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 2wyy_1_J DATA FIRST_RESID 2 DATA SEQUENCE SVTVKRIIDN TVIVPKLPAN EDPVEYPADY FRKSKEIPLY INTTKSLSDL DATA SEQUENCE RGYVYQGLKS GNVSIIHVNS YLYGALKDIR GKLDKDWSSF GINIGKAGDT DATA SEQUENCE IGIFDLVSLK ALDGVLPDGV SDASRTSADD KWLPLYLLGL YRVGRTQMPE DATA SEQUENCE YRKKLMDGLT NQCKMINEQF EPLVPEGRDI FDVWGNDSNY TKIVAAVDMF DATA SEQUENCE FHMFKKHECA SFRYGTIVSR FKDCAALATF GHLCKITGMS TEDVTTWILN DATA SEQUENCE REVADEMVQM MLPGQEIDKA DSYMPYLIDF GLSSKSPYSS VKNPAFHFWG DATA SEQUENCE QLTALLLRST RARNARQPDD IEYTSLTTAG LLYAYAVGSS ADLAQQFCVG DATA SEQUENCE DNKYTPXXXX XXXTTNAPPQ GRDVVEWLGW FEDQNRKPTP DMMQYAKRAV DATA SEQUENCE MSLQGLREKT IGKYAKSEFD K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 3 V N 1.455 121.368 119.914 -0.003 0.000 2.273 3 V HA 0.019 4.139 4.120 0.000 0.000 0.242 3 V C 1.194 177.287 176.094 -0.002 0.000 1.035 3 V CA 1.619 63.917 62.300 -0.003 0.000 1.013 3 V CB -0.157 31.665 31.823 -0.002 0.000 0.652 3 V HN 0.470 nan 8.190 nan 0.000 0.452 4 T N 1.277 115.830 114.554 -0.002 0.000 2.806 4 T HA 0.534 4.884 4.350 0.000 0.000 0.290 4 T C -0.511 174.188 174.700 -0.002 0.000 0.966 4 T CA -0.011 62.088 62.100 -0.002 0.000 1.060 4 T CB 1.642 70.509 68.868 -0.002 0.000 0.927 4 T HN 0.031 nan 8.240 nan 0.000 0.485 5 V N 4.604 124.517 119.914 -0.002 0.000 2.680 5 V HA 0.654 4.774 4.120 0.000 0.000 0.309 5 V C -0.336 175.757 176.094 -0.001 0.000 1.052 5 V CA -0.989 61.310 62.300 -0.002 0.000 0.908 5 V CB 1.967 33.788 31.823 -0.002 0.000 1.001 5 V HN 0.904 nan 8.190 nan 0.000 0.431 6 K N 2.317 122.716 120.400 -0.001 0.000 2.469 6 K HA 0.787 5.107 4.320 0.000 0.000 0.254 6 K C -0.916 175.683 176.600 -0.001 0.000 0.939 6 K CA -1.169 55.117 56.287 -0.001 0.000 0.812 6 K CB 2.451 34.951 32.500 -0.001 0.000 1.301 6 K HN 0.401 nan 8.250 nan 0.000 0.433 7 R N 2.209 122.708 120.500 -0.001 0.000 2.401 7 R HA 0.111 4.451 4.340 0.000 0.000 0.299 7 R C 1.022 177.321 176.300 -0.001 0.000 1.064 7 R CA -0.137 55.963 56.100 -0.001 0.000 1.000 7 R CB 0.205 30.505 30.300 -0.001 0.000 0.973 7 R HN 0.928 nan 8.270 nan 0.000 0.438 8 I N 2.575 123.144 120.570 -0.001 0.000 2.716 8 I HA 0.049 4.220 4.170 0.000 0.000 0.259 8 I C 1.254 177.370 176.117 -0.000 0.000 1.172 8 I CA 0.769 62.068 61.300 -0.000 0.000 1.478 8 I CB -0.039 37.960 38.000 -0.000 0.000 1.104 8 I HN 0.617 nan 8.210 nan 0.000 0.439 9 I N 2.903 123.473 120.570 -0.000 0.000 2.439 9 I HA -0.198 3.972 4.170 0.000 0.000 0.251 9 I C 1.594 177.711 176.117 -0.000 0.000 1.139 9 I CA 1.769 63.068 61.300 -0.000 0.000 1.438 9 I CB -0.359 37.641 38.000 -0.000 0.000 1.085 9 I HN 0.604 nan 8.210 nan 0.000 0.427 10 D N -2.076 118.324 120.400 -0.000 0.000 2.498 10 D HA 0.034 4.674 4.640 0.000 0.000 0.223 10 D C -0.197 176.103 176.300 -0.001 0.000 1.125 10 D CA 0.044 54.044 54.000 -0.001 0.000 0.835 10 D CB -0.333 40.467 40.800 -0.001 0.000 1.086 10 D HN 0.195 nan 8.370 nan 0.000 0.510 11 N N 0.843 119.543 118.700 -0.001 0.000 2.791 11 N HA -0.110 4.630 4.740 0.000 0.000 0.250 11 N C -0.695 174.815 175.510 -0.001 0.000 1.082 11 N CA 1.269 54.319 53.050 -0.001 0.000 0.680 11 N CB -2.347 36.140 38.487 -0.001 0.000 0.918 11 N HN 0.637 nan 8.380 nan 0.000 0.555 12 T N -4.113 110.441 114.554 -0.001 0.000 2.926 12 T HA 0.763 5.113 4.350 0.000 0.000 0.289 12 T C 0.108 174.808 174.700 -0.001 0.000 1.054 12 T CA -0.842 61.258 62.100 -0.001 0.000 1.015 12 T CB 2.556 71.424 68.868 -0.001 0.000 1.167 12 T HN -0.037 nan 8.240 nan 0.000 0.526 13 V N 1.712 121.625 119.914 -0.001 0.000 2.394 13 V HA 0.546 4.666 4.120 0.000 0.000 0.282 13 V C -0.079 176.014 176.094 -0.001 0.000 1.031 13 V CA -0.900 61.399 62.300 -0.001 0.000 0.881 13 V CB 1.035 32.857 31.823 -0.001 0.000 0.982 13 V HN 0.930 nan 8.190 nan 0.000 0.451 14 I N 4.570 125.139 120.570 -0.001 0.000 2.493 14 I HA 0.562 4.732 4.170 0.000 0.000 0.298 14 I C -0.705 175.411 176.117 -0.002 0.000 0.998 14 I CA -0.640 60.660 61.300 -0.001 0.000 1.137 14 I CB 1.919 39.919 38.000 -0.001 0.000 1.310 14 I HN 0.416 nan 8.210 nan 0.000 0.445 15 V N 8.144 128.057 119.914 -0.002 0.000 2.275 15 V HA 0.333 4.453 4.120 0.000 0.000 0.272 15 V C -2.190 173.902 176.094 -0.002 0.000 1.028 15 V CA -1.555 60.744 62.300 -0.002 0.000 0.810 15 V CB 0.392 32.214 31.823 -0.002 0.000 1.043 15 V HN 0.658 nan 8.190 nan 0.000 0.453 16 P HA 0.193 nan 4.420 nan 0.000 0.261 16 P C -0.520 176.778 177.300 -0.003 0.000 1.183 16 P CA 0.207 63.305 63.100 -0.003 0.000 0.761 16 P CB 0.147 31.845 31.700 -0.003 0.000 0.785 17 K N 3.253 123.651 120.400 -0.003 0.000 2.565 17 K HA 0.513 4.833 4.320 0.000 0.000 0.251 17 K C -0.872 175.726 176.600 -0.004 0.000 0.956 17 K CA -0.996 55.289 56.287 -0.003 0.000 0.809 17 K CB 1.270 33.768 32.500 -0.003 0.000 1.267 17 K HN 0.343 nan 8.250 nan 0.000 0.438 18 L N -0.274 120.947 121.223 -0.004 0.000 2.344 18 L HA 0.711 5.051 4.340 0.000 0.000 0.272 18 L C -2.352 174.516 176.870 -0.005 0.000 1.035 18 L CA -2.023 52.814 54.840 -0.005 0.000 0.807 18 L CB 0.621 42.676 42.059 -0.006 0.000 1.237 18 L HN 0.382 nan 8.230 nan 0.000 0.442 19 P HA 0.231 nan 4.420 nan 0.000 0.269 19 P C -0.438 176.858 177.300 -0.005 0.000 1.252 19 P CA -0.034 63.064 63.100 -0.004 0.000 0.780 19 P CB 0.900 32.598 31.700 -0.004 0.000 0.829 20 A N 3.857 126.674 122.820 -0.005 0.000 2.548 20 A HA -0.003 4.317 4.320 0.000 0.000 0.247 20 A C 0.327 177.906 177.584 -0.008 0.000 1.067 20 A CA -0.139 51.894 52.037 -0.007 0.000 0.757 20 A CB -0.551 18.446 19.000 -0.005 0.000 0.996 20 A HN 0.573 nan 8.150 nan 0.000 0.504 21 N N 3.227 121.921 118.700 -0.010 0.000 2.454 21 N HA 0.297 5.037 4.740 0.000 0.000 0.285 21 N C 0.307 175.810 175.510 -0.012 0.000 1.233 21 N CA 0.708 53.751 53.050 -0.011 0.000 1.036 21 N CB -0.064 38.416 38.487 -0.013 0.000 1.423 21 N HN 0.828 nan 8.380 nan 0.000 0.495 22 E N -0.116 120.079 120.200 -0.009 0.000 3.213 22 E HA -0.284 4.066 4.350 0.000 0.000 0.374 22 E C -0.434 176.160 176.600 -0.009 0.000 1.500 22 E CA 1.955 58.350 56.400 -0.008 0.000 1.497 22 E CB -0.675 29.021 29.700 -0.008 0.000 1.692 22 E HN 0.766 nan 8.360 nan 0.000 0.494 23 D N 1.485 121.878 120.400 -0.012 0.000 2.283 23 D HA 0.275 4.915 4.640 0.000 0.000 0.248 23 D C -1.965 174.322 176.300 -0.022 0.000 1.072 23 D CA -1.164 52.828 54.000 -0.013 0.000 0.929 23 D CB 1.313 42.106 40.800 -0.011 0.000 1.182 23 D HN -0.001 nan 8.370 nan 0.000 0.433 24 P HA -0.128 nan 4.420 nan 0.000 0.201 24 P C 1.127 178.389 177.300 -0.064 0.000 0.995 24 P CA 1.019 64.105 63.100 -0.024 0.000 0.866 24 P CB 0.183 31.885 31.700 0.004 0.000 0.652 25 V N -5.826 114.039 119.914 -0.083 0.000 3.426 25 V HA 0.305 4.425 4.120 0.000 0.000 0.279 25 V C 1.327 177.263 176.094 -0.264 0.000 1.544 25 V CA 0.649 62.810 62.300 -0.232 0.000 1.017 25 V CB 0.053 31.649 31.823 -0.379 0.000 0.821 25 V HN 0.188 nan 8.190 nan 0.000 0.432 26 E N 0.307 120.467 120.200 -0.067 0.000 4.474 26 E HA -0.352 3.998 4.350 0.000 0.000 0.187 26 E C 0.042 176.725 176.600 0.138 0.000 1.300 26 E CA 2.341 58.750 56.400 0.016 0.000 2.301 26 E CB -1.226 28.462 29.700 -0.020 0.000 1.864 26 E HN 0.831 nan 8.360 nan 0.000 0.361 27 Y N -2.919 117.376 120.300 -0.008 0.000 2.526 27 Y HA -0.238 4.312 4.550 0.000 0.000 0.022 27 Y C -1.700 174.211 175.900 0.019 0.000 1.721 27 Y CA 0.475 58.598 58.100 0.038 0.000 1.405 27 Y CB -0.937 37.561 38.460 0.062 0.000 2.052 27 Y HN 0.197 nan 8.280 nan 0.000 0.257 28 P HA -0.262 nan 4.420 nan 0.000 0.215 28 P C 1.329 178.490 177.300 -0.232 0.000 1.157 28 P CA 2.728 65.779 63.100 -0.081 0.000 0.868 28 P CB -0.204 31.507 31.700 0.018 0.000 0.788 29 A N 0.664 123.483 122.820 -0.003 0.000 1.883 29 A HA -0.218 4.102 4.320 0.000 0.000 0.217 29 A C 1.816 179.485 177.584 0.142 0.000 1.186 29 A CA 2.368 54.488 52.037 0.138 0.000 0.624 29 A CB -1.752 17.480 19.000 0.385 0.000 0.822 29 A HN 0.118 nan 8.150 nan 0.000 0.444 30 D N -2.353 118.126 120.400 0.132 0.000 2.403 30 D HA -0.067 4.573 4.640 0.000 0.000 0.227 30 D C 1.243 177.576 176.300 0.055 0.000 0.995 30 D CA 0.917 54.976 54.000 0.098 0.000 0.928 30 D CB -0.193 40.677 40.800 0.116 0.000 0.887 30 D HN 0.719 nan 8.370 nan 0.000 0.529 31 Y N -0.341 119.858 120.300 -0.168 0.000 2.230 31 Y HA 0.015 4.565 4.550 0.000 0.000 0.294 31 Y C 1.270 176.974 175.900 -0.326 0.000 1.120 31 Y CA 0.882 58.790 58.100 -0.320 0.000 1.129 31 Y CB -0.310 37.819 38.460 -0.552 0.000 1.040 31 Y HN -0.146 nan 8.280 nan 0.000 0.519 32 F N 0.845 120.822 119.950 0.045 0.000 2.722 32 F HA 0.044 4.571 4.527 0.000 0.000 0.298 32 F C 2.304 178.060 175.800 -0.073 0.000 1.175 32 F CA 0.862 58.833 58.000 -0.049 0.000 1.462 32 F CB -0.513 38.512 39.000 0.041 0.000 1.111 32 F HN 0.021 nan 8.300 nan 0.000 0.592 33 R N -0.060 120.472 120.500 0.054 0.000 2.193 33 R HA -0.074 4.266 4.340 0.000 0.000 0.213 33 R C 1.603 177.874 176.300 -0.048 0.000 1.055 33 R CA 0.967 57.082 56.100 0.025 0.000 0.995 33 R CB 0.153 30.469 30.300 0.027 0.000 0.893 33 R HN 0.055 nan 8.270 nan 0.000 0.459 34 K N -1.360 118.949 120.400 -0.152 0.000 2.240 34 K HA 0.174 4.494 4.320 0.000 0.000 0.202 34 K C 0.362 176.838 176.600 -0.207 0.000 1.053 34 K CA 0.336 56.513 56.287 -0.184 0.000 0.973 34 K CB 0.599 32.958 32.500 -0.235 0.000 0.924 34 K HN -0.115 nan 8.250 nan 0.000 0.477 35 S N -0.395 115.106 115.700 -0.332 0.000 2.536 35 S HA 0.405 4.875 4.470 0.000 0.000 0.298 35 S C 0.072 174.621 174.600 -0.085 0.000 1.083 35 S CA -0.609 57.440 58.200 -0.253 0.000 0.995 35 S CB 1.435 64.405 63.200 -0.383 0.000 1.058 35 S HN 0.002 nan 8.310 nan 0.000 0.488 36 K N 1.480 121.875 120.400 -0.009 0.000 2.361 36 K HA 0.250 4.570 4.320 0.000 0.000 0.194 36 K C 0.390 177.039 176.600 0.081 0.000 1.032 36 K CA 0.288 56.616 56.287 0.068 0.000 1.048 36 K CB 0.272 32.784 32.500 0.021 0.000 0.842 36 K HN 0.787 nan 8.250 nan 0.000 0.526 37 E N 0.218 120.441 120.200 0.040 0.000 2.320 37 E HA 0.299 4.649 4.350 0.000 0.000 0.264 37 E C -0.704 175.908 176.600 0.020 0.000 0.923 37 E CA -1.127 55.277 56.400 0.008 0.000 0.796 37 E CB 1.475 31.149 29.700 -0.044 0.000 1.262 37 E HN 0.104 nan 8.360 nan 0.000 0.428 38 I N -1.932 118.599 120.570 -0.064 0.000 2.359 38 I HA 0.419 4.589 4.170 0.000 0.000 0.284 38 I C -2.626 173.401 176.117 -0.150 0.000 1.018 38 I CA -2.839 58.400 61.300 -0.101 0.000 1.173 38 I CB 1.165 39.005 38.000 -0.266 0.000 1.326 38 I HN 0.163 nan 8.210 nan 0.000 0.462 39 P HA 0.146 nan 4.420 nan 0.000 0.265 39 P C -0.756 176.293 177.300 -0.418 0.000 1.222 39 P CA 0.107 62.973 63.100 -0.390 0.000 0.767 39 P CB 0.639 32.098 31.700 -0.401 0.000 0.801 40 L N 5.361 126.325 121.223 -0.432 0.000 2.283 40 L HA 0.335 4.675 4.340 0.000 0.000 0.281 40 L C -0.640 175.998 176.870 -0.386 0.000 1.033 40 L CA -0.929 53.735 54.840 -0.293 0.000 0.848 40 L CB 0.278 42.240 42.059 -0.162 0.000 1.226 40 L HN 0.347 nan 8.230 nan 0.000 0.429 41 Y N 5.332 125.574 120.300 -0.097 0.000 2.636 41 Y HA 0.226 4.776 4.550 0.000 0.000 0.341 41 Y C 0.313 176.122 175.900 -0.150 0.000 1.169 41 Y CA -0.292 57.740 58.100 -0.115 0.000 1.498 41 Y CB -0.129 38.285 38.460 -0.075 0.000 1.362 41 Y HN 0.415 nan 8.280 nan 0.000 0.494 42 I N 3.214 123.702 120.570 -0.137 0.000 2.294 42 I HA 0.107 4.277 4.170 0.000 0.000 0.295 42 I C 0.759 176.800 176.117 -0.127 0.000 1.098 42 I CA -0.010 61.164 61.300 -0.210 0.000 1.277 42 I CB 0.337 38.030 38.000 -0.511 0.000 1.434 42 I HN 0.532 nan 8.210 nan 0.000 0.498 43 N N 3.105 121.766 118.700 -0.065 0.000 2.006 43 N HA -0.111 4.629 4.740 0.000 0.000 0.196 43 N C 0.663 176.142 175.510 -0.051 0.000 1.070 43 N CA 1.492 54.513 53.050 -0.048 0.000 0.859 43 N CB -0.398 38.056 38.487 -0.055 0.000 1.060 43 N HN 0.640 nan 8.380 nan 0.000 0.424 44 T N -1.181 113.349 114.554 -0.040 0.000 2.832 44 T HA 0.432 4.782 4.350 0.000 0.000 0.296 44 T C 0.125 174.821 174.700 -0.006 0.000 0.968 44 T CA -0.680 61.411 62.100 -0.015 0.000 1.107 44 T CB 0.994 69.867 68.868 0.008 0.000 0.916 44 T HN 0.322 nan 8.240 nan 0.000 0.517 45 T N -0.013 114.540 114.554 -0.001 0.000 3.444 45 T HA 0.517 4.867 4.350 0.000 0.000 0.265 45 T C -0.654 174.066 174.700 0.033 0.000 1.537 45 T CA -1.036 61.072 62.100 0.014 0.000 1.530 45 T CB -0.436 68.427 68.868 -0.009 0.000 0.958 45 T HN 0.563 nan 8.240 nan 0.000 0.684 46 K N 0.886 121.318 120.400 0.054 0.000 2.545 46 K HA 0.668 4.988 4.320 0.000 0.000 0.252 46 K C -0.475 176.176 176.600 0.084 0.000 0.948 46 K CA -0.542 55.781 56.287 0.061 0.000 0.827 46 K CB 1.779 34.317 32.500 0.064 0.000 1.128 46 K HN 0.268 nan 8.250 nan 0.000 0.429 47 S N 2.527 118.264 115.700 0.061 0.000 3.312 47 S HA -0.111 4.359 4.470 0.000 0.000 0.667 47 S C 0.503 175.141 174.600 0.063 0.000 0.777 47 S CA -0.107 58.125 58.200 0.053 0.000 1.365 47 S CB -0.379 62.853 63.200 0.054 0.000 1.146 47 S HN 0.520 nan 8.310 nan 0.000 0.726 48 L N 2.302 123.549 121.223 0.040 0.000 2.307 48 L HA 0.095 4.435 4.340 0.000 0.000 0.211 48 L C 2.459 179.359 176.870 0.050 0.000 1.099 48 L CA 1.780 56.648 54.840 0.046 0.000 0.816 48 L CB -1.741 40.320 42.059 0.003 0.000 0.952 48 L HN 0.792 nan 8.230 nan 0.000 0.455 49 S N 0.060 115.768 115.700 0.013 0.000 2.387 49 S HA -0.144 4.326 4.470 0.000 0.000 0.226 49 S C 1.524 176.089 174.600 -0.058 0.000 1.026 49 S CA 1.141 59.334 58.200 -0.011 0.000 0.972 49 S CB 0.015 63.200 63.200 -0.024 0.000 0.814 49 S HN 0.361 nan 8.310 nan 0.000 0.477 50 D N 1.400 121.750 120.400 -0.083 0.000 2.144 50 D HA -0.015 4.625 4.640 0.000 0.000 0.200 50 D C 1.888 178.000 176.300 -0.314 0.000 0.978 50 D CA 0.754 54.612 54.000 -0.236 0.000 0.833 50 D CB -0.396 40.291 40.800 -0.189 0.000 0.961 50 D HN 0.379 nan 8.370 nan 0.000 0.470 51 L N 0.359 121.569 121.223 -0.022 0.000 2.131 51 L HA -0.103 4.237 4.340 0.000 0.000 0.210 51 L C 2.582 179.447 176.870 -0.008 0.000 1.092 51 L CA 0.764 55.672 54.840 0.112 0.000 0.759 51 L CB -0.198 42.005 42.059 0.240 0.000 0.903 51 L HN -0.034 nan 8.230 nan 0.000 0.435 52 R N 0.152 120.642 120.500 -0.017 0.000 2.103 52 R HA -0.180 4.160 4.340 0.000 0.000 0.242 52 R C 2.153 178.339 176.300 -0.191 0.000 1.142 52 R CA 1.721 57.723 56.100 -0.162 0.000 0.960 52 R CB -0.477 29.795 30.300 -0.048 0.000 0.858 52 R HN 0.423 nan 8.270 nan 0.000 0.439 53 G N -0.898 107.797 108.800 -0.175 0.000 2.421 53 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 53 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 53 G C 0.932 175.790 174.900 -0.071 0.000 1.143 53 G CA 0.253 45.273 45.100 -0.133 0.000 0.784 53 G HN 0.285 nan 8.290 nan 0.000 0.541 54 Y N 1.085 121.296 120.300 -0.148 0.000 2.224 54 Y HA -0.126 4.424 4.550 0.000 0.000 0.289 54 Y C 3.074 178.833 175.900 -0.234 0.000 1.146 54 Y CA 0.889 58.829 58.100 -0.267 0.000 1.182 54 Y CB -0.723 37.377 38.460 -0.601 0.000 0.983 54 Y HN 0.162 nan 8.280 nan 0.000 0.524 55 V N -2.784 117.097 119.914 -0.054 0.000 2.535 55 V HA -0.206 3.914 4.120 0.000 0.000 0.246 55 V C 1.998 178.092 176.094 -0.001 0.000 1.045 55 V CA 1.326 63.590 62.300 -0.059 0.000 1.058 55 V CB -1.418 30.295 31.823 -0.183 0.000 0.689 55 V HN 0.319 nan 8.190 nan 0.000 0.461 56 Y N 1.446 121.667 120.300 -0.132 0.000 2.114 56 Y HA -0.241 4.309 4.550 0.000 0.000 0.284 56 Y C 2.819 178.714 175.900 -0.009 0.000 1.143 56 Y CA 2.546 60.598 58.100 -0.080 0.000 1.135 56 Y CB -0.138 38.264 38.460 -0.096 0.000 0.980 56 Y HN 0.251 nan 8.280 nan 0.000 0.499 57 Q N -0.415 119.424 119.800 0.065 0.000 2.224 57 Q HA -0.044 4.296 4.340 0.000 0.000 0.203 57 Q C 2.377 178.377 176.000 0.001 0.000 0.970 57 Q CA 1.381 57.193 55.803 0.015 0.000 0.865 57 Q CB -0.493 28.298 28.738 0.089 0.000 0.922 57 Q HN 0.632 nan 8.270 nan 0.000 0.445 58 G N -0.027 108.792 108.800 0.031 0.000 2.404 58 G HA2 -0.202 3.758 3.960 0.000 0.000 0.215 58 G HA3 -0.202 3.758 3.960 0.000 0.000 0.215 58 G C 1.244 176.172 174.900 0.046 0.000 1.174 58 G CA 0.443 45.577 45.100 0.056 0.000 0.780 58 G HN 0.269 nan 8.290 nan 0.000 0.537 59 L N 0.096 121.336 121.223 0.029 0.000 2.131 59 L HA 0.030 4.370 4.340 0.000 0.000 0.210 59 L C 1.394 178.248 176.870 -0.027 0.000 1.092 59 L CA 0.654 55.516 54.840 0.037 0.000 0.759 59 L CB -0.143 41.952 42.059 0.059 0.000 0.903 59 L HN 0.067 nan 8.230 nan 0.000 0.435 60 K N 1.310 121.644 120.400 -0.110 0.000 2.146 60 K HA 0.102 4.422 4.320 0.000 0.000 0.220 60 K C -0.163 176.419 176.600 -0.030 0.000 1.227 60 K CA 0.002 56.221 56.287 -0.113 0.000 1.185 60 K CB -0.285 32.096 32.500 -0.200 0.000 1.333 60 K HN 0.113 nan 8.250 nan 0.000 0.242 61 S N 0.048 115.751 115.700 0.005 0.000 3.232 61 S HA -0.083 4.387 4.470 0.000 0.000 0.706 61 S C 0.160 174.775 174.600 0.024 0.000 0.765 61 S CA 0.478 58.692 58.200 0.024 0.000 1.402 61 S CB -0.638 62.577 63.200 0.025 0.000 1.062 61 S HN 1.044 nan 8.310 nan 0.000 0.744 62 G N 2.477 111.295 108.800 0.030 0.000 2.339 62 G HA2 0.327 4.287 3.960 0.000 0.000 0.275 62 G HA3 0.327 4.287 3.960 0.000 0.000 0.275 62 G C -1.525 173.402 174.900 0.045 0.000 1.323 62 G CA -0.300 44.819 45.100 0.033 0.000 0.927 62 G HN 1.167 nan 8.290 nan 0.000 0.486 63 N N 0.329 119.059 118.700 0.051 0.000 2.817 63 N HA 0.375 5.115 4.740 0.000 0.000 0.234 63 N C -0.222 175.351 175.510 0.105 0.000 1.066 63 N CA -0.315 52.776 53.050 0.069 0.000 0.926 63 N CB 1.637 40.151 38.487 0.045 0.000 1.176 63 N HN 0.825 nan 8.380 nan 0.000 0.506 64 V N 1.738 121.743 119.914 0.153 0.000 2.572 64 V HA 0.113 4.233 4.120 0.000 0.000 0.291 64 V C 0.545 176.769 176.094 0.217 0.000 1.039 64 V CA -0.259 62.159 62.300 0.196 0.000 1.055 64 V CB 0.750 32.709 31.823 0.226 0.000 0.969 64 V HN 0.774 nan 8.190 nan 0.000 0.482 65 S N 5.246 121.054 115.700 0.180 0.000 2.533 65 S HA 0.076 4.546 4.470 0.000 0.000 0.282 65 S C 0.901 175.515 174.600 0.024 0.000 1.304 65 S CA -0.042 58.202 58.200 0.073 0.000 1.063 65 S CB 0.624 63.768 63.200 -0.093 0.000 0.881 65 S HN 0.842 nan 8.310 nan 0.000 0.493 66 I N 6.317 126.865 120.570 -0.037 0.000 2.394 66 I HA -0.052 4.118 4.170 0.000 0.000 0.251 66 I C 1.690 177.694 176.117 -0.188 0.000 1.136 66 I CA 1.334 62.478 61.300 -0.260 0.000 1.425 66 I CB -0.300 37.574 38.000 -0.209 0.000 1.079 66 I HN 0.853 nan 8.210 nan 0.000 0.425 67 I N -0.245 120.253 120.570 -0.120 0.000 2.286 67 I HA -0.350 3.820 4.170 0.000 0.000 0.248 67 I C 2.376 178.457 176.117 -0.059 0.000 1.115 67 I CA 1.603 62.838 61.300 -0.108 0.000 1.392 67 I CB -0.657 37.253 38.000 -0.149 0.000 1.065 67 I HN 0.332 nan 8.210 nan 0.000 0.418 68 H N -0.011 119.017 119.070 -0.070 0.000 2.267 68 H HA -0.189 4.367 4.556 0.000 0.000 0.297 68 H C 2.383 177.710 175.328 -0.002 0.000 1.080 68 H CA 2.100 58.130 56.048 -0.030 0.000 1.278 68 H CB -0.054 29.690 29.762 -0.031 0.000 1.365 68 H HN 0.266 nan 8.280 nan 0.000 0.489 69 V N -0.704 119.244 119.914 0.057 0.000 2.490 69 V HA -0.236 3.884 4.120 0.000 0.000 0.250 69 V C 1.598 177.726 176.094 0.056 0.000 1.061 69 V CA 2.054 64.353 62.300 -0.001 0.000 1.064 69 V CB -0.547 31.107 31.823 -0.282 0.000 0.670 69 V HN 0.442 nan 8.190 nan 0.000 0.461 70 N N 0.851 119.547 118.700 -0.006 0.000 2.084 70 N HA -0.153 4.587 4.740 0.000 0.000 0.190 70 N C 2.097 177.629 175.510 0.037 0.000 1.030 70 N CA 1.830 54.890 53.050 0.017 0.000 0.849 70 N CB -0.233 38.247 38.487 -0.012 0.000 1.012 70 N HN 0.520 nan 8.380 nan 0.000 0.423 71 S N 0.377 116.113 115.700 0.059 0.000 2.382 71 S HA -0.159 4.311 4.470 0.000 0.000 0.228 71 S C 1.706 176.375 174.600 0.116 0.000 1.027 71 S CA 0.842 59.089 58.200 0.079 0.000 0.991 71 S CB -0.363 62.903 63.200 0.109 0.000 0.823 71 S HN 0.436 nan 8.310 nan 0.000 0.469 72 Y N 1.951 122.272 120.300 0.034 0.000 2.089 72 Y HA -0.111 4.439 4.550 0.000 0.000 0.282 72 Y C 1.970 177.867 175.900 -0.005 0.000 1.139 72 Y CA 1.454 59.560 58.100 0.009 0.000 1.123 72 Y CB -0.429 38.024 38.460 -0.011 0.000 0.980 72 Y HN 0.109 nan 8.280 nan 0.000 0.493 73 L N -0.713 120.444 121.223 -0.111 0.000 2.042 73 L HA -0.282 4.058 4.340 0.000 0.000 0.210 73 L C 2.389 179.190 176.870 -0.114 0.000 1.076 73 L CA 1.949 56.684 54.840 -0.174 0.000 0.749 73 L CB -0.797 41.273 42.059 0.019 0.000 0.893 73 L HN 0.404 nan 8.230 nan 0.000 0.432 74 Y N 0.326 120.485 120.300 -0.235 0.000 2.224 74 Y HA -0.199 4.351 4.550 0.000 0.000 0.289 74 Y C 2.253 177.956 175.900 -0.329 0.000 1.146 74 Y CA 1.574 59.391 58.100 -0.472 0.000 1.182 74 Y CB -0.273 37.834 38.460 -0.588 0.000 0.983 74 Y HN 0.092 nan 8.280 nan 0.000 0.524 75 G N -0.607 108.019 108.800 -0.291 0.000 2.394 75 G HA2 -0.161 3.799 3.960 0.000 0.000 0.215 75 G HA3 -0.161 3.799 3.960 0.000 0.000 0.215 75 G C 1.709 176.408 174.900 -0.335 0.000 1.165 75 G CA 0.635 45.553 45.100 -0.302 0.000 0.784 75 G HN 0.533 nan 8.290 nan 0.000 0.535 76 A N 0.275 122.813 122.820 -0.469 0.000 1.970 76 A HA 0.313 4.633 4.320 0.000 0.000 0.216 76 A C 2.036 179.490 177.584 -0.217 0.000 1.170 76 A CA 0.592 52.376 52.037 -0.421 0.000 0.645 76 A CB -0.171 18.371 19.000 -0.763 0.000 0.816 76 A HN 0.315 nan 8.150 nan 0.000 0.447 77 L N -1.037 120.090 121.223 -0.159 0.000 2.685 77 L HA 0.198 4.538 4.340 0.000 0.000 0.233 77 L C 1.393 178.266 176.870 0.005 0.000 1.173 77 L CA 0.054 54.866 54.840 -0.046 0.000 0.961 77 L CB -0.033 42.005 42.059 -0.034 0.000 1.217 77 L HN 0.188 nan 8.230 nan 0.000 0.478 78 K N 1.440 121.787 120.400 -0.089 0.000 2.630 78 K HA -0.039 4.281 4.320 0.000 0.000 0.204 78 K C 0.183 176.705 176.600 -0.130 0.000 1.024 78 K CA -0.123 56.071 56.287 -0.155 0.000 1.157 78 K CB -0.110 32.172 32.500 -0.365 0.000 0.899 78 K HN 0.346 nan 8.250 nan 0.000 0.501 79 D N 0.819 121.148 120.400 -0.120 0.000 2.363 79 D HA -0.114 4.526 4.640 0.000 0.000 0.263 79 D C 0.207 176.411 176.300 -0.160 0.000 1.258 79 D CA 0.104 54.046 54.000 -0.097 0.000 0.907 79 D CB 0.834 41.617 40.800 -0.027 0.000 1.107 79 D HN 0.151 nan 8.370 nan 0.000 0.495 80 I N 2.571 123.082 120.570 -0.098 0.000 3.525 80 I HA 0.023 4.193 4.170 0.000 0.000 0.311 80 I C 0.674 176.759 176.117 -0.054 0.000 1.329 80 I CA -0.416 60.830 61.300 -0.091 0.000 1.382 80 I CB -0.479 37.491 38.000 -0.051 0.000 1.328 80 I HN 0.188 nan 8.210 nan 0.000 0.493 81 R N 1.278 121.744 120.500 -0.057 0.000 2.531 81 R HA 0.668 5.008 4.340 0.000 0.000 0.260 81 R C 0.131 176.391 176.300 -0.068 0.000 1.144 81 R CA 0.041 56.152 56.100 0.017 0.000 1.171 81 R CB 0.554 30.980 30.300 0.211 0.000 1.199 81 R HN 0.410 nan 8.270 nan 0.000 0.594 82 G N 1.618 110.283 108.800 -0.225 0.000 2.860 82 G HA2 -0.182 3.778 3.960 0.000 0.000 0.547 82 G HA3 -0.182 3.778 3.960 0.000 0.000 0.547 82 G C -0.940 173.602 174.900 -0.597 0.000 1.103 82 G CA -0.660 43.836 45.100 -1.007 0.000 1.126 82 G HN 0.520 nan 8.290 nan 0.000 0.490 83 K N 3.427 123.704 120.400 -0.206 0.000 2.310 83 K HA 0.515 4.835 4.320 0.000 0.000 0.290 83 K C 0.618 177.410 176.600 0.321 0.000 1.077 83 K CA -1.002 55.329 56.287 0.074 0.000 0.922 83 K CB 1.783 34.325 32.500 0.070 0.000 1.057 83 K HN 0.289 nan 8.250 nan 0.000 0.479 84 L N 5.119 126.537 121.223 0.325 0.000 2.534 84 L HA -0.054 4.286 4.340 0.000 0.000 0.271 84 L C 0.240 177.192 176.870 0.136 0.000 1.178 84 L CA 0.726 55.751 54.840 0.308 0.000 0.907 84 L CB 0.234 42.454 42.059 0.268 0.000 1.164 84 L HN 0.786 nan 8.230 nan 0.000 0.482 85 D N 3.828 124.253 120.400 0.042 0.000 2.084 85 D HA -0.190 4.450 4.640 0.000 0.000 0.194 85 D C 1.233 177.522 176.300 -0.017 0.000 0.990 85 D CA 1.793 55.785 54.000 -0.013 0.000 0.826 85 D CB 0.260 41.000 40.800 -0.100 0.000 0.971 85 D HN 0.703 nan 8.370 nan 0.000 0.453 86 K N -1.977 118.399 120.400 -0.039 0.000 2.722 86 K HA 0.294 4.614 4.320 0.000 0.000 0.239 86 K C -0.596 176.007 176.600 0.006 0.000 1.658 86 K CA -0.302 55.971 56.287 -0.022 0.000 0.908 86 K CB 0.736 33.208 32.500 -0.047 0.000 2.016 86 K HN -0.161 nan 8.250 nan 0.000 0.370 87 D N -1.146 119.253 120.400 -0.002 0.000 2.837 87 D HA 0.302 4.942 4.640 0.000 0.000 0.220 87 D C -2.130 174.234 176.300 0.108 0.000 1.236 87 D CA -0.224 53.811 54.000 0.057 0.000 0.838 87 D CB 2.034 42.858 40.800 0.040 0.000 1.647 87 D HN 0.221 nan 8.370 nan 0.000 0.486 88 W N 2.140 123.410 121.300 -0.050 0.000 2.587 88 W HA 0.573 5.233 4.660 0.000 0.000 0.324 88 W C -1.274 175.208 176.519 -0.062 0.000 1.008 88 W CA -0.782 56.519 57.345 -0.073 0.000 1.265 88 W CB 1.252 30.661 29.460 -0.084 0.000 1.328 88 W HN 0.151 nan 8.180 nan 0.000 0.432 89 S N 3.698 119.582 115.700 0.307 0.000 2.546 89 S HA 0.731 5.201 4.470 0.000 0.000 0.272 89 S C -1.476 173.157 174.600 0.055 0.000 1.140 89 S CA -0.267 57.982 58.200 0.082 0.000 0.920 89 S CB 1.695 64.926 63.200 0.052 0.000 1.083 89 S HN 0.333 nan 8.310 nan 0.000 0.476 90 S N 2.672 118.361 115.700 -0.020 0.000 2.546 90 S HA 0.622 5.092 4.470 0.000 0.000 0.272 90 S C -0.581 174.041 174.600 0.037 0.000 1.140 90 S CA -0.470 57.716 58.200 -0.024 0.000 0.920 90 S CB 0.130 63.321 63.200 -0.016 0.000 1.083 90 S HN 0.920 nan 8.310 nan 0.000 0.476 91 F N 2.935 122.866 119.950 -0.033 0.000 3.105 91 F HA -0.265 4.262 4.527 0.000 0.000 0.280 91 F C 1.661 177.378 175.800 -0.138 0.000 0.894 91 F CA 1.502 59.441 58.000 -0.102 0.000 0.992 91 F CB -1.360 37.469 39.000 -0.286 0.000 1.047 91 F HN 1.186 nan 8.300 nan 0.000 0.607 92 G N -0.902 107.916 108.800 0.029 0.000 2.258 92 G HA2 -0.330 3.630 3.960 0.000 0.000 0.233 92 G HA3 -0.330 3.630 3.960 0.000 0.000 0.233 92 G C 0.133 175.023 174.900 -0.017 0.000 1.006 92 G CA -0.143 44.967 45.100 0.016 0.000 0.620 92 G HN 0.320 nan 8.290 nan 0.000 0.511 93 I N 2.685 123.220 120.570 -0.060 0.000 2.452 93 I HA 0.278 4.448 4.170 0.000 0.000 0.287 93 I C 0.219 176.312 176.117 -0.040 0.000 1.079 93 I CA -0.621 60.644 61.300 -0.058 0.000 1.387 93 I CB 0.712 38.653 38.000 -0.098 0.000 1.404 93 I HN 0.064 nan 8.210 nan 0.000 0.522 94 N N 6.862 125.540 118.700 -0.035 0.000 2.514 94 N HA 0.351 5.091 4.740 0.000 0.000 0.277 94 N C 0.751 176.216 175.510 -0.075 0.000 1.126 94 N CA -0.121 52.906 53.050 -0.038 0.000 0.978 94 N CB 1.525 40.006 38.487 -0.011 0.000 1.106 94 N HN 0.538 nan 8.380 nan 0.000 0.461 95 I N -1.561 118.938 120.570 -0.118 0.000 4.338 95 I HA 0.429 4.599 4.170 0.000 0.000 0.315 95 I C 0.947 177.043 176.117 -0.036 0.000 1.262 95 I CA -0.218 60.979 61.300 -0.172 0.000 1.298 95 I CB 0.509 38.211 38.000 -0.496 0.000 1.257 95 I HN 0.332 nan 8.210 nan 0.000 0.444 96 G N 1.351 110.186 108.800 0.058 0.000 2.718 96 G HA2 0.672 4.632 3.960 0.000 0.000 0.295 96 G HA3 0.672 4.632 3.960 0.000 0.000 0.295 96 G C -1.470 173.503 174.900 0.122 0.000 1.421 96 G CA -0.459 44.725 45.100 0.141 0.000 0.902 96 G HN -0.045 nan 8.290 nan 0.000 0.501 97 K N 0.058 120.518 120.400 0.101 0.000 2.372 97 K HA 0.749 5.069 4.320 0.000 0.000 0.251 97 K C 1.228 177.871 176.600 0.072 0.000 1.055 97 K CA -0.180 56.152 56.287 0.075 0.000 0.879 97 K CB 2.129 34.660 32.500 0.052 0.000 1.384 97 K HN 0.735 nan 8.250 nan 0.000 0.465 98 A N 0.615 123.466 122.820 0.052 0.000 2.623 98 A HA -0.285 4.035 4.320 0.000 0.000 0.260 98 A C 1.311 178.927 177.584 0.055 0.000 1.768 98 A CA 2.484 54.547 52.037 0.043 0.000 1.052 98 A CB -1.781 17.239 19.000 0.034 0.000 0.464 98 A HN 0.863 nan 8.150 nan 0.000 0.414 99 G N -0.634 108.197 108.800 0.053 0.000 3.814 99 G HA2 0.441 4.401 3.960 0.000 0.000 0.293 99 G HA3 0.441 4.401 3.960 0.000 0.000 0.293 99 G C -0.660 174.281 174.900 0.070 0.000 1.243 99 G CA 0.401 45.536 45.100 0.059 0.000 1.053 99 G HN 0.515 nan 8.290 nan 0.000 0.562 100 D N 0.168 120.620 120.400 0.087 0.000 2.443 100 D HA 0.173 4.813 4.640 0.000 0.000 0.239 100 D C 0.549 176.911 176.300 0.105 0.000 1.136 100 D CA 0.680 54.735 54.000 0.092 0.000 0.879 100 D CB 1.529 42.393 40.800 0.106 0.000 1.195 100 D HN -0.008 nan 8.370 nan 0.000 0.443 101 T N 2.150 116.749 114.554 0.076 0.000 3.383 101 T HA 0.366 4.717 4.350 0.000 0.000 0.324 101 T C 0.193 174.929 174.700 0.060 0.000 1.822 101 T CA -0.721 61.414 62.100 0.058 0.000 1.424 101 T CB -1.093 67.794 68.868 0.031 0.000 1.093 101 T HN 0.310 nan 8.240 nan 0.000 0.748 102 I N 0.399 121.038 120.570 0.115 0.000 2.519 102 I HA 0.764 4.934 4.170 0.000 0.000 0.287 102 I C 0.984 177.179 176.117 0.130 0.000 1.047 102 I CA -1.012 60.362 61.300 0.124 0.000 1.381 102 I CB 0.775 38.880 38.000 0.175 0.000 1.417 102 I HN 0.309 nan 8.210 nan 0.000 0.540 103 G N 3.927 112.733 108.800 0.009 0.000 2.509 103 G HA2 0.352 4.312 3.960 0.000 0.000 0.269 103 G HA3 0.352 4.312 3.960 0.000 0.000 0.269 103 G C 0.403 175.076 174.900 -0.379 0.000 1.416 103 G CA -0.739 44.242 45.100 -0.199 0.000 1.052 103 G HN 0.868 nan 8.290 nan 0.000 0.542 104 I N -1.855 118.210 120.570 -0.841 0.000 3.228 104 I HA 0.286 4.456 4.170 0.000 0.000 0.279 104 I C 0.797 176.471 176.117 -0.739 0.000 1.221 104 I CA 0.133 60.757 61.300 -1.126 0.000 1.458 104 I CB 0.156 37.191 38.000 -1.608 0.000 1.105 104 I HN 0.310 nan 8.210 nan 0.000 0.445 105 F N 0.551 120.386 119.950 -0.191 0.000 2.668 105 F HA 0.210 4.737 4.527 0.000 0.000 0.297 105 F C 0.687 176.463 175.800 -0.040 0.000 1.124 105 F CA -0.410 57.558 58.000 -0.053 0.000 1.353 105 F CB 0.020 39.064 39.000 0.074 0.000 0.992 105 F HN -0.044 nan 8.300 nan 0.000 0.524 106 D N 2.635 123.055 120.400 0.033 0.000 2.826 106 D HA 0.098 4.738 4.640 0.000 0.000 0.247 106 D C 0.307 176.588 176.300 -0.031 0.000 1.238 106 D CA 0.672 54.674 54.000 0.004 0.000 0.894 106 D CB -0.100 40.686 40.800 -0.022 0.000 1.100 106 D HN 0.310 nan 8.370 nan 0.000 0.453 107 L N -2.224 118.999 121.223 -0.001 0.000 2.250 107 L HA 0.514 4.854 4.340 0.000 0.000 0.252 107 L C 0.407 177.260 176.870 -0.029 0.000 1.054 107 L CA -1.508 53.310 54.840 -0.037 0.000 0.856 107 L CB 0.545 42.546 42.059 -0.097 0.000 1.443 107 L HN -0.355 nan 8.230 nan 0.000 0.427 108 V N 0.365 120.229 119.914 -0.083 0.000 2.720 108 V HA 0.040 4.160 4.120 0.000 0.000 0.307 108 V C 0.609 176.624 176.094 -0.133 0.000 1.071 108 V CA 0.322 62.559 62.300 -0.106 0.000 1.199 108 V CB 0.618 32.355 31.823 -0.144 0.000 0.900 108 V HN 0.761 nan 8.190 nan 0.000 0.494 109 S N 4.710 120.323 115.700 -0.145 0.000 2.501 109 S HA 0.855 5.325 4.470 0.000 0.000 0.301 109 S C -0.868 173.586 174.600 -0.242 0.000 1.096 109 S CA -0.710 57.346 58.200 -0.241 0.000 1.063 109 S CB 0.683 63.712 63.200 -0.285 0.000 1.042 109 S HN 0.601 nan 8.310 nan 0.000 0.494 110 L N 3.613 124.657 121.223 -0.299 0.000 2.493 110 L HA 0.482 4.822 4.340 0.000 0.000 0.265 110 L C -0.561 176.270 176.870 -0.065 0.000 0.954 110 L CA -0.940 53.786 54.840 -0.190 0.000 0.844 110 L CB 2.228 44.143 42.059 -0.240 0.000 1.302 110 L HN 0.542 nan 8.230 nan 0.000 0.405 111 K N 1.667 122.056 120.400 -0.018 0.000 2.219 111 K HA 0.728 5.048 4.320 0.000 0.000 0.258 111 K C -0.258 176.393 176.600 0.084 0.000 1.008 111 K CA -0.234 56.052 56.287 -0.000 0.000 0.928 111 K CB 1.247 33.731 32.500 -0.026 0.000 0.983 111 K HN 0.672 nan 8.250 nan 0.000 0.484 112 A N 1.894 124.733 122.820 0.031 0.000 2.594 112 A HA 0.581 4.901 4.320 0.000 0.000 0.295 112 A C -0.715 176.841 177.584 -0.048 0.000 1.071 112 A CA -0.816 51.215 52.037 -0.010 0.000 0.685 112 A CB 0.623 19.614 19.000 -0.015 0.000 1.285 112 A HN 0.736 nan 8.150 nan 0.000 0.405 113 L N -0.060 121.120 121.223 -0.072 0.000 5.860 113 L HA -0.259 4.081 4.340 0.000 0.000 0.263 113 L C -0.137 176.701 176.870 -0.052 0.000 1.188 113 L CA 1.350 56.149 54.840 -0.069 0.000 1.395 113 L CB -0.023 41.989 42.059 -0.078 0.000 2.166 113 L HN 0.929 nan 8.230 nan 0.000 0.889 114 D N -0.642 119.726 120.400 -0.053 0.000 3.244 114 D HA 0.247 4.887 4.640 0.000 0.000 0.292 114 D C -0.176 176.095 176.300 -0.049 0.000 1.652 114 D CA 0.678 54.652 54.000 -0.044 0.000 0.803 114 D CB 0.633 41.413 40.800 -0.033 0.000 1.390 114 D HN 0.658 nan 8.370 nan 0.000 0.528 115 G N 0.667 109.428 108.800 -0.065 0.000 2.437 115 G HA2 0.572 4.532 3.960 0.000 0.000 0.315 115 G HA3 0.572 4.532 3.960 0.000 0.000 0.315 115 G C -0.025 174.811 174.900 -0.106 0.000 1.210 115 G CA -0.353 44.703 45.100 -0.073 0.000 0.943 115 G HN -0.030 nan 8.290 nan 0.000 0.471 116 V N 2.505 122.357 119.914 -0.104 0.000 2.960 116 V HA 0.516 4.636 4.120 0.000 0.000 0.315 116 V C 0.941 176.945 176.094 -0.149 0.000 1.087 116 V CA -0.953 61.252 62.300 -0.157 0.000 0.982 116 V CB 1.598 33.359 31.823 -0.104 0.000 1.039 116 V HN 0.636 nan 8.190 nan 0.000 0.437 117 L N 1.300 122.394 121.223 -0.215 0.000 2.035 117 L HA 0.172 4.512 4.340 0.000 0.000 0.207 117 L C -0.530 176.286 176.870 -0.090 0.000 1.173 117 L CA 0.657 55.413 54.840 -0.141 0.000 0.852 117 L CB -1.506 40.479 42.059 -0.124 0.000 0.946 117 L HN 0.495 nan 8.230 nan 0.000 0.483 118 P HA -0.000 nan 4.420 nan 0.000 0.220 118 P C -0.967 176.380 177.300 0.078 0.000 1.152 118 P CA 0.813 63.911 63.100 -0.002 0.000 0.812 118 P CB 0.145 31.887 31.700 0.070 0.000 0.792 119 D N -1.580 118.877 120.400 0.095 0.000 3.453 119 D HA 0.023 4.663 4.640 0.000 0.000 0.216 119 D C 0.662 177.095 176.300 0.221 0.000 1.223 119 D CA 0.975 55.056 54.000 0.136 0.000 0.689 119 D CB -1.226 39.621 40.800 0.077 0.000 0.449 119 D HN 0.400 nan 8.370 nan 0.000 0.193 120 G N -0.010 108.945 108.800 0.259 0.000 2.554 120 G HA2 -0.236 3.724 3.960 0.000 0.000 0.253 120 G HA3 -0.236 3.724 3.960 0.000 0.000 0.253 120 G C -0.218 174.758 174.900 0.126 0.000 1.172 120 G CA -0.129 45.077 45.100 0.176 0.000 0.950 120 G HN 0.966 nan 8.290 nan 0.000 0.557 121 V N 1.888 121.815 119.914 0.022 0.000 2.408 121 V HA 0.560 4.680 4.120 0.000 0.000 0.267 121 V C 1.285 177.294 176.094 -0.141 0.000 1.047 121 V CA 0.799 63.042 62.300 -0.095 0.000 0.937 121 V CB 0.593 32.382 31.823 -0.057 0.000 0.999 121 V HN 1.053 nan 8.190 nan 0.000 0.472 122 S N 3.217 118.686 115.700 -0.384 0.000 2.071 122 S HA 0.057 4.527 4.470 0.000 0.000 0.187 122 S C 0.344 174.863 174.600 -0.137 0.000 1.376 122 S CA 0.004 58.024 58.200 -0.301 0.000 1.398 122 S CB 0.213 63.044 63.200 -0.615 0.000 0.641 122 S HN 0.825 nan 8.310 nan 0.000 0.392 123 D N 0.908 121.244 120.400 -0.106 0.000 2.313 123 D HA 0.453 5.093 4.640 0.000 0.000 0.239 123 D C 0.123 176.379 176.300 -0.074 0.000 1.142 123 D CA 0.029 53.998 54.000 -0.052 0.000 0.847 123 D CB 1.473 42.272 40.800 -0.002 0.000 1.082 123 D HN 0.526 nan 8.370 nan 0.000 0.480 124 A N 2.696 125.478 122.820 -0.064 0.000 2.264 124 A HA -0.108 4.212 4.320 0.000 0.000 0.207 124 A C 2.118 179.668 177.584 -0.056 0.000 1.196 124 A CA 0.622 52.620 52.037 -0.065 0.000 0.778 124 A CB -0.194 18.777 19.000 -0.048 0.000 0.779 124 A HN 0.491 nan 8.150 nan 0.000 0.483 125 S N 0.077 115.748 115.700 -0.047 0.000 2.368 125 S HA -0.174 4.296 4.470 0.000 0.000 0.226 125 S C 1.260 175.810 174.600 -0.083 0.000 1.044 125 S CA 0.904 59.079 58.200 -0.041 0.000 1.062 125 S CB -0.313 62.883 63.200 -0.005 0.000 0.931 125 S HN 0.584 nan 8.310 nan 0.000 0.440 126 R N 2.241 122.658 120.500 -0.138 0.000 2.347 126 R HA 0.170 4.510 4.340 0.000 0.000 0.304 126 R C 0.641 176.873 176.300 -0.114 0.000 1.072 126 R CA 0.132 56.111 56.100 -0.202 0.000 0.980 126 R CB 0.475 30.574 30.300 -0.336 0.000 0.986 126 R HN 0.450 nan 8.270 nan 0.000 0.448 127 T N 0.674 115.182 114.554 -0.077 0.000 2.885 127 T HA 0.029 4.379 4.350 0.000 0.000 0.356 127 T C 1.560 176.251 174.700 -0.015 0.000 1.137 127 T CA -0.046 62.035 62.100 -0.031 0.000 1.014 127 T CB 0.564 69.428 68.868 -0.006 0.000 1.410 127 T HN 0.550 nan 8.240 nan 0.000 0.532 128 S N 0.614 116.322 115.700 0.013 0.000 2.455 128 S HA 0.154 4.624 4.470 0.000 0.000 0.199 128 S C 1.657 176.295 174.600 0.064 0.000 1.169 128 S CA 1.182 59.400 58.200 0.031 0.000 1.503 128 S CB -1.186 62.037 63.200 0.037 0.000 0.960 128 S HN 1.400 nan 8.310 nan 0.000 0.385 129 A N 0.993 123.883 122.820 0.117 0.000 2.681 129 A HA -0.295 4.025 4.320 0.000 0.000 0.311 129 A C 0.939 178.610 177.584 0.145 0.000 1.522 129 A CA 1.584 53.763 52.037 0.236 0.000 0.910 129 A CB -1.834 17.397 19.000 0.386 0.000 0.965 129 A HN 0.627 nan 8.150 nan 0.000 0.468 130 D N -0.455 119.985 120.400 0.067 0.000 2.162 130 D HA -0.014 4.626 4.640 0.000 0.000 0.252 130 D C 1.481 177.801 176.300 0.034 0.000 1.095 130 D CA 0.938 54.951 54.000 0.022 0.000 0.928 130 D CB -0.187 40.651 40.800 0.063 0.000 0.989 130 D HN 0.298 nan 8.370 nan 0.000 0.401 131 D N -0.797 119.650 120.400 0.078 0.000 2.280 131 D HA -0.172 4.468 4.640 0.000 0.000 0.206 131 D C 1.573 178.033 176.300 0.268 0.000 0.988 131 D CA 1.008 55.090 54.000 0.137 0.000 0.886 131 D CB 0.119 40.998 40.800 0.132 0.000 0.914 131 D HN 0.050 nan 8.370 nan 0.000 0.473 132 K N -0.335 120.202 120.400 0.229 0.000 2.097 132 K HA -0.089 4.231 4.320 0.000 0.000 0.205 132 K C 1.857 178.723 176.600 0.443 0.000 1.050 132 K CA 1.369 57.839 56.287 0.305 0.000 0.938 132 K CB -0.476 32.206 32.500 0.303 0.000 0.718 132 K HN 0.596 nan 8.250 nan 0.000 0.442 133 W N -1.980 119.447 121.300 0.212 0.000 3.184 133 W HA 0.193 4.853 4.660 0.000 0.000 0.182 133 W C 1.099 177.747 176.519 0.215 0.000 0.992 133 W CA -0.406 57.065 57.345 0.211 0.000 1.342 133 W CB -0.620 28.911 29.460 0.118 0.000 0.673 133 W HN -0.218 nan 8.180 nan 0.000 0.830 134 L N 2.818 123.614 121.223 -0.711 0.000 2.046 134 L HA -0.049 4.291 4.340 0.000 0.000 0.208 134 L C -0.533 176.297 176.870 -0.067 0.000 1.077 134 L CA 2.245 56.705 54.840 -0.633 0.000 0.747 134 L CB -1.971 39.611 42.059 -0.795 0.000 0.896 134 L HN -0.183 nan 8.230 nan 0.000 0.432 135 P HA -0.175 nan 4.420 nan 0.000 0.217 135 P C 2.063 179.261 177.300 -0.169 0.000 1.150 135 P CA 1.097 64.129 63.100 -0.113 0.000 0.832 135 P CB 0.002 31.443 31.700 -0.431 0.000 0.787 136 L N -2.197 119.018 121.223 -0.013 0.000 2.042 136 L HA -0.234 4.106 4.340 0.000 0.000 0.210 136 L C 2.469 179.503 176.870 0.273 0.000 1.076 136 L CA 1.680 56.663 54.840 0.238 0.000 0.749 136 L CB -0.654 41.711 42.059 0.511 0.000 0.893 136 L HN -0.073 nan 8.230 nan 0.000 0.432 137 Y N 0.143 120.531 120.300 0.147 0.000 2.133 137 Y HA -0.246 4.304 4.550 0.000 0.000 0.287 137 Y C 2.290 178.274 175.900 0.140 0.000 1.134 137 Y CA 1.801 59.985 58.100 0.141 0.000 1.133 137 Y CB -0.342 38.197 38.460 0.133 0.000 0.987 137 Y HN 0.077 nan 8.280 nan 0.000 0.502 138 L N -0.688 120.656 121.223 0.201 0.000 2.042 138 L HA -0.268 4.072 4.340 0.000 0.000 0.210 138 L C 2.361 179.424 176.870 0.322 0.000 1.076 138 L CA 1.373 56.356 54.840 0.239 0.000 0.749 138 L CB -0.806 41.361 42.059 0.180 0.000 0.893 138 L HN 0.261 nan 8.230 nan 0.000 0.432 139 L N -0.457 120.879 121.223 0.187 0.000 2.156 139 L HA -0.044 4.296 4.340 0.000 0.000 0.208 139 L C 2.631 179.645 176.870 0.240 0.000 1.095 139 L CA 1.028 55.974 54.840 0.176 0.000 0.770 139 L CB -0.928 41.161 42.059 0.050 0.000 0.914 139 L HN 0.284 nan 8.230 nan 0.000 0.439 140 G N -0.080 108.820 108.800 0.166 0.000 2.471 140 G HA2 -0.132 3.828 3.960 0.000 0.000 0.219 140 G HA3 -0.132 3.828 3.960 0.000 0.000 0.219 140 G C 1.588 176.499 174.900 0.019 0.000 1.125 140 G CA 0.211 45.384 45.100 0.122 0.000 0.775 140 G HN 0.238 nan 8.290 nan 0.000 0.548 141 L N -0.973 120.213 121.223 -0.061 0.000 2.313 141 L HA 0.063 4.403 4.340 0.000 0.000 0.214 141 L C 2.390 179.316 176.870 0.095 0.000 1.119 141 L CA 0.455 55.114 54.840 -0.302 0.000 0.809 141 L CB -0.304 41.368 42.059 -0.644 0.000 0.933 141 L HN 0.358 nan 8.230 nan 0.000 0.449 142 Y N 1.068 121.523 120.300 0.259 0.000 2.242 142 Y HA -0.317 4.233 4.550 0.000 0.000 0.291 142 Y C 2.833 178.872 175.900 0.232 0.000 1.137 142 Y CA 1.460 59.774 58.100 0.358 0.000 1.181 142 Y CB 0.092 38.805 38.460 0.422 0.000 0.989 142 Y HN 0.042 nan 8.280 nan 0.000 0.527 143 R N 0.185 120.711 120.500 0.044 0.000 2.066 143 R HA -0.122 4.218 4.340 0.000 0.000 0.232 143 R C 1.843 178.151 176.300 0.014 0.000 1.131 143 R CA 2.106 58.184 56.100 -0.036 0.000 0.955 143 R CB -0.971 29.374 30.300 0.074 0.000 0.851 143 R HN 0.291 nan 8.270 nan 0.000 0.432 144 V N 0.354 120.311 119.914 0.072 0.000 2.427 144 V HA -0.047 4.074 4.120 0.000 0.000 0.248 144 V C 2.289 178.547 176.094 0.273 0.000 1.051 144 V CA 1.895 64.288 62.300 0.155 0.000 1.048 144 V CB -0.884 30.995 31.823 0.093 0.000 0.666 144 V HN 0.665 nan 8.190 nan 0.000 0.456 145 G N -0.318 108.673 108.800 0.319 0.000 2.443 145 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 145 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 145 G C 1.684 176.648 174.900 0.107 0.000 1.131 145 G CA 0.700 45.973 45.100 0.289 0.000 0.775 145 G HN 0.406 nan 8.290 nan 0.000 0.547 146 R N -0.062 120.449 120.500 0.018 0.000 2.094 146 R HA -0.078 4.262 4.340 0.000 0.000 0.239 146 R C 1.663 177.983 176.300 0.035 0.000 1.137 146 R CA 1.635 57.721 56.100 -0.025 0.000 0.943 146 R CB -0.785 29.443 30.300 -0.120 0.000 0.850 146 R HN 0.365 nan 8.270 nan 0.000 0.433 147 T N -0.984 113.609 114.554 0.066 0.000 2.729 147 T HA 0.047 4.397 4.350 0.000 0.000 0.298 147 T C 0.533 175.309 174.700 0.125 0.000 1.013 147 T CA -0.131 62.019 62.100 0.084 0.000 0.957 147 T CB 1.162 70.079 68.868 0.082 0.000 1.130 147 T HN 0.247 nan 8.240 nan 0.000 0.526 148 Q N -0.572 119.308 119.800 0.133 0.000 1.907 148 Q HA 0.165 4.505 4.340 0.000 0.000 0.195 148 Q C -0.430 175.688 176.000 0.197 0.000 0.742 148 Q CA 0.015 55.925 55.803 0.178 0.000 0.877 148 Q CB 0.564 29.358 28.738 0.094 0.000 1.216 148 Q HN 0.690 nan 8.270 nan 0.000 0.417 149 M N -0.720 118.899 119.600 0.031 0.000 2.528 149 M HA 0.492 4.972 4.480 0.000 0.000 0.318 149 M C -1.907 173.999 176.300 -0.657 0.000 1.195 149 M CA -2.147 53.065 55.300 -0.147 0.000 1.000 149 M CB -0.581 31.960 32.600 -0.097 0.000 1.615 149 M HN -0.342 nan 8.290 nan 0.000 0.469 150 P HA -0.197 nan 4.420 nan 0.000 0.226 150 P C 1.056 177.919 177.300 -0.728 0.000 1.139 150 P CA 1.348 63.864 63.100 -0.973 0.000 0.777 150 P CB -0.207 31.289 31.700 -0.340 0.000 0.757 151 E N -0.871 119.018 120.200 -0.518 0.000 2.268 151 E HA -0.204 4.146 4.350 0.000 0.000 0.195 151 E C 1.589 178.112 176.600 -0.128 0.000 0.995 151 E CA 0.730 56.990 56.400 -0.234 0.000 0.836 151 E CB -0.242 29.383 29.700 -0.124 0.000 0.763 151 E HN 0.357 nan 8.360 nan 0.000 0.491 152 Y N -0.146 120.185 120.300 0.051 0.000 2.081 152 Y HA -0.128 4.422 4.550 0.000 0.000 0.280 152 Y C 1.792 177.741 175.900 0.082 0.000 1.163 152 Y CA 0.937 59.084 58.100 0.079 0.000 1.135 152 Y CB -1.062 37.453 38.460 0.092 0.000 0.970 152 Y HN -0.164 nan 8.280 nan 0.000 0.498 153 R N 0.782 121.549 120.500 0.444 0.000 2.386 153 R HA 0.083 4.423 4.340 0.000 0.000 0.216 153 R C 0.767 177.132 176.300 0.108 0.000 1.119 153 R CA 0.434 56.694 56.100 0.267 0.000 1.158 153 R CB -0.357 30.111 30.300 0.279 0.000 1.057 153 R HN 0.331 nan 8.270 nan 0.000 0.489 154 K N -1.890 118.559 120.400 0.082 0.000 2.558 154 K HA 0.216 4.536 4.320 0.000 0.000 0.215 154 K C 0.907 177.545 176.600 0.063 0.000 1.298 154 K CA 0.244 56.557 56.287 0.044 0.000 1.008 154 K CB 0.651 33.150 32.500 -0.001 0.000 1.073 154 K HN -0.092 nan 8.250 nan 0.000 0.606 155 K N -0.310 120.148 120.400 0.097 0.000 2.399 155 K HA 0.296 4.616 4.320 0.000 0.000 0.196 155 K C 1.243 177.927 176.600 0.140 0.000 1.103 155 K CA 0.078 56.429 56.287 0.108 0.000 0.986 155 K CB 0.578 33.141 32.500 0.104 0.000 0.952 155 K HN 0.022 nan 8.250 nan 0.000 0.541 156 L N 1.111 122.435 121.223 0.168 0.000 2.270 156 L HA 0.024 4.364 4.340 0.000 0.000 0.210 156 L C 2.284 179.276 176.870 0.204 0.000 1.104 156 L CA 0.561 55.527 54.840 0.210 0.000 0.804 156 L CB 0.003 42.214 42.059 0.253 0.000 0.937 156 L HN 0.332 nan 8.230 nan 0.000 0.450 157 M N -0.214 119.463 119.600 0.128 0.000 2.117 157 M HA -0.255 4.225 4.480 0.000 0.000 0.262 157 M C 1.046 177.415 176.300 0.114 0.000 1.065 157 M CA 2.069 57.421 55.300 0.087 0.000 1.114 157 M CB -0.050 32.580 32.600 0.050 0.000 1.361 157 M HN 0.124 nan 8.290 nan 0.000 0.408 158 D N -0.102 120.372 120.400 0.122 0.000 2.347 158 D HA 0.062 4.702 4.640 0.000 0.000 0.213 158 D C 1.796 178.202 176.300 0.176 0.000 0.985 158 D CA 0.929 55.006 54.000 0.128 0.000 0.879 158 D CB -0.232 40.632 40.800 0.107 0.000 0.919 158 D HN 0.557 nan 8.370 nan 0.000 0.526 159 G N 1.281 110.210 108.800 0.214 0.000 2.434 159 G HA2 -0.177 3.783 3.960 0.000 0.000 0.214 159 G HA3 -0.177 3.783 3.960 0.000 0.000 0.214 159 G C 1.572 176.664 174.900 0.319 0.000 1.202 159 G CA 0.924 46.192 45.100 0.279 0.000 0.788 159 G HN 0.343 nan 8.290 nan 0.000 0.539 160 L N 0.521 121.946 121.223 0.337 0.000 2.079 160 L HA 0.040 4.380 4.340 0.000 0.000 0.210 160 L C 2.427 179.400 176.870 0.173 0.000 1.081 160 L CA 2.466 57.482 54.840 0.293 0.000 0.752 160 L CB -1.806 40.445 42.059 0.320 0.000 0.896 160 L HN 0.201 nan 8.230 nan 0.000 0.433 161 T N -4.414 110.228 114.554 0.147 0.000 3.148 161 T HA 0.093 4.443 4.350 0.000 0.000 0.253 161 T C 1.227 175.996 174.700 0.116 0.000 1.134 161 T CA 0.800 62.961 62.100 0.102 0.000 1.051 161 T CB -0.648 68.267 68.868 0.079 0.000 0.959 161 T HN 0.384 nan 8.240 nan 0.000 0.525 162 N N 0.894 119.690 118.700 0.161 0.000 2.205 162 N HA 0.123 4.863 4.740 0.000 0.000 0.201 162 N C 0.904 176.524 175.510 0.184 0.000 1.128 162 N CA -0.090 53.067 53.050 0.179 0.000 0.867 162 N CB 0.374 38.998 38.487 0.230 0.000 0.996 162 N HN 0.483 nan 8.380 nan 0.000 0.503 163 Q N -0.702 119.202 119.800 0.175 0.000 2.237 163 Q HA 0.265 4.605 4.340 0.000 0.000 0.252 163 Q C -0.047 175.978 176.000 0.041 0.000 0.877 163 Q CA 0.040 55.950 55.803 0.177 0.000 1.011 163 Q CB 0.334 29.210 28.738 0.230 0.000 1.118 163 Q HN 0.349 nan 8.270 nan 0.000 0.458 164 C N 0.564 119.890 119.300 0.043 0.000 3.491 164 C HA 0.143 4.603 4.460 0.000 0.000 0.298 164 C C 0.566 175.565 174.990 0.014 0.000 1.424 164 C CA -0.517 58.499 59.018 -0.005 0.000 1.772 164 C CB 0.127 27.864 27.740 -0.004 0.000 2.447 164 C HN 0.267 nan 8.230 nan 0.000 0.670 165 K N 2.744 123.170 120.400 0.043 0.000 2.062 165 K HA 0.090 4.410 4.320 0.000 0.000 0.251 165 K C 0.365 176.982 176.600 0.027 0.000 1.113 165 K CA 0.599 56.907 56.287 0.036 0.000 1.096 165 K CB -0.269 32.255 32.500 0.040 0.000 1.099 165 K HN 0.356 nan 8.250 nan 0.000 0.350 166 M N 1.299 120.907 119.600 0.013 0.000 2.297 166 M HA -0.245 4.235 4.480 0.000 0.000 0.200 166 M C 0.093 176.400 176.300 0.011 0.000 0.414 166 M CA 0.842 56.147 55.300 0.009 0.000 0.449 166 M CB -2.436 30.171 32.600 0.012 0.000 1.436 166 M HN 0.579 nan 8.290 nan 0.000 0.912 167 I N -1.136 119.426 120.570 -0.014 0.000 3.486 167 I HA 0.129 4.299 4.170 0.000 0.000 0.263 167 I C 0.871 176.902 176.117 -0.143 0.000 1.088 167 I CA 0.360 61.624 61.300 -0.061 0.000 1.548 167 I CB -0.192 37.782 38.000 -0.045 0.000 1.776 167 I HN 0.526 nan 8.210 nan 0.000 0.397 168 N N 3.603 122.217 118.700 -0.144 0.000 2.558 168 N HA -0.202 4.538 4.740 0.000 0.000 0.302 168 N C -0.420 174.943 175.510 -0.246 0.000 1.322 168 N CA 0.979 53.932 53.050 -0.161 0.000 0.687 168 N CB -0.174 38.261 38.487 -0.087 0.000 0.992 168 N HN 0.513 nan 8.380 nan 0.000 0.524 169 E N 1.504 121.487 120.200 -0.362 0.000 3.658 169 E HA 0.338 4.688 4.350 0.000 0.000 0.302 169 E C 0.628 177.088 176.600 -0.234 0.000 0.845 169 E CA 0.012 56.167 56.400 -0.408 0.000 1.239 169 E CB 0.023 29.206 29.700 -0.860 0.000 2.708 169 E HN 0.702 nan 8.360 nan 0.000 0.533 170 Q N -1.429 118.232 119.800 -0.230 0.000 2.213 170 Q HA 0.333 4.673 4.340 0.000 0.000 0.431 170 Q C -0.874 175.158 176.000 0.053 0.000 0.536 170 Q CA -0.405 55.369 55.803 -0.048 0.000 0.954 170 Q CB 0.739 29.482 28.738 0.009 0.000 1.407 170 Q HN 0.207 nan 8.270 nan 0.000 0.251 171 F N 0.171 120.074 119.950 -0.078 0.000 2.835 171 F HA 0.429 4.956 4.527 0.000 0.000 0.373 171 F C 0.947 176.727 175.800 -0.034 0.000 1.209 171 F CA -0.075 57.898 58.000 -0.044 0.000 1.082 171 F CB 1.765 40.785 39.000 0.033 0.000 1.472 171 F HN 0.490 nan 8.300 nan 0.000 0.519 172 E N -0.341 119.557 120.200 -0.503 0.000 3.874 172 E HA 0.267 4.617 4.350 0.000 0.000 0.216 172 E C -2.335 174.226 176.600 -0.066 0.000 1.307 172 E CA -0.300 55.941 56.400 -0.265 0.000 1.536 172 E CB 0.467 30.014 29.700 -0.256 0.000 1.996 172 E HN 0.327 nan 8.360 nan 0.000 0.602 173 P HA 0.185 nan 4.420 nan 0.000 0.307 173 P C -0.066 177.431 177.300 0.330 0.000 1.306 173 P CA -0.053 63.125 63.100 0.129 0.000 0.742 173 P CB 0.844 32.621 31.700 0.128 0.000 1.349 174 L N -2.072 119.296 121.223 0.242 0.000 3.337 174 L HA 0.241 4.581 4.340 0.000 0.000 0.313 174 L C 0.191 177.138 176.870 0.129 0.000 1.071 174 L CA 0.126 55.088 54.840 0.203 0.000 1.192 174 L CB 0.496 42.631 42.059 0.127 0.000 1.895 174 L HN 0.027 nan 8.230 nan 0.000 0.596 175 V N 3.298 123.268 119.914 0.093 0.000 2.599 175 V HA 0.204 4.324 4.120 0.000 0.000 0.300 175 V C -1.884 174.209 176.094 -0.001 0.000 1.034 175 V CA -1.116 61.200 62.300 0.026 0.000 1.115 175 V CB 0.428 32.246 31.823 -0.008 0.000 0.934 175 V HN 0.090 nan 8.190 nan 0.000 0.485 176 P HA 0.113 nan 4.420 nan 0.000 0.267 176 P C 0.500 177.636 177.300 -0.274 0.000 1.200 176 P CA 0.092 63.096 63.100 -0.161 0.000 0.772 176 P CB 0.617 32.228 31.700 -0.148 0.000 0.855 177 E N 2.442 122.369 120.200 -0.455 0.000 1.987 177 E HA -0.116 4.234 4.350 0.000 0.000 0.198 177 E C 1.184 177.522 176.600 -0.435 0.000 0.968 177 E CA 1.155 57.242 56.400 -0.522 0.000 0.867 177 E CB -0.855 28.537 29.700 -0.515 0.000 0.819 177 E HN 0.675 nan 8.360 nan 0.000 0.516 178 G N 1.476 110.037 108.800 -0.398 0.000 2.269 178 G HA2 -0.371 3.589 3.960 0.000 0.000 0.277 178 G HA3 -0.371 3.589 3.960 0.000 0.000 0.277 178 G C -0.262 174.536 174.900 -0.169 0.000 1.008 178 G CA 0.887 45.872 45.100 -0.192 0.000 0.774 178 G HN 0.487 nan 8.290 nan 0.000 0.511 179 R N -1.972 118.384 120.500 -0.240 0.000 2.288 179 R HA -0.148 4.192 4.340 0.000 0.000 0.345 179 R C 0.100 176.261 176.300 -0.231 0.000 1.094 179 R CA 1.090 57.050 56.100 -0.233 0.000 0.897 179 R CB -1.159 29.067 30.300 -0.124 0.000 2.636 179 R HN 0.543 nan 8.270 nan 0.000 0.491 180 D N 0.092 120.301 120.400 -0.320 0.000 1.689 180 D HA 0.101 4.741 4.640 0.000 0.000 0.643 180 D C 1.004 177.132 176.300 -0.287 0.000 0.804 180 D CA 0.597 54.448 54.000 -0.248 0.000 1.125 180 D CB 0.118 40.800 40.800 -0.198 0.000 1.506 180 D HN 0.284 nan 8.370 nan 0.000 0.499 181 I N 0.284 120.584 120.570 -0.449 0.000 2.956 181 I HA 0.114 4.284 4.170 0.000 0.000 0.233 181 I C 1.645 177.468 176.117 -0.490 0.000 1.054 181 I CA 0.336 61.395 61.300 -0.401 0.000 1.456 181 I CB -0.425 37.353 38.000 -0.369 0.000 1.297 181 I HN -0.029 nan 8.210 nan 0.000 0.448 182 F N 0.469 120.074 119.950 -0.574 0.000 2.727 182 F HA 0.318 4.845 4.527 0.000 0.000 0.302 182 F C 1.099 176.322 175.800 -0.962 0.000 1.097 182 F CA -0.462 56.821 58.000 -1.195 0.000 1.330 182 F CB -1.326 36.888 39.000 -1.311 0.000 1.084 182 F HN 0.004 nan 8.300 nan 0.000 0.578 183 D N 1.123 121.129 120.400 -0.657 0.000 2.269 183 D HA -0.107 4.533 4.640 0.000 0.000 0.208 183 D C 2.270 178.486 176.300 -0.141 0.000 0.963 183 D CA 0.835 54.646 54.000 -0.314 0.000 0.864 183 D CB -0.175 40.431 40.800 -0.324 0.000 0.936 183 D HN 0.229 nan 8.370 nan 0.000 0.505 184 V N 0.609 120.416 119.914 -0.179 0.000 2.380 184 V HA -0.256 3.864 4.120 0.000 0.000 0.251 184 V C 1.775 177.962 176.094 0.156 0.000 1.063 184 V CA 1.273 63.573 62.300 0.001 0.000 1.055 184 V CB -0.609 31.241 31.823 0.045 0.000 0.657 184 V HN 0.365 nan 8.190 nan 0.000 0.455 185 W N 0.896 122.135 121.300 -0.101 0.000 2.374 185 W HA -0.005 4.655 4.660 0.000 0.000 0.288 185 W C 2.564 179.070 176.519 -0.022 0.000 1.218 185 W CA 0.881 58.068 57.345 -0.263 0.000 1.245 185 W CB -1.795 27.186 29.460 -0.798 0.000 1.126 185 W HN 0.347 nan 8.180 nan 0.000 0.545 186 G N 0.637 109.646 108.800 0.349 0.000 2.505 186 G HA2 -0.335 3.625 3.960 0.000 0.000 0.220 186 G HA3 -0.335 3.625 3.960 0.000 0.000 0.220 186 G C 1.219 176.285 174.900 0.277 0.000 1.145 186 G CA 1.238 46.580 45.100 0.403 0.000 0.761 186 G HN 0.382 nan 8.290 nan 0.000 0.571 187 N N 0.564 119.380 118.700 0.194 0.000 2.362 187 N HA 0.085 4.825 4.740 0.000 0.000 0.204 187 N C -0.490 175.097 175.510 0.129 0.000 1.166 187 N CA -0.155 52.979 53.050 0.139 0.000 0.831 187 N CB 0.294 38.839 38.487 0.098 0.000 1.008 187 N HN 0.189 nan 8.380 nan 0.000 0.472 188 D N -0.063 120.436 120.400 0.164 0.000 2.373 188 D HA 0.119 4.759 4.640 0.000 0.000 0.227 188 D C 0.491 176.878 176.300 0.145 0.000 1.091 188 D CA -0.198 53.886 54.000 0.140 0.000 0.840 188 D CB 1.118 41.998 40.800 0.134 0.000 1.060 188 D HN 0.075 nan 8.370 nan 0.000 0.502 189 S N 3.740 119.505 115.700 0.109 0.000 2.380 189 S HA -0.195 4.275 4.470 0.000 0.000 0.229 189 S C 1.553 176.216 174.600 0.105 0.000 1.043 189 S CA 0.966 59.228 58.200 0.103 0.000 1.038 189 S CB -0.035 63.227 63.200 0.104 0.000 0.872 189 S HN 0.607 nan 8.310 nan 0.000 0.456 190 N N 0.306 119.072 118.700 0.110 0.000 2.216 190 N HA -0.032 4.708 4.740 0.000 0.000 0.183 190 N C 1.556 177.113 175.510 0.078 0.000 1.017 190 N CA 1.034 54.139 53.050 0.092 0.000 0.861 190 N CB -0.445 38.092 38.487 0.084 0.000 0.986 190 N HN 0.569 nan 8.380 nan 0.000 0.428 191 Y N 2.430 122.706 120.300 -0.040 0.000 2.114 191 Y HA -0.251 4.299 4.550 0.000 0.000 0.284 191 Y C 2.698 178.527 175.900 -0.118 0.000 1.143 191 Y CA 2.463 60.511 58.100 -0.086 0.000 1.135 191 Y CB -0.655 37.749 38.460 -0.094 0.000 0.980 191 Y HN 0.133 nan 8.280 nan 0.000 0.499 192 T N -1.777 112.708 114.554 -0.114 0.000 2.803 192 T HA -0.226 4.124 4.350 0.000 0.000 0.269 192 T C 1.712 176.244 174.700 -0.281 0.000 1.052 192 T CA 1.836 63.746 62.100 -0.316 0.000 1.136 192 T CB -0.414 68.380 68.868 -0.125 0.000 0.864 192 T HN 0.357 nan 8.240 nan 0.000 0.467 193 K N 0.495 120.838 120.400 -0.095 0.000 2.155 193 K HA 0.188 4.508 4.320 0.000 0.000 0.203 193 K C 2.220 178.846 176.600 0.043 0.000 1.052 193 K CA 1.124 57.446 56.287 0.059 0.000 0.948 193 K CB -0.283 32.333 32.500 0.193 0.000 0.728 193 K HN 0.415 nan 8.250 nan 0.000 0.448 194 I N 0.705 121.246 120.570 -0.049 0.000 2.252 194 I HA -0.257 3.913 4.170 0.000 0.000 0.245 194 I C 2.360 178.379 176.117 -0.163 0.000 1.102 194 I CA 0.976 62.268 61.300 -0.014 0.000 1.385 194 I CB -0.456 37.529 38.000 -0.025 0.000 1.064 194 I HN 0.030 nan 8.210 nan 0.000 0.414 195 V N -0.051 119.643 119.914 -0.368 0.000 2.343 195 V HA -0.181 3.939 4.120 0.000 0.000 0.247 195 V C 2.534 178.468 176.094 -0.268 0.000 1.051 195 V CA 1.762 63.859 62.300 -0.338 0.000 1.036 195 V CB -1.093 30.422 31.823 -0.512 0.000 0.654 195 V HN 0.310 nan 8.190 nan 0.000 0.451 196 A N 0.528 123.090 122.820 -0.430 0.000 1.930 196 A HA 0.192 4.512 4.320 0.000 0.000 0.217 196 A C 2.473 179.660 177.584 -0.663 0.000 1.175 196 A CA 2.040 53.625 52.037 -0.754 0.000 0.627 196 A CB -1.024 17.137 19.000 -1.399 0.000 0.815 196 A HN 1.042 nan 8.150 nan 0.000 0.443 197 A N -0.665 122.037 122.820 -0.196 0.000 2.014 197 A HA 0.112 4.432 4.320 0.000 0.000 0.218 197 A C 2.153 179.690 177.584 -0.077 0.000 1.163 197 A CA 1.499 53.574 52.037 0.064 0.000 0.652 197 A CB -0.617 18.473 19.000 0.151 0.000 0.808 197 A HN 0.317 nan 8.150 nan 0.000 0.449 198 V N 0.141 120.000 119.914 -0.092 0.000 2.307 198 V HA -0.230 3.890 4.120 0.000 0.000 0.245 198 V C 2.282 178.517 176.094 0.236 0.000 1.045 198 V CA 2.414 64.749 62.300 0.058 0.000 1.024 198 V CB -0.679 31.201 31.823 0.095 0.000 0.651 198 V HN 0.672 nan 8.190 nan 0.000 0.449 199 D N -0.686 119.776 120.400 0.104 0.000 2.117 199 D HA -0.223 4.417 4.640 0.000 0.000 0.197 199 D C 2.183 178.601 176.300 0.197 0.000 0.987 199 D CA 1.575 55.694 54.000 0.198 0.000 0.829 199 D CB -0.099 40.820 40.800 0.198 0.000 0.961 199 D HN 0.321 nan 8.370 nan 0.000 0.460 200 M N -0.872 118.684 119.600 -0.073 0.000 2.117 200 M HA -0.119 4.361 4.480 0.000 0.000 0.262 200 M C 1.835 178.312 176.300 0.295 0.000 1.065 200 M CA 1.254 56.603 55.300 0.081 0.000 1.114 200 M CB -0.210 32.345 32.600 -0.075 0.000 1.361 200 M HN 0.163 nan 8.290 nan 0.000 0.408 201 F N 0.193 120.178 119.950 0.059 0.000 2.095 201 F HA -0.238 4.289 4.527 0.000 0.000 0.298 201 F C 1.314 177.103 175.800 -0.018 0.000 1.104 201 F CA 1.862 59.861 58.000 -0.001 0.000 1.232 201 F CB -0.244 38.516 39.000 -0.399 0.000 0.987 201 F HN 0.088 nan 8.300 nan 0.000 0.475 202 F N -1.664 118.431 119.950 0.243 0.000 2.743 202 F HA 0.014 4.541 4.527 0.000 0.000 0.297 202 F C 2.168 178.019 175.800 0.086 0.000 1.131 202 F CA 0.630 58.712 58.000 0.136 0.000 1.426 202 F CB -0.536 38.596 39.000 0.219 0.000 1.116 202 F HN 0.071 nan 8.300 nan 0.000 0.583 203 H N 0.007 119.177 119.070 0.167 0.000 2.428 203 H HA -0.162 4.394 4.556 0.000 0.000 0.296 203 H C 2.151 177.395 175.328 -0.140 0.000 1.062 203 H CA 1.753 57.845 56.048 0.073 0.000 1.350 203 H CB 0.132 29.975 29.762 0.135 0.000 1.403 203 H HN 0.176 nan 8.280 nan 0.000 0.533 204 M N -0.422 118.991 119.600 -0.312 0.000 2.160 204 M HA 0.090 4.570 4.480 0.000 0.000 0.264 204 M C -0.171 175.622 176.300 -0.845 0.000 1.073 204 M CA 1.330 56.139 55.300 -0.817 0.000 1.142 204 M CB 0.034 31.800 32.600 -1.389 0.000 1.358 204 M HN 0.112 nan 8.290 nan 0.000 0.422 205 F N 1.156 120.878 119.950 -0.380 0.000 2.441 205 F HA 0.359 4.886 4.527 0.000 0.000 0.337 205 F C 1.090 176.900 175.800 0.017 0.000 1.182 205 F CA -0.387 57.465 58.000 -0.247 0.000 1.279 205 F CB -0.384 38.337 39.000 -0.465 0.000 1.614 205 F HN 0.080 nan 8.300 nan 0.000 0.574 206 K N 0.623 121.060 120.400 0.062 0.000 2.097 206 K HA -0.112 4.208 4.320 0.000 0.000 0.205 206 K C 1.567 178.248 176.600 0.134 0.000 1.050 206 K CA 1.156 57.498 56.287 0.093 0.000 0.938 206 K CB 0.059 32.548 32.500 -0.020 0.000 0.718 206 K HN 0.358 nan 8.250 nan 0.000 0.442 207 K N 0.185 120.661 120.400 0.126 0.000 2.525 207 K HA -0.022 4.298 4.320 0.000 0.000 0.192 207 K C 0.495 177.179 176.600 0.139 0.000 1.029 207 K CA 0.029 56.380 56.287 0.106 0.000 1.029 207 K CB -0.018 32.524 32.500 0.070 0.000 0.814 207 K HN 0.231 nan 8.250 nan 0.000 0.503 208 H N 0.943 120.102 119.070 0.148 0.000 2.690 208 H HA -0.020 4.536 4.556 0.000 0.000 0.365 208 H C 0.493 175.854 175.328 0.054 0.000 1.142 208 H CA 0.630 56.774 56.048 0.159 0.000 1.417 208 H CB 1.186 31.164 29.762 0.360 0.000 1.446 208 H HN 0.064 nan 8.280 nan 0.000 0.599 209 E N 1.979 121.972 120.200 -0.345 0.000 2.047 209 E HA -0.109 4.241 4.350 0.000 0.000 0.191 209 E C 2.013 178.513 176.600 -0.167 0.000 0.987 209 E CA 1.362 57.637 56.400 -0.209 0.000 0.799 209 E CB -0.106 29.445 29.700 -0.248 0.000 0.752 209 E HN 0.440 nan 8.360 nan 0.000 0.449 210 C N 0.950 120.257 119.300 0.012 0.000 2.539 210 C HA 0.253 4.713 4.460 0.000 0.000 0.271 210 C C 2.289 176.587 174.990 -1.153 0.000 1.412 210 C CA 0.061 58.774 59.018 -0.509 0.000 1.729 210 C CB -1.543 26.154 27.740 -0.071 0.000 1.739 210 C HN 0.453 nan 8.230 nan 0.000 0.570 211 A N 1.227 123.583 122.820 -0.774 0.000 2.259 211 A HA -0.090 4.230 4.320 0.000 0.000 0.212 211 A C 2.193 179.384 177.584 -0.654 0.000 1.178 211 A CA 1.633 53.182 52.037 -0.814 0.000 0.734 211 A CB -0.419 18.518 19.000 -0.106 0.000 0.774 211 A HN 0.709 nan 8.150 nan 0.000 0.481 212 S N -1.113 114.165 115.700 -0.704 0.000 2.481 212 S HA -0.040 4.430 4.470 0.000 0.000 0.231 212 S C 1.573 175.686 174.600 -0.812 0.000 0.996 212 S CA 0.614 58.337 58.200 -0.795 0.000 0.942 212 S CB -0.922 62.040 63.200 -0.396 0.000 0.768 212 S HN 0.558 nan 8.310 nan 0.000 0.520 213 F N 1.947 121.576 119.950 -0.536 0.000 2.333 213 F HA -0.003 4.524 4.527 0.000 0.000 0.300 213 F C 2.955 178.599 175.800 -0.260 0.000 1.083 213 F CA 0.291 58.106 58.000 -0.308 0.000 1.395 213 F CB -0.172 38.706 39.000 -0.203 0.000 1.056 213 F HN 0.133 nan 8.300 nan 0.000 0.529 214 R N 0.611 120.982 120.500 -0.214 0.000 2.096 214 R HA -0.187 4.153 4.340 0.000 0.000 0.240 214 R C 0.120 176.478 176.300 0.097 0.000 1.139 214 R CA 1.185 57.282 56.100 -0.005 0.000 0.952 214 R CB -1.184 29.158 30.300 0.071 0.000 0.854 214 R HN 0.339 nan 8.270 nan 0.000 0.436 215 Y N -0.105 120.289 120.300 0.156 0.000 2.624 215 Y HA 0.332 4.882 4.550 0.000 0.000 0.354 215 Y C 1.373 177.372 175.900 0.165 0.000 1.051 215 Y CA -0.147 58.040 58.100 0.145 0.000 1.377 215 Y CB 0.472 39.000 38.460 0.112 0.000 1.168 215 Y HN 0.276 nan 8.280 nan 0.000 0.525 216 G N 1.535 110.492 108.800 0.261 0.000 2.797 216 G HA2 -0.267 3.693 3.960 0.000 0.000 0.195 216 G HA3 -0.267 3.693 3.960 0.000 0.000 0.195 216 G C 0.775 175.823 174.900 0.245 0.000 1.026 216 G CA 0.202 45.434 45.100 0.220 0.000 0.759 216 G HN 0.535 nan 8.290 nan 0.000 0.475 217 T N 0.391 115.092 114.554 0.245 0.000 3.054 217 T HA 0.396 4.746 4.350 0.000 0.000 0.255 217 T C 2.032 176.902 174.700 0.283 0.000 1.035 217 T CA 0.723 62.984 62.100 0.269 0.000 0.941 217 T CB -0.000 68.985 68.868 0.195 0.000 1.026 217 T HN 0.387 nan 8.240 nan 0.000 0.533 218 I N 1.528 122.260 120.570 0.270 0.000 2.394 218 I HA -0.077 4.093 4.170 0.000 0.000 0.251 218 I C 1.950 178.206 176.117 0.232 0.000 1.136 218 I CA 1.097 62.557 61.300 0.268 0.000 1.425 218 I CB 0.170 38.332 38.000 0.271 0.000 1.079 218 I HN 0.147 nan 8.210 nan 0.000 0.425 219 V N -1.934 118.099 119.914 0.198 0.000 3.383 219 V HA -0.117 4.003 4.120 0.000 0.000 0.272 219 V C 2.071 178.275 176.094 0.183 0.000 1.181 219 V CA 1.529 63.913 62.300 0.139 0.000 1.171 219 V CB -0.990 30.853 31.823 0.034 0.000 0.800 219 V HN 0.412 nan 8.190 nan 0.000 0.515 220 S N 0.273 116.139 115.700 0.276 0.000 2.456 220 S HA 0.101 4.571 4.470 0.000 0.000 0.224 220 S C 1.366 176.043 174.600 0.129 0.000 1.035 220 S CA -0.203 58.177 58.200 0.300 0.000 0.940 220 S CB -0.228 63.193 63.200 0.369 0.000 0.799 220 S HN 0.725 nan 8.310 nan 0.000 0.508 221 R N 0.385 120.929 120.500 0.074 0.000 2.446 221 R HA 0.063 4.403 4.340 0.000 0.000 0.325 221 R C -0.802 175.421 176.300 -0.129 0.000 0.997 221 R CA 0.457 56.339 56.100 -0.364 0.000 1.010 221 R CB -0.940 29.261 30.300 -0.166 0.000 0.946 221 R HN 0.418 nan 8.270 nan 0.000 0.422 222 F N 0.964 120.776 119.950 -0.230 0.000 2.965 222 F HA -0.273 4.254 4.527 0.000 0.000 0.287 222 F C 0.373 176.166 175.800 -0.012 0.000 0.790 222 F CA 0.595 58.534 58.000 -0.102 0.000 1.279 222 F CB -1.009 37.945 39.000 -0.077 0.000 1.409 222 F HN 0.585 nan 8.300 nan 0.000 0.446 223 K N 1.503 121.972 120.400 0.114 0.000 2.447 223 K HA 0.062 4.382 4.320 0.000 0.000 0.281 223 K C 0.586 177.266 176.600 0.133 0.000 1.031 223 K CA 0.926 57.289 56.287 0.128 0.000 1.019 223 K CB 0.250 32.831 32.500 0.134 0.000 0.918 223 K HN 0.274 nan 8.250 nan 0.000 0.476 224 D N 1.815 122.291 120.400 0.127 0.000 2.981 224 D HA -0.165 4.475 4.640 0.000 0.000 0.223 224 D C -0.516 175.885 176.300 0.169 0.000 1.151 224 D CA 0.815 54.886 54.000 0.119 0.000 0.827 224 D CB -1.872 38.986 40.800 0.097 0.000 1.101 224 D HN 0.476 nan 8.370 nan 0.000 0.426 225 C N -0.097 119.325 119.300 0.202 0.000 2.660 225 C HA 0.648 5.108 4.460 0.000 0.000 0.265 225 C C 2.189 177.288 174.990 0.182 0.000 1.573 225 C CA -0.122 59.046 59.018 0.251 0.000 1.751 225 C CB -0.447 27.497 27.740 0.340 0.000 3.033 225 C HN 0.548 nan 8.230 nan 0.000 0.511 226 A N 1.251 124.162 122.820 0.153 0.000 1.933 226 A HA 0.060 4.380 4.320 0.000 0.000 0.218 226 A C 2.367 180.111 177.584 0.266 0.000 1.175 226 A CA 2.033 54.167 52.037 0.162 0.000 0.628 226 A CB -0.551 18.508 19.000 0.099 0.000 0.814 226 A HN 0.655 nan 8.150 nan 0.000 0.444 227 A N -0.090 122.900 122.820 0.283 0.000 1.892 227 A HA -0.134 4.186 4.320 0.000 0.000 0.218 227 A C 2.175 180.010 177.584 0.418 0.000 1.188 227 A CA 1.622 53.929 52.037 0.451 0.000 0.631 227 A CB -0.671 18.514 19.000 0.309 0.000 0.822 227 A HN 0.488 nan 8.150 nan 0.000 0.447 228 L N -0.996 120.380 121.223 0.254 0.000 2.042 228 L HA -0.235 4.105 4.340 0.000 0.000 0.210 228 L C 3.087 180.065 176.870 0.180 0.000 1.076 228 L CA 1.140 56.099 54.840 0.197 0.000 0.749 228 L CB -0.527 41.551 42.059 0.032 0.000 0.893 228 L HN 0.482 nan 8.230 nan 0.000 0.432 229 A N -0.163 122.722 122.820 0.109 0.000 1.969 229 A HA -0.191 4.129 4.320 0.000 0.000 0.218 229 A C 2.368 180.057 177.584 0.175 0.000 1.169 229 A CA 2.035 54.107 52.037 0.058 0.000 0.635 229 A CB -0.758 18.255 19.000 0.021 0.000 0.810 229 A HN 0.537 nan 8.150 nan 0.000 0.445 230 T N -4.032 110.709 114.554 0.312 0.000 3.014 230 T HA -0.038 4.312 4.350 0.000 0.000 0.263 230 T C 1.616 176.565 174.700 0.415 0.000 1.078 230 T CA 1.125 63.419 62.100 0.323 0.000 1.135 230 T CB -0.370 68.672 68.868 0.291 0.000 0.895 230 T HN 0.266 nan 8.240 nan 0.000 0.480 231 F N 2.777 122.972 119.950 0.407 0.000 2.206 231 F HA 0.314 4.841 4.527 0.000 0.000 0.298 231 F C 2.282 178.213 175.800 0.218 0.000 1.090 231 F CA 0.475 58.740 58.000 0.442 0.000 1.323 231 F CB -0.866 38.398 39.000 0.440 0.000 1.028 231 F HN 0.241 nan 8.300 nan 0.000 0.492 232 G N -1.393 107.430 108.800 0.038 0.000 2.394 232 G HA2 -0.310 3.650 3.960 0.000 0.000 0.215 232 G HA3 -0.310 3.650 3.960 0.000 0.000 0.215 232 G C 1.507 176.382 174.900 -0.043 0.000 1.165 232 G CA 0.951 45.981 45.100 -0.117 0.000 0.784 232 G HN 0.489 nan 8.290 nan 0.000 0.535 233 H N 0.035 119.069 119.070 -0.060 0.000 2.387 233 H HA 0.020 4.576 4.556 0.000 0.000 0.299 233 H C 2.266 177.527 175.328 -0.111 0.000 1.090 233 H CA 1.228 57.230 56.048 -0.076 0.000 1.332 233 H CB -0.178 29.552 29.762 -0.054 0.000 1.386 233 H HN 0.234 nan 8.280 nan 0.000 0.516 234 L N -0.374 120.763 121.223 -0.143 0.000 2.056 234 L HA -0.117 4.223 4.340 0.000 0.000 0.207 234 L C 2.366 179.096 176.870 -0.234 0.000 1.078 234 L CA 1.490 56.185 54.840 -0.242 0.000 0.749 234 L CB -1.024 40.986 42.059 -0.082 0.000 0.901 234 L HN 0.419 nan 8.230 nan 0.000 0.433 235 C N -0.277 118.906 119.300 -0.196 0.000 2.429 235 C HA -0.119 4.342 4.460 0.000 0.000 0.277 235 C C 2.698 177.585 174.990 -0.172 0.000 1.262 235 C CA 0.461 59.368 59.018 -0.184 0.000 1.733 235 C CB -0.913 26.680 27.740 -0.246 0.000 2.010 235 C HN 0.448 nan 8.230 nan 0.000 0.483 236 K N 0.466 120.760 120.400 -0.175 0.000 2.097 236 K HA 0.031 4.351 4.320 0.000 0.000 0.205 236 K C 1.891 178.373 176.600 -0.197 0.000 1.050 236 K CA 0.992 57.191 56.287 -0.148 0.000 0.938 236 K CB -0.510 31.937 32.500 -0.088 0.000 0.718 236 K HN 0.427 nan 8.250 nan 0.000 0.442 237 I N 1.621 122.006 120.570 -0.309 0.000 2.584 237 I HA -0.151 4.019 4.170 0.000 0.000 0.255 237 I C 1.910 177.837 176.117 -0.317 0.000 1.145 237 I CA 1.322 62.414 61.300 -0.347 0.000 1.462 237 I CB -0.510 37.171 38.000 -0.532 0.000 1.102 237 I HN 0.216 nan 8.210 nan 0.000 0.433 238 T N -2.538 111.819 114.554 -0.327 0.000 3.035 238 T HA 0.120 4.470 4.350 0.000 0.000 0.259 238 T C 1.668 176.239 174.700 -0.214 0.000 1.078 238 T CA 0.820 62.720 62.100 -0.332 0.000 1.132 238 T CB 0.035 68.672 68.868 -0.385 0.000 0.900 238 T HN 0.419 nan 8.240 nan 0.000 0.480 239 G N 1.551 110.252 108.800 -0.166 0.000 2.184 239 G HA2 -0.277 3.683 3.960 0.000 0.000 0.264 239 G HA3 -0.277 3.683 3.960 0.000 0.000 0.264 239 G C 0.135 174.992 174.900 -0.071 0.000 0.975 239 G CA 0.537 45.572 45.100 -0.110 0.000 0.642 239 G HN 0.590 nan 8.290 nan 0.000 0.536 240 M N 1.166 120.730 119.600 -0.059 0.000 2.197 240 M HA 0.489 4.969 4.480 0.000 0.000 0.305 240 M C 1.370 177.677 176.300 0.011 0.000 1.162 240 M CA 0.162 55.466 55.300 0.006 0.000 1.099 240 M CB 0.945 33.588 32.600 0.072 0.000 1.430 240 M HN 0.459 nan 8.290 nan 0.000 0.481 241 S N -0.720 115.008 115.700 0.047 0.000 2.632 241 S HA 0.164 4.634 4.470 0.000 0.000 0.267 241 S C 1.163 175.807 174.600 0.073 0.000 1.276 241 S CA -0.174 58.051 58.200 0.041 0.000 0.998 241 S CB 0.916 64.149 63.200 0.055 0.000 0.953 241 S HN 0.844 nan 8.310 nan 0.000 0.547 242 T N -0.851 113.734 114.554 0.052 0.000 2.803 242 T HA -0.164 4.187 4.350 0.000 0.000 0.269 242 T C 1.396 176.257 174.700 0.268 0.000 1.052 242 T CA 1.374 63.552 62.100 0.130 0.000 1.136 242 T CB -0.682 68.257 68.868 0.119 0.000 0.864 242 T HN 0.768 nan 8.240 nan 0.000 0.467 243 E N 1.713 122.023 120.200 0.184 0.000 2.046 243 E HA -0.103 4.247 4.350 0.000 0.000 0.190 243 E C 1.831 178.544 176.600 0.187 0.000 0.982 243 E CA 1.188 57.690 56.400 0.170 0.000 0.800 243 E CB -0.642 29.127 29.700 0.115 0.000 0.756 243 E HN 0.435 nan 8.360 nan 0.000 0.449 244 D N 1.440 121.954 120.400 0.190 0.000 2.092 244 D HA -0.122 4.518 4.640 0.000 0.000 0.193 244 D C 2.212 178.723 176.300 0.351 0.000 0.994 244 D CA 1.131 55.277 54.000 0.242 0.000 0.828 244 D CB -0.287 40.651 40.800 0.229 0.000 0.963 244 D HN -0.019 nan 8.370 nan 0.000 0.450 245 V N 0.643 120.776 119.914 0.365 0.000 2.332 245 V HA -0.282 3.838 4.120 0.000 0.000 0.248 245 V C 2.421 178.807 176.094 0.488 0.000 1.055 245 V CA 2.105 64.695 62.300 0.483 0.000 1.038 245 V CB -0.840 31.286 31.823 0.506 0.000 0.651 245 V HN 0.274 nan 8.190 nan 0.000 0.450 246 T N 0.230 115.028 114.554 0.407 0.000 2.720 246 T HA -0.214 4.136 4.350 0.000 0.000 0.268 246 T C 1.924 176.711 174.700 0.144 0.000 1.037 246 T CA 2.172 64.430 62.100 0.262 0.000 1.144 246 T CB -0.511 68.476 68.868 0.198 0.000 0.864 246 T HN 0.804 nan 8.240 nan 0.000 0.444 247 T N -1.932 112.698 114.554 0.126 0.000 3.035 247 T HA -0.074 4.276 4.350 0.000 0.000 0.268 247 T C 1.446 176.070 174.700 -0.127 0.000 1.109 247 T CA 0.388 62.480 62.100 -0.013 0.000 1.119 247 T CB -0.568 68.273 68.868 -0.045 0.000 0.900 247 T HN 0.526 nan 8.240 nan 0.000 0.503 248 W N 0.890 122.133 121.300 -0.095 0.000 3.180 248 W HA 0.474 5.134 4.660 0.000 0.000 0.254 248 W C -0.027 176.412 176.519 -0.134 0.000 1.318 248 W CA -1.160 56.036 57.345 -0.247 0.000 1.608 248 W CB -0.241 28.723 29.460 -0.828 0.000 1.124 248 W HN 0.130 nan 8.180 nan 0.000 0.694 249 I N 1.357 121.916 120.570 -0.018 0.000 2.662 249 I HA -0.142 4.028 4.170 0.000 0.000 0.285 249 I C 0.816 176.793 176.117 -0.232 0.000 1.161 249 I CA 1.167 62.259 61.300 -0.348 0.000 1.415 249 I CB 0.434 38.239 38.000 -0.326 0.000 1.385 249 I HN -0.073 nan 8.210 nan 0.000 0.552 250 L N 5.977 127.051 121.223 -0.248 0.000 3.016 250 L HA 0.331 4.671 4.340 0.000 0.000 0.267 250 L C -0.253 176.554 176.870 -0.106 0.000 1.182 250 L CA -0.104 54.666 54.840 -0.116 0.000 0.997 250 L CB -0.218 41.834 42.059 -0.012 0.000 1.354 250 L HN 0.564 nan 8.230 nan 0.000 0.569 251 N N -0.363 118.229 118.700 -0.180 0.000 2.284 251 N HA 0.302 5.042 4.740 0.000 0.000 0.300 251 N C 0.556 176.001 175.510 -0.109 0.000 1.047 251 N CA -0.724 52.259 53.050 -0.112 0.000 0.821 251 N CB 1.820 40.251 38.487 -0.092 0.000 1.337 251 N HN -0.072 nan 8.380 nan 0.000 0.482 252 R N 1.283 121.745 120.500 -0.064 0.000 2.117 252 R HA -0.169 4.171 4.340 0.000 0.000 0.243 252 R C 0.749 177.017 176.300 -0.053 0.000 1.143 252 R CA 1.576 57.645 56.100 -0.053 0.000 0.968 252 R CB 0.104 30.384 30.300 -0.033 0.000 0.863 252 R HN 0.689 nan 8.270 nan 0.000 0.444 253 E N -0.251 119.920 120.200 -0.048 0.000 2.478 253 E HA -0.031 4.319 4.350 0.000 0.000 0.194 253 E C 1.821 178.407 176.600 -0.024 0.000 1.045 253 E CA 0.367 56.747 56.400 -0.033 0.000 0.868 253 E CB 0.085 29.769 29.700 -0.026 0.000 0.885 253 E HN 0.230 nan 8.360 nan 0.000 0.505 254 V N 1.549 121.429 119.914 -0.058 0.000 2.446 254 V HA -0.026 4.094 4.120 0.000 0.000 0.244 254 V C 2.547 178.598 176.094 -0.071 0.000 1.039 254 V CA 1.371 63.641 62.300 -0.051 0.000 1.045 254 V CB -0.624 31.053 31.823 -0.244 0.000 0.681 254 V HN 0.328 nan 8.190 nan 0.000 0.459 255 A N 0.397 123.153 122.820 -0.108 0.000 1.883 255 A HA -0.286 4.034 4.320 0.000 0.000 0.217 255 A C 1.984 179.526 177.584 -0.070 0.000 1.186 255 A CA 2.239 54.219 52.037 -0.094 0.000 0.624 255 A CB -0.732 18.217 19.000 -0.085 0.000 0.822 255 A HN 0.517 nan 8.150 nan 0.000 0.444 256 D N -0.341 120.028 120.400 -0.052 0.000 2.116 256 D HA -0.167 4.473 4.640 0.000 0.000 0.193 256 D C 1.935 178.208 176.300 -0.046 0.000 0.998 256 D CA 1.725 55.702 54.000 -0.039 0.000 0.836 256 D CB -0.480 40.303 40.800 -0.028 0.000 0.951 256 D HN 0.677 nan 8.370 nan 0.000 0.449 257 E N -0.313 119.860 120.200 -0.045 0.000 2.077 257 E HA -0.184 4.166 4.350 0.000 0.000 0.193 257 E C 1.952 178.460 176.600 -0.153 0.000 0.989 257 E CA 0.810 57.172 56.400 -0.064 0.000 0.800 257 E CB -0.102 29.600 29.700 0.002 0.000 0.746 257 E HN 0.103 nan 8.360 nan 0.000 0.452 258 M N 0.614 120.098 119.600 -0.195 0.000 2.080 258 M HA -0.150 4.330 4.480 0.000 0.000 0.260 258 M C 2.069 178.263 176.300 -0.177 0.000 1.068 258 M CA 1.441 56.562 55.300 -0.298 0.000 1.109 258 M CB -0.298 32.153 32.600 -0.249 0.000 1.342 258 M HN -0.037 nan 8.290 nan 0.000 0.405 259 V N 0.386 120.241 119.914 -0.098 0.000 2.332 259 V HA -0.321 3.799 4.120 0.000 0.000 0.248 259 V C 2.504 178.595 176.094 -0.006 0.000 1.055 259 V CA 2.358 64.631 62.300 -0.044 0.000 1.038 259 V CB -1.034 30.771 31.823 -0.030 0.000 0.651 259 V HN 0.697 nan 8.190 nan 0.000 0.450 260 Q N -0.673 119.123 119.800 -0.008 0.000 2.061 260 Q HA -0.257 4.083 4.340 0.000 0.000 0.204 260 Q C 2.234 178.288 176.000 0.090 0.000 0.984 260 Q CA 2.189 58.020 55.803 0.047 0.000 0.846 260 Q CB -0.144 28.585 28.738 -0.016 0.000 0.902 260 Q HN 0.579 nan 8.270 nan 0.000 0.421 261 M N -0.712 118.895 119.600 0.012 0.000 2.319 261 M HA -0.059 4.421 4.480 0.000 0.000 0.265 261 M C 0.981 177.425 176.300 0.239 0.000 1.068 261 M CA 0.710 56.083 55.300 0.121 0.000 1.118 261 M CB 0.269 32.859 32.600 -0.016 0.000 1.395 261 M HN 0.237 nan 8.290 nan 0.000 0.435 262 M N 0.612 120.275 119.600 0.106 0.000 2.626 262 M HA 0.223 4.703 4.480 0.000 0.000 0.262 262 M C -0.353 176.014 176.300 0.111 0.000 1.256 262 M CA -0.337 55.027 55.300 0.107 0.000 0.981 262 M CB -1.033 31.585 32.600 0.031 0.000 1.492 262 M HN 0.108 nan 8.290 nan 0.000 0.474 263 L N 2.540 123.850 121.223 0.146 0.000 2.540 263 L HA 0.045 4.385 4.340 0.000 0.000 0.276 263 L C -1.203 175.703 176.870 0.061 0.000 1.212 263 L CA -0.260 54.607 54.840 0.044 0.000 0.893 263 L CB 0.370 42.355 42.059 -0.124 0.000 1.138 263 L HN 0.078 nan 8.230 nan 0.000 0.491 264 P HA -0.091 nan 4.420 nan 0.000 0.216 264 P C 0.599 177.937 177.300 0.064 0.000 1.153 264 P CA 1.333 64.460 63.100 0.044 0.000 0.858 264 P CB 0.158 31.871 31.700 0.022 0.000 0.789 265 G N -0.745 108.095 108.800 0.068 0.000 4.294 265 G HA2 0.055 4.015 3.960 0.000 0.000 0.301 265 G HA3 0.055 4.015 3.960 0.000 0.000 0.301 265 G C 0.647 175.674 174.900 0.212 0.000 1.321 265 G CA -0.167 44.998 45.100 0.108 0.000 1.190 265 G HN 0.065 nan 8.290 nan 0.000 0.600 266 Q N 0.191 120.125 119.800 0.224 0.000 2.217 266 Q HA 0.117 4.457 4.340 0.000 0.000 0.217 266 Q C 0.578 176.737 176.000 0.265 0.000 0.844 266 Q CA -0.090 55.946 55.803 0.387 0.000 0.957 266 Q CB 0.517 29.523 28.738 0.445 0.000 1.127 266 Q HN 0.763 nan 8.270 nan 0.000 0.503 267 E N 0.489 120.717 120.200 0.047 0.000 2.586 267 E HA -0.226 4.124 4.350 0.000 0.000 0.259 267 E C 0.827 177.453 176.600 0.043 0.000 1.107 267 E CA 0.618 56.977 56.400 -0.067 0.000 0.754 267 E CB -2.020 27.446 29.700 -0.390 0.000 1.335 267 E HN 0.543 nan 8.360 nan 0.000 0.411 268 I N -1.806 118.823 120.570 0.097 0.000 2.761 268 I HA -0.116 4.054 4.170 0.000 0.000 0.261 268 I C 1.590 177.777 176.117 0.116 0.000 1.198 268 I CA 1.393 62.759 61.300 0.110 0.000 1.482 268 I CB -0.112 37.923 38.000 0.057 0.000 1.100 268 I HN -0.026 nan 8.210 nan 0.000 0.445 269 D N 0.825 121.274 120.400 0.082 0.000 2.340 269 D HA 0.061 4.701 4.640 0.000 0.000 0.217 269 D C 0.564 176.898 176.300 0.057 0.000 1.081 269 D CA -0.126 53.916 54.000 0.070 0.000 0.842 269 D CB -0.116 40.719 40.800 0.059 0.000 0.934 269 D HN 0.330 nan 8.370 nan 0.000 0.511 270 K N 0.110 120.539 120.400 0.049 0.000 2.295 270 K HA 0.422 4.742 4.320 0.000 0.000 0.270 270 K C 1.100 177.733 176.600 0.055 0.000 1.011 270 K CA -0.007 56.296 56.287 0.027 0.000 0.953 270 K CB 1.297 33.789 32.500 -0.013 0.000 0.956 270 K HN -0.023 nan 8.250 nan 0.000 0.477 271 A N 3.431 126.271 122.820 0.033 0.000 1.855 271 A HA -0.100 4.220 4.320 0.000 0.000 0.215 271 A C -0.084 177.567 177.584 0.112 0.000 1.191 271 A CA 1.553 53.624 52.037 0.057 0.000 0.613 271 A CB -0.108 18.877 19.000 -0.025 0.000 0.829 271 A HN 0.833 nan 8.150 nan 0.000 0.442 272 D N -1.017 119.403 120.400 0.033 0.000 2.443 272 D HA 0.464 5.104 4.640 0.000 0.000 0.281 272 D C -0.723 175.696 176.300 0.198 0.000 1.210 272 D CA 0.066 54.109 54.000 0.071 0.000 0.875 272 D CB 1.194 41.818 40.800 -0.294 0.000 1.125 272 D HN 0.174 nan 8.370 nan 0.000 0.503 273 S N 0.094 115.886 115.700 0.154 0.000 2.689 273 S HA 0.346 4.816 4.470 0.000 0.000 0.306 273 S C 0.356 175.099 174.600 0.239 0.000 1.104 273 S CA -0.553 57.732 58.200 0.142 0.000 0.973 273 S CB 0.754 63.995 63.200 0.068 0.000 1.121 273 S HN 0.402 nan 8.310 nan 0.000 0.523 274 Y N 1.288 121.833 120.300 0.408 0.000 2.509 274 Y HA -0.048 4.502 4.550 0.000 0.000 0.293 274 Y C 2.393 178.595 175.900 0.502 0.000 1.133 274 Y CA 0.612 59.034 58.100 0.537 0.000 1.283 274 Y CB 0.052 38.842 38.460 0.550 0.000 1.001 274 Y HN 0.575 nan 8.280 nan 0.000 0.555 275 M N 1.438 121.392 119.600 0.590 0.000 2.108 275 M HA -0.139 4.341 4.480 0.000 0.000 0.261 275 M C -1.211 175.094 176.300 0.008 0.000 1.066 275 M CA 1.952 57.490 55.300 0.397 0.000 1.107 275 M CB -1.536 31.282 32.600 0.363 0.000 1.356 275 M HN 0.032 nan 8.290 nan 0.000 0.406 276 P HA -0.080 nan 4.420 nan 0.000 0.230 276 P C -0.088 176.698 177.300 -0.855 0.000 1.158 276 P CA 1.155 63.602 63.100 -1.088 0.000 0.769 276 P CB -0.351 30.198 31.700 -1.919 0.000 0.807 277 Y N -0.833 119.426 120.300 -0.068 0.000 2.708 277 Y HA 0.235 4.785 4.550 0.000 0.000 0.287 277 Y C 1.793 177.723 175.900 0.051 0.000 1.145 277 Y CA -0.622 57.442 58.100 -0.061 0.000 1.249 277 Y CB -1.041 37.313 38.460 -0.177 0.000 1.152 277 Y HN -0.127 nan 8.280 nan 0.000 0.532 278 L N -2.285 119.016 121.223 0.131 0.000 2.131 278 L HA -0.152 4.188 4.340 0.000 0.000 0.210 278 L C 1.558 178.458 176.870 0.049 0.000 1.092 278 L CA 1.530 56.432 54.840 0.104 0.000 0.759 278 L CB -0.313 41.815 42.059 0.114 0.000 0.903 278 L HN 0.085 nan 8.230 nan 0.000 0.435 279 I N 0.705 121.312 120.570 0.062 0.000 2.206 279 I HA -0.149 4.021 4.170 0.000 0.000 0.239 279 I C 2.122 178.270 176.117 0.052 0.000 1.078 279 I CA 1.277 62.608 61.300 0.053 0.000 1.367 279 I CB -1.276 36.769 38.000 0.074 0.000 1.078 279 I HN 0.301 nan 8.210 nan 0.000 0.413 280 D N 0.402 120.826 120.400 0.041 0.000 2.264 280 D HA -0.124 4.516 4.640 0.000 0.000 0.208 280 D C 1.702 177.984 176.300 -0.030 0.000 0.966 280 D CA 0.900 54.887 54.000 -0.022 0.000 0.864 280 D CB -0.084 40.665 40.800 -0.086 0.000 0.933 280 D HN 0.169 nan 8.370 nan 0.000 0.499 281 F N 0.236 120.199 119.950 0.022 0.000 2.773 281 F HA 0.243 4.770 4.527 0.000 0.000 0.304 281 F C 1.779 177.498 175.800 -0.135 0.000 1.129 281 F CA -0.173 57.799 58.000 -0.045 0.000 1.378 281 F CB -0.355 38.629 39.000 -0.027 0.000 1.095 281 F HN -0.073 nan 8.300 nan 0.000 0.565 282 G N 0.831 109.664 108.800 0.054 0.000 2.283 282 G HA2 -0.314 3.646 3.960 0.000 0.000 0.280 282 G HA3 -0.314 3.646 3.960 0.000 0.000 0.280 282 G C 1.111 175.875 174.900 -0.227 0.000 1.029 282 G CA 0.621 45.701 45.100 -0.034 0.000 0.840 282 G HN 0.477 nan 8.290 nan 0.000 0.505 283 L N -0.772 120.226 121.223 -0.375 0.000 2.418 283 L HA 0.307 4.647 4.340 0.000 0.000 0.218 283 L C 1.405 178.054 176.870 -0.369 0.000 1.125 283 L CA 1.117 55.465 54.840 -0.820 0.000 0.835 283 L CB 0.197 41.770 42.059 -0.809 0.000 0.953 283 L HN 0.383 nan 8.230 nan 0.000 0.454 284 S N -1.676 113.928 115.700 -0.159 0.000 2.546 284 S HA 0.356 4.826 4.470 0.000 0.000 0.272 284 S C 0.363 174.943 174.600 -0.034 0.000 1.140 284 S CA -0.562 57.596 58.200 -0.071 0.000 0.920 284 S CB 1.927 65.096 63.200 -0.052 0.000 1.083 284 S HN 0.002 nan 8.310 nan 0.000 0.476 285 S N 2.644 118.329 115.700 -0.024 0.000 2.535 285 S HA 0.320 4.790 4.470 0.000 0.000 0.214 285 S C -0.001 174.586 174.600 -0.020 0.000 0.980 285 S CA 0.009 58.202 58.200 -0.011 0.000 0.907 285 S CB 0.002 63.200 63.200 -0.003 0.000 0.790 285 S HN 0.574 nan 8.310 nan 0.000 0.510 286 K N 1.637 122.009 120.400 -0.046 0.000 2.729 286 K HA 0.219 4.539 4.320 0.000 0.000 0.269 286 K C -0.859 175.668 176.600 -0.121 0.000 1.065 286 K CA 0.058 56.305 56.287 -0.067 0.000 1.000 286 K CB 1.346 33.803 32.500 -0.072 0.000 1.283 286 K HN 0.001 nan 8.250 nan 0.000 0.491 287 S N 3.746 119.396 115.700 -0.084 0.000 2.537 287 S HA 0.180 4.650 4.470 0.000 0.000 0.286 287 S C -1.624 172.807 174.600 -0.281 0.000 1.299 287 S CA -0.903 57.233 58.200 -0.107 0.000 1.067 287 S CB 0.582 63.810 63.200 0.048 0.000 0.864 287 S HN 0.407 nan 8.310 nan 0.000 0.494 288 P HA 0.059 nan 4.420 nan 0.000 0.234 288 P C -0.437 176.425 177.300 -0.730 0.000 1.167 288 P CA 0.857 63.422 63.100 -0.892 0.000 0.763 288 P CB -0.034 30.731 31.700 -1.557 0.000 0.835 289 Y N -1.845 118.430 120.300 -0.041 0.000 2.500 289 Y HA 0.210 4.760 4.550 0.000 0.000 0.246 289 Y C 1.379 177.297 175.900 0.031 0.000 1.146 289 Y CA -0.624 57.484 58.100 0.014 0.000 1.230 289 Y CB -0.559 37.946 38.460 0.076 0.000 1.214 289 Y HN -0.129 nan 8.280 nan 0.000 0.526 290 S N -0.927 114.826 115.700 0.088 0.000 2.624 290 S HA 0.132 4.602 4.470 0.000 0.000 0.263 290 S C 1.333 175.942 174.600 0.015 0.000 1.287 290 S CA -0.043 58.190 58.200 0.054 0.000 0.990 290 S CB 1.471 64.682 63.200 0.017 0.000 0.950 290 S HN 0.188 nan 8.310 nan 0.000 0.561 291 S N 0.509 116.162 115.700 -0.079 0.000 2.368 291 S HA -0.083 4.387 4.470 0.000 0.000 0.224 291 S C 1.969 176.532 174.600 -0.062 0.000 1.029 291 S CA 1.042 59.115 58.200 -0.212 0.000 0.988 291 S CB -0.716 62.129 63.200 -0.592 0.000 0.838 291 S HN 0.575 nan 8.310 nan 0.000 0.462 292 V N 1.885 121.775 119.914 -0.041 0.000 2.324 292 V HA -0.144 3.976 4.120 0.000 0.000 0.250 292 V C 2.114 178.205 176.094 -0.004 0.000 1.060 292 V CA 1.508 63.802 62.300 -0.010 0.000 1.042 292 V CB -0.412 31.406 31.823 -0.008 0.000 0.650 292 V HN 0.326 nan 8.190 nan 0.000 0.450 293 K N 0.130 120.521 120.400 -0.015 0.000 2.374 293 K HA 0.171 4.491 4.320 0.000 0.000 0.196 293 K C 0.362 176.960 176.600 -0.004 0.000 1.023 293 K CA 0.145 56.415 56.287 -0.029 0.000 1.103 293 K CB 0.079 32.532 32.500 -0.079 0.000 0.848 293 K HN 0.479 nan 8.250 nan 0.000 0.528 294 N N 1.001 119.730 118.700 0.049 0.000 2.642 294 N HA 0.133 4.873 4.740 0.000 0.000 0.308 294 N C -2.380 173.271 175.510 0.236 0.000 1.914 294 N CA -1.035 52.096 53.050 0.135 0.000 0.893 294 N CB 1.499 40.081 38.487 0.159 0.000 1.322 294 N HN -0.076 nan 8.380 nan 0.000 0.490 295 P HA -0.009 nan 4.420 nan 0.000 0.217 295 P C 1.406 178.855 177.300 0.248 0.000 1.151 295 P CA 0.855 64.065 63.100 0.184 0.000 0.828 295 P CB 0.478 32.225 31.700 0.080 0.000 0.788 296 A N -0.693 122.244 122.820 0.197 0.000 1.873 296 A HA -0.181 4.139 4.320 0.000 0.000 0.215 296 A C 2.148 179.947 177.584 0.359 0.000 1.186 296 A CA 1.373 53.535 52.037 0.209 0.000 0.616 296 A CB -1.868 17.196 19.000 0.107 0.000 0.823 296 A HN 0.161 nan 8.150 nan 0.000 0.442 297 F N 0.004 120.094 119.950 0.233 0.000 2.134 297 F HA -0.185 4.342 4.527 0.000 0.000 0.299 297 F C 2.198 178.262 175.800 0.441 0.000 1.097 297 F CA 2.346 60.542 58.000 0.327 0.000 1.264 297 F CB -0.467 38.661 39.000 0.212 0.000 1.001 297 F HN 0.453 nan 8.300 nan 0.000 0.479 298 H N -0.645 118.645 119.070 0.366 0.000 2.290 298 H HA -0.236 4.320 4.556 0.000 0.000 0.298 298 H C 2.098 177.513 175.328 0.145 0.000 1.087 298 H CA 2.564 58.753 56.048 0.234 0.000 1.291 298 H CB -0.890 29.034 29.762 0.269 0.000 1.369 298 H HN 0.378 nan 8.280 nan 0.000 0.492 299 F N -0.496 119.538 119.950 0.140 0.000 2.069 299 F HA -0.249 4.278 4.527 0.000 0.000 0.298 299 F C 2.310 178.127 175.800 0.028 0.000 1.113 299 F CA 2.023 60.057 58.000 0.056 0.000 1.214 299 F CB -0.723 38.343 39.000 0.111 0.000 0.978 299 F HN 0.382 nan 8.300 nan 0.000 0.474 300 W N 1.338 122.657 121.300 0.032 0.000 2.333 300 W HA -0.088 4.572 4.660 0.000 0.000 0.316 300 W C 2.383 178.761 176.519 -0.234 0.000 1.215 300 W CA 2.488 59.793 57.345 -0.066 0.000 1.278 300 W CB -1.107 28.376 29.460 0.039 0.000 1.154 300 W HN 0.080 nan 8.180 nan 0.000 0.486 301 G N -0.424 108.116 108.800 -0.434 0.000 2.418 301 G HA2 -0.324 3.636 3.960 0.000 0.000 0.217 301 G HA3 -0.324 3.636 3.960 0.000 0.000 0.217 301 G C 1.363 175.917 174.900 -0.577 0.000 1.158 301 G CA 1.230 45.879 45.100 -0.752 0.000 0.771 301 G HN 0.367 nan 8.290 nan 0.000 0.545 302 Q N -0.717 118.798 119.800 -0.475 0.000 2.245 302 Q HA 0.166 4.506 4.340 0.000 0.000 0.201 302 Q C 2.280 178.041 176.000 -0.398 0.000 0.955 302 Q CA 0.430 55.997 55.803 -0.393 0.000 0.870 302 Q CB -0.163 28.324 28.738 -0.417 0.000 0.945 302 Q HN 0.446 nan 8.270 nan 0.000 0.461 303 L N -0.630 120.280 121.223 -0.521 0.000 2.023 303 L HA -0.108 4.232 4.340 0.000 0.000 0.205 303 L C 1.867 178.509 176.870 -0.380 0.000 1.073 303 L CA 2.081 56.643 54.840 -0.463 0.000 0.745 303 L CB -0.992 40.703 42.059 -0.606 0.000 0.900 303 L HN 0.161 nan 8.230 nan 0.000 0.435 304 T N 0.393 114.646 114.554 -0.500 0.000 2.607 304 T HA -0.278 4.072 4.350 0.000 0.000 0.267 304 T C 1.950 176.372 174.700 -0.464 0.000 1.049 304 T CA 1.771 63.557 62.100 -0.523 0.000 1.162 304 T CB -0.993 67.419 68.868 -0.759 0.000 0.863 304 T HN 0.541 nan 8.240 nan 0.000 0.424 305 A N 1.377 123.917 122.820 -0.466 0.000 1.915 305 A HA -0.170 4.150 4.320 0.000 0.000 0.220 305 A C 2.305 179.727 177.584 -0.270 0.000 1.198 305 A CA 2.095 53.904 52.037 -0.380 0.000 0.647 305 A CB -1.044 17.779 19.000 -0.294 0.000 0.825 305 A HN 0.435 nan 8.150 nan 0.000 0.456 306 L N -0.900 120.188 121.223 -0.226 0.000 2.017 306 L HA -0.104 4.236 4.340 0.000 0.000 0.208 306 L C 2.120 178.892 176.870 -0.163 0.000 1.073 306 L CA 1.603 56.348 54.840 -0.158 0.000 0.745 306 L CB -0.460 41.523 42.059 -0.127 0.000 0.894 306 L HN 0.268 nan 8.230 nan 0.000 0.432 307 L N -0.537 120.575 121.223 -0.185 0.000 2.129 307 L HA -0.200 4.140 4.340 0.000 0.000 0.212 307 L C 2.195 178.977 176.870 -0.146 0.000 1.087 307 L CA 1.294 56.037 54.840 -0.162 0.000 0.757 307 L CB -1.537 40.433 42.059 -0.148 0.000 0.896 307 L HN 0.313 nan 8.230 nan 0.000 0.434 308 L N -0.873 120.232 121.223 -0.197 0.000 2.627 308 L HA 0.033 4.373 4.340 0.000 0.000 0.233 308 L C 1.086 177.851 176.870 -0.175 0.000 1.144 308 L CA 0.578 55.298 54.840 -0.200 0.000 0.892 308 L CB -1.052 40.821 42.059 -0.310 0.000 1.039 308 L HN 0.343 nan 8.230 nan 0.000 0.442 309 R N -1.402 119.005 120.500 -0.155 0.000 3.701 309 R HA -0.133 4.207 4.340 0.000 0.000 0.350 309 R C 0.494 176.736 176.300 -0.097 0.000 1.134 309 R CA 0.696 56.723 56.100 -0.122 0.000 0.884 309 R CB -1.904 28.327 30.300 -0.114 0.000 1.505 309 R HN 0.284 nan 8.270 nan 0.000 0.500 310 S N -0.529 115.113 115.700 -0.097 0.000 2.560 310 S HA 0.144 4.614 4.470 0.000 0.000 0.284 310 S C 1.581 176.174 174.600 -0.012 0.000 1.327 310 S CA 0.511 58.701 58.200 -0.017 0.000 1.055 310 S CB 0.997 64.232 63.200 0.058 0.000 0.868 310 S HN 0.326 nan 8.310 nan 0.000 0.506 311 T N 3.344 117.902 114.554 0.006 0.000 3.040 311 T HA 0.159 4.509 4.350 0.000 0.000 0.252 311 T C 1.784 176.470 174.700 -0.023 0.000 1.064 311 T CA -0.108 61.982 62.100 -0.016 0.000 1.110 311 T CB -0.122 68.734 68.868 -0.021 0.000 0.921 311 T HN 0.618 nan 8.240 nan 0.000 0.480 312 R N 1.739 122.221 120.500 -0.031 0.000 2.097 312 R HA -0.002 4.338 4.340 0.000 0.000 0.236 312 R C 2.944 179.215 176.300 -0.049 0.000 1.135 312 R CA 1.673 57.724 56.100 -0.081 0.000 0.934 312 R CB -0.852 29.306 30.300 -0.237 0.000 0.846 312 R HN 0.463 nan 8.270 nan 0.000 0.431 313 A N 1.179 123.983 122.820 -0.026 0.000 1.986 313 A HA -0.240 4.080 4.320 0.000 0.000 0.220 313 A C 2.092 179.652 177.584 -0.040 0.000 1.171 313 A CA 1.598 53.607 52.037 -0.047 0.000 0.640 313 A CB -0.635 18.324 19.000 -0.068 0.000 0.811 313 A HN 0.327 nan 8.150 nan 0.000 0.451 314 R N -0.439 120.043 120.500 -0.029 0.000 2.190 314 R HA -0.236 4.104 4.340 0.000 0.000 0.255 314 R C 0.556 176.855 176.300 -0.002 0.000 1.143 314 R CA 2.144 58.234 56.100 -0.017 0.000 0.965 314 R CB -0.220 30.069 30.300 -0.018 0.000 0.889 314 R HN 0.524 nan 8.270 nan 0.000 0.448 315 N N -0.622 118.077 118.700 -0.002 0.000 2.234 315 N HA 0.157 4.897 4.740 0.000 0.000 0.227 315 N C -0.934 174.596 175.510 0.033 0.000 1.151 315 N CA 0.368 53.427 53.050 0.014 0.000 0.865 315 N CB 1.224 39.716 38.487 0.007 0.000 1.066 315 N HN 0.232 nan 8.380 nan 0.000 0.515 316 A N 1.436 124.275 122.820 0.032 0.000 2.407 316 A HA 0.233 4.553 4.320 0.000 0.000 0.248 316 A C 0.871 178.523 177.584 0.114 0.000 1.082 316 A CA -0.501 51.581 52.037 0.074 0.000 0.785 316 A CB 0.436 19.446 19.000 0.016 0.000 1.020 316 A HN 0.302 nan 8.150 nan 0.000 0.489 317 R N 2.398 123.002 120.500 0.173 0.000 2.537 317 R HA 0.095 4.435 4.340 0.000 0.000 0.280 317 R C -0.368 176.066 176.300 0.223 0.000 1.058 317 R CA -0.003 56.200 56.100 0.171 0.000 1.057 317 R CB 0.375 30.766 30.300 0.152 0.000 0.973 317 R HN 0.779 nan 8.270 nan 0.000 0.438 318 Q N 4.785 124.703 119.800 0.196 0.000 2.337 318 Q HA 0.274 4.614 4.340 0.000 0.000 0.255 318 Q C -2.116 174.020 176.000 0.227 0.000 0.997 318 Q CA -1.972 53.979 55.803 0.248 0.000 0.925 318 Q CB 1.083 29.926 28.738 0.176 0.000 1.212 318 Q HN 0.468 nan 8.270 nan 0.000 0.436 319 P HA 0.089 nan 4.420 nan 0.000 0.272 319 P C -1.164 176.233 177.300 0.161 0.000 1.254 319 P CA -0.149 63.059 63.100 0.181 0.000 0.795 319 P CB 0.641 32.445 31.700 0.172 0.000 1.022 320 D N -0.266 120.186 120.400 0.086 0.000 2.269 320 D HA 0.229 4.869 4.640 0.000 0.000 0.244 320 D C -0.423 175.847 176.300 -0.051 0.000 0.992 320 D CA 0.013 54.051 54.000 0.063 0.000 0.894 320 D CB 0.386 41.223 40.800 0.062 0.000 1.248 320 D HN 0.356 nan 8.370 nan 0.000 0.468 321 D N 0.248 120.584 120.400 -0.107 0.000 2.775 321 D HA -0.146 4.494 4.640 0.000 0.000 0.235 321 D C -0.148 176.011 176.300 -0.235 0.000 1.120 321 D CA 0.624 54.537 54.000 -0.145 0.000 0.708 321 D CB -1.424 39.336 40.800 -0.068 0.000 1.084 321 D HN 0.473 nan 8.370 nan 0.000 0.434 322 I N -3.543 116.742 120.570 -0.475 0.000 3.002 322 I HA 0.471 4.641 4.170 0.000 0.000 0.310 322 I C 0.020 175.724 176.117 -0.688 0.000 1.087 322 I CA -1.176 59.824 61.300 -0.501 0.000 1.017 322 I CB 1.733 39.454 38.000 -0.466 0.000 1.226 322 I HN -0.274 nan 8.210 nan 0.000 0.443 323 E N 2.815 122.776 120.200 -0.399 0.000 1.802 323 E HA 0.156 4.506 4.350 0.000 0.000 0.265 323 E C -0.399 176.075 176.600 -0.211 0.000 1.168 323 E CA -0.184 56.064 56.400 -0.254 0.000 1.033 323 E CB -0.167 29.475 29.700 -0.096 0.000 1.095 323 E HN 0.589 nan 8.360 nan 0.000 0.436 324 Y N 1.362 121.564 120.300 -0.165 0.000 2.102 324 Y HA -0.349 4.201 4.550 0.000 0.000 0.280 324 Y C 3.035 178.978 175.900 0.072 0.000 1.178 324 Y CA 1.624 59.592 58.100 -0.219 0.000 1.146 324 Y CB -0.552 37.811 38.460 -0.162 0.000 0.968 324 Y HN 0.489 nan 8.280 nan 0.000 0.504 325 T N -3.398 111.313 114.554 0.262 0.000 2.652 325 T HA -0.253 4.097 4.350 0.000 0.000 0.267 325 T C 2.081 176.920 174.700 0.232 0.000 1.039 325 T CA 1.559 63.804 62.100 0.242 0.000 1.153 325 T CB -0.996 67.974 68.868 0.170 0.000 0.863 325 T HN 0.262 nan 8.240 nan 0.000 0.428 326 S N 0.485 116.287 115.700 0.170 0.000 2.368 326 S HA 0.003 4.473 4.470 0.000 0.000 0.225 326 S C 1.989 176.719 174.600 0.217 0.000 1.030 326 S CA 0.689 58.988 58.200 0.165 0.000 0.999 326 S CB -0.575 62.685 63.200 0.100 0.000 0.844 326 S HN 0.297 nan 8.310 nan 0.000 0.459 327 L N 1.240 122.606 121.223 0.238 0.000 2.017 327 L HA -0.045 4.295 4.340 0.000 0.000 0.208 327 L C 2.831 180.004 176.870 0.506 0.000 1.073 327 L CA 2.120 57.184 54.840 0.374 0.000 0.745 327 L CB -2.003 40.302 42.059 0.410 0.000 0.894 327 L HN 0.362 nan 8.230 nan 0.000 0.432 328 T N -1.898 112.980 114.554 0.541 0.000 2.746 328 T HA -0.208 4.142 4.350 0.000 0.000 0.267 328 T C 2.028 176.989 174.700 0.435 0.000 1.039 328 T CA 2.102 64.535 62.100 0.555 0.000 1.142 328 T CB -0.100 69.171 68.868 0.671 0.000 0.866 328 T HN 0.482 nan 8.240 nan 0.000 0.444 329 T N 0.188 114.962 114.554 0.367 0.000 2.867 329 T HA 0.110 4.460 4.350 0.000 0.000 0.268 329 T C 2.087 176.911 174.700 0.206 0.000 1.057 329 T CA 1.625 63.903 62.100 0.295 0.000 1.136 329 T CB -0.655 68.388 68.868 0.292 0.000 0.874 329 T HN 0.421 nan 8.240 nan 0.000 0.466 330 A N 1.173 124.145 122.820 0.254 0.000 1.845 330 A HA 0.219 4.539 4.320 0.000 0.000 0.215 330 A C 2.762 180.568 177.584 0.370 0.000 1.195 330 A CA 1.850 54.060 52.037 0.289 0.000 0.616 330 A CB -1.665 17.544 19.000 0.348 0.000 0.832 330 A HN 0.621 nan 8.150 nan 0.000 0.443 331 G N -0.461 108.568 108.800 0.380 0.000 2.469 331 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 331 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 331 G C 1.580 176.506 174.900 0.044 0.000 1.136 331 G CA 1.034 46.204 45.100 0.117 0.000 0.759 331 G HN 0.420 nan 8.290 nan 0.000 0.562 332 L N -0.621 120.663 121.223 0.101 0.000 2.017 332 L HA -0.018 4.322 4.340 0.000 0.000 0.208 332 L C 2.765 179.645 176.870 0.016 0.000 1.073 332 L CA 0.982 55.836 54.840 0.025 0.000 0.745 332 L CB -0.255 41.853 42.059 0.081 0.000 0.894 332 L HN 0.269 nan 8.230 nan 0.000 0.432 333 L N -0.965 120.297 121.223 0.064 0.000 2.013 333 L HA -0.316 4.024 4.340 0.000 0.000 0.212 333 L C 2.416 179.265 176.870 -0.035 0.000 1.073 333 L CA 1.877 56.765 54.840 0.081 0.000 0.753 333 L CB -0.884 41.217 42.059 0.069 0.000 0.890 333 L HN 0.271 nan 8.230 nan 0.000 0.432 334 Y N 0.109 120.286 120.300 -0.205 0.000 2.145 334 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 334 Y C 2.414 177.895 175.900 -0.697 0.000 1.145 334 Y CA 1.341 59.053 58.100 -0.648 0.000 1.148 334 Y CB -0.995 37.236 38.460 -0.382 0.000 0.981 334 Y HN 0.260 nan 8.280 nan 0.000 0.507 335 A N -0.779 121.797 122.820 -0.407 0.000 1.902 335 A HA -0.260 4.060 4.320 0.000 0.000 0.217 335 A C 2.315 179.623 177.584 -0.460 0.000 1.181 335 A CA 1.569 53.338 52.037 -0.446 0.000 0.623 335 A CB -1.688 17.154 19.000 -0.264 0.000 0.818 335 A HN 0.668 nan 8.150 nan 0.000 0.443 336 Y N 0.350 120.300 120.300 -0.584 0.000 2.224 336 Y HA -0.137 4.413 4.550 0.000 0.000 0.289 336 Y C 2.576 177.978 175.900 -0.830 0.000 1.146 336 Y CA 1.237 58.860 58.100 -0.795 0.000 1.182 336 Y CB -0.137 38.035 38.460 -0.480 0.000 0.983 336 Y HN 0.351 nan 8.280 nan 0.000 0.524 337 A N -0.848 121.346 122.820 -1.044 0.000 1.897 337 A HA -0.115 4.205 4.320 0.000 0.000 0.215 337 A C 2.196 179.267 177.584 -0.855 0.000 1.181 337 A CA 1.670 52.799 52.037 -1.514 0.000 0.620 337 A CB -1.107 16.719 19.000 -1.957 0.000 0.821 337 A HN 0.308 nan 8.150 nan 0.000 0.443 338 V N -0.167 119.314 119.914 -0.722 0.000 2.548 338 V HA -0.109 4.011 4.120 0.000 0.000 0.249 338 V C 2.701 178.566 176.094 -0.383 0.000 1.055 338 V CA 1.774 63.769 62.300 -0.508 0.000 1.065 338 V CB -1.153 30.322 31.823 -0.580 0.000 0.681 338 V HN 0.600 nan 8.190 nan 0.000 0.462 339 G N -0.641 107.902 108.800 -0.429 0.000 2.395 339 G HA2 -0.096 3.864 3.960 0.000 0.000 0.214 339 G HA3 -0.096 3.864 3.960 0.000 0.000 0.214 339 G C 0.888 175.638 174.900 -0.249 0.000 1.177 339 G CA 0.481 45.427 45.100 -0.257 0.000 0.794 339 G HN 0.507 nan 8.290 nan 0.000 0.532 340 S N 0.400 115.830 115.700 -0.451 0.000 2.586 340 S HA 0.466 4.936 4.470 0.000 0.000 0.274 340 S C 0.191 174.672 174.600 -0.199 0.000 1.281 340 S CA 0.289 58.290 58.200 -0.331 0.000 1.035 340 S CB 1.186 64.053 63.200 -0.554 0.000 0.962 340 S HN 1.471 nan 8.310 nan 0.000 0.512 341 S N 0.478 116.113 115.700 -0.109 0.000 3.177 341 S HA -0.040 4.430 4.470 0.000 0.000 0.853 341 S C -0.148 174.423 174.600 -0.048 0.000 1.035 341 S CA -0.389 57.776 58.200 -0.058 0.000 1.238 341 S CB -1.622 61.556 63.200 -0.037 0.000 0.919 341 S HN 1.519 nan 8.310 nan 0.000 0.291 342 A N 3.282 126.081 122.820 -0.034 0.000 2.296 342 A HA 0.562 4.882 4.320 0.000 0.000 0.264 342 A C 1.097 178.672 177.584 -0.015 0.000 1.097 342 A CA 0.099 52.118 52.037 -0.029 0.000 0.811 342 A CB 0.182 19.168 19.000 -0.024 0.000 1.072 342 A HN 0.898 nan 8.150 nan 0.000 0.495 343 D N -0.432 119.961 120.400 -0.013 0.000 2.178 343 D HA 0.033 4.673 4.640 0.000 0.000 0.217 343 D C -0.114 176.186 176.300 0.001 0.000 0.992 343 D CA 0.679 54.678 54.000 -0.001 0.000 0.895 343 D CB -0.175 40.622 40.800 -0.004 0.000 1.031 343 D HN 0.318 nan 8.370 nan 0.000 0.453 344 L N 0.596 121.818 121.223 -0.003 0.000 3.389 344 L HA -0.188 4.152 4.340 0.000 0.000 0.644 344 L C -0.634 176.238 176.870 0.003 0.000 1.039 344 L CA 0.162 55.002 54.840 -0.000 0.000 1.211 344 L CB -1.897 40.162 42.059 0.000 0.000 1.459 344 L HN 0.224 nan 8.230 nan 0.000 0.785 345 A N 3.928 126.747 122.820 -0.001 0.000 2.515 345 A HA 0.604 4.924 4.320 0.000 0.000 0.298 345 A C -0.120 177.455 177.584 -0.014 0.000 1.059 345 A CA -0.575 51.460 52.037 -0.004 0.000 0.698 345 A CB 1.840 20.838 19.000 -0.004 0.000 1.289 345 A HN 0.555 nan 8.150 nan 0.000 0.404 346 Q N 0.363 120.151 119.800 -0.019 0.000 2.337 346 Q HA 0.184 4.524 4.340 0.000 0.000 0.270 346 Q C 0.065 176.021 176.000 -0.074 0.000 1.002 346 Q CA -0.054 55.733 55.803 -0.026 0.000 0.888 346 Q CB 0.638 29.359 28.738 -0.028 0.000 1.222 346 Q HN 0.741 nan 8.270 nan 0.000 0.400 347 Q N 2.550 122.294 119.800 -0.094 0.000 2.511 347 Q HA 0.180 4.520 4.340 0.000 0.000 0.236 347 Q C -0.400 175.269 176.000 -0.552 0.000 0.893 347 Q CA 0.787 56.395 55.803 -0.325 0.000 0.947 347 Q CB 0.703 29.229 28.738 -0.354 0.000 1.110 347 Q HN 0.495 nan 8.270 nan 0.000 0.591 348 F N 0.317 120.256 119.950 -0.018 0.000 2.579 348 F HA 0.509 5.036 4.527 0.000 0.000 0.324 348 F C 0.308 176.092 175.800 -0.027 0.000 1.058 348 F CA -1.119 56.869 58.000 -0.020 0.000 0.944 348 F CB 1.642 40.632 39.000 -0.016 0.000 1.245 348 F HN 0.040 nan 8.300 nan 0.000 0.477 349 C N -1.064 118.331 119.300 0.159 0.000 3.285 349 C HA 0.861 5.321 4.460 0.000 0.000 0.320 349 C C -0.450 174.573 174.990 0.055 0.000 1.411 349 C CA -0.889 58.169 59.018 0.067 0.000 1.429 349 C CB 1.376 29.120 27.740 0.007 0.000 1.812 349 C HN 0.629 nan 8.230 nan 0.000 0.454 350 V N 1.598 121.525 119.914 0.023 0.000 2.759 350 V HA 0.619 4.739 4.120 0.000 0.000 0.342 350 V C 1.366 177.462 176.094 0.002 0.000 1.228 350 V CA 0.572 62.880 62.300 0.013 0.000 1.302 350 V CB -0.481 31.347 31.823 0.007 0.000 1.496 350 V HN 2.088 nan 8.190 nan 0.000 0.628 351 G N 1.507 110.306 108.800 -0.002 0.000 2.148 351 G HA2 -0.257 3.703 3.960 0.000 0.000 0.254 351 G HA3 -0.257 3.703 3.960 0.000 0.000 0.254 351 G C -0.132 174.752 174.900 -0.027 0.000 0.981 351 G CA 0.471 45.563 45.100 -0.012 0.000 0.670 351 G HN 0.748 nan 8.290 nan 0.000 0.528 352 D N 0.132 120.512 120.400 -0.033 0.000 2.346 352 D HA 0.485 5.125 4.640 0.000 0.000 0.255 352 D C 0.455 176.713 176.300 -0.070 0.000 1.276 352 D CA -0.638 53.334 54.000 -0.047 0.000 0.941 352 D CB 0.116 40.900 40.800 -0.027 0.000 1.199 352 D HN 0.232 nan 8.370 nan 0.000 0.537 353 N N 1.846 120.469 118.700 -0.128 0.000 2.431 353 N HA 0.430 5.170 4.740 0.000 0.000 0.289 353 N C -0.540 174.864 175.510 -0.177 0.000 1.277 353 N CA -0.602 52.338 53.050 -0.183 0.000 0.972 353 N CB 0.634 38.925 38.487 -0.326 0.000 1.143 353 N HN 0.183 nan 8.380 nan 0.000 0.578 354 K N 0.606 120.887 120.400 -0.197 0.000 2.687 354 K HA 0.191 4.511 4.320 0.000 0.000 0.249 354 K C -1.615 174.931 176.600 -0.091 0.000 0.994 354 K CA -0.265 55.952 56.287 -0.117 0.000 0.913 354 K CB 0.291 32.764 32.500 -0.045 0.000 1.202 354 K HN 0.580 nan 8.250 nan 0.000 0.460 355 Y N 1.486 121.785 120.300 -0.001 0.000 2.411 355 Y HA -0.048 4.502 4.550 0.000 0.000 0.333 355 Y C 1.972 177.871 175.900 -0.002 0.000 1.186 355 Y CA 0.296 58.394 58.100 -0.002 0.000 1.381 355 Y CB 1.573 40.032 38.460 -0.002 0.000 1.273 355 Y HN 0.648 nan 8.280 nan 0.000 0.546 356 T N 2.182 116.852 114.554 0.193 0.000 3.009 356 T HA 0.098 4.448 4.350 0.000 0.000 0.258 356 T C -0.912 173.824 174.700 0.061 0.000 1.063 356 T CA -0.155 62.002 62.100 0.095 0.000 1.139 356 T CB -0.604 68.304 68.868 0.067 0.000 0.890 356 T HN 0.520 nan 8.240 nan 0.000 0.471 366 T N 0.590 115.179 114.554 0.058 0.000 3.087 366 T HA 0.281 4.631 4.350 0.000 0.000 0.237 366 T C 1.137 175.890 174.700 0.089 0.000 0.990 366 T CA 0.779 62.912 62.100 0.055 0.000 1.160 366 T CB -0.230 68.657 68.868 0.032 0.000 0.923 366 T HN 0.294 nan 8.240 nan 0.000 0.442 367 N N 2.270 121.032 118.700 0.104 0.000 2.421 367 N HA 0.279 5.019 4.740 0.000 0.000 0.201 367 N C 0.146 175.878 175.510 0.369 0.000 1.198 367 N CA 0.083 53.231 53.050 0.164 0.000 0.838 367 N CB 0.047 38.590 38.487 0.093 0.000 1.011 367 N HN 0.533 nan 8.380 nan 0.000 0.463 368 A N 2.374 125.350 122.820 0.259 0.000 2.488 368 A HA 0.235 4.555 4.320 0.000 0.000 0.249 368 A C -1.830 175.843 177.584 0.148 0.000 1.083 368 A CA -0.870 51.281 52.037 0.191 0.000 0.768 368 A CB -0.009 19.033 19.000 0.070 0.000 1.017 368 A HN 0.054 nan 8.150 nan 0.000 0.496 369 P HA 0.227 nan 4.420 nan 0.000 0.270 369 P C -2.599 174.156 177.300 -0.909 0.000 1.223 369 P CA -1.071 61.386 63.100 -1.071 0.000 0.785 369 P CB -0.521 30.651 31.700 -0.881 0.000 0.923 370 P HA -0.048 nan 4.420 nan 0.000 0.268 370 P C 1.426 178.422 177.300 -0.507 0.000 1.208 370 P CA -0.005 62.559 63.100 -0.894 0.000 0.777 370 P CB 0.218 31.135 31.700 -1.306 0.000 0.875 371 Q N 1.019 120.671 119.800 -0.246 0.000 2.029 371 Q HA -0.169 4.171 4.340 0.000 0.000 0.209 371 Q C 1.024 177.033 176.000 0.016 0.000 0.999 371 Q CA 2.114 57.863 55.803 -0.090 0.000 0.857 371 Q CB -1.056 27.652 28.738 -0.051 0.000 0.926 371 Q HN 0.541 nan 8.270 nan 0.000 0.415 372 G N -0.193 108.667 108.800 0.100 0.000 3.356 372 G HA2 0.467 4.428 3.960 0.000 0.000 0.178 372 G HA3 0.467 4.428 3.960 0.000 0.000 0.178 372 G C 0.116 175.273 174.900 0.428 0.000 1.175 372 G CA -0.651 44.568 45.100 0.197 0.000 0.840 372 G HN 0.173 nan 8.290 nan 0.000 0.658 373 R N 0.050 120.768 120.500 0.364 0.000 2.659 373 R HA 0.232 4.572 4.340 0.000 0.000 0.418 373 R C -1.019 175.630 176.300 0.582 0.000 1.076 373 R CA -0.223 56.126 56.100 0.414 0.000 1.093 373 R CB 0.739 31.150 30.300 0.185 0.000 1.400 373 R HN 0.487 nan 8.270 nan 0.000 0.583 374 D N -0.279 120.422 120.400 0.502 0.000 2.264 374 D HA 0.051 4.691 4.640 0.000 0.000 0.250 374 D C 1.436 177.907 176.300 0.285 0.000 1.113 374 D CA -0.346 53.852 54.000 0.329 0.000 0.871 374 D CB 1.577 42.481 40.800 0.174 0.000 1.167 374 D HN -0.193 nan 8.370 nan 0.000 0.447 375 V N 3.309 123.130 119.914 -0.155 0.000 2.332 375 V HA -0.233 3.887 4.120 0.000 0.000 0.248 375 V C 2.310 178.265 176.094 -0.232 0.000 1.055 375 V CA 1.408 63.302 62.300 -0.677 0.000 1.038 375 V CB -0.757 30.476 31.823 -0.982 0.000 0.651 375 V HN 0.615 nan 8.190 nan 0.000 0.450 376 V N -0.334 119.518 119.914 -0.102 0.000 2.407 376 V HA -0.212 3.908 4.120 0.000 0.000 0.248 376 V C 2.597 178.713 176.094 0.036 0.000 1.055 376 V CA 1.900 64.181 62.300 -0.032 0.000 1.049 376 V CB -0.664 31.145 31.823 -0.024 0.000 0.662 376 V HN 0.554 nan 8.190 nan 0.000 0.455 377 E N -0.950 119.283 120.200 0.055 0.000 2.072 377 E HA -0.220 4.130 4.350 0.000 0.000 0.191 377 E C 2.066 178.678 176.600 0.021 0.000 0.985 377 E CA 1.615 58.019 56.400 0.007 0.000 0.801 377 E CB -0.152 29.515 29.700 -0.056 0.000 0.750 377 E HN 0.772 nan 8.360 nan 0.000 0.452 378 W N 0.928 122.300 121.300 0.120 0.000 2.409 378 W HA -0.015 4.645 4.660 0.000 0.000 0.299 378 W C 2.257 178.963 176.519 0.312 0.000 1.203 378 W CA 0.269 57.760 57.345 0.243 0.000 1.298 378 W CB -0.510 29.138 29.460 0.314 0.000 1.127 378 W HN 0.028 nan 8.180 nan 0.000 0.528 379 L N -0.080 121.340 121.223 0.328 0.000 2.042 379 L HA -0.171 4.169 4.340 0.000 0.000 0.210 379 L C 2.671 179.707 176.870 0.277 0.000 1.076 379 L CA 1.690 56.683 54.840 0.254 0.000 0.749 379 L CB -1.350 40.757 42.059 0.080 0.000 0.893 379 L HN 0.144 nan 8.230 nan 0.000 0.432 380 G N -1.260 107.663 108.800 0.205 0.000 2.418 380 G HA2 -0.329 3.631 3.960 0.000 0.000 0.217 380 G HA3 -0.329 3.631 3.960 0.000 0.000 0.217 380 G C 1.279 176.301 174.900 0.202 0.000 1.158 380 G CA 0.541 45.735 45.100 0.156 0.000 0.771 380 G HN 0.515 nan 8.290 nan 0.000 0.545 381 W N 0.366 121.713 121.300 0.078 0.000 2.363 381 W HA 0.050 4.710 4.660 0.000 0.000 0.296 381 W C 1.994 178.639 176.519 0.210 0.000 1.212 381 W CA 1.008 58.402 57.345 0.082 0.000 1.260 381 W CB -0.259 29.190 29.460 -0.020 0.000 1.131 381 W HN 0.109 nan 8.180 nan 0.000 0.530 382 F N 1.486 121.596 119.950 0.267 0.000 2.206 382 F HA -0.115 4.412 4.527 0.000 0.000 0.298 382 F C 2.325 178.106 175.800 -0.031 0.000 1.090 382 F CA 1.884 59.951 58.000 0.113 0.000 1.323 382 F CB -0.537 38.644 39.000 0.302 0.000 1.028 382 F HN -0.197 nan 8.300 nan 0.000 0.492 383 E N 0.187 120.418 120.200 0.051 0.000 2.023 383 E HA -0.243 4.107 4.350 0.000 0.000 0.196 383 E C 1.748 178.237 176.600 -0.186 0.000 1.003 383 E CA 1.619 57.978 56.400 -0.069 0.000 0.809 383 E CB -0.723 28.984 29.700 0.012 0.000 0.755 383 E HN 0.433 nan 8.360 nan 0.000 0.449 384 D N 0.545 120.839 120.400 -0.178 0.000 2.403 384 D HA -0.115 4.525 4.640 0.000 0.000 0.227 384 D C 0.714 176.804 176.300 -0.352 0.000 0.995 384 D CA 0.672 54.537 54.000 -0.226 0.000 0.928 384 D CB 0.072 40.761 40.800 -0.185 0.000 0.887 384 D HN 0.053 nan 8.370 nan 0.000 0.529 385 Q N 0.291 119.801 119.800 -0.483 0.000 2.201 385 Q HA 0.128 4.468 4.340 0.000 0.000 0.236 385 Q C -0.351 175.373 176.000 -0.460 0.000 0.857 385 Q CA -0.250 55.233 55.803 -0.533 0.000 1.025 385 Q CB -0.232 28.046 28.738 -0.766 0.000 1.124 385 Q HN 0.066 nan 8.270 nan 0.000 0.473 386 N N 1.509 119.996 118.700 -0.356 0.000 2.725 386 N HA -0.248 4.492 4.740 0.000 0.000 0.249 386 N C -0.800 174.498 175.510 -0.353 0.000 1.103 386 N CA 0.924 53.808 53.050 -0.277 0.000 0.707 386 N CB -0.564 37.809 38.487 -0.190 0.000 1.043 386 N HN 0.401 nan 8.380 nan 0.000 0.553 387 R N -2.121 118.025 120.500 -0.590 0.000 3.627 387 R HA -0.197 4.143 4.340 0.000 0.000 0.281 387 R C -0.438 175.496 176.300 -0.609 0.000 1.140 387 R CA 1.204 56.864 56.100 -0.733 0.000 0.761 387 R CB -1.544 28.645 30.300 -0.186 0.000 1.181 387 R HN 0.469 nan 8.270 nan 0.000 0.472 388 K N 0.631 120.632 120.400 -0.665 0.000 2.427 388 K HA 0.377 4.697 4.320 0.000 0.000 0.252 388 K C -2.463 174.126 176.600 -0.018 0.000 0.931 388 K CA -1.959 54.228 56.287 -0.167 0.000 0.793 388 K CB 2.861 35.312 32.500 -0.082 0.000 1.211 388 K HN -0.202 nan 8.250 nan 0.000 0.426 389 P HA -0.036 nan 4.420 nan 0.000 0.267 389 P C -0.002 177.405 177.300 0.178 0.000 1.209 389 P CA 0.021 63.346 63.100 0.376 0.000 0.763 389 P CB 0.072 31.975 31.700 0.338 0.000 0.816 390 T N 2.244 116.900 114.554 0.169 0.000 2.724 390 T HA 0.065 4.415 4.350 0.000 0.000 0.324 390 T C -1.182 173.562 174.700 0.074 0.000 1.071 390 T CA -1.009 61.155 62.100 0.107 0.000 1.061 390 T CB -0.773 68.215 68.868 0.201 0.000 0.990 390 T HN 0.308 nan 8.240 nan 0.000 0.543 391 P HA -0.123 nan 4.420 nan 0.000 0.217 391 P C 1.277 178.611 177.300 0.056 0.000 1.150 391 P CA 1.112 64.250 63.100 0.063 0.000 0.832 391 P CB 0.009 31.747 31.700 0.064 0.000 0.787 392 D N 0.298 120.742 120.400 0.073 0.000 2.117 392 D HA -0.129 4.511 4.640 0.000 0.000 0.197 392 D C 2.005 178.260 176.300 -0.075 0.000 0.987 392 D CA 1.472 55.523 54.000 0.085 0.000 0.829 392 D CB -0.232 40.697 40.800 0.216 0.000 0.961 392 D HN 0.179 nan 8.370 nan 0.000 0.460 393 M N -1.284 118.087 119.600 -0.381 0.000 2.349 393 M HA -0.027 4.453 4.480 0.000 0.000 0.266 393 M C 2.141 178.325 176.300 -0.195 0.000 1.076 393 M CA 0.840 55.715 55.300 -0.709 0.000 1.126 393 M CB -0.355 31.602 32.600 -1.071 0.000 1.392 393 M HN -0.136 nan 8.290 nan 0.000 0.440 394 M N 1.385 120.952 119.600 -0.056 0.000 2.175 394 M HA -0.109 4.371 4.480 0.000 0.000 0.264 394 M C 2.205 178.526 176.300 0.035 0.000 1.063 394 M CA 1.891 57.215 55.300 0.039 0.000 1.119 394 M CB -0.483 32.179 32.600 0.104 0.000 1.377 394 M HN 0.382 nan 8.290 nan 0.000 0.415 395 Q N -1.523 118.302 119.800 0.042 0.000 2.230 395 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 395 Q C 1.838 177.868 176.000 0.049 0.000 0.963 395 Q CA 1.551 57.384 55.803 0.050 0.000 0.866 395 Q CB -0.474 28.304 28.738 0.066 0.000 0.931 395 Q HN 0.680 nan 8.270 nan 0.000 0.452 396 Y N -0.392 119.877 120.300 -0.052 0.000 2.163 396 Y HA -0.127 4.423 4.550 0.000 0.000 0.288 396 Y C 1.981 177.810 175.900 -0.119 0.000 1.136 396 Y CA 1.663 59.742 58.100 -0.036 0.000 1.147 396 Y CB -0.444 38.048 38.460 0.055 0.000 0.987 396 Y HN 0.167 nan 8.280 nan 0.000 0.509 397 A N 0.294 123.070 122.820 -0.072 0.000 1.933 397 A HA -0.205 4.115 4.320 0.000 0.000 0.218 397 A C 2.257 179.698 177.584 -0.238 0.000 1.175 397 A CA 1.885 53.712 52.037 -0.350 0.000 0.628 397 A CB -0.732 17.755 19.000 -0.856 0.000 0.814 397 A HN 0.532 nan 8.150 nan 0.000 0.444 398 K N -0.420 119.925 120.400 -0.091 0.000 1.973 398 K HA -0.155 4.165 4.320 0.000 0.000 0.212 398 K C 2.287 178.840 176.600 -0.079 0.000 1.047 398 K CA 1.473 57.749 56.287 -0.017 0.000 0.937 398 K CB -0.246 32.265 32.500 0.019 0.000 0.721 398 K HN 0.393 nan 8.250 nan 0.000 0.440 399 R N -0.084 120.341 120.500 -0.124 0.000 2.133 399 R HA -0.192 4.148 4.340 0.000 0.000 0.247 399 R C 2.291 178.470 176.300 -0.202 0.000 1.151 399 R CA 1.417 57.423 56.100 -0.157 0.000 0.971 399 R CB -0.386 29.799 30.300 -0.191 0.000 0.866 399 R HN 0.315 nan 8.270 nan 0.000 0.447 400 A N 0.495 123.147 122.820 -0.279 0.000 1.929 400 A HA -0.100 4.220 4.320 0.000 0.000 0.216 400 A C 2.277 179.772 177.584 -0.148 0.000 1.176 400 A CA 1.628 53.504 52.037 -0.268 0.000 0.628 400 A CB -0.274 18.524 19.000 -0.336 0.000 0.816 400 A HN 0.270 nan 8.150 nan 0.000 0.444 401 V N -1.846 118.010 119.914 -0.096 0.000 2.795 401 V HA 0.174 4.294 4.120 0.000 0.000 0.243 401 V C 1.356 177.436 176.094 -0.023 0.000 1.069 401 V CA 0.562 62.843 62.300 -0.031 0.000 1.089 401 V CB -1.354 30.497 31.823 0.046 0.000 0.756 401 V HN 0.566 nan 8.190 nan 0.000 0.471 402 M N 1.680 121.264 119.600 -0.027 0.000 2.245 402 M HA 0.331 4.811 4.480 0.000 0.000 0.312 402 M C 1.189 177.469 176.300 -0.033 0.000 1.070 402 M CA 1.118 56.404 55.300 -0.023 0.000 1.162 402 M CB -0.009 32.578 32.600 -0.022 0.000 1.448 402 M HN 0.875 nan 8.290 nan 0.000 0.446 403 S N -0.788 114.897 115.700 -0.026 0.000 3.146 403 S HA -0.162 4.308 4.470 0.000 0.000 0.285 403 S C -0.258 174.325 174.600 -0.028 0.000 1.293 403 S CA 0.964 59.148 58.200 -0.027 0.000 1.137 403 S CB -2.397 60.783 63.200 -0.033 0.000 1.357 403 S HN 0.732 nan 8.310 nan 0.000 0.678 404 L N 0.901 122.109 121.223 -0.026 0.000 2.426 404 L HA 0.610 4.950 4.340 0.000 0.000 0.271 404 L C 0.524 177.385 176.870 -0.016 0.000 1.169 404 L CA -0.000 54.827 54.840 -0.022 0.000 0.836 404 L CB 0.792 42.841 42.059 -0.018 0.000 1.112 404 L HN 0.344 nan 8.230 nan 0.000 0.465 405 Q N 0.929 120.720 119.800 -0.015 0.000 2.372 405 Q HA 0.477 4.817 4.340 0.000 0.000 0.273 405 Q C -0.142 175.853 176.000 -0.010 0.000 1.078 405 Q CA -0.147 55.649 55.803 -0.012 0.000 0.806 405 Q CB 2.205 30.935 28.738 -0.014 0.000 1.332 405 Q HN 0.684 nan 8.270 nan 0.000 0.435 406 G N 2.668 111.463 108.800 -0.008 0.000 2.352 406 G HA2 -0.194 3.766 3.960 0.000 0.000 0.283 406 G HA3 -0.194 3.766 3.960 0.000 0.000 0.283 406 G C -0.772 174.126 174.900 -0.003 0.000 0.946 406 G CA 0.686 45.782 45.100 -0.006 0.000 1.317 406 G HN 0.411 nan 8.290 nan 0.000 0.478 407 L N -0.575 120.648 121.223 0.000 0.000 2.307 407 L HA 0.790 5.130 4.340 0.000 0.000 0.282 407 L C 0.805 177.681 176.870 0.011 0.000 1.051 407 L CA -1.383 53.461 54.840 0.006 0.000 0.804 407 L CB 0.756 42.822 42.059 0.011 0.000 1.197 407 L HN 0.299 nan 8.230 nan 0.000 0.431 408 R N 1.104 121.613 120.500 0.015 0.000 2.637 408 R HA 0.280 4.620 4.340 0.000 0.000 0.269 408 R C -0.270 176.046 176.300 0.026 0.000 1.089 408 R CA -0.792 55.319 56.100 0.017 0.000 1.177 408 R CB 0.445 30.755 30.300 0.017 0.000 1.091 408 R HN 0.667 nan 8.270 nan 0.000 0.540 409 E N 2.226 122.440 120.200 0.024 0.000 2.384 409 E HA -0.037 4.313 4.350 0.000 0.000 0.266 409 E C -0.024 176.601 176.600 0.042 0.000 1.012 409 E CA -0.336 56.081 56.400 0.029 0.000 0.901 409 E CB 0.473 30.186 29.700 0.023 0.000 0.967 409 E HN 0.380 nan 8.360 nan 0.000 0.435 410 K N -0.422 120.008 120.400 0.051 0.000 3.281 410 K HA -0.123 4.197 4.320 0.000 0.000 0.295 410 K C -0.307 176.346 176.600 0.088 0.000 1.233 410 K CA 1.263 57.590 56.287 0.067 0.000 0.866 410 K CB -2.261 30.276 32.500 0.062 0.000 1.265 410 K HN 0.939 nan 8.250 nan 0.000 0.482 411 T N -2.257 112.349 114.554 0.086 0.000 2.912 411 T HA 0.563 4.913 4.350 0.000 0.000 0.280 411 T C 1.825 176.601 174.700 0.126 0.000 0.989 411 T CA -0.358 61.798 62.100 0.094 0.000 0.995 411 T CB 1.238 70.144 68.868 0.064 0.000 1.077 411 T HN 0.111 nan 8.240 nan 0.000 0.531 412 I N -0.735 119.897 120.570 0.105 0.000 2.546 412 I HA 0.247 4.417 4.170 0.000 0.000 0.255 412 I C 2.302 178.488 176.117 0.115 0.000 1.163 412 I CA 1.158 62.517 61.300 0.098 0.000 1.457 412 I CB -1.141 36.818 38.000 -0.068 0.000 1.092 412 I HN 0.725 nan 8.210 nan 0.000 0.434 413 G N 1.015 109.855 108.800 0.067 0.000 2.446 413 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 413 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 413 G C 1.719 176.664 174.900 0.075 0.000 1.168 413 G CA 0.809 45.942 45.100 0.055 0.000 0.771 413 G HN 0.341 nan 8.290 nan 0.000 0.551 414 K N -0.196 120.252 120.400 0.080 0.000 2.057 414 K HA -0.129 4.191 4.320 0.000 0.000 0.207 414 K C 2.127 178.774 176.600 0.079 0.000 1.049 414 K CA 1.214 57.539 56.287 0.064 0.000 0.931 414 K CB -0.441 32.093 32.500 0.056 0.000 0.714 414 K HN 0.431 nan 8.250 nan 0.000 0.440 415 Y N 0.848 121.156 120.300 0.013 0.000 2.145 415 Y HA -0.227 4.323 4.550 0.000 0.000 0.286 415 Y C 2.035 177.943 175.900 0.013 0.000 1.145 415 Y CA 2.067 60.170 58.100 0.007 0.000 1.148 415 Y CB -0.354 38.150 38.460 0.074 0.000 0.981 415 Y HN 0.112 nan 8.280 nan 0.000 0.507 416 A N 0.167 123.124 122.820 0.229 0.000 1.897 416 A HA -0.139 4.181 4.320 0.000 0.000 0.215 416 A C 2.265 179.939 177.584 0.150 0.000 1.181 416 A CA 1.674 53.858 52.037 0.244 0.000 0.620 416 A CB -0.688 18.478 19.000 0.277 0.000 0.821 416 A HN 0.510 nan 8.150 nan 0.000 0.443 417 K N -0.447 119.995 120.400 0.071 0.000 2.057 417 K HA -0.101 4.219 4.320 0.000 0.000 0.206 417 K C 2.292 178.877 176.600 -0.026 0.000 1.050 417 K CA 1.460 57.772 56.287 0.041 0.000 0.935 417 K CB -0.209 32.302 32.500 0.018 0.000 0.715 417 K HN 0.388 nan 8.250 nan 0.000 0.439 418 S N 0.376 116.017 115.700 -0.099 0.000 2.402 418 S HA -0.159 4.311 4.470 0.000 0.000 0.229 418 S C 1.816 176.256 174.600 -0.266 0.000 1.021 418 S CA 1.570 59.673 58.200 -0.160 0.000 0.974 418 S CB -0.187 62.910 63.200 -0.171 0.000 0.800 418 S HN 0.437 nan 8.310 nan 0.000 0.484 419 E N -0.164 119.767 120.200 -0.447 0.000 2.107 419 E HA 0.027 4.377 4.350 0.000 0.000 0.191 419 E C 1.044 177.300 176.600 -0.573 0.000 0.982 419 E CA 1.330 57.314 56.400 -0.693 0.000 0.809 419 E CB -0.177 28.819 29.700 -1.173 0.000 0.756 419 E HN 0.698 nan 8.360 nan 0.000 0.459 420 F N -1.005 118.894 119.950 -0.085 0.000 2.682 420 F HA 0.276 4.803 4.527 0.000 0.000 0.308 420 F C 0.218 175.997 175.800 -0.036 0.000 1.093 420 F CA -0.416 57.560 58.000 -0.040 0.000 1.244 420 F CB 0.987 39.974 39.000 -0.022 0.000 1.052 420 F HN -0.114 nan 8.300 nan 0.000 0.573 421 D N 1.005 121.457 120.400 0.086 0.000 2.468 421 D HA 0.147 4.787 4.640 0.000 0.000 0.272 421 D C -0.259 176.044 176.300 0.005 0.000 1.221 421 D CA -0.170 53.858 54.000 0.046 0.000 0.860 421 D CB 0.380 41.202 40.800 0.037 0.000 1.190 421 D HN -0.207 nan 8.370 nan 0.000 0.509 422 K N 0.000 120.400 120.400 0.000 0.000 2.780 422 K HA 0.000 4.320 4.320 0.000 0.000 0.191 422 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 422 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543