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 1twh_1_C DATA FIRST_RESID 3 DATA SEQUENCE EEGPQVKIRE ASKDNVDFIL SNVDLAMANS LRRVMIAEIP TLAIDSVEVE DATA SEQUENCE TNTTVLADEF IAHRLGLIPL QSMDIEQLEY SRDCFCEDHC DKCSVVLTLQ DATA SEQUENCE AFGESESTTN VYSKDLVIVS NLMGRNIGHP IIQDKEGNGV LICKLRKGQE DATA SEQUENCE LKLTCVAKKG IAKEHAKWGP AAAIEFEYDP WNKLKHTDYW YEQDSAKEWP DATA SEQUENCE QSKNCEYEDP PNEGDPFDYK AQADTFYMNV ESVGSIPVDQ VVVRGIDTLQ DATA SEQUENCE KKVASILLAL TQMDQD 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.600 176.600 0.001 0.000 1.382 3 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 3 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 4 E N 1.062 121.263 120.200 0.002 0.000 3.388 4 E HA -0.184 4.166 4.350 0.000 0.000 0.340 4 E C 0.566 177.169 176.600 0.005 0.000 0.735 4 E CA 2.486 58.889 56.400 0.004 0.000 1.152 4 E CB 0.125 29.827 29.700 0.003 0.000 0.865 4 E HN 0.722 nan 8.360 nan 0.000 0.490 5 G N 3.863 112.668 108.800 0.007 0.000 2.358 5 G HA2 -0.154 3.806 3.960 0.000 0.000 0.198 5 G HA3 -0.154 3.806 3.960 0.000 0.000 0.198 5 G C -2.768 172.141 174.900 0.016 0.000 1.220 5 G CA -0.417 44.690 45.100 0.011 0.000 1.187 5 G HN 0.504 nan 8.290 nan 0.000 0.544 6 P HA 0.406 nan 4.420 nan 0.000 0.276 6 P C -0.599 176.715 177.300 0.025 0.000 1.253 6 P CA 0.131 63.250 63.100 0.030 0.000 0.766 6 P CB 1.132 32.850 31.700 0.031 0.000 0.845 7 Q N 1.634 121.453 119.800 0.032 0.000 2.257 7 Q HA 0.592 4.933 4.340 0.000 0.000 0.262 7 Q C -0.169 175.855 176.000 0.040 0.000 0.997 7 Q CA -0.803 55.016 55.803 0.026 0.000 0.873 7 Q CB 2.250 31.003 28.738 0.025 0.000 1.312 7 Q HN 0.161 nan 8.270 nan 0.000 0.450 8 V N 0.741 120.670 119.914 0.025 0.000 3.155 8 V HA 0.595 4.715 4.120 0.000 0.000 0.313 8 V C -0.245 175.878 176.094 0.048 0.000 1.162 8 V CA -0.776 61.543 62.300 0.031 0.000 1.048 8 V CB 2.353 34.144 31.823 -0.053 0.000 1.092 8 V HN 0.814 nan 8.190 nan 0.000 0.447 9 K N 1.292 121.742 120.400 0.084 0.000 3.564 9 K HA 0.200 4.521 4.320 0.000 0.000 0.154 9 K C -0.610 176.094 176.600 0.174 0.000 1.056 9 K CA -0.415 55.941 56.287 0.117 0.000 0.786 9 K CB 0.096 32.672 32.500 0.128 0.000 0.802 9 K HN 0.517 nan 8.250 nan 0.000 0.451 10 I N 1.387 122.047 120.570 0.151 0.000 3.173 10 I HA -0.236 3.934 4.170 0.000 0.000 0.323 10 I C 1.039 177.264 176.117 0.180 0.000 1.194 10 I CA 1.168 62.585 61.300 0.194 0.000 1.464 10 I CB 0.013 38.078 38.000 0.109 0.000 1.295 10 I HN 0.504 nan 8.210 nan 0.000 0.556 11 R N 1.747 122.368 120.500 0.201 0.000 2.544 11 R HA 0.333 4.673 4.340 0.000 0.000 0.303 11 R C 0.093 176.483 176.300 0.150 0.000 0.939 11 R CA -0.064 56.149 56.100 0.189 0.000 1.102 11 R CB 1.061 31.511 30.300 0.250 0.000 1.440 11 R HN 0.718 nan 8.270 nan 0.000 0.532 12 E N -0.513 119.772 120.200 0.142 0.000 2.409 12 E HA 0.683 5.033 4.350 0.000 0.000 0.280 12 E C -1.989 174.675 176.600 0.108 0.000 1.079 12 E CA -0.703 55.764 56.400 0.112 0.000 0.840 12 E CB 2.258 32.022 29.700 0.108 0.000 1.309 12 E HN 0.069 nan 8.360 nan 0.000 0.447 13 A N 0.968 123.837 122.820 0.083 0.000 2.599 13 A HA 0.747 5.067 4.320 0.000 0.000 0.294 13 A C -1.293 176.327 177.584 0.059 0.000 1.055 13 A CA 0.157 52.239 52.037 0.077 0.000 0.683 13 A CB 1.608 20.649 19.000 0.069 0.000 1.278 13 A HN 0.663 nan 8.150 nan 0.000 0.412 14 S N 0.096 115.829 115.700 0.055 0.000 2.656 14 S HA 0.461 4.931 4.470 0.000 0.000 0.265 14 S C -0.191 174.435 174.600 0.042 0.000 1.132 14 S CA -0.106 58.120 58.200 0.045 0.000 0.819 14 S CB 0.683 63.910 63.200 0.046 0.000 1.119 14 S HN 0.705 nan 8.310 nan 0.000 0.476 15 K N 0.192 120.613 120.400 0.035 0.000 2.366 15 K HA 0.112 4.432 4.320 0.000 0.000 0.198 15 K C 0.051 176.673 176.600 0.037 0.000 1.044 15 K CA 0.974 57.280 56.287 0.032 0.000 0.973 15 K CB -0.233 32.282 32.500 0.025 0.000 0.767 15 K HN 0.546 nan 8.250 nan 0.000 0.475 16 D N -0.492 119.933 120.400 0.041 0.000 2.489 16 D HA 0.151 4.791 4.640 0.000 0.000 0.231 16 D C -0.091 176.241 176.300 0.054 0.000 1.114 16 D CA 0.172 54.198 54.000 0.042 0.000 0.842 16 D CB 0.708 41.530 40.800 0.035 0.000 1.133 16 D HN 0.074 nan 8.370 nan 0.000 0.506 17 N N -0.722 118.016 118.700 0.063 0.000 2.825 17 N HA 0.430 5.170 4.740 0.000 0.000 0.253 17 N C -1.578 173.993 175.510 0.102 0.000 1.426 17 N CA -0.453 52.645 53.050 0.079 0.000 0.851 17 N CB 3.113 41.641 38.487 0.067 0.000 1.470 17 N HN -0.354 nan 8.380 nan 0.000 0.517 18 V N 1.195 121.195 119.914 0.143 0.000 2.716 18 V HA 0.120 4.240 4.120 0.000 0.000 0.284 18 V C -1.254 174.998 176.094 0.264 0.000 1.129 18 V CA -0.724 61.696 62.300 0.200 0.000 0.926 18 V CB 1.741 33.732 31.823 0.280 0.000 1.051 18 V HN 0.665 nan 8.190 nan 0.000 0.458 19 D N 4.658 125.186 120.400 0.213 0.000 2.175 19 D HA 0.705 5.345 4.640 0.000 0.000 0.248 19 D C -0.505 175.975 176.300 0.300 0.000 1.047 19 D CA -0.023 54.059 54.000 0.137 0.000 0.883 19 D CB 1.734 42.584 40.800 0.082 0.000 1.180 19 D HN 0.314 nan 8.370 nan 0.000 0.438 20 F N 0.377 120.358 119.950 0.052 0.000 2.950 20 F HA 0.646 5.173 4.527 0.000 0.000 0.327 20 F C -1.120 174.698 175.800 0.030 0.000 1.197 20 F CA -1.181 56.850 58.000 0.052 0.000 0.954 20 F CB 1.143 40.164 39.000 0.037 0.000 1.442 20 F HN 0.097 nan 8.300 nan 0.000 0.509 21 I N 2.417 123.215 120.570 0.381 0.000 2.534 21 I HA 0.367 4.538 4.170 0.000 0.000 0.288 21 I C -1.067 175.186 176.117 0.228 0.000 1.077 21 I CA -0.637 60.715 61.300 0.086 0.000 1.051 21 I CB 2.079 40.088 38.000 0.015 0.000 1.234 21 I HN 0.428 nan 8.210 nan 0.000 0.425 22 L N 5.106 126.438 121.223 0.182 0.000 2.399 22 L HA 0.661 5.001 4.340 0.000 0.000 0.266 22 L C -0.184 176.738 176.870 0.087 0.000 1.114 22 L CA -0.287 54.666 54.840 0.188 0.000 0.804 22 L CB 1.512 43.715 42.059 0.239 0.000 1.146 22 L HN 0.666 nan 8.230 nan 0.000 0.451 23 S N 0.327 116.071 115.700 0.073 0.000 2.542 23 S HA 0.241 4.711 4.470 0.000 0.000 0.276 23 S C -0.552 174.065 174.600 0.029 0.000 1.148 23 S CA -0.999 57.201 58.200 0.000 0.000 0.886 23 S CB 1.371 64.569 63.200 -0.004 0.000 1.109 23 S HN 0.703 nan 8.310 nan 0.000 0.458 24 N N 0.028 118.732 118.700 0.008 0.000 2.667 24 N HA -0.158 4.582 4.740 0.000 0.000 0.263 24 N C -0.533 175.008 175.510 0.051 0.000 1.038 24 N CA 1.069 54.133 53.050 0.022 0.000 0.749 24 N CB -1.317 37.181 38.487 0.018 0.000 0.892 24 N HN 0.986 nan 8.380 nan 0.000 0.546 25 V N -1.970 117.999 119.914 0.092 0.000 3.206 25 V HA 0.604 4.724 4.120 0.000 0.000 0.305 25 V C -0.331 175.853 176.094 0.151 0.000 1.257 25 V CA -1.194 61.172 62.300 0.109 0.000 1.057 25 V CB 2.096 33.995 31.823 0.127 0.000 1.075 25 V HN 0.168 nan 8.190 nan 0.000 0.443 26 D N 0.657 121.120 120.400 0.104 0.000 2.283 26 D HA 0.430 5.070 4.640 0.000 0.000 0.248 26 D C 0.885 177.241 176.300 0.092 0.000 1.072 26 D CA -0.685 53.383 54.000 0.112 0.000 0.929 26 D CB 1.200 42.034 40.800 0.057 0.000 1.182 26 D HN 0.534 nan 8.370 nan 0.000 0.433 27 L N 1.684 123.007 121.223 0.167 0.000 2.089 27 L HA -0.260 4.080 4.340 0.000 0.000 0.213 27 L C 1.932 178.746 176.870 -0.093 0.000 1.079 27 L CA 2.222 57.066 54.840 0.006 0.000 0.758 27 L CB -0.752 41.366 42.059 0.099 0.000 0.891 27 L HN 0.571 nan 8.230 nan 0.000 0.433 28 A N -0.785 122.022 122.820 -0.023 0.000 1.930 28 A HA -0.228 4.092 4.320 0.000 0.000 0.217 28 A C 2.362 179.919 177.584 -0.045 0.000 1.175 28 A CA 1.917 53.936 52.037 -0.031 0.000 0.627 28 A CB -0.638 18.355 19.000 -0.011 0.000 0.815 28 A HN 0.652 nan 8.150 nan 0.000 0.443 29 M N -0.215 119.360 119.600 -0.042 0.000 2.200 29 M HA 0.052 4.532 4.480 0.000 0.000 0.265 29 M C 2.111 178.370 176.300 -0.069 0.000 1.066 29 M CA 1.715 56.993 55.300 -0.037 0.000 1.127 29 M CB -0.249 32.341 32.600 -0.016 0.000 1.379 29 M HN 0.306 nan 8.290 nan 0.000 0.420 30 A N 0.876 123.591 122.820 -0.174 0.000 1.883 30 A HA -0.250 4.070 4.320 0.000 0.000 0.217 30 A C 1.955 179.516 177.584 -0.037 0.000 1.186 30 A CA 2.382 54.265 52.037 -0.256 0.000 0.624 30 A CB -1.351 17.021 19.000 -1.047 0.000 0.822 30 A HN 0.729 nan 8.150 nan 0.000 0.444 31 N N -0.382 118.281 118.700 -0.061 0.000 2.171 31 N HA -0.093 4.647 4.740 0.000 0.000 0.184 31 N C 1.795 177.267 175.510 -0.062 0.000 1.021 31 N CA 1.696 54.700 53.050 -0.078 0.000 0.854 31 N CB -0.267 38.135 38.487 -0.141 0.000 0.994 31 N HN 0.288 nan 8.380 nan 0.000 0.426 32 S N -0.055 115.617 115.700 -0.047 0.000 2.402 32 S HA -0.130 4.340 4.470 0.000 0.000 0.233 32 S C 1.662 176.260 174.600 -0.003 0.000 1.030 32 S CA 1.131 59.315 58.200 -0.028 0.000 1.003 32 S CB -0.396 62.792 63.200 -0.020 0.000 0.813 32 S HN 0.481 nan 8.310 nan 0.000 0.477 33 L N 1.882 123.115 121.223 0.016 0.000 2.068 33 L HA 0.147 4.487 4.340 0.000 0.000 0.204 33 L C 2.169 179.075 176.870 0.060 0.000 1.076 33 L CA 1.646 56.513 54.840 0.044 0.000 0.753 33 L CB -0.738 41.358 42.059 0.061 0.000 0.910 33 L HN 0.059 nan 8.230 nan 0.000 0.439 34 R N -0.186 120.358 120.500 0.074 0.000 2.153 34 R HA -0.228 4.112 4.340 0.000 0.000 0.252 34 R C 2.396 178.704 176.300 0.013 0.000 1.158 34 R CA 2.181 58.318 56.100 0.062 0.000 0.975 34 R CB -0.187 30.121 30.300 0.014 0.000 0.871 34 R HN 0.458 nan 8.270 nan 0.000 0.450 35 R N -0.731 119.762 120.500 -0.012 0.000 2.119 35 R HA -0.013 4.327 4.340 0.000 0.000 0.222 35 R C 2.262 178.565 176.300 0.005 0.000 1.088 35 R CA 1.006 57.095 56.100 -0.019 0.000 0.984 35 R CB -0.013 30.266 30.300 -0.034 0.000 0.884 35 R HN 0.090 nan 8.270 nan 0.000 0.447 36 V N 1.223 121.146 119.914 0.015 0.000 2.548 36 V HA -0.202 3.918 4.120 0.000 0.000 0.249 36 V C 2.218 178.333 176.094 0.035 0.000 1.055 36 V CA 1.528 63.841 62.300 0.021 0.000 1.065 36 V CB -0.265 31.571 31.823 0.022 0.000 0.681 36 V HN 0.316 nan 8.190 nan 0.000 0.462 37 M N -0.971 118.657 119.600 0.046 0.000 2.117 37 M HA -0.165 4.315 4.480 0.000 0.000 0.262 37 M C 2.175 178.507 176.300 0.054 0.000 1.065 37 M CA 2.023 57.358 55.300 0.058 0.000 1.114 37 M CB -0.439 32.209 32.600 0.081 0.000 1.361 37 M HN 0.251 nan 8.290 nan 0.000 0.408 38 I N -0.166 120.430 120.570 0.043 0.000 2.226 38 I HA -0.256 3.914 4.170 0.000 0.000 0.245 38 I C 2.392 178.535 176.117 0.043 0.000 1.100 38 I CA 1.468 62.791 61.300 0.039 0.000 1.374 38 I CB -0.148 37.865 38.000 0.022 0.000 1.057 38 I HN 0.261 nan 8.210 nan 0.000 0.413 39 A N -0.752 122.089 122.820 0.035 0.000 2.055 39 A HA 0.119 4.439 4.320 0.000 0.000 0.205 39 A C 1.570 179.179 177.584 0.041 0.000 1.235 39 A CA 0.163 52.222 52.037 0.037 0.000 0.822 39 A CB 0.089 19.101 19.000 0.020 0.000 0.903 39 A HN 0.354 nan 8.150 nan 0.000 0.473 40 E N -0.322 119.899 120.200 0.034 0.000 2.651 40 E HA 0.319 4.669 4.350 0.000 0.000 0.208 40 E C -0.862 175.761 176.600 0.038 0.000 0.997 40 E CA -0.244 56.175 56.400 0.030 0.000 1.020 40 E CB 0.619 30.329 29.700 0.016 0.000 1.052 40 E HN 0.479 nan 8.360 nan 0.000 0.465 41 I N 3.276 123.874 120.570 0.047 0.000 2.379 41 I HA 0.137 4.308 4.170 0.000 0.000 0.290 41 I C -2.222 173.923 176.117 0.048 0.000 1.063 41 I CA -2.025 59.302 61.300 0.045 0.000 1.351 41 I CB 0.608 38.638 38.000 0.050 0.000 1.410 41 I HN -0.235 nan 8.210 nan 0.000 0.505 42 P HA 0.182 nan 4.420 nan 0.000 0.269 42 P C -0.428 176.890 177.300 0.030 0.000 1.215 42 P CA 0.050 63.150 63.100 -0.000 0.000 0.780 42 P CB 0.849 32.517 31.700 -0.054 0.000 0.898 43 T N 0.749 115.349 114.554 0.076 0.000 2.739 43 T HA 0.520 4.870 4.350 0.000 0.000 0.303 43 T C -1.729 173.133 174.700 0.269 0.000 1.389 43 T CA -0.439 61.758 62.100 0.161 0.000 1.001 43 T CB 0.563 69.560 68.868 0.215 0.000 1.436 43 T HN 0.177 nan 8.240 nan 0.000 0.500 44 L N 1.752 123.102 121.223 0.212 0.000 2.334 44 L HA 0.970 5.310 4.340 0.000 0.000 0.273 44 L C -0.964 175.978 176.870 0.121 0.000 1.013 44 L CA -0.104 54.856 54.840 0.199 0.000 0.816 44 L CB 1.369 43.472 42.059 0.073 0.000 1.278 44 L HN 0.866 nan 8.230 nan 0.000 0.431 45 A N 4.139 126.996 122.820 0.061 0.000 2.594 45 A HA 0.592 4.912 4.320 0.000 0.000 0.296 45 A C -1.509 175.934 177.584 -0.234 0.000 1.056 45 A CA -0.584 51.316 52.037 -0.229 0.000 0.693 45 A CB 0.589 19.124 19.000 -0.775 0.000 1.278 45 A HN 0.543 nan 8.150 nan 0.000 0.408 46 I N 1.432 121.861 120.570 -0.235 0.000 2.533 46 I HA 0.237 4.407 4.170 0.000 0.000 0.284 46 I C 0.658 176.633 176.117 -0.237 0.000 1.109 46 I CA 0.967 62.162 61.300 -0.174 0.000 1.412 46 I CB 0.951 38.869 38.000 -0.137 0.000 1.396 46 I HN 0.719 nan 8.210 nan 0.000 0.543 47 D N 3.273 123.583 120.400 -0.149 0.000 2.620 47 D HA 0.213 4.853 4.640 0.000 0.000 0.260 47 D C -0.478 175.788 176.300 -0.057 0.000 1.367 47 D CA -0.029 53.893 54.000 -0.130 0.000 0.805 47 D CB 0.504 41.303 40.800 -0.002 0.000 1.096 47 D HN 0.342 nan 8.370 nan 0.000 0.488 48 S N -0.501 115.158 115.700 -0.068 0.000 2.535 48 S HA 0.652 5.122 4.470 0.000 0.000 0.272 48 S C -2.011 172.556 174.600 -0.055 0.000 1.149 48 S CA -0.534 57.636 58.200 -0.051 0.000 0.888 48 S CB 1.451 64.614 63.200 -0.060 0.000 1.110 48 S HN -0.083 nan 8.310 nan 0.000 0.463 49 V N 3.606 123.500 119.914 -0.033 0.000 2.711 49 V HA 0.504 4.624 4.120 0.000 0.000 0.304 49 V C -1.379 174.710 176.094 -0.009 0.000 1.097 49 V CA -0.682 61.603 62.300 -0.026 0.000 0.906 49 V CB 2.025 33.838 31.823 -0.018 0.000 1.015 49 V HN 0.902 nan 8.190 nan 0.000 0.427 50 E N 3.017 123.215 120.200 -0.003 0.000 2.183 50 E HA 0.674 5.024 4.350 0.000 0.000 0.271 50 E C -0.966 175.641 176.600 0.012 0.000 0.919 50 E CA -0.553 55.852 56.400 0.008 0.000 0.781 50 E CB 2.489 32.197 29.700 0.013 0.000 1.140 50 E HN 0.366 nan 8.360 nan 0.000 0.402 51 V N 3.165 123.088 119.914 0.015 0.000 2.357 51 V HA 0.113 4.233 4.120 0.000 0.000 0.284 51 V C 1.001 177.106 176.094 0.019 0.000 1.018 51 V CA -0.256 62.054 62.300 0.017 0.000 0.841 51 V CB 1.370 33.203 31.823 0.017 0.000 0.991 51 V HN 0.834 nan 8.190 nan 0.000 0.437 52 E N 3.463 123.675 120.200 0.021 0.000 2.060 52 E HA 0.003 4.353 4.350 0.000 0.000 0.189 52 E C 0.219 176.833 176.600 0.024 0.000 0.974 52 E CA 0.943 57.356 56.400 0.022 0.000 0.808 52 E CB 0.441 30.155 29.700 0.024 0.000 0.768 52 E HN 0.681 nan 8.360 nan 0.000 0.453 53 T N 0.016 114.587 114.554 0.027 0.000 2.933 53 T HA 0.369 4.719 4.350 0.000 0.000 0.305 53 T C -1.516 173.199 174.700 0.024 0.000 1.092 53 T CA -0.829 61.288 62.100 0.029 0.000 1.008 53 T CB 1.576 70.471 68.868 0.044 0.000 1.102 53 T HN 0.081 nan 8.240 nan 0.000 0.469 54 N N 0.853 119.561 118.700 0.013 0.000 2.976 54 N HA 0.207 4.947 4.740 0.000 0.000 0.249 54 N C -0.453 175.048 175.510 -0.014 0.000 1.258 54 N CA -0.375 52.675 53.050 -0.002 0.000 0.864 54 N CB 1.042 39.527 38.487 -0.003 0.000 1.551 54 N HN 0.455 nan 8.380 nan 0.000 0.607 55 T N 0.592 115.131 114.554 -0.025 0.000 3.092 55 T HA 0.149 4.499 4.350 0.000 0.000 0.258 55 T C 0.706 175.367 174.700 -0.065 0.000 1.031 55 T CA 0.051 62.128 62.100 -0.039 0.000 0.925 55 T CB -0.015 68.826 68.868 -0.045 0.000 1.036 55 T HN 0.448 nan 8.240 nan 0.000 0.544 56 T N 1.308 115.821 114.554 -0.068 0.000 2.709 56 T HA -0.003 4.347 4.350 0.000 0.000 0.345 56 T C 1.342 175.984 174.700 -0.096 0.000 1.086 56 T CA 0.322 62.372 62.100 -0.084 0.000 1.084 56 T CB 0.496 69.320 68.868 -0.073 0.000 1.000 56 T HN -0.037 nan 8.240 nan 0.000 0.549 57 V N 2.520 122.365 119.914 -0.115 0.000 3.633 57 V HA 0.310 4.430 4.120 0.000 0.000 0.283 57 V C 0.264 176.239 176.094 -0.198 0.000 1.305 57 V CA 0.590 62.812 62.300 -0.131 0.000 1.153 57 V CB -0.604 31.146 31.823 -0.121 0.000 0.950 57 V HN 0.442 nan 8.190 nan 0.000 0.432 58 L N -0.090 120.996 121.223 -0.227 0.000 2.319 58 L HA 0.774 5.114 4.340 0.000 0.000 0.267 58 L C 0.223 176.970 176.870 -0.205 0.000 1.011 58 L CA -0.591 54.037 54.840 -0.353 0.000 0.818 58 L CB 1.713 43.546 42.059 -0.378 0.000 1.316 58 L HN 0.091 nan 8.230 nan 0.000 0.432 59 A N 0.102 122.817 122.820 -0.175 0.000 2.286 59 A HA 0.271 4.591 4.320 0.000 0.000 0.286 59 A C 0.425 178.047 177.584 0.064 0.000 1.097 59 A CA -0.479 51.544 52.037 -0.023 0.000 0.821 59 A CB 0.401 19.410 19.000 0.015 0.000 1.076 59 A HN 0.834 nan 8.150 nan 0.000 0.490 60 D N 0.740 121.171 120.400 0.052 0.000 2.106 60 D HA -0.202 4.438 4.640 0.000 0.000 0.191 60 D C 1.837 178.196 176.300 0.097 0.000 0.997 60 D CA 1.925 55.962 54.000 0.061 0.000 0.834 60 D CB -0.181 40.642 40.800 0.039 0.000 0.956 60 D HN 0.823 nan 8.370 nan 0.000 0.448 61 E N 0.535 120.796 120.200 0.101 0.000 2.204 61 E HA -0.182 4.168 4.350 0.000 0.000 0.194 61 E C 2.211 178.916 176.600 0.175 0.000 0.989 61 E CA 0.503 56.965 56.400 0.103 0.000 0.824 61 E CB -0.876 28.858 29.700 0.058 0.000 0.756 61 E HN 0.423 nan 8.360 nan 0.000 0.477 62 F N 1.463 121.430 119.950 0.028 0.000 2.128 62 F HA -0.147 4.380 4.527 0.000 0.000 0.295 62 F C 2.223 178.061 175.800 0.064 0.000 1.100 62 F CA 0.681 58.713 58.000 0.054 0.000 1.260 62 F CB 0.113 39.130 39.000 0.028 0.000 1.009 62 F HN -0.141 nan 8.300 nan 0.000 0.476 63 I N 1.316 122.109 120.570 0.372 0.000 2.118 63 I HA -0.330 3.840 4.170 0.000 0.000 0.241 63 I C 2.848 179.034 176.117 0.115 0.000 1.070 63 I CA 1.642 63.073 61.300 0.219 0.000 1.327 63 I CB -2.166 35.905 38.000 0.118 0.000 1.034 63 I HN 0.245 nan 8.210 nan 0.000 0.405 64 A N -0.144 122.733 122.820 0.096 0.000 1.940 64 A HA -0.271 4.049 4.320 0.000 0.000 0.219 64 A C 2.398 180.005 177.584 0.037 0.000 1.176 64 A CA 1.931 53.995 52.037 0.045 0.000 0.631 64 A CB -1.169 17.858 19.000 0.045 0.000 0.814 64 A HN 0.637 nan 8.150 nan 0.000 0.446 65 H N -0.510 118.530 119.070 -0.050 0.000 2.357 65 H HA -0.038 4.519 4.556 0.000 0.000 0.301 65 H C 2.295 177.563 175.328 -0.099 0.000 1.082 65 H CA 1.432 57.428 56.048 -0.086 0.000 1.342 65 H CB -0.079 29.621 29.762 -0.104 0.000 1.389 65 H HN 0.446 nan 8.280 nan 0.000 0.511 66 R N 0.254 120.632 120.500 -0.203 0.000 2.091 66 R HA -0.137 4.203 4.340 0.000 0.000 0.238 66 R C 2.821 179.016 176.300 -0.175 0.000 1.136 66 R CA 1.467 57.419 56.100 -0.247 0.000 0.959 66 R CB -0.251 29.997 30.300 -0.085 0.000 0.856 66 R HN 0.318 nan 8.270 nan 0.000 0.437 67 L N -0.548 120.615 121.223 -0.101 0.000 2.021 67 L HA -0.205 4.135 4.340 0.000 0.000 0.215 67 L C 2.511 179.290 176.870 -0.152 0.000 1.074 67 L CA 1.690 56.472 54.840 -0.098 0.000 0.760 67 L CB -0.791 41.230 42.059 -0.065 0.000 0.889 67 L HN 0.400 nan 8.230 nan 0.000 0.433 68 G N -0.599 108.083 108.800 -0.197 0.000 2.534 68 G HA2 -0.084 3.876 3.960 0.000 0.000 0.217 68 G HA3 -0.084 3.876 3.960 0.000 0.000 0.217 68 G C 1.498 176.227 174.900 -0.285 0.000 1.128 68 G CA 0.160 45.090 45.100 -0.283 0.000 0.784 68 G HN 0.291 nan 8.290 nan 0.000 0.542 69 L N 0.722 121.787 121.223 -0.264 0.000 2.492 69 L HA 0.189 4.529 4.340 0.000 0.000 0.223 69 L C 0.332 177.117 176.870 -0.142 0.000 1.132 69 L CA -0.284 54.428 54.840 -0.212 0.000 0.850 69 L CB -0.205 41.710 42.059 -0.239 0.000 0.966 69 L HN 0.032 nan 8.230 nan 0.000 0.454 70 I N 2.070 122.566 120.570 -0.124 0.000 2.471 70 I HA 0.147 4.317 4.170 0.000 0.000 0.286 70 I C -1.982 174.096 176.117 -0.065 0.000 1.079 70 I CA -3.048 58.208 61.300 -0.073 0.000 1.398 70 I CB -0.138 37.828 38.000 -0.057 0.000 1.403 70 I HN -0.156 nan 8.210 nan 0.000 0.530 71 P HA 0.365 nan 4.420 nan 0.000 0.276 71 P C -0.688 176.607 177.300 -0.008 0.000 1.230 71 P CA -0.234 62.851 63.100 -0.025 0.000 0.776 71 P CB 1.000 32.697 31.700 -0.006 0.000 0.888 72 L N 1.437 122.658 121.223 -0.004 0.000 2.323 72 L HA 0.428 4.768 4.340 0.000 0.000 0.265 72 L C 0.568 177.457 176.870 0.032 0.000 1.012 72 L CA -1.363 53.484 54.840 0.013 0.000 0.820 72 L CB 1.813 43.867 42.059 -0.009 0.000 1.334 72 L HN 0.285 nan 8.230 nan 0.000 0.427 73 Q N 0.469 120.301 119.800 0.053 0.000 2.386 73 Q HA 0.065 4.405 4.340 0.000 0.000 0.282 73 Q C -0.179 175.844 176.000 0.039 0.000 1.050 73 Q CA 0.745 56.587 55.803 0.065 0.000 0.918 73 Q CB 0.883 29.699 28.738 0.130 0.000 1.266 73 Q HN 0.613 nan 8.270 nan 0.000 0.423 74 S N 2.628 118.353 115.700 0.040 0.000 2.998 74 S HA 0.047 4.518 4.470 0.000 0.000 0.256 74 S C 0.476 175.090 174.600 0.023 0.000 0.970 74 S CA 0.050 58.268 58.200 0.030 0.000 1.238 74 S CB -0.048 63.178 63.200 0.043 0.000 1.170 74 S HN 0.785 nan 8.310 nan 0.000 0.663 75 M N 2.064 121.681 119.600 0.028 0.000 2.175 75 M HA 0.085 4.565 4.480 0.000 0.000 0.264 75 M C -0.278 176.029 176.300 0.012 0.000 1.063 75 M CA 1.824 57.138 55.300 0.023 0.000 1.119 75 M CB -0.034 32.584 32.600 0.031 0.000 1.377 75 M HN -0.151 nan 8.290 nan 0.000 0.415 76 D N 0.458 120.864 120.400 0.010 0.000 3.168 76 D HA 0.149 4.789 4.640 0.000 0.000 0.255 76 D C 0.542 176.830 176.300 -0.020 0.000 1.314 76 D CA 0.159 54.158 54.000 -0.002 0.000 0.900 76 D CB -0.001 40.800 40.800 0.002 0.000 1.072 76 D HN 0.382 nan 8.370 nan 0.000 0.487 77 I N -0.255 120.299 120.570 -0.026 0.000 4.057 77 I HA 0.052 4.222 4.170 0.000 0.000 0.334 77 I C 1.288 177.357 176.117 -0.081 0.000 1.308 77 I CA 0.394 61.664 61.300 -0.051 0.000 1.125 77 I CB 0.308 38.283 38.000 -0.041 0.000 1.034 77 I HN -0.133 nan 8.210 nan 0.000 0.401 78 E N 0.086 120.252 120.200 -0.057 0.000 2.516 78 E HA -0.122 4.228 4.350 0.000 0.000 0.199 78 E C 1.233 177.796 176.600 -0.062 0.000 1.069 78 E CA 0.414 56.773 56.400 -0.069 0.000 0.876 78 E CB -0.004 29.672 29.700 -0.040 0.000 0.843 78 E HN 0.598 nan 8.360 nan 0.000 0.530 79 Q N 0.047 119.817 119.800 -0.051 0.000 2.194 79 Q HA 0.154 4.494 4.340 0.000 0.000 0.214 79 Q C -0.690 175.287 176.000 -0.039 0.000 0.838 79 Q CA -0.301 55.483 55.803 -0.033 0.000 0.972 79 Q CB 0.761 29.488 28.738 -0.018 0.000 1.131 79 Q HN 0.066 nan 8.270 nan 0.000 0.498 80 L N 1.251 122.436 121.223 -0.064 0.000 2.307 80 L HA 0.351 4.691 4.340 0.000 0.000 0.284 80 L C -0.470 176.336 176.870 -0.107 0.000 1.023 80 L CA -0.320 54.480 54.840 -0.066 0.000 0.810 80 L CB 1.292 43.306 42.059 -0.076 0.000 1.231 80 L HN -0.116 nan 8.230 nan 0.000 0.423 81 E N 3.392 123.554 120.200 -0.064 0.000 2.313 81 E HA 0.115 4.465 4.350 0.000 0.000 0.272 81 E C -1.047 175.513 176.600 -0.067 0.000 1.038 81 E CA -0.386 55.982 56.400 -0.055 0.000 0.863 81 E CB 0.653 30.354 29.700 0.003 0.000 1.060 81 E HN 0.461 nan 8.360 nan 0.000 0.402 82 Y N 1.207 121.480 120.300 -0.046 0.000 2.805 82 Y HA -0.149 4.401 4.550 0.000 0.000 0.331 82 Y C 1.981 177.846 175.900 -0.058 0.000 1.241 82 Y CA 0.472 58.533 58.100 -0.064 0.000 1.546 82 Y CB 0.335 38.740 38.460 -0.091 0.000 1.248 82 Y HN 0.520 nan 8.280 nan 0.000 0.559 83 S N 2.628 118.412 115.700 0.141 0.000 2.423 83 S HA -0.247 4.223 4.470 0.000 0.000 0.238 83 S C 2.117 176.729 174.600 0.020 0.000 1.028 83 S CA 1.899 60.142 58.200 0.073 0.000 1.000 83 S CB -0.158 63.094 63.200 0.087 0.000 0.797 83 S HN 0.782 nan 8.310 nan 0.000 0.487 84 R N -0.385 120.116 120.500 0.003 0.000 2.254 84 R HA 0.133 4.473 4.340 0.000 0.000 0.195 84 R C 0.625 176.857 176.300 -0.113 0.000 0.957 84 R CA 1.002 57.066 56.100 -0.060 0.000 1.024 84 R CB -0.347 29.906 30.300 -0.077 0.000 0.952 84 R HN 0.195 nan 8.270 nan 0.000 0.484 85 D N 1.426 121.772 120.400 -0.090 0.000 2.363 85 D HA -0.017 4.623 4.640 0.000 0.000 0.220 85 D C 0.558 176.664 176.300 -0.324 0.000 0.994 85 D CA 0.377 54.275 54.000 -0.170 0.000 0.890 85 D CB 0.160 40.937 40.800 -0.039 0.000 0.906 85 D HN 0.325 nan 8.370 nan 0.000 0.530 86 C N -0.564 118.606 119.300 -0.217 0.000 2.401 86 C HA 0.408 4.868 4.460 0.000 0.000 0.365 86 C C 1.257 176.125 174.990 -0.202 0.000 1.250 86 C CA -0.799 58.117 59.018 -0.171 0.000 2.131 86 C CB -0.534 27.208 27.740 0.005 0.000 2.445 86 C HN 0.123 nan 8.230 nan 0.000 0.550 87 F N 2.606 122.565 119.950 0.015 0.000 2.731 87 F HA 0.173 4.700 4.527 0.000 0.000 0.304 87 F C 1.908 177.710 175.800 0.003 0.000 1.133 87 F CA -0.326 57.679 58.000 0.009 0.000 1.380 87 F CB -0.481 38.523 39.000 0.006 0.000 1.079 87 F HN 0.888 nan 8.300 nan 0.000 0.550 88 C N -0.359 119.021 119.300 0.133 0.000 2.580 88 C HA 0.327 4.787 4.460 0.000 0.000 0.371 88 C C 0.497 175.509 174.990 0.036 0.000 1.308 88 C CA -1.020 58.037 59.018 0.065 0.000 2.428 88 C CB 0.646 28.403 27.740 0.029 0.000 2.529 88 C HN 0.508 nan 8.230 nan 0.000 0.657 89 E N 1.500 121.705 120.200 0.008 0.000 2.259 89 E HA 0.231 4.581 4.350 0.000 0.000 0.281 89 E C 0.433 177.026 176.600 -0.012 0.000 1.027 89 E CA 0.126 56.529 56.400 0.005 0.000 0.838 89 E CB 0.630 30.327 29.700 -0.005 0.000 1.066 89 E HN 0.907 nan 8.360 nan 0.000 0.401 90 D N 1.502 121.908 120.400 0.010 0.000 4.372 90 D HA -0.292 4.348 4.640 0.000 0.000 0.169 90 D C -0.411 175.927 176.300 0.065 0.000 0.680 90 D CA 2.509 56.529 54.000 0.034 0.000 1.152 90 D CB -0.899 39.916 40.800 0.025 0.000 0.585 90 D HN 0.846 nan 8.370 nan 0.000 0.493 91 H N -0.076 119.007 119.070 0.022 0.000 2.941 91 H HA 0.693 5.249 4.556 0.000 0.000 0.344 91 H C 0.529 175.871 175.328 0.023 0.000 1.235 91 H CA -0.126 55.936 56.048 0.023 0.000 1.149 91 H CB 1.436 31.212 29.762 0.024 0.000 1.885 91 H HN 0.945 nan 8.280 nan 0.000 0.558 92 C N -0.867 118.479 119.300 0.077 0.000 3.230 92 C HA 0.276 4.736 4.460 0.000 0.000 0.359 92 C C 0.176 175.219 174.990 0.088 0.000 2.377 92 C CA -0.204 58.835 59.018 0.036 0.000 1.124 92 C CB 0.563 28.305 27.740 0.003 0.000 2.697 92 C HN 0.874 nan 8.230 nan 0.000 0.403 93 D N 0.070 120.501 120.400 0.052 0.000 2.350 93 D HA 0.123 4.763 4.640 0.000 0.000 0.213 93 D C 1.281 177.604 176.300 0.038 0.000 1.031 93 D CA 0.592 54.620 54.000 0.046 0.000 0.861 93 D CB 0.149 40.968 40.800 0.031 0.000 0.926 93 D HN 0.486 nan 8.370 nan 0.000 0.520 94 K N -0.274 120.151 120.400 0.041 0.000 2.367 94 K HA 0.058 4.378 4.320 0.000 0.000 0.194 94 K C 1.301 177.917 176.600 0.028 0.000 1.027 94 K CA 0.206 56.513 56.287 0.033 0.000 1.075 94 K CB 0.585 33.109 32.500 0.039 0.000 0.845 94 K HN 0.144 nan 8.250 nan 0.000 0.529 95 C N -1.067 118.259 119.300 0.043 0.000 3.226 95 C HA 0.434 4.895 4.460 0.000 0.000 0.258 95 C C -0.056 174.971 174.990 0.062 0.000 1.688 95 C CA -0.899 58.146 59.018 0.045 0.000 1.774 95 C CB -0.917 26.859 27.740 0.061 0.000 3.167 95 C HN 0.105 nan 8.230 nan 0.000 0.509 96 S N -0.325 115.409 115.700 0.057 0.000 2.546 96 S HA 0.491 4.961 4.470 0.000 0.000 0.303 96 S C -1.280 173.339 174.600 0.032 0.000 1.067 96 S CA -0.225 58.008 58.200 0.056 0.000 0.944 96 S CB 0.256 63.529 63.200 0.122 0.000 1.155 96 S HN 0.453 nan 8.310 nan 0.000 0.449 97 V N 3.603 123.516 119.914 -0.002 0.000 2.509 97 V HA 0.611 4.731 4.120 0.000 0.000 0.284 97 V C 0.008 176.083 176.094 -0.031 0.000 1.047 97 V CA -0.523 61.766 62.300 -0.019 0.000 0.952 97 V CB 1.666 33.463 31.823 -0.043 0.000 0.988 97 V HN 0.824 nan 8.190 nan 0.000 0.469 98 V N 6.270 126.172 119.914 -0.020 0.000 2.417 98 V HA 0.514 4.634 4.120 0.000 0.000 0.291 98 V C -0.345 175.736 176.094 -0.022 0.000 1.024 98 V CA -0.476 61.805 62.300 -0.032 0.000 0.861 98 V CB 1.481 33.306 31.823 0.003 0.000 0.985 98 V HN 0.595 nan 8.190 nan 0.000 0.436 99 L N 3.844 125.050 121.223 -0.028 0.000 2.330 99 L HA 0.797 5.137 4.340 0.000 0.000 0.271 99 L C 0.297 177.164 176.870 -0.005 0.000 1.013 99 L CA 0.089 54.921 54.840 -0.014 0.000 0.816 99 L CB 2.273 44.321 42.059 -0.018 0.000 1.287 99 L HN 0.608 nan 8.230 nan 0.000 0.435 100 T N 1.535 116.093 114.554 0.007 0.000 2.916 100 T HA 0.759 5.109 4.350 0.000 0.000 0.292 100 T C -1.656 173.054 174.700 0.018 0.000 1.055 100 T CA -0.423 61.684 62.100 0.012 0.000 1.009 100 T CB 1.878 70.756 68.868 0.017 0.000 1.118 100 T HN 0.353 nan 8.240 nan 0.000 0.497 101 L N 2.882 124.118 121.223 0.020 0.000 2.439 101 L HA 0.507 4.847 4.340 0.000 0.000 0.270 101 L C -1.406 175.485 176.870 0.035 0.000 0.972 101 L CA -0.205 54.652 54.840 0.028 0.000 0.836 101 L CB 1.625 43.698 42.059 0.023 0.000 1.255 101 L HN 0.600 nan 8.230 nan 0.000 0.404 102 Q N 4.507 124.334 119.800 0.045 0.000 2.372 102 Q HA 0.924 5.264 4.340 0.000 0.000 0.273 102 Q C -1.383 174.663 176.000 0.076 0.000 1.078 102 Q CA -1.061 54.777 55.803 0.059 0.000 0.806 102 Q CB 2.752 31.523 28.738 0.055 0.000 1.332 102 Q HN 0.726 nan 8.270 nan 0.000 0.435 103 A N 2.074 124.954 122.820 0.100 0.000 2.517 103 A HA 0.835 5.155 4.320 0.000 0.000 0.297 103 A C -1.981 175.717 177.584 0.190 0.000 1.050 103 A CA -0.532 51.579 52.037 0.123 0.000 0.694 103 A CB 1.518 20.561 19.000 0.071 0.000 1.277 103 A HN 0.665 nan 8.150 nan 0.000 0.400 104 F N 1.003 120.957 119.950 0.007 0.000 2.631 104 F HA 0.691 5.218 4.527 0.000 0.000 0.308 104 F C 0.194 175.997 175.800 0.005 0.000 1.097 104 F CA -0.079 57.923 58.000 0.004 0.000 0.952 104 F CB 2.020 41.023 39.000 0.005 0.000 1.307 104 F HN 0.838 nan 8.300 nan 0.000 0.450 105 G N 2.917 111.388 108.800 -0.549 0.000 2.468 105 G HA2 0.400 4.360 3.960 0.000 0.000 0.320 105 G HA3 0.400 4.360 3.960 0.000 0.000 0.320 105 G C -0.373 174.472 174.900 -0.092 0.000 1.137 105 G CA -0.201 44.757 45.100 -0.237 0.000 0.984 105 G HN 0.750 nan 8.290 nan 0.000 0.462 106 E N 1.773 122.058 120.200 0.141 0.000 2.132 106 E HA 0.041 4.391 4.350 0.000 0.000 0.193 106 E C 1.993 178.665 176.600 0.120 0.000 0.951 106 E CA 0.479 57.031 56.400 0.253 0.000 0.843 106 E CB 0.199 30.034 29.700 0.226 0.000 0.807 106 E HN 0.539 nan 8.360 nan 0.000 0.467 107 S N 0.503 116.246 115.700 0.072 0.000 2.572 107 S HA 0.016 4.486 4.470 0.000 0.000 0.267 107 S C 1.041 175.652 174.600 0.018 0.000 1.361 107 S CA -0.313 57.912 58.200 0.042 0.000 1.009 107 S CB 0.898 64.119 63.200 0.036 0.000 0.888 107 S HN 0.129 nan 8.310 nan 0.000 0.553 108 E N 0.855 121.063 120.200 0.014 0.000 2.086 108 E HA -0.008 4.342 4.350 0.000 0.000 0.190 108 E C 1.302 177.899 176.600 -0.005 0.000 0.975 108 E CA 0.923 57.325 56.400 0.004 0.000 0.813 108 E CB -0.180 29.525 29.700 0.008 0.000 0.768 108 E HN 0.844 nan 8.360 nan 0.000 0.457 109 S N -0.410 115.290 115.700 0.001 0.000 2.640 109 S HA 0.220 4.690 4.470 0.000 0.000 0.262 109 S C 0.448 175.044 174.600 -0.007 0.000 1.232 109 S CA -0.552 57.647 58.200 -0.002 0.000 0.988 109 S CB 1.277 64.481 63.200 0.006 0.000 1.034 109 S HN -0.110 nan 8.310 nan 0.000 0.569 110 T N 1.302 115.851 114.554 -0.008 0.000 2.867 110 T HA 0.540 4.890 4.350 0.000 0.000 0.282 110 T C -0.655 174.040 174.700 -0.009 0.000 1.000 110 T CA -0.326 61.761 62.100 -0.021 0.000 1.042 110 T CB 1.086 69.940 68.868 -0.024 0.000 0.973 110 T HN 0.676 nan 8.240 nan 0.000 0.465 111 T N 4.504 119.045 114.554 -0.023 0.000 2.756 111 T HA 0.348 4.698 4.350 0.000 0.000 0.290 111 T C 0.239 174.933 174.700 -0.010 0.000 0.985 111 T CA -0.659 61.440 62.100 -0.001 0.000 0.955 111 T CB 0.247 69.108 68.868 -0.011 0.000 0.930 111 T HN 0.506 nan 8.240 nan 0.000 0.451 112 N N 1.233 119.944 118.700 0.018 0.000 2.493 112 N HA 0.508 5.248 4.740 0.000 0.000 0.275 112 N C -0.827 174.627 175.510 -0.093 0.000 1.186 112 N CA -0.781 52.212 53.050 -0.094 0.000 0.978 112 N CB 1.101 39.486 38.487 -0.170 0.000 1.184 112 N HN 0.242 nan 8.380 nan 0.000 0.487 113 V N 2.359 122.142 119.914 -0.218 0.000 2.378 113 V HA 0.332 4.452 4.120 0.000 0.000 0.288 113 V C -0.960 175.023 176.094 -0.186 0.000 1.016 113 V CA -0.486 61.751 62.300 -0.105 0.000 0.840 113 V CB -0.080 31.704 31.823 -0.065 0.000 0.994 113 V HN 0.568 nan 8.190 nan 0.000 0.431 114 Y N 1.752 122.058 120.300 0.011 0.000 2.654 114 Y HA 0.351 4.901 4.550 0.000 0.000 0.327 114 Y C 1.701 177.605 175.900 0.007 0.000 1.122 114 Y CA -0.188 57.917 58.100 0.008 0.000 1.227 114 Y CB 1.733 40.198 38.460 0.008 0.000 1.370 114 Y HN 0.576 nan 8.280 nan 0.000 0.528 115 S N -0.425 115.374 115.700 0.165 0.000 2.446 115 S HA -0.120 4.350 4.470 0.000 0.000 0.225 115 S C 1.571 176.221 174.600 0.084 0.000 1.016 115 S CA 0.817 59.071 58.200 0.090 0.000 0.943 115 S CB -0.504 62.731 63.200 0.059 0.000 0.786 115 S HN 0.731 nan 8.310 nan 0.000 0.508 116 K N 1.452 121.907 120.400 0.091 0.000 2.293 116 K HA -0.172 4.148 4.320 0.000 0.000 0.204 116 K C 0.546 177.182 176.600 0.061 0.000 1.045 116 K CA 1.845 58.165 56.287 0.055 0.000 0.933 116 K CB -0.576 31.933 32.500 0.014 0.000 0.736 116 K HN 0.182 nan 8.250 nan 0.000 0.463 117 D N 0.753 121.206 120.400 0.087 0.000 2.378 117 D HA 0.047 4.687 4.640 0.000 0.000 0.227 117 D C -0.026 176.308 176.300 0.057 0.000 1.012 117 D CA 0.488 54.534 54.000 0.076 0.000 0.905 117 D CB -0.021 40.835 40.800 0.093 0.000 0.895 117 D HN 0.248 nan 8.370 nan 0.000 0.532 118 L N 0.967 122.221 121.223 0.053 0.000 2.290 118 L HA 0.204 4.544 4.340 0.000 0.000 0.284 118 L C -0.212 176.684 176.870 0.044 0.000 1.078 118 L CA -0.657 54.208 54.840 0.041 0.000 0.815 118 L CB 1.522 43.599 42.059 0.032 0.000 1.162 118 L HN -0.241 nan 8.230 nan 0.000 0.435 119 V N 4.060 123.996 119.914 0.036 0.000 2.350 119 V HA 0.318 4.438 4.120 0.000 0.000 0.276 119 V C 0.312 176.422 176.094 0.027 0.000 1.028 119 V CA -0.767 61.555 62.300 0.037 0.000 0.860 119 V CB 0.877 32.719 31.823 0.032 0.000 0.990 119 V HN 0.442 nan 8.190 nan 0.000 0.453 120 I N 4.244 124.830 120.570 0.027 0.000 2.692 120 I HA 0.115 4.285 4.170 0.000 0.000 0.284 120 I C 0.732 176.856 176.117 0.012 0.000 1.159 120 I CA 0.720 62.023 61.300 0.005 0.000 1.423 120 I CB 1.033 39.024 38.000 -0.015 0.000 1.380 120 I HN 0.413 nan 8.210 nan 0.000 0.580 121 V N 4.487 124.406 119.914 0.009 0.000 3.047 121 V HA 0.213 4.333 4.120 0.000 0.000 0.374 121 V C -0.275 175.831 176.094 0.021 0.000 1.399 121 V CA 0.033 62.343 62.300 0.017 0.000 1.251 121 V CB -0.299 31.536 31.823 0.020 0.000 1.228 121 V HN 0.889 nan 8.190 nan 0.000 0.589 122 S N -0.765 114.943 115.700 0.014 0.000 2.625 122 S HA 0.536 5.006 4.470 0.000 0.000 0.271 122 S C -0.928 173.678 174.600 0.011 0.000 1.161 122 S CA -0.748 57.465 58.200 0.021 0.000 0.820 122 S CB 2.053 65.271 63.200 0.030 0.000 1.137 122 S HN 0.208 nan 8.310 nan 0.000 0.470 123 N N 1.070 119.779 118.700 0.014 0.000 2.399 123 N HA 0.219 4.959 4.740 0.000 0.000 0.259 123 N C 0.587 176.096 175.510 -0.001 0.000 1.160 123 N CA -0.571 52.484 53.050 0.008 0.000 0.946 123 N CB -0.238 38.256 38.487 0.012 0.000 1.156 123 N HN 0.679 nan 8.380 nan 0.000 0.489 124 L N 3.097 124.312 121.223 -0.013 0.000 2.675 124 L HA 0.002 4.342 4.340 0.000 0.000 0.238 124 L C 0.656 177.522 176.870 -0.008 0.000 1.155 124 L CA -0.065 54.761 54.840 -0.023 0.000 0.881 124 L CB -0.814 41.215 42.059 -0.049 0.000 1.008 124 L HN 0.630 nan 8.230 nan 0.000 0.443 125 M N -0.337 119.264 119.600 0.003 0.000 2.237 125 M HA -0.245 4.235 4.480 0.000 0.000 0.198 125 M C 1.187 177.492 176.300 0.009 0.000 0.321 125 M CA 1.070 56.374 55.300 0.006 0.000 0.398 125 M CB -3.048 29.555 32.600 0.006 0.000 1.251 125 M HN 0.540 nan 8.290 nan 0.000 0.921 126 G N 0.930 109.738 108.800 0.014 0.000 2.337 126 G HA2 -0.327 3.633 3.960 0.000 0.000 0.290 126 G HA3 -0.327 3.633 3.960 0.000 0.000 0.290 126 G C 0.404 175.317 174.900 0.022 0.000 1.003 126 G CA 1.008 46.123 45.100 0.025 0.000 0.825 126 G HN 0.831 nan 8.290 nan 0.000 0.509 127 R N -0.343 120.163 120.500 0.010 0.000 2.316 127 R HA 0.301 4.641 4.340 0.000 0.000 0.314 127 R C 0.073 176.377 176.300 0.006 0.000 1.069 127 R CA -0.673 55.430 56.100 0.005 0.000 0.959 127 R CB 0.480 30.776 30.300 -0.007 0.000 0.987 127 R HN 0.143 nan 8.270 nan 0.000 0.446 128 N N 5.311 124.030 118.700 0.032 0.000 2.421 128 N HA 0.082 4.822 4.740 0.000 0.000 0.260 128 N C -0.604 174.926 175.510 0.033 0.000 1.173 128 N CA -0.299 52.797 53.050 0.077 0.000 0.960 128 N CB 0.258 38.797 38.487 0.087 0.000 1.273 128 N HN 0.671 nan 8.380 nan 0.000 0.497 129 I N -0.752 119.785 120.570 -0.055 0.000 3.004 129 I HA 0.688 4.858 4.170 0.000 0.000 0.305 129 I C 0.652 176.626 176.117 -0.238 0.000 1.312 129 I CA -0.315 60.928 61.300 -0.095 0.000 0.992 129 I CB 1.488 39.453 38.000 -0.058 0.000 1.282 129 I HN 0.511 nan 8.210 nan 0.000 0.449 130 G N 3.022 111.733 108.800 -0.148 0.000 2.232 130 G HA2 -0.169 3.791 3.960 0.000 0.000 0.226 130 G HA3 -0.169 3.791 3.960 0.000 0.000 0.226 130 G C 0.117 174.961 174.900 -0.093 0.000 0.996 130 G CA 0.124 45.134 45.100 -0.151 0.000 0.626 130 G HN 0.995 nan 8.290 nan 0.000 0.509 131 H N 1.648 120.720 119.070 0.004 0.000 2.548 131 H HA 0.356 4.912 4.556 0.000 0.000 0.331 131 H C -2.266 173.063 175.328 0.002 0.000 1.093 131 H CA -1.678 54.373 56.048 0.004 0.000 1.367 131 H CB 1.013 30.778 29.762 0.005 0.000 1.455 131 H HN 0.056 nan 8.280 nan 0.000 0.519 132 P HA -0.120 nan 4.420 nan 0.000 0.257 132 P C 0.146 177.487 177.300 0.068 0.000 1.162 132 P CA 0.406 63.548 63.100 0.070 0.000 0.762 132 P CB 0.172 31.906 31.700 0.056 0.000 0.753 133 I N 5.444 126.044 120.570 0.050 0.000 2.588 133 I HA 0.140 4.310 4.170 0.000 0.000 0.283 133 I C 0.709 176.841 176.117 0.026 0.000 1.119 133 I CA 0.256 61.578 61.300 0.037 0.000 1.419 133 I CB -0.081 37.938 38.000 0.032 0.000 1.394 133 I HN 0.243 nan 8.210 nan 0.000 0.562 134 I N 6.408 126.988 120.570 0.015 0.000 2.498 134 I HA 0.292 4.462 4.170 0.000 0.000 0.290 134 I C 0.399 176.519 176.117 0.005 0.000 1.032 134 I CA -0.277 61.028 61.300 0.008 0.000 1.073 134 I CB 1.914 39.913 38.000 -0.000 0.000 1.251 134 I HN 0.629 nan 8.210 nan 0.000 0.426 135 Q N 2.290 122.095 119.800 0.008 0.000 2.081 135 Q HA 0.068 4.408 4.340 0.000 0.000 0.220 135 Q C -0.275 175.728 176.000 0.005 0.000 0.775 135 Q CA -0.251 55.556 55.803 0.007 0.000 0.983 135 Q CB 1.549 30.295 28.738 0.013 0.000 1.188 135 Q HN 0.746 nan 8.270 nan 0.000 0.458 136 D N 0.376 120.778 120.400 0.003 0.000 2.255 136 D HA 0.066 4.706 4.640 0.000 0.000 0.249 136 D C 0.552 176.845 176.300 -0.012 0.000 1.078 136 D CA -0.197 53.803 54.000 -0.001 0.000 0.896 136 D CB 1.808 42.610 40.800 0.004 0.000 1.194 136 D HN -0.199 nan 8.370 nan 0.000 0.429 137 K N 0.734 121.128 120.400 -0.009 0.000 2.163 137 K HA -0.223 4.097 4.320 0.000 0.000 0.210 137 K C 1.269 177.853 176.600 -0.026 0.000 1.048 137 K CA 1.752 58.031 56.287 -0.014 0.000 0.928 137 K CB 0.180 32.675 32.500 -0.009 0.000 0.716 137 K HN 0.473 nan 8.250 nan 0.000 0.459 138 E N -1.416 118.762 120.200 -0.038 0.000 2.474 138 E HA 0.061 4.411 4.350 0.000 0.000 0.195 138 E C 0.758 177.308 176.600 -0.084 0.000 1.039 138 E CA 0.644 57.008 56.400 -0.061 0.000 0.881 138 E CB 0.789 30.441 29.700 -0.079 0.000 0.970 138 E HN 0.479 nan 8.360 nan 0.000 0.486 139 G N 2.774 111.535 108.800 -0.066 0.000 2.283 139 G HA2 -0.312 3.649 3.960 0.000 0.000 0.280 139 G HA3 -0.312 3.649 3.960 0.000 0.000 0.280 139 G C 0.776 175.614 174.900 -0.102 0.000 1.029 139 G CA 0.731 45.789 45.100 -0.069 0.000 0.840 139 G HN 0.188 nan 8.290 nan 0.000 0.505 140 N N 0.566 119.178 118.700 -0.147 0.000 2.300 140 N HA 0.184 4.924 4.740 0.000 0.000 0.179 140 N C 2.173 177.677 175.510 -0.010 0.000 1.016 140 N CA 1.785 54.687 53.050 -0.248 0.000 0.876 140 N CB -0.451 37.690 38.487 -0.577 0.000 0.979 140 N HN 1.422 nan 8.380 nan 0.000 0.432 141 G N 0.660 109.475 108.800 0.024 0.000 2.594 141 G HA2 -0.338 3.622 3.960 0.000 0.000 0.297 141 G HA3 -0.338 3.622 3.960 0.000 0.000 0.297 141 G C -0.144 174.836 174.900 0.133 0.000 1.273 141 G CA 0.359 45.500 45.100 0.069 0.000 0.974 141 G HN 0.161 nan 8.290 nan 0.000 0.552 142 V N 1.081 121.059 119.914 0.106 0.000 2.583 142 V HA 0.430 4.550 4.120 0.000 0.000 0.287 142 V C 0.771 176.914 176.094 0.081 0.000 1.051 142 V CA -0.311 62.039 62.300 0.085 0.000 1.010 142 V CB 1.436 33.277 31.823 0.029 0.000 0.988 142 V HN 0.760 nan 8.190 nan 0.000 0.478 143 L N 6.304 127.530 121.223 0.005 0.000 2.385 143 L HA 0.248 4.588 4.340 0.000 0.000 0.281 143 L C 0.735 177.537 176.870 -0.114 0.000 1.106 143 L CA 0.739 55.474 54.840 -0.175 0.000 0.856 143 L CB 0.025 42.003 42.059 -0.134 0.000 1.186 143 L HN 0.491 nan 8.230 nan 0.000 0.453 144 I N 3.364 123.859 120.570 -0.125 0.000 2.729 144 I HA 0.048 4.218 4.170 0.000 0.000 0.256 144 I C 0.909 177.003 176.117 -0.039 0.000 1.115 144 I CA 0.590 61.859 61.300 -0.051 0.000 1.446 144 I CB -0.056 37.922 38.000 -0.038 0.000 1.176 144 I HN 0.626 nan 8.210 nan 0.000 0.446 145 C N 0.034 119.280 119.300 -0.090 0.000 3.316 145 C HA 0.529 4.989 4.460 0.000 0.000 0.360 145 C C -1.394 173.529 174.990 -0.111 0.000 1.560 145 C CA -0.589 58.385 59.018 -0.074 0.000 1.229 145 C CB 2.102 29.812 27.740 -0.050 0.000 1.823 145 C HN 0.271 nan 8.230 nan 0.000 0.440 146 K N 1.528 121.871 120.400 -0.095 0.000 2.468 146 K HA 0.780 5.100 4.320 0.000 0.000 0.252 146 K C -1.737 174.810 176.600 -0.088 0.000 0.932 146 K CA -0.313 55.918 56.287 -0.093 0.000 0.794 146 K CB 1.784 34.234 32.500 -0.083 0.000 1.241 146 K HN 0.565 nan 8.250 nan 0.000 0.428 147 L N 1.445 122.616 121.223 -0.087 0.000 2.370 147 L HA 0.594 4.934 4.340 0.000 0.000 0.266 147 L C -0.121 176.683 176.870 -0.110 0.000 1.002 147 L CA -1.113 53.661 54.840 -0.109 0.000 0.818 147 L CB 1.956 43.931 42.059 -0.140 0.000 1.325 147 L HN 0.465 nan 8.230 nan 0.000 0.418 148 R N 1.174 121.599 120.500 -0.124 0.000 2.531 148 R HA 0.194 4.534 4.340 0.000 0.000 0.273 148 R C -0.197 176.008 176.300 -0.158 0.000 1.070 148 R CA -0.811 55.221 56.100 -0.114 0.000 1.112 148 R CB 0.980 31.219 30.300 -0.102 0.000 1.049 148 R HN 0.480 nan 8.270 nan 0.000 0.508 149 K N 1.375 121.703 120.400 -0.120 0.000 2.440 149 K HA -0.087 4.233 4.320 0.000 0.000 0.275 149 K C 0.390 176.878 176.600 -0.186 0.000 1.082 149 K CA 1.693 57.900 56.287 -0.133 0.000 1.135 149 K CB -0.283 32.184 32.500 -0.055 0.000 0.864 149 K HN 0.782 nan 8.250 nan 0.000 0.479 150 G N 2.648 111.221 108.800 -0.379 0.000 2.184 150 G HA2 -0.217 3.743 3.960 0.000 0.000 0.206 150 G HA3 -0.217 3.743 3.960 0.000 0.000 0.206 150 G C -0.232 174.369 174.900 -0.498 0.000 0.995 150 G CA -0.073 44.799 45.100 -0.380 0.000 0.651 150 G HN 0.599 nan 8.290 nan 0.000 0.511 151 Q N -0.065 119.382 119.800 -0.589 0.000 2.257 151 Q HA 0.715 5.055 4.340 0.000 0.000 0.262 151 Q C -0.530 175.222 176.000 -0.413 0.000 0.997 151 Q CA -0.528 55.050 55.803 -0.375 0.000 0.873 151 Q CB 1.889 30.483 28.738 -0.240 0.000 1.312 151 Q HN 0.357 nan 8.270 nan 0.000 0.450 152 E N 1.555 121.652 120.200 -0.172 0.000 2.356 152 E HA 0.548 4.898 4.350 0.000 0.000 0.275 152 E C -2.090 174.516 176.600 0.010 0.000 0.904 152 E CA -0.782 55.606 56.400 -0.020 0.000 0.757 152 E CB 1.748 31.549 29.700 0.168 0.000 1.232 152 E HN 0.347 nan 8.360 nan 0.000 0.442 153 L N 3.069 124.317 121.223 0.042 0.000 2.476 153 L HA 0.525 4.865 4.340 0.000 0.000 0.269 153 L C -1.885 175.015 176.870 0.050 0.000 0.965 153 L CA -0.227 54.631 54.840 0.031 0.000 0.845 153 L CB 1.428 43.494 42.059 0.011 0.000 1.259 153 L HN 0.433 nan 8.230 nan 0.000 0.403 154 K N 6.349 126.775 120.400 0.044 0.000 2.371 154 K HA 0.841 5.161 4.320 0.000 0.000 0.251 154 K C -1.598 175.019 176.600 0.028 0.000 0.934 154 K CA -0.778 55.533 56.287 0.040 0.000 0.798 154 K CB 2.659 35.186 32.500 0.045 0.000 1.204 154 K HN 0.505 nan 8.250 nan 0.000 0.427 155 L N 0.803 122.041 121.223 0.023 0.000 2.469 155 L HA 0.512 4.852 4.340 0.000 0.000 0.256 155 L C -0.781 176.096 176.870 0.011 0.000 1.006 155 L CA -0.976 53.873 54.840 0.016 0.000 0.832 155 L CB 2.706 44.771 42.059 0.010 0.000 1.421 155 L HN 0.664 nan 8.230 nan 0.000 0.410 156 T N -0.693 113.864 114.554 0.006 0.000 2.908 156 T HA 0.604 4.954 4.350 0.000 0.000 0.290 156 T C -0.688 174.000 174.700 -0.020 0.000 1.034 156 T CA -0.464 61.633 62.100 -0.004 0.000 1.010 156 T CB 1.837 70.705 68.868 -0.001 0.000 1.068 156 T HN 0.518 nan 8.240 nan 0.000 0.481 157 C N 1.627 120.906 119.300 -0.034 0.000 2.529 157 C HA 0.785 5.245 4.460 0.000 0.000 0.329 157 C C -0.029 174.902 174.990 -0.099 0.000 1.194 157 C CA -0.772 58.211 59.018 -0.059 0.000 1.779 157 C CB 1.229 28.938 27.740 -0.052 0.000 2.322 157 C HN 0.722 nan 8.230 nan 0.000 0.500 158 V N 2.502 122.336 119.914 -0.133 0.000 2.384 158 V HA 0.649 4.769 4.120 0.000 0.000 0.287 158 V C 0.564 176.595 176.094 -0.105 0.000 1.020 158 V CA -0.132 62.063 62.300 -0.174 0.000 0.850 158 V CB 1.043 32.670 31.823 -0.326 0.000 0.987 158 V HN 1.102 nan 8.190 nan 0.000 0.436 159 A N 5.789 128.567 122.820 -0.069 0.000 2.271 159 A HA 0.864 5.184 4.320 0.000 0.000 0.288 159 A C -0.040 177.562 177.584 0.029 0.000 1.094 159 A CA -0.447 51.575 52.037 -0.025 0.000 0.828 159 A CB 0.735 19.721 19.000 -0.023 0.000 1.091 159 A HN 0.858 nan 8.150 nan 0.000 0.493 160 K N 0.169 120.646 120.400 0.128 0.000 2.556 160 K HA 0.381 4.701 4.320 0.000 0.000 0.274 160 K C -1.062 175.747 176.600 0.349 0.000 0.966 160 K CA -0.896 55.508 56.287 0.195 0.000 0.865 160 K CB 2.224 34.843 32.500 0.199 0.000 1.444 160 K HN 0.684 nan 8.250 nan 0.000 0.433 161 K N 0.292 120.783 120.400 0.152 0.000 2.168 161 K HA 0.577 4.897 4.320 0.000 0.000 0.258 161 K C -0.244 176.268 176.600 -0.146 0.000 1.010 161 K CA -0.077 56.215 56.287 0.009 0.000 0.929 161 K CB 0.923 33.228 32.500 -0.325 0.000 0.998 161 K HN 0.778 nan 8.250 nan 0.000 0.479 162 G N 1.488 109.936 108.800 -0.588 0.000 2.451 162 G HA2 0.398 4.358 3.960 0.000 0.000 0.292 162 G HA3 0.398 4.358 3.960 0.000 0.000 0.292 162 G C -1.941 172.442 174.900 -0.862 0.000 1.427 162 G CA -0.831 43.421 45.100 -1.414 0.000 0.792 162 G HN 0.584 nan 8.290 nan 0.000 0.498 163 I N 0.386 120.640 120.570 -0.527 0.000 2.608 163 I HA 0.536 4.706 4.170 0.000 0.000 0.295 163 I C 1.404 177.570 176.117 0.083 0.000 1.049 163 I CA -0.699 60.536 61.300 -0.108 0.000 1.063 163 I CB 2.411 40.368 38.000 -0.073 0.000 1.248 163 I HN 0.765 nan 8.210 nan 0.000 0.424 164 A N 5.437 128.370 122.820 0.189 0.000 2.076 164 A HA -0.151 4.169 4.320 0.000 0.000 0.220 164 A C 1.979 179.654 177.584 0.152 0.000 1.160 164 A CA 1.420 53.596 52.037 0.231 0.000 0.653 164 A CB -0.428 18.672 19.000 0.167 0.000 0.801 164 A HN 0.813 nan 8.150 nan 0.000 0.455 165 K N -0.730 119.720 120.400 0.083 0.000 2.127 165 K HA -0.247 4.073 4.320 0.000 0.000 0.208 165 K C 2.042 178.684 176.600 0.070 0.000 1.047 165 K CA 1.901 58.217 56.287 0.049 0.000 0.927 165 K CB -0.068 32.437 32.500 0.008 0.000 0.716 165 K HN 0.767 nan 8.250 nan 0.000 0.450 166 E N -0.679 119.586 120.200 0.108 0.000 2.140 166 E HA -0.071 4.279 4.350 0.000 0.000 0.191 166 E C -0.199 176.607 176.600 0.343 0.000 0.973 166 E CA 0.427 56.912 56.400 0.141 0.000 0.829 166 E CB 0.414 30.123 29.700 0.015 0.000 0.781 166 E HN 0.275 nan 8.360 nan 0.000 0.466 167 H N -2.532 116.717 119.070 0.299 0.000 3.151 167 H HA 0.335 4.891 4.556 0.000 0.000 0.333 167 H C -0.165 175.301 175.328 0.229 0.000 1.093 167 H CA 0.235 56.432 56.048 0.247 0.000 1.342 167 H CB 1.396 31.326 29.762 0.279 0.000 1.983 167 H HN 0.021 nan 8.280 nan 0.000 0.503 168 A N 4.523 127.397 122.820 0.089 0.000 2.131 168 A HA -0.197 4.123 4.320 0.000 0.000 0.220 168 A C 2.122 179.844 177.584 0.230 0.000 1.158 168 A CA 1.552 53.674 52.037 0.143 0.000 0.665 168 A CB -0.629 18.369 19.000 -0.004 0.000 0.795 168 A HN 0.819 nan 8.150 nan 0.000 0.460 169 K N -1.541 119.093 120.400 0.390 0.000 2.173 169 K HA -0.212 4.108 4.320 0.000 0.000 0.207 169 K C 1.369 177.968 176.600 -0.002 0.000 1.046 169 K CA 1.542 57.865 56.287 0.060 0.000 0.929 169 K CB -0.360 32.026 32.500 -0.190 0.000 0.720 169 K HN 0.653 nan 8.250 nan 0.000 0.453 170 W N 2.223 123.585 121.300 0.104 0.000 3.256 170 W HA 0.228 4.888 4.660 0.000 0.000 0.269 170 W C 0.428 176.981 176.519 0.056 0.000 1.310 170 W CA 0.229 57.613 57.345 0.065 0.000 1.673 170 W CB -0.136 29.367 29.460 0.072 0.000 1.115 170 W HN 0.149 nan 8.180 nan 0.000 0.686 171 G N 1.686 110.629 108.800 0.238 0.000 2.339 171 G HA2 0.243 4.203 3.960 0.000 0.000 0.287 171 G HA3 0.243 4.203 3.960 0.000 0.000 0.287 171 G C -1.599 173.361 174.900 0.101 0.000 1.163 171 G CA -0.694 44.496 45.100 0.151 0.000 0.872 171 G HN -0.147 nan 8.290 nan 0.000 0.464 172 P HA 0.154 nan 4.420 nan 0.000 0.239 172 P C 0.761 178.099 177.300 0.064 0.000 1.188 172 P CA 0.373 63.518 63.100 0.074 0.000 0.794 172 P CB 0.686 32.428 31.700 0.071 0.000 0.937 173 A N -0.324 122.535 122.820 0.064 0.000 2.295 173 A HA 0.681 5.001 4.320 0.000 0.000 0.318 173 A C 0.629 178.243 177.584 0.050 0.000 1.134 173 A CA -0.027 52.045 52.037 0.060 0.000 0.827 173 A CB 0.970 20.008 19.000 0.063 0.000 1.136 173 A HN 0.176 nan 8.150 nan 0.000 0.493 174 A N 0.872 123.720 122.820 0.046 0.000 3.515 174 A HA 0.823 5.143 4.320 0.000 0.000 0.195 174 A C 1.071 178.676 177.584 0.036 0.000 1.726 174 A CA 0.308 52.367 52.037 0.037 0.000 1.882 174 A CB -0.873 18.147 19.000 0.032 0.000 1.472 174 A HN 2.131 nan 8.150 nan 0.000 0.476 175 A N -0.502 122.337 122.820 0.032 0.000 2.425 175 A HA 0.533 4.853 4.320 0.000 0.000 0.242 175 A C -0.363 177.246 177.584 0.041 0.000 1.077 175 A CA 0.241 52.297 52.037 0.031 0.000 0.781 175 A CB -0.416 18.599 19.000 0.026 0.000 1.020 175 A HN 0.511 nan 8.150 nan 0.000 0.494 176 I N 1.900 122.497 120.570 0.046 0.000 2.448 176 I HA 0.180 4.350 4.170 0.000 0.000 0.281 176 I C -0.038 176.122 176.117 0.072 0.000 1.027 176 I CA -0.138 61.199 61.300 0.060 0.000 1.111 176 I CB 1.442 39.486 38.000 0.072 0.000 1.236 176 I HN 0.778 nan 8.210 nan 0.000 0.452 177 E N 5.304 125.533 120.200 0.049 0.000 2.404 177 E HA 0.349 4.699 4.350 0.000 0.000 0.261 177 E C -1.221 175.456 176.600 0.128 0.000 1.074 177 E CA 0.131 56.566 56.400 0.059 0.000 0.917 177 E CB 1.487 31.190 29.700 0.006 0.000 0.965 177 E HN 0.403 nan 8.360 nan 0.000 0.433 178 F N 1.521 121.466 119.950 -0.009 0.000 2.604 178 F HA 0.327 4.854 4.527 0.000 0.000 0.316 178 F C -0.957 174.896 175.800 0.089 0.000 1.136 178 F CA -0.353 57.662 58.000 0.026 0.000 0.989 178 F CB 1.496 40.510 39.000 0.024 0.000 1.258 178 F HN 0.514 nan 8.300 nan 0.000 0.451 179 E N 4.452 124.590 120.200 -0.104 0.000 2.445 179 E HA 0.541 4.891 4.350 0.000 0.000 0.279 179 E C -2.201 174.495 176.600 0.159 0.000 1.018 179 E CA -0.741 55.710 56.400 0.085 0.000 0.816 179 E CB 2.850 32.569 29.700 0.031 0.000 1.356 179 E HN 0.640 nan 8.360 nan 0.000 0.462 180 Y N 0.629 120.976 120.300 0.079 0.000 2.521 180 Y HA 0.451 5.001 4.550 0.000 0.000 0.328 180 Y C -0.958 174.956 175.900 0.023 0.000 1.151 180 Y CA -0.739 57.379 58.100 0.029 0.000 1.054 180 Y CB 1.248 39.663 38.460 -0.076 0.000 1.338 180 Y HN 0.622 nan 8.280 nan 0.000 0.453 181 D N 3.019 123.537 120.400 0.197 0.000 2.775 181 D HA -0.124 4.516 4.640 0.000 0.000 0.235 181 D C -1.710 174.594 176.300 0.007 0.000 1.120 181 D CA 1.005 55.069 54.000 0.108 0.000 0.708 181 D CB -0.294 40.563 40.800 0.094 0.000 1.084 181 D HN 0.564 nan 8.370 nan 0.000 0.434 182 P HA -0.155 nan 4.420 nan 0.000 0.220 182 P C 0.938 178.089 177.300 -0.248 0.000 1.144 182 P CA 1.093 64.068 63.100 -0.208 0.000 0.800 182 P CB -0.015 31.462 31.700 -0.372 0.000 0.772 183 W N 0.948 122.248 121.300 0.001 0.000 2.030 183 W HA 0.257 4.917 4.660 0.000 0.000 0.371 183 W C 1.122 177.673 176.519 0.053 0.000 1.456 183 W CA -0.276 57.082 57.345 0.023 0.000 1.570 183 W CB -0.239 29.232 29.460 0.018 0.000 1.249 183 W HN -0.172 nan 8.180 nan 0.000 0.677 184 N N 0.902 119.786 118.700 0.308 0.000 3.044 184 N HA 0.138 4.878 4.740 0.000 0.000 0.254 184 N C 0.132 175.736 175.510 0.156 0.000 1.253 184 N CA -0.105 53.058 53.050 0.188 0.000 0.944 184 N CB 0.476 39.115 38.487 0.253 0.000 1.217 184 N HN 0.390 nan 8.380 nan 0.000 0.498 185 K N 1.178 121.667 120.400 0.149 0.000 2.244 185 K HA 0.198 4.518 4.320 0.000 0.000 0.200 185 K C 1.078 177.806 176.600 0.213 0.000 1.052 185 K CA 0.077 56.470 56.287 0.177 0.000 0.980 185 K CB 0.163 32.754 32.500 0.151 0.000 0.838 185 K HN 0.247 nan 8.250 nan 0.000 0.481 186 L N 2.148 123.451 121.223 0.134 0.000 2.447 186 L HA -0.081 4.259 4.340 0.000 0.000 0.225 186 L C 0.007 177.051 176.870 0.290 0.000 1.148 186 L CA 1.515 56.434 54.840 0.131 0.000 0.808 186 L CB -0.717 41.241 42.059 -0.169 0.000 0.928 186 L HN 0.136 nan 8.230 nan 0.000 0.448 187 K N -0.530 119.983 120.400 0.188 0.000 3.177 187 K HA -0.286 4.034 4.320 0.000 0.000 0.266 187 K C 0.903 177.626 176.600 0.205 0.000 0.937 187 K CA 0.649 56.993 56.287 0.094 0.000 0.702 187 K CB -1.397 31.071 32.500 -0.053 0.000 1.365 187 K HN 0.574 nan 8.250 nan 0.000 0.466 188 H N -1.443 117.655 119.070 0.046 0.000 2.546 188 H HA -0.025 4.531 4.556 0.000 0.000 0.277 188 H C 0.919 176.196 175.328 -0.085 0.000 1.004 188 H CA 0.745 56.811 56.048 0.030 0.000 1.231 188 H CB 0.603 30.434 29.762 0.114 0.000 1.382 188 H HN 0.227 nan 8.280 nan 0.000 0.580 189 T N -0.264 114.238 114.554 -0.086 0.000 2.903 189 T HA 0.142 4.492 4.350 0.000 0.000 0.299 189 T C -1.702 172.827 174.700 -0.285 0.000 1.093 189 T CA -0.920 61.031 62.100 -0.247 0.000 1.002 189 T CB 2.061 70.669 68.868 -0.433 0.000 1.127 189 T HN 0.082 nan 8.240 nan 0.000 0.488 190 D N 2.002 122.264 120.400 -0.230 0.000 2.453 190 D HA 0.316 4.956 4.640 0.000 0.000 0.238 190 D C -1.258 175.037 176.300 -0.007 0.000 1.088 190 D CA -0.211 53.720 54.000 -0.115 0.000 0.854 190 D CB 0.241 41.023 40.800 -0.031 0.000 1.076 190 D HN 0.442 nan 8.370 nan 0.000 0.533 191 Y N 2.203 122.512 120.300 0.015 0.000 2.304 191 Y HA 0.257 4.807 4.550 0.000 0.000 0.328 191 Y C 0.320 176.402 175.900 0.304 0.000 1.123 191 Y CA -1.105 56.984 58.100 -0.017 0.000 1.218 191 Y CB 0.950 39.277 38.460 -0.222 0.000 1.207 191 Y HN 0.433 nan 8.280 nan 0.000 0.495 192 W N 6.631 128.182 121.300 0.418 0.000 2.170 192 W HA 0.351 5.011 4.660 0.000 0.000 0.336 192 W C -1.227 175.597 176.519 0.508 0.000 1.283 192 W CA -0.136 57.426 57.345 0.361 0.000 1.224 192 W CB 0.360 30.012 29.460 0.319 0.000 1.132 192 W HN 0.478 nan 8.180 nan 0.000 0.571 193 Y N 1.252 121.376 120.300 -0.294 0.000 2.741 193 Y HA 0.364 4.914 4.550 0.000 0.000 0.339 193 Y C 0.002 175.595 175.900 -0.512 0.000 1.226 193 Y CA -1.337 56.696 58.100 -0.112 0.000 1.072 193 Y CB 0.729 39.238 38.460 0.082 0.000 1.331 193 Y HN 0.456 nan 8.280 nan 0.000 0.453 194 E N 0.076 120.236 120.200 -0.066 0.000 2.152 194 E HA 0.100 4.450 4.350 0.000 0.000 0.195 194 E C 0.818 177.486 176.600 0.112 0.000 0.934 194 E CA 1.040 57.336 56.400 -0.174 0.000 0.869 194 E CB 0.357 30.017 29.700 -0.067 0.000 0.842 194 E HN 0.780 nan 8.360 nan 0.000 0.472 195 Q N -0.576 119.364 119.800 0.233 0.000 2.644 195 Q HA 0.145 4.485 4.340 0.000 0.000 0.220 195 Q C -0.294 175.773 176.000 0.112 0.000 0.866 195 Q CA 0.249 56.151 55.803 0.165 0.000 0.915 195 Q CB 1.118 29.896 28.738 0.067 0.000 1.191 195 Q HN -0.081 nan 8.270 nan 0.000 0.641 196 D N -0.482 119.955 120.400 0.061 0.000 2.575 196 D HA 0.172 4.812 4.640 0.000 0.000 0.250 196 D C 0.149 176.399 176.300 -0.083 0.000 1.279 196 D CA -0.057 53.870 54.000 -0.121 0.000 0.925 196 D CB 1.612 42.379 40.800 -0.054 0.000 1.261 196 D HN 0.084 nan 8.370 nan 0.000 0.567 197 S N 2.424 117.967 115.700 -0.261 0.000 2.378 197 S HA -0.271 4.199 4.470 0.000 0.000 0.229 197 S C 1.943 176.550 174.600 0.012 0.000 1.052 197 S CA 1.450 59.635 58.200 -0.026 0.000 1.084 197 S CB -0.207 62.883 63.200 -0.182 0.000 0.950 197 S HN 0.584 nan 8.310 nan 0.000 0.440 198 A N 2.056 124.845 122.820 -0.052 0.000 2.016 198 A HA 0.004 4.324 4.320 0.000 0.000 0.217 198 A C 2.063 179.657 177.584 0.017 0.000 1.162 198 A CA 0.982 53.009 52.037 -0.018 0.000 0.662 198 A CB -0.390 18.605 19.000 -0.009 0.000 0.812 198 A HN 0.604 nan 8.150 nan 0.000 0.450 199 K N -0.139 120.269 120.400 0.014 0.000 2.283 199 K HA -0.090 4.230 4.320 0.000 0.000 0.202 199 K C 1.394 178.005 176.600 0.020 0.000 1.048 199 K CA 1.431 57.728 56.287 0.017 0.000 0.948 199 K CB -0.012 32.494 32.500 0.010 0.000 0.742 199 K HN 0.576 nan 8.250 nan 0.000 0.458 200 E N -0.422 119.807 120.200 0.048 0.000 2.201 200 E HA 0.018 4.368 4.350 0.000 0.000 0.193 200 E C -0.353 176.159 176.600 -0.146 0.000 0.957 200 E CA 0.035 56.435 56.400 0.001 0.000 0.858 200 E CB 0.276 30.029 29.700 0.088 0.000 0.816 200 E HN 0.157 nan 8.360 nan 0.000 0.475 201 W N 2.389 123.645 121.300 -0.073 0.000 2.338 201 W HA 0.295 4.955 4.660 0.000 0.000 0.307 201 W C -2.120 174.325 176.519 -0.123 0.000 1.167 201 W CA -2.006 55.272 57.345 -0.113 0.000 1.208 201 W CB 0.625 29.909 29.460 -0.292 0.000 1.228 201 W HN -0.081 nan 8.180 nan 0.000 0.499 202 P HA 0.018 nan 4.420 nan 0.000 0.271 202 P C -0.640 176.658 177.300 -0.002 0.000 1.216 202 P CA -0.239 62.885 63.100 0.041 0.000 0.771 202 P CB 0.599 32.307 31.700 0.013 0.000 0.864 203 Q N 1.153 120.903 119.800 -0.084 0.000 2.300 203 Q HA 0.160 4.500 4.340 0.000 0.000 0.280 203 Q C 0.399 176.288 176.000 -0.184 0.000 1.033 203 Q CA 0.281 55.963 55.803 -0.202 0.000 0.903 203 Q CB 0.449 29.072 28.738 -0.192 0.000 1.195 203 Q HN 0.418 nan 8.270 nan 0.000 0.386 204 S N 1.458 116.991 115.700 -0.279 0.000 2.592 204 S HA 0.078 4.548 4.470 0.000 0.000 0.271 204 S C 0.788 175.238 174.600 -0.251 0.000 1.326 204 S CA -0.621 57.433 58.200 -0.244 0.000 1.024 204 S CB 0.710 63.722 63.200 -0.313 0.000 0.921 204 S HN 0.628 nan 8.310 nan 0.000 0.527 205 K N 3.603 123.879 120.400 -0.207 0.000 2.002 205 K HA -0.044 4.277 4.320 0.000 0.000 0.209 205 K C 1.213 177.633 176.600 -0.299 0.000 1.048 205 K CA 1.676 57.857 56.287 -0.177 0.000 0.930 205 K CB -0.634 31.800 32.500 -0.110 0.000 0.714 205 K HN 0.537 nan 8.250 nan 0.000 0.438 206 N N 0.724 119.113 118.700 -0.518 0.000 2.659 206 N HA -0.188 4.552 4.740 0.000 0.000 0.199 206 N C 1.137 176.295 175.510 -0.587 0.000 1.116 206 N CA 1.271 53.812 53.050 -0.847 0.000 0.940 206 N CB -0.827 36.892 38.487 -1.281 0.000 0.962 206 N HN 0.360 nan 8.380 nan 0.000 0.451 207 C N 0.703 119.771 119.300 -0.387 0.000 2.476 207 C HA -0.013 4.447 4.460 0.000 0.000 0.278 207 C C 2.394 177.534 174.990 0.249 0.000 1.274 207 C CA -0.156 58.709 59.018 -0.256 0.000 1.713 207 C CB -0.759 26.598 27.740 -0.638 0.000 2.039 207 C HN 0.500 nan 8.230 nan 0.000 0.484 208 E N 0.209 120.558 120.200 0.248 0.000 2.196 208 E HA -0.298 4.052 4.350 0.000 0.000 0.222 208 E C 1.149 177.987 176.600 0.397 0.000 1.072 208 E CA 2.027 58.618 56.400 0.319 0.000 0.902 208 E CB -0.440 29.430 29.700 0.285 0.000 0.780 208 E HN 0.756 nan 8.360 nan 0.000 0.467 209 Y N 0.473 120.794 120.300 0.034 0.000 2.542 209 Y HA 0.226 4.776 4.550 0.000 0.000 0.326 209 Y C 0.434 176.415 175.900 0.135 0.000 1.218 209 Y CA 0.402 58.551 58.100 0.081 0.000 1.277 209 Y CB -0.455 38.070 38.460 0.108 0.000 1.064 209 Y HN 0.050 nan 8.280 nan 0.000 0.499 210 E N -0.626 119.771 120.200 0.328 0.000 2.390 210 E HA 0.229 4.579 4.350 0.000 0.000 0.280 210 E C -1.657 175.055 176.600 0.187 0.000 0.992 210 E CA -0.760 55.809 56.400 0.282 0.000 0.790 210 E CB 1.447 31.354 29.700 0.345 0.000 1.248 210 E HN -0.048 nan 8.360 nan 0.000 0.447 211 D N 3.219 123.650 120.400 0.051 0.000 2.177 211 D HA 0.297 4.937 4.640 0.000 0.000 0.247 211 D C -2.236 173.855 176.300 -0.349 0.000 1.063 211 D CA -1.330 52.620 54.000 -0.084 0.000 0.867 211 D CB 1.509 42.266 40.800 -0.072 0.000 1.168 211 D HN 0.197 nan 8.370 nan 0.000 0.445 212 P HA 0.035 nan 4.420 nan 0.000 0.271 212 P C -2.405 174.536 177.300 -0.598 0.000 1.228 212 P CA -0.558 61.797 63.100 -1.241 0.000 0.797 212 P CB -0.199 30.850 31.700 -1.085 0.000 0.914 213 P HA 0.206 nan 4.420 nan 0.000 0.281 213 P C -1.095 176.107 177.300 -0.164 0.000 1.264 213 P CA -0.380 62.612 63.100 -0.180 0.000 0.824 213 P CB 0.713 32.378 31.700 -0.058 0.000 1.092 214 N N 1.070 119.710 118.700 -0.100 0.000 2.425 214 N HA 0.104 4.844 4.740 0.000 0.000 0.268 214 N C 0.637 176.122 175.510 -0.042 0.000 0.991 214 N CA -0.403 52.601 53.050 -0.076 0.000 0.931 214 N CB 1.285 39.732 38.487 -0.066 0.000 1.130 214 N HN 0.426 nan 8.380 nan 0.000 0.493 215 E N 1.478 121.654 120.200 -0.039 0.000 2.301 215 E HA -0.236 4.114 4.350 0.000 0.000 0.202 215 E C 1.670 178.267 176.600 -0.005 0.000 1.017 215 E CA 1.637 58.025 56.400 -0.019 0.000 0.831 215 E CB 0.044 29.733 29.700 -0.019 0.000 0.742 215 E HN 0.785 nan 8.360 nan 0.000 0.491 216 G N 1.053 109.847 108.800 -0.009 0.000 2.404 216 G HA2 -0.158 3.802 3.960 0.000 0.000 0.213 216 G HA3 -0.158 3.802 3.960 0.000 0.000 0.213 216 G C 0.298 175.204 174.900 0.010 0.000 1.189 216 G CA -0.108 44.992 45.100 -0.000 0.000 0.796 216 G HN 0.118 nan 8.290 nan 0.000 0.532 217 D N 2.513 122.913 120.400 -0.000 0.000 4.723 217 D HA -0.046 4.595 4.640 0.000 0.000 0.184 217 D C -1.717 174.606 176.300 0.039 0.000 1.137 217 D CA 0.411 54.414 54.000 0.005 0.000 0.724 217 D CB 0.683 41.476 40.800 -0.012 0.000 1.242 217 D HN 0.239 nan 8.370 nan 0.000 0.678 218 P HA 0.153 nan 4.420 nan 0.000 0.282 218 P C -0.241 177.132 177.300 0.121 0.000 1.249 218 P CA -0.704 62.449 63.100 0.088 0.000 0.806 218 P CB 0.675 32.420 31.700 0.075 0.000 0.984 219 F N 2.322 122.307 119.950 0.060 0.000 2.607 219 F HA 0.059 4.586 4.527 0.000 0.000 0.374 219 F C 0.490 176.326 175.800 0.060 0.000 1.104 219 F CA -0.238 57.803 58.000 0.068 0.000 1.296 219 F CB -0.098 38.968 39.000 0.109 0.000 1.085 219 F HN 0.213 nan 8.300 nan 0.000 0.584 220 D N 5.832 125.915 120.400 -0.529 0.000 2.468 220 D HA 0.030 4.670 4.640 0.000 0.000 0.218 220 D C 0.657 176.420 176.300 -0.896 0.000 1.155 220 D CA -0.299 53.320 54.000 -0.635 0.000 0.924 220 D CB -0.288 40.299 40.800 -0.356 0.000 1.029 220 D HN 0.516 nan 8.370 nan 0.000 0.515 221 Y N 1.717 121.633 120.300 -0.640 0.000 2.465 221 Y HA -0.007 4.543 4.550 0.000 0.000 0.289 221 Y C 1.552 177.338 175.900 -0.190 0.000 1.150 221 Y CA 0.617 58.487 58.100 -0.383 0.000 1.293 221 Y CB -0.181 38.199 38.460 -0.133 0.000 0.977 221 Y HN 0.146 nan 8.280 nan 0.000 0.556 222 K N 0.476 120.795 120.400 -0.136 0.000 2.358 222 K HA 0.413 4.733 4.320 0.000 0.000 0.197 222 K C 0.766 177.333 176.600 -0.056 0.000 1.025 222 K CA 0.180 56.452 56.287 -0.025 0.000 1.104 222 K CB 0.354 32.820 32.500 -0.057 0.000 0.855 222 K HN 0.298 nan 8.250 nan 0.000 0.531 223 A N 1.129 123.883 122.820 -0.110 0.000 2.313 223 A HA 0.224 4.544 4.320 0.000 0.000 0.261 223 A C 0.014 177.588 177.584 -0.017 0.000 1.090 223 A CA -0.026 51.969 52.037 -0.070 0.000 0.807 223 A CB 0.499 19.449 19.000 -0.083 0.000 1.055 223 A HN 0.107 nan 8.150 nan 0.000 0.492 224 Q N -1.108 118.682 119.800 -0.018 0.000 3.017 224 Q HA 0.618 4.959 4.340 0.000 0.000 0.299 224 Q C -0.697 175.271 176.000 -0.054 0.000 1.046 224 Q CA -0.943 54.862 55.803 0.004 0.000 0.821 224 Q CB 2.061 30.811 28.738 0.019 0.000 1.481 224 Q HN 0.876 nan 8.270 nan 0.000 0.494 225 A N 1.245 124.025 122.820 -0.066 0.000 2.269 225 A HA 0.316 4.636 4.320 0.000 0.000 0.302 225 A C -0.385 177.080 177.584 -0.199 0.000 1.266 225 A CA -0.186 51.723 52.037 -0.213 0.000 0.894 225 A CB -0.311 18.516 19.000 -0.288 0.000 1.147 225 A HN 0.740 nan 8.150 nan 0.000 0.537 226 D N 0.393 120.619 120.400 -0.290 0.000 2.498 226 D HA 0.160 4.800 4.640 0.000 0.000 0.223 226 D C -0.095 175.999 176.300 -0.344 0.000 1.125 226 D CA 0.386 54.262 54.000 -0.206 0.000 0.835 226 D CB 0.511 41.251 40.800 -0.099 0.000 1.086 226 D HN 0.262 nan 8.370 nan 0.000 0.510 227 T N -0.037 114.086 114.554 -0.718 0.000 3.237 227 T HA 0.435 4.785 4.350 0.000 0.000 0.319 227 T C -1.484 172.645 174.700 -0.951 0.000 1.037 227 T CA -0.497 61.231 62.100 -0.619 0.000 1.048 227 T CB 0.929 69.597 68.868 -0.334 0.000 1.081 227 T HN -0.036 nan 8.240 nan 0.000 0.455 228 F N 1.702 121.392 119.950 -0.433 0.000 2.518 228 F HA 0.409 4.936 4.527 0.000 0.000 0.323 228 F C -0.277 175.145 175.800 -0.631 0.000 1.129 228 F CA -1.162 56.556 58.000 -0.469 0.000 0.920 228 F CB 1.403 40.162 39.000 -0.401 0.000 1.160 228 F HN 0.586 nan 8.300 nan 0.000 0.440 229 Y N 4.189 124.389 120.300 -0.167 0.000 2.603 229 Y HA 0.205 4.755 4.550 0.000 0.000 0.341 229 Y C 0.660 176.359 175.900 -0.336 0.000 1.272 229 Y CA -0.531 57.424 58.100 -0.242 0.000 1.891 229 Y CB -0.676 37.637 38.460 -0.245 0.000 1.910 229 Y HN 0.424 nan 8.280 nan 0.000 0.432 230 M N 1.032 120.363 119.600 -0.448 0.000 1.921 230 M HA 0.205 4.685 4.480 0.000 0.000 0.243 230 M C 0.315 176.284 176.300 -0.552 0.000 1.280 230 M CA -0.112 54.834 55.300 -0.591 0.000 0.988 230 M CB 0.498 32.553 32.600 -0.908 0.000 1.336 230 M HN 0.404 nan 8.290 nan 0.000 0.496 231 N N 0.147 118.611 118.700 -0.392 0.000 4.460 231 N HA 0.147 4.887 4.740 0.000 0.000 0.170 231 N C -2.459 173.043 175.510 -0.012 0.000 1.275 231 N CA -0.032 52.940 53.050 -0.130 0.000 0.913 231 N CB 0.797 39.248 38.487 -0.060 0.000 1.679 231 N HN 0.411 nan 8.380 nan 0.000 0.864 232 V N 2.346 122.312 119.914 0.085 0.000 2.472 232 V HA 0.536 4.656 4.120 0.000 0.000 0.290 232 V C 0.384 176.541 176.094 0.104 0.000 1.037 232 V CA -0.579 61.792 62.300 0.119 0.000 0.908 232 V CB 1.770 33.713 31.823 0.200 0.000 0.985 232 V HN 0.594 nan 8.190 nan 0.000 0.454 233 E N 2.823 123.070 120.200 0.079 0.000 2.222 233 E HA 0.624 4.974 4.350 0.000 0.000 0.267 233 E C -1.037 175.599 176.600 0.061 0.000 0.884 233 E CA -0.398 56.040 56.400 0.064 0.000 0.764 233 E CB 2.039 31.767 29.700 0.048 0.000 1.169 233 E HN 0.659 nan 8.360 nan 0.000 0.413 234 S N 2.735 118.468 115.700 0.056 0.000 2.568 234 S HA 0.316 4.786 4.470 0.000 0.000 0.302 234 S C 0.156 174.782 174.600 0.042 0.000 1.082 234 S CA -0.431 57.800 58.200 0.052 0.000 1.009 234 S CB 1.762 64.994 63.200 0.053 0.000 1.069 234 S HN 0.559 nan 8.310 nan 0.000 0.500 235 V N 2.754 122.692 119.914 0.040 0.000 3.085 235 V HA 0.526 4.646 4.120 0.000 0.000 0.245 235 V C 1.150 177.262 176.094 0.029 0.000 1.114 235 V CA 1.709 64.028 62.300 0.032 0.000 1.108 235 V CB 0.093 31.934 31.823 0.029 0.000 0.798 235 V HN 1.421 nan 8.190 nan 0.000 0.471 236 G N 0.116 108.937 108.800 0.034 0.000 2.613 236 G HA2 -0.188 3.772 3.960 0.000 0.000 0.199 236 G HA3 -0.188 3.772 3.960 0.000 0.000 0.199 236 G C 0.959 175.880 174.900 0.035 0.000 0.991 236 G CA 0.661 45.780 45.100 0.032 0.000 0.756 236 G HN 1.093 nan 8.290 nan 0.000 0.515 237 S N -0.517 115.206 115.700 0.038 0.000 2.607 237 S HA 0.583 5.053 4.470 0.000 0.000 0.224 237 S C 0.562 175.188 174.600 0.043 0.000 0.969 237 S CA 0.591 58.816 58.200 0.041 0.000 0.927 237 S CB 0.464 63.691 63.200 0.044 0.000 0.772 237 S HN 0.602 nan 8.310 nan 0.000 0.533 238 I N 1.895 122.490 120.570 0.042 0.000 2.775 238 I HA 0.403 4.573 4.170 0.000 0.000 0.295 238 I C -2.724 173.415 176.117 0.037 0.000 1.287 238 I CA -2.273 59.050 61.300 0.039 0.000 1.029 238 I CB 2.939 40.964 38.000 0.042 0.000 1.282 238 I HN -0.084 nan 8.210 nan 0.000 0.426 239 P HA 0.215 nan 4.420 nan 0.000 0.280 239 P C 0.623 177.944 177.300 0.035 0.000 1.272 239 P CA -0.383 62.737 63.100 0.032 0.000 0.819 239 P CB 1.629 33.345 31.700 0.026 0.000 1.122 240 V N 0.712 120.650 119.914 0.040 0.000 2.358 240 V HA -0.215 3.905 4.120 0.000 0.000 0.246 240 V C 2.216 178.335 176.094 0.041 0.000 1.047 240 V CA 2.402 64.731 62.300 0.049 0.000 1.035 240 V CB -1.593 30.266 31.823 0.060 0.000 0.658 240 V HN 0.574 nan 8.190 nan 0.000 0.452 241 D N -0.276 120.139 120.400 0.025 0.000 2.221 241 D HA -0.244 4.396 4.640 0.000 0.000 0.204 241 D C 1.945 178.243 176.300 -0.003 0.000 0.982 241 D CA 0.918 54.918 54.000 -0.001 0.000 0.857 241 D CB -0.367 40.425 40.800 -0.013 0.000 0.934 241 D HN 0.361 nan 8.370 nan 0.000 0.475 242 Q N 0.342 120.149 119.800 0.012 0.000 2.297 242 Q HA 0.016 4.356 4.340 0.000 0.000 0.204 242 Q C 2.415 178.429 176.000 0.023 0.000 0.962 242 Q CA 0.173 55.983 55.803 0.013 0.000 0.879 242 Q CB -0.097 28.651 28.738 0.017 0.000 0.947 242 Q HN 0.290 nan 8.270 nan 0.000 0.462 243 V N -0.232 119.705 119.914 0.038 0.000 2.667 243 V HA -0.147 3.973 4.120 0.000 0.000 0.252 243 V C 2.225 178.350 176.094 0.051 0.000 1.065 243 V CA 0.856 63.187 62.300 0.052 0.000 1.083 243 V CB -0.181 31.684 31.823 0.070 0.000 0.692 243 V HN 0.078 nan 8.190 nan 0.000 0.468 244 V N -0.783 119.154 119.914 0.040 0.000 2.283 244 V HA -0.171 3.949 4.120 0.000 0.000 0.243 244 V C 2.369 178.463 176.094 0.001 0.000 1.039 244 V CA 1.781 64.095 62.300 0.023 0.000 1.016 244 V CB -0.256 31.535 31.823 -0.053 0.000 0.650 244 V HN 0.370 nan 8.190 nan 0.000 0.449 245 V N -0.411 119.495 119.914 -0.014 0.000 2.358 245 V HA -0.189 3.931 4.120 0.000 0.000 0.246 245 V C 2.605 178.696 176.094 -0.004 0.000 1.047 245 V CA 1.909 64.197 62.300 -0.021 0.000 1.035 245 V CB -0.613 31.196 31.823 -0.023 0.000 0.658 245 V HN 0.427 nan 8.190 nan 0.000 0.452 246 R N -0.349 120.154 120.500 0.006 0.000 2.148 246 R HA -0.071 4.269 4.340 0.000 0.000 0.227 246 R C 2.289 178.599 176.300 0.018 0.000 1.103 246 R CA 1.165 57.272 56.100 0.011 0.000 0.983 246 R CB -0.519 29.791 30.300 0.016 0.000 0.874 246 R HN 0.597 nan 8.270 nan 0.000 0.451 247 G N 0.919 109.733 108.800 0.024 0.000 2.394 247 G HA2 -0.160 3.800 3.960 0.000 0.000 0.215 247 G HA3 -0.160 3.800 3.960 0.000 0.000 0.215 247 G C 1.295 176.210 174.900 0.024 0.000 1.165 247 G CA 0.171 45.289 45.100 0.031 0.000 0.784 247 G HN 0.064 nan 8.290 nan 0.000 0.535 248 I N 1.799 122.379 120.570 0.017 0.000 2.286 248 I HA -0.120 4.050 4.170 0.000 0.000 0.248 248 I C 2.200 178.321 176.117 0.007 0.000 1.115 248 I CA 1.391 62.697 61.300 0.010 0.000 1.392 248 I CB -1.004 36.995 38.000 -0.001 0.000 1.065 248 I HN 0.183 nan 8.210 nan 0.000 0.418 249 D N 0.588 120.991 120.400 0.006 0.000 2.144 249 D HA -0.151 4.489 4.640 0.000 0.000 0.200 249 D C 2.038 178.344 176.300 0.009 0.000 0.978 249 D CA 1.524 55.527 54.000 0.005 0.000 0.833 249 D CB 0.238 41.039 40.800 0.003 0.000 0.961 249 D HN 0.185 nan 8.370 nan 0.000 0.470 250 T N 0.190 114.752 114.554 0.013 0.000 2.857 250 T HA -0.085 4.265 4.350 0.000 0.000 0.266 250 T C 1.671 176.378 174.700 0.011 0.000 1.048 250 T CA 0.345 62.454 62.100 0.015 0.000 1.139 250 T CB -0.222 68.658 68.868 0.020 0.000 0.874 250 T HN 0.065 nan 8.240 nan 0.000 0.455 251 L N 1.767 122.996 121.223 0.011 0.000 2.042 251 L HA -0.115 4.225 4.340 0.000 0.000 0.210 251 L C 2.611 179.484 176.870 0.005 0.000 1.076 251 L CA 1.802 56.646 54.840 0.007 0.000 0.749 251 L CB -0.912 41.152 42.059 0.008 0.000 0.893 251 L HN 0.369 nan 8.230 nan 0.000 0.432 252 Q N -0.955 118.848 119.800 0.006 0.000 2.123 252 Q HA -0.217 4.123 4.340 0.000 0.000 0.199 252 Q C 2.111 178.114 176.000 0.004 0.000 0.966 252 Q CA 1.346 57.152 55.803 0.004 0.000 0.845 252 Q CB -0.168 28.572 28.738 0.003 0.000 0.907 252 Q HN 0.440 nan 8.270 nan 0.000 0.439 253 K N 0.615 121.018 120.400 0.006 0.000 2.113 253 K HA -0.168 4.153 4.320 0.000 0.000 0.208 253 K C 2.180 178.782 176.600 0.004 0.000 1.047 253 K CA 1.866 58.157 56.287 0.007 0.000 0.928 253 K CB 0.030 32.536 32.500 0.011 0.000 0.716 253 K HN 0.210 nan 8.250 nan 0.000 0.446 254 K N 0.303 120.704 120.400 0.003 0.000 2.002 254 K HA -0.109 4.211 4.320 0.000 0.000 0.209 254 K C 2.014 178.613 176.600 -0.002 0.000 1.048 254 K CA 1.315 57.602 56.287 -0.001 0.000 0.930 254 K CB -0.118 32.381 32.500 -0.002 0.000 0.714 254 K HN -0.067 nan 8.250 nan 0.000 0.438 255 V N 1.122 121.036 119.914 -0.000 0.000 2.594 255 V HA -0.210 3.910 4.120 0.000 0.000 0.253 255 V C 2.132 178.226 176.094 -0.000 0.000 1.069 255 V CA 1.954 64.254 62.300 -0.001 0.000 1.082 255 V CB -0.462 31.362 31.823 0.000 0.000 0.680 255 V HN 0.365 nan 8.190 nan 0.000 0.469 256 A N 0.335 123.156 122.820 0.001 0.000 2.021 256 A HA -0.069 4.251 4.320 0.000 0.000 0.216 256 A C 2.404 179.988 177.584 0.001 0.000 1.163 256 A CA 1.231 53.269 52.037 0.001 0.000 0.676 256 A CB -0.442 18.559 19.000 0.003 0.000 0.818 256 A HN 0.639 nan 8.150 nan 0.000 0.453 257 S N -0.302 115.398 115.700 -0.000 0.000 2.507 257 S HA -0.019 4.451 4.470 0.000 0.000 0.235 257 S C 1.636 176.234 174.600 -0.003 0.000 0.988 257 S CA 1.105 59.304 58.200 -0.002 0.000 0.944 257 S CB -0.590 62.607 63.200 -0.004 0.000 0.762 257 S HN 0.470 nan 8.310 nan 0.000 0.526 258 I N 0.681 121.249 120.570 -0.003 0.000 2.400 258 I HA 0.006 4.176 4.170 0.000 0.000 0.248 258 I C 2.306 178.422 176.117 -0.002 0.000 1.109 258 I CA 0.738 62.036 61.300 -0.004 0.000 1.425 258 I CB -0.142 37.856 38.000 -0.004 0.000 1.094 258 I HN 0.281 nan 8.210 nan 0.000 0.425 259 L N 0.156 121.379 121.223 -0.001 0.000 2.131 259 L HA -0.210 4.130 4.340 0.000 0.000 0.210 259 L C 2.455 179.325 176.870 0.000 0.000 1.092 259 L CA 0.956 55.796 54.840 -0.000 0.000 0.759 259 L CB -0.479 41.581 42.059 0.001 0.000 0.903 259 L HN 0.343 nan 8.230 nan 0.000 0.435 260 L N -0.475 120.748 121.223 0.000 0.000 2.376 260 L HA 0.001 4.341 4.340 0.000 0.000 0.219 260 L C 1.981 178.851 176.870 -0.000 0.000 1.133 260 L CA 1.737 56.577 54.840 0.001 0.000 0.816 260 L CB -0.407 41.653 42.059 0.002 0.000 0.933 260 L HN 0.068 nan 8.230 nan 0.000 0.449 261 A N -1.531 121.288 122.820 -0.001 0.000 2.324 261 A HA 0.283 4.603 4.320 0.000 0.000 0.220 261 A C 1.943 179.526 177.584 -0.002 0.000 1.209 261 A CA 0.040 52.076 52.037 -0.002 0.000 0.918 261 A CB -0.256 18.741 19.000 -0.004 0.000 0.959 261 A HN 0.370 nan 8.150 nan 0.000 0.507 262 L N -0.376 120.846 121.223 -0.002 0.000 1.970 262 L HA -0.206 4.134 4.340 0.000 0.000 0.212 262 L C 2.690 179.560 176.870 -0.000 0.000 1.071 262 L CA 2.059 56.898 54.840 -0.001 0.000 0.751 262 L CB -1.213 40.845 42.059 -0.001 0.000 0.889 262 L HN 0.325 nan 8.230 nan 0.000 0.432 263 T N -1.114 113.440 114.554 0.000 0.000 2.684 263 T HA -0.362 3.988 4.350 0.000 0.000 0.267 263 T C 1.696 176.396 174.700 0.001 0.000 1.032 263 T CA 1.775 63.875 62.100 0.001 0.000 1.155 263 T CB -0.260 68.609 68.868 0.001 0.000 0.857 263 T HN 0.299 nan 8.240 nan 0.000 0.457 264 Q N -0.880 118.920 119.800 0.000 0.000 2.373 264 Q HA 0.307 4.647 4.340 0.000 0.000 0.206 264 Q C 1.627 177.627 176.000 -0.000 0.000 0.942 264 Q CA 0.157 55.961 55.803 0.000 0.000 0.953 264 Q CB -0.012 28.726 28.738 0.001 0.000 1.022 264 Q HN 0.486 nan 8.270 nan 0.000 0.502 265 M N -0.611 118.989 119.600 -0.001 0.000 2.421 265 M HA 0.068 4.548 4.480 0.000 0.000 0.258 265 M C -0.111 176.189 176.300 -0.000 0.000 1.122 265 M CA -0.025 55.274 55.300 -0.001 0.000 1.078 265 M CB 0.659 33.258 32.600 -0.001 0.000 1.380 265 M HN 0.112 nan 8.290 nan 0.000 0.499 266 D N 0.275 120.675 120.400 -0.000 0.000 2.182 266 D HA 0.133 4.773 4.640 0.000 0.000 0.284 266 D C 0.713 177.014 176.300 0.000 0.000 1.152 266 D CA -0.106 53.894 54.000 0.000 0.000 1.032 266 D CB -0.349 40.451 40.800 0.000 0.000 1.140 266 D HN 0.080 nan 8.370 nan 0.000 0.505 267 Q N -1.049 118.751 119.800 0.001 0.000 1.548 267 Q HA -0.173 4.167 4.340 0.000 0.000 0.362 267 Q C -0.543 175.457 176.000 0.001 0.000 0.909 267 Q CA 1.720 57.523 55.803 0.001 0.000 0.779 267 Q CB -0.955 27.784 28.738 0.001 0.000 3.939 267 Q HN 0.452 nan 8.270 nan 0.000 0.634 268 D N 0.000 120.401 120.400 0.001 0.000 6.856 268 D HA 0.000 4.640 4.640 0.000 0.000 0.175 268 D CA 0.000 54.001 54.000 0.001 0.000 0.868 268 D CB 0.000 40.801 40.800 0.001 0.000 0.688 268 D HN 0.000 nan 8.370 nan 0.000 0.683