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 1fml_1_A DATA FIRST_RESID 7 DATA SEQUENCE LPFPYEFREL NPEEDKLVKA NLGAFPTTYV KLGPKGYMVY RPYLKDAANI DATA SEQUENCE YNMPLRPTDV FVASYQRSGT TMTQELVWLI ENDLNFEAAK TYMSLRYIYL DATA SEQUENCE DGFMIYDPEK QEEYNDILPN PENLDMERYL GLLEYSSRPG SSLLAAVPPT DATA SEQUENCE EKRFVKTHLP LSLMPPNMLD TVKMVYLARD PRDVAVSSFH HARLLYLLNK DATA SEQUENCE QSNFKDFWEM FHRGLYTLTP YFEHVKEAWA KRHDPNMLFL FYEDYLKDLP DATA SEQUENCE GCIARIADFL GKKLSEEQIQ RLCEHLNFEK FKNNGAVNME DYREIGILAD DATA SEQUENCE GEHFIRKGKA GCWRDYFDEE MTKQAEKWIK DNLKDTDLRY P 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.930 176.870 0.100 0.000 1.165 7 L CA 0.000 54.902 54.840 0.104 0.000 0.813 7 L CB 0.000 42.162 42.059 0.171 0.000 0.961 8 P HA 0.309 nan 4.420 nan 0.000 0.287 8 P C -1.014 176.259 177.300 -0.046 0.000 1.270 8 P CA -0.526 62.593 63.100 0.032 0.000 0.844 8 P CB 1.123 32.828 31.700 0.009 0.000 1.068 9 F N 4.755 124.578 119.950 -0.213 0.000 2.506 9 F HA 0.143 4.668 4.527 -0.003 0.000 0.369 9 F C -0.992 174.562 175.800 -0.410 0.000 1.114 9 F CA -2.134 55.620 58.000 -0.409 0.000 1.121 9 F CB 0.120 39.013 39.000 -0.179 0.000 1.104 9 F HN 0.221 nan 8.300 nan 0.000 0.564 10 P HA -0.103 nan 4.420 nan 0.000 0.244 10 P C -0.971 175.848 177.300 -0.802 0.000 1.211 10 P CA 0.924 63.522 63.100 -0.837 0.000 0.760 10 P CB -0.362 30.826 31.700 -0.855 0.000 0.961 11 Y N -0.472 119.319 120.300 -0.848 0.000 2.485 11 Y HA 0.412 4.959 4.550 -0.005 0.000 0.345 11 Y C 1.083 176.932 175.900 -0.085 0.000 0.998 11 Y CA -1.269 56.528 58.100 -0.506 0.000 1.059 11 Y CB 2.128 40.202 38.460 -0.644 0.000 1.234 11 Y HN -0.215 nan 8.280 nan 0.000 0.461 12 E N 1.867 122.197 120.200 0.217 0.000 2.303 12 E HA 0.490 4.837 4.350 -0.005 0.000 0.254 12 E C -1.526 175.248 176.600 0.290 0.000 0.979 12 E CA -0.914 55.602 56.400 0.194 0.000 0.843 12 E CB 2.614 32.328 29.700 0.024 0.000 1.245 12 E HN 0.473 nan 8.360 nan 0.000 0.413 13 F N -1.058 118.981 119.950 0.148 0.000 2.626 13 F HA 0.649 5.173 4.527 -0.005 0.000 0.311 13 F C -1.093 174.759 175.800 0.087 0.000 1.088 13 F CA -1.208 56.870 58.000 0.130 0.000 0.949 13 F CB 1.219 40.323 39.000 0.174 0.000 1.322 13 F HN 0.373 nan 8.300 nan 0.000 0.461 14 R N 0.832 121.513 120.500 0.302 0.000 2.744 14 R HA 0.568 4.905 4.340 -0.005 0.000 0.279 14 R C -1.143 175.316 176.300 0.264 0.000 0.977 14 R CA -0.881 55.318 56.100 0.164 0.000 0.906 14 R CB 2.077 32.411 30.300 0.058 0.000 1.197 14 R HN 0.599 nan 8.270 nan 0.000 0.463 15 E N 1.790 122.111 120.200 0.203 0.000 2.391 15 E HA 0.157 4.505 4.350 -0.005 0.000 0.255 15 E C 0.070 176.735 176.600 0.109 0.000 1.187 15 E CA -0.391 56.114 56.400 0.175 0.000 0.941 15 E CB 0.567 30.349 29.700 0.136 0.000 1.010 15 E HN 0.427 nan 8.360 nan 0.000 0.458 16 L N 1.873 123.150 121.223 0.090 0.000 2.417 16 L HA 0.077 4.414 4.340 -0.005 0.000 0.268 16 L C 0.793 177.685 176.870 0.037 0.000 1.158 16 L CA -0.602 54.270 54.840 0.053 0.000 0.819 16 L CB 0.186 42.276 42.059 0.051 0.000 1.112 16 L HN 0.504 nan 8.230 nan 0.000 0.458 17 N N 2.020 120.729 118.700 0.015 0.000 2.379 17 N HA 0.262 4.999 4.740 -0.005 0.000 0.260 17 N C -2.250 173.264 175.510 0.007 0.000 1.254 17 N CA -1.464 51.592 53.050 0.009 0.000 0.958 17 N CB -0.038 38.447 38.487 -0.004 0.000 1.208 17 N HN 0.161 nan 8.380 nan 0.000 0.532 18 P HA -0.193 nan 4.420 nan 0.000 0.214 18 P C 0.665 177.964 177.300 -0.002 0.000 1.163 18 P CA 1.790 64.893 63.100 0.006 0.000 0.889 18 P CB 0.084 31.786 31.700 0.004 0.000 0.790 19 E N -0.102 120.091 120.200 -0.012 0.000 2.013 19 E HA -0.240 4.107 4.350 -0.005 0.000 0.202 19 E C 2.032 178.613 176.600 -0.031 0.000 1.018 19 E CA 1.411 57.796 56.400 -0.024 0.000 0.834 19 E CB -0.653 29.026 29.700 -0.035 0.000 0.770 19 E HN 0.411 nan 8.360 nan 0.000 0.459 20 E N 0.762 120.939 120.200 -0.038 0.000 2.086 20 E HA -0.270 4.077 4.350 -0.005 0.000 0.200 20 E C 1.966 178.552 176.600 -0.023 0.000 1.012 20 E CA 1.620 57.990 56.400 -0.049 0.000 0.812 20 E CB -0.204 29.467 29.700 -0.049 0.000 0.743 20 E HN 0.209 nan 8.360 nan 0.000 0.453 21 D N 0.382 120.784 120.400 0.003 0.000 2.144 21 D HA -0.160 4.478 4.640 -0.005 0.000 0.199 21 D C 1.877 178.195 176.300 0.030 0.000 0.984 21 D CA 1.175 55.194 54.000 0.030 0.000 0.834 21 D CB 0.028 40.851 40.800 0.039 0.000 0.955 21 D HN 0.032 nan 8.370 nan 0.000 0.465 22 K N -0.297 120.111 120.400 0.013 0.000 2.032 22 K HA -0.177 4.141 4.320 -0.005 0.000 0.209 22 K C 2.030 178.637 176.600 0.012 0.000 1.048 22 K CA 1.043 57.338 56.287 0.013 0.000 0.927 22 K CB -0.257 32.245 32.500 0.002 0.000 0.712 22 K HN 0.139 nan 8.250 nan 0.000 0.441 23 L N 1.004 122.221 121.223 -0.010 0.000 2.027 23 L HA -0.111 4.226 4.340 -0.005 0.000 0.206 23 L C 2.055 178.927 176.870 0.004 0.000 1.074 23 L CA 1.446 56.272 54.840 -0.023 0.000 0.745 23 L CB -0.685 41.332 42.059 -0.071 0.000 0.898 23 L HN 0.044 nan 8.230 nan 0.000 0.433 24 V N 0.247 120.170 119.914 0.015 0.000 2.255 24 V HA -0.294 3.823 4.120 -0.005 0.000 0.247 24 V C 2.679 178.851 176.094 0.130 0.000 1.051 24 V CA 1.897 64.242 62.300 0.075 0.000 1.018 24 V CB -0.761 31.123 31.823 0.102 0.000 0.641 24 V HN 0.430 nan 8.190 nan 0.000 0.445 25 K N 0.206 120.671 120.400 0.110 0.000 2.360 25 K HA -0.020 4.297 4.320 -0.005 0.000 0.201 25 K C 1.944 178.608 176.600 0.107 0.000 1.046 25 K CA 1.250 57.607 56.287 0.116 0.000 0.945 25 K CB -0.655 31.897 32.500 0.086 0.000 0.750 25 K HN 0.523 nan 8.250 nan 0.000 0.464 26 A N 1.056 123.928 122.820 0.086 0.000 2.206 26 A HA -0.030 4.287 4.320 -0.005 0.000 0.211 26 A C 1.504 179.154 177.584 0.110 0.000 1.158 26 A CA 0.763 52.847 52.037 0.079 0.000 0.761 26 A CB -0.011 19.017 19.000 0.047 0.000 0.801 26 A HN 0.244 nan 8.150 nan 0.000 0.473 27 N N -1.203 117.584 118.700 0.144 0.000 2.594 27 N HA 0.133 4.870 4.740 -0.005 0.000 0.237 27 N C -0.013 175.638 175.510 0.235 0.000 1.057 27 N CA 0.496 53.666 53.050 0.199 0.000 0.883 27 N CB 0.193 38.805 38.487 0.209 0.000 1.538 27 N HN 0.289 nan 8.380 nan 0.000 0.451 28 L N 1.277 122.659 121.223 0.264 0.000 3.062 28 L HA 0.418 4.755 4.340 -0.005 0.000 0.255 28 L C 1.717 178.755 176.870 0.280 0.000 1.274 28 L CA -0.100 54.930 54.840 0.317 0.000 1.047 28 L CB 0.686 43.007 42.059 0.437 0.000 1.402 28 L HN 0.081 nan 8.230 nan 0.000 0.550 29 G N 0.167 109.088 108.800 0.202 0.000 2.421 29 G HA2 -0.249 3.708 3.960 -0.005 0.000 0.216 29 G HA3 -0.249 3.708 3.960 -0.005 0.000 0.216 29 G C 1.675 176.664 174.900 0.148 0.000 1.171 29 G CA 0.855 46.046 45.100 0.153 0.000 0.775 29 G HN 0.474 nan 8.290 nan 0.000 0.543 30 A N -0.260 122.657 122.820 0.162 0.000 2.070 30 A HA 0.185 4.503 4.320 -0.005 0.000 0.220 30 A C 0.951 178.650 177.584 0.192 0.000 1.159 30 A CA 0.196 52.321 52.037 0.146 0.000 0.656 30 A CB -0.387 18.700 19.000 0.145 0.000 0.800 30 A HN 0.268 nan 8.150 nan 0.000 0.453 31 F N 0.198 120.192 119.950 0.072 0.000 2.456 31 F HA 0.390 4.914 4.527 -0.005 0.000 0.358 31 F C -1.584 174.204 175.800 -0.021 0.000 1.095 31 F CA -2.422 55.614 58.000 0.060 0.000 1.216 31 F CB 1.096 40.189 39.000 0.154 0.000 1.125 31 F HN -0.053 nan 8.300 nan 0.000 0.549 32 P HA -0.074 nan 4.420 nan 0.000 0.217 32 P C -0.203 176.784 177.300 -0.523 0.000 1.150 32 P CA 1.249 63.928 63.100 -0.703 0.000 0.832 32 P CB -0.009 30.952 31.700 -1.232 0.000 0.787 33 T N 0.426 114.608 114.554 -0.619 0.000 2.832 33 T HA 0.330 4.677 4.350 -0.005 0.000 0.296 33 T C 0.468 175.178 174.700 0.016 0.000 0.968 33 T CA -0.293 61.705 62.100 -0.170 0.000 1.107 33 T CB 0.507 69.350 68.868 -0.041 0.000 0.916 33 T HN 0.126 nan 8.240 nan 0.000 0.517 34 T N 0.940 115.487 114.554 -0.011 0.000 2.944 34 T HA 0.633 4.981 4.350 -0.005 0.000 0.284 34 T C -0.535 174.116 174.700 -0.081 0.000 1.010 34 T CA -0.787 61.303 62.100 -0.016 0.000 1.025 34 T CB 0.643 69.529 68.868 0.031 0.000 1.079 34 T HN 0.459 nan 8.240 nan 0.000 0.516 35 Y N -0.333 119.982 120.300 0.024 0.000 2.480 35 Y HA 0.704 5.252 4.550 -0.004 0.000 0.323 35 Y C 0.157 176.050 175.900 -0.013 0.000 1.267 35 Y CA -0.817 57.250 58.100 -0.054 0.000 1.336 35 Y CB 1.688 40.075 38.460 -0.123 0.000 1.361 35 Y HN 0.523 nan 8.280 nan 0.000 0.518 36 V N 1.118 121.149 119.914 0.196 0.000 2.924 36 V HA 0.204 4.321 4.120 -0.005 0.000 0.300 36 V C -1.179 174.999 176.094 0.140 0.000 1.227 36 V CA -1.649 60.735 62.300 0.140 0.000 0.954 36 V CB 2.262 34.095 31.823 0.018 0.000 1.055 36 V HN 0.567 nan 8.190 nan 0.000 0.429 37 K N 3.575 124.069 120.400 0.157 0.000 2.285 37 K HA 0.503 4.820 4.320 -0.005 0.000 0.286 37 K C -0.909 175.805 176.600 0.189 0.000 1.072 37 K CA -0.513 55.846 56.287 0.121 0.000 0.913 37 K CB 1.729 34.268 32.500 0.066 0.000 1.067 37 K HN 0.380 nan 8.250 nan 0.000 0.479 38 L N 1.988 123.317 121.223 0.178 0.000 2.317 38 L HA 0.475 4.812 4.340 -0.005 0.000 0.281 38 L C 0.352 177.269 176.870 0.078 0.000 1.024 38 L CA 0.892 55.871 54.840 0.233 0.000 0.810 38 L CB 1.356 43.597 42.059 0.304 0.000 1.240 38 L HN 0.922 nan 8.230 nan 0.000 0.427 39 G N 4.740 113.533 108.800 -0.012 0.000 2.860 39 G HA2 -0.180 3.777 3.960 -0.005 0.000 0.553 39 G HA3 -0.180 3.777 3.960 -0.005 0.000 0.553 39 G C -1.980 172.790 174.900 -0.218 0.000 1.439 39 G CA -0.254 44.621 45.100 -0.375 0.000 0.879 39 G HN 0.618 nan 8.290 nan 0.000 0.545 40 P HA -0.083 nan 4.420 nan 0.000 0.217 40 P C 1.290 178.486 177.300 -0.172 0.000 1.150 40 P CA 1.729 64.749 63.100 -0.134 0.000 0.832 40 P CB -0.008 31.642 31.700 -0.084 0.000 0.787 41 K N -0.937 119.302 120.400 -0.270 0.000 2.486 41 K HA 0.180 4.497 4.320 -0.005 0.000 0.194 41 K C 1.128 177.490 176.600 -0.398 0.000 1.033 41 K CA 0.539 56.600 56.287 -0.377 0.000 1.004 41 K CB -0.486 31.654 32.500 -0.600 0.000 0.798 41 K HN 0.147 nan 8.250 nan 0.000 0.495 42 G N 1.908 110.549 108.800 -0.266 0.000 2.314 42 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.292 42 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.292 42 G C -0.502 174.326 174.900 -0.119 0.000 1.059 42 G CA -0.196 44.817 45.100 -0.145 0.000 0.982 42 G HN 0.333 nan 8.290 nan 0.000 0.505 43 Y N -0.665 119.609 120.300 -0.044 0.000 2.610 43 Y HA 0.243 4.791 4.550 -0.003 0.000 0.332 43 Y C 1.601 177.477 175.900 -0.040 0.000 1.201 43 Y CA -0.443 57.641 58.100 -0.027 0.000 1.465 43 Y CB 0.507 38.960 38.460 -0.013 0.000 1.283 43 Y HN 0.203 nan 8.280 nan 0.000 0.563 44 M N 5.513 125.169 119.600 0.094 0.000 2.194 44 M HA 0.201 4.679 4.480 -0.005 0.000 0.347 44 M C -0.585 175.712 176.300 -0.007 0.000 1.439 44 M CA -0.178 55.089 55.300 -0.055 0.000 1.131 44 M CB -0.189 32.230 32.600 -0.303 0.000 1.733 44 M HN 0.473 nan 8.290 nan 0.000 0.467 45 V N 2.579 122.534 119.914 0.068 0.000 2.823 45 V HA 0.540 4.657 4.120 -0.005 0.000 0.312 45 V C -0.944 175.224 176.094 0.122 0.000 1.072 45 V CA -1.133 61.197 62.300 0.049 0.000 0.937 45 V CB 1.579 33.373 31.823 -0.050 0.000 1.013 45 V HN 0.664 nan 8.190 nan 0.000 0.430 46 Y N 2.309 122.663 120.300 0.091 0.000 2.526 46 Y HA 0.260 4.807 4.550 -0.004 0.000 0.330 46 Y C 1.996 177.892 175.900 -0.005 0.000 1.156 46 Y CA 0.928 58.998 58.100 -0.051 0.000 1.419 46 Y CB 0.651 39.049 38.460 -0.102 0.000 1.250 46 Y HN 0.852 nan 8.280 nan 0.000 0.540 47 R N 3.472 124.034 120.500 0.103 0.000 2.159 47 R HA -0.248 4.089 4.340 -0.005 0.000 0.252 47 R C -1.000 175.320 176.300 0.034 0.000 1.144 47 R CA 2.447 58.559 56.100 0.020 0.000 0.961 47 R CB -1.216 29.078 30.300 -0.010 0.000 0.877 47 R HN 0.536 nan 8.270 nan 0.000 0.444 48 P HA -0.207 nan 4.420 nan 0.000 0.217 48 P C 0.678 178.080 177.300 0.169 0.000 1.151 48 P CA 1.286 64.437 63.100 0.086 0.000 0.849 48 P CB -0.295 31.450 31.700 0.073 0.000 0.787 49 Y N 0.579 120.900 120.300 0.034 0.000 2.173 49 Y HA -0.290 4.258 4.550 -0.004 0.000 0.282 49 Y C 1.954 177.929 175.900 0.124 0.000 1.192 49 Y CA 1.445 59.588 58.100 0.072 0.000 1.176 49 Y CB -1.160 37.291 38.460 -0.015 0.000 0.969 49 Y HN -0.156 nan 8.280 nan 0.000 0.519 50 L N 0.757 121.996 121.223 0.028 0.000 2.021 50 L HA -0.359 3.978 4.340 -0.005 0.000 0.215 50 L C 2.671 179.434 176.870 -0.178 0.000 1.074 50 L CA 2.417 57.196 54.840 -0.103 0.000 0.760 50 L CB -0.954 41.010 42.059 -0.158 0.000 0.889 50 L HN 0.336 nan 8.230 nan 0.000 0.433 51 K N -0.453 119.881 120.400 -0.110 0.000 2.211 51 K HA -0.251 4.066 4.320 -0.005 0.000 0.204 51 K C 1.222 177.702 176.600 -0.200 0.000 1.047 51 K CA 2.280 58.495 56.287 -0.120 0.000 0.935 51 K CB -0.221 32.234 32.500 -0.075 0.000 0.728 51 K HN 0.254 nan 8.250 nan 0.000 0.452 52 D N -0.289 119.944 120.400 -0.278 0.000 2.441 52 D HA 0.252 4.889 4.640 -0.005 0.000 0.210 52 D C 1.653 177.701 176.300 -0.419 0.000 1.102 52 D CA 0.552 54.346 54.000 -0.343 0.000 0.840 52 D CB 0.519 41.037 40.800 -0.471 0.000 0.990 52 D HN 0.266 nan 8.370 nan 0.000 0.505 53 A N 0.982 123.408 122.820 -0.658 0.000 1.896 53 A HA -0.227 4.090 4.320 -0.005 0.000 0.220 53 A C 2.332 179.580 177.584 -0.560 0.000 1.206 53 A CA 2.513 54.104 52.037 -0.743 0.000 0.647 53 A CB -1.108 17.429 19.000 -0.772 0.000 0.828 53 A HN 0.314 nan 8.150 nan 0.000 0.455 54 A N -0.549 121.933 122.820 -0.563 0.000 1.930 54 A HA -0.158 4.160 4.320 -0.005 0.000 0.217 54 A C 1.909 179.486 177.584 -0.011 0.000 1.175 54 A CA 1.659 53.542 52.037 -0.257 0.000 0.627 54 A CB -0.569 18.337 19.000 -0.157 0.000 0.815 54 A HN 0.597 nan 8.150 nan 0.000 0.443 55 N N 0.371 119.028 118.700 -0.072 0.000 2.142 55 N HA -0.083 4.654 4.740 -0.005 0.000 0.186 55 N C 1.655 177.191 175.510 0.044 0.000 1.023 55 N CA 1.543 54.582 53.050 -0.018 0.000 0.852 55 N CB -0.452 37.989 38.487 -0.078 0.000 0.998 55 N HN 0.566 nan 8.380 nan 0.000 0.424 56 I N -0.032 120.569 120.570 0.051 0.000 2.226 56 I HA -0.287 3.880 4.170 -0.005 0.000 0.245 56 I C 2.137 178.372 176.117 0.197 0.000 1.100 56 I CA 0.962 62.348 61.300 0.143 0.000 1.374 56 I CB -0.351 37.780 38.000 0.219 0.000 1.057 56 I HN 0.053 nan 8.210 nan 0.000 0.413 57 Y N 1.985 122.376 120.300 0.152 0.000 2.315 57 Y HA -0.215 4.332 4.550 -0.006 0.000 0.288 57 Y C 1.820 177.800 175.900 0.135 0.000 1.154 57 Y CA 1.584 59.813 58.100 0.215 0.000 1.229 57 Y CB -0.072 38.607 38.460 0.365 0.000 0.980 57 Y HN 0.224 nan 8.280 nan 0.000 0.540 58 N N 0.308 119.119 118.700 0.184 0.000 2.200 58 N HA 0.102 4.839 4.740 -0.005 0.000 0.224 58 N C -0.137 175.406 175.510 0.056 0.000 1.179 58 N CA 0.183 53.294 53.050 0.101 0.000 0.877 58 N CB -0.071 38.504 38.487 0.147 0.000 1.072 58 N HN 0.423 nan 8.380 nan 0.000 0.519 59 M N 0.675 120.310 119.600 0.060 0.000 2.260 59 M HA 0.267 4.744 4.480 -0.005 0.000 0.348 59 M C -2.463 173.867 176.300 0.049 0.000 1.342 59 M CA -0.622 54.714 55.300 0.060 0.000 1.040 59 M CB -0.191 32.467 32.600 0.095 0.000 1.810 59 M HN -0.294 nan 8.290 nan 0.000 0.453 60 P HA 0.225 nan 4.420 nan 0.000 0.266 60 P C -0.919 176.412 177.300 0.052 0.000 1.215 60 P CA 0.113 63.234 63.100 0.035 0.000 0.763 60 P CB 0.527 32.244 31.700 0.028 0.000 0.806 61 L N 4.240 125.490 121.223 0.044 0.000 2.400 61 L HA 0.583 4.920 4.340 -0.005 0.000 0.264 61 L C 0.898 177.794 176.870 0.045 0.000 1.061 61 L CA -0.885 53.994 54.840 0.065 0.000 0.799 61 L CB 1.077 43.162 42.059 0.043 0.000 1.240 61 L HN 0.264 nan 8.230 nan 0.000 0.461 62 R N 0.739 121.271 120.500 0.053 0.000 2.686 62 R HA 0.296 4.633 4.340 -0.005 0.000 0.283 62 R C -1.901 174.407 176.300 0.015 0.000 0.978 62 R CA -1.602 54.513 56.100 0.025 0.000 0.897 62 R CB 1.906 32.218 30.300 0.020 0.000 1.192 62 R HN 0.337 nan 8.270 nan 0.000 0.457 63 P HA -0.199 nan 4.420 nan 0.000 0.219 63 P C 0.900 178.180 177.300 -0.032 0.000 1.146 63 P CA 1.569 64.659 63.100 -0.018 0.000 0.808 63 P CB 0.182 31.868 31.700 -0.023 0.000 0.779 64 T N -4.899 109.632 114.554 -0.039 0.000 3.100 64 T HA 0.042 4.389 4.350 -0.005 0.000 0.253 64 T C 0.502 175.140 174.700 -0.103 0.000 1.118 64 T CA -0.272 61.783 62.100 -0.074 0.000 1.058 64 T CB -0.727 68.094 68.868 -0.077 0.000 0.953 64 T HN -0.068 nan 8.240 nan 0.000 0.515 65 D N 1.959 122.335 120.400 -0.040 0.000 2.458 65 D HA 0.301 4.938 4.640 -0.005 0.000 0.243 65 D C -0.443 175.869 176.300 0.020 0.000 1.146 65 D CA 0.080 54.072 54.000 -0.014 0.000 0.877 65 D CB 1.362 42.253 40.800 0.152 0.000 1.176 65 D HN 0.121 nan 8.370 nan 0.000 0.461 66 V N 3.553 123.402 119.914 -0.110 0.000 2.487 66 V HA 0.349 4.466 4.120 -0.005 0.000 0.298 66 V C -0.412 175.758 176.094 0.127 0.000 1.028 66 V CA -0.799 61.499 62.300 -0.003 0.000 0.860 66 V CB 1.029 32.712 31.823 -0.234 0.000 0.991 66 V HN 0.286 nan 8.190 nan 0.000 0.427 67 F N 3.300 123.311 119.950 0.102 0.000 2.443 67 F HA 0.640 5.165 4.527 -0.004 0.000 0.335 67 F C 0.124 176.047 175.800 0.204 0.000 1.104 67 F CA -0.823 57.278 58.000 0.167 0.000 1.013 67 F CB 2.121 41.204 39.000 0.139 0.000 1.136 67 F HN 0.161 nan 8.300 nan 0.000 0.470 68 V N 3.821 123.954 119.914 0.366 0.000 2.304 68 V HA 0.717 4.834 4.120 -0.005 0.000 0.278 68 V C -0.087 176.113 176.094 0.177 0.000 1.018 68 V CA -0.642 61.809 62.300 0.252 0.000 0.814 68 V CB 0.782 32.732 31.823 0.213 0.000 1.021 68 V HN 0.879 nan 8.190 nan 0.000 0.440 69 A N 4.260 127.189 122.820 0.181 0.000 2.299 69 A HA 1.057 5.374 4.320 -0.005 0.000 0.332 69 A C -0.005 177.533 177.584 -0.077 0.000 1.131 69 A CA 0.043 52.180 52.037 0.167 0.000 0.844 69 A CB 1.783 20.994 19.000 0.352 0.000 1.251 69 A HN 1.529 nan 8.150 nan 0.000 0.486 70 S N -0.807 114.874 115.700 -0.032 0.000 2.735 70 S HA 0.333 4.800 4.470 -0.005 0.000 0.279 70 S C -1.207 173.437 174.600 0.073 0.000 0.989 70 S CA -0.696 57.304 58.200 -0.334 0.000 0.883 70 S CB -0.412 62.643 63.200 -0.241 0.000 1.117 70 S HN 1.649 nan 8.310 nan 0.000 0.458 71 Y N 3.332 123.474 120.300 -0.263 0.000 2.346 71 Y HA 0.400 4.948 4.550 -0.004 0.000 0.330 71 Y C 0.976 176.783 175.900 -0.154 0.000 1.178 71 Y CA 0.201 58.086 58.100 -0.359 0.000 1.331 71 Y CB 0.801 39.066 38.460 -0.325 0.000 1.253 71 Y HN 0.899 nan 8.280 nan 0.000 0.529 72 Q N 4.957 124.180 119.800 -0.962 0.000 2.369 72 Q HA 0.113 4.450 4.340 -0.005 0.000 0.295 72 Q C -0.273 175.577 176.000 -0.249 0.000 1.075 72 Q CA -0.190 55.078 55.803 -0.892 0.000 0.941 72 Q CB 0.324 28.444 28.738 -1.030 0.000 1.260 72 Q HN 0.780 nan 8.270 nan 0.000 0.417 73 R N 0.360 120.722 120.500 -0.229 0.000 3.774 73 R HA -0.129 4.208 4.340 -0.005 0.000 0.320 73 R C -0.428 175.784 176.300 -0.147 0.000 1.175 73 R CA 0.975 56.966 56.100 -0.180 0.000 0.849 73 R CB -2.973 27.245 30.300 -0.136 0.000 1.365 73 R HN 0.784 nan 8.270 nan 0.000 0.502 74 S N -1.101 114.552 115.700 -0.078 0.000 2.559 74 S HA 0.398 4.865 4.470 -0.005 0.000 0.226 74 S C 1.188 175.804 174.600 0.028 0.000 1.000 74 S CA 0.426 58.596 58.200 -0.049 0.000 0.948 74 S CB 1.571 64.801 63.200 0.051 0.000 0.870 74 S HN 0.805 nan 8.310 nan 0.000 0.497 75 G N 1.259 110.088 108.800 0.049 0.000 2.173 75 G HA2 -0.211 3.747 3.960 -0.005 0.000 0.142 75 G HA3 -0.211 3.747 3.960 -0.005 0.000 0.142 75 G C 0.681 175.704 174.900 0.204 0.000 1.019 75 G CA 0.200 45.465 45.100 0.276 0.000 0.699 75 G HN 0.358 nan 8.290 nan 0.000 0.495 76 T N 1.171 115.789 114.554 0.107 0.000 2.607 76 T HA -0.199 4.148 4.350 -0.005 0.000 0.267 76 T C 2.548 177.287 174.700 0.066 0.000 1.049 76 T CA 2.566 64.711 62.100 0.075 0.000 1.162 76 T CB -0.803 68.113 68.868 0.079 0.000 0.863 76 T HN 0.447 nan 8.240 nan 0.000 0.424 77 T N 2.848 117.464 114.554 0.103 0.000 2.607 77 T HA -0.159 4.188 4.350 -0.005 0.000 0.267 77 T C 2.112 176.927 174.700 0.193 0.000 1.049 77 T CA 1.754 63.956 62.100 0.170 0.000 1.162 77 T CB -0.616 68.436 68.868 0.307 0.000 0.863 77 T HN 0.334 nan 8.240 nan 0.000 0.424 78 M N 1.049 120.717 119.600 0.114 0.000 2.088 78 M HA -0.174 4.303 4.480 -0.005 0.000 0.256 78 M C 2.646 178.916 176.300 -0.051 0.000 1.071 78 M CA 1.983 57.193 55.300 -0.152 0.000 1.097 78 M CB -1.346 31.091 32.600 -0.272 0.000 1.315 78 M HN 0.272 nan 8.290 nan 0.000 0.406 79 T N 0.176 114.780 114.554 0.083 0.000 2.652 79 T HA -0.221 4.126 4.350 -0.005 0.000 0.267 79 T C 1.802 176.609 174.700 0.180 0.000 1.039 79 T CA 1.659 63.861 62.100 0.169 0.000 1.153 79 T CB -0.474 68.532 68.868 0.230 0.000 0.863 79 T HN 0.468 nan 8.240 nan 0.000 0.428 80 Q N 0.397 120.251 119.800 0.090 0.000 2.077 80 Q HA -0.217 4.121 4.340 -0.005 0.000 0.206 80 Q C 2.478 178.667 176.000 0.316 0.000 0.989 80 Q CA 1.751 57.569 55.803 0.025 0.000 0.853 80 Q CB -0.223 28.111 28.738 -0.673 0.000 0.907 80 Q HN 0.441 nan 8.270 nan 0.000 0.418 81 E N 0.788 121.135 120.200 0.245 0.000 2.077 81 E HA -0.149 4.198 4.350 -0.005 0.000 0.193 81 E C 1.748 178.542 176.600 0.324 0.000 0.989 81 E CA 1.086 57.682 56.400 0.327 0.000 0.800 81 E CB -0.191 29.773 29.700 0.440 0.000 0.746 81 E HN 0.307 nan 8.360 nan 0.000 0.452 82 L N -0.648 120.716 121.223 0.234 0.000 2.005 82 L HA -0.136 4.201 4.340 -0.005 0.000 0.207 82 L C 2.455 179.475 176.870 0.251 0.000 1.072 82 L CA 0.969 55.925 54.840 0.193 0.000 0.744 82 L CB -0.512 41.615 42.059 0.114 0.000 0.895 82 L HN 0.079 nan 8.230 nan 0.000 0.433 83 V N -1.172 118.940 119.914 0.330 0.000 2.392 83 V HA -0.317 3.800 4.120 -0.005 0.000 0.249 83 V C 2.057 178.427 176.094 0.459 0.000 1.059 83 V CA 2.023 64.557 62.300 0.391 0.000 1.051 83 V CB -0.574 31.536 31.823 0.478 0.000 0.658 83 V HN 0.582 nan 8.190 nan 0.000 0.455 84 W N 0.061 121.548 121.300 0.312 0.000 2.379 84 W HA -0.104 4.553 4.660 -0.005 0.000 0.307 84 W C 2.245 178.763 176.519 -0.001 0.000 1.200 84 W CA 1.478 58.880 57.345 0.095 0.000 1.297 84 W CB -0.194 29.241 29.460 -0.041 0.000 1.140 84 W HN 0.113 nan 8.180 nan 0.000 0.507 85 L N 0.113 121.517 121.223 0.303 0.000 2.012 85 L HA -0.285 4.052 4.340 -0.005 0.000 0.210 85 L C 2.396 179.209 176.870 -0.095 0.000 1.073 85 L CA 1.681 56.533 54.840 0.019 0.000 0.748 85 L CB -0.956 41.014 42.059 -0.149 0.000 0.891 85 L HN 0.010 nan 8.230 nan 0.000 0.431 86 I N -0.554 120.018 120.570 0.003 0.000 2.151 86 I HA -0.296 3.871 4.170 -0.005 0.000 0.243 86 I C 2.534 178.633 176.117 -0.029 0.000 1.080 86 I CA 1.270 62.576 61.300 0.009 0.000 1.339 86 I CB -0.365 37.685 38.000 0.083 0.000 1.039 86 I HN 0.319 nan 8.210 nan 0.000 0.409 87 E N 0.481 120.665 120.200 -0.027 0.000 2.152 87 E HA -0.066 4.281 4.350 -0.005 0.000 0.192 87 E C 0.783 177.272 176.600 -0.185 0.000 0.983 87 E CA 0.697 57.060 56.400 -0.061 0.000 0.818 87 E CB -0.285 29.441 29.700 0.044 0.000 0.758 87 E HN 0.522 nan 8.360 nan 0.000 0.467 88 N N 2.472 120.956 118.700 -0.361 0.000 2.558 88 N HA -0.009 4.728 4.740 -0.005 0.000 0.281 88 N C -0.867 174.489 175.510 -0.258 0.000 1.219 88 N CA 0.027 52.809 53.050 -0.447 0.000 0.942 88 N CB 0.416 38.302 38.487 -1.002 0.000 1.241 88 N HN -0.004 nan 8.380 nan 0.000 0.511 89 D N 1.204 121.508 120.400 -0.159 0.000 2.779 89 D HA -0.202 4.436 4.640 -0.005 0.000 0.223 89 D C 0.337 176.577 176.300 -0.100 0.000 1.227 89 D CA 0.372 54.316 54.000 -0.094 0.000 0.653 89 D CB -0.815 39.949 40.800 -0.059 0.000 0.973 89 D HN 0.258 nan 8.370 nan 0.000 0.402 90 L N -0.760 120.360 121.223 -0.172 0.000 3.936 90 L HA -0.266 4.071 4.340 -0.005 0.000 0.453 90 L C 1.024 177.744 176.870 -0.250 0.000 1.158 90 L CA 0.641 55.280 54.840 -0.335 0.000 0.831 90 L CB -1.705 40.297 42.059 -0.096 0.000 1.746 90 L HN 0.390 nan 8.230 nan 0.000 0.912 91 N N -0.220 118.387 118.700 -0.155 0.000 3.254 91 N HA 0.072 4.810 4.740 -0.005 0.000 0.308 91 N C 1.362 176.911 175.510 0.065 0.000 1.281 91 N CA -0.127 52.931 53.050 0.012 0.000 1.212 91 N CB -0.037 38.465 38.487 0.025 0.000 1.478 91 N HN 0.353 nan 8.380 nan 0.000 0.548 92 F N 0.589 120.563 119.950 0.039 0.000 2.141 92 F HA -0.254 4.270 4.527 -0.005 0.000 0.300 92 F C 2.287 178.091 175.800 0.006 0.000 1.079 92 F CA 1.110 59.098 58.000 -0.020 0.000 1.264 92 F CB -0.131 38.812 39.000 -0.095 0.000 1.011 92 F HN 0.332 nan 8.300 nan 0.000 0.487 93 E N 0.543 120.864 120.200 0.202 0.000 2.038 93 E HA -0.185 4.163 4.350 -0.005 0.000 0.195 93 E C 2.222 178.867 176.600 0.075 0.000 1.000 93 E CA 1.488 57.956 56.400 0.113 0.000 0.803 93 E CB -0.581 29.173 29.700 0.090 0.000 0.750 93 E HN 0.246 nan 8.360 nan 0.000 0.448 94 A N -0.022 122.869 122.820 0.117 0.000 2.119 94 A HA 0.127 4.444 4.320 -0.005 0.000 0.217 94 A C 2.130 179.707 177.584 -0.010 0.000 1.153 94 A CA 1.351 53.465 52.037 0.128 0.000 0.692 94 A CB -0.462 18.695 19.000 0.262 0.000 0.799 94 A HN 0.285 nan 8.150 nan 0.000 0.458 95 A N -0.137 122.649 122.820 -0.057 0.000 2.206 95 A HA 0.054 4.371 4.320 -0.005 0.000 0.211 95 A C 1.743 179.135 177.584 -0.321 0.000 1.158 95 A CA 0.843 52.608 52.037 -0.453 0.000 0.761 95 A CB -0.308 18.596 19.000 -0.160 0.000 0.801 95 A HN 0.509 nan 8.150 nan 0.000 0.473 96 K N 0.738 121.034 120.400 -0.173 0.000 2.504 96 K HA -0.027 4.290 4.320 -0.005 0.000 0.195 96 K C 0.498 176.937 176.600 -0.269 0.000 1.036 96 K CA 0.887 57.075 56.287 -0.166 0.000 0.984 96 K CB -0.283 32.161 32.500 -0.095 0.000 0.788 96 K HN 0.656 nan 8.250 nan 0.000 0.488 97 T N -1.338 113.042 114.554 -0.289 0.000 2.913 97 T HA 0.112 4.459 4.350 -0.005 0.000 0.297 97 T C 0.181 174.707 174.700 -0.289 0.000 1.029 97 T CA -0.737 61.195 62.100 -0.279 0.000 1.104 97 T CB 0.273 69.035 68.868 -0.177 0.000 0.964 97 T HN -0.000 nan 8.240 nan 0.000 0.532 98 Y N 1.926 122.135 120.300 -0.151 0.000 2.987 98 Y HA -0.044 4.503 4.550 -0.005 0.000 0.339 98 Y C 1.863 177.665 175.900 -0.163 0.000 1.272 98 Y CA -0.286 57.730 58.100 -0.141 0.000 1.562 98 Y CB 0.172 38.573 38.460 -0.098 0.000 1.253 98 Y HN 0.696 nan 8.280 nan 0.000 0.604 99 M N 2.453 122.062 119.600 0.014 0.000 2.080 99 M HA -0.226 4.251 4.480 -0.005 0.000 0.260 99 M C 2.184 178.510 176.300 0.043 0.000 1.068 99 M CA 2.301 57.582 55.300 -0.032 0.000 1.109 99 M CB -0.691 31.870 32.600 -0.065 0.000 1.342 99 M HN 0.712 nan 8.290 nan 0.000 0.405 100 S N -0.997 114.726 115.700 0.038 0.000 2.571 100 S HA -0.091 4.376 4.470 -0.005 0.000 0.245 100 S C 1.508 176.139 174.600 0.052 0.000 0.976 100 S CA 0.921 59.149 58.200 0.046 0.000 0.954 100 S CB -0.575 62.626 63.200 0.000 0.000 0.756 100 S HN 0.477 nan 8.310 nan 0.000 0.535 101 L N 0.055 121.310 121.223 0.052 0.000 2.575 101 L HA 0.455 4.792 4.340 -0.005 0.000 0.228 101 L C 2.408 179.306 176.870 0.046 0.000 1.075 101 L CA 0.664 55.527 54.840 0.038 0.000 0.867 101 L CB -0.158 41.925 42.059 0.039 0.000 1.097 101 L HN 0.153 nan 8.230 nan 0.000 0.485 102 R N -2.167 118.342 120.500 0.016 0.000 2.254 102 R HA 0.126 4.463 4.340 -0.005 0.000 0.195 102 R C -0.430 175.905 176.300 0.059 0.000 0.957 102 R CA 0.368 56.440 56.100 -0.047 0.000 1.024 102 R CB 0.376 30.408 30.300 -0.448 0.000 0.952 102 R HN 0.085 nan 8.270 nan 0.000 0.484 103 Y N -0.596 119.744 120.300 0.067 0.000 2.570 103 Y HA 0.435 4.982 4.550 -0.005 0.000 0.345 103 Y C -0.219 175.771 175.900 0.150 0.000 1.014 103 Y CA -1.034 57.159 58.100 0.154 0.000 1.063 103 Y CB 1.643 40.179 38.460 0.126 0.000 1.272 103 Y HN -0.216 nan 8.280 nan 0.000 0.477 104 I N 2.705 123.469 120.570 0.323 0.000 2.328 104 I HA 0.134 4.301 4.170 -0.005 0.000 0.287 104 I C -0.868 175.436 176.117 0.311 0.000 1.012 104 I CA -0.602 60.861 61.300 0.271 0.000 1.195 104 I CB 0.860 38.962 38.000 0.169 0.000 1.350 104 I HN 0.606 nan 8.210 nan 0.000 0.464 105 Y N 7.260 127.670 120.300 0.183 0.000 2.573 105 Y HA -0.011 4.536 4.550 -0.005 0.000 0.346 105 Y C 1.244 177.249 175.900 0.175 0.000 1.198 105 Y CA -0.701 57.488 58.100 0.149 0.000 1.627 105 Y CB 0.670 39.222 38.460 0.155 0.000 1.457 105 Y HN 0.664 nan 8.280 nan 0.000 0.483 106 L N 4.090 125.513 121.223 0.333 0.000 1.976 106 L HA -0.322 4.016 4.340 -0.005 0.000 0.223 106 L C 1.958 178.996 176.870 0.279 0.000 1.081 106 L CA 2.579 57.577 54.840 0.264 0.000 0.784 106 L CB -0.412 41.817 42.059 0.282 0.000 0.896 106 L HN 0.722 nan 8.230 nan 0.000 0.438 107 D N -2.050 118.448 120.400 0.164 0.000 2.358 107 D HA 0.048 4.685 4.640 -0.005 0.000 0.224 107 D C 1.749 177.791 176.300 -0.430 0.000 1.123 107 D CA 0.684 54.697 54.000 0.023 0.000 0.833 107 D CB -0.378 40.477 40.800 0.093 0.000 0.946 107 D HN 0.460 nan 8.370 nan 0.000 0.505 108 G N 0.924 109.227 108.800 -0.828 0.000 2.598 108 G HA2 -0.147 3.810 3.960 -0.005 0.000 0.215 108 G HA3 -0.147 3.810 3.960 -0.005 0.000 0.215 108 G C 1.181 175.869 174.900 -0.355 0.000 1.131 108 G CA 0.427 44.835 45.100 -1.153 0.000 0.785 108 G HN 0.422 nan 8.290 nan 0.000 0.539 109 F N 0.904 120.742 119.950 -0.187 0.000 2.234 109 F HA 0.093 4.617 4.527 -0.005 0.000 0.296 109 F C 2.590 178.383 175.800 -0.012 0.000 1.089 109 F CA 0.903 58.859 58.000 -0.073 0.000 1.343 109 F CB -0.573 38.383 39.000 -0.073 0.000 1.040 109 F HN 0.174 nan 8.300 nan 0.000 0.498 110 M N 0.788 119.697 119.600 -1.152 0.000 2.331 110 M HA -0.171 4.306 4.480 -0.005 0.000 0.260 110 M C 2.024 178.151 176.300 -0.287 0.000 1.072 110 M CA 1.833 56.750 55.300 -0.637 0.000 1.065 110 M CB -1.096 31.194 32.600 -0.515 0.000 1.392 110 M HN 0.418 nan 8.290 nan 0.000 0.427 111 I N -0.450 119.903 120.570 -0.362 0.000 3.176 111 I HA -0.075 4.092 4.170 -0.005 0.000 0.275 111 I C -0.142 175.857 176.117 -0.196 0.000 1.298 111 I CA 0.337 61.272 61.300 -0.608 0.000 1.445 111 I CB 0.204 37.953 38.000 -0.419 0.000 1.075 111 I HN 0.377 nan 8.210 nan 0.000 0.482 112 Y N 1.065 121.239 120.300 -0.210 0.000 2.341 112 Y HA 0.376 4.923 4.550 -0.005 0.000 0.338 112 Y C -0.865 174.988 175.900 -0.078 0.000 0.965 112 Y CA -1.488 56.487 58.100 -0.209 0.000 1.108 112 Y CB 0.855 39.162 38.460 -0.255 0.000 1.180 112 Y HN -0.056 nan 8.280 nan 0.000 0.458 113 D N 8.714 128.702 120.400 -0.687 0.000 2.460 113 D HA 0.335 4.972 4.640 -0.005 0.000 0.232 113 D C -2.138 173.709 176.300 -0.755 0.000 1.079 113 D CA -2.550 51.145 54.000 -0.508 0.000 0.864 113 D CB 1.985 42.678 40.800 -0.179 0.000 1.048 113 D HN 0.332 nan 8.370 nan 0.000 0.523 114 P HA -0.200 nan 4.420 nan 0.000 0.218 114 P C 1.002 178.211 177.300 -0.152 0.000 1.154 114 P CA 1.047 63.904 63.100 -0.405 0.000 0.872 114 P CB 0.262 31.892 31.700 -0.116 0.000 0.790 115 E N -0.306 119.817 120.200 -0.128 0.000 2.455 115 E HA -0.179 4.168 4.350 -0.005 0.000 0.202 115 E C 0.591 177.167 176.600 -0.041 0.000 1.045 115 E CA 0.823 57.186 56.400 -0.062 0.000 0.872 115 E CB -0.200 29.464 29.700 -0.061 0.000 0.792 115 E HN 0.260 nan 8.360 nan 0.000 0.542 116 K N -0.419 119.964 120.400 -0.028 0.000 2.564 116 K HA 0.099 4.416 4.320 -0.005 0.000 0.205 116 K C 1.045 177.759 176.600 0.190 0.000 1.053 116 K CA -0.255 56.031 56.287 -0.002 0.000 1.072 116 K CB 0.528 32.935 32.500 -0.155 0.000 0.822 116 K HN 0.047 nan 8.250 nan 0.000 0.497 117 Q N 1.691 121.639 119.800 0.247 0.000 2.047 117 Q HA -0.296 4.041 4.340 -0.005 0.000 0.211 117 Q C 1.014 177.213 176.000 0.332 0.000 1.005 117 Q CA 2.134 58.164 55.803 0.378 0.000 0.866 117 Q CB 0.119 28.999 28.738 0.236 0.000 0.938 117 Q HN 0.262 nan 8.270 nan 0.000 0.414 118 E N 0.493 120.795 120.200 0.170 0.000 2.086 118 E HA -0.232 4.115 4.350 -0.005 0.000 0.200 118 E C 1.708 178.356 176.600 0.081 0.000 1.012 118 E CA 1.895 58.362 56.400 0.111 0.000 0.812 118 E CB -0.105 29.626 29.700 0.051 0.000 0.743 118 E HN 0.430 nan 8.360 nan 0.000 0.453 119 E N -0.937 119.262 120.200 -0.002 0.000 2.409 119 E HA -0.152 4.195 4.350 -0.005 0.000 0.198 119 E C 1.434 177.946 176.600 -0.147 0.000 1.024 119 E CA 0.593 56.921 56.400 -0.119 0.000 0.861 119 E CB -0.107 29.445 29.700 -0.247 0.000 0.788 119 E HN 0.412 nan 8.360 nan 0.000 0.521 120 Y N 1.419 121.749 120.300 0.050 0.000 2.153 120 Y HA -0.180 4.367 4.550 -0.005 0.000 0.289 120 Y C 2.208 178.173 175.900 0.108 0.000 1.127 120 Y CA 1.400 59.562 58.100 0.103 0.000 1.131 120 Y CB -0.316 38.275 38.460 0.217 0.000 0.995 120 Y HN 0.179 nan 8.280 nan 0.000 0.505 121 N N -0.391 118.459 118.700 0.250 0.000 2.364 121 N HA -0.178 4.559 4.740 -0.005 0.000 0.183 121 N C 0.866 176.367 175.510 -0.015 0.000 1.022 121 N CA 1.618 54.693 53.050 0.043 0.000 0.883 121 N CB -0.669 37.777 38.487 -0.068 0.000 0.965 121 N HN 0.300 nan 8.380 nan 0.000 0.438 122 D N 0.812 121.217 120.400 0.008 0.000 2.263 122 D HA -0.092 4.545 4.640 -0.005 0.000 0.208 122 D C 1.671 177.948 176.300 -0.038 0.000 0.971 122 D CA 0.924 54.909 54.000 -0.024 0.000 0.867 122 D CB -0.064 40.723 40.800 -0.021 0.000 0.929 122 D HN 0.658 nan 8.370 nan 0.000 0.492 123 I N -1.883 118.680 120.570 -0.012 0.000 3.684 123 I HA 0.085 4.253 4.170 -0.005 0.000 0.304 123 I C 0.209 176.205 176.117 -0.201 0.000 1.278 123 I CA 0.016 61.306 61.300 -0.016 0.000 1.272 123 I CB -0.175 37.907 38.000 0.137 0.000 1.029 123 I HN -0.239 nan 8.210 nan 0.000 0.458 124 L N 2.311 123.377 121.223 -0.262 0.000 2.275 124 L HA 0.361 4.698 4.340 -0.005 0.000 0.288 124 L C -1.378 175.272 176.870 -0.366 0.000 1.046 124 L CA -1.703 52.831 54.840 -0.509 0.000 0.805 124 L CB 0.678 42.529 42.059 -0.348 0.000 1.193 124 L HN -0.186 nan 8.230 nan 0.000 0.426 125 P HA -0.157 nan 4.420 nan 0.000 0.218 125 P C -0.192 177.032 177.300 -0.127 0.000 1.146 125 P CA 1.447 64.434 63.100 -0.187 0.000 0.820 125 P CB 0.185 31.818 31.700 -0.112 0.000 0.778 126 N N -2.358 116.255 118.700 -0.145 0.000 2.621 126 N HA 0.143 4.880 4.740 -0.005 0.000 0.271 126 N C -2.498 172.940 175.510 -0.120 0.000 1.181 126 N CA -1.021 51.969 53.050 -0.100 0.000 0.805 126 N CB 1.874 40.325 38.487 -0.060 0.000 1.351 126 N HN -0.053 nan 8.380 nan 0.000 0.539 127 P HA 0.053 nan 4.420 nan 0.000 0.222 127 P C 1.191 178.421 177.300 -0.117 0.000 1.157 127 P CA 0.938 63.950 63.100 -0.146 0.000 0.816 127 P CB 0.493 32.122 31.700 -0.118 0.000 0.813 128 E N 0.048 120.201 120.200 -0.080 0.000 2.516 128 E HA -0.097 4.250 4.350 -0.005 0.000 0.199 128 E C 1.045 177.613 176.600 -0.053 0.000 1.069 128 E CA 0.906 57.272 56.400 -0.057 0.000 0.876 128 E CB -1.487 28.188 29.700 -0.041 0.000 0.843 128 E HN 0.387 nan 8.360 nan 0.000 0.530 129 N N -0.819 117.843 118.700 -0.063 0.000 2.204 129 N HA 0.231 4.968 4.740 -0.005 0.000 0.219 129 N C -0.185 175.290 175.510 -0.058 0.000 1.151 129 N CA -0.240 52.781 53.050 -0.049 0.000 0.867 129 N CB 0.626 39.091 38.487 -0.036 0.000 1.043 129 N HN 0.329 nan 8.380 nan 0.000 0.516 130 L N 0.519 121.686 121.223 -0.092 0.000 2.397 130 L HA 0.162 4.499 4.340 -0.005 0.000 0.271 130 L C 0.529 177.366 176.870 -0.055 0.000 1.148 130 L CA -0.239 54.536 54.840 -0.109 0.000 0.825 130 L CB 0.555 42.467 42.059 -0.245 0.000 1.117 130 L HN 0.137 nan 8.230 nan 0.000 0.456 131 D N 3.894 124.278 120.400 -0.027 0.000 2.508 131 D HA 0.014 4.651 4.640 -0.005 0.000 0.224 131 D C 1.110 177.423 176.300 0.021 0.000 1.171 131 D CA -0.307 53.688 54.000 -0.009 0.000 1.006 131 D CB 0.791 41.581 40.800 -0.015 0.000 1.073 131 D HN 0.414 nan 8.370 nan 0.000 0.513 132 M N 1.702 121.317 119.600 0.024 0.000 2.195 132 M HA -0.189 4.288 4.480 -0.005 0.000 0.260 132 M C 1.784 178.118 176.300 0.057 0.000 1.066 132 M CA 1.211 56.553 55.300 0.070 0.000 1.089 132 M CB -0.780 31.849 32.600 0.047 0.000 1.377 132 M HN 0.497 nan 8.290 nan 0.000 0.411 133 E N 0.041 120.251 120.200 0.016 0.000 2.160 133 E HA -0.199 4.148 4.350 -0.005 0.000 0.195 133 E C 2.098 178.682 176.600 -0.027 0.000 0.991 133 E CA 1.178 57.573 56.400 -0.007 0.000 0.810 133 E CB 0.216 29.905 29.700 -0.018 0.000 0.742 133 E HN 0.503 nan 8.360 nan 0.000 0.466 134 R N -1.028 119.457 120.500 -0.027 0.000 2.075 134 R HA -0.051 4.286 4.340 -0.005 0.000 0.220 134 R C 2.338 178.599 176.300 -0.065 0.000 1.118 134 R CA 0.885 56.940 56.100 -0.074 0.000 0.986 134 R CB -0.566 29.673 30.300 -0.101 0.000 0.884 134 R HN 0.211 nan 8.270 nan 0.000 0.439 135 Y N 2.314 122.542 120.300 -0.121 0.000 2.069 135 Y HA -0.279 4.268 4.550 -0.005 0.000 0.278 135 Y C 1.945 177.770 175.900 -0.125 0.000 1.175 135 Y CA 1.696 59.726 58.100 -0.117 0.000 1.134 135 Y CB -0.534 37.883 38.460 -0.072 0.000 0.965 135 Y HN -0.062 nan 8.280 nan 0.000 0.498 136 L N -0.296 120.849 121.223 -0.132 0.000 2.079 136 L HA -0.211 4.126 4.340 -0.005 0.000 0.210 136 L C 2.745 179.475 176.870 -0.233 0.000 1.081 136 L CA 1.435 56.142 54.840 -0.223 0.000 0.752 136 L CB -1.214 40.813 42.059 -0.054 0.000 0.896 136 L HN 0.451 nan 8.230 nan 0.000 0.433 137 G N -0.474 108.225 108.800 -0.169 0.000 2.422 137 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.218 137 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.218 137 G C 1.564 176.355 174.900 -0.182 0.000 1.140 137 G CA 0.116 45.129 45.100 -0.145 0.000 0.775 137 G HN 0.111 nan 8.290 nan 0.000 0.545 138 L N 0.501 121.563 121.223 -0.268 0.000 2.027 138 L HA 0.104 4.442 4.340 -0.005 0.000 0.206 138 L C 2.947 179.613 176.870 -0.340 0.000 1.074 138 L CA 1.283 55.954 54.840 -0.281 0.000 0.745 138 L CB -0.994 40.872 42.059 -0.322 0.000 0.898 138 L HN 0.218 nan 8.230 nan 0.000 0.433 139 L N -0.571 120.315 121.223 -0.562 0.000 2.042 139 L HA -0.277 4.061 4.340 -0.005 0.000 0.210 139 L C 2.493 179.091 176.870 -0.452 0.000 1.076 139 L CA 1.563 55.932 54.840 -0.785 0.000 0.749 139 L CB -0.476 41.100 42.059 -0.806 0.000 0.893 139 L HN 0.372 nan 8.230 nan 0.000 0.432 140 E N -0.227 119.828 120.200 -0.241 0.000 2.012 140 E HA -0.307 4.040 4.350 -0.005 0.000 0.197 140 E C 2.238 178.803 176.600 -0.057 0.000 1.007 140 E CA 1.654 57.990 56.400 -0.106 0.000 0.816 140 E CB -0.333 29.328 29.700 -0.066 0.000 0.762 140 E HN 0.364 nan 8.360 nan 0.000 0.451 141 Y N 1.224 121.440 120.300 -0.141 0.000 2.139 141 Y HA -0.248 4.299 4.550 -0.005 0.000 0.282 141 Y C 2.295 178.155 175.900 -0.067 0.000 1.179 141 Y CA 2.077 60.122 58.100 -0.092 0.000 1.161 141 Y CB -0.287 38.118 38.460 -0.092 0.000 0.970 141 Y HN 0.021 nan 8.280 nan 0.000 0.511 142 S N -0.825 114.869 115.700 -0.009 0.000 2.595 142 S HA -0.109 4.358 4.470 -0.005 0.000 0.235 142 S C 1.832 176.472 174.600 0.066 0.000 0.974 142 S CA 0.980 59.170 58.200 -0.016 0.000 0.942 142 S CB -0.256 62.851 63.200 -0.155 0.000 0.766 142 S HN 0.436 nan 8.310 nan 0.000 0.536 143 S N 0.699 116.401 115.700 0.003 0.000 2.483 143 S HA 0.167 4.635 4.470 -0.005 0.000 0.221 143 S C 0.673 175.221 174.600 -0.087 0.000 1.030 143 S CA -0.174 58.062 58.200 0.061 0.000 0.925 143 S CB 0.213 63.448 63.200 0.058 0.000 0.795 143 S HN 0.414 nan 8.310 nan 0.000 0.511 144 R N 2.517 122.899 120.500 -0.196 0.000 2.446 144 R HA 0.139 4.476 4.340 -0.005 0.000 0.314 144 R C -2.732 173.337 176.300 -0.385 0.000 1.003 144 R CA -1.170 54.758 56.100 -0.287 0.000 1.018 144 R CB -0.204 29.869 30.300 -0.379 0.000 0.945 144 R HN 0.161 nan 8.270 nan 0.000 0.419 145 P HA -0.095 nan 4.420 nan 0.000 0.267 145 P C 0.858 177.783 177.300 -0.626 0.000 1.201 145 P CA 0.243 62.780 63.100 -0.937 0.000 0.775 145 P CB 0.697 31.986 31.700 -0.685 0.000 0.854 146 G N 1.722 110.139 108.800 -0.638 0.000 2.553 146 G HA2 -0.323 3.634 3.960 -0.005 0.000 0.218 146 G HA3 -0.323 3.634 3.960 -0.005 0.000 0.218 146 G C 1.675 176.524 174.900 -0.085 0.000 1.195 146 G CA 1.417 46.468 45.100 -0.082 0.000 0.779 146 G HN 0.595 nan 8.290 nan 0.000 0.577 147 S N 0.967 116.603 115.700 -0.108 0.000 2.380 147 S HA -0.245 4.222 4.470 -0.005 0.000 0.229 147 S C 2.422 176.978 174.600 -0.073 0.000 1.050 147 S CA 2.317 60.482 58.200 -0.059 0.000 1.100 147 S CB -1.012 62.142 63.200 -0.077 0.000 0.984 147 S HN 0.336 nan 8.310 nan 0.000 0.434 148 S N 2.646 118.267 115.700 -0.131 0.000 2.380 148 S HA -0.077 4.390 4.470 -0.005 0.000 0.229 148 S C 1.848 176.399 174.600 -0.082 0.000 1.043 148 S CA 1.760 59.892 58.200 -0.113 0.000 1.038 148 S CB -0.786 62.319 63.200 -0.158 0.000 0.872 148 S HN 0.479 nan 8.310 nan 0.000 0.456 149 L N 0.436 121.602 121.223 -0.094 0.000 2.141 149 L HA -0.029 4.308 4.340 -0.005 0.000 0.209 149 L C 2.282 179.158 176.870 0.010 0.000 1.094 149 L CA 0.811 55.623 54.840 -0.047 0.000 0.763 149 L CB -0.385 41.639 42.059 -0.058 0.000 0.908 149 L HN 0.298 nan 8.230 nan 0.000 0.437 150 L N -0.602 120.627 121.223 0.011 0.000 2.049 150 L HA -0.091 4.246 4.340 -0.005 0.000 0.203 150 L C 2.750 179.634 176.870 0.023 0.000 1.074 150 L CA 1.027 55.884 54.840 0.029 0.000 0.749 150 L CB -0.464 41.621 42.059 0.043 0.000 0.907 150 L HN 0.194 nan 8.230 nan 0.000 0.439 151 A N -0.255 122.571 122.820 0.010 0.000 2.125 151 A HA -0.127 4.190 4.320 -0.005 0.000 0.219 151 A C 2.302 179.890 177.584 0.006 0.000 1.156 151 A CA 1.498 53.539 52.037 0.007 0.000 0.671 151 A CB -0.512 18.485 19.000 -0.006 0.000 0.794 151 A HN 0.452 nan 8.150 nan 0.000 0.459 152 A N -0.542 122.282 122.820 0.006 0.000 2.067 152 A HA 0.316 4.633 4.320 -0.005 0.000 0.217 152 A C 0.943 178.542 177.584 0.024 0.000 1.156 152 A CA 0.543 52.586 52.037 0.010 0.000 0.683 152 A CB -0.419 18.586 19.000 0.008 0.000 0.808 152 A HN 0.303 nan 8.150 nan 0.000 0.455 153 V N 2.208 122.141 119.914 0.032 0.000 2.479 153 V HA 0.171 4.288 4.120 -0.005 0.000 0.281 153 V C -2.190 173.922 176.094 0.031 0.000 1.031 153 V CA -1.423 60.901 62.300 0.040 0.000 1.038 153 V CB 0.355 32.208 31.823 0.051 0.000 0.981 153 V HN 0.241 nan 8.190 nan 0.000 0.478 154 P HA 0.173 nan 4.420 nan 0.000 0.271 154 P C -2.072 175.240 177.300 0.021 0.000 1.233 154 P CA -1.217 61.896 63.100 0.022 0.000 0.789 154 P CB 0.018 31.731 31.700 0.022 0.000 0.951 155 P HA -0.128 nan 4.420 nan 0.000 0.218 155 P C 1.117 178.422 177.300 0.008 0.000 1.149 155 P CA 1.607 64.713 63.100 0.010 0.000 0.817 155 P CB -0.495 31.208 31.700 0.006 0.000 0.785 156 T N -3.815 110.745 114.554 0.010 0.000 3.227 156 T HA -0.025 4.322 4.350 -0.005 0.000 0.257 156 T C 0.477 175.186 174.700 0.016 0.000 1.162 156 T CA 0.151 62.257 62.100 0.009 0.000 1.051 156 T CB -0.602 68.272 68.868 0.009 0.000 0.953 156 T HN 0.134 nan 8.240 nan 0.000 0.535 157 E N 1.094 121.309 120.200 0.025 0.000 2.176 157 E HA 0.324 4.671 4.350 -0.005 0.000 0.267 157 E C -0.651 175.977 176.600 0.047 0.000 0.893 157 E CA -0.883 55.544 56.400 0.045 0.000 0.761 157 E CB 1.177 30.912 29.700 0.059 0.000 1.133 157 E HN 0.223 nan 8.360 nan 0.000 0.409 158 K N 4.061 124.496 120.400 0.059 0.000 2.412 158 K HA 0.101 4.419 4.320 -0.005 0.000 0.281 158 K C -0.430 176.207 176.600 0.061 0.000 1.027 158 K CA -0.032 56.263 56.287 0.013 0.000 0.989 158 K CB 0.588 33.087 32.500 -0.002 0.000 0.935 158 K HN 0.474 nan 8.250 nan 0.000 0.475 159 R N 3.585 124.041 120.500 -0.073 0.000 2.297 159 R HA 0.230 4.568 4.340 -0.005 0.000 0.308 159 R C -0.893 175.260 176.300 -0.245 0.000 1.029 159 R CA -0.440 55.638 56.100 -0.038 0.000 0.929 159 R CB 0.626 30.902 30.300 -0.040 0.000 1.046 159 R HN 0.392 nan 8.270 nan 0.000 0.461 160 F N 2.429 122.257 119.950 -0.204 0.000 2.366 160 F HA 0.249 4.773 4.527 -0.005 0.000 0.366 160 F C 0.009 175.668 175.800 -0.234 0.000 1.096 160 F CA -0.793 56.972 58.000 -0.391 0.000 1.060 160 F CB 1.315 39.766 39.000 -0.914 0.000 1.282 160 F HN 0.095 nan 8.300 nan 0.000 0.450 161 V N 3.477 123.301 119.914 -0.150 0.000 2.539 161 V HA 0.428 4.545 4.120 -0.005 0.000 0.292 161 V C -0.063 176.065 176.094 0.056 0.000 1.045 161 V CA -1.024 61.134 62.300 -0.238 0.000 0.945 161 V CB 1.673 32.784 31.823 -1.187 0.000 0.993 161 V HN 0.592 nan 8.190 nan 0.000 0.464 162 K N 2.241 122.727 120.400 0.144 0.000 2.324 162 K HA 0.738 5.055 4.320 -0.005 0.000 0.253 162 K C -1.001 175.670 176.600 0.117 0.000 0.932 162 K CA -0.253 56.090 56.287 0.092 0.000 0.799 162 K CB 2.185 34.663 32.500 -0.036 0.000 1.154 162 K HN 0.851 nan 8.250 nan 0.000 0.425 163 T N 1.242 115.809 114.554 0.022 0.000 2.830 163 T HA 0.295 4.642 4.350 -0.005 0.000 0.322 163 T C -1.236 173.409 174.700 -0.093 0.000 1.501 163 T CA -0.560 61.603 62.100 0.106 0.000 1.036 163 T CB 0.899 69.943 68.868 0.293 0.000 1.379 163 T HN 0.726 nan 8.240 nan 0.000 0.493 164 H N 2.658 121.896 119.070 0.280 0.000 2.510 164 H HA 0.398 4.951 4.556 -0.005 0.000 0.266 164 H C -0.080 175.420 175.328 0.285 0.000 1.146 164 H CA -0.097 56.076 56.048 0.207 0.000 0.993 164 H CB 0.240 30.043 29.762 0.067 0.000 1.727 164 H HN 0.307 nan 8.280 nan 0.000 0.590 165 L N 3.688 125.086 121.223 0.291 0.000 2.326 165 L HA 0.260 4.597 4.340 -0.005 0.000 0.278 165 L C -1.828 175.020 176.870 -0.037 0.000 1.092 165 L CA -1.695 53.219 54.840 0.124 0.000 0.810 165 L CB 1.158 43.301 42.059 0.140 0.000 1.153 165 L HN -0.008 nan 8.230 nan 0.000 0.439 166 P HA 0.087 nan 4.420 nan 0.000 0.274 166 P C 0.757 177.910 177.300 -0.245 0.000 1.237 166 P CA -0.430 62.279 63.100 -0.652 0.000 0.793 166 P CB 1.138 32.214 31.700 -1.039 0.000 0.977 167 L N 1.261 122.382 121.223 -0.170 0.000 2.042 167 L HA -0.222 4.116 4.340 -0.005 0.000 0.210 167 L C 2.676 179.563 176.870 0.029 0.000 1.076 167 L CA 2.446 57.250 54.840 -0.060 0.000 0.749 167 L CB -1.278 40.742 42.059 -0.066 0.000 0.893 167 L HN 0.468 nan 8.230 nan 0.000 0.432 168 S N -0.113 115.634 115.700 0.078 0.000 2.462 168 S HA -0.164 4.303 4.470 -0.005 0.000 0.243 168 S C 1.646 176.518 174.600 0.453 0.000 1.003 168 S CA 1.082 59.436 58.200 0.256 0.000 0.970 168 S CB -0.543 62.825 63.200 0.280 0.000 0.762 168 S HN 0.465 nan 8.310 nan 0.000 0.510 169 L N -0.371 121.047 121.223 0.325 0.000 2.640 169 L HA 0.417 4.754 4.340 -0.005 0.000 0.230 169 L C 0.679 177.821 176.870 0.454 0.000 1.123 169 L CA -0.016 55.142 54.840 0.530 0.000 0.900 169 L CB -0.122 42.149 42.059 0.354 0.000 1.146 169 L HN 0.323 nan 8.230 nan 0.000 0.484 170 M N -0.507 119.212 119.600 0.199 0.000 2.724 170 M HA 0.425 4.902 4.480 -0.005 0.000 0.310 170 M C -2.379 173.776 176.300 -0.242 0.000 1.217 170 M CA -1.933 53.388 55.300 0.035 0.000 0.894 170 M CB 1.398 34.007 32.600 0.014 0.000 1.719 170 M HN -0.368 nan 8.290 nan 0.000 0.479 171 P HA -0.020 nan 4.420 nan 0.000 0.258 171 P C -2.394 174.731 177.300 -0.291 0.000 1.172 171 P CA -0.225 62.627 63.100 -0.413 0.000 0.762 171 P CB -0.505 31.064 31.700 -0.217 0.000 0.764 172 P HA -0.037 nan 4.420 nan 0.000 0.272 172 P C 0.103 177.348 177.300 -0.091 0.000 1.223 172 P CA 0.240 63.270 63.100 -0.118 0.000 0.784 172 P CB 0.474 32.150 31.700 -0.040 0.000 0.923 173 N N -0.392 118.274 118.700 -0.056 0.000 2.936 173 N HA -0.200 4.537 4.740 -0.005 0.000 0.236 173 N C 1.343 176.815 175.510 -0.063 0.000 0.930 173 N CA 1.563 54.586 53.050 -0.044 0.000 0.966 173 N CB -2.013 36.455 38.487 -0.032 0.000 1.090 173 N HN 0.620 nan 8.380 nan 0.000 0.592 174 M N -1.045 118.496 119.600 -0.099 0.000 2.144 174 M HA -0.111 4.366 4.480 -0.005 0.000 0.260 174 M C 1.761 177.997 176.300 -0.106 0.000 1.067 174 M CA 1.779 57.004 55.300 -0.124 0.000 1.095 174 M CB -0.626 31.854 32.600 -0.201 0.000 1.365 174 M HN 0.152 nan 8.290 nan 0.000 0.406 175 L N 0.725 121.896 121.223 -0.087 0.000 2.549 175 L HA -0.147 4.190 4.340 -0.005 0.000 0.230 175 L C 1.352 178.205 176.870 -0.028 0.000 1.162 175 L CA 0.528 55.337 54.840 -0.051 0.000 0.834 175 L CB -0.906 41.137 42.059 -0.026 0.000 0.947 175 L HN 0.403 nan 8.230 nan 0.000 0.452 176 D N -1.000 119.381 120.400 -0.032 0.000 2.323 176 D HA -0.049 4.588 4.640 -0.005 0.000 0.209 176 D C 1.778 178.063 176.300 -0.025 0.000 0.973 176 D CA 1.043 55.030 54.000 -0.022 0.000 0.874 176 D CB 0.440 41.228 40.800 -0.019 0.000 0.930 176 D HN 0.315 nan 8.370 nan 0.000 0.521 177 T N -0.613 113.922 114.554 -0.031 0.000 3.019 177 T HA 0.122 4.469 4.350 -0.005 0.000 0.247 177 T C 0.870 175.559 174.700 -0.018 0.000 0.992 177 T CA -0.084 62.002 62.100 -0.024 0.000 1.036 177 T CB 1.003 69.860 68.868 -0.019 0.000 1.063 177 T HN 0.039 nan 8.240 nan 0.000 0.476 178 V N -0.089 119.811 119.914 -0.024 0.000 2.919 178 V HA 0.696 4.813 4.120 -0.005 0.000 0.316 178 V C -1.240 174.868 176.094 0.023 0.000 1.077 178 V CA -1.293 61.013 62.300 0.011 0.000 0.977 178 V CB 2.163 34.010 31.823 0.040 0.000 1.039 178 V HN 0.030 nan 8.190 nan 0.000 0.441 179 K N 3.159 123.604 120.400 0.075 0.000 2.098 179 K HA 0.716 5.033 4.320 -0.005 0.000 0.258 179 K C -0.674 176.098 176.600 0.288 0.000 0.973 179 K CA -0.582 55.799 56.287 0.157 0.000 0.898 179 K CB 1.822 34.347 32.500 0.042 0.000 1.057 179 K HN 0.893 nan 8.250 nan 0.000 0.447 180 M N 1.457 121.290 119.600 0.388 0.000 2.470 180 M HA 0.330 4.807 4.480 -0.005 0.000 0.285 180 M C -1.948 174.473 176.300 0.203 0.000 1.213 180 M CA -0.862 54.622 55.300 0.307 0.000 0.901 180 M CB 2.154 34.863 32.600 0.182 0.000 1.718 180 M HN 0.324 nan 8.290 nan 0.000 0.469 181 V N 4.004 124.012 119.914 0.158 0.000 2.376 181 V HA 0.357 4.474 4.120 -0.005 0.000 0.287 181 V C -1.492 174.629 176.094 0.044 0.000 1.015 181 V CA -0.544 61.754 62.300 -0.003 0.000 0.834 181 V CB 1.246 33.082 31.823 0.021 0.000 1.001 181 V HN 0.781 nan 8.190 nan 0.000 0.428 182 Y N 5.789 125.993 120.300 -0.160 0.000 2.326 182 Y HA 0.623 5.171 4.550 -0.004 0.000 0.337 182 Y C -0.594 175.055 175.900 -0.418 0.000 1.023 182 Y CA -0.667 57.298 58.100 -0.225 0.000 1.143 182 Y CB 1.036 39.332 38.460 -0.274 0.000 1.183 182 Y HN 0.408 nan 8.280 nan 0.000 0.485 183 L N 5.576 126.363 121.223 -0.726 0.000 2.331 183 L HA 0.803 5.141 4.340 -0.005 0.000 0.275 183 L C -0.408 176.075 176.870 -0.646 0.000 1.022 183 L CA -0.635 53.878 54.840 -0.545 0.000 0.812 183 L CB 1.247 43.172 42.059 -0.223 0.000 1.257 183 L HN 0.853 nan 8.230 nan 0.000 0.435 184 A N 4.119 126.723 122.820 -0.359 0.000 2.515 184 A HA 0.908 5.225 4.320 -0.005 0.000 0.296 184 A C -0.861 176.907 177.584 0.308 0.000 1.094 184 A CA -0.643 51.388 52.037 -0.011 0.000 0.718 184 A CB 2.585 21.587 19.000 0.003 0.000 1.307 184 A HN 0.723 nan 8.150 nan 0.000 0.408 185 R N 0.599 121.408 120.500 0.515 0.000 2.710 185 R HA 0.239 4.576 4.340 -0.005 0.000 0.270 185 R C -1.637 174.911 176.300 0.413 0.000 1.021 185 R CA -0.646 55.747 56.100 0.489 0.000 0.889 185 R CB 1.489 31.928 30.300 0.232 0.000 1.243 185 R HN 0.886 nan 8.270 nan 0.000 0.464 186 D N 3.149 123.681 120.400 0.219 0.000 2.520 186 D HA -0.020 4.617 4.640 -0.005 0.000 0.243 186 D C -1.603 174.541 176.300 -0.260 0.000 1.160 186 D CA -0.940 52.960 54.000 -0.167 0.000 0.877 186 D CB 1.370 42.076 40.800 -0.156 0.000 1.150 186 D HN 0.257 nan 8.370 nan 0.000 0.494 187 P HA -0.208 nan 4.420 nan 0.000 0.217 187 P C 1.236 178.443 177.300 -0.155 0.000 1.162 187 P CA 1.653 64.448 63.100 -0.509 0.000 0.901 187 P CB 0.146 31.599 31.700 -0.412 0.000 0.793 188 R N -0.740 119.610 120.500 -0.249 0.000 2.091 188 R HA -0.152 4.186 4.340 -0.005 0.000 0.238 188 R C 2.014 178.218 176.300 -0.160 0.000 1.136 188 R CA 1.654 57.538 56.100 -0.361 0.000 0.959 188 R CB -0.936 28.567 30.300 -1.329 0.000 0.856 188 R HN 0.263 nan 8.270 nan 0.000 0.437 189 D N -0.061 120.240 120.400 -0.165 0.000 2.183 189 D HA -0.072 4.565 4.640 -0.005 0.000 0.203 189 D C 1.923 178.174 176.300 -0.083 0.000 0.969 189 D CA 0.894 54.871 54.000 -0.037 0.000 0.842 189 D CB 0.114 40.924 40.800 0.016 0.000 0.957 189 D HN 0.027 nan 8.370 nan 0.000 0.484 190 V N 1.529 121.380 119.914 -0.105 0.000 2.427 190 V HA -0.203 3.914 4.120 -0.005 0.000 0.248 190 V C 2.570 178.564 176.094 -0.167 0.000 1.051 190 V CA 1.576 63.822 62.300 -0.090 0.000 1.048 190 V CB -0.702 31.107 31.823 -0.023 0.000 0.666 190 V HN 0.136 nan 8.190 nan 0.000 0.456 191 A N 0.242 122.895 122.820 -0.278 0.000 1.851 191 A HA -0.201 4.117 4.320 -0.005 0.000 0.216 191 A C 2.420 180.128 177.584 0.207 0.000 1.195 191 A CA 2.416 54.316 52.037 -0.229 0.000 0.622 191 A CB -0.938 18.210 19.000 0.247 0.000 0.831 191 A HN 0.302 nan 8.150 nan 0.000 0.444 192 V N -0.303 119.678 119.914 0.112 0.000 2.231 192 V HA -0.288 3.829 4.120 -0.005 0.000 0.250 192 V C 2.825 178.874 176.094 -0.074 0.000 1.058 192 V CA 2.596 64.739 62.300 -0.262 0.000 1.022 192 V CB -1.074 30.404 31.823 -0.574 0.000 0.640 192 V HN 0.677 nan 8.190 nan 0.000 0.445 193 S N -0.752 114.905 115.700 -0.072 0.000 2.383 193 S HA -0.221 4.246 4.470 -0.005 0.000 0.229 193 S C 2.186 176.791 174.600 0.010 0.000 1.030 193 S CA 2.060 60.235 58.200 -0.041 0.000 1.002 193 S CB -0.321 62.811 63.200 -0.114 0.000 0.829 193 S HN 0.635 nan 8.310 nan 0.000 0.467 194 S N 0.516 116.223 115.700 0.012 0.000 2.383 194 S HA -0.008 4.459 4.470 -0.005 0.000 0.227 194 S C 1.374 175.808 174.600 -0.277 0.000 1.026 194 S CA 1.091 59.328 58.200 0.061 0.000 0.981 194 S CB -0.536 62.850 63.200 0.310 0.000 0.818 194 S HN 0.686 nan 8.310 nan 0.000 0.472 195 F N 2.759 122.230 119.950 -0.799 0.000 2.095 195 F HA -0.202 4.322 4.527 -0.005 0.000 0.298 195 F C 2.333 177.804 175.800 -0.548 0.000 1.104 195 F CA 1.800 59.103 58.000 -1.162 0.000 1.232 195 F CB -0.633 37.963 39.000 -0.672 0.000 0.987 195 F HN 0.316 nan 8.300 nan 0.000 0.475 196 H N -1.632 117.202 119.070 -0.394 0.000 2.389 196 H HA -0.160 4.393 4.556 -0.005 0.000 0.299 196 H C 2.318 177.493 175.328 -0.255 0.000 1.081 196 H CA 1.634 57.467 56.048 -0.359 0.000 1.345 196 H CB -0.803 28.871 29.762 -0.146 0.000 1.393 196 H HN 0.488 nan 8.280 nan 0.000 0.520 197 H N 0.936 119.942 119.070 -0.107 0.000 2.389 197 H HA -0.019 4.534 4.556 -0.005 0.000 0.299 197 H C 2.020 177.298 175.328 -0.084 0.000 1.081 197 H CA 1.112 57.131 56.048 -0.049 0.000 1.345 197 H CB 0.249 30.025 29.762 0.022 0.000 1.393 197 H HN 0.310 nan 8.280 nan 0.000 0.520 198 A N 1.509 124.232 122.820 -0.161 0.000 2.015 198 A HA -0.083 4.234 4.320 -0.005 0.000 0.219 198 A C 2.465 179.871 177.584 -0.296 0.000 1.163 198 A CA 0.581 52.511 52.037 -0.177 0.000 0.646 198 A CB -0.232 18.726 19.000 -0.071 0.000 0.806 198 A HN 0.261 nan 8.150 nan 0.000 0.448 199 R N -0.840 119.418 120.500 -0.405 0.000 2.073 199 R HA -0.055 4.283 4.340 -0.005 0.000 0.229 199 R C 2.038 178.091 176.300 -0.412 0.000 1.120 199 R CA 1.223 57.084 56.100 -0.397 0.000 0.967 199 R CB -1.416 28.603 30.300 -0.469 0.000 0.862 199 R HN 0.523 nan 8.270 nan 0.000 0.436 200 L N 1.184 122.183 121.223 -0.375 0.000 2.021 200 L HA -0.157 4.180 4.340 -0.005 0.000 0.215 200 L C 1.621 178.199 176.870 -0.486 0.000 1.074 200 L CA 1.834 56.441 54.840 -0.388 0.000 0.760 200 L CB -0.361 41.544 42.059 -0.256 0.000 0.889 200 L HN 0.115 nan 8.230 nan 0.000 0.433 201 L N -1.617 119.362 121.223 -0.407 0.000 2.741 201 L HA 0.132 4.469 4.340 -0.005 0.000 0.237 201 L C -0.168 176.660 176.870 -0.071 0.000 1.178 201 L CA -0.368 54.325 54.840 -0.245 0.000 0.973 201 L CB -0.485 41.457 42.059 -0.196 0.000 1.255 201 L HN 0.195 nan 8.230 nan 0.000 0.498 202 Y N -1.144 119.107 120.300 -0.081 0.000 3.078 202 Y HA -0.273 4.274 4.550 -0.005 0.000 0.202 202 Y C 1.200 177.069 175.900 -0.053 0.000 1.322 202 Y CA -0.154 57.927 58.100 -0.032 0.000 1.118 202 Y CB -1.994 36.493 38.460 0.045 0.000 1.343 202 Y HN 0.254 nan 8.280 nan 0.000 0.499 203 L N -1.083 120.099 121.223 -0.068 0.000 2.408 203 L HA 0.150 4.488 4.340 -0.005 0.000 0.215 203 L C 0.966 177.839 176.870 0.004 0.000 1.081 203 L CA 0.223 54.916 54.840 -0.244 0.000 0.840 203 L CB 0.161 42.023 42.059 -0.328 0.000 1.002 203 L HN 0.194 nan 8.230 nan 0.000 0.468 204 L N 0.747 121.995 121.223 0.042 0.000 2.334 204 L HA 0.249 4.586 4.340 -0.005 0.000 0.277 204 L C -0.240 176.705 176.870 0.125 0.000 1.075 204 L CA -0.782 54.124 54.840 0.111 0.000 0.804 204 L CB 0.787 42.883 42.059 0.062 0.000 1.174 204 L HN 0.086 nan 8.230 nan 0.000 0.438 205 N N 2.122 120.913 118.700 0.152 0.000 2.411 205 N HA -0.034 4.703 4.740 -0.005 0.000 0.265 205 N C 1.035 176.614 175.510 0.114 0.000 1.266 205 N CA 0.386 53.515 53.050 0.132 0.000 0.889 205 N CB 0.875 39.438 38.487 0.126 0.000 1.069 205 N HN 0.633 nan 8.380 nan 0.000 0.476 206 K N 2.705 123.166 120.400 0.101 0.000 2.366 206 K HA -0.221 4.097 4.320 -0.005 0.000 0.202 206 K C 1.535 178.189 176.600 0.089 0.000 1.045 206 K CA 1.336 57.675 56.287 0.087 0.000 0.934 206 K CB -0.321 32.228 32.500 0.082 0.000 0.746 206 K HN 0.506 nan 8.250 nan 0.000 0.470 207 Q N 0.688 120.543 119.800 0.093 0.000 1.896 207 Q HA -0.020 4.318 4.340 -0.005 0.000 0.205 207 Q C 1.618 177.684 176.000 0.110 0.000 0.978 207 Q CA 1.159 57.015 55.803 0.089 0.000 0.850 207 Q CB -1.154 27.631 28.738 0.078 0.000 0.908 207 Q HN 0.767 nan 8.270 nan 0.000 0.431 208 S N 2.179 117.954 115.700 0.124 0.000 2.525 208 S HA -0.051 4.416 4.470 -0.005 0.000 0.282 208 S C 0.327 175.052 174.600 0.207 0.000 1.324 208 S CA 0.265 58.552 58.200 0.145 0.000 1.025 208 S CB 0.057 63.354 63.200 0.161 0.000 0.820 208 S HN 0.458 nan 8.310 nan 0.000 0.514 209 N N 0.628 119.422 118.700 0.157 0.000 2.879 209 N HA 0.430 5.167 4.740 -0.005 0.000 0.329 209 N C 0.301 175.745 175.510 -0.110 0.000 1.337 209 N CA -0.890 52.236 53.050 0.126 0.000 0.844 209 N CB -0.460 38.054 38.487 0.045 0.000 1.236 209 N HN 0.503 nan 8.380 nan 0.000 0.601 210 F N -0.214 119.321 119.950 -0.691 0.000 2.259 210 F HA 0.217 4.741 4.527 -0.005 0.000 0.298 210 F C 2.069 177.670 175.800 -0.332 0.000 1.088 210 F CA 1.174 58.568 58.000 -1.010 0.000 1.358 210 F CB -0.074 38.298 39.000 -1.048 0.000 1.040 210 F HN 0.541 nan 8.300 nan 0.000 0.505 211 K N 0.367 120.569 120.400 -0.331 0.000 2.032 211 K HA -0.200 4.117 4.320 -0.005 0.000 0.209 211 K C 1.785 178.251 176.600 -0.223 0.000 1.048 211 K CA 1.968 58.078 56.287 -0.295 0.000 0.927 211 K CB -0.372 32.052 32.500 -0.127 0.000 0.712 211 K HN 0.235 nan 8.250 nan 0.000 0.441 212 D N 0.179 120.500 120.400 -0.132 0.000 2.116 212 D HA -0.213 4.424 4.640 -0.005 0.000 0.193 212 D C 1.765 178.011 176.300 -0.090 0.000 0.998 212 D CA 1.194 55.154 54.000 -0.066 0.000 0.836 212 D CB -0.381 40.430 40.800 0.018 0.000 0.951 212 D HN 0.194 nan 8.370 nan 0.000 0.449 213 F N 1.160 120.967 119.950 -0.238 0.000 2.069 213 F HA -0.199 4.325 4.527 -0.004 0.000 0.298 213 F C 2.412 178.030 175.800 -0.304 0.000 1.113 213 F CA 1.617 59.486 58.000 -0.218 0.000 1.214 213 F CB -0.371 38.549 39.000 -0.134 0.000 0.978 213 F HN 0.105 nan 8.300 nan 0.000 0.474 214 W N 1.673 122.585 121.300 -0.647 0.000 2.338 214 W HA -0.218 4.439 4.660 -0.006 0.000 0.304 214 W C 1.940 178.275 176.519 -0.307 0.000 1.212 214 W CA 1.819 58.784 57.345 -0.634 0.000 1.264 214 W CB -0.329 28.503 29.460 -1.047 0.000 1.142 214 W HN 0.091 nan 8.180 nan 0.000 0.512 215 E N 0.522 120.474 120.200 -0.414 0.000 2.085 215 E HA -0.304 4.043 4.350 -0.005 0.000 0.194 215 E C 2.092 178.444 176.600 -0.413 0.000 0.994 215 E CA 1.987 58.191 56.400 -0.327 0.000 0.801 215 E CB -0.944 28.660 29.700 -0.161 0.000 0.743 215 E HN 0.486 nan 8.360 nan 0.000 0.453 216 M N -0.334 119.028 119.600 -0.396 0.000 2.132 216 M HA -0.149 4.328 4.480 -0.005 0.000 0.263 216 M C 2.186 178.205 176.300 -0.467 0.000 1.065 216 M CA 1.260 56.326 55.300 -0.390 0.000 1.122 216 M CB -0.159 32.241 32.600 -0.334 0.000 1.365 216 M HN 0.044 nan 8.290 nan 0.000 0.411 217 F N 1.373 120.881 119.950 -0.736 0.000 2.051 217 F HA -0.299 4.226 4.527 -0.003 0.000 0.296 217 F C 2.744 178.109 175.800 -0.725 0.000 1.122 217 F CA 2.433 60.040 58.000 -0.655 0.000 1.201 217 F CB -0.785 37.837 39.000 -0.630 0.000 0.978 217 F HN 0.458 nan 8.300 nan 0.000 0.472 218 H N -0.069 118.185 119.070 -1.361 0.000 2.559 218 H HA 0.012 4.565 4.556 -0.005 0.000 0.273 218 H C 1.761 176.366 175.328 -1.205 0.000 1.000 218 H CA 1.085 55.983 56.048 -1.917 0.000 1.195 218 H CB -0.748 27.346 29.762 -2.780 0.000 1.368 218 H HN 0.337 nan 8.280 nan 0.000 0.592 219 R N 0.355 120.123 120.500 -1.220 0.000 2.359 219 R HA 0.135 4.472 4.340 -0.005 0.000 0.231 219 R C 0.680 176.693 176.300 -0.478 0.000 0.913 219 R CA 0.528 56.118 56.100 -0.850 0.000 1.075 219 R CB 0.191 30.049 30.300 -0.737 0.000 1.087 219 R HN 0.549 nan 8.270 nan 0.000 0.515 220 G N 0.972 109.502 108.800 -0.450 0.000 2.246 220 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.273 220 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.273 220 G C 0.176 174.917 174.900 -0.265 0.000 1.055 220 G CA 0.142 45.069 45.100 -0.290 0.000 0.851 220 G HN 0.353 nan 8.290 nan 0.000 0.500 221 L N -1.101 119.941 121.223 -0.302 0.000 3.014 221 L HA 0.409 4.746 4.340 -0.005 0.000 0.263 221 L C 0.406 177.088 176.870 -0.313 0.000 1.207 221 L CA -0.573 54.092 54.840 -0.291 0.000 1.017 221 L CB 0.234 42.142 42.059 -0.252 0.000 1.360 221 L HN 0.304 nan 8.230 nan 0.000 0.560 222 Y N 0.297 120.365 120.300 -0.386 0.000 2.549 222 Y HA 0.355 4.901 4.550 -0.005 0.000 0.339 222 Y C 0.710 176.491 175.900 -0.199 0.000 1.053 222 Y CA -1.281 56.636 58.100 -0.305 0.000 1.105 222 Y CB 1.359 39.769 38.460 -0.083 0.000 1.258 222 Y HN -0.077 nan 8.280 nan 0.000 0.478 223 T N 6.349 120.257 114.554 -1.077 0.000 2.723 223 T HA -0.051 4.296 4.350 -0.005 0.000 0.260 223 T C 0.161 174.769 174.700 -0.153 0.000 1.019 223 T CA 0.842 62.610 62.100 -0.553 0.000 1.155 223 T CB -0.333 68.215 68.868 -0.533 0.000 1.024 223 T HN 0.649 nan 8.240 nan 0.000 0.491 224 L N 1.867 123.074 121.223 -0.026 0.000 3.976 224 L HA -0.187 4.150 4.340 -0.005 0.000 0.418 224 L C 1.241 178.371 176.870 0.433 0.000 1.177 224 L CA 1.734 56.670 54.840 0.161 0.000 0.968 224 L CB -3.016 39.094 42.059 0.086 0.000 1.933 224 L HN 1.063 nan 8.230 nan 0.000 0.976 225 T N -4.276 110.455 114.554 0.295 0.000 2.937 225 T HA 0.739 5.086 4.350 -0.005 0.000 0.283 225 T C -2.546 172.265 174.700 0.186 0.000 1.012 225 T CA -2.290 59.946 62.100 0.227 0.000 0.997 225 T CB 1.855 70.687 68.868 -0.061 0.000 1.136 225 T HN -0.065 nan 8.240 nan 0.000 0.551 226 P HA -0.003 nan 4.420 nan 0.000 0.258 226 P C -0.064 177.300 177.300 0.107 0.000 1.172 226 P CA 0.072 63.189 63.100 0.029 0.000 0.762 226 P CB -0.094 31.583 31.700 -0.038 0.000 0.764 227 Y N 4.726 124.937 120.300 -0.147 0.000 2.165 227 Y HA -0.241 4.306 4.550 -0.006 0.000 0.286 227 Y C 1.630 177.436 175.900 -0.157 0.000 1.155 227 Y CA 1.661 59.559 58.100 -0.336 0.000 1.164 227 Y CB -0.661 37.422 38.460 -0.627 0.000 0.978 227 Y HN 0.273 nan 8.280 nan 0.000 0.513 228 F N 0.300 120.219 119.950 -0.051 0.000 2.259 228 F HA -0.121 4.406 4.527 0.000 0.000 0.298 228 F C 2.258 178.029 175.800 -0.047 0.000 1.088 228 F CA 1.001 58.928 58.000 -0.122 0.000 1.358 228 F CB -0.109 38.825 39.000 -0.111 0.000 1.040 228 F HN 0.028 nan 8.300 nan 0.000 0.505 229 E N -0.587 119.723 120.200 0.184 0.000 2.106 229 E HA -0.220 4.127 4.350 -0.005 0.000 0.192 229 E C 2.106 178.876 176.600 0.282 0.000 0.984 229 E CA 0.973 57.474 56.400 0.168 0.000 0.806 229 E CB -0.770 28.941 29.700 0.018 0.000 0.750 229 E HN 0.456 nan 8.360 nan 0.000 0.458 230 H N 0.980 120.200 119.070 0.250 0.000 2.267 230 H HA -0.085 4.468 4.556 -0.005 0.000 0.297 230 H C 2.121 177.521 175.328 0.121 0.000 1.080 230 H CA 1.812 57.996 56.048 0.227 0.000 1.278 230 H CB -0.083 29.808 29.762 0.215 0.000 1.365 230 H HN -0.042 nan 8.280 nan 0.000 0.489 231 V N 1.471 121.536 119.914 0.252 0.000 2.295 231 V HA -0.239 3.879 4.120 -0.005 0.000 0.246 231 V C 2.638 178.865 176.094 0.221 0.000 1.049 231 V CA 2.065 64.528 62.300 0.272 0.000 1.024 231 V CB -0.447 31.472 31.823 0.159 0.000 0.648 231 V HN 0.352 nan 8.190 nan 0.000 0.447 232 K N -0.293 120.218 120.400 0.185 0.000 2.152 232 K HA -0.228 4.089 4.320 -0.005 0.000 0.206 232 K C 2.163 178.856 176.600 0.155 0.000 1.048 232 K CA 1.628 58.023 56.287 0.181 0.000 0.933 232 K CB -0.191 32.390 32.500 0.135 0.000 0.721 232 K HN 0.571 nan 8.250 nan 0.000 0.447 233 E N 0.331 120.583 120.200 0.086 0.000 2.051 233 E HA -0.193 4.155 4.350 -0.005 0.000 0.192 233 E C 2.055 178.622 176.600 -0.055 0.000 0.991 233 E CA 1.156 57.569 56.400 0.020 0.000 0.799 233 E CB -0.065 29.631 29.700 -0.006 0.000 0.748 233 E HN 0.339 nan 8.360 nan 0.000 0.449 234 A N 1.411 124.119 122.820 -0.187 0.000 1.898 234 A HA -0.181 4.136 4.320 -0.005 0.000 0.216 234 A C 1.905 179.512 177.584 0.039 0.000 1.181 234 A CA 0.856 52.735 52.037 -0.262 0.000 0.620 234 A CB -1.054 17.304 19.000 -1.070 0.000 0.819 234 A HN 0.567 nan 8.150 nan 0.000 0.442 235 W N 0.763 122.022 121.300 -0.068 0.000 2.301 235 W HA -0.336 4.319 4.660 -0.008 0.000 0.325 235 W C 2.268 178.624 176.519 -0.272 0.000 1.250 235 W CA 2.298 59.430 57.345 -0.355 0.000 1.261 235 W CB -0.334 28.935 29.460 -0.318 0.000 1.157 235 W HN 0.421 nan 8.180 nan 0.000 0.473 236 A N 0.189 122.958 122.820 -0.086 0.000 2.194 236 A HA -0.193 4.124 4.320 -0.005 0.000 0.220 236 A C 1.702 179.070 177.584 -0.359 0.000 1.162 236 A CA 1.582 53.526 52.037 -0.155 0.000 0.674 236 A CB -0.472 18.532 19.000 0.008 0.000 0.789 236 A HN 0.213 nan 8.150 nan 0.000 0.470 237 K N -0.591 119.549 120.400 -0.434 0.000 2.387 237 K HA 0.056 4.373 4.320 -0.005 0.000 0.203 237 K C 1.543 177.752 176.600 -0.652 0.000 1.030 237 K CA 0.380 56.297 56.287 -0.616 0.000 1.099 237 K CB 0.240 32.585 32.500 -0.258 0.000 0.863 237 K HN 0.799 nan 8.250 nan 0.000 0.529 238 R N 0.743 120.883 120.500 -0.600 0.000 2.193 238 R HA -0.139 4.198 4.340 -0.005 0.000 0.229 238 R C 1.399 177.511 176.300 -0.313 0.000 1.110 238 R CA 1.571 57.425 56.100 -0.409 0.000 0.988 238 R CB -0.780 29.161 30.300 -0.597 0.000 0.871 238 R HN 0.270 nan 8.270 nan 0.000 0.458 239 H N -0.250 118.710 119.070 -0.184 0.000 2.524 239 H HA 0.148 4.700 4.556 -0.006 0.000 0.282 239 H C 0.380 175.675 175.328 -0.054 0.000 1.016 239 H CA 0.024 55.998 56.048 -0.124 0.000 1.270 239 H CB -0.486 29.196 29.762 -0.132 0.000 1.394 239 H HN 0.165 nan 8.280 nan 0.000 0.568 240 D N 1.317 121.767 120.400 0.083 0.000 2.382 240 D HA -0.016 4.622 4.640 -0.005 0.000 0.240 240 D C -1.356 175.015 176.300 0.118 0.000 1.146 240 D CA -1.472 52.612 54.000 0.140 0.000 0.897 240 D CB 1.351 42.177 40.800 0.043 0.000 1.197 240 D HN 0.104 nan 8.370 nan 0.000 0.432 241 P HA 0.046 nan 4.420 nan 0.000 0.227 241 P C 0.334 177.709 177.300 0.124 0.000 1.161 241 P CA 0.531 63.689 63.100 0.096 0.000 0.788 241 P CB 0.371 32.093 31.700 0.036 0.000 0.822 242 N N -1.058 117.720 118.700 0.130 0.000 2.235 242 N HA 0.146 4.884 4.740 -0.005 0.000 0.209 242 N C 0.069 175.834 175.510 0.425 0.000 1.122 242 N CA 0.113 53.261 53.050 0.163 0.000 0.845 242 N CB 0.033 38.553 38.487 0.055 0.000 1.004 242 N HN 0.183 nan 8.380 nan 0.000 0.499 243 M N 1.075 120.900 119.600 0.375 0.000 2.321 243 M HA 0.433 4.910 4.480 -0.005 0.000 0.315 243 M C -1.865 174.429 176.300 -0.010 0.000 1.052 243 M CA -0.949 54.462 55.300 0.186 0.000 0.936 243 M CB 1.665 34.287 32.600 0.038 0.000 1.639 243 M HN -0.142 nan 8.290 nan 0.000 0.433 244 L N 6.107 127.115 121.223 -0.358 0.000 2.377 244 L HA 0.561 4.898 4.340 -0.005 0.000 0.270 244 L C -2.118 174.638 176.870 -0.191 0.000 0.991 244 L CA -0.103 54.423 54.840 -0.524 0.000 0.851 244 L CB 0.867 42.123 42.059 -1.339 0.000 1.218 244 L HN 0.751 nan 8.230 nan 0.000 0.420 245 F N 5.601 125.446 119.950 -0.175 0.000 2.420 245 F HA 0.628 5.153 4.527 -0.003 0.000 0.352 245 F C -0.772 174.942 175.800 -0.143 0.000 1.108 245 F CA -0.149 57.797 58.000 -0.090 0.000 1.162 245 F CB 0.615 39.567 39.000 -0.080 0.000 1.118 245 F HN 0.366 nan 8.300 nan 0.000 0.510 246 L N 5.630 126.695 121.223 -0.263 0.000 2.350 246 L HA 0.507 4.844 4.340 -0.005 0.000 0.260 246 L C -1.320 175.330 176.870 -0.368 0.000 1.015 246 L CA -0.986 53.723 54.840 -0.219 0.000 0.821 246 L CB 2.405 44.286 42.059 -0.296 0.000 1.370 246 L HN 0.445 nan 8.230 nan 0.000 0.416 247 F N -0.081 119.840 119.950 -0.049 0.000 2.458 247 F HA 0.219 4.742 4.527 -0.006 0.000 0.336 247 F C 0.643 176.386 175.800 -0.095 0.000 1.114 247 F CA -0.382 57.630 58.000 0.021 0.000 0.987 247 F CB 1.427 40.493 39.000 0.109 0.000 1.130 247 F HN 0.385 nan 8.300 nan 0.000 0.458 248 Y N 1.839 122.196 120.300 0.095 0.000 2.241 248 Y HA -0.253 4.294 4.550 -0.005 0.000 0.286 248 Y C 1.839 177.822 175.900 0.139 0.000 1.166 248 Y CA 1.979 60.124 58.100 0.076 0.000 1.203 248 Y CB -0.012 38.533 38.460 0.141 0.000 0.977 248 Y HN 0.606 nan 8.280 nan 0.000 0.529 249 E N 0.251 120.547 120.200 0.159 0.000 2.110 249 E HA -0.183 4.165 4.350 -0.005 0.000 0.193 249 E C 1.829 178.421 176.600 -0.013 0.000 0.988 249 E CA 1.550 57.982 56.400 0.052 0.000 0.804 249 E CB -0.355 29.421 29.700 0.127 0.000 0.745 249 E HN 0.518 nan 8.360 nan 0.000 0.458 250 D N -0.446 119.975 120.400 0.035 0.000 2.178 250 D HA -0.146 4.492 4.640 -0.005 0.000 0.201 250 D C 1.709 178.039 176.300 0.050 0.000 0.980 250 D CA 0.820 54.842 54.000 0.036 0.000 0.842 250 D CB -0.280 40.565 40.800 0.074 0.000 0.948 250 D HN 0.373 nan 8.370 nan 0.000 0.472 251 Y N 0.730 120.975 120.300 -0.091 0.000 2.207 251 Y HA -0.154 4.394 4.550 -0.004 0.000 0.287 251 Y C 2.449 178.246 175.900 -0.171 0.000 1.156 251 Y CA 0.318 58.334 58.100 -0.141 0.000 1.182 251 Y CB 0.075 38.394 38.460 -0.235 0.000 0.979 251 Y HN -0.044 nan 8.280 nan 0.000 0.521 252 L N -0.500 120.680 121.223 -0.072 0.000 2.131 252 L HA -0.160 4.178 4.340 -0.005 0.000 0.206 252 L C 2.194 179.043 176.870 -0.034 0.000 1.087 252 L CA 1.095 55.877 54.840 -0.098 0.000 0.767 252 L CB -0.409 41.555 42.059 -0.160 0.000 0.917 252 L HN 0.126 nan 8.230 nan 0.000 0.441 253 K N -0.180 120.214 120.400 -0.011 0.000 2.007 253 K HA -0.111 4.206 4.320 -0.005 0.000 0.206 253 K C 0.244 176.858 176.600 0.024 0.000 1.047 253 K CA 1.181 57.472 56.287 0.007 0.000 0.937 253 K CB 0.070 32.578 32.500 0.014 0.000 0.718 253 K HN 0.056 nan 8.250 nan 0.000 0.438 254 D N 0.089 120.517 120.400 0.046 0.000 2.517 254 D HA 0.059 4.696 4.640 -0.005 0.000 0.263 254 D C 0.176 176.529 176.300 0.087 0.000 1.233 254 D CA -0.215 53.820 54.000 0.057 0.000 0.849 254 D CB 0.688 41.523 40.800 0.058 0.000 1.261 254 D HN -0.156 nan 8.370 nan 0.000 0.516 255 L N 4.030 125.296 121.223 0.071 0.000 2.017 255 L HA 0.180 4.517 4.340 -0.005 0.000 0.208 255 L C -0.959 175.958 176.870 0.079 0.000 1.073 255 L CA 1.916 56.802 54.840 0.077 0.000 0.745 255 L CB -0.870 41.192 42.059 0.006 0.000 0.894 255 L HN 0.298 nan 8.230 nan 0.000 0.432 256 P HA -0.126 nan 4.420 nan 0.000 0.216 256 P C 1.494 178.842 177.300 0.079 0.000 1.150 256 P CA 1.837 64.975 63.100 0.064 0.000 0.843 256 P CB -0.316 31.415 31.700 0.052 0.000 0.787 257 G N -1.686 107.164 108.800 0.083 0.000 2.430 257 G HA2 -0.190 3.767 3.960 -0.005 0.000 0.216 257 G HA3 -0.190 3.767 3.960 -0.005 0.000 0.216 257 G C 1.512 176.479 174.900 0.112 0.000 1.146 257 G CA 0.436 45.589 45.100 0.088 0.000 0.793 257 G HN 0.250 nan 8.290 nan 0.000 0.537 258 C N 0.326 119.714 119.300 0.147 0.000 2.466 258 C HA 0.133 4.590 4.460 -0.005 0.000 0.278 258 C C 2.782 177.891 174.990 0.198 0.000 1.288 258 C CA 0.185 59.324 59.018 0.202 0.000 1.722 258 C CB -0.851 27.113 27.740 0.373 0.000 2.017 258 C HN 0.464 nan 8.230 nan 0.000 0.488 259 I N 1.520 122.188 120.570 0.163 0.000 2.163 259 I HA -0.248 3.919 4.170 -0.005 0.000 0.243 259 I C 2.808 179.003 176.117 0.130 0.000 1.085 259 I CA 1.667 63.049 61.300 0.137 0.000 1.347 259 I CB -0.668 37.394 38.000 0.102 0.000 1.044 259 I HN 0.288 nan 8.210 nan 0.000 0.408 260 A N 1.070 123.957 122.820 0.113 0.000 1.884 260 A HA -0.279 4.038 4.320 -0.005 0.000 0.219 260 A C 2.392 180.046 177.584 0.117 0.000 1.197 260 A CA 2.000 54.098 52.037 0.103 0.000 0.637 260 A CB -0.771 18.281 19.000 0.087 0.000 0.827 260 A HN 0.347 nan 8.150 nan 0.000 0.450 261 R N -0.663 119.910 120.500 0.121 0.000 2.096 261 R HA -0.143 4.194 4.340 -0.005 0.000 0.240 261 R C 2.102 178.505 176.300 0.171 0.000 1.139 261 R CA 1.763 57.941 56.100 0.130 0.000 0.952 261 R CB -0.664 29.699 30.300 0.105 0.000 0.854 261 R HN 0.628 nan 8.270 nan 0.000 0.436 262 I N 0.740 121.413 120.570 0.170 0.000 2.163 262 I HA -0.298 3.869 4.170 -0.005 0.000 0.243 262 I C 2.740 179.010 176.117 0.256 0.000 1.085 262 I CA 1.405 62.836 61.300 0.217 0.000 1.347 262 I CB -0.560 37.561 38.000 0.201 0.000 1.044 262 I HN 0.206 nan 8.210 nan 0.000 0.408 263 A N 0.594 123.521 122.820 0.180 0.000 1.865 263 A HA -0.340 3.977 4.320 -0.005 0.000 0.217 263 A C 2.010 179.674 177.584 0.132 0.000 1.191 263 A CA 2.511 54.631 52.037 0.138 0.000 0.623 263 A CB -1.000 18.062 19.000 0.104 0.000 0.826 263 A HN 0.472 nan 8.150 nan 0.000 0.444 264 D N -1.624 118.859 120.400 0.138 0.000 2.116 264 D HA -0.213 4.424 4.640 -0.005 0.000 0.193 264 D C 1.647 178.032 176.300 0.142 0.000 0.998 264 D CA 1.795 55.867 54.000 0.120 0.000 0.836 264 D CB -0.236 40.638 40.800 0.124 0.000 0.951 264 D HN 0.391 nan 8.370 nan 0.000 0.449 265 F N 0.709 120.689 119.950 0.051 0.000 2.069 265 F HA -0.052 4.472 4.527 -0.005 0.000 0.298 265 F C 1.752 177.576 175.800 0.040 0.000 1.113 265 F CA 1.296 59.325 58.000 0.048 0.000 1.214 265 F CB -0.311 38.727 39.000 0.064 0.000 0.978 265 F HN -0.017 nan 8.300 nan 0.000 0.474 266 L N 0.218 121.489 121.223 0.080 0.000 2.622 266 L HA 0.117 4.454 4.340 -0.005 0.000 0.233 266 L C 1.388 178.213 176.870 -0.076 0.000 1.156 266 L CA 0.674 55.488 54.840 -0.043 0.000 0.866 266 L CB -1.298 40.824 42.059 0.105 0.000 0.980 266 L HN 0.532 nan 8.230 nan 0.000 0.448 267 G N 0.098 108.863 108.800 -0.059 0.000 2.171 267 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.238 267 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.238 267 G C 0.079 174.971 174.900 -0.014 0.000 1.039 267 G CA -0.103 44.968 45.100 -0.048 0.000 0.759 267 G HN 0.219 nan 8.290 nan 0.000 0.501 268 K N -0.834 119.575 120.400 0.014 0.000 2.346 268 K HA 0.734 5.051 4.320 -0.005 0.000 0.238 268 K C -0.408 176.212 176.600 0.032 0.000 1.039 268 K CA -1.003 55.296 56.287 0.020 0.000 0.861 268 K CB 1.564 34.079 32.500 0.026 0.000 1.278 268 K HN -0.011 nan 8.250 nan 0.000 0.460 269 K N 2.138 122.556 120.400 0.030 0.000 2.664 269 K HA 0.401 4.718 4.320 -0.005 0.000 0.234 269 K C -0.571 176.052 176.600 0.039 0.000 0.980 269 K CA -0.285 56.023 56.287 0.035 0.000 0.996 269 K CB 0.542 33.058 32.500 0.027 0.000 1.190 269 K HN 0.503 nan 8.250 nan 0.000 0.479 270 L N 1.701 122.953 121.223 0.049 0.000 2.375 270 L HA 0.373 4.710 4.340 -0.005 0.000 0.271 270 L C 1.139 178.040 176.870 0.052 0.000 1.107 270 L CA -0.523 54.350 54.840 0.054 0.000 0.806 270 L CB 1.182 43.281 42.059 0.067 0.000 1.146 270 L HN 0.521 nan 8.230 nan 0.000 0.447 271 S N 0.168 115.898 115.700 0.051 0.000 2.672 271 S HA 0.194 4.661 4.470 -0.005 0.000 0.276 271 S C 0.816 175.445 174.600 0.049 0.000 1.207 271 S CA -0.777 57.451 58.200 0.045 0.000 1.002 271 S CB 1.589 64.813 63.200 0.041 0.000 0.998 271 S HN 0.592 nan 8.310 nan 0.000 0.542 272 E N 0.869 121.094 120.200 0.043 0.000 2.187 272 E HA -0.183 4.164 4.350 -0.005 0.000 0.199 272 E C 1.724 178.352 176.600 0.047 0.000 1.004 272 E CA 1.420 57.846 56.400 0.043 0.000 0.813 272 E CB -0.183 29.538 29.700 0.035 0.000 0.736 272 E HN 0.665 nan 8.360 nan 0.000 0.468 273 E N 0.415 120.643 120.200 0.046 0.000 2.107 273 E HA -0.132 4.215 4.350 -0.005 0.000 0.191 273 E C 2.126 178.766 176.600 0.067 0.000 0.982 273 E CA 0.740 57.168 56.400 0.048 0.000 0.809 273 E CB -0.231 29.494 29.700 0.041 0.000 0.756 273 E HN 0.457 nan 8.360 nan 0.000 0.459 274 Q N 0.212 120.058 119.800 0.078 0.000 2.083 274 Q HA 0.014 4.351 4.340 -0.005 0.000 0.198 274 Q C 2.433 178.504 176.000 0.118 0.000 0.969 274 Q CA 0.836 56.704 55.803 0.108 0.000 0.838 274 Q CB -0.066 28.727 28.738 0.093 0.000 0.900 274 Q HN 0.274 nan 8.270 nan 0.000 0.436 275 I N 0.677 121.303 120.570 0.093 0.000 2.286 275 I HA -0.267 3.900 4.170 -0.005 0.000 0.248 275 I C 2.603 178.774 176.117 0.090 0.000 1.115 275 I CA 0.955 62.310 61.300 0.091 0.000 1.392 275 I CB -0.310 37.736 38.000 0.076 0.000 1.065 275 I HN 0.282 nan 8.210 nan 0.000 0.418 276 Q N 0.926 120.772 119.800 0.077 0.000 2.083 276 Q HA -0.176 4.161 4.340 -0.005 0.000 0.198 276 Q C 2.316 178.362 176.000 0.076 0.000 0.969 276 Q CA 1.338 57.179 55.803 0.065 0.000 0.838 276 Q CB -0.194 28.572 28.738 0.047 0.000 0.900 276 Q HN 0.414 nan 8.270 nan 0.000 0.436 277 R N 0.034 120.588 120.500 0.090 0.000 2.152 277 R HA -0.081 4.256 4.340 -0.005 0.000 0.232 277 R C 2.241 178.651 176.300 0.183 0.000 1.117 277 R CA 0.743 56.894 56.100 0.085 0.000 0.981 277 R CB -0.033 30.326 30.300 0.098 0.000 0.870 277 R HN 0.216 nan 8.270 nan 0.000 0.451 278 L N -0.841 120.527 121.223 0.242 0.000 2.162 278 L HA -0.135 4.202 4.340 -0.005 0.000 0.205 278 L C 2.525 179.521 176.870 0.210 0.000 1.086 278 L CA 0.521 55.544 54.840 0.305 0.000 0.778 278 L CB -0.172 42.018 42.059 0.218 0.000 0.928 278 L HN 0.301 nan 8.230 nan 0.000 0.446 279 C N 0.695 120.067 119.300 0.119 0.000 2.413 279 C HA -0.176 4.281 4.460 -0.005 0.000 0.276 279 C C 2.685 177.710 174.990 0.058 0.000 1.248 279 C CA 1.316 60.370 59.018 0.060 0.000 1.742 279 C CB -0.969 26.797 27.740 0.044 0.000 2.017 279 C HN 0.622 nan 8.230 nan 0.000 0.481 280 E N 0.516 120.761 120.200 0.075 0.000 2.106 280 E HA -0.295 4.052 4.350 -0.005 0.000 0.192 280 E C 1.697 178.352 176.600 0.091 0.000 0.984 280 E CA 1.784 58.218 56.400 0.058 0.000 0.806 280 E CB -0.735 28.985 29.700 0.033 0.000 0.750 280 E HN 0.801 nan 8.360 nan 0.000 0.458 281 H N 0.424 119.532 119.070 0.065 0.000 2.491 281 H HA 0.055 4.609 4.556 -0.005 0.000 0.290 281 H C 1.423 176.833 175.328 0.138 0.000 1.050 281 H CA 0.795 56.927 56.048 0.139 0.000 1.309 281 H CB 0.209 30.166 29.762 0.325 0.000 1.392 281 H HN 0.090 nan 8.280 nan 0.000 0.554 282 L N 0.948 122.147 121.223 -0.039 0.000 2.700 282 L HA 0.081 4.418 4.340 -0.005 0.000 0.234 282 L C 0.494 177.260 176.870 -0.172 0.000 1.156 282 L CA 0.075 54.755 54.840 -0.266 0.000 0.946 282 L CB -1.103 40.779 42.059 -0.295 0.000 1.216 282 L HN 0.391 nan 8.230 nan 0.000 0.493 283 N N 0.248 118.921 118.700 -0.045 0.000 2.412 283 N HA -0.180 4.557 4.740 -0.005 0.000 0.254 283 N C 1.113 176.662 175.510 0.065 0.000 1.232 283 N CA 0.152 53.214 53.050 0.021 0.000 0.880 283 N CB 0.759 39.264 38.487 0.030 0.000 1.076 283 N HN 0.022 nan 8.380 nan 0.000 0.458 284 F N 3.748 123.686 119.950 -0.021 0.000 2.043 284 F HA -0.207 4.317 4.527 -0.005 0.000 0.297 284 F C 2.067 177.901 175.800 0.058 0.000 1.121 284 F CA 1.708 59.721 58.000 0.023 0.000 1.199 284 F CB -0.008 38.998 39.000 0.009 0.000 0.968 284 F HN 0.595 nan 8.300 nan 0.000 0.478 285 E N 0.265 120.481 120.200 0.027 0.000 2.110 285 E HA -0.245 4.102 4.350 -0.005 0.000 0.193 285 E C 2.230 178.768 176.600 -0.104 0.000 0.988 285 E CA 1.205 57.560 56.400 -0.075 0.000 0.804 285 E CB -0.493 29.221 29.700 0.024 0.000 0.745 285 E HN 0.465 nan 8.360 nan 0.000 0.458 286 K N -0.419 119.955 120.400 -0.043 0.000 2.097 286 K HA -0.116 4.201 4.320 -0.005 0.000 0.205 286 K C 2.022 178.591 176.600 -0.052 0.000 1.050 286 K CA 0.702 56.966 56.287 -0.038 0.000 0.938 286 K CB -0.105 32.390 32.500 -0.009 0.000 0.718 286 K HN -0.029 nan 8.250 nan 0.000 0.442 287 F N 1.782 121.580 119.950 -0.254 0.000 2.098 287 F HA -0.068 4.457 4.527 -0.005 0.000 0.294 287 F C 2.214 177.839 175.800 -0.291 0.000 1.107 287 F CA 1.481 59.315 58.000 -0.277 0.000 1.234 287 F CB -0.245 38.594 39.000 -0.268 0.000 1.002 287 F HN -0.111 nan 8.300 nan 0.000 0.472 288 K N -0.071 120.136 120.400 -0.322 0.000 2.286 288 K HA -0.206 4.111 4.320 -0.005 0.000 0.203 288 K C 0.973 177.414 176.600 -0.266 0.000 1.045 288 K CA 1.803 57.849 56.287 -0.402 0.000 0.935 288 K CB -0.212 31.911 32.500 -0.628 0.000 0.737 288 K HN 0.250 nan 8.250 nan 0.000 0.460 289 N N 0.746 119.313 118.700 -0.222 0.000 2.203 289 N HA -0.048 4.689 4.740 -0.005 0.000 0.207 289 N C -0.516 174.898 175.510 -0.160 0.000 1.130 289 N CA -0.022 52.931 53.050 -0.161 0.000 0.861 289 N CB 0.192 38.607 38.487 -0.120 0.000 1.005 289 N HN 0.152 nan 8.380 nan 0.000 0.507 290 N N 1.024 119.584 118.700 -0.233 0.000 2.401 290 N HA 0.071 4.808 4.740 -0.005 0.000 0.255 290 N C 1.249 176.621 175.510 -0.230 0.000 1.110 290 N CA 0.028 52.930 53.050 -0.247 0.000 0.949 290 N CB 1.078 39.334 38.487 -0.385 0.000 1.110 290 N HN 0.127 nan 8.380 nan 0.000 0.490 291 G N 2.774 111.476 108.800 -0.163 0.000 2.448 291 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.219 291 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.219 291 G C 1.256 176.060 174.900 -0.160 0.000 1.127 291 G CA 0.884 45.909 45.100 -0.126 0.000 0.766 291 G HN 0.677 nan 8.290 nan 0.000 0.552 292 A N 0.134 122.805 122.820 -0.250 0.000 2.066 292 A HA 0.240 4.557 4.320 -0.005 0.000 0.218 292 A C 2.271 179.755 177.584 -0.166 0.000 1.157 292 A CA 1.950 53.817 52.037 -0.284 0.000 0.670 292 A CB -0.157 18.666 19.000 -0.294 0.000 0.804 292 A HN 1.006 nan 8.150 nan 0.000 0.453 293 V N -2.723 117.042 119.914 -0.248 0.000 3.432 293 V HA 0.146 4.264 4.120 -0.005 0.000 0.298 293 V C 0.659 176.653 176.094 -0.167 0.000 1.464 293 V CA 0.632 62.775 62.300 -0.263 0.000 1.046 293 V CB -0.568 30.915 31.823 -0.566 0.000 0.887 293 V HN 0.523 nan 8.190 nan 0.000 0.441 294 N N 0.246 118.866 118.700 -0.133 0.000 2.270 294 N HA 0.113 4.850 4.740 -0.005 0.000 0.198 294 N C 1.004 176.521 175.510 0.013 0.000 1.117 294 N CA 0.304 53.347 53.050 -0.011 0.000 0.845 294 N CB -0.005 38.447 38.487 -0.059 0.000 0.980 294 N HN 0.352 nan 8.380 nan 0.000 0.486 295 M N -1.148 118.407 119.600 -0.074 0.000 2.763 295 M HA -0.206 4.271 4.480 -0.005 0.000 0.178 295 M C 0.101 176.414 176.300 0.021 0.000 0.620 295 M CA 0.771 55.972 55.300 -0.164 0.000 0.594 295 M CB -1.609 30.618 32.600 -0.622 0.000 2.167 295 M HN 0.258 nan 8.290 nan 0.000 0.512 296 E N 1.249 121.497 120.200 0.079 0.000 2.409 296 E HA -0.109 4.238 4.350 -0.005 0.000 0.198 296 E C 1.459 178.137 176.600 0.131 0.000 1.024 296 E CA 1.369 57.831 56.400 0.104 0.000 0.861 296 E CB -0.078 29.670 29.700 0.081 0.000 0.788 296 E HN 0.733 nan 8.360 nan 0.000 0.521 297 D N -0.248 120.255 120.400 0.172 0.000 2.178 297 D HA -0.212 4.425 4.640 -0.005 0.000 0.201 297 D C 1.542 177.889 176.300 0.079 0.000 0.980 297 D CA 0.779 54.850 54.000 0.118 0.000 0.842 297 D CB -0.725 40.128 40.800 0.088 0.000 0.948 297 D HN 0.242 nan 8.370 nan 0.000 0.472 298 Y N 1.360 121.621 120.300 -0.066 0.000 2.207 298 Y HA -0.103 4.444 4.550 -0.004 0.000 0.287 298 Y C 2.780 178.667 175.900 -0.020 0.000 1.156 298 Y CA 0.786 58.851 58.100 -0.059 0.000 1.182 298 Y CB -0.565 37.851 38.460 -0.073 0.000 0.979 298 Y HN -0.072 nan 8.280 nan 0.000 0.521 299 R N 0.404 120.993 120.500 0.149 0.000 2.105 299 R HA -0.207 4.130 4.340 -0.005 0.000 0.239 299 R C 2.320 178.655 176.300 0.058 0.000 1.135 299 R CA 1.578 57.731 56.100 0.088 0.000 0.967 299 R CB -0.191 30.151 30.300 0.070 0.000 0.861 299 R HN 0.252 nan 8.270 nan 0.000 0.442 300 E N 1.119 121.343 120.200 0.040 0.000 2.058 300 E HA -0.216 4.131 4.350 -0.005 0.000 0.194 300 E C 1.930 178.531 176.600 0.002 0.000 0.997 300 E CA 1.592 58.001 56.400 0.015 0.000 0.801 300 E CB -0.229 29.472 29.700 0.000 0.000 0.746 300 E HN 0.454 nan 8.360 nan 0.000 0.450 301 I N -0.262 120.300 120.570 -0.013 0.000 2.151 301 I HA -0.266 3.901 4.170 -0.005 0.000 0.243 301 I C 1.834 177.958 176.117 0.011 0.000 1.080 301 I CA 1.638 62.929 61.300 -0.015 0.000 1.339 301 I CB -0.312 37.664 38.000 -0.040 0.000 1.039 301 I HN 0.440 nan 8.210 nan 0.000 0.409 302 G N 0.732 109.557 108.800 0.041 0.000 2.164 302 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.154 302 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.154 302 G C 0.609 175.575 174.900 0.110 0.000 1.014 302 G CA 0.103 45.231 45.100 0.046 0.000 0.683 302 G HN 0.528 nan 8.290 nan 0.000 0.500 303 I N -1.331 119.338 120.570 0.164 0.000 3.914 303 I HA 0.633 4.800 4.170 -0.005 0.000 0.333 303 I C 0.141 176.399 176.117 0.235 0.000 1.449 303 I CA -0.517 60.944 61.300 0.269 0.000 1.135 303 I CB 0.162 38.327 38.000 0.275 0.000 1.073 303 I HN -0.000 nan 8.210 nan 0.000 0.401 304 L N 2.217 123.514 121.223 0.125 0.000 2.346 304 L HA 0.777 5.114 4.340 -0.005 0.000 0.276 304 L C 0.511 177.249 176.870 -0.221 0.000 1.006 304 L CA -0.945 53.838 54.840 -0.095 0.000 0.817 304 L CB 1.786 43.815 42.059 -0.050 0.000 1.272 304 L HN 0.177 nan 8.230 nan 0.000 0.421 305 A N 2.072 124.534 122.820 -0.597 0.000 2.462 305 A HA 0.158 4.476 4.320 -0.005 0.000 0.243 305 A C -0.165 177.285 177.584 -0.224 0.000 1.076 305 A CA -0.422 51.296 52.037 -0.531 0.000 0.773 305 A CB -0.009 18.575 19.000 -0.694 0.000 1.010 305 A HN 0.708 nan 8.150 nan 0.000 0.493 306 D N 0.944 121.297 120.400 -0.078 0.000 2.455 306 D HA 0.341 4.978 4.640 -0.005 0.000 0.241 306 D C 1.302 177.542 176.300 -0.100 0.000 1.138 306 D CA 1.905 55.869 54.000 -0.059 0.000 0.877 306 D CB 0.785 41.590 40.800 0.008 0.000 1.187 306 D HN 1.110 nan 8.370 nan 0.000 0.451 307 G N 1.536 110.264 108.800 -0.120 0.000 2.148 307 G HA2 -0.229 3.729 3.960 -0.005 0.000 0.254 307 G HA3 -0.229 3.729 3.960 -0.005 0.000 0.254 307 G C 0.168 174.954 174.900 -0.191 0.000 0.981 307 G CA 0.046 45.094 45.100 -0.087 0.000 0.670 307 G HN 0.482 nan 8.290 nan 0.000 0.528 308 E N 0.031 119.968 120.200 -0.438 0.000 2.312 308 E HA 0.685 5.032 4.350 -0.005 0.000 0.267 308 E C -0.547 175.606 176.600 -0.744 0.000 0.894 308 E CA -0.601 55.564 56.400 -0.392 0.000 0.773 308 E CB 1.602 31.146 29.700 -0.259 0.000 1.241 308 E HN 0.478 nan 8.360 nan 0.000 0.432 309 H N 1.042 120.116 119.070 0.005 0.000 2.996 309 H HA 0.165 4.718 4.556 -0.005 0.000 0.368 309 H C 0.227 175.609 175.328 0.090 0.000 1.185 309 H CA -0.526 55.545 56.048 0.038 0.000 1.160 309 H CB 1.165 30.939 29.762 0.020 0.000 1.820 309 H HN 0.466 nan 8.280 nan 0.000 0.547 310 F N 1.456 121.451 119.950 0.075 0.000 2.333 310 F HA 0.114 4.638 4.527 -0.005 0.000 0.300 310 F C 0.494 176.339 175.800 0.074 0.000 1.083 310 F CA 0.985 59.018 58.000 0.054 0.000 1.395 310 F CB 0.214 39.207 39.000 -0.012 0.000 1.056 310 F HN 0.336 nan 8.300 nan 0.000 0.529 311 I N 1.128 121.728 120.570 0.050 0.000 2.437 311 I HA 0.231 4.398 4.170 -0.005 0.000 0.279 311 I C 0.600 176.782 176.117 0.109 0.000 1.028 311 I CA -0.489 60.806 61.300 -0.009 0.000 1.142 311 I CB 1.474 39.420 38.000 -0.090 0.000 1.266 311 I HN -0.045 nan 8.210 nan 0.000 0.461 312 R N 3.390 124.006 120.500 0.194 0.000 1.852 312 R HA 0.248 4.586 4.340 -0.005 0.000 0.161 312 R C 1.387 177.911 176.300 0.374 0.000 1.756 312 R CA 0.057 56.277 56.100 0.200 0.000 1.480 312 R CB 0.156 30.461 30.300 0.009 0.000 0.995 312 R HN 0.336 nan 8.270 nan 0.000 0.490 313 K N -0.628 119.839 120.400 0.111 0.000 2.190 313 K HA 0.141 4.458 4.320 -0.005 0.000 0.202 313 K C 0.959 177.043 176.600 -0.859 0.000 1.045 313 K CA 0.967 57.152 56.287 -0.170 0.000 0.976 313 K CB 0.029 32.442 32.500 -0.144 0.000 0.849 313 K HN 0.663 nan 8.250 nan 0.000 0.468 314 G N 3.153 111.638 108.800 -0.525 0.000 2.246 314 G HA2 -0.235 3.723 3.960 -0.005 0.000 0.273 314 G HA3 -0.235 3.723 3.960 -0.005 0.000 0.273 314 G C -0.122 174.584 174.900 -0.322 0.000 1.055 314 G CA 0.412 45.202 45.100 -0.517 0.000 0.851 314 G HN 0.121 nan 8.290 nan 0.000 0.500 315 K N -0.589 119.712 120.400 -0.166 0.000 2.211 315 K HA 0.867 5.184 4.320 -0.005 0.000 0.237 315 K C 0.101 176.743 176.600 0.070 0.000 1.002 315 K CA -0.121 56.117 56.287 -0.082 0.000 0.885 315 K CB 2.103 34.537 32.500 -0.109 0.000 1.136 315 K HN 0.752 nan 8.250 nan 0.000 0.448 316 A N -0.684 122.171 122.820 0.058 0.000 2.355 316 A HA 0.607 4.924 4.320 -0.005 0.000 0.317 316 A C 0.587 178.216 177.584 0.075 0.000 1.094 316 A CA 0.063 52.173 52.037 0.122 0.000 0.764 316 A CB 1.024 20.093 19.000 0.114 0.000 1.230 316 A HN 0.788 nan 8.150 nan 0.000 0.448 317 G N 0.020 108.908 108.800 0.146 0.000 2.162 317 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.260 317 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.260 317 G C 0.806 175.608 174.900 -0.163 0.000 0.976 317 G CA 0.481 45.648 45.100 0.111 0.000 0.655 317 G HN 1.124 nan 8.290 nan 0.000 0.533 318 C N 1.973 121.236 119.300 -0.062 0.000 2.551 318 C HA 0.172 4.629 4.460 -0.005 0.000 0.284 318 C C 2.375 177.321 174.990 -0.074 0.000 1.329 318 C CA 0.362 59.315 59.018 -0.110 0.000 1.683 318 C CB -1.980 25.745 27.740 -0.026 0.000 1.730 318 C HN 0.768 nan 8.230 nan 0.000 0.591 319 W N 0.703 121.932 121.300 -0.118 0.000 2.595 319 W HA 0.010 4.668 4.660 -0.003 0.000 0.257 319 W C 1.676 178.161 176.519 -0.057 0.000 1.267 319 W CA -0.008 57.239 57.345 -0.163 0.000 1.300 319 W CB -1.094 28.093 29.460 -0.455 0.000 1.120 319 W HN 0.346 nan 8.180 nan 0.000 0.618 320 R N 0.869 120.768 120.500 -1.001 0.000 2.241 320 R HA -0.098 4.240 4.340 -0.005 0.000 0.224 320 R C 0.886 177.012 176.300 -0.289 0.000 1.101 320 R CA 1.403 56.962 56.100 -0.901 0.000 0.995 320 R CB -0.238 29.465 30.300 -0.996 0.000 0.870 320 R HN 0.071 nan 8.270 nan 0.000 0.463 321 D N -1.104 119.235 120.400 -0.101 0.000 2.339 321 D HA -0.030 4.607 4.640 -0.005 0.000 0.217 321 D C 0.463 176.686 176.300 -0.129 0.000 1.050 321 D CA 0.803 54.743 54.000 -0.100 0.000 0.856 321 D CB 0.286 41.013 40.800 -0.122 0.000 0.922 321 D HN 0.288 nan 8.370 nan 0.000 0.518 322 Y N -1.253 119.037 120.300 -0.017 0.000 2.452 322 Y HA 0.224 4.771 4.550 -0.005 0.000 0.262 322 Y C 0.284 176.258 175.900 0.122 0.000 1.089 322 Y CA -0.510 57.567 58.100 -0.039 0.000 1.262 322 Y CB 0.354 38.581 38.460 -0.388 0.000 1.236 322 Y HN -0.235 nan 8.280 nan 0.000 0.512 323 F N 2.525 122.551 119.950 0.126 0.000 2.394 323 F HA 0.316 4.840 4.527 -0.006 0.000 0.340 323 F C 0.379 176.193 175.800 0.023 0.000 1.105 323 F CA -1.861 56.195 58.000 0.094 0.000 1.124 323 F CB 0.422 39.532 39.000 0.184 0.000 1.145 323 F HN 0.029 nan 8.300 nan 0.000 0.505 324 D N 1.309 121.787 120.400 0.131 0.000 2.388 324 D HA 0.140 4.777 4.640 -0.005 0.000 0.254 324 D C 0.914 177.273 176.300 0.100 0.000 1.111 324 D CA -0.561 53.483 54.000 0.073 0.000 0.993 324 D CB 0.496 41.310 40.800 0.024 0.000 1.118 324 D HN 0.475 nan 8.370 nan 0.000 0.502 325 E N 0.529 120.768 120.200 0.066 0.000 2.114 325 E HA -0.333 4.014 4.350 -0.005 0.000 0.199 325 E C 1.437 178.085 176.600 0.080 0.000 1.008 325 E CA 1.376 57.818 56.400 0.070 0.000 0.810 325 E CB -0.499 29.226 29.700 0.042 0.000 0.739 325 E HN 0.822 nan 8.360 nan 0.000 0.456 326 E N 0.904 121.140 120.200 0.060 0.000 2.012 326 E HA -0.202 4.145 4.350 -0.005 0.000 0.197 326 E C 2.315 178.961 176.600 0.078 0.000 1.007 326 E CA 1.505 57.940 56.400 0.058 0.000 0.816 326 E CB -0.128 29.595 29.700 0.038 0.000 0.762 326 E HN 0.232 nan 8.360 nan 0.000 0.451 327 M N 0.275 119.909 119.600 0.057 0.000 2.082 327 M HA -0.185 4.292 4.480 -0.005 0.000 0.258 327 M C 2.443 178.844 176.300 0.169 0.000 1.069 327 M CA 2.245 57.563 55.300 0.031 0.000 1.102 327 M CB -0.475 31.993 32.600 -0.219 0.000 1.336 327 M HN 0.143 nan 8.290 nan 0.000 0.404 328 T N 0.584 115.294 114.554 0.260 0.000 2.737 328 T HA -0.147 4.200 4.350 -0.005 0.000 0.269 328 T C 1.828 176.627 174.700 0.165 0.000 1.040 328 T CA 1.141 63.404 62.100 0.272 0.000 1.142 328 T CB -0.172 68.863 68.868 0.278 0.000 0.861 328 T HN 0.304 nan 8.240 nan 0.000 0.456 329 K N 1.208 121.691 120.400 0.139 0.000 2.001 329 K HA -0.090 4.227 4.320 -0.005 0.000 0.208 329 K C 2.477 179.161 176.600 0.140 0.000 1.048 329 K CA 1.242 57.598 56.287 0.116 0.000 0.932 329 K CB -0.601 31.955 32.500 0.093 0.000 0.715 329 K HN 0.549 nan 8.250 nan 0.000 0.437 330 Q N 0.891 120.783 119.800 0.154 0.000 2.181 330 Q HA -0.133 4.204 4.340 -0.005 0.000 0.205 330 Q C 1.872 178.043 176.000 0.285 0.000 0.980 330 Q CA 1.642 57.559 55.803 0.189 0.000 0.862 330 Q CB -0.096 28.735 28.738 0.154 0.000 0.905 330 Q HN 0.252 nan 8.270 nan 0.000 0.429 331 A N 0.952 123.951 122.820 0.297 0.000 1.872 331 A HA -0.196 4.121 4.320 -0.005 0.000 0.214 331 A C 1.948 179.720 177.584 0.314 0.000 1.187 331 A CA 1.345 53.629 52.037 0.412 0.000 0.614 331 A CB -0.654 18.416 19.000 0.117 0.000 0.826 331 A HN 0.636 nan 8.150 nan 0.000 0.442 332 E N -0.028 120.264 120.200 0.153 0.000 2.058 332 E HA -0.257 4.090 4.350 -0.005 0.000 0.194 332 E C 2.089 178.761 176.600 0.120 0.000 0.997 332 E CA 1.604 58.059 56.400 0.091 0.000 0.801 332 E CB -0.135 29.605 29.700 0.067 0.000 0.746 332 E HN 0.599 nan 8.360 nan 0.000 0.450 333 K N -0.231 120.267 120.400 0.163 0.000 2.026 333 K HA -0.203 4.115 4.320 -0.005 0.000 0.208 333 K C 1.990 178.707 176.600 0.196 0.000 1.048 333 K CA 1.525 57.901 56.287 0.149 0.000 0.929 333 K CB -0.386 32.208 32.500 0.156 0.000 0.713 333 K HN 0.228 nan 8.250 nan 0.000 0.439 334 W N 1.766 123.130 121.300 0.106 0.000 2.332 334 W HA -0.179 4.479 4.660 -0.003 0.000 0.321 334 W C 1.638 178.191 176.519 0.057 0.000 1.219 334 W CA 1.735 59.160 57.345 0.135 0.000 1.277 334 W CB -0.528 29.104 29.460 0.286 0.000 1.161 334 W HN 0.016 nan 8.180 nan 0.000 0.476 335 I N 0.796 121.372 120.570 0.010 0.000 2.361 335 I HA -0.330 3.837 4.170 -0.005 0.000 0.251 335 I C 2.617 178.532 176.117 -0.336 0.000 1.133 335 I CA 1.810 62.937 61.300 -0.288 0.000 1.413 335 I CB -0.748 37.237 38.000 -0.024 0.000 1.073 335 I HN 0.043 nan 8.210 nan 0.000 0.424 336 K N 1.102 121.412 120.400 -0.149 0.000 2.026 336 K HA -0.221 4.096 4.320 -0.005 0.000 0.208 336 K C 1.523 178.015 176.600 -0.181 0.000 1.048 336 K CA 1.943 58.154 56.287 -0.127 0.000 0.929 336 K CB -0.087 32.389 32.500 -0.041 0.000 0.713 336 K HN 0.211 nan 8.250 nan 0.000 0.439 337 D N 0.631 120.929 120.400 -0.170 0.000 2.264 337 D HA -0.103 4.535 4.640 -0.005 0.000 0.208 337 D C 1.143 177.269 176.300 -0.290 0.000 0.966 337 D CA 1.048 54.947 54.000 -0.169 0.000 0.864 337 D CB -0.251 40.503 40.800 -0.077 0.000 0.933 337 D HN 0.368 nan 8.370 nan 0.000 0.499 338 N N -0.508 117.865 118.700 -0.545 0.000 2.373 338 N HA 0.110 4.847 4.740 -0.005 0.000 0.181 338 N C 1.248 176.417 175.510 -0.569 0.000 1.082 338 N CA 0.154 52.785 53.050 -0.699 0.000 0.885 338 N CB 0.366 37.987 38.487 -1.442 0.000 0.977 338 N HN 0.123 nan 8.380 nan 0.000 0.462 339 L N -0.115 120.837 121.223 -0.451 0.000 2.640 339 L HA 0.193 4.530 4.340 -0.005 0.000 0.230 339 L C 0.593 177.362 176.870 -0.169 0.000 1.123 339 L CA -0.108 54.565 54.840 -0.279 0.000 0.900 339 L CB 0.057 41.987 42.059 -0.214 0.000 1.146 339 L HN 0.090 nan 8.230 nan 0.000 0.484 340 K N 1.570 121.873 120.400 -0.161 0.000 2.298 340 K HA -0.012 4.305 4.320 -0.005 0.000 0.280 340 K C -0.284 176.269 176.600 -0.079 0.000 1.032 340 K CA -0.054 56.174 56.287 -0.099 0.000 0.958 340 K CB 0.448 32.895 32.500 -0.088 0.000 0.978 340 K HN 0.067 nan 8.250 nan 0.000 0.472 341 D N 1.879 122.251 120.400 -0.048 0.000 2.705 341 D HA -0.163 4.474 4.640 -0.005 0.000 0.240 341 D C -1.015 175.273 176.300 -0.020 0.000 1.137 341 D CA 1.317 55.301 54.000 -0.028 0.000 0.677 341 D CB -0.651 40.132 40.800 -0.027 0.000 1.049 341 D HN 0.681 nan 8.370 nan 0.000 0.427 342 T N -0.453 114.092 114.554 -0.015 0.000 2.977 342 T HA 0.191 4.538 4.350 -0.005 0.000 0.345 342 T C -0.223 174.494 174.700 0.028 0.000 1.562 342 T CA -0.400 61.709 62.100 0.014 0.000 1.090 342 T CB 1.500 70.347 68.868 -0.034 0.000 1.383 342 T HN -0.025 nan 8.240 nan 0.000 0.484 343 D N 2.816 123.296 120.400 0.133 0.000 2.328 343 D HA 0.082 4.720 4.640 -0.005 0.000 0.221 343 D C 0.852 177.233 176.300 0.134 0.000 1.072 343 D CA -0.327 53.774 54.000 0.169 0.000 0.850 343 D CB -0.092 40.849 40.800 0.235 0.000 0.922 343 D HN 0.322 nan 8.370 nan 0.000 0.516 344 L N 1.816 122.924 121.223 -0.191 0.000 2.477 344 L HA 0.199 4.536 4.340 -0.005 0.000 0.272 344 L C -0.386 176.223 176.870 -0.436 0.000 1.157 344 L CA 0.410 54.725 54.840 -0.875 0.000 0.889 344 L CB 0.050 41.495 42.059 -1.024 0.000 1.158 344 L HN -0.141 nan 8.230 nan 0.000 0.473 345 R N 4.471 124.712 120.500 -0.432 0.000 2.673 345 R HA 0.378 4.715 4.340 -0.005 0.000 0.281 345 R C -1.520 174.535 176.300 -0.407 0.000 0.991 345 R CA -0.678 55.298 56.100 -0.207 0.000 0.896 345 R CB 1.424 31.667 30.300 -0.096 0.000 1.201 345 R HN 0.479 nan 8.270 nan 0.000 0.457 346 Y N 1.302 121.419 120.300 -0.305 0.000 2.342 346 Y HA 0.390 4.936 4.550 -0.006 0.000 0.334 346 Y C -1.193 174.448 175.900 -0.431 0.000 1.067 346 Y CA -1.811 55.972 58.100 -0.529 0.000 1.128 346 Y CB 0.244 38.592 38.460 -0.187 0.000 1.200 346 Y HN 0.403 nan 8.280 nan 0.000 0.464 347 P HA 0.000 nan 4.420 nan 0.000 0.216 347 P CA 0.000 62.982 63.100 -0.196 0.000 0.800 347 P CB 0.000 31.593 31.700 -0.177 0.000 0.726