736 173 G HN 0.390 nan 8.290 nan 0.000 0.513 174 V N 1.270 121.200 119.914 0.026 0.000 2.380 174 V HA 0.448 4.569 4.120 0.003 0.000 0.286 174 V C 0.165 176.262 176.094 0.004 0.000 1.015 174 V CA -1.101 61.207 62.300 0.013 0.000 0.834 174 V CB 1.573 33.400 31.823 0.005 0.000 1.009 174 V HN 0.459 nan 8.190 nan 0.000 0.428 175 N N 3.311 122.014 118.700 0.005 0.000 2.430 175 N HA 0.634 5.376 4.740 0.003 0.000 0.298 175 N C -1.417 174.093 175.510 -0.000 0.000 1.130 175 N CA -0.357 52.694 53.050 0.002 0.000 0.894 175 N CB 2.452 40.943 38.487 0.007 0.000 1.209 175 N HN 0.367 nan 8.380 nan 0.000 0.503 176 V N 4.075 123.986 119.914 -0.005 0.000 2.409 176 V HA 0.432 4.553 4.120 0.003 0.000 0.291 176 V C 0.259 176.350 176.094 -0.006 0.000 1.020 176 V CA -0.713 61.584 62.300 -0.005 0.000 0.848 176 V CB 1.218 33.033 31.823 -0.012 0.000 0.990 176 V HN 0.553 nan 8.190 nan 0.000 0.430 177 I N 3.714 124.281 120.570 -0.005 0.000 2.365 177 I HA 0.313 4.485 4.170 0.003 0.000 0.291 177 I C 0.382 176.492 176.117 -0.012 0.000 1.004 177 I CA -0.032 61.262 61.300 -0.010 0.000 1.311 177 I CB 1.659 39.650 38.000 -0.015 0.000 1.401 177 I HN 0.528 nan 8.210 nan 0.000 0.491 178 T N 5.107 119.654 114.554 -0.012 0.000 2.733 178 T HA 0.647 4.999 4.350 0.003 0.000 0.294 178 T C 0.297 174.988 174.700 -0.015 0.000 0.956 178 T CA -0.502 61.591 62.100 -0.013 0.000 0.987 178 T CB 1.265 70.126 68.868 -0.011 0.000 0.920 178 T HN 0.996 nan 8.240 nan 0.000 0.470 179 G N 3.046 111.836 108.800 -0.017 0.000 2.315 179 G HA2 0.438 4.400 3.960 0.003 0.000 0.294 179 G HA3 0.438 4.400 3.960 0.003 0.000 0.294 179 G C -1.752 173.135 174.900 -0.022 0.000 1.300 179 G CA -0.823 44.267 45.100 -0.018 0.000 0.843 179 G HN 0.679 nan 8.290 nan 0.000 0.527 180 D N -1.429 118.959 120.400 -0.020 0.000 2.529 180 D HA 0.349 4.991 4.640 0.003 0.000 0.273 180 D C 1.471 177.752 176.300 -0.032 0.000 1.197 180 D CA 0.110 54.096 54.000 -0.024 0.000 1.070 180 D CB 0.473 41.267 40.800 -0.010 0.000 1.134 180 D HN 0.539 nan 8.370 nan 0.000 0.590 181 E N -0.613 119.565 120.200 -0.038 0.000 2.333 181 E HA -0.207 4.145 4.350 0.003 0.000 0.198 181 E C 1.370 177.984 176.600 0.023 0.000 1.007 181 E CA 1.579 57.952 56.400 -0.046 0.000 0.845 181 E CB -0.997 28.655 29.700 -0.079 0.000 0.766 181 E HN 0.621 nan 8.360 nan 0.000 0.507 182 T N -0.306 114.282 114.554 0.056 0.000 3.051 182 T HA -0.067 4.285 4.350 0.003 0.000 0.269 182 T C 2.079 176.731 174.700 -0.079 0.000 1.127 182 T CA 1.134 63.279 62.100 0.076 0.000 1.107 182 T CB -0.677 68.260 68.868 0.116 0.000 0.898 182 T HN 0.183 nan 8.240 nan 0.000 0.517 183 V N 1.652 121.532 119.914 -0.056 0.000 2.688 183 V HA -0.097 4.024 4.120 0.003 0.000 0.256 183 V C 2.414 178.465 176.094 -0.072 0.000 1.084 183 V CA 1.412 63.669 62.300 -0.071 0.000 1.103 183 V CB -1.516 30.280 31.823 -0.045 0.000 0.688 183 V HN 0.765 nan 8.190 nan 0.000 0.480 184 I N -1.285 119.256 120.570 -0.048 0.000 2.614 184 I HA -0.127 4.045 4.170 0.003 0.000 0.258 184 I C 2.159 178.322 176.117 0.078 0.000 1.189 184 I CA 2.172 63.515 61.300 0.071 0.000 1.462 184 I CB -0.847 37.211 38.000 0.096 0.000 1.092 184 I HN 0.278 nan 8.210 nan 0.000 0.442 185 D N 2.340 122.565 120.400 -0.290 0.000 2.133 185 D HA -0.160 4.482 4.640 0.003 0.000 0.195 185 D C 2.177 178.377 176.300 -0.166 0.000 0.997 185 D CA 1.883 55.617 54.000 -0.443 0.000 0.840 185 D CB -0.357 39.817 40.800 -1.043 0.000 0.947 185 D HN 0.467 nan 8.370 nan 0.000 0.452 186 G N -0.796 107.928 108.800 -0.127 0.000 2.956 186 G HA2 0.176 4.137 3.960 0.003 0.000 0.207 186 G HA3 0.176 4.137 3.960 0.003 0.000 0.207 186 G C 0.350 175.253 174.900 0.005 0.000 1.162 186 G CA -0.015 45.052 45.100 -0.056 0.000 0.796 186 G HN 0.237 nan 8.290 nan 0.000 0.527 187 L N -0.421 120.845 121.223 0.071 0.000 2.354 187 L HA 0.476 4.818 4.340 0.003 0.000 0.269 187 L C -0.330 176.606 176.870 0.111 0.000 1.005 187 L CA -0.920 54.012 54.840 0.153 0.000 0.819 187 L CB 2.608 44.839 42.059 0.286 0.000 1.311 187 L HN -0.013 nan 8.230 nan 0.000 0.423 188 E N 2.513 122.752 120.200 0.065 0.000 2.227 188 E HA 0.541 4.892 4.350 0.003 0.000 0.282 188 E C -1.740 174.890 176.600 0.050 0.000 1.015 188 E CA -0.500 55.855 56.400 -0.076 0.000 0.823 188 E CB 0.994 30.675 29.700 -0.032 0.000 1.081 188 E HN 0.384 nan 8.360 nan 0.000 0.396 189 F N 1.507 121.465 119.950 0.013 0.000 2.641 189 F HA 0.382 4.910 4.527 0.002 0.000 0.308 189 F C 0.082 175.897 175.800 0.024 0.000 1.105 189 F CA -1.002 57.005 58.000 0.011 0.000 0.964 189 F CB 0.986 39.988 39.000 0.003 0.000 1.294 189 F HN 0.241 nan 8.300 nan 0.000 0.442 190 D N 0.568 121.091 120.400 0.206 0.000 2.183 190 D HA 0.018 4.660 4.640 0.003 0.000 0.205 190 D C 0.143 176.574 176.300 0.217 0.000 0.962 190 D CA 1.448 55.540 54.000 0.154 0.000 0.849 190 D CB 1.222 42.085 40.800 0.105 0.000 0.978 190 D HN 0.309 nan 8.370 nan 0.000 0.488 191 V N 0.908 120.950 119.914 0.212 0.000 2.735 191 V HA 0.532 4.654 4.120 0.003 0.000 0.310 191 V C -1.791 174.354 176.094 0.084 0.000 1.061 191 V CA -0.871 61.522 62.300 0.154 0.000 0.913 191 V CB 2.511 34.378 31.823 0.073 0.000 1.005 191 V HN -0.092 nan 8.190 nan 0.000 0.428 192 L N 6.888 128.137 121.223 0.043 0.000 2.341 192 L HA 0.769 5.111 4.340 0.003 0.000 0.278 192 L C -0.571 176.238 176.870 -0.102 0.000 1.005 192 L CA -0.298 54.448 54.840 -0.157 0.000 0.818 192 L CB 1.715 43.667 42.059 -0.178 0.000 1.259 192 L HN 0.832 nan 8.230 nan 0.000 0.418 193 M N 4.990 124.499 119.600 -0.152 0.000 2.464 193 M HA 0.598 5.080 4.480 0.003 0.000 0.308 193 M C -1.259 174.820 176.300 -0.368 0.000 1.127 193 M CA -0.936 54.290 55.300 -0.123 0.000 0.913 193 M CB 2.372 35.021 32.600 0.082 0.000 1.689 193 M HN 0.254 nan 8.290 nan 0.000 0.445 194 V N 2.166 121.889 119.914 -0.320 0.000 2.349 194 V HA 0.502 4.623 4.120 0.003 0.000 0.284 194 V C 0.324 176.199 176.094 -0.364 0.000 1.014 194 V CA -1.138 60.909 62.300 -0.421 0.000 0.826 194 V CB 1.078 32.709 31.823 -0.321 0.000 1.009 194 V HN 1.012 nan 8.190 nan 0.000 0.431 195 A N 3.759 126.199 122.820 -0.633 0.000 2.609 195 A HA 0.373 4.694 4.320 0.003 0.000 0.232 195 A C 1.741 179.263 177.584 -0.103 0.000 1.041 195 A CA 0.703 52.563 52.037 -0.294 0.000 0.753 195 A CB 0.215 19.084 19.000 -0.219 0.000 0.966 195 A HN 1.543 nan 8.150 nan 0.000 0.510 196 A N 1.850 124.651 122.820 -0.031 0.000 2.024 196 A HA -0.027 4.295 4.320 0.003 0.000 0.220 196 A C 1.541 179.091 177.584 -0.055 0.000 1.164 196 A CA 1.763 53.812 52.037 0.020 0.000 0.643 196 A CB -0.307 18.688 19.000 -0.009 0.000 0.806 196 A HN 0.769 nan 8.150 nan 0.000 0.451 197 L N -0.754 120.389 121.223 -0.135 0.000 2.592 197 L HA 0.310 4.652 4.340 0.003 0.000 0.227 197 L C 1.299 178.161 176.870 -0.014 0.000 1.127 197 L CA 0.272 55.010 54.840 -0.172 0.000 0.884 197 L CB -0.711 41.247 42.059 -0.167 0.000 1.065 197 L HN 0.311 nan 8.230 nan 0.000 0.457 198 A N 0.083 122.878 122.820 -0.042 0.000 2.492 198 A HA 0.436 4.757 4.320 0.003 0.000 0.254 198 A C 0.268 177.848 177.584 -0.007 0.000 1.091 198 A CA 0.088 52.084 52.037 -0.068 0.000 0.768 198 A CB 0.034 18.925 19.000 -0.182 0.000 1.028 198 A HN 0.179 nan 8.150 nan 0.000 0.498 199 E N 1.755 121.956 120.200 0.002 0.000 2.408 199 E HA 0.526 4.878 4.350 0.003 0.000 0.275 199 E C -2.837 173.765 176.600 0.002 0.000 0.935 199 E CA -1.628 54.792 56.400 0.034 0.000 0.775 199 E CB 1.492 31.240 29.700 0.080 0.000 1.277 199 E HN 0.493 nan 8.360 nan 0.000 0.455 200 P HA 0.288 nan 4.420 nan 0.000 0.284 200 P C 0.531 177.849 177.300 0.030 0.000 1.253 200 P CA -0.526 62.589 63.100 0.024 0.000 0.800 200 P CB 1.029 32.739 31.700 0.017 0.000 0.961 201 K N 1.896 122.336 120.400 0.066 0.000 2.074 201 K HA -0.183 4.139 4.320 0.003 0.000 0.209 201 K C 1.869 178.581 176.600 0.186 0.000 1.048 201 K CA 1.499 57.867 56.287 0.135 0.000 0.926 201 K CB -0.284 32.322 32.500 0.177 0.000 0.713 201 K HN 0.499 nan 8.250 nan 0.000 0.444 202 R N 1.150 121.715 120.500 0.107 0.000 2.062 202 R HA -0.080 4.262 4.340 0.003 0.000 0.231 202 R C 2.471 178.830 176.300 0.098 0.000 1.136 202 R CA 1.356 57.513 56.100 0.095 0.000 0.948 202 R CB -0.168 30.157 30.300 0.041 0.000 0.845 202 R HN 0.070 nan 8.270 nan 0.000 0.430 203 R N 0.252 120.785 120.500 0.055 0.000 2.094 203 R HA -0.144 4.197 4.340 0.003 0.000 0.239 203 R C 2.176 178.487 176.300 0.019 0.000 1.137 203 R CA 2.086 58.206 56.100 0.035 0.000 0.943 203 R CB -0.420 29.890 30.300 0.017 0.000 0.850 203 R HN 0.197 nan 8.270 nan 0.000 0.433 204 V N 0.612 120.507 119.914 -0.033 0.000 2.255 204 V HA -0.272 3.850 4.120 0.003 0.000 0.247 204 V C 2.137 178.111 176.094 -0.199 0.000 1.051 204 V CA 2.050 64.250 62.300 -0.166 0.000 1.018 204 V CB -0.593 31.037 31.823 -0.322 0.000 0.641 204 V HN 0.263 nan 8.190 nan 0.000 0.445 205 F N -0.232 119.695 119.950 -0.038 0.000 2.293 205 F HA -0.081 4.449 4.527 0.005 0.000 0.300 205 F C 2.530 178.441 175.800 0.185 0.000 1.086 205 F CA 1.127 59.132 58.000 0.007 0.000 1.375 205 F CB -0.391 38.550 39.000 -0.099 0.000 1.045 205 F HN -0.008 nan 8.300 nan 0.000 0.516 206 R N 0.485 121.137 120.500 0.252 0.000 2.066 206 R HA -0.084 4.257 4.340 0.003 0.000 0.232 206 R C 1.937 178.297 176.300 0.100 0.000 1.131 206 R CA 1.057 57.256 56.100 0.165 0.000 0.955 206 R CB -1.266 29.078 30.300 0.074 0.000 0.851 206 R HN 0.275 nan 8.270 nan 0.000 0.432 207 N N 0.908 119.636 118.700 0.046 0.000 2.120 207 N HA -0.104 4.638 4.740 0.003 0.000 0.188 207 N C 2.011 177.551 175.510 0.049 0.000 1.024 207 N CA 0.989 54.030 53.050 -0.015 0.000 0.852 207 N CB -0.238 38.303 38.487 0.091 0.000 1.003 207 N HN 0.227 nan 8.380 nan 0.000 0.424 208 I N 0.770 121.420 120.570 0.133 0.000 2.194 208 I HA -0.316 3.856 4.170 0.003 0.000 0.246 208 I C 2.476 178.794 176.117 0.336 0.000 1.093 208 I CA 1.229 62.671 61.300 0.236 0.000 1.355 208 I CB -0.391 37.703 38.000 0.156 0.000 1.046 208 I HN 0.311 nan 8.210 nan 0.000 0.413 209 H N 2.297 121.541 119.070 0.290 0.000 2.321 209 H HA -0.171 4.386 4.556 0.003 0.000 0.300 209 H C 2.328 177.618 175.328 -0.063 0.000 1.087 209 H CA 1.911 58.008 56.048 0.081 0.000 1.319 209 H CB 0.051 29.794 29.762 -0.033 0.000 1.379 209 H HN 0.373 nan 8.280 nan 0.000 0.501 210 R N -0.615 119.804 120.500 -0.135 0.000 2.235 210 R HA -0.101 4.241 4.340 0.003 0.000 0.213 210 R C 0.519 176.657 176.300 -0.271 0.000 1.059 210 R CA 1.102 57.013 56.100 -0.316 0.000 0.997 210 R CB -0.267 29.738 30.300 -0.492 0.000 0.884 210 R HN 0.303 nan 8.270 nan 0.000 0.462 211 Y N 0.742 121.087 120.300 0.074 0.000 2.481 211 Y HA 0.244 4.796 4.550 0.003 0.000 0.247 211 Y C 0.887 176.842 175.900 0.092 0.000 1.151 211 Y CA -1.134 57.016 58.100 0.083 0.000 1.238 211 Y CB 0.647 39.180 38.460 0.122 0.000 1.179 211 Y HN -0.031 nan 8.280 nan 0.000 0.524 212 V N -2.042 117.997 119.914 0.208 0.000 3.096 212 V HA 0.729 4.851 4.120 0.003 0.000 0.319 212 V C -0.282 175.833 176.094 0.034 0.000 1.103 212 V CA -1.024 61.365 62.300 0.148 0.000 1.016 212 V CB 1.906 33.888 31.823 0.266 0.000 1.090 212 V HN 0.063 nan 8.190 nan 0.000 0.449 213 D N -0.141 120.275 120.400 0.027 0.000 2.564 213 D HA 0.351 4.993 4.640 0.003 0.000 0.273 213 D C 0.999 177.333 176.300 0.057 0.000 1.192 213 D CA 0.267 54.270 54.000 0.006 0.000 1.080 213 D CB 0.633 41.431 40.800 -0.004 0.000 1.160 213 D HN 0.786 nan 8.370 nan 0.000 0.607 214 T N -3.628 110.955 114.554 0.048 0.000 3.129 214 T HA 0.075 4.427 4.350 0.003 0.000 0.251 214 T C 0.683 175.483 174.700 0.167 0.000 1.117 214 T CA 0.165 62.323 62.100 0.096 0.000 1.034 214 T CB -0.074 68.810 68.868 0.027 0.000 0.968 214 T HN 0.276 nan 8.240 nan 0.000 0.526 215 E N 1.445 121.738 120.200 0.155 0.000 2.364 215 E HA 0.133 4.485 4.350 0.003 0.000 0.196 215 E C 0.391 177.197 176.600 0.343 0.000 0.990 215 E CA 0.296 56.794 56.400 0.163 0.000 0.886 215 E CB -0.076 29.666 29.700 0.071 0.000 0.866 215 E HN 0.414 nan 8.360 nan 0.000 0.493 216 T N 2.721 117.465 114.554 0.316 0.000 2.779 216 T HA 0.223 4.575 4.350 0.003 0.000 0.296 216 T C 0.385 175.252 174.700 0.278 0.000 0.938 216 T CA -0.221 62.045 62.100 0.277 0.000 1.119 216 T CB 0.607 69.596 68.868 0.203 0.000 0.891 216 T HN -0.077 nan 8.240 nan 0.000 0.526 217 R N 2.989 123.617 120.500 0.214 0.000 2.449 217 R HA 0.288 4.629 4.340 0.003 0.000 0.296 217 R C -0.234 176.039 176.300 -0.044 0.000 1.047 217 R CA 0.200 56.257 56.100 -0.072 0.000 1.018 217 R CB 0.089 30.434 30.300 0.075 0.000 0.962 217 R HN 0.578 nan 8.270 nan 0.000 0.428 218 I N 4.858 125.312 120.570 -0.193 0.000 2.436 218 I HA 0.374 4.545 4.170 0.003 0.000 0.289 218 I C -0.228 175.865 176.117 -0.040 0.000 1.010 218 I CA -0.489 60.784 61.300 -0.045 0.000 1.098 218 I CB 1.659 39.676 38.000 0.028 0.000 1.266 218 I HN 0.416 nan 8.210 nan 0.000 0.434 219 I N 7.049 127.628 120.570 0.016 0.000 2.447 219 I HA 0.348 4.520 4.170 0.003 0.000 0.287 219 I C -1.023 175.132 176.117 0.064 0.000 1.023 219 I CA -0.819 60.483 61.300 0.003 0.000 1.083 219 I CB 1.532 39.547 38.000 0.026 0.000 1.245 219 I HN 0.509 nan 8.210 nan 0.000 0.434 220 Y N 4.216 124.504 120.300 -0.019 0.000 2.562 220 Y HA 0.784 5.335 4.550 0.002 0.000 0.343 220 Y C -0.766 175.115 175.900 -0.031 0.000 1.025 220 Y CA -1.355 56.743 58.100 -0.005 0.000 1.082 220 Y CB 1.113 39.668 38.460 0.158 0.000 1.264 220 Y HN 0.375 nan 8.280 nan 0.000 0.478 221 R N 1.544 122.097 120.500 0.088 0.000 2.407 221 R HA 0.653 4.995 4.340 0.003 0.000 0.303 221 R C -0.546 175.783 176.300 0.048 0.000 0.981 221 R CA -0.507 55.554 56.100 -0.065 0.000 0.905 221 R CB 1.924 32.158 30.300 -0.109 0.000 1.099 221 R HN 0.968 nan 8.270 nan 0.000 0.459 222 T N 0.971 115.462 114.554 -0.106 0.000 2.618 222 T HA 0.540 4.892 4.350 0.003 0.000 0.286 222 T C -1.847 172.661 174.700 -0.320 0.000 1.027 222 T CA -0.585 61.526 62.100 0.018 0.000 1.063 222 T CB 0.782 69.774 68.868 0.207 0.000 1.440 222 T HN 0.386 nan 8.240 nan 0.000 0.505 223 Y N 0.839 121.149 120.300 0.016 0.000 2.421 223 Y HA 0.581 5.133 4.550 0.002 0.000 0.339 223 Y C 0.452 176.280 175.900 -0.120 0.000 0.996 223 Y CA -0.647 57.425 58.100 -0.048 0.000 1.046 223 Y CB 2.394 40.833 38.460 -0.035 0.000 1.226 223 Y HN 0.810 nan 8.280 nan 0.000 0.445 224 T N -0.946 113.555 114.554 -0.090 0.000 2.887 224 T HA 0.801 5.153 4.350 0.003 0.000 0.292 224 T C 0.527 174.888 174.700 -0.566 0.000 1.087 224 T CA -0.346 61.530 62.100 -0.373 0.000 1.009 224 T CB 1.576 70.205 68.868 -0.398 0.000 1.203 224 T HN 1.289 nan 8.240 nan 0.000 0.518 225 G N 1.190 109.289 108.800 -1.168 0.000 2.594 225 G HA2 -0.326 3.636 3.960 0.003 0.000 0.297 225 G HA3 -0.326 3.636 3.960 0.003 0.000 0.297 225 G C 0.764 175.498 174.900 -0.277 0.000 1.273 225 G CA 0.874 45.525 45.100 -0.748 0.000 0.974 225 G HN 1.100 nan 8.290 nan 0.000 0.552 226 M N 0.463 119.988 119.600 -0.126 0.000 2.394 226 M HA 0.168 4.650 4.480 0.003 0.000 0.264 226 M C 2.450 178.692 176.300 -0.097 0.000 1.073 226 M CA 1.791 57.025 55.300 -0.110 0.000 1.111 226 M CB -0.267 32.275 32.600 -0.096 0.000 1.401 226 M HN 0.519 nan 8.290 nan 0.000 0.448 227 R N -0.476 120.002 120.500 -0.036 0.000 2.249 227 R HA -0.049 4.292 4.340 0.003 0.000 0.230 227 R C 1.872 178.176 176.300 0.007 0.000 1.121 227 R CA 1.028 57.147 56.100 0.032 0.000 0.997 227 R CB -0.609 29.764 30.300 0.121 0.000 0.867 227 R HN 0.463 nan 8.270 nan 0.000 0.465 228 A N 0.871 123.655 122.820 -0.060 0.000 2.209 228 A HA -0.082 4.240 4.320 0.003 0.000 0.212 228 A C 1.953 179.423 177.584 -0.189 0.000 1.158 228 A CA 0.508 52.485 52.037 -0.101 0.000 0.742 228 A CB -0.443 18.496 19.000 -0.100 0.000 0.790 228 A HN 0.347 nan 8.150 nan 0.000 0.472 229 I N -0.679 119.780 120.570 -0.184 0.000 2.423 229 I HA -0.260 3.912 4.170 0.003 0.000 0.254 229 I C 1.932 177.894 176.117 -0.258 0.000 1.151 229 I CA 1.273 62.452 61.300 -0.201 0.000 1.421 229 I CB 0.054 37.943 38.000 -0.184 0.000 1.079 229 I HN 0.373 nan 8.210 nan 0.000 0.431 230 L N -1.352 119.634 121.223 -0.395 0.000 2.249 230 L HA 0.039 4.380 4.340 0.003 0.000 0.207 230 L C 0.002 176.466 176.870 -0.678 0.000 1.090 230 L CA 0.338 54.761 54.840 -0.696 0.000 0.802 230 L CB -0.027 41.394 42.059 -1.063 0.000 0.947 230 L HN 0.214 nan 8.230 nan 0.000 0.453 231 Y N -1.073 118.695 120.300 -0.886 0.000 2.620 231 Y HA 0.508 5.060 4.550 0.002 0.000 0.331 231 Y C -0.728 174.897 175.900 -0.457 0.000 1.173 231 Y CA -1.483 56.187 58.100 -0.716 0.000 1.076 231 Y CB 1.098 38.926 38.460 -1.053 0.000 1.336 231 Y HN -0.153 nan 8.280 nan 0.000 0.459 232 A N 6.619 128.993 122.820 -0.743 0.000 2.524 232 A HA 0.421 4.743 4.320 0.003 0.000 0.250 232 A C -2.499 175.038 177.584 -0.079 0.000 1.078 232 A CA -0.871 50.938 52.037 -0.379 0.000 0.761 232 A CB -0.767 17.998 19.000 -0.392 0.000 1.012 232 A HN 0.372 nan 8.150 nan 0.000 0.500 233 P HA 0.217 nan 4.420 nan 0.000 0.274 233 P C -0.290 177.067 177.300 0.095 0.000 1.246 233 P CA -0.377 62.809 63.100 0.143 0.000 0.795 233 P CB 0.492 32.248 31.700 0.093 0.000 1.006 234 V N 1.383 121.382 119.914 0.142 0.000 2.529 234 V HA 0.062 4.184 4.120 0.003 0.000 0.292 234 V C 1.301 177.380 176.094 -0.026 0.000 1.028 234 V CA 0.316 62.635 62.300 0.031 0.000 1.074 234 V CB -0.216 31.591 31.823 -0.027 0.000 0.958 234 V HN 0.750 nan 8.190 nan 0.000 0.481 235 S N 2.204 117.858 115.700 -0.077 0.000 2.632 235 S HA 0.195 4.667 4.470 0.003 0.000 0.271 235 S C 0.833 175.367 174.600 -0.111 0.000 1.260 235 S CA -0.167 57.991 58.200 -0.069 0.000 1.010 235 S CB 1.338 64.506 63.200 -0.054 0.000 0.965 235 S HN 0.773 nan 8.310 nan 0.000 0.534 236 D N 0.601 120.963 120.400 -0.064 0.000 2.144 236 D HA -0.160 4.481 4.640 0.003 0.000 0.199 236 D C 1.404 177.657 176.300 -0.079 0.000 0.984 236 D CA 1.651 55.613 54.000 -0.063 0.000 0.834 236 D CB -0.252 40.537 40.800 -0.019 0.000 0.955 236 D HN 0.786 nan 8.370 nan 0.000 0.465 237 D N -0.285 120.077 120.400 -0.063 0.000 2.149 237 D HA -0.169 4.472 4.640 0.003 0.000 0.198 237 D C 1.341 177.589 176.300 -0.086 0.000 0.990 237 D CA 1.158 55.123 54.000 -0.059 0.000 0.839 237 D CB -0.061 40.715 40.800 -0.040 0.000 0.948 237 D HN 0.164 nan 8.370 nan 0.000 0.460 238 D N -0.193 120.125 120.400 -0.138 0.000 2.218 238 D HA -0.103 4.538 4.640 0.003 0.000 0.204 238 D C 1.700 177.799 176.300 -0.335 0.000 0.976 238 D CA 0.782 54.671 54.000 -0.185 0.000 0.853 238 D CB -0.191 40.468 40.800 -0.234 0.000 0.939 238 D HN 0.591 nan 8.370 nan 0.000 0.481 239 I N -1.741 118.599 120.570 -0.382 0.000 3.889 239 I HA 0.191 4.363 4.170 0.003 0.000 0.332 239 I C -0.100 176.070 176.117 0.088 0.000 1.493 239 I CA -0.387 60.716 61.300 -0.328 0.000 1.158 239 I CB 0.030 37.708 38.000 -0.536 0.000 1.117 239 I HN -0.406 nan 8.210 nan 0.000 0.411 240 T N 2.207 116.776 114.554 0.025 0.000 2.946 240 T HA 0.267 4.619 4.350 0.003 0.000 0.312 240 T C 1.364 176.038 174.700 -0.044 0.000 1.066 240 T CA 1.344 63.444 62.100 -0.000 0.000 1.138 240 T CB 0.764 69.601 68.868 -0.053 0.000 1.014 240 T HN 0.838 nan 8.240 nan 0.000 0.544 241 G N 1.716 110.452 108.800 -0.107 0.000 2.179 241 G HA2 -0.225 3.737 3.960 0.003 0.000 0.260 241 G HA3 -0.225 3.737 3.960 0.003 0.000 0.260 241 G C -0.002 174.754 174.900 -0.240 0.000 0.977 241 G CA -0.174 44.763 45.100 -0.272 0.000 0.641 241 G HN 0.611 nan 8.290 nan 0.000 0.533 242 F N 0.247 120.262 119.950 0.108 0.000 2.575 242 F HA 0.804 5.333 4.527 0.002 0.000 0.330 242 F C 0.759 176.619 175.800 0.100 0.000 1.056 242 F CA -1.073 57.011 58.000 0.140 0.000 0.964 242 F CB 1.433 40.502 39.000 0.115 0.000 1.258 242 F HN 0.216 nan 8.300 nan 0.000 0.484 243 R N 0.528 121.233 120.500 0.341 0.000 2.599 243 R HA 0.659 5.001 4.340 0.003 0.000 0.295 243 R C -1.189 175.254 176.300 0.237 0.000 0.963 243 R CA -1.067 55.173 56.100 0.233 0.000 0.883 243 R CB 1.523 31.934 30.300 0.186 0.000 1.171 243 R HN 0.576 nan 8.270 nan 0.000 0.450 244 R N 1.492 122.092 120.500 0.166 0.000 2.491 244 R HA 0.300 4.642 4.340 0.003 0.000 0.283 244 R C 0.066 176.453 176.300 0.145 0.000 1.072 244 R CA 0.208 56.387 56.100 0.131 0.000 1.048 244 R CB 1.199 31.549 30.300 0.083 0.000 0.983 244 R HN 0.876 nan 8.270 nan 0.000 0.450 245 A N 1.434 124.341 122.820 0.145 0.000 2.624 245 A HA 0.428 4.749 4.320 0.003 0.000 0.287 245 A C 0.153 177.804 177.584 0.112 0.000 1.087 245 A CA 0.146 52.294 52.037 0.185 0.000 0.964 245 A CB 0.844 20.080 19.000 0.394 0.000 1.231 245 A HN 0.844 nan 8.150 nan 0.000 0.551 246 G N -0.915 107.912 108.800 0.044 0.000 2.322 246 G HA2 0.486 4.448 3.960 0.003 0.000 0.289 246 G HA3 0.486 4.448 3.960 0.003 0.000 0.289 246 G C -1.552 173.319 174.900 -0.048 0.000 1.687 246 G CA -0.093 45.008 45.100 0.001 0.000 0.944 246 G HN 0.789 nan 8.290 nan 0.000 0.718 247 V N 0.545 120.426 119.914 -0.055 0.000 2.876 247 V HA 0.771 4.893 4.120 0.003 0.000 0.312 247 V C -0.219 175.828 176.094 -0.078 0.000 1.085 247 V CA -0.911 61.338 62.300 -0.084 0.000 0.945 247 V CB 2.179 33.973 31.823 -0.050 0.000 1.017 247 V HN 0.916 nan 8.190 nan 0.000 0.428 248 V N 4.919 124.772 119.914 -0.102 0.000 2.350 248 V HA 0.421 4.543 4.120 0.003 0.000 0.285 248 V C -0.166 175.886 176.094 -0.071 0.000 1.014 248 V CA -0.430 61.818 62.300 -0.086 0.000 0.831 248 V CB 1.450 33.208 31.823 -0.109 0.000 1.000 248 V HN 0.633 nan 8.190 nan 0.000 0.433 249 L N 7.976 129.180 121.223 -0.032 0.000 2.367 249 L HA 0.391 4.733 4.340 0.003 0.000 0.275 249 L C -1.641 175.218 176.870 -0.018 0.000 1.129 249 L CA -1.306 53.538 54.840 0.007 0.000 0.839 249 L CB 1.239 43.330 42.059 0.053 0.000 1.133 249 L HN 0.437 nan 8.230 nan 0.000 0.453 250 P HA 0.211 nan 4.420 nan 0.000 0.276 250 P C -0.842 176.435 177.300 -0.038 0.000 1.244 250 P CA -0.359 62.710 63.100 -0.052 0.000 0.801 250 P CB 1.629 33.282 31.700 -0.078 0.000 1.006 251 S N -0.700 114.965 115.700 -0.058 0.000 2.841 251 S HA 0.757 5.229 4.470 0.003 0.000 0.318 251 S C 0.722 175.259 174.600 -0.105 0.000 1.127 251 S CA 0.003 58.166 58.200 -0.061 0.000 0.883 251 S CB 0.848 64.027 63.200 -0.036 0.000 1.271 251 S HN 0.851 nan 8.310 nan 0.000 0.567 252 G N 1.591 110.334 108.800 -0.095 0.000 2.622 252 G HA2 -0.289 3.673 3.960 0.003 0.000 0.307 252 G HA3 -0.289 3.673 3.960 0.003 0.000 0.307 252 G C 0.270 175.006 174.900 -0.275 0.000 1.226 252 G CA 0.610 45.644 45.100 -0.110 0.000 0.997 252 G HN 0.784 nan 8.290 nan 0.000 0.551 253 K N 0.062 120.317 120.400 -0.243 0.000 2.358 253 K HA 0.357 4.679 4.320 0.003 0.000 0.200 253 K C 0.804 177.273 176.600 -0.218 0.000 1.030 253 K CA 0.108 56.181 56.287 -0.357 0.000 1.097 253 K CB 1.179 33.675 32.500 -0.007 0.000 0.862 253 K HN 0.334 nan 8.250 nan 0.000 0.534 254 V N 3.473 123.294 119.914 -0.155 0.000 2.617 254 V HA -0.082 4.040 4.120 0.003 0.000 0.304 254 V C 1.225 177.278 176.094 -0.068 0.000 1.040 254 V CA 0.317 62.566 62.300 -0.084 0.000 1.149 254 V CB 0.326 32.093 31.823 -0.093 0.000 0.914 254 V HN 0.285 nan 8.190 nan 0.000 0.487 255 N N 3.278 121.981 118.700 0.006 0.000 2.368 255 N HA 0.001 4.743 4.740 0.003 0.000 0.176 255 N C 0.510 175.914 175.510 -0.176 0.000 1.021 255 N CA 0.528 53.606 53.050 0.047 0.000 0.888 255 N CB -0.008 38.610 38.487 0.218 0.000 0.995 255 N HN 0.697 nan 8.380 nan 0.000 0.437 256 N N 0.028 118.557 118.700 -0.286 0.000 2.479 256 N HA 0.199 4.940 4.740 0.003 0.000 0.285 256 N C -0.694 174.640 175.510 -0.294 0.000 1.075 256 N CA 0.010 52.787 53.050 -0.455 0.000 0.967 256 N CB 1.163 39.399 38.487 -0.417 0.000 1.137 256 N HN -0.130 nan 8.380 nan 0.000 0.472 257 T N 1.307 115.682 114.554 -0.299 0.000 2.856 257 T HA 0.282 4.634 4.350 0.003 0.000 0.292 257 T C -0.151 174.405 174.700 -0.241 0.000 0.980 257 T CA -0.245 61.734 62.100 -0.201 0.000 1.091 257 T CB 0.702 69.485 68.868 -0.143 0.000 0.936 257 T HN 0.277 nan 8.240 nan 0.000 0.503 258 S N 1.899 117.466 115.700 -0.223 0.000 2.482 258 S HA 0.664 5.136 4.470 0.003 0.000 0.303 258 S C -0.599 173.809 174.600 -0.321 0.000 1.091 258 S CA -0.737 57.305 58.200 -0.264 0.000 1.057 258 S CB 1.363 64.444 63.200 -0.197 0.000 1.031 258 S HN 0.477 nan 8.310 nan 0.000 0.485 259 V N 3.614 123.223 119.914 -0.509 0.000 2.656 259 V HA 0.523 4.644 4.120 0.003 0.000 0.307 259 V C -0.853 175.003 176.094 -0.398 0.000 1.051 259 V CA -0.817 61.165 62.300 -0.530 0.000 0.893 259 V CB 1.771 33.047 31.823 -0.911 0.000 0.999 259 V HN 0.717 nan 8.190 nan 0.000 0.426 260 L N 6.490 127.587 121.223 -0.209 0.000 2.295 260 L HA 0.887 5.229 4.340 0.003 0.000 0.285 260 L C -0.399 176.412 176.870 -0.099 0.000 1.035 260 L CA -0.072 54.675 54.840 -0.155 0.000 0.806 260 L CB 1.694 43.683 42.059 -0.116 0.000 1.214 260 L HN 0.633 nan 8.230 nan 0.000 0.426 261 V N 1.263 121.090 119.914 -0.145 0.000 2.925 261 V HA 0.653 4.775 4.120 0.003 0.000 0.311 261 V C -1.021 174.955 176.094 -0.197 0.000 1.104 261 V CA -0.760 61.540 62.300 -0.001 0.000 0.954 261 V CB 1.697 33.609 31.823 0.148 0.000 1.022 261 V HN 0.593 nan 8.190 nan 0.000 0.427 262 F N 1.619 121.739 119.950 0.282 0.000 2.480 262 F HA 0.620 5.148 4.527 0.002 0.000 0.329 262 F C 0.479 176.484 175.800 0.342 0.000 1.091 262 F CA -0.724 57.446 58.000 0.284 0.000 0.972 262 F CB 1.940 41.038 39.000 0.163 0.000 1.150 262 F HN 0.686 nan 8.300 nan 0.000 0.467 263 K N 2.204 122.859 120.400 0.426 0.000 2.485 263 K HA 0.161 4.483 4.320 0.003 0.000 0.277 263 K C -0.792 175.833 176.600 0.041 0.000 0.990 263 K CA -0.318 55.961 56.287 -0.013 0.000 0.994 263 K CB 0.347 32.729 32.500 -0.197 0.000 0.906 263 K HN 0.736 nan 8.250 nan 0.000 0.488 264 C N 6.077 125.369 119.300 -0.015 0.000 2.637 264 C HA 0.163 4.624 4.460 0.003 0.000 0.418 264 C C -1.941 173.045 174.990 -0.007 0.000 1.319 264 C CA -1.296 57.739 59.018 0.028 0.000 1.949 264 C CB -0.337 27.427 27.740 0.040 0.000 2.639 264 C HN 0.734 nan 8.230 nan 0.000 0.594 265 P HA 0.098 nan 4.420 nan 0.000 0.247 265 P C 0.019 177.319 177.300 -0.001 0.000 1.141 265 P CA 1.172 64.267 63.100 -0.008 0.000 0.858 265 P CB -0.361 31.336 31.700 -0.006 0.000 0.804 266 D N 0.000 120.397 120.400 -0.005 0.000 6.856 266 D HA 0.000 4.642 4.640 0.003 0.000 0.175 266 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 266 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 266 D HN 0.000 nan 8.370 nan 0.000 0.683