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 2eg5_1_C DATA FIRST_RESID 14 DATA SEQUENCE GDTSYAKNSA YNQLVLAKVK PVLEQCVREL LRANLPNINK CIKVADLGCA DATA SEQUENCE SGPNTLLTVR DIVQSIDKVG QXXXXXLERP TIQIFLNDLF PNDFNSVFKL DATA SEQUENCE LPSFYRKLEK ENGRKIGSCL IGAMPGSFYS RLFPEESMHF LHSCYCLQWL DATA SEQUENCE SQVPSGLVTE LXIGTNKGSI YSSKASRLPV QKAYLDQFTK DFTTFLRIHS DATA SEQUENCE EELFSHGRML LTCICKGVEL DARNAIDLLE MAINDLVVEG HLEEEKLDSF DATA SEQUENCE NLPVYIPSAE EVKCIVEEEG SFEILYLETF KVLYDAGFSX XXXHIKAEYV DATA SEQUENCE ASSVRAVYEP ILASHFGEAI IPDIFHRFAK HAAKVLPLGK GFYNNLIISL DATA SEQUENCE AKKP 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 14 G HA2 0.000 nan 3.960 nan 0.000 0.244 14 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 14 G C 0.000 174.896 174.900 -0.007 0.000 0.946 14 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 15 D N -1.095 119.301 120.400 -0.007 0.000 2.178 15 D HA 0.024 4.664 4.640 -0.000 0.000 0.202 15 D C 1.824 178.112 176.300 -0.019 0.000 0.974 15 D CA 2.275 56.269 54.000 -0.010 0.000 0.841 15 D CB 0.084 40.880 40.800 -0.006 0.000 0.953 15 D HN 0.620 nan 8.370 nan 0.000 0.478 16 T N -0.403 114.138 114.554 -0.022 0.000 3.054 16 T HA 0.257 4.607 4.350 -0.000 0.000 0.255 16 T C 0.980 175.662 174.700 -0.030 0.000 1.035 16 T CA 0.756 62.833 62.100 -0.039 0.000 0.941 16 T CB -0.398 68.446 68.868 -0.041 0.000 1.026 16 T HN 0.532 nan 8.240 nan 0.000 0.533 17 S N -0.105 115.589 115.700 -0.011 0.000 2.589 17 S HA 0.170 4.640 4.470 -0.000 0.000 0.265 17 S C 0.892 175.516 174.600 0.039 0.000 1.342 17 S CA -0.582 57.629 58.200 0.018 0.000 1.005 17 S CB 0.354 63.564 63.200 0.017 0.000 0.909 17 S HN 0.351 nan 8.310 nan 0.000 0.555 18 Y N 2.013 122.283 120.300 -0.050 0.000 2.181 18 Y HA -0.042 4.507 4.550 -0.000 0.000 0.288 18 Y C 2.556 178.438 175.900 -0.030 0.000 1.146 18 Y CA 1.894 59.968 58.100 -0.042 0.000 1.164 18 Y CB -1.094 37.336 38.460 -0.049 0.000 0.982 18 Y HN 0.859 nan 8.280 nan 0.000 0.515 19 A N 0.402 123.249 122.820 0.045 0.000 1.917 19 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 19 A C 2.172 179.707 177.584 -0.081 0.000 1.182 19 A CA 2.831 54.854 52.037 -0.022 0.000 0.633 19 A CB -1.300 17.710 19.000 0.016 0.000 0.819 19 A HN 0.464 nan 8.150 nan 0.000 0.448 20 K N -0.632 119.729 120.400 -0.065 0.000 2.404 20 K HA 0.167 4.487 4.320 -0.000 0.000 0.194 20 K C 0.746 177.295 176.600 -0.085 0.000 1.023 20 K CA 0.617 56.867 56.287 -0.063 0.000 1.094 20 K CB -0.412 32.067 32.500 -0.036 0.000 0.841 20 K HN 0.581 nan 8.250 nan 0.000 0.523 21 N N 0.448 119.064 118.700 -0.139 0.000 2.433 21 N HA 0.137 4.877 4.740 -0.000 0.000 0.270 21 N C -0.607 174.762 175.510 -0.235 0.000 1.354 21 N CA -0.005 52.958 53.050 -0.144 0.000 0.889 21 N CB 1.052 39.474 38.487 -0.110 0.000 1.285 21 N HN 0.270 nan 8.380 nan 0.000 0.503 22 S N -0.090 115.440 115.700 -0.283 0.000 2.495 22 S HA 0.682 5.152 4.470 -0.000 0.000 0.273 22 S C 1.233 175.787 174.600 -0.076 0.000 1.156 22 S CA 0.321 58.371 58.200 -0.250 0.000 1.032 22 S CB 1.360 64.368 63.200 -0.321 0.000 1.160 22 S HN 0.362 nan 8.310 nan 0.000 0.489 23 A N -0.909 121.885 122.820 -0.043 0.000 3.624 23 A HA -0.189 4.131 4.320 -0.000 0.000 0.225 23 A C 1.099 178.681 177.584 -0.003 0.000 0.899 23 A CA 1.116 53.141 52.037 -0.020 0.000 1.848 23 A CB -2.321 16.677 19.000 -0.002 0.000 0.804 23 A HN 0.936 nan 8.150 nan 0.000 0.720 24 Y N 1.757 122.006 120.300 -0.085 0.000 2.314 24 Y HA 0.083 4.633 4.550 -0.000 0.000 0.294 24 Y C 1.684 177.554 175.900 -0.051 0.000 1.119 24 Y CA 2.171 60.236 58.100 -0.058 0.000 1.179 24 Y CB -0.431 38.040 38.460 0.018 0.000 1.025 24 Y HN 0.479 nan 8.280 nan 0.000 0.541 25 N N 0.289 119.033 118.700 0.073 0.000 2.289 25 N HA -0.166 4.574 4.740 -0.000 0.000 0.184 25 N C 2.020 177.458 175.510 -0.119 0.000 1.016 25 N CA 1.691 54.698 53.050 -0.072 0.000 0.872 25 N CB -0.367 38.114 38.487 -0.010 0.000 0.973 25 N HN 0.629 nan 8.380 nan 0.000 0.433 26 Q N 0.834 120.577 119.800 -0.095 0.000 2.172 26 Q HA 0.078 4.417 4.340 -0.000 0.000 0.200 26 Q C 2.054 177.984 176.000 -0.116 0.000 0.964 26 Q CA 0.846 56.599 55.803 -0.084 0.000 0.855 26 Q CB -0.925 27.776 28.738 -0.061 0.000 0.918 26 Q HN 0.430 nan 8.270 nan 0.000 0.444 27 L N -0.039 121.078 121.223 -0.177 0.000 2.056 27 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 27 L C 2.579 179.335 176.870 -0.189 0.000 1.078 27 L CA 0.992 55.715 54.840 -0.196 0.000 0.749 27 L CB -0.483 41.426 42.059 -0.251 0.000 0.901 27 L HN 0.311 nan 8.230 nan 0.000 0.433 28 V N 0.332 120.113 119.914 -0.220 0.000 2.255 28 V HA -0.303 3.816 4.120 -0.000 0.000 0.247 28 V C 2.439 178.504 176.094 -0.048 0.000 1.051 28 V CA 1.829 64.085 62.300 -0.073 0.000 1.018 28 V CB -0.492 31.226 31.823 -0.176 0.000 0.641 28 V HN 0.346 nan 8.190 nan 0.000 0.445 29 L N 0.147 121.336 121.223 -0.057 0.000 2.079 29 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 29 L C 2.782 179.624 176.870 -0.047 0.000 1.081 29 L CA 1.556 56.389 54.840 -0.012 0.000 0.752 29 L CB -0.982 41.077 42.059 0.001 0.000 0.896 29 L HN 0.385 nan 8.230 nan 0.000 0.433 30 A N -0.014 122.755 122.820 -0.085 0.000 1.917 30 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 30 A C 2.384 179.879 177.584 -0.148 0.000 1.182 30 A CA 1.656 53.632 52.037 -0.102 0.000 0.633 30 A CB -0.339 18.598 19.000 -0.105 0.000 0.819 30 A HN 0.246 nan 8.150 nan 0.000 0.448 31 K N -0.432 119.823 120.400 -0.243 0.000 2.097 31 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 31 K C 2.000 178.431 176.600 -0.283 0.000 1.050 31 K CA 1.274 57.309 56.287 -0.420 0.000 0.938 31 K CB -0.552 31.345 32.500 -1.006 0.000 0.718 31 K HN 0.388 nan 8.250 nan 0.000 0.442 32 V N 1.754 121.592 119.914 -0.126 0.000 2.343 32 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 32 V C 2.501 178.601 176.094 0.010 0.000 1.051 32 V CA 1.571 63.885 62.300 0.023 0.000 1.036 32 V CB -0.444 31.465 31.823 0.143 0.000 0.654 32 V HN 0.347 nan 8.190 nan 0.000 0.451 33 K N 0.490 120.880 120.400 -0.018 0.000 2.052 33 K HA -0.222 4.098 4.320 -0.000 0.000 0.215 33 K C -0.075 176.500 176.600 -0.043 0.000 1.053 33 K CA 2.414 58.688 56.287 -0.021 0.000 0.934 33 K CB -1.177 31.301 32.500 -0.036 0.000 0.717 33 K HN 0.448 nan 8.250 nan 0.000 0.450 34 P HA -0.101 nan 4.420 nan 0.000 0.219 34 P C 1.478 178.707 177.300 -0.117 0.000 1.150 34 P CA 1.070 64.118 63.100 -0.086 0.000 0.814 34 P CB -0.018 31.628 31.700 -0.090 0.000 0.787 35 V N 0.896 120.734 119.914 -0.127 0.000 2.295 35 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 35 V C 2.728 178.779 176.094 -0.072 0.000 1.049 35 V CA 1.378 63.571 62.300 -0.177 0.000 1.024 35 V CB -1.369 30.385 31.823 -0.115 0.000 0.648 35 V HN 0.042 nan 8.190 nan 0.000 0.447 36 L N -0.025 121.205 121.223 0.010 0.000 2.013 36 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 36 L C 2.732 179.568 176.870 -0.056 0.000 1.073 36 L CA 2.249 57.116 54.840 0.045 0.000 0.753 36 L CB -0.364 41.736 42.059 0.069 0.000 0.890 36 L HN 0.467 nan 8.230 nan 0.000 0.432 37 E N -0.835 119.323 120.200 -0.070 0.000 2.031 37 E HA -0.308 4.042 4.350 -0.000 0.000 0.193 37 E C 2.095 178.636 176.600 -0.098 0.000 0.994 37 E CA 1.469 57.816 56.400 -0.087 0.000 0.800 37 E CB -0.227 29.429 29.700 -0.073 0.000 0.752 37 E HN 0.526 nan 8.360 nan 0.000 0.447 38 Q N 1.110 120.849 119.800 -0.102 0.000 2.124 38 Q HA -0.202 4.137 4.340 -0.000 0.000 0.202 38 Q C 2.336 178.285 176.000 -0.086 0.000 0.977 38 Q CA 1.497 57.239 55.803 -0.101 0.000 0.850 38 Q CB -0.492 28.163 28.738 -0.138 0.000 0.901 38 Q HN 0.368 nan 8.270 nan 0.000 0.429 39 C N 0.533 119.785 119.300 -0.080 0.000 2.413 39 C HA -0.148 4.312 4.460 -0.000 0.000 0.277 39 C C 2.905 177.827 174.990 -0.114 0.000 1.228 39 C CA 1.715 60.709 59.018 -0.040 0.000 1.731 39 C CB -1.268 26.500 27.740 0.046 0.000 2.042 39 C HN 0.603 nan 8.230 nan 0.000 0.468 40 V N 0.914 120.695 119.914 -0.222 0.000 2.667 40 V HA -0.089 4.031 4.120 -0.000 0.000 0.252 40 V C 2.567 178.568 176.094 -0.154 0.000 1.065 40 V CA 2.331 64.464 62.300 -0.278 0.000 1.083 40 V CB -1.116 30.489 31.823 -0.363 0.000 0.692 40 V HN 0.672 nan 8.190 nan 0.000 0.468 41 R N 0.849 121.281 120.500 -0.113 0.000 2.083 41 R HA -0.192 4.148 4.340 -0.000 0.000 0.237 41 R C 2.308 178.572 176.300 -0.059 0.000 1.137 41 R CA 2.365 58.418 56.100 -0.080 0.000 0.951 41 R CB -0.430 29.829 30.300 -0.067 0.000 0.851 41 R HN 0.703 nan 8.270 nan 0.000 0.434 42 E N 0.704 120.877 120.200 -0.044 0.000 2.150 42 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 42 E C 2.060 178.655 176.600 -0.009 0.000 0.985 42 E CA 0.892 57.282 56.400 -0.017 0.000 0.814 42 E CB -0.142 29.563 29.700 0.009 0.000 0.752 42 E HN 0.354 nan 8.360 nan 0.000 0.466 43 L N 0.940 122.154 121.223 -0.016 0.000 2.046 43 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 43 L C 2.076 178.931 176.870 -0.026 0.000 1.077 43 L CA 1.400 56.244 54.840 0.006 0.000 0.747 43 L CB -0.145 41.903 42.059 -0.018 0.000 0.896 43 L HN 0.236 nan 8.230 nan 0.000 0.432 44 L N -0.138 121.048 121.223 -0.063 0.000 2.291 44 L HA -0.136 4.204 4.340 -0.000 0.000 0.214 44 L C 2.633 179.465 176.870 -0.064 0.000 1.120 44 L CA 0.834 55.628 54.840 -0.076 0.000 0.799 44 L CB -0.348 41.658 42.059 -0.087 0.000 0.925 44 L HN 0.392 nan 8.230 nan 0.000 0.446 45 R N 0.045 120.514 120.500 -0.052 0.000 2.276 45 R HA 0.175 4.515 4.340 -0.000 0.000 0.196 45 R C 1.943 178.210 176.300 -0.054 0.000 0.961 45 R CA 0.735 56.805 56.100 -0.049 0.000 1.024 45 R CB -0.287 29.988 30.300 -0.042 0.000 0.940 45 R HN 0.094 nan 8.270 nan 0.000 0.480 46 A N 1.514 124.305 122.820 -0.049 0.000 2.168 46 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 46 A C 0.110 177.646 177.584 -0.079 0.000 1.152 46 A CA 0.125 52.117 52.037 -0.075 0.000 0.716 46 A CB -0.351 18.628 19.000 -0.036 0.000 0.794 46 A HN 0.475 nan 8.150 nan 0.000 0.465 47 N N -0.116 118.549 118.700 -0.059 0.000 2.586 47 N HA -0.122 4.618 4.740 -0.000 0.000 0.282 47 N C -0.329 175.152 175.510 -0.048 0.000 1.171 47 N CA 0.728 53.740 53.050 -0.062 0.000 0.733 47 N CB -1.249 37.201 38.487 -0.062 0.000 0.910 47 N HN 0.539 nan 8.380 nan 0.000 0.548 48 L N 0.717 121.919 121.223 -0.035 0.000 2.479 48 L HA 0.408 4.748 4.340 -0.000 0.000 0.248 48 L C -1.342 175.440 176.870 -0.145 0.000 1.205 48 L CA -1.653 53.170 54.840 -0.028 0.000 0.817 48 L CB -0.164 41.977 42.059 0.135 0.000 1.162 48 L HN 0.089 nan 8.230 nan 0.000 0.486 49 P HA 0.046 nan 4.420 nan 0.000 0.265 49 P C -0.139 177.033 177.300 -0.215 0.000 1.222 49 P CA 0.484 63.376 63.100 -0.346 0.000 0.767 49 P CB 0.209 31.538 31.700 -0.620 0.000 0.801 50 N N 2.190 120.825 118.700 -0.108 0.000 2.776 50 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 50 N C 0.364 175.836 175.510 -0.063 0.000 1.112 50 N CA 0.520 53.544 53.050 -0.043 0.000 0.733 50 N CB -1.749 36.748 38.487 0.016 0.000 1.097 50 N HN 0.443 nan 8.380 nan 0.000 0.558 51 I N -0.342 120.132 120.570 -0.160 0.000 2.617 51 I HA -0.045 4.125 4.170 -0.000 0.000 0.256 51 I C 1.275 177.279 176.117 -0.187 0.000 1.167 51 I CA 0.812 61.919 61.300 -0.322 0.000 1.469 51 I CB -0.029 37.740 38.000 -0.385 0.000 1.098 51 I HN 0.236 nan 8.210 nan 0.000 0.436 52 N N 0.698 119.329 118.700 -0.116 0.000 2.463 52 N HA -0.069 4.671 4.740 -0.000 0.000 0.181 52 N C 1.391 176.866 175.510 -0.057 0.000 1.078 52 N CA 0.648 53.650 53.050 -0.081 0.000 0.902 52 N CB 0.218 38.666 38.487 -0.065 0.000 0.970 52 N HN 0.352 nan 8.380 nan 0.000 0.451 53 K N -0.251 120.121 120.400 -0.047 0.000 2.161 53 K HA 0.168 4.488 4.320 -0.000 0.000 0.205 53 K C 0.426 177.021 176.600 -0.009 0.000 1.035 53 K CA 0.442 56.717 56.287 -0.021 0.000 0.970 53 K CB 0.353 32.850 32.500 -0.006 0.000 0.866 53 K HN 0.011 nan 8.250 nan 0.000 0.461 54 C N 1.772 121.078 119.300 0.009 0.000 2.481 54 C HA 0.530 4.990 4.460 -0.000 0.000 0.324 54 C C -1.433 173.591 174.990 0.057 0.000 1.170 54 C CA -1.147 57.898 59.018 0.045 0.000 1.361 54 C CB -0.017 27.779 27.740 0.093 0.000 1.977 54 C HN 0.318 nan 8.230 nan 0.000 0.459 55 I N 5.171 125.757 120.570 0.027 0.000 2.315 55 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 55 I C -0.036 176.242 176.117 0.269 0.000 1.006 55 I CA -0.135 61.191 61.300 0.043 0.000 1.265 55 I CB 0.765 38.755 38.000 -0.016 0.000 1.387 55 I HN 0.622 nan 8.210 nan 0.000 0.475 56 K N 5.558 126.322 120.400 0.607 0.000 2.265 56 K HA 0.723 5.043 4.320 -0.000 0.000 0.267 56 K C -0.935 175.843 176.600 0.298 0.000 0.994 56 K CA -0.580 55.924 56.287 0.362 0.000 0.860 56 K CB 2.521 35.191 32.500 0.283 0.000 1.099 56 K HN 0.368 nan 8.250 nan 0.000 0.448 57 V N 1.404 121.447 119.914 0.215 0.000 2.925 57 V HA 0.728 4.848 4.120 -0.000 0.000 0.311 57 V C -0.987 175.202 176.094 0.158 0.000 1.104 57 V CA -0.939 61.491 62.300 0.217 0.000 0.954 57 V CB 1.976 33.959 31.823 0.268 0.000 1.022 57 V HN 0.906 nan 8.190 nan 0.000 0.427 58 A N 1.984 124.852 122.820 0.080 0.000 2.435 58 A HA 0.812 5.132 4.320 -0.000 0.000 0.304 58 A C -1.482 176.185 177.584 0.138 0.000 1.064 58 A CA -0.510 51.619 52.037 0.154 0.000 0.727 58 A CB 1.770 20.843 19.000 0.121 0.000 1.284 58 A HN 0.827 nan 8.150 nan 0.000 0.415 59 D N 1.506 122.029 120.400 0.205 0.000 2.344 59 D HA 0.529 5.169 4.640 -0.000 0.000 0.239 59 D C -0.974 175.457 176.300 0.219 0.000 1.064 59 D CA -0.073 54.060 54.000 0.222 0.000 0.829 59 D CB 0.715 41.643 40.800 0.213 0.000 1.129 59 D HN 0.385 nan 8.370 nan 0.000 0.506 60 L N 3.811 125.139 121.223 0.175 0.000 2.257 60 L HA 0.598 4.938 4.340 -0.000 0.000 0.290 60 L C 1.165 178.205 176.870 0.284 0.000 1.044 60 L CA -0.666 54.303 54.840 0.216 0.000 0.810 60 L CB 1.434 43.545 42.059 0.086 0.000 1.193 60 L HN 0.789 nan 8.230 nan 0.000 0.425 61 G N 1.803 110.804 108.800 0.334 0.000 2.255 61 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.239 61 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.239 61 G C 0.730 175.717 174.900 0.146 0.000 1.083 61 G CA 0.018 45.279 45.100 0.268 0.000 0.826 61 G HN 0.947 nan 8.290 nan 0.000 0.493 62 C N -1.482 117.884 119.300 0.110 0.000 2.437 62 C HA 0.514 4.974 4.460 -0.000 0.000 0.283 62 C C 2.532 177.514 174.990 -0.014 0.000 1.424 62 C CA 0.916 59.980 59.018 0.076 0.000 1.782 62 C CB -1.443 26.353 27.740 0.093 0.000 1.833 62 C HN 2.560 nan 8.230 nan 0.000 0.532 63 A N 0.227 122.975 122.820 -0.119 0.000 5.695 63 A HA -0.231 4.089 4.320 -0.000 0.000 0.297 63 A C 1.422 178.863 177.584 -0.239 0.000 1.947 63 A CA 1.650 53.548 52.037 -0.231 0.000 0.717 63 A CB -2.199 16.674 19.000 -0.211 0.000 1.252 63 A HN 1.445 nan 8.150 nan 0.000 0.378 64 S N -2.609 113.013 115.700 -0.129 0.000 2.560 64 S HA 0.432 4.902 4.470 -0.000 0.000 0.281 64 S C 0.949 175.543 174.600 -0.010 0.000 1.075 64 S CA 1.349 59.473 58.200 -0.126 0.000 1.295 64 S CB -0.401 62.695 63.200 -0.174 0.000 1.156 64 S HN 1.970 nan 8.310 nan 0.000 0.627 65 G N 2.110 110.975 108.800 0.109 0.000 2.582 65 G HA2 0.324 4.284 3.960 -0.000 0.000 0.232 65 G HA3 0.324 4.284 3.960 -0.000 0.000 0.232 65 G C -1.478 173.431 174.900 0.016 0.000 1.458 65 G CA -0.192 44.950 45.100 0.071 0.000 1.062 65 G HN 0.240 nan 8.290 nan 0.000 0.566 66 P HA -0.081 nan 4.420 nan 0.000 0.221 66 P C 1.090 178.389 177.300 -0.002 0.000 1.150 66 P CA 1.030 64.127 63.100 -0.006 0.000 0.800 66 P CB -0.010 31.685 31.700 -0.008 0.000 0.787 67 N N -0.560 118.146 118.700 0.010 0.000 2.272 67 N HA -0.131 4.609 4.740 -0.000 0.000 0.185 67 N C 1.913 177.441 175.510 0.030 0.000 1.014 67 N CA 1.488 54.553 53.050 0.026 0.000 0.870 67 N CB -0.322 38.196 38.487 0.052 0.000 0.975 67 N HN 0.251 nan 8.380 nan 0.000 0.433 68 T N 0.595 115.159 114.554 0.017 0.000 2.812 68 T HA 0.008 4.358 4.350 -0.000 0.000 0.264 68 T C 1.722 176.378 174.700 -0.074 0.000 1.042 68 T CA 0.625 62.722 62.100 -0.006 0.000 1.140 68 T CB -0.099 68.757 68.868 -0.019 0.000 0.870 68 T HN 0.116 nan 8.240 nan 0.000 0.445 69 L N 0.457 121.597 121.223 -0.138 0.000 2.478 69 L HA 0.202 4.542 4.340 -0.000 0.000 0.223 69 L C 2.372 179.183 176.870 -0.097 0.000 1.140 69 L CA 0.359 55.022 54.840 -0.294 0.000 0.842 69 L CB -0.330 41.447 42.059 -0.469 0.000 0.953 69 L HN 0.315 nan 8.230 nan 0.000 0.452 70 L N -1.129 120.088 121.223 -0.010 0.000 2.179 70 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 70 L C 2.496 179.385 176.870 0.032 0.000 1.096 70 L CA 0.935 55.801 54.840 0.043 0.000 0.779 70 L CB -0.730 41.347 42.059 0.030 0.000 0.922 70 L HN 0.165 nan 8.230 nan 0.000 0.443 71 T N -0.372 114.186 114.554 0.008 0.000 2.737 71 T HA -0.129 4.221 4.350 -0.000 0.000 0.265 71 T C 2.069 176.751 174.700 -0.030 0.000 1.038 71 T CA 1.216 63.304 62.100 -0.019 0.000 1.144 71 T CB -0.159 68.702 68.868 -0.011 0.000 0.866 71 T HN 0.021 nan 8.240 nan 0.000 0.434 72 V N 1.627 121.530 119.914 -0.020 0.000 2.287 72 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 72 V C 2.610 178.790 176.094 0.142 0.000 1.053 72 V CA 2.034 64.347 62.300 0.021 0.000 1.027 72 V CB -0.626 31.138 31.823 -0.099 0.000 0.646 72 V HN 0.362 nan 8.190 nan 0.000 0.447 73 R N 0.012 120.641 120.500 0.215 0.000 2.091 73 R HA -0.212 4.128 4.340 -0.000 0.000 0.238 73 R C 2.006 178.375 176.300 0.116 0.000 1.136 73 R CA 2.261 58.523 56.100 0.270 0.000 0.959 73 R CB -0.363 30.109 30.300 0.286 0.000 0.856 73 R HN 0.508 nan 8.270 nan 0.000 0.437 74 D N 0.008 120.445 120.400 0.061 0.000 2.149 74 D HA -0.082 4.558 4.640 -0.000 0.000 0.201 74 D C 1.868 178.168 176.300 0.001 0.000 0.972 74 D CA 1.041 55.051 54.000 0.018 0.000 0.835 74 D CB -0.027 40.773 40.800 -0.000 0.000 0.966 74 D HN 0.315 nan 8.370 nan 0.000 0.476 75 I N 0.196 120.766 120.570 0.001 0.000 2.179 75 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 75 I C 2.337 178.459 176.117 0.008 0.000 1.088 75 I CA 0.629 61.929 61.300 0.001 0.000 1.357 75 I CB -0.140 37.883 38.000 0.037 0.000 1.051 75 I HN -0.103 nan 8.210 nan 0.000 0.409 76 V N 0.443 120.387 119.914 0.051 0.000 2.287 76 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 76 V C 2.418 178.519 176.094 0.010 0.000 1.053 76 V CA 1.916 64.245 62.300 0.049 0.000 1.027 76 V CB -0.753 31.132 31.823 0.102 0.000 0.646 76 V HN 0.479 nan 8.190 nan 0.000 0.447 77 Q N -0.316 119.490 119.800 0.010 0.000 2.084 77 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 77 Q C 2.490 178.471 176.000 -0.031 0.000 0.978 77 Q CA 1.871 57.667 55.803 -0.012 0.000 0.844 77 Q CB -0.272 28.461 28.738 -0.009 0.000 0.898 77 Q HN 0.602 nan 8.270 nan 0.000 0.426 78 S N 0.725 116.400 115.700 -0.041 0.000 2.383 78 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 78 S C 1.893 176.444 174.600 -0.082 0.000 1.030 78 S CA 1.018 59.178 58.200 -0.068 0.000 1.002 78 S CB -0.163 62.983 63.200 -0.090 0.000 0.829 78 S HN 0.293 nan 8.310 nan 0.000 0.467 79 I N 1.293 121.817 120.570 -0.076 0.000 2.286 79 I HA -0.129 4.041 4.170 -0.000 0.000 0.245 79 I C 1.857 177.939 176.117 -0.058 0.000 1.104 79 I CA 1.013 62.267 61.300 -0.077 0.000 1.397 79 I CB -0.265 37.696 38.000 -0.064 0.000 1.072 79 I HN 0.116 nan 8.210 nan 0.000 0.417 80 D N 0.798 121.171 120.400 -0.044 0.000 2.183 80 D HA -0.146 4.493 4.640 -0.000 0.000 0.203 80 D C 2.061 178.337 176.300 -0.041 0.000 0.969 80 D CA 0.887 54.864 54.000 -0.039 0.000 0.842 80 D CB -0.122 40.659 40.800 -0.032 0.000 0.957 80 D HN 0.150 nan 8.370 nan 0.000 0.484 81 K N 0.473 120.847 120.400 -0.043 0.000 2.160 81 K HA -0.121 4.198 4.320 -0.000 0.000 0.206 81 K C 1.839 178.412 176.600 -0.045 0.000 1.047 81 K CA 0.666 56.927 56.287 -0.043 0.000 0.930 81 K CB 0.084 32.557 32.500 -0.046 0.000 0.720 81 K HN -0.032 nan 8.250 nan 0.000 0.450 82 V N 0.651 120.534 119.914 -0.052 0.000 2.427 82 V HA -0.127 3.992 4.120 -0.000 0.000 0.248 82 V C 1.414 177.481 176.094 -0.045 0.000 1.051 82 V CA 1.473 63.742 62.300 -0.052 0.000 1.048 82 V CB -0.687 31.099 31.823 -0.062 0.000 0.666 82 V HN 0.423 nan 8.190 nan 0.000 0.456 83 G N 1.153 109.926 108.800 -0.044 0.000 2.624 83 G HA2 0.262 4.222 3.960 -0.000 0.000 0.292 83 G HA3 0.262 4.222 3.960 -0.000 0.000 0.292 83 G C -0.101 174.778 174.900 -0.034 0.000 0.777 83 G CA 0.083 45.160 45.100 -0.038 0.000 1.883 83 G HN 0.529 nan 8.290 nan 0.000 0.505 91 E N 1.185 121.368 120.200 -0.028 0.000 2.199 91 E HA 0.736 5.086 4.350 -0.000 0.000 0.265 91 E C -0.642 175.940 176.600 -0.031 0.000 0.882 91 E CA -0.806 55.578 56.400 -0.028 0.000 0.759 91 E CB 1.679 31.364 29.700 -0.025 0.000 1.148 91 E HN 0.677 nan 8.360 nan 0.000 0.412 92 R N 3.625 124.106 120.500 -0.032 0.000 2.481 92 R HA 0.004 4.344 4.340 -0.000 0.000 0.291 92 R C -1.769 174.511 176.300 -0.034 0.000 0.934 92 R CA -0.519 55.561 56.100 -0.034 0.000 1.116 92 R CB -0.419 29.861 30.300 -0.034 0.000 0.895 92 R HN 0.408 nan 8.270 nan 0.000 0.410 93 P HA 0.007 nan 4.420 nan 0.000 0.271 93 P C -0.528 176.756 177.300 -0.026 0.000 1.218 93 P CA -0.176 62.904 63.100 -0.035 0.000 0.780 93 P CB 0.634 32.305 31.700 -0.048 0.000 0.901 94 T N 2.707 117.250 114.554 -0.018 0.000 2.930 94 T HA 0.270 4.619 4.350 -0.000 0.000 0.306 94 T C 0.596 175.296 174.700 -0.001 0.000 1.045 94 T CA 0.218 62.310 62.100 -0.013 0.000 1.134 94 T CB -0.124 68.739 68.868 -0.007 0.000 0.961 94 T HN 0.219 nan 8.240 nan 0.000 0.545 95 I N 2.703 123.275 120.570 0.003 0.000 2.389 95 I HA 0.319 4.489 4.170 -0.000 0.000 0.288 95 I C 0.201 176.316 176.117 -0.003 0.000 0.999 95 I CA -0.675 60.636 61.300 0.019 0.000 1.129 95 I CB 1.671 39.692 38.000 0.035 0.000 1.288 95 I HN 0.490 nan 8.210 nan 0.000 0.444 96 Q N 7.176 126.964 119.800 -0.020 0.000 2.340 96 Q HA 0.574 4.914 4.340 -0.000 0.000 0.259 96 Q C -1.326 174.517 176.000 -0.262 0.000 0.964 96 Q CA -0.488 55.220 55.803 -0.158 0.000 0.900 96 Q CB 1.301 29.955 28.738 -0.139 0.000 1.228 96 Q HN 0.620 nan 8.270 nan 0.000 0.449 97 I N 4.305 124.689 120.570 -0.310 0.000 2.406 97 I HA 0.358 4.528 4.170 -0.000 0.000 0.290 97 I C -0.937 174.975 176.117 -0.342 0.000 0.999 97 I CA -0.859 60.325 61.300 -0.194 0.000 1.124 97 I CB 1.122 39.118 38.000 -0.007 0.000 1.289 97 I HN 0.540 nan 8.210 nan 0.000 0.441 98 F N 5.930 125.957 119.950 0.129 0.000 2.427 98 F HA 0.464 4.991 4.527 -0.000 0.000 0.346 98 F C 0.028 175.960 175.800 0.220 0.000 1.120 98 F CA -0.690 57.433 58.000 0.205 0.000 1.033 98 F CB 1.102 40.304 39.000 0.336 0.000 1.126 98 F HN 0.139 nan 8.300 nan 0.000 0.462 99 L N 4.351 125.799 121.223 0.375 0.000 2.260 99 L HA 0.316 4.656 4.340 -0.000 0.000 0.289 99 L C 0.019 177.115 176.870 0.377 0.000 1.057 99 L CA -0.349 54.692 54.840 0.336 0.000 0.811 99 L CB 0.568 42.815 42.059 0.312 0.000 1.184 99 L HN 0.671 nan 8.230 nan 0.000 0.429 100 N N 3.226 122.119 118.700 0.323 0.000 2.399 100 N HA 0.351 5.091 4.740 -0.000 0.000 0.295 100 N C -1.574 174.076 175.510 0.233 0.000 1.048 100 N CA -0.237 52.971 53.050 0.263 0.000 0.886 100 N CB 2.424 41.031 38.487 0.200 0.000 1.185 100 N HN 0.656 nan 8.380 nan 0.000 0.487 101 D N 1.998 122.542 120.400 0.240 0.000 2.692 101 D HA 0.303 4.943 4.640 -0.000 0.000 0.303 101 D C -0.484 175.768 176.300 -0.081 0.000 1.278 101 D CA -0.431 53.571 54.000 0.003 0.000 0.852 101 D CB 1.508 42.191 40.800 -0.196 0.000 1.375 101 D HN 0.391 nan 8.370 nan 0.000 0.453 102 L N 1.643 122.734 121.223 -0.220 0.000 2.467 102 L HA 0.100 4.440 4.340 -0.000 0.000 0.270 102 L C 1.646 178.427 176.870 -0.148 0.000 1.205 102 L CA -0.465 54.214 54.840 -0.269 0.000 0.828 102 L CB 0.150 42.072 42.059 -0.229 0.000 1.101 102 L HN 0.471 nan 8.230 nan 0.000 0.479 103 F N 1.122 121.099 119.950 0.044 0.000 2.106 103 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 103 F C -0.049 175.797 175.800 0.077 0.000 1.082 103 F CA 1.485 59.528 58.000 0.071 0.000 1.244 103 F CB -1.816 37.191 39.000 0.012 0.000 0.997 103 F HN 0.544 nan 8.300 nan 0.000 0.486 104 P HA 0.006 nan 4.420 nan 0.000 0.255 104 P C -0.198 177.082 177.300 -0.033 0.000 1.248 104 P CA 0.153 63.292 63.100 0.065 0.000 0.807 104 P CB -0.306 31.405 31.700 0.018 0.000 1.150 105 N N 1.551 120.179 118.700 -0.119 0.000 2.374 105 N HA -0.071 4.669 4.740 -0.000 0.000 0.241 105 N C -0.023 175.264 175.510 -0.371 0.000 1.262 105 N CA 0.361 53.185 53.050 -0.376 0.000 0.880 105 N CB 0.019 38.060 38.487 -0.742 0.000 1.105 105 N HN -0.214 nan 8.380 nan 0.000 0.438 106 D N 2.587 122.754 120.400 -0.387 0.000 2.517 106 D HA 0.098 4.738 4.640 -0.000 0.000 0.220 106 D C 0.246 176.324 176.300 -0.370 0.000 1.158 106 D CA -0.094 53.750 54.000 -0.261 0.000 0.992 106 D CB -0.669 40.033 40.800 -0.163 0.000 1.058 106 D HN 0.436 nan 8.370 nan 0.000 0.516 107 F N 1.328 121.114 119.950 -0.274 0.000 2.206 107 F HA -0.086 4.441 4.527 -0.000 0.000 0.298 107 F C 2.110 177.541 175.800 -0.615 0.000 1.090 107 F CA 0.323 57.997 58.000 -0.544 0.000 1.323 107 F CB -0.334 38.267 39.000 -0.664 0.000 1.028 107 F HN 0.234 nan 8.300 nan 0.000 0.492 108 N N 0.376 119.001 118.700 -0.125 0.000 2.060 108 N HA -0.231 4.509 4.740 -0.000 0.000 0.195 108 N C 2.110 177.618 175.510 -0.004 0.000 1.028 108 N CA 2.045 55.088 53.050 -0.011 0.000 0.861 108 N CB -0.906 37.605 38.487 0.040 0.000 1.029 108 N HN 0.344 nan 8.380 nan 0.000 0.428 109 S N -0.410 115.259 115.700 -0.051 0.000 2.406 109 S HA -0.013 4.457 4.470 -0.000 0.000 0.228 109 S C 2.139 176.724 174.600 -0.025 0.000 1.020 109 S CA 0.860 59.044 58.200 -0.027 0.000 0.965 109 S CB -0.611 62.564 63.200 -0.043 0.000 0.798 109 S HN 0.067 nan 8.310 nan 0.000 0.488 110 V N 1.228 121.091 119.914 -0.084 0.000 2.307 110 V HA -0.081 4.039 4.120 -0.000 0.000 0.245 110 V C 2.374 178.528 176.094 0.101 0.000 1.045 110 V CA 1.661 63.931 62.300 -0.051 0.000 1.024 110 V CB -1.067 30.686 31.823 -0.116 0.000 0.651 110 V HN 0.388 nan 8.190 nan 0.000 0.449 111 F N 0.900 120.866 119.950 0.027 0.000 2.126 111 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 111 F C 2.329 178.131 175.800 0.004 0.000 1.096 111 F CA 1.323 59.334 58.000 0.018 0.000 1.255 111 F CB -1.118 37.916 39.000 0.056 0.000 0.997 111 F HN 0.137 nan 8.300 nan 0.000 0.479 112 K N 0.070 120.588 120.400 0.197 0.000 2.211 112 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 112 K C 1.901 178.547 176.600 0.077 0.000 1.047 112 K CA 0.866 57.221 56.287 0.114 0.000 0.935 112 K CB -0.320 32.230 32.500 0.084 0.000 0.728 112 K HN 0.260 nan 8.250 nan 0.000 0.452 113 L N 0.529 121.789 121.223 0.062 0.000 2.554 113 L HA -0.023 4.317 4.340 -0.000 0.000 0.226 113 L C 1.769 178.656 176.870 0.028 0.000 1.137 113 L CA 0.160 55.024 54.840 0.041 0.000 0.863 113 L CB -0.123 41.945 42.059 0.016 0.000 0.985 113 L HN 0.175 nan 8.230 nan 0.000 0.451 114 L N 0.112 121.330 121.223 -0.010 0.000 2.072 114 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 114 L C -0.125 176.653 176.870 -0.154 0.000 1.079 114 L CA 1.224 55.959 54.840 -0.175 0.000 0.752 114 L CB -1.459 40.442 42.059 -0.263 0.000 0.906 114 L HN 0.211 nan 8.230 nan 0.000 0.436 115 P HA -0.208 nan 4.420 nan 0.000 0.216 115 P C 1.818 179.185 177.300 0.112 0.000 1.157 115 P CA 2.121 65.289 63.100 0.114 0.000 0.880 115 P CB -0.072 31.686 31.700 0.096 0.000 0.791 116 S N -1.716 114.037 115.700 0.087 0.000 2.387 116 S HA -0.160 4.310 4.470 -0.000 0.000 0.226 116 S C 1.929 176.582 174.600 0.087 0.000 1.026 116 S CA 0.625 58.873 58.200 0.080 0.000 0.972 116 S CB -1.777 61.464 63.200 0.069 0.000 0.814 116 S HN 0.042 nan 8.310 nan 0.000 0.477 117 F N 1.981 121.903 119.950 -0.047 0.000 2.095 117 F HA -0.082 4.444 4.527 -0.000 0.000 0.298 117 F C 2.093 177.904 175.800 0.019 0.000 1.104 117 F CA 1.294 59.257 58.000 -0.061 0.000 1.232 117 F CB -0.610 38.296 39.000 -0.155 0.000 0.987 117 F HN 0.097 nan 8.300 nan 0.000 0.475 118 Y N 0.688 120.995 120.300 0.013 0.000 2.274 118 Y HA -0.127 4.423 4.550 -0.000 0.000 0.290 118 Y C 2.633 178.455 175.900 -0.131 0.000 1.145 118 Y CA 1.287 59.336 58.100 -0.085 0.000 1.203 118 Y CB -1.023 37.461 38.460 0.041 0.000 0.984 118 Y HN 0.060 nan 8.280 nan 0.000 0.533 119 R N -0.035 120.514 120.500 0.082 0.000 2.066 119 R HA -0.163 4.177 4.340 -0.000 0.000 0.232 119 R C 2.190 178.460 176.300 -0.051 0.000 1.131 119 R CA 1.481 57.592 56.100 0.017 0.000 0.955 119 R CB -0.230 30.088 30.300 0.029 0.000 0.851 119 R HN 0.141 nan 8.270 nan 0.000 0.432 120 K N 0.445 120.785 120.400 -0.100 0.000 2.044 120 K HA -0.179 4.140 4.320 -0.000 0.000 0.210 120 K C 1.912 178.399 176.600 -0.189 0.000 1.049 120 K CA 1.299 57.499 56.287 -0.145 0.000 0.927 120 K CB -0.314 32.079 32.500 -0.178 0.000 0.713 120 K HN -0.031 nan 8.250 nan 0.000 0.443 121 L N 1.213 122.261 121.223 -0.292 0.000 2.042 121 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 121 L C 2.205 179.003 176.870 -0.120 0.000 1.076 121 L CA 1.771 56.470 54.840 -0.235 0.000 0.749 121 L CB -0.586 41.322 42.059 -0.253 0.000 0.893 121 L HN 0.288 nan 8.230 nan 0.000 0.432 122 E N -0.826 119.322 120.200 -0.087 0.000 2.077 122 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 122 E C 2.219 178.787 176.600 -0.053 0.000 0.989 122 E CA 1.316 57.681 56.400 -0.059 0.000 0.800 122 E CB 0.090 29.765 29.700 -0.043 0.000 0.746 122 E HN 0.366 nan 8.360 nan 0.000 0.452 123 K N 0.461 120.829 120.400 -0.055 0.000 1.980 123 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 123 K C 1.817 178.388 176.600 -0.047 0.000 1.043 123 K CA 1.728 57.988 56.287 -0.044 0.000 0.938 123 K CB 0.099 32.576 32.500 -0.039 0.000 0.724 123 K HN 0.003 nan 8.250 nan 0.000 0.438 124 E N -0.752 119.413 120.200 -0.060 0.000 2.385 124 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 124 E C 0.751 177.319 176.600 -0.053 0.000 1.013 124 E CA 0.543 56.911 56.400 -0.053 0.000 0.866 124 E CB 0.331 29.997 29.700 -0.056 0.000 0.832 124 E HN 0.299 nan 8.360 nan 0.000 0.500 125 N N -1.437 117.226 118.700 -0.063 0.000 2.193 125 N HA 0.108 4.848 4.740 -0.000 0.000 0.210 125 N C 0.578 176.059 175.510 -0.049 0.000 1.215 125 N CA 0.595 53.611 53.050 -0.057 0.000 0.901 125 N CB 1.778 40.222 38.487 -0.072 0.000 1.060 125 N HN 0.134 nan 8.380 nan 0.000 0.508 126 G N 1.091 109.862 108.800 -0.048 0.000 2.162 126 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 126 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 126 G C 0.177 175.051 174.900 -0.044 0.000 0.976 126 G CA 0.178 45.253 45.100 -0.042 0.000 0.655 126 G HN 0.358 nan 8.290 nan 0.000 0.533 127 R N 1.010 121.479 120.500 -0.051 0.000 2.207 127 R HA 0.494 4.834 4.340 -0.000 0.000 0.334 127 R C 1.036 177.301 176.300 -0.059 0.000 1.013 127 R CA 0.081 56.150 56.100 -0.051 0.000 0.858 127 R CB 0.539 30.811 30.300 -0.047 0.000 1.094 127 R HN 0.334 nan 8.270 nan 0.000 0.457 128 K N 4.536 124.901 120.400 -0.059 0.000 2.355 128 K HA 0.116 4.435 4.320 -0.000 0.000 0.270 128 K C 0.187 176.727 176.600 -0.099 0.000 1.003 128 K CA -0.233 56.014 56.287 -0.067 0.000 0.957 128 K CB 0.240 32.706 32.500 -0.057 0.000 0.939 128 K HN 0.546 nan 8.250 nan 0.000 0.482 129 I N 2.295 122.799 120.570 -0.110 0.000 2.618 129 I HA 0.320 4.490 4.170 -0.000 0.000 0.284 129 I C 1.681 177.678 176.117 -0.200 0.000 1.146 129 I CA 1.481 62.671 61.300 -0.184 0.000 1.425 129 I CB 0.259 38.176 38.000 -0.139 0.000 1.383 129 I HN 1.115 nan 8.210 nan 0.000 0.562 130 G N 3.750 112.372 108.800 -0.296 0.000 2.195 130 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.224 130 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.224 130 G C 0.853 175.659 174.900 -0.157 0.000 0.990 130 G CA 0.358 45.329 45.100 -0.215 0.000 0.639 130 G HN 0.698 nan 8.290 nan 0.000 0.514 131 S N -1.851 113.763 115.700 -0.144 0.000 2.524 131 S HA 0.412 4.882 4.470 -0.000 0.000 0.216 131 S C 0.872 175.433 174.600 -0.066 0.000 0.987 131 S CA 0.659 58.807 58.200 -0.086 0.000 0.909 131 S CB 0.512 63.673 63.200 -0.065 0.000 0.781 131 S HN 1.273 nan 8.310 nan 0.000 0.521 132 C N 2.569 121.814 119.300 -0.092 0.000 2.321 132 C HA 0.686 5.146 4.460 -0.000 0.000 0.323 132 C C -0.719 174.271 174.990 0.000 0.000 1.191 132 C CA -1.123 57.902 59.018 0.011 0.000 1.455 132 C CB -0.742 27.081 27.740 0.139 0.000 2.083 132 C HN 0.616 nan 8.230 nan 0.000 0.442 133 L N 7.676 128.903 121.223 0.007 0.000 2.277 133 L HA 0.556 4.896 4.340 -0.000 0.000 0.284 133 L C -0.233 176.645 176.870 0.013 0.000 1.028 133 L CA -0.133 54.706 54.840 -0.001 0.000 0.835 133 L CB 0.804 42.826 42.059 -0.062 0.000 1.215 133 L HN 0.523 nan 8.230 nan 0.000 0.425 134 I N 2.708 123.365 120.570 0.145 0.000 2.330 134 I HA 0.598 4.768 4.170 -0.000 0.000 0.289 134 I C 0.669 176.807 176.117 0.034 0.000 1.001 134 I CA -0.125 61.226 61.300 0.085 0.000 1.193 134 I CB 1.589 39.672 38.000 0.138 0.000 1.345 134 I HN 0.648 nan 8.210 nan 0.000 0.461 135 G N 4.074 112.877 108.800 0.005 0.000 3.042 135 G HA2 0.859 4.819 3.960 -0.000 0.000 0.278 135 G HA3 0.859 4.819 3.960 -0.000 0.000 0.278 135 G C -1.646 173.437 174.900 0.307 0.000 1.371 135 G CA -0.693 44.468 45.100 0.102 0.000 1.009 135 G HN 0.691 nan 8.290 nan 0.000 0.523 136 A N -0.682 122.350 122.820 0.353 0.000 2.365 136 A HA 0.744 5.064 4.320 -0.000 0.000 0.318 136 A C -0.855 176.819 177.584 0.150 0.000 1.091 136 A CA -0.690 51.485 52.037 0.230 0.000 0.763 136 A CB 1.893 20.837 19.000 -0.094 0.000 1.248 136 A HN 0.820 nan 8.150 nan 0.000 0.442 137 M N 4.248 123.907 119.600 0.099 0.000 1.980 137 M HA 0.401 4.881 4.480 -0.000 0.000 0.282 137 M C -2.735 173.463 176.300 -0.170 0.000 0.878 137 M CA -2.362 52.905 55.300 -0.054 0.000 0.900 137 M CB 1.546 34.086 32.600 -0.101 0.000 1.577 137 M HN 0.423 nan 8.290 nan 0.000 0.396 138 P HA 0.736 nan 4.420 nan 0.000 0.276 138 P C -0.049 176.871 177.300 -0.632 0.000 1.244 138 P CA 0.261 63.126 63.100 -0.393 0.000 0.801 138 P CB 1.239 32.688 31.700 -0.419 0.000 1.006 139 G N -0.471 107.760 108.800 -0.948 0.000 2.347 139 G HA2 0.077 4.037 3.960 -0.000 0.000 0.477 139 G HA3 0.077 4.037 3.960 -0.000 0.000 0.477 139 G C -1.014 173.631 174.900 -0.426 0.000 1.349 139 G CA -0.541 44.028 45.100 -0.885 0.000 1.000 139 G HN 0.567 nan 8.290 nan 0.000 0.605 140 S N -0.682 114.877 115.700 -0.235 0.000 2.548 140 S HA 0.491 4.961 4.470 -0.000 0.000 0.277 140 S C 1.417 175.944 174.600 -0.123 0.000 1.315 140 S CA 0.288 58.355 58.200 -0.221 0.000 1.050 140 S CB 0.004 63.182 63.200 -0.036 0.000 0.918 140 S HN 1.555 nan 8.310 nan 0.000 0.497 141 F N 3.781 123.701 119.950 -0.050 0.000 2.816 141 F HA 0.298 4.825 4.527 -0.000 0.000 0.302 141 F C 0.255 176.104 175.800 0.081 0.000 1.178 141 F CA -0.529 57.508 58.000 0.062 0.000 1.421 141 F CB -1.189 37.895 39.000 0.140 0.000 1.114 141 F HN 0.545 nan 8.300 nan 0.000 0.573 142 Y N 0.963 121.541 120.300 0.462 0.000 2.468 142 Y HA 0.306 4.856 4.550 -0.000 0.000 0.268 142 Y C 0.926 176.881 175.900 0.091 0.000 1.177 142 Y CA -0.530 57.753 58.100 0.306 0.000 1.265 142 Y CB -0.545 38.060 38.460 0.241 0.000 1.103 142 Y HN 0.188 nan 8.280 nan 0.000 0.522 143 S N -0.710 115.077 115.700 0.144 0.000 2.704 143 S HA 0.540 5.010 4.470 -0.000 0.000 0.296 143 S C -0.578 173.992 174.600 -0.050 0.000 1.138 143 S CA -1.302 56.918 58.200 0.033 0.000 0.875 143 S CB 1.976 65.206 63.200 0.049 0.000 1.151 143 S HN 0.232 nan 8.310 nan 0.000 0.500 144 R N 0.068 120.520 120.500 -0.080 0.000 2.489 144 R HA 0.327 4.667 4.340 -0.000 0.000 0.287 144 R C -0.152 176.054 176.300 -0.158 0.000 1.053 144 R CA -0.016 56.014 56.100 -0.116 0.000 1.036 144 R CB -0.122 30.121 30.300 -0.095 0.000 0.966 144 R HN 0.799 nan 8.270 nan 0.000 0.432 145 L N 4.211 125.276 121.223 -0.264 0.000 2.749 145 L HA 0.357 4.697 4.340 -0.000 0.000 0.242 145 L C -0.553 175.711 176.870 -1.009 0.000 1.103 145 L CA -0.157 54.280 54.840 -0.672 0.000 0.906 145 L CB 0.328 41.824 42.059 -0.939 0.000 1.228 145 L HN 0.486 nan 8.230 nan 0.000 0.517 146 F N -1.057 118.825 119.950 -0.114 0.000 2.613 146 F HA 0.548 5.075 4.527 -0.000 0.000 0.314 146 F C -2.460 173.252 175.800 -0.146 0.000 1.075 146 F CA -2.889 55.000 58.000 -0.185 0.000 0.945 146 F CB 0.449 39.311 39.000 -0.230 0.000 1.310 146 F HN -0.380 nan 8.300 nan 0.000 0.467 147 P HA 0.226 nan 4.420 nan 0.000 0.268 147 P C -0.340 176.920 177.300 -0.067 0.000 1.208 147 P CA -0.035 63.048 63.100 -0.029 0.000 0.777 147 P CB 0.173 31.852 31.700 -0.035 0.000 0.875 148 E N 1.855 122.006 120.200 -0.081 0.000 2.414 148 E HA -0.023 4.327 4.350 -0.000 0.000 0.263 148 E C 0.354 176.836 176.600 -0.198 0.000 1.000 148 E CA -0.241 56.092 56.400 -0.112 0.000 0.914 148 E CB -0.902 28.749 29.700 -0.080 0.000 0.948 148 E HN 0.587 nan 8.360 nan 0.000 0.444 149 E N 0.553 120.584 120.200 -0.281 0.000 2.197 149 E HA -0.221 4.129 4.350 -0.000 0.000 0.184 149 E C 0.375 176.360 176.600 -1.026 0.000 1.439 149 E CA 0.704 56.774 56.400 -0.550 0.000 0.688 149 E CB -1.723 27.817 29.700 -0.267 0.000 1.090 149 E HN 0.777 nan 8.360 nan 0.000 0.341 150 S N -1.494 113.660 115.700 -0.910 0.000 2.649 150 S HA 0.233 4.703 4.470 -0.000 0.000 0.246 150 S C 0.600 174.784 174.600 -0.694 0.000 1.057 150 S CA -0.565 57.172 58.200 -0.772 0.000 1.051 150 S CB 0.616 63.641 63.200 -0.291 0.000 1.018 150 S HN 0.114 nan 8.310 nan 0.000 0.569 151 M N 1.595 120.802 119.600 -0.656 0.000 2.578 151 M HA 0.471 4.951 4.480 -0.000 0.000 0.321 151 M C 0.095 176.290 176.300 -0.175 0.000 1.182 151 M CA -0.211 54.873 55.300 -0.359 0.000 0.965 151 M CB 1.073 33.468 32.600 -0.341 0.000 1.694 151 M HN 0.154 nan 8.290 nan 0.000 0.461 152 H N 0.167 119.383 119.070 0.244 0.000 2.516 152 H HA 0.280 4.836 4.556 -0.000 0.000 0.284 152 H C -0.837 174.693 175.328 0.337 0.000 0.999 152 H CA 0.578 56.822 56.048 0.327 0.000 1.303 152 H CB 0.735 30.665 29.762 0.280 0.000 1.452 152 H HN 0.439 nan 8.280 nan 0.000 0.530 153 F N 1.061 121.125 119.950 0.190 0.000 2.605 153 F HA 0.430 4.957 4.527 -0.000 0.000 0.320 153 F C -2.193 173.661 175.800 0.091 0.000 1.159 153 F CA -1.159 56.930 58.000 0.148 0.000 0.999 153 F CB 1.170 40.261 39.000 0.151 0.000 1.258 153 F HN -0.226 nan 8.300 nan 0.000 0.464 154 L N 6.109 126.982 121.223 -0.583 0.000 2.362 154 L HA 0.549 4.888 4.340 -0.000 0.000 0.271 154 L C -1.088 175.348 176.870 -0.723 0.000 1.002 154 L CA -0.870 53.656 54.840 -0.523 0.000 0.818 154 L CB 2.166 44.041 42.059 -0.306 0.000 1.298 154 L HN 0.642 nan 8.230 nan 0.000 0.420 155 H N 1.703 120.456 119.070 -0.528 0.000 2.679 155 H HA 0.586 5.142 4.556 -0.000 0.000 0.360 155 H C -1.880 173.386 175.328 -0.103 0.000 1.105 155 H CA -0.265 55.586 56.048 -0.329 0.000 1.196 155 H CB 2.391 32.046 29.762 -0.178 0.000 1.636 155 H HN 0.561 nan 8.280 nan 0.000 0.531 156 S N 3.833 119.199 115.700 -0.556 0.000 2.619 156 S HA 0.448 4.918 4.470 -0.000 0.000 0.280 156 S C -1.531 172.851 174.600 -0.362 0.000 1.150 156 S CA -0.525 57.487 58.200 -0.314 0.000 0.978 156 S CB 0.482 63.559 63.200 -0.204 0.000 1.041 156 S HN 0.708 nan 8.310 nan 0.000 0.485 157 C N 5.593 124.816 119.300 -0.129 0.000 2.481 157 C HA 0.710 5.170 4.460 -0.000 0.000 0.324 157 C C -0.709 174.438 174.990 0.261 0.000 1.170 157 C CA -0.093 58.962 59.018 0.062 0.000 1.361 157 C CB -0.641 27.180 27.740 0.133 0.000 1.977 157 C HN 1.122 nan 8.230 nan 0.000 0.459 158 Y N 2.773 123.087 120.300 0.023 0.000 4.032 158 Y HA -0.230 4.319 4.550 -0.000 0.000 0.230 158 Y C 1.288 177.270 175.900 0.137 0.000 1.202 158 Y CA 1.052 59.189 58.100 0.062 0.000 1.878 158 Y CB -1.858 36.684 38.460 0.137 0.000 1.586 158 Y HN 0.865 nan 8.280 nan 0.000 0.673 159 C N -1.570 117.843 119.300 0.187 0.000 2.735 159 C HA 0.196 4.656 4.460 -0.000 0.000 0.444 159 C C 2.356 177.557 174.990 0.350 0.000 1.331 159 C CA 0.355 59.590 59.018 0.362 0.000 2.225 159 C CB -0.543 27.393 27.740 0.326 0.000 2.917 159 C HN 0.558 nan 8.230 nan 0.000 0.567 160 L N 1.838 123.064 121.223 0.005 0.000 2.353 160 L HA -0.188 4.152 4.340 -0.000 0.000 0.220 160 L C 2.374 179.324 176.870 0.134 0.000 1.133 160 L CA 1.158 55.985 54.840 -0.021 0.000 0.798 160 L CB -0.495 41.386 42.059 -0.298 0.000 0.922 160 L HN 0.460 nan 8.230 nan 0.000 0.445 161 Q N -0.921 118.861 119.800 -0.029 0.000 2.248 161 Q HA -0.180 4.160 4.340 -0.000 0.000 0.208 161 Q C -0.002 176.011 176.000 0.022 0.000 0.984 161 Q CA 1.134 56.862 55.803 -0.125 0.000 0.875 161 Q CB -0.650 27.817 28.738 -0.451 0.000 0.910 161 Q HN 0.430 nan 8.270 nan 0.000 0.433 162 W N 1.196 122.643 121.300 0.246 0.000 2.332 162 W HA 0.427 5.087 4.660 -0.000 0.000 0.306 162 W C -0.244 176.502 176.519 0.379 0.000 1.149 162 W CA -0.884 56.620 57.345 0.265 0.000 1.271 162 W CB 0.563 30.148 29.460 0.207 0.000 1.243 162 W HN -0.004 nan 8.180 nan 0.000 0.459 163 L N 2.595 124.140 121.223 0.536 0.000 2.468 163 L HA 0.121 4.461 4.340 -0.000 0.000 0.254 163 L C 1.785 178.810 176.870 0.258 0.000 1.171 163 L CA -0.185 54.859 54.840 0.339 0.000 0.809 163 L CB 0.945 43.140 42.059 0.226 0.000 1.155 163 L HN 0.587 nan 8.230 nan 0.000 0.473 164 S N -0.141 115.514 115.700 -0.075 0.000 2.419 164 S HA -0.116 4.354 4.470 -0.000 0.000 0.233 164 S C 0.358 174.975 174.600 0.027 0.000 1.016 164 S CA 0.576 58.749 58.200 -0.045 0.000 0.974 164 S CB -0.238 62.813 63.200 -0.248 0.000 0.786 164 S HN 0.734 nan 8.310 nan 0.000 0.492 165 Q N -1.025 118.784 119.800 0.014 0.000 2.630 165 Q HA 0.632 4.972 4.340 -0.000 0.000 0.295 165 Q C -1.485 174.513 176.000 -0.003 0.000 0.944 165 Q CA -1.216 54.594 55.803 0.012 0.000 0.766 165 Q CB 1.460 30.181 28.738 -0.027 0.000 1.471 165 Q HN -0.046 nan 8.270 nan 0.000 0.416 166 V N 1.787 121.688 119.914 -0.021 0.000 2.617 166 V HA 0.108 4.228 4.120 -0.000 0.000 0.304 166 V C -2.026 173.956 176.094 -0.186 0.000 1.040 166 V CA -0.620 61.622 62.300 -0.097 0.000 1.149 166 V CB -0.135 31.634 31.823 -0.090 0.000 0.914 166 V HN 0.660 nan 8.190 nan 0.000 0.487 167 P HA -0.036 nan 4.420 nan 0.000 0.261 167 P C 0.930 178.100 177.300 -0.217 0.000 1.173 167 P CA 0.581 63.469 63.100 -0.354 0.000 0.760 167 P CB 0.447 31.763 31.700 -0.640 0.000 0.783 168 S N 2.507 118.116 115.700 -0.151 0.000 2.465 168 S HA -0.121 4.348 4.470 -0.000 0.000 0.241 168 S C 2.095 176.640 174.600 -0.092 0.000 1.000 168 S CA 1.330 59.470 58.200 -0.101 0.000 0.964 168 S CB -1.252 61.901 63.200 -0.078 0.000 0.763 168 S HN 0.525 nan 8.310 nan 0.000 0.512 169 G N 1.347 110.080 108.800 -0.112 0.000 2.421 169 G HA2 0.087 4.047 3.960 -0.000 0.000 0.217 169 G HA3 0.087 4.047 3.960 -0.000 0.000 0.217 169 G C 1.277 176.130 174.900 -0.078 0.000 1.143 169 G CA 0.614 45.663 45.100 -0.085 0.000 0.784 169 G HN 0.571 nan 8.290 nan 0.000 0.541 170 L N 0.015 121.173 121.223 -0.108 0.000 2.607 170 L HA 0.289 4.629 4.340 -0.000 0.000 0.228 170 L C 1.729 178.562 176.870 -0.062 0.000 1.123 170 L CA -0.292 54.499 54.840 -0.082 0.000 0.890 170 L CB 0.683 42.675 42.059 -0.111 0.000 1.103 170 L HN 0.094 nan 8.230 nan 0.000 0.468 171 V N -1.921 117.955 119.914 -0.064 0.000 3.278 171 V HA -0.078 4.041 4.120 -0.000 0.000 0.215 171 V C 2.150 178.224 176.094 -0.033 0.000 1.287 171 V CA 1.417 63.689 62.300 -0.046 0.000 1.302 171 V CB 1.098 32.888 31.823 -0.054 0.000 1.228 171 V HN 0.371 nan 8.190 nan 0.000 0.523 172 T N -0.543 113.989 114.554 -0.038 0.000 2.851 172 T HA -0.016 4.334 4.350 -0.000 0.000 0.262 172 T C 0.800 175.485 174.700 -0.025 0.000 1.043 172 T CA 1.015 63.098 62.100 -0.029 0.000 1.140 172 T CB -0.027 68.823 68.868 -0.030 0.000 0.872 172 T HN 0.416 nan 8.240 nan 0.000 0.446 173 E N -0.187 119.995 120.200 -0.030 0.000 2.409 173 E HA 0.481 4.831 4.350 -0.000 0.000 0.257 173 E C -0.832 175.757 176.600 -0.018 0.000 1.150 173 E CA -0.314 56.072 56.400 -0.024 0.000 0.942 173 E CB 0.588 30.271 29.700 -0.028 0.000 0.979 173 E HN 0.265 nan 8.360 nan 0.000 0.447 177 G N 0.896 109.716 108.800 0.035 0.000 3.250 177 G HA2 0.131 4.091 3.960 -0.000 0.000 0.216 177 G HA3 0.131 4.091 3.960 -0.000 0.000 0.216 177 G C 0.505 175.432 174.900 0.045 0.000 1.091 177 G CA 0.924 46.054 45.100 0.050 0.000 1.654 177 G HN 0.687 nan 8.290 nan 0.000 0.551 178 T N -0.118 114.460 114.554 0.039 0.000 3.054 178 T HA -0.016 4.334 4.350 -0.000 0.000 0.259 178 T C 1.394 176.120 174.700 0.044 0.000 1.092 178 T CA 0.106 62.227 62.100 0.035 0.000 1.121 178 T CB 0.006 68.890 68.868 0.025 0.000 0.912 178 T HN 0.370 nan 8.240 nan 0.000 0.489 179 N N 2.839 121.575 118.700 0.060 0.000 3.034 179 N HA 0.061 4.801 4.740 -0.000 0.000 0.265 179 N C -0.665 174.884 175.510 0.065 0.000 1.166 179 N CA -0.106 52.983 53.050 0.066 0.000 1.081 179 N CB -0.022 38.527 38.487 0.103 0.000 1.378 179 N HN -0.026 nan 8.380 nan 0.000 0.520 180 K N 0.808 121.238 120.400 0.050 0.000 2.368 180 K HA 0.234 4.554 4.320 -0.000 0.000 0.282 180 K C 1.127 177.758 176.600 0.051 0.000 1.035 180 K CA 0.231 56.550 56.287 0.054 0.000 0.973 180 K CB 0.354 32.877 32.500 0.039 0.000 0.957 180 K HN 0.610 nan 8.250 nan 0.000 0.474 181 G N 1.864 110.705 108.800 0.069 0.000 2.166 181 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 181 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 181 G C 0.006 174.942 174.900 0.060 0.000 0.986 181 G CA 0.815 45.950 45.100 0.059 0.000 0.683 181 G HN 0.527 nan 8.290 nan 0.000 0.527 182 S N -1.256 114.494 115.700 0.082 0.000 2.715 182 S HA 0.764 5.233 4.470 -0.000 0.000 0.307 182 S C 1.040 175.729 174.600 0.147 0.000 1.119 182 S CA -0.291 57.962 58.200 0.090 0.000 0.937 182 S CB 1.828 65.055 63.200 0.044 0.000 1.150 182 S HN 0.923 nan 8.310 nan 0.000 0.521 183 I N -2.188 118.480 120.570 0.162 0.000 4.557 183 I HA 0.439 4.609 4.170 -0.000 0.000 0.333 183 I C -0.381 175.808 176.117 0.119 0.000 1.332 183 I CA -0.318 61.070 61.300 0.147 0.000 1.240 183 I CB 0.482 38.624 38.000 0.237 0.000 1.312 183 I HN 0.640 nan 8.210 nan 0.000 0.457 184 Y N 0.359 120.562 120.300 -0.161 0.000 2.967 184 Y HA 0.635 5.185 4.550 -0.000 0.000 0.311 184 Y C -0.928 174.680 175.900 -0.487 0.000 1.555 184 Y CA -2.325 55.537 58.100 -0.397 0.000 1.084 184 Y CB 0.549 38.783 38.460 -0.377 0.000 1.508 184 Y HN -0.165 nan 8.280 nan 0.000 0.457 185 S N 2.062 117.025 115.700 -1.228 0.000 2.642 185 S HA 0.546 5.015 4.470 -0.000 0.000 0.309 185 S C -0.653 173.291 174.600 -1.094 0.000 1.125 185 S CA -0.275 57.381 58.200 -0.908 0.000 1.055 185 S CB -1.223 61.589 63.200 -0.646 0.000 1.157 185 S HN 0.712 nan 8.310 nan 0.000 0.513 186 S N 4.666 119.883 115.700 -0.805 0.000 2.633 186 S HA 0.255 4.725 4.470 -0.000 0.000 0.257 186 S C 1.334 175.741 174.600 -0.322 0.000 1.265 186 S CA -0.894 56.984 58.200 -0.538 0.000 0.980 186 S CB 0.336 63.375 63.200 -0.269 0.000 1.017 186 S HN 0.721 nan 8.310 nan 0.000 0.577 187 K N 0.717 120.988 120.400 -0.215 0.000 2.296 187 K HA 0.095 4.415 4.320 -0.000 0.000 0.200 187 K C 1.664 178.198 176.600 -0.110 0.000 1.048 187 K CA 0.964 57.167 56.287 -0.141 0.000 0.966 187 K CB -0.836 31.599 32.500 -0.109 0.000 0.754 187 K HN 0.600 nan 8.250 nan 0.000 0.466 188 A N 1.489 124.240 122.820 -0.113 0.000 2.239 188 A HA 0.042 4.362 4.320 -0.000 0.000 0.209 188 A C 0.763 178.300 177.584 -0.079 0.000 1.171 188 A CA 0.133 52.120 52.037 -0.084 0.000 0.768 188 A CB -0.178 18.777 19.000 -0.076 0.000 0.790 188 A HN 0.145 nan 8.150 nan 0.000 0.478 189 S N 0.499 116.136 115.700 -0.105 0.000 2.584 189 S HA 0.345 4.815 4.470 -0.000 0.000 0.273 189 S C 0.498 175.069 174.600 -0.048 0.000 1.311 189 S CA -0.653 57.497 58.200 -0.085 0.000 1.034 189 S CB 0.595 63.716 63.200 -0.132 0.000 0.939 189 S HN 0.548 nan 8.310 nan 0.000 0.513 190 R N 1.717 122.202 120.500 -0.024 0.000 2.756 190 R HA 0.071 4.411 4.340 -0.000 0.000 0.264 190 R C 1.490 177.786 176.300 -0.005 0.000 1.026 190 R CA -0.389 55.705 56.100 -0.011 0.000 1.121 190 R CB 0.130 30.431 30.300 0.001 0.000 0.999 190 R HN 0.578 nan 8.270 nan 0.000 0.449 191 L N 3.138 124.359 121.223 -0.004 0.000 2.013 191 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 191 L C -0.707 176.169 176.870 0.009 0.000 1.073 191 L CA 2.206 57.046 54.840 -0.000 0.000 0.753 191 L CB -1.292 40.766 42.059 -0.002 0.000 0.890 191 L HN 0.494 nan 8.230 nan 0.000 0.432 192 P HA -0.088 nan 4.420 nan 0.000 0.220 192 P C 1.967 179.285 177.300 0.031 0.000 1.148 192 P CA 0.792 63.900 63.100 0.014 0.000 0.803 192 P CB 0.090 31.796 31.700 0.009 0.000 0.782 193 V N -0.060 119.883 119.914 0.049 0.000 2.307 193 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 193 V C 2.520 178.712 176.094 0.163 0.000 1.045 193 V CA 1.753 64.122 62.300 0.115 0.000 1.024 193 V CB -1.251 30.630 31.823 0.098 0.000 0.651 193 V HN 0.165 nan 8.190 nan 0.000 0.449 194 Q N 0.150 119.995 119.800 0.076 0.000 2.084 194 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 194 Q C 2.359 178.398 176.000 0.065 0.000 0.978 194 Q CA 1.802 57.647 55.803 0.070 0.000 0.844 194 Q CB -0.286 28.463 28.738 0.019 0.000 0.898 194 Q HN 0.631 nan 8.270 nan 0.000 0.426 195 K N 0.854 121.275 120.400 0.034 0.000 2.032 195 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 195 K C 2.076 178.669 176.600 -0.011 0.000 1.048 195 K CA 1.319 57.611 56.287 0.007 0.000 0.927 195 K CB -0.178 32.323 32.500 0.002 0.000 0.712 195 K HN 0.153 nan 8.250 nan 0.000 0.441 196 A N 0.243 123.061 122.820 -0.003 0.000 1.877 196 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 196 A C 1.987 179.495 177.584 -0.127 0.000 1.186 196 A CA 1.331 53.327 52.037 -0.068 0.000 0.620 196 A CB -0.914 18.030 19.000 -0.092 0.000 0.822 196 A HN 0.463 nan 8.150 nan 0.000 0.443 197 Y N -0.899 119.336 120.300 -0.107 0.000 2.145 197 Y HA -0.157 4.393 4.550 -0.000 0.000 0.286 197 Y C 2.279 177.902 175.900 -0.461 0.000 1.145 197 Y CA 1.665 59.657 58.100 -0.179 0.000 1.148 197 Y CB -0.399 38.030 38.460 -0.051 0.000 0.981 197 Y HN 0.335 nan 8.280 nan 0.000 0.507 198 L N 0.247 121.282 121.223 -0.313 0.000 2.046 198 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 198 L C 1.661 178.438 176.870 -0.155 0.000 1.077 198 L CA 1.917 56.511 54.840 -0.410 0.000 0.747 198 L CB -0.830 41.126 42.059 -0.171 0.000 0.896 198 L HN 0.096 nan 8.230 nan 0.000 0.432 199 D N -0.815 119.528 120.400 -0.094 0.000 2.133 199 D HA -0.250 4.390 4.640 -0.000 0.000 0.195 199 D C 2.105 178.365 176.300 -0.067 0.000 0.997 199 D CA 1.433 55.398 54.000 -0.060 0.000 0.840 199 D CB -0.113 40.653 40.800 -0.057 0.000 0.947 199 D HN 0.412 nan 8.370 nan 0.000 0.452 200 Q N -0.456 119.287 119.800 -0.096 0.000 2.083 200 Q HA -0.083 4.257 4.340 -0.000 0.000 0.198 200 Q C 1.898 177.871 176.000 -0.045 0.000 0.969 200 Q CA 0.873 56.622 55.803 -0.089 0.000 0.838 200 Q CB -0.631 28.032 28.738 -0.124 0.000 0.900 200 Q HN 0.281 nan 8.270 nan 0.000 0.436 201 F N 0.434 120.285 119.950 -0.165 0.000 2.095 201 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 201 F C 1.948 177.773 175.800 0.041 0.000 1.104 201 F CA 2.163 60.119 58.000 -0.074 0.000 1.232 201 F CB -0.749 38.110 39.000 -0.236 0.000 0.987 201 F HN 0.076 nan 8.300 nan 0.000 0.475 202 T N 0.810 115.370 114.554 0.009 0.000 2.708 202 T HA -0.217 4.133 4.350 -0.000 0.000 0.266 202 T C 2.119 176.785 174.700 -0.057 0.000 1.037 202 T CA 1.546 63.650 62.100 0.005 0.000 1.146 202 T CB -0.321 68.584 68.868 0.062 0.000 0.865 202 T HN 0.120 nan 8.240 nan 0.000 0.435 203 K N 1.011 121.371 120.400 -0.067 0.000 2.026 203 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 203 K C 1.810 178.358 176.600 -0.087 0.000 1.048 203 K CA 1.682 57.927 56.287 -0.071 0.000 0.929 203 K CB -0.425 32.027 32.500 -0.079 0.000 0.713 203 K HN 0.223 nan 8.250 nan 0.000 0.439 204 D N -0.147 120.162 120.400 -0.151 0.000 2.097 204 D HA -0.126 4.513 4.640 -0.000 0.000 0.197 204 D C 1.716 178.068 176.300 0.086 0.000 0.984 204 D CA 0.733 54.600 54.000 -0.222 0.000 0.826 204 D CB -0.331 40.201 40.800 -0.446 0.000 0.973 204 D HN 0.139 nan 8.370 nan 0.000 0.460 205 F N 1.606 121.396 119.950 -0.267 0.000 2.186 205 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 205 F C 2.247 178.059 175.800 0.020 0.000 1.090 205 F CA 1.121 58.987 58.000 -0.223 0.000 1.307 205 F CB -0.622 37.910 39.000 -0.779 0.000 1.019 205 F HN -0.135 nan 8.300 nan 0.000 0.489 206 T N -0.626 113.864 114.554 -0.106 0.000 2.708 206 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 206 T C 1.940 176.618 174.700 -0.036 0.000 1.037 206 T CA 2.096 64.123 62.100 -0.122 0.000 1.146 206 T CB -0.665 68.166 68.868 -0.061 0.000 0.865 206 T HN 0.245 nan 8.240 nan 0.000 0.435 207 T N 1.856 116.431 114.554 0.035 0.000 2.684 207 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 207 T C 1.531 176.306 174.700 0.125 0.000 1.036 207 T CA 1.229 63.373 62.100 0.072 0.000 1.148 207 T CB -0.619 68.309 68.868 0.099 0.000 0.863 207 T HN 0.355 nan 8.240 nan 0.000 0.436 208 F N 1.630 121.658 119.950 0.130 0.000 2.043 208 F HA -0.170 4.357 4.527 -0.000 0.000 0.297 208 F C 2.018 177.839 175.800 0.034 0.000 1.121 208 F CA 1.423 59.501 58.000 0.130 0.000 1.199 208 F CB -0.473 38.688 39.000 0.268 0.000 0.968 208 F HN 0.055 nan 8.300 nan 0.000 0.478 209 L N -0.255 121.063 121.223 0.157 0.000 1.970 209 L HA -0.277 4.063 4.340 -0.000 0.000 0.212 209 L C 2.644 179.582 176.870 0.114 0.000 1.071 209 L CA 1.766 56.688 54.840 0.135 0.000 0.751 209 L CB -0.796 41.253 42.059 -0.017 0.000 0.889 209 L HN 0.085 nan 8.230 nan 0.000 0.432 210 R N 0.635 121.134 120.500 -0.001 0.000 2.113 210 R HA -0.186 4.154 4.340 -0.000 0.000 0.244 210 R C 2.079 178.318 176.300 -0.102 0.000 1.142 210 R CA 1.875 57.942 56.100 -0.055 0.000 0.953 210 R CB -0.773 29.491 30.300 -0.059 0.000 0.860 210 R HN 0.310 nan 8.270 nan 0.000 0.438 211 I N -0.434 120.031 120.570 -0.174 0.000 2.226 211 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 211 I C 1.756 177.685 176.117 -0.315 0.000 1.100 211 I CA 1.355 62.484 61.300 -0.286 0.000 1.374 211 I CB -0.302 37.456 38.000 -0.402 0.000 1.057 211 I HN 0.336 nan 8.210 nan 0.000 0.413 212 H N -0.471 118.517 119.070 -0.138 0.000 2.535 212 H HA 0.034 4.589 4.556 -0.000 0.000 0.273 212 H C 2.486 177.829 175.328 0.023 0.000 0.983 212 H CA 1.225 57.199 56.048 -0.123 0.000 1.238 212 H CB -0.085 29.464 29.762 -0.356 0.000 1.412 212 H HN 0.368 nan 8.280 nan 0.000 0.562 213 S N 1.045 116.822 115.700 0.127 0.000 2.356 213 S HA -0.162 4.308 4.470 -0.000 0.000 0.223 213 S C 1.839 176.382 174.600 -0.095 0.000 1.032 213 S CA 1.088 59.246 58.200 -0.070 0.000 1.005 213 S CB -0.249 62.702 63.200 -0.416 0.000 0.867 213 S HN 0.389 nan 8.310 nan 0.000 0.449 214 E N 1.387 121.531 120.200 -0.092 0.000 2.219 214 E HA -0.164 4.185 4.350 -0.000 0.000 0.198 214 E C 2.083 178.629 176.600 -0.090 0.000 0.998 214 E CA 1.506 57.850 56.400 -0.094 0.000 0.818 214 E CB -0.169 29.476 29.700 -0.090 0.000 0.741 214 E HN 0.747 nan 8.360 nan 0.000 0.477 215 E N 0.036 120.204 120.200 -0.053 0.000 2.230 215 E HA 0.019 4.368 4.350 -0.000 0.000 0.192 215 E C 0.231 176.723 176.600 -0.179 0.000 0.987 215 E CA 0.038 56.400 56.400 -0.063 0.000 0.841 215 E CB 0.258 30.013 29.700 0.092 0.000 0.783 215 E HN 0.178 nan 8.360 nan 0.000 0.481 216 L N 1.579 122.736 121.223 -0.111 0.000 2.371 216 L HA 0.187 4.527 4.340 -0.000 0.000 0.272 216 L C 0.108 176.903 176.870 -0.126 0.000 1.124 216 L CA -0.679 54.103 54.840 -0.096 0.000 0.816 216 L CB 0.396 42.498 42.059 0.072 0.000 1.129 216 L HN -0.050 nan 8.230 nan 0.000 0.448 217 F N 0.158 120.097 119.950 -0.017 0.000 2.485 217 F HA 0.027 4.554 4.527 -0.000 0.000 0.327 217 F C 1.112 176.920 175.800 0.014 0.000 1.203 217 F CA -0.248 57.753 58.000 0.001 0.000 1.295 217 F CB 0.400 39.422 39.000 0.035 0.000 1.191 217 F HN 0.457 nan 8.300 nan 0.000 0.588 218 S N 1.607 117.426 115.700 0.199 0.000 2.549 218 S HA 0.069 4.539 4.470 -0.000 0.000 0.286 218 S C -0.023 174.601 174.600 0.039 0.000 1.314 218 S CA -0.240 57.948 58.200 -0.020 0.000 1.062 218 S CB 0.061 63.184 63.200 -0.128 0.000 0.865 218 S HN 0.807 nan 8.310 nan 0.000 0.498 219 H N -1.083 118.061 119.070 0.123 0.000 3.428 219 H HA -0.134 4.422 4.556 -0.000 0.000 0.204 219 H C 0.921 176.369 175.328 0.199 0.000 1.078 219 H CA 0.857 56.990 56.048 0.142 0.000 1.183 219 H CB -1.904 27.926 29.762 0.113 0.000 1.132 219 H HN 0.924 nan 8.280 nan 0.000 0.323 220 G N 0.871 109.860 108.800 0.315 0.000 2.667 220 G HA2 0.405 4.365 3.960 -0.000 0.000 0.250 220 G HA3 0.405 4.365 3.960 -0.000 0.000 0.250 220 G C 0.332 175.445 174.900 0.356 0.000 1.212 220 G CA -0.456 44.850 45.100 0.344 0.000 0.874 220 G HN 0.087 nan 8.290 nan 0.000 0.561 221 R N -0.298 120.436 120.500 0.389 0.000 2.686 221 R HA 0.447 4.787 4.340 -0.000 0.000 0.286 221 R C -0.457 175.993 176.300 0.251 0.000 0.969 221 R CA -0.619 55.721 56.100 0.398 0.000 0.898 221 R CB 2.123 32.729 30.300 0.511 0.000 1.183 221 R HN 0.486 nan 8.270 nan 0.000 0.456 222 M N 2.744 122.402 119.600 0.098 0.000 2.535 222 M HA 0.514 4.994 4.480 -0.000 0.000 0.314 222 M C -0.723 175.567 176.300 -0.017 0.000 1.153 222 M CA -0.870 54.354 55.300 -0.127 0.000 0.924 222 M CB 2.362 34.801 32.600 -0.268 0.000 1.710 222 M HN 0.250 nan 8.290 nan 0.000 0.451 223 L N 4.462 125.644 121.223 -0.069 0.000 2.376 223 L HA 0.633 4.973 4.340 -0.000 0.000 0.275 223 L C -1.685 175.146 176.870 -0.065 0.000 0.987 223 L CA -0.620 54.264 54.840 0.073 0.000 0.828 223 L CB 1.542 43.785 42.059 0.306 0.000 1.249 223 L HN 0.676 nan 8.230 nan 0.000 0.409 224 L N 3.582 124.798 121.223 -0.012 0.000 2.362 224 L HA 0.587 4.927 4.340 -0.000 0.000 0.275 224 L C -0.455 176.412 176.870 -0.005 0.000 0.998 224 L CA -0.519 54.285 54.840 -0.060 0.000 0.820 224 L CB 2.118 44.163 42.059 -0.022 0.000 1.270 224 L HN 0.449 nan 8.230 nan 0.000 0.415 225 T N 1.530 116.071 114.554 -0.020 0.000 2.815 225 T HA 0.513 4.863 4.350 -0.000 0.000 0.289 225 T C -0.563 174.159 174.700 0.037 0.000 1.000 225 T CA -0.363 61.788 62.100 0.086 0.000 0.958 225 T CB 0.833 69.823 68.868 0.205 0.000 0.944 225 T HN 0.581 nan 8.240 nan 0.000 0.442 226 C N 3.530 122.795 119.300 -0.058 0.000 2.634 226 C HA 0.591 5.051 4.460 -0.000 0.000 0.313 226 C C 0.558 175.361 174.990 -0.312 0.000 1.198 226 C CA -1.471 57.422 59.018 -0.208 0.000 1.605 226 C CB 0.358 27.956 27.740 -0.237 0.000 2.196 226 C HN 0.841 nan 8.230 nan 0.000 0.486 227 I N 2.512 122.749 120.570 -0.555 0.000 2.683 227 I HA 0.263 4.433 4.170 -0.000 0.000 0.286 227 I C 0.719 176.591 176.117 -0.409 0.000 1.175 227 I CA 0.720 61.661 61.300 -0.597 0.000 1.429 227 I CB -0.154 37.268 38.000 -0.964 0.000 1.371 227 I HN 0.927 nan 8.210 nan 0.000 0.569 228 C N 3.919 123.043 119.300 -0.293 0.000 3.044 228 C HA 0.520 4.980 4.460 -0.000 0.000 0.315 228 C C -0.159 174.736 174.990 -0.160 0.000 1.320 228 C CA -1.487 57.380 59.018 -0.251 0.000 1.582 228 C CB 1.431 29.047 27.740 -0.207 0.000 2.039 228 C HN 0.731 nan 8.230 nan 0.000 0.466 229 K N 1.032 121.328 120.400 -0.173 0.000 2.448 229 K HA 0.408 4.728 4.320 -0.000 0.000 0.278 229 K C 0.766 177.353 176.600 -0.021 0.000 1.009 229 K CA 0.742 56.960 56.287 -0.116 0.000 0.995 229 K CB 0.509 32.918 32.500 -0.152 0.000 0.917 229 K HN 0.963 nan 8.250 nan 0.000 0.481 230 G N 1.033 109.861 108.800 0.046 0.000 2.483 230 G HA2 0.106 4.066 3.960 -0.000 0.000 0.248 230 G HA3 0.106 4.066 3.960 -0.000 0.000 0.248 230 G C 0.909 175.857 174.900 0.079 0.000 1.248 230 G CA -0.602 44.594 45.100 0.160 0.000 0.838 230 G HN 0.498 nan 8.290 nan 0.000 0.566 231 V N 1.182 121.153 119.914 0.095 0.000 2.302 231 V HA 0.106 4.226 4.120 -0.000 0.000 0.243 231 V C 1.191 177.321 176.094 0.059 0.000 1.036 231 V CA 1.234 63.562 62.300 0.047 0.000 1.020 231 V CB -0.803 31.035 31.823 0.026 0.000 0.657 231 V HN 0.736 nan 8.190 nan 0.000 0.453 232 E N 1.443 121.712 120.200 0.115 0.000 2.708 232 E HA 0.043 4.393 4.350 -0.000 0.000 0.260 232 E C -0.176 176.452 176.600 0.046 0.000 0.937 232 E CA 0.191 56.651 56.400 0.100 0.000 0.953 232 E CB 0.113 29.925 29.700 0.187 0.000 0.915 232 E HN 0.544 nan 8.360 nan 0.000 0.487 233 L N 3.939 125.173 121.223 0.019 0.000 2.461 233 L HA -0.061 4.279 4.340 -0.000 0.000 0.272 233 L C 0.467 177.333 176.870 -0.007 0.000 1.197 233 L CA 0.305 55.142 54.840 -0.006 0.000 0.836 233 L CB 0.362 42.417 42.059 -0.008 0.000 1.105 233 L HN 0.737 nan 8.230 nan 0.000 0.477 234 D N -0.615 119.765 120.400 -0.033 0.000 2.748 234 D HA -0.155 4.485 4.640 -0.000 0.000 0.189 234 D C 0.338 176.599 176.300 -0.065 0.000 0.982 234 D CA 1.306 55.281 54.000 -0.040 0.000 1.017 234 D CB -0.902 39.887 40.800 -0.017 0.000 1.076 234 D HN 0.670 nan 8.370 nan 0.000 0.446 235 A N 0.096 122.868 122.820 -0.079 0.000 2.445 235 A HA 0.570 4.890 4.320 -0.000 0.000 0.242 235 A C 0.421 177.825 177.584 -0.300 0.000 1.075 235 A CA 0.522 52.425 52.037 -0.223 0.000 0.777 235 A CB 0.459 19.298 19.000 -0.269 0.000 1.013 235 A HN 0.161 nan 8.150 nan 0.000 0.493 236 R N 0.952 121.201 120.500 -0.418 0.000 2.539 236 R HA 0.276 4.616 4.340 -0.000 0.000 0.295 236 R C -0.629 175.458 176.300 -0.355 0.000 1.138 236 R CA -0.366 55.548 56.100 -0.310 0.000 0.936 236 R CB 0.848 31.014 30.300 -0.223 0.000 1.182 236 R HN 0.986 nan 8.270 nan 0.000 0.459 237 N N 2.024 120.542 118.700 -0.302 0.000 2.413 237 N HA 0.246 4.986 4.740 -0.000 0.000 0.266 237 N C 0.784 176.205 175.510 -0.150 0.000 1.238 237 N CA -0.003 52.892 53.050 -0.257 0.000 0.972 237 N CB 0.729 39.090 38.487 -0.211 0.000 1.210 237 N HN 0.379 nan 8.380 nan 0.000 0.547 238 A N 0.276 122.963 122.820 -0.221 0.000 1.940 238 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 238 A C 2.054 179.592 177.584 -0.077 0.000 1.176 238 A CA 1.227 53.187 52.037 -0.130 0.000 0.631 238 A CB -1.055 17.772 19.000 -0.288 0.000 0.814 238 A HN 0.711 nan 8.150 nan 0.000 0.446 239 I N -0.139 120.291 120.570 -0.234 0.000 2.202 239 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 239 I C 1.786 177.692 176.117 -0.351 0.000 1.091 239 I CA 1.442 62.465 61.300 -0.461 0.000 1.368 239 I CB -0.748 36.707 38.000 -0.908 0.000 1.058 239 I HN 0.246 nan 8.210 nan 0.000 0.410 240 D N 1.326 121.579 120.400 -0.244 0.000 2.158 240 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 240 D C 2.339 178.494 176.300 -0.242 0.000 0.995 240 D CA 1.358 55.264 54.000 -0.157 0.000 0.846 240 D CB -0.304 40.417 40.800 -0.132 0.000 0.941 240 D HN 0.345 nan 8.370 nan 0.000 0.456 241 L N 0.006 121.048 121.223 -0.302 0.000 2.109 241 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 241 L C 2.376 178.983 176.870 -0.437 0.000 1.086 241 L CA 0.200 54.733 54.840 -0.512 0.000 0.760 241 L CB -0.244 41.291 42.059 -0.873 0.000 0.910 241 L HN 0.045 nan 8.230 nan 0.000 0.437 242 L N 0.258 121.392 121.223 -0.148 0.000 2.017 242 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 242 L C 2.439 179.214 176.870 -0.159 0.000 1.073 242 L CA 1.817 56.634 54.840 -0.039 0.000 0.745 242 L CB -0.543 41.467 42.059 -0.082 0.000 0.894 242 L HN 0.242 nan 8.230 nan 0.000 0.432 243 E N -1.054 119.047 120.200 -0.166 0.000 2.058 243 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 243 E C 2.230 178.729 176.600 -0.168 0.000 0.997 243 E CA 1.736 58.064 56.400 -0.121 0.000 0.801 243 E CB -0.156 29.499 29.700 -0.075 0.000 0.746 243 E HN 0.505 nan 8.360 nan 0.000 0.450 244 M N 0.011 119.447 119.600 -0.274 0.000 2.108 244 M HA -0.214 4.266 4.480 -0.000 0.000 0.261 244 M C 2.417 178.518 176.300 -0.332 0.000 1.066 244 M CA 1.628 56.675 55.300 -0.421 0.000 1.107 244 M CB -0.230 31.892 32.600 -0.796 0.000 1.356 244 M HN 0.216 nan 8.290 nan 0.000 0.406 245 A N 0.646 123.324 122.820 -0.236 0.000 1.877 245 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 245 A C 2.027 179.533 177.584 -0.131 0.000 1.186 245 A CA 1.628 53.618 52.037 -0.078 0.000 0.620 245 A CB -0.929 18.026 19.000 -0.075 0.000 0.822 245 A HN 0.480 nan 8.150 nan 0.000 0.443 246 I N -0.157 120.298 120.570 -0.190 0.000 2.252 246 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 246 I C 2.279 178.322 176.117 -0.124 0.000 1.102 246 I CA 1.140 62.307 61.300 -0.221 0.000 1.385 246 I CB -0.568 37.257 38.000 -0.293 0.000 1.064 246 I HN 0.346 nan 8.210 nan 0.000 0.414 247 N N 0.970 119.616 118.700 -0.091 0.000 2.137 247 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 247 N C 1.429 176.919 175.510 -0.032 0.000 1.017 247 N CA 1.717 54.736 53.050 -0.051 0.000 0.859 247 N CB -0.311 38.138 38.487 -0.065 0.000 1.002 247 N HN 0.330 nan 8.380 nan 0.000 0.428 248 D N 0.972 121.354 120.400 -0.029 0.000 2.116 248 D HA -0.116 4.524 4.640 -0.000 0.000 0.193 248 D C 2.070 178.364 176.300 -0.008 0.000 0.998 248 D CA 0.708 54.712 54.000 0.007 0.000 0.836 248 D CB -0.299 40.535 40.800 0.057 0.000 0.951 248 D HN 0.252 nan 8.370 nan 0.000 0.449 249 L N 0.136 121.337 121.223 -0.037 0.000 2.217 249 L HA -0.073 4.267 4.340 -0.000 0.000 0.211 249 L C 2.425 179.318 176.870 0.039 0.000 1.107 249 L CA 0.441 55.270 54.840 -0.018 0.000 0.783 249 L CB -0.199 41.818 42.059 -0.070 0.000 0.919 249 L HN 0.060 nan 8.230 nan 0.000 0.442 250 V N -3.521 116.404 119.914 0.019 0.000 2.446 250 V HA -0.000 4.120 4.120 -0.000 0.000 0.244 250 V C 2.441 178.559 176.094 0.039 0.000 1.039 250 V CA 1.415 63.739 62.300 0.040 0.000 1.045 250 V CB -0.784 31.065 31.823 0.043 0.000 0.681 250 V HN 0.115 nan 8.190 nan 0.000 0.459 251 V N 0.813 120.744 119.914 0.028 0.000 2.407 251 V HA -0.035 4.085 4.120 -0.000 0.000 0.248 251 V C 2.469 178.584 176.094 0.035 0.000 1.055 251 V CA 3.101 65.416 62.300 0.026 0.000 1.049 251 V CB -1.187 30.646 31.823 0.017 0.000 0.662 251 V HN 0.689 nan 8.190 nan 0.000 0.455 252 E N 0.169 120.398 120.200 0.049 0.000 2.368 252 E HA 0.380 4.730 4.350 -0.000 0.000 0.188 252 E C 1.921 178.589 176.600 0.113 0.000 1.061 252 E CA 0.937 57.381 56.400 0.074 0.000 0.933 252 E CB -0.961 28.782 29.700 0.070 0.000 1.091 252 E HN 2.085 nan 8.360 nan 0.000 0.458 253 G N -0.028 108.818 108.800 0.077 0.000 2.302 253 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.263 253 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.263 253 G C 1.355 176.281 174.900 0.043 0.000 0.995 253 G CA 0.758 45.886 45.100 0.048 0.000 0.622 253 G HN 0.642 nan 8.290 nan 0.000 0.538 254 H N -0.244 118.824 119.070 -0.004 0.000 2.387 254 H HA 0.168 4.724 4.556 -0.000 0.000 0.299 254 H C 1.877 177.204 175.328 -0.003 0.000 1.099 254 H CA 2.002 58.045 56.048 -0.008 0.000 1.315 254 H CB -0.117 29.634 29.762 -0.018 0.000 1.380 254 H HN 0.886 nan 8.280 nan 0.000 0.513 255 L N -0.308 120.982 121.223 0.112 0.000 2.342 255 L HA 0.623 4.963 4.340 -0.000 0.000 0.271 255 L C 1.363 178.283 176.870 0.082 0.000 1.008 255 L CA 0.304 55.194 54.840 0.084 0.000 0.818 255 L CB 0.194 42.280 42.059 0.045 0.000 1.296 255 L HN 0.360 nan 8.230 nan 0.000 0.427 256 E N 0.518 120.777 120.200 0.098 0.000 2.171 256 E HA -0.105 4.245 4.350 -0.000 0.000 0.197 256 E C 1.232 177.882 176.600 0.082 0.000 0.997 256 E CA 2.440 58.887 56.400 0.078 0.000 0.810 256 E CB -0.378 nan 29.700 nan 0.000 0.738 256 E HN 2.204 nan 8.360 nan 0.000 0.467 257 E N -1.210 119.059 120.200 0.115 0.000 3.763 257 E HA -0.266 4.084 4.350 -0.000 0.000 0.319 257 E C 0.819 177.482 176.600 0.105 0.000 0.804 257 E CA 2.213 58.675 56.400 0.104 0.000 1.196 257 E CB -2.037 27.705 29.700 0.070 0.000 1.607 257 E HN 0.829 nan 8.360 nan 0.000 0.431 258 E N -0.896 119.372 120.200 0.114 0.000 2.639 258 E HA 0.268 4.618 4.350 -0.000 0.000 0.225 258 E C 1.454 178.142 176.600 0.147 0.000 0.921 258 E CA 0.171 56.637 56.400 0.110 0.000 1.184 258 E CB 0.050 29.794 29.700 0.074 0.000 1.160 258 E HN 0.067 nan 8.360 nan 0.000 0.547 259 K N 0.860 121.361 120.400 0.168 0.000 2.097 259 K HA 0.103 4.423 4.320 -0.000 0.000 0.205 259 K C 1.766 178.620 176.600 0.424 0.000 1.050 259 K CA 1.215 57.633 56.287 0.219 0.000 0.938 259 K CB -0.290 32.327 32.500 0.196 0.000 0.718 259 K HN 0.330 nan 8.250 nan 0.000 0.442 260 L N 0.270 121.738 121.223 0.408 0.000 2.072 260 L HA -0.163 4.177 4.340 -0.000 0.000 0.205 260 L C 0.908 177.971 176.870 0.322 0.000 1.079 260 L CA 1.638 56.736 54.840 0.431 0.000 0.752 260 L CB -0.214 42.004 42.059 0.265 0.000 0.906 260 L HN 0.212 nan 8.230 nan 0.000 0.436 261 D N -0.684 119.849 120.400 0.222 0.000 2.269 261 D HA -0.101 4.538 4.640 -0.000 0.000 0.208 261 D C 2.093 178.483 176.300 0.151 0.000 0.963 261 D CA 1.265 55.360 54.000 0.159 0.000 0.864 261 D CB 0.178 41.046 40.800 0.114 0.000 0.936 261 D HN 0.390 nan 8.370 nan 0.000 0.505 262 S N -0.771 115.042 115.700 0.189 0.000 2.556 262 S HA 0.064 4.534 4.470 -0.000 0.000 0.216 262 S C 0.336 175.005 174.600 0.114 0.000 0.970 262 S CA -0.665 57.632 58.200 0.161 0.000 0.912 262 S CB -0.255 63.058 63.200 0.188 0.000 0.790 262 S HN 0.054 nan 8.310 nan 0.000 0.504 263 F N 3.475 123.381 119.950 -0.073 0.000 2.404 263 F HA 0.584 5.111 4.527 -0.000 0.000 0.354 263 F C -0.741 175.034 175.800 -0.042 0.000 1.122 263 F CA -1.299 56.518 58.000 -0.305 0.000 1.080 263 F CB 0.734 39.544 39.000 -0.317 0.000 1.131 263 F HN 0.014 nan 8.300 nan 0.000 0.471 264 N N 7.406 125.746 118.700 -0.599 0.000 2.410 264 N HA 0.319 5.059 4.740 -0.000 0.000 0.287 264 N C -1.131 174.092 175.510 -0.478 0.000 1.044 264 N CA -0.517 52.328 53.050 -0.342 0.000 0.881 264 N CB 2.533 40.998 38.487 -0.037 0.000 1.405 264 N HN 0.555 nan 8.380 nan 0.000 0.490 265 L N 2.616 123.632 121.223 -0.345 0.000 2.456 265 L HA 0.197 4.537 4.340 -0.000 0.000 0.272 265 L C -1.441 175.525 176.870 0.161 0.000 1.189 265 L CA -1.127 53.644 54.840 -0.115 0.000 0.846 265 L CB 0.322 42.365 42.059 -0.026 0.000 1.111 265 L HN 0.287 nan 8.230 nan 0.000 0.475 266 P HA 0.142 nan 4.420 nan 0.000 0.218 266 P C -0.806 176.696 177.300 0.337 0.000 1.793 266 P CA 0.116 63.382 63.100 0.277 0.000 0.941 266 P CB 0.176 32.041 31.700 0.275 0.000 1.919 267 V N 1.981 122.076 119.914 0.302 0.000 2.709 267 V HA 0.422 4.542 4.120 -0.000 0.000 0.308 267 V C -1.152 175.117 176.094 0.292 0.000 1.062 267 V CA -0.816 61.553 62.300 0.116 0.000 0.901 267 V CB 2.644 34.380 31.823 -0.145 0.000 1.003 267 V HN 0.155 nan 8.190 nan 0.000 0.425 268 Y N 4.962 125.304 120.300 0.069 0.000 2.386 268 Y HA 0.647 5.197 4.550 -0.000 0.000 0.334 268 Y C -0.834 174.951 175.900 -0.191 0.000 1.002 268 Y CA -1.185 56.909 58.100 -0.010 0.000 1.068 268 Y CB 1.647 40.153 38.460 0.076 0.000 1.203 268 Y HN 0.453 nan 8.280 nan 0.000 0.443 269 I N 8.999 129.081 120.570 -0.814 0.000 2.307 269 I HA 0.303 4.473 4.170 -0.000 0.000 0.287 269 I C -2.491 172.961 176.117 -1.109 0.000 1.054 269 I CA -2.481 58.379 61.300 -0.733 0.000 1.218 269 I CB 0.590 38.382 38.000 -0.347 0.000 1.398 269 I HN 0.421 nan 8.210 nan 0.000 0.475 270 P HA 0.221 nan 4.420 nan 0.000 0.278 270 P C -0.189 176.858 177.300 -0.423 0.000 1.258 270 P CA -0.292 62.338 63.100 -0.783 0.000 0.811 270 P CB 1.067 32.255 31.700 -0.852 0.000 1.063 271 S N -0.446 115.107 115.700 -0.245 0.000 2.632 271 S HA 0.456 4.925 4.470 -0.000 0.000 0.271 271 S C 1.489 176.026 174.600 -0.104 0.000 1.260 271 S CA -0.076 58.035 58.200 -0.149 0.000 1.010 271 S CB 0.714 63.863 63.200 -0.086 0.000 0.965 271 S HN 0.530 nan 8.310 nan 0.000 0.534 272 A N 1.278 124.052 122.820 -0.078 0.000 1.940 272 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 272 A C 1.943 179.529 177.584 0.003 0.000 1.176 272 A CA 1.885 53.896 52.037 -0.044 0.000 0.631 272 A CB -1.169 17.807 19.000 -0.040 0.000 0.814 272 A HN 0.914 nan 8.150 nan 0.000 0.446 273 E N 0.073 120.277 120.200 0.006 0.000 2.077 273 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 273 E C 1.935 178.578 176.600 0.073 0.000 0.989 273 E CA 1.576 57.997 56.400 0.035 0.000 0.800 273 E CB -0.243 29.471 29.700 0.024 0.000 0.746 273 E HN 0.770 nan 8.360 nan 0.000 0.452 274 E N -0.070 120.174 120.200 0.073 0.000 2.077 274 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 274 E C 2.072 178.820 176.600 0.246 0.000 0.989 274 E CA 1.125 57.611 56.400 0.142 0.000 0.800 274 E CB 0.028 29.801 29.700 0.121 0.000 0.746 274 E HN 0.064 nan 8.360 nan 0.000 0.452 275 V N 1.502 121.536 119.914 0.199 0.000 2.343 275 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 275 V C 2.351 178.647 176.094 0.337 0.000 1.051 275 V CA 1.884 64.357 62.300 0.288 0.000 1.036 275 V CB -0.385 31.487 31.823 0.081 0.000 0.654 275 V HN 0.198 nan 8.190 nan 0.000 0.451 276 K N -0.590 119.932 120.400 0.203 0.000 2.057 276 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 276 K C 2.342 179.042 176.600 0.166 0.000 1.050 276 K CA 1.773 58.161 56.287 0.169 0.000 0.935 276 K CB -0.490 32.073 32.500 0.105 0.000 0.715 276 K HN 0.549 nan 8.250 nan 0.000 0.439 277 C N 0.912 120.306 119.300 0.156 0.000 2.413 277 C HA -0.078 4.381 4.460 -0.000 0.000 0.276 277 C C 2.437 177.517 174.990 0.149 0.000 1.248 277 C CA 0.688 59.786 59.018 0.134 0.000 1.742 277 C CB -0.876 26.936 27.740 0.119 0.000 2.017 277 C HN 0.540 nan 8.230 nan 0.000 0.481 278 I N 0.662 121.361 120.570 0.214 0.000 2.202 278 I HA -0.148 4.022 4.170 -0.000 0.000 0.242 278 I C 2.548 178.732 176.117 0.112 0.000 1.091 278 I CA 1.554 62.973 61.300 0.198 0.000 1.368 278 I CB -0.558 37.660 38.000 0.364 0.000 1.058 278 I HN 0.203 nan 8.210 nan 0.000 0.410 279 V N 0.961 120.976 119.914 0.168 0.000 2.324 279 V HA -0.317 3.803 4.120 -0.000 0.000 0.250 279 V C 2.353 178.514 176.094 0.112 0.000 1.060 279 V CA 2.090 64.459 62.300 0.116 0.000 1.042 279 V CB -0.775 31.158 31.823 0.183 0.000 0.650 279 V HN 0.476 nan 8.190 nan 0.000 0.450 280 E N -0.517 119.750 120.200 0.111 0.000 2.107 280 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 280 E C 2.314 178.951 176.600 0.063 0.000 0.982 280 E CA 1.068 57.520 56.400 0.087 0.000 0.809 280 E CB -0.107 29.643 29.700 0.083 0.000 0.756 280 E HN 0.669 nan 8.360 nan 0.000 0.459 281 E N 1.018 121.254 120.200 0.060 0.000 2.047 281 E HA -0.242 4.108 4.350 -0.000 0.000 0.191 281 E C 2.082 178.695 176.600 0.022 0.000 0.987 281 E CA 1.245 57.669 56.400 0.040 0.000 0.799 281 E CB 0.114 29.841 29.700 0.046 0.000 0.752 281 E HN 0.098 nan 8.360 nan 0.000 0.449 282 E N -0.157 120.052 120.200 0.015 0.000 2.097 282 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 282 E C 1.411 178.008 176.600 -0.005 0.000 1.000 282 E CA 2.210 58.606 56.400 -0.007 0.000 0.804 282 E CB -0.596 29.086 29.700 -0.030 0.000 0.740 282 E HN 0.408 nan 8.360 nan 0.000 0.454 283 G N -1.187 107.624 108.800 0.018 0.000 2.184 283 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.264 283 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.264 283 G C 1.334 176.208 174.900 -0.044 0.000 0.975 283 G CA 0.831 45.932 45.100 0.002 0.000 0.642 283 G HN 0.360 nan 8.290 nan 0.000 0.536 284 S N -0.758 114.884 115.700 -0.096 0.000 2.436 284 S HA 0.374 4.844 4.470 -0.000 0.000 0.228 284 S C 0.548 174.889 174.600 -0.433 0.000 1.014 284 S CA 0.574 58.591 58.200 -0.306 0.000 0.950 284 S CB -0.004 62.900 63.200 -0.494 0.000 0.784 284 S HN 0.399 nan 8.310 nan 0.000 0.504 285 F N 1.409 121.364 119.950 0.008 0.000 2.508 285 F HA 0.445 4.972 4.527 -0.000 0.000 0.325 285 F C 0.214 176.045 175.800 0.052 0.000 1.090 285 F CA -1.249 56.773 58.000 0.037 0.000 0.945 285 F CB 1.081 40.112 39.000 0.051 0.000 1.156 285 F HN -0.114 nan 8.300 nan 0.000 0.463 286 E N 3.192 123.553 120.200 0.268 0.000 2.249 286 E HA 0.417 4.767 4.350 -0.000 0.000 0.280 286 E C -0.983 175.747 176.600 0.217 0.000 1.016 286 E CA -0.493 56.024 56.400 0.195 0.000 0.830 286 E CB 1.014 30.809 29.700 0.160 0.000 1.081 286 E HN 0.549 nan 8.360 nan 0.000 0.395 287 I N 6.086 126.759 120.570 0.172 0.000 2.325 287 I HA 0.044 4.214 4.170 -0.000 0.000 0.291 287 I C 0.979 177.188 176.117 0.154 0.000 1.019 287 I CA -0.112 61.283 61.300 0.160 0.000 1.302 287 I CB 0.907 38.985 38.000 0.130 0.000 1.401 287 I HN 0.595 nan 8.210 nan 0.000 0.485 288 L N 6.462 127.793 121.223 0.180 0.000 2.357 288 L HA 0.193 4.532 4.340 -0.000 0.000 0.211 288 L C -0.190 176.828 176.870 0.246 0.000 1.075 288 L CA 0.228 55.181 54.840 0.189 0.000 0.830 288 L CB 0.119 42.293 42.059 0.191 0.000 0.996 288 L HN 0.519 nan 8.230 nan 0.000 0.467 289 Y N 0.078 120.433 120.300 0.091 0.000 2.482 289 Y HA 0.612 5.162 4.550 -0.000 0.000 0.334 289 Y C -1.761 174.192 175.900 0.088 0.000 1.091 289 Y CA -1.024 57.126 58.100 0.083 0.000 1.027 289 Y CB 1.584 40.093 38.460 0.082 0.000 1.306 289 Y HN -0.233 nan 8.280 nan 0.000 0.446 290 L N 5.871 126.804 121.223 -0.485 0.000 2.470 290 L HA 0.570 4.910 4.340 -0.000 0.000 0.268 290 L C -1.414 175.164 176.870 -0.487 0.000 0.964 290 L CA -0.335 54.318 54.840 -0.311 0.000 0.839 290 L CB 1.903 43.892 42.059 -0.117 0.000 1.276 290 L HN 0.811 nan 8.230 nan 0.000 0.403 291 E N 1.977 122.035 120.200 -0.236 0.000 2.366 291 E HA 0.516 4.866 4.350 -0.000 0.000 0.278 291 E C -1.524 175.127 176.600 0.084 0.000 0.923 291 E CA -0.466 55.880 56.400 -0.089 0.000 0.761 291 E CB 2.495 32.220 29.700 0.042 0.000 1.231 291 E HN 0.560 nan 8.360 nan 0.000 0.443 292 T N 0.014 114.617 114.554 0.081 0.000 2.912 292 T HA 0.793 5.143 4.350 -0.000 0.000 0.288 292 T C -0.507 174.292 174.700 0.164 0.000 1.030 292 T CA -0.735 61.393 62.100 0.045 0.000 1.020 292 T CB 0.733 69.580 68.868 -0.035 0.000 1.056 292 T HN 0.395 nan 8.240 nan 0.000 0.480 293 F N -1.376 118.584 119.950 0.016 0.000 2.641 293 F HA 0.772 5.299 4.527 -0.000 0.000 0.308 293 F C -1.051 174.752 175.800 0.004 0.000 1.105 293 F CA -1.413 56.586 58.000 -0.001 0.000 0.964 293 F CB 1.458 40.466 39.000 0.013 0.000 1.294 293 F HN 0.544 nan 8.300 nan 0.000 0.442 294 K N 1.965 122.404 120.400 0.064 0.000 2.130 294 K HA 0.759 5.079 4.320 -0.000 0.000 0.268 294 K C -1.371 175.304 176.600 0.126 0.000 0.983 294 K CA -1.020 55.246 56.287 -0.036 0.000 0.893 294 K CB 2.239 34.522 32.500 -0.362 0.000 1.066 294 K HN 0.572 nan 8.250 nan 0.000 0.450 295 V N 4.455 124.483 119.914 0.189 0.000 2.443 295 V HA 0.262 4.381 4.120 -0.000 0.000 0.293 295 V C -0.308 175.942 176.094 0.260 0.000 1.021 295 V CA -0.940 61.467 62.300 0.178 0.000 0.848 295 V CB 1.072 32.916 31.823 0.036 0.000 0.998 295 V HN 0.627 nan 8.190 nan 0.000 0.424 296 L N 4.290 125.599 121.223 0.143 0.000 2.416 296 L HA 0.227 4.567 4.340 -0.000 0.000 0.272 296 L C 1.108 178.124 176.870 0.243 0.000 1.161 296 L CA -0.340 54.574 54.840 0.123 0.000 0.845 296 L CB 0.280 42.389 42.059 0.084 0.000 1.119 296 L HN 0.640 nan 8.230 nan 0.000 0.464 297 Y N 0.918 121.370 120.300 0.254 0.000 2.384 297 Y HA -0.195 4.355 4.550 -0.000 0.000 0.289 297 Y C 1.803 177.771 175.900 0.114 0.000 1.152 297 Y CA 0.688 58.900 58.100 0.186 0.000 1.258 297 Y CB -0.593 37.921 38.460 0.090 0.000 0.979 297 Y HN 0.689 nan 8.280 nan 0.000 0.549 298 D N -1.692 118.851 120.400 0.238 0.000 2.463 298 D HA 0.252 4.891 4.640 -0.000 0.000 0.224 298 D C 1.540 177.793 176.300 -0.079 0.000 1.174 298 D CA 0.470 54.553 54.000 0.137 0.000 0.829 298 D CB -0.384 40.658 40.800 0.403 0.000 0.993 298 D HN 0.104 nan 8.370 nan 0.000 0.497 299 A N 0.518 123.274 122.820 -0.107 0.000 2.014 299 A HA 0.195 4.515 4.320 -0.000 0.000 0.218 299 A C 2.141 179.624 177.584 -0.168 0.000 1.163 299 A CA 1.112 53.099 52.037 -0.084 0.000 0.652 299 A CB -0.795 18.183 19.000 -0.038 0.000 0.808 299 A HN 0.349 nan 8.150 nan 0.000 0.449 300 G N -1.490 107.079 108.800 -0.386 0.000 2.920 300 G HA2 0.332 4.292 3.960 -0.000 0.000 0.208 300 G HA3 0.332 4.292 3.960 -0.000 0.000 0.208 300 G C -0.089 174.724 174.900 -0.145 0.000 1.159 300 G CA -0.153 44.761 45.100 -0.309 0.000 0.784 300 G HN 0.231 nan 8.290 nan 0.000 0.535 301 F N 0.938 120.920 119.950 0.053 0.000 2.436 301 F HA 0.698 5.225 4.527 -0.000 0.000 0.340 301 F C 1.008 176.842 175.800 0.056 0.000 1.113 301 F CA -1.728 56.302 58.000 0.050 0.000 1.022 301 F CB 0.692 39.761 39.000 0.114 0.000 1.128 301 F HN 0.093 nan 8.300 nan 0.000 0.466 308 I N 0.306 120.806 120.570 -0.117 0.000 3.752 308 I HA 0.265 4.435 4.170 -0.000 0.000 0.313 308 I C 1.735 177.640 176.117 -0.353 0.000 1.304 308 I CA 0.855 62.021 61.300 -0.223 0.000 1.171 308 I CB -1.123 36.703 38.000 -0.291 0.000 1.038 308 I HN 0.617 nan 8.210 nan 0.000 0.427 309 K N 0.792 121.104 120.400 -0.146 0.000 2.283 309 K HA 0.032 4.352 4.320 -0.000 0.000 0.202 309 K C 2.414 179.067 176.600 0.089 0.000 1.048 309 K CA 1.264 57.547 56.287 -0.007 0.000 0.948 309 K CB -0.058 32.584 32.500 0.237 0.000 0.742 309 K HN 0.688 nan 8.250 nan 0.000 0.458 310 A N 1.394 124.241 122.820 0.045 0.000 1.930 310 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 310 A C 1.879 179.515 177.584 0.087 0.000 1.175 310 A CA 1.302 53.401 52.037 0.104 0.000 0.627 310 A CB -0.239 18.793 19.000 0.053 0.000 0.815 310 A HN 0.260 nan 8.150 nan 0.000 0.443 311 E N -1.318 118.844 120.200 -0.063 0.000 2.110 311 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 311 E C 1.748 178.313 176.600 -0.058 0.000 0.988 311 E CA 1.232 57.572 56.400 -0.099 0.000 0.804 311 E CB -0.235 29.324 29.700 -0.235 0.000 0.745 311 E HN 0.749 nan 8.360 nan 0.000 0.458 312 Y N 0.047 120.286 120.300 -0.103 0.000 2.181 312 Y HA -0.189 4.361 4.550 -0.000 0.000 0.288 312 Y C 2.310 178.234 175.900 0.039 0.000 1.146 312 Y CA 0.480 58.487 58.100 -0.154 0.000 1.164 312 Y CB -0.802 37.283 38.460 -0.624 0.000 0.982 312 Y HN -0.093 nan 8.280 nan 0.000 0.515 313 V N -0.253 119.848 119.914 0.312 0.000 2.307 313 V HA -0.302 3.818 4.120 -0.000 0.000 0.245 313 V C 2.568 178.662 176.094 -0.000 0.000 1.045 313 V CA 1.666 64.106 62.300 0.233 0.000 1.024 313 V CB -1.449 30.570 31.823 0.326 0.000 0.651 313 V HN 0.413 nan 8.190 nan 0.000 0.449 314 A N -0.497 122.324 122.820 0.001 0.000 1.940 314 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 314 A C 2.497 179.845 177.584 -0.393 0.000 1.176 314 A CA 2.385 54.250 52.037 -0.286 0.000 0.631 314 A CB -0.709 18.324 19.000 0.054 0.000 0.814 314 A HN 0.499 nan 8.150 nan 0.000 0.446 315 S N -0.351 115.225 115.700 -0.207 0.000 2.355 315 S HA -0.116 4.354 4.470 -0.000 0.000 0.222 315 S C 2.327 176.789 174.600 -0.229 0.000 1.031 315 S CA 1.320 59.384 58.200 -0.227 0.000 0.993 315 S CB -0.332 62.826 63.200 -0.069 0.000 0.859 315 S HN 0.635 nan 8.310 nan 0.000 0.453 316 S N 0.861 116.484 115.700 -0.129 0.000 2.380 316 S HA -0.121 4.349 4.470 -0.000 0.000 0.229 316 S C 1.910 176.419 174.600 -0.151 0.000 1.043 316 S CA 1.451 59.584 58.200 -0.111 0.000 1.038 316 S CB -0.341 62.819 63.200 -0.068 0.000 0.872 316 S HN 0.345 nan 8.310 nan 0.000 0.456 317 V N 1.154 120.917 119.914 -0.251 0.000 2.488 317 V HA -0.026 4.094 4.120 -0.000 0.000 0.246 317 V C 2.353 178.376 176.094 -0.119 0.000 1.046 317 V CA 1.552 63.777 62.300 -0.124 0.000 1.053 317 V CB -0.573 31.103 31.823 -0.246 0.000 0.679 317 V HN 0.382 nan 8.190 nan 0.000 0.458 318 R N 0.897 121.001 120.500 -0.660 0.000 2.096 318 R HA -0.137 4.202 4.340 -0.000 0.000 0.235 318 R C 2.235 178.354 176.300 -0.302 0.000 1.127 318 R CA 1.594 57.142 56.100 -0.921 0.000 0.968 318 R CB -0.448 28.907 30.300 -1.574 0.000 0.861 318 R HN 0.449 nan 8.270 nan 0.000 0.440 319 A N 0.155 122.854 122.820 -0.202 0.000 2.024 319 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 319 A C 2.068 179.680 177.584 0.046 0.000 1.164 319 A CA 1.668 53.682 52.037 -0.039 0.000 0.643 319 A CB -0.194 18.809 19.000 0.005 0.000 0.806 319 A HN 0.257 nan 8.150 nan 0.000 0.451 320 V N -2.679 117.246 119.914 0.018 0.000 2.436 320 V HA -0.073 4.047 4.120 -0.000 0.000 0.240 320 V C 1.910 177.918 176.094 -0.143 0.000 1.040 320 V CA 1.204 63.465 62.300 -0.065 0.000 1.052 320 V CB -0.789 30.919 31.823 -0.193 0.000 0.707 320 V HN 0.605 nan 8.190 nan 0.000 0.469 321 Y N 0.324 120.755 120.300 0.217 0.000 2.466 321 Y HA 0.159 4.709 4.550 -0.000 0.000 0.272 321 Y C 2.278 178.342 175.900 0.275 0.000 1.169 321 Y CA 0.316 58.596 58.100 0.300 0.000 1.285 321 Y CB -0.091 38.575 38.460 0.344 0.000 1.078 321 Y HN 0.330 nan 8.280 nan 0.000 0.523 322 E N 1.154 121.517 120.200 0.272 0.000 2.031 322 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 322 E C -0.735 175.986 176.600 0.201 0.000 0.994 322 E CA 1.470 58.008 56.400 0.231 0.000 0.800 322 E CB -0.678 29.080 29.700 0.098 0.000 0.752 322 E HN 0.216 nan 8.360 nan 0.000 0.447 323 P HA -0.198 nan 4.420 nan 0.000 0.214 323 P C 1.621 179.027 177.300 0.176 0.000 1.169 323 P CA 1.362 64.531 63.100 0.115 0.000 0.908 323 P CB -0.148 31.583 31.700 0.051 0.000 0.791 324 I N -1.500 119.216 120.570 0.244 0.000 2.226 324 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 324 I C 2.091 178.433 176.117 0.375 0.000 1.100 324 I CA 1.338 62.839 61.300 0.334 0.000 1.374 324 I CB -0.314 37.949 38.000 0.439 0.000 1.057 324 I HN -0.145 nan 8.210 nan 0.000 0.413 325 L N 0.456 121.904 121.223 0.374 0.000 2.017 325 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 325 L C 2.806 179.842 176.870 0.277 0.000 1.073 325 L CA 1.394 56.413 54.840 0.299 0.000 0.745 325 L CB -0.884 41.350 42.059 0.291 0.000 0.894 325 L HN 0.307 nan 8.230 nan 0.000 0.432 326 A N 0.047 123.003 122.820 0.226 0.000 1.908 326 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 326 A C 2.457 180.123 177.584 0.136 0.000 1.181 326 A CA 2.059 54.200 52.037 0.172 0.000 0.627 326 A CB -0.695 18.387 19.000 0.136 0.000 0.818 326 A HN 0.528 nan 8.150 nan 0.000 0.445 327 S N -2.100 113.684 115.700 0.140 0.000 2.561 327 S HA -0.086 4.384 4.470 -0.000 0.000 0.225 327 S C 1.494 176.151 174.600 0.095 0.000 0.977 327 S CA 1.323 59.588 58.200 0.108 0.000 0.926 327 S CB -0.401 62.872 63.200 0.122 0.000 0.769 327 S HN 0.792 nan 8.310 nan 0.000 0.533 328 H N -0.726 118.310 119.070 -0.057 0.000 2.594 328 H HA 0.405 4.961 4.556 -0.000 0.000 0.274 328 H C 0.758 175.842 175.328 -0.407 0.000 0.982 328 H CA 0.384 56.279 56.048 -0.256 0.000 1.228 328 H CB 0.109 29.623 29.762 -0.413 0.000 1.447 328 H HN 0.404 nan 8.280 nan 0.000 0.485 329 F N 0.330 120.246 119.950 -0.056 0.000 2.717 329 F HA 0.408 4.935 4.527 -0.000 0.000 0.295 329 F C 1.102 176.868 175.800 -0.056 0.000 1.117 329 F CA 0.763 58.706 58.000 -0.095 0.000 1.361 329 F CB 0.860 39.806 39.000 -0.091 0.000 1.112 329 F HN 0.335 nan 8.300 nan 0.000 0.594 330 G N 0.745 109.617 108.800 0.119 0.000 2.788 330 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.686 330 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.686 330 G C 0.095 175.055 174.900 0.100 0.000 1.147 330 G CA -0.625 44.525 45.100 0.083 0.000 0.755 330 G HN 0.111 nan 8.290 nan 0.000 0.634 331 E N 0.395 120.641 120.200 0.077 0.000 2.331 331 E HA 0.056 4.406 4.350 -0.000 0.000 0.199 331 E C 2.654 179.298 176.600 0.073 0.000 1.008 331 E CA 2.402 58.848 56.400 0.077 0.000 0.843 331 E CB -0.105 29.630 29.700 0.058 0.000 0.761 331 E HN 0.977 nan 8.360 nan 0.000 0.507 332 A N 0.188 123.048 122.820 0.067 0.000 1.872 332 A HA -0.107 4.213 4.320 -0.000 0.000 0.214 332 A C 1.818 179.439 177.584 0.062 0.000 1.187 332 A CA 1.293 53.365 52.037 0.058 0.000 0.614 332 A CB -0.362 18.669 19.000 0.051 0.000 0.826 332 A HN 0.309 nan 8.150 nan 0.000 0.442 333 I N -1.406 119.202 120.570 0.064 0.000 3.684 333 I HA 0.155 4.325 4.170 -0.000 0.000 0.304 333 I C 1.530 177.660 176.117 0.022 0.000 1.278 333 I CA 0.118 61.441 61.300 0.038 0.000 1.272 333 I CB -0.702 37.304 38.000 0.011 0.000 1.029 333 I HN 0.158 nan 8.210 nan 0.000 0.458 334 I N 1.700 122.315 120.570 0.076 0.000 2.179 334 I HA -0.128 4.042 4.170 -0.000 0.000 0.242 334 I C -0.084 176.160 176.117 0.212 0.000 1.088 334 I CA 1.642 63.037 61.300 0.158 0.000 1.357 334 I CB -1.494 36.632 38.000 0.210 0.000 1.051 334 I HN 0.177 nan 8.210 nan 0.000 0.409 335 P HA -0.192 nan 4.420 nan 0.000 0.216 335 P C 0.869 178.235 177.300 0.110 0.000 1.154 335 P CA 1.738 64.914 63.100 0.127 0.000 0.865 335 P CB -0.119 31.618 31.700 0.062 0.000 0.789 336 D N -1.040 119.383 120.400 0.038 0.000 2.117 336 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 336 D C 1.931 178.215 176.300 -0.026 0.000 0.987 336 D CA 0.864 54.853 54.000 -0.019 0.000 0.829 336 D CB -0.635 40.108 40.800 -0.095 0.000 0.961 336 D HN 0.141 nan 8.370 nan 0.000 0.460 337 I N -0.111 120.398 120.570 -0.102 0.000 2.163 337 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 337 I C 1.447 177.385 176.117 -0.298 0.000 1.085 337 I CA 1.121 62.243 61.300 -0.296 0.000 1.347 337 I CB -0.215 37.471 38.000 -0.524 0.000 1.044 337 I HN 0.004 nan 8.210 nan 0.000 0.408 338 F N -0.725 119.258 119.950 0.055 0.000 2.780 338 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 338 F C 2.312 178.180 175.800 0.113 0.000 1.146 338 F CA 0.747 58.784 58.000 0.061 0.000 1.428 338 F CB -0.698 38.267 39.000 -0.059 0.000 1.115 338 F HN 0.123 nan 8.300 nan 0.000 0.583 339 H N 0.291 119.431 119.070 0.117 0.000 2.317 339 H HA 0.012 4.568 4.556 -0.000 0.000 0.304 339 H C 2.403 177.747 175.328 0.027 0.000 1.067 339 H CA 1.559 57.640 56.048 0.054 0.000 1.352 339 H CB 0.179 29.938 29.762 -0.004 0.000 1.398 339 H HN -0.220 nan 8.280 nan 0.000 0.510 340 R N -0.136 120.373 120.500 0.014 0.000 2.091 340 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 340 R C 2.312 178.603 176.300 -0.014 0.000 1.136 340 R CA 1.286 57.343 56.100 -0.072 0.000 0.959 340 R CB -1.291 29.008 30.300 -0.002 0.000 0.856 340 R HN 0.371 nan 8.270 nan 0.000 0.437 341 F N 1.771 121.681 119.950 -0.067 0.000 2.065 341 F HA -0.261 4.265 4.527 -0.000 0.000 0.298 341 F C 2.375 178.169 175.800 -0.010 0.000 1.112 341 F CA 1.652 59.645 58.000 -0.012 0.000 1.212 341 F CB -0.550 38.441 39.000 -0.016 0.000 0.975 341 F HN 0.077 nan 8.300 nan 0.000 0.476 342 A N 0.271 123.269 122.820 0.297 0.000 1.940 342 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 342 A C 2.379 179.916 177.584 -0.078 0.000 1.176 342 A CA 1.926 54.043 52.037 0.134 0.000 0.631 342 A CB -0.890 18.121 19.000 0.019 0.000 0.814 342 A HN 0.415 nan 8.150 nan 0.000 0.446 343 K N -0.824 119.434 120.400 -0.236 0.000 2.057 343 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 343 K C 1.813 178.210 176.600 -0.339 0.000 1.049 343 K CA 1.705 57.793 56.287 -0.331 0.000 0.931 343 K CB -0.418 31.807 32.500 -0.458 0.000 0.714 343 K HN 0.694 nan 8.250 nan 0.000 0.440 344 H N -0.258 118.693 119.070 -0.199 0.000 2.403 344 H HA 0.030 4.586 4.556 -0.000 0.000 0.298 344 H C 1.997 177.188 175.328 -0.229 0.000 1.059 344 H CA 1.146 57.054 56.048 -0.234 0.000 1.363 344 H CB -0.075 29.494 29.762 -0.321 0.000 1.410 344 H HN 0.303 nan 8.280 nan 0.000 0.528 345 A N 1.359 124.090 122.820 -0.149 0.000 1.933 345 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 345 A C 2.654 180.242 177.584 0.007 0.000 1.175 345 A CA 1.634 53.636 52.037 -0.057 0.000 0.628 345 A CB -0.709 18.337 19.000 0.077 0.000 0.814 345 A HN 0.418 nan 8.150 nan 0.000 0.444 346 A N -0.683 122.125 122.820 -0.019 0.000 2.015 346 A HA -0.051 4.268 4.320 -0.000 0.000 0.219 346 A C 2.158 179.734 177.584 -0.014 0.000 1.163 346 A CA 1.809 53.839 52.037 -0.012 0.000 0.646 346 A CB -0.339 18.633 19.000 -0.047 0.000 0.806 346 A HN 0.350 nan 8.150 nan 0.000 0.448 347 K N -1.499 118.882 120.400 -0.031 0.000 2.296 347 K HA 0.134 4.454 4.320 -0.000 0.000 0.200 347 K C 1.718 178.314 176.600 -0.007 0.000 1.048 347 K CA 1.031 57.305 56.287 -0.022 0.000 0.966 347 K CB -0.099 32.386 32.500 -0.025 0.000 0.754 347 K HN 0.373 nan 8.250 nan 0.000 0.466 348 V N 0.177 120.090 119.914 -0.002 0.000 3.212 348 V HA 0.168 4.288 4.120 -0.000 0.000 0.244 348 V C 1.725 177.838 176.094 0.032 0.000 1.151 348 V CA 0.556 62.855 62.300 -0.001 0.000 1.119 348 V CB -0.052 31.748 31.823 -0.038 0.000 0.838 348 V HN 0.274 nan 8.190 nan 0.000 0.470 349 L N 0.739 121.997 121.223 0.059 0.000 2.017 349 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 349 L C -0.126 176.792 176.870 0.079 0.000 1.073 349 L CA 1.672 56.569 54.840 0.095 0.000 0.745 349 L CB -1.917 40.225 42.059 0.139 0.000 0.894 349 L HN 0.339 nan 8.230 nan 0.000 0.432 350 P HA -0.158 nan 4.420 nan 0.000 0.220 350 P C 1.508 178.833 177.300 0.043 0.000 1.144 350 P CA 1.356 64.485 63.100 0.048 0.000 0.800 350 P CB 0.036 31.755 31.700 0.033 0.000 0.772 351 L N -3.142 118.106 121.223 0.043 0.000 2.585 351 L HA 0.319 4.659 4.340 -0.000 0.000 0.226 351 L C 1.325 178.229 176.870 0.058 0.000 1.113 351 L CA 0.408 55.273 54.840 0.041 0.000 0.876 351 L CB -0.871 41.207 42.059 0.032 0.000 1.072 351 L HN 0.021 nan 8.230 nan 0.000 0.468 352 G N 1.062 109.906 108.800 0.073 0.000 2.273 352 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.280 352 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.280 352 G C 0.779 175.792 174.900 0.188 0.000 1.047 352 G CA 0.213 45.374 45.100 0.103 0.000 0.869 352 G HN 0.202 nan 8.290 nan 0.000 0.502 353 K N -0.132 120.349 120.400 0.136 0.000 2.358 353 K HA 0.215 4.535 4.320 -0.000 0.000 0.197 353 K C 1.394 177.923 176.600 -0.117 0.000 1.025 353 K CA 0.651 57.000 56.287 0.103 0.000 1.104 353 K CB 0.933 33.444 32.500 0.017 0.000 0.855 353 K HN 0.531 nan 8.250 nan 0.000 0.531 354 G N 2.013 110.774 108.800 -0.065 0.000 2.504 354 G HA2 0.497 4.456 3.960 -0.000 0.000 0.326 354 G HA3 0.497 4.456 3.960 -0.000 0.000 0.326 354 G C -0.626 173.954 174.900 -0.534 0.000 1.073 354 G CA -0.343 44.612 45.100 -0.241 0.000 1.030 354 G HN 0.065 nan 8.290 nan 0.000 0.448 355 F N 0.695 120.113 119.950 -0.886 0.000 2.713 355 F HA 0.678 5.205 4.527 -0.000 0.000 0.311 355 F C -2.040 173.345 175.800 -0.690 0.000 1.141 355 F CA -2.403 55.017 58.000 -0.967 0.000 0.939 355 F CB 1.033 39.833 39.000 -0.334 0.000 1.325 355 F HN 0.232 nan 8.300 nan 0.000 0.453 356 Y N 1.625 121.977 120.300 0.085 0.000 2.361 356 Y HA 0.454 5.004 4.550 -0.000 0.000 0.332 356 Y C 0.211 176.320 175.900 0.348 0.000 1.101 356 Y CA -0.906 57.356 58.100 0.270 0.000 1.137 356 Y CB 1.227 39.917 38.460 0.384 0.000 1.207 356 Y HN 0.746 nan 8.280 nan 0.000 0.463 357 N N 2.501 121.466 118.700 0.441 0.000 2.508 357 N HA 0.314 5.054 4.740 -0.000 0.000 0.285 357 N C -1.285 174.181 175.510 -0.073 0.000 1.144 357 N CA -0.288 52.851 53.050 0.148 0.000 0.978 357 N CB 0.542 39.110 38.487 0.135 0.000 1.180 357 N HN 0.665 nan 8.380 nan 0.000 0.484 358 N N 1.297 119.795 118.700 -0.337 0.000 2.329 358 N HA 0.398 5.138 4.740 -0.000 0.000 0.282 358 N C -1.672 173.548 175.510 -0.484 0.000 1.198 358 N CA -0.548 52.189 53.050 -0.521 0.000 0.790 358 N CB 2.134 40.049 38.487 -0.954 0.000 1.579 358 N HN 0.361 nan 8.380 nan 0.000 0.475 359 L N 1.663 122.721 121.223 -0.276 0.000 2.381 359 L HA 0.614 4.954 4.340 -0.000 0.000 0.274 359 L C -1.268 175.627 176.870 0.043 0.000 0.988 359 L CA -0.560 54.221 54.840 -0.099 0.000 0.824 359 L CB 1.117 43.119 42.059 -0.095 0.000 1.263 359 L HN 0.434 nan 8.230 nan 0.000 0.410 360 I N 6.001 126.680 120.570 0.183 0.000 2.404 360 I HA 0.479 4.649 4.170 -0.000 0.000 0.293 360 I C -0.618 175.627 176.117 0.213 0.000 0.992 360 I CA -0.582 60.871 61.300 0.254 0.000 1.149 360 I CB 1.765 40.005 38.000 0.399 0.000 1.315 360 I HN 0.635 nan 8.210 nan 0.000 0.446 361 I N 3.930 124.610 120.570 0.183 0.000 2.534 361 I HA 0.316 4.486 4.170 -0.000 0.000 0.288 361 I C -0.519 175.712 176.117 0.191 0.000 1.077 361 I CA -0.124 61.284 61.300 0.180 0.000 1.051 361 I CB 2.048 40.124 38.000 0.127 0.000 1.234 361 I HN 0.615 nan 8.210 nan 0.000 0.425 362 S N 7.482 123.328 115.700 0.243 0.000 2.442 362 S HA 0.712 5.181 4.470 -0.000 0.000 0.297 362 S C -1.017 173.690 174.600 0.179 0.000 1.131 362 S CA -0.524 57.808 58.200 0.220 0.000 1.092 362 S CB 0.680 64.032 63.200 0.254 0.000 0.998 362 S HN 0.440 nan 8.310 nan 0.000 0.478 363 L N 3.561 124.867 121.223 0.139 0.000 2.386 363 L HA 0.775 5.115 4.340 -0.000 0.000 0.271 363 L C -0.075 176.959 176.870 0.273 0.000 0.993 363 L CA -0.643 54.280 54.840 0.139 0.000 0.819 363 L CB 1.351 43.294 42.059 -0.193 0.000 1.294 363 L HN 0.792 nan 8.230 nan 0.000 0.414 364 A N 2.808 125.847 122.820 0.365 0.000 2.331 364 A HA 0.526 4.846 4.320 -0.000 0.000 0.320 364 A C -0.202 177.613 177.584 0.386 0.000 1.138 364 A CA -0.729 51.530 52.037 0.370 0.000 0.790 364 A CB 0.731 19.898 19.000 0.278 0.000 1.206 364 A HN 0.651 nan 8.150 nan 0.000 0.470 365 K N 2.856 123.430 120.400 0.291 0.000 2.419 365 K HA 0.049 4.369 4.320 -0.000 0.000 0.282 365 K C -0.208 176.327 176.600 -0.109 0.000 1.056 365 K CA 0.313 56.547 56.287 -0.089 0.000 1.035 365 K CB 0.155 32.579 32.500 -0.127 0.000 0.921 365 K HN 0.656 nan 8.250 nan 0.000 0.472 366 K N 4.961 125.272 120.400 -0.148 0.000 2.355 366 K HA 0.092 4.412 4.320 -0.000 0.000 0.270 366 K C -2.020 174.463 176.600 -0.194 0.000 1.003 366 K CA -1.336 54.880 56.287 -0.119 0.000 0.957 366 K CB 0.195 32.648 32.500 -0.077 0.000 0.939 366 K HN 0.519 nan 8.250 nan 0.000 0.482 367 P HA 0.000 nan 4.420 nan 0.000 0.216 367 P CA 0.000 62.988 63.100 -0.187 0.000 0.800 367 P CB 0.000 31.624 31.700 -0.126 0.000 0.726