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_F 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 1.463 121.375 119.914 -0.003 0.000 2.273 3 V HA 0.018 4.138 4.120 0.000 0.000 0.242 3 V C 1.196 177.288 176.094 -0.002 0.000 1.035 3 V CA 1.622 63.920 62.300 -0.003 0.000 1.013 3 V CB -0.162 31.660 31.823 -0.002 0.000 0.652 3 V HN 0.470 nan 8.190 nan 0.000 0.452 4 T N 1.304 115.857 114.554 -0.002 0.000 2.806 4 T HA 0.530 4.880 4.350 0.000 0.000 0.290 4 T C -0.507 174.192 174.700 -0.002 0.000 0.966 4 T CA -0.003 62.096 62.100 -0.002 0.000 1.060 4 T CB 1.617 70.484 68.868 -0.002 0.000 0.927 4 T HN 0.033 nan 8.240 nan 0.000 0.485 5 V N 4.647 124.560 119.914 -0.002 0.000 2.680 5 V HA 0.652 4.772 4.120 0.000 0.000 0.309 5 V C -0.329 175.765 176.094 -0.001 0.000 1.052 5 V CA -0.990 61.309 62.300 -0.002 0.000 0.908 5 V CB 1.965 33.787 31.823 -0.002 0.000 1.001 5 V HN 0.902 nan 8.190 nan 0.000 0.431 6 K N 2.328 122.728 120.400 -0.001 0.000 2.469 6 K HA 0.786 5.106 4.320 0.000 0.000 0.254 6 K C -0.906 175.693 176.600 -0.001 0.000 0.939 6 K CA -1.166 55.120 56.287 -0.001 0.000 0.812 6 K CB 2.452 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 2.228 122.728 120.500 -0.001 0.000 2.401 7 R HA 0.107 4.447 4.340 0.000 0.000 0.299 7 R C 1.021 177.321 176.300 -0.001 0.000 1.064 7 R CA -0.124 55.975 56.100 -0.001 0.000 1.000 7 R CB 0.200 30.499 30.300 -0.001 0.000 0.973 7 R HN 0.929 nan 8.270 nan 0.000 0.438 8 I N 2.563 123.132 120.570 -0.001 0.000 2.716 8 I HA 0.053 4.223 4.170 0.000 0.000 0.259 8 I C 1.257 177.374 176.117 -0.000 0.000 1.172 8 I CA 0.756 62.055 61.300 -0.000 0.000 1.478 8 I CB -0.038 37.961 38.000 -0.000 0.000 1.104 8 I HN 0.617 nan 8.210 nan 0.000 0.439 9 I N 2.905 123.475 120.570 -0.000 0.000 2.546 9 I HA -0.197 3.973 4.170 0.000 0.000 0.255 9 I C 1.575 177.692 176.117 -0.000 0.000 1.163 9 I CA 1.760 63.060 61.300 -0.000 0.000 1.457 9 I CB -0.354 37.645 38.000 -0.000 0.000 1.092 9 I HN 0.604 nan 8.210 nan 0.000 0.434 10 D N -2.078 118.321 120.400 -0.000 0.000 2.498 10 D HA 0.035 4.675 4.640 0.000 0.000 0.223 10 D C -0.211 176.089 176.300 -0.001 0.000 1.125 10 D CA 0.032 54.032 54.000 -0.001 0.000 0.835 10 D CB -0.345 40.455 40.800 -0.001 0.000 1.086 10 D HN 0.192 nan 8.370 nan 0.000 0.510 11 N N 0.867 119.566 118.700 -0.001 0.000 2.791 11 N HA -0.112 4.629 4.740 0.000 0.000 0.250 11 N C -0.689 174.820 175.510 -0.001 0.000 1.082 11 N CA 1.282 54.332 53.050 -0.001 0.000 0.680 11 N CB -2.342 36.145 38.487 -0.001 0.000 0.918 11 N HN 0.639 nan 8.380 nan 0.000 0.555 12 T N -4.128 110.426 114.554 -0.001 0.000 2.926 12 T HA 0.762 5.112 4.350 0.000 0.000 0.289 12 T C 0.102 174.801 174.700 -0.001 0.000 1.054 12 T CA -0.843 61.257 62.100 -0.001 0.000 1.015 12 T CB 2.550 71.418 68.868 -0.001 0.000 1.167 12 T HN -0.036 nan 8.240 nan 0.000 0.526 13 V N 1.720 121.633 119.914 -0.001 0.000 2.394 13 V HA 0.551 4.671 4.120 0.000 0.000 0.282 13 V C -0.082 176.011 176.094 -0.001 0.000 1.031 13 V CA -0.898 61.402 62.300 -0.001 0.000 0.881 13 V CB 1.034 32.856 31.823 -0.001 0.000 0.982 13 V HN 0.931 nan 8.190 nan 0.000 0.451 14 I N 4.539 125.108 120.570 -0.001 0.000 2.493 14 I HA 0.567 4.737 4.170 0.000 0.000 0.298 14 I C -0.726 175.390 176.117 -0.002 0.000 0.998 14 I CA -0.648 60.651 61.300 -0.001 0.000 1.137 14 I CB 1.938 39.937 38.000 -0.001 0.000 1.310 14 I HN 0.415 nan 8.210 nan 0.000 0.445 15 V N 8.130 128.043 119.914 -0.002 0.000 2.275 15 V HA 0.336 4.456 4.120 0.000 0.000 0.272 15 V C -2.193 173.900 176.094 -0.002 0.000 1.028 15 V CA -1.552 60.747 62.300 -0.002 0.000 0.810 15 V CB 0.414 32.236 31.823 -0.002 0.000 1.043 15 V HN 0.657 nan 8.190 nan 0.000 0.453 16 P HA 0.199 nan 4.420 nan 0.000 0.263 16 P C -0.529 176.769 177.300 -0.003 0.000 1.195 16 P CA 0.192 63.290 63.100 -0.003 0.000 0.762 16 P CB 0.152 31.850 31.700 -0.003 0.000 0.799 17 K N 3.247 123.645 120.400 -0.003 0.000 2.565 17 K HA 0.517 4.837 4.320 0.000 0.000 0.251 17 K C -0.883 175.715 176.600 -0.004 0.000 0.956 17 K CA -0.995 55.290 56.287 -0.003 0.000 0.809 17 K CB 1.275 33.773 32.500 -0.003 0.000 1.267 17 K HN 0.342 nan 8.250 nan 0.000 0.438 18 L N -0.311 120.910 121.223 -0.004 0.000 2.344 18 L HA 0.715 5.055 4.340 0.000 0.000 0.272 18 L C -2.361 174.507 176.870 -0.005 0.000 1.035 18 L CA -2.038 52.799 54.840 -0.005 0.000 0.807 18 L CB 0.641 42.696 42.059 -0.006 0.000 1.237 18 L HN 0.381 nan 8.230 nan 0.000 0.442 19 P HA 0.236 nan 4.420 nan 0.000 0.269 19 P C -0.445 176.852 177.300 -0.005 0.000 1.252 19 P CA -0.034 63.063 63.100 -0.004 0.000 0.780 19 P CB 0.919 32.617 31.700 -0.004 0.000 0.829 20 A N 3.844 126.661 122.820 -0.005 0.000 2.548 20 A HA 0.003 4.323 4.320 0.000 0.000 0.247 20 A C 0.323 177.902 177.584 -0.008 0.000 1.067 20 A CA -0.153 51.880 52.037 -0.007 0.000 0.757 20 A CB -0.544 18.453 19.000 -0.005 0.000 0.996 20 A HN 0.572 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 0.295 5.035 4.740 0.000 0.000 0.285 21 N C 0.310 175.813 175.510 -0.012 0.000 1.233 21 N CA 0.711 53.755 53.050 -0.011 0.000 1.036 21 N CB -0.070 38.409 38.487 -0.013 0.000 1.423 21 N HN 0.827 nan 8.380 nan 0.000 0.495 22 E N -0.111 120.084 120.200 -0.009 0.000 3.213 22 E HA -0.286 4.064 4.350 0.000 0.000 0.374 22 E C -0.425 176.169 176.600 -0.009 0.000 1.500 22 E CA 1.961 58.357 56.400 -0.008 0.000 1.497 22 E CB -0.673 29.022 29.700 -0.008 0.000 1.692 22 E HN 0.767 nan 8.360 nan 0.000 0.494 23 D N 1.495 121.888 120.400 -0.012 0.000 2.283 23 D HA 0.273 4.913 4.640 0.000 0.000 0.248 23 D C -1.963 174.324 176.300 -0.022 0.000 1.072 23 D CA -1.163 52.829 54.000 -0.013 0.000 0.929 23 D CB 1.305 42.098 40.800 -0.011 0.000 1.182 23 D HN -0.002 nan 8.370 nan 0.000 0.433 24 P HA -0.132 nan 4.420 nan 0.000 0.201 24 P C 1.130 178.392 177.300 -0.063 0.000 0.995 24 P CA 1.038 64.124 63.100 -0.024 0.000 0.866 24 P CB 0.181 31.883 31.700 0.004 0.000 0.652 25 V N -5.849 114.016 119.914 -0.082 0.000 3.426 25 V HA 0.305 4.425 4.120 0.000 0.000 0.279 25 V C 1.324 177.261 176.094 -0.262 0.000 1.544 25 V CA 0.659 62.820 62.300 -0.231 0.000 1.017 25 V CB 0.057 31.653 31.823 -0.378 0.000 0.821 25 V HN 0.192 nan 8.190 nan 0.000 0.432 26 E N 0.285 120.445 120.200 -0.066 0.000 4.474 26 E HA -0.349 4.001 4.350 0.000 0.000 0.187 26 E C 0.038 176.722 176.600 0.140 0.000 1.300 26 E CA 2.325 58.734 56.400 0.016 0.000 2.301 26 E CB -1.227 28.462 29.700 -0.020 0.000 1.864 26 E HN 0.829 nan 8.360 nan 0.000 0.361 27 Y N -2.905 117.390 120.300 -0.008 0.000 2.526 27 Y HA -0.237 4.313 4.550 0.000 0.000 0.022 27 Y C -1.711 174.201 175.900 0.019 0.000 1.721 27 Y CA 0.474 58.597 58.100 0.037 0.000 1.405 27 Y CB -0.944 37.553 38.460 0.062 0.000 2.052 27 Y HN 0.201 nan 8.280 nan 0.000 0.257 28 P HA -0.263 nan 4.420 nan 0.000 0.215 28 P C 1.336 178.495 177.300 -0.234 0.000 1.157 28 P CA 2.736 65.789 63.100 -0.079 0.000 0.868 28 P CB -0.211 31.501 31.700 0.019 0.000 0.788 29 A N 0.675 123.493 122.820 -0.003 0.000 1.865 29 A HA -0.220 4.100 4.320 0.000 0.000 0.217 29 A C 1.818 179.487 177.584 0.141 0.000 1.191 29 A CA 2.392 54.512 52.037 0.139 0.000 0.623 29 A CB -1.761 17.471 19.000 0.385 0.000 0.826 29 A HN 0.120 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 -0.066 4.574 4.640 0.000 0.000 0.227 30 D C 1.246 177.579 176.300 0.054 0.000 0.995 30 D CA 0.913 54.971 54.000 0.097 0.000 0.928 30 D CB -0.198 40.672 40.800 0.115 0.000 0.887 30 D HN 0.718 nan 8.370 nan 0.000 0.529 31 Y N -0.309 119.890 120.300 -0.169 0.000 2.230 31 Y HA 0.008 4.558 4.550 0.000 0.000 0.294 31 Y C 1.275 176.979 175.900 -0.325 0.000 1.120 31 Y CA 0.915 58.822 58.100 -0.322 0.000 1.129 31 Y CB -0.314 37.813 38.460 -0.554 0.000 1.040 31 Y HN -0.145 nan 8.280 nan 0.000 0.519 32 F N 0.844 120.821 119.950 0.045 0.000 2.722 32 F HA 0.049 4.576 4.527 0.000 0.000 0.298 32 F C 2.300 178.056 175.800 -0.074 0.000 1.175 32 F CA 0.835 58.805 58.000 -0.051 0.000 1.462 32 F CB -0.520 38.504 39.000 0.040 0.000 1.111 32 F HN 0.022 nan 8.300 nan 0.000 0.592 33 R N -0.055 120.477 120.500 0.053 0.000 2.193 33 R HA -0.077 4.263 4.340 0.000 0.000 0.213 33 R C 1.605 177.876 176.300 -0.048 0.000 1.055 33 R CA 0.984 57.099 56.100 0.024 0.000 0.995 33 R CB 0.153 30.469 30.300 0.026 0.000 0.893 33 R HN 0.056 nan 8.270 nan 0.000 0.459 34 K N -1.368 118.942 120.400 -0.151 0.000 2.240 34 K HA 0.173 4.493 4.320 0.000 0.000 0.202 34 K C 0.364 176.840 176.600 -0.207 0.000 1.053 34 K CA 0.330 56.507 56.287 -0.183 0.000 0.973 34 K CB 0.606 32.964 32.500 -0.235 0.000 0.924 34 K HN -0.115 nan 8.250 nan 0.000 0.477 35 S N -0.396 115.105 115.700 -0.332 0.000 2.536 35 S HA 0.404 4.874 4.470 0.000 0.000 0.298 35 S C 0.072 174.620 174.600 -0.087 0.000 1.083 35 S CA -0.609 57.440 58.200 -0.252 0.000 0.995 35 S CB 1.435 64.405 63.200 -0.383 0.000 1.058 35 S HN 0.001 nan 8.310 nan 0.000 0.488 36 K N 1.470 121.864 120.400 -0.010 0.000 2.361 36 K HA 0.251 4.571 4.320 0.000 0.000 0.194 36 K C 0.390 177.038 176.600 0.080 0.000 1.032 36 K CA 0.283 56.611 56.287 0.067 0.000 1.048 36 K CB 0.271 32.783 32.500 0.020 0.000 0.842 36 K HN 0.786 nan 8.250 nan 0.000 0.526 37 E N 0.197 120.421 120.200 0.039 0.000 2.320 37 E HA 0.303 4.653 4.350 0.000 0.000 0.264 37 E C -0.710 175.902 176.600 0.020 0.000 0.923 37 E CA -1.131 55.273 56.400 0.007 0.000 0.796 37 E CB 1.471 31.145 29.700 -0.044 0.000 1.262 37 E HN 0.103 nan 8.360 nan 0.000 0.428 38 I N -1.962 118.570 120.570 -0.064 0.000 2.359 38 I HA 0.423 4.593 4.170 0.000 0.000 0.284 38 I C -2.637 173.390 176.117 -0.150 0.000 1.018 38 I CA -2.843 58.397 61.300 -0.100 0.000 1.173 38 I CB 1.205 39.046 38.000 -0.266 0.000 1.326 38 I HN 0.163 nan 8.210 nan 0.000 0.462 39 P HA 0.155 nan 4.420 nan 0.000 0.265 39 P C -0.767 176.282 177.300 -0.419 0.000 1.222 39 P CA 0.098 62.965 63.100 -0.389 0.000 0.767 39 P CB 0.659 32.120 31.700 -0.399 0.000 0.801 40 L N 5.353 126.315 121.223 -0.435 0.000 2.301 40 L HA 0.339 4.679 4.340 0.000 0.000 0.278 40 L C -0.665 175.973 176.870 -0.388 0.000 1.022 40 L CA -0.926 53.737 54.840 -0.295 0.000 0.854 40 L CB 0.286 42.247 42.059 -0.163 0.000 1.226 40 L HN 0.347 nan 8.230 nan 0.000 0.429 41 Y N 5.310 125.553 120.300 -0.096 0.000 2.636 41 Y HA 0.230 4.780 4.550 0.000 0.000 0.341 41 Y C 0.314 176.125 175.900 -0.149 0.000 1.169 41 Y CA -0.302 57.729 58.100 -0.115 0.000 1.498 41 Y CB -0.101 38.314 38.460 -0.075 0.000 1.362 41 Y HN 0.414 nan 8.280 nan 0.000 0.494 42 I N 3.266 123.753 120.570 -0.137 0.000 2.294 42 I HA 0.103 4.273 4.170 0.000 0.000 0.295 42 I C 0.759 176.800 176.117 -0.126 0.000 1.098 42 I CA 0.001 61.175 61.300 -0.210 0.000 1.277 42 I CB 0.322 38.016 38.000 -0.511 0.000 1.434 42 I HN 0.537 nan 8.210 nan 0.000 0.498 43 N N 3.115 121.776 118.700 -0.065 0.000 2.006 43 N HA -0.109 4.631 4.740 0.000 0.000 0.196 43 N C 0.662 176.142 175.510 -0.050 0.000 1.070 43 N CA 1.480 54.502 53.050 -0.048 0.000 0.859 43 N CB -0.395 38.060 38.487 -0.054 0.000 1.060 43 N HN 0.641 nan 8.380 nan 0.000 0.424 44 T N -1.169 113.361 114.554 -0.040 0.000 2.832 44 T HA 0.427 4.777 4.350 0.000 0.000 0.296 44 T C 0.141 174.837 174.700 -0.006 0.000 0.968 44 T CA -0.675 61.416 62.100 -0.015 0.000 1.107 44 T CB 0.986 69.859 68.868 0.008 0.000 0.916 44 T HN 0.323 nan 8.240 nan 0.000 0.517 45 T N -0.035 114.518 114.554 -0.001 0.000 3.444 45 T HA 0.515 4.865 4.350 0.000 0.000 0.265 45 T C -0.649 174.071 174.700 0.033 0.000 1.537 45 T CA -1.035 61.073 62.100 0.014 0.000 1.530 45 T CB -0.444 68.419 68.868 -0.009 0.000 0.958 45 T HN 0.564 nan 8.240 nan 0.000 0.684 46 K N 0.891 121.323 120.400 0.054 0.000 2.545 46 K HA 0.666 4.986 4.320 0.000 0.000 0.252 46 K C -0.476 176.175 176.600 0.084 0.000 0.948 46 K CA -0.540 55.784 56.287 0.061 0.000 0.827 46 K CB 1.770 34.308 32.500 0.064 0.000 1.128 46 K HN 0.266 nan 8.250 nan 0.000 0.429 47 S N 2.525 118.261 115.700 0.061 0.000 3.312 47 S HA -0.111 4.359 4.470 0.000 0.000 0.667 47 S C 0.504 175.142 174.600 0.062 0.000 0.777 47 S CA -0.110 58.121 58.200 0.053 0.000 1.365 47 S CB -0.376 62.856 63.200 0.054 0.000 1.146 47 S HN 0.520 nan 8.310 nan 0.000 0.726 48 L N 2.314 123.561 121.223 0.039 0.000 2.307 48 L HA 0.093 4.433 4.340 0.000 0.000 0.211 48 L C 2.461 179.361 176.870 0.049 0.000 1.099 48 L CA 1.788 56.655 54.840 0.045 0.000 0.816 48 L CB -1.747 40.313 42.059 0.002 0.000 0.952 48 L HN 0.795 nan 8.230 nan 0.000 0.455 49 S N 0.070 115.778 115.700 0.013 0.000 2.387 49 S HA -0.145 4.325 4.470 0.000 0.000 0.226 49 S C 1.528 176.093 174.600 -0.058 0.000 1.026 49 S CA 1.158 59.351 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 0.363 nan 8.310 nan 0.000 0.477 50 D N 1.401 121.751 120.400 -0.083 0.000 2.144 50 D HA -0.017 4.623 4.640 0.000 0.000 0.200 50 D C 1.894 178.005 176.300 -0.314 0.000 0.978 50 D CA 0.760 54.618 54.000 -0.237 0.000 0.833 50 D CB -0.404 40.282 40.800 -0.189 0.000 0.961 50 D HN 0.380 nan 8.370 nan 0.000 0.470 51 L N 0.366 121.575 121.223 -0.023 0.000 2.131 51 L HA -0.105 4.235 4.340 0.000 0.000 0.210 51 L C 2.584 179.449 176.870 -0.008 0.000 1.092 51 L CA 0.771 55.678 54.840 0.111 0.000 0.759 51 L CB -0.201 42.002 42.059 0.240 0.000 0.903 51 L HN -0.034 nan 8.230 nan 0.000 0.435 52 R N 0.149 120.639 120.500 -0.016 0.000 2.103 52 R HA -0.180 4.160 4.340 0.000 0.000 0.242 52 R C 2.155 178.341 176.300 -0.190 0.000 1.142 52 R CA 1.715 57.718 56.100 -0.162 0.000 0.960 52 R CB -0.476 29.795 30.300 -0.049 0.000 0.858 52 R HN 0.424 nan 8.270 nan 0.000 0.439 53 G N -0.891 107.804 108.800 -0.174 0.000 2.421 53 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 53 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 53 G C 0.931 175.789 174.900 -0.070 0.000 1.143 53 G CA 0.252 45.273 45.100 -0.132 0.000 0.784 53 G HN 0.284 nan 8.290 nan 0.000 0.541 54 Y N 1.098 121.309 120.300 -0.148 0.000 2.224 54 Y HA -0.133 4.417 4.550 0.000 0.000 0.289 54 Y C 3.077 178.837 175.900 -0.235 0.000 1.146 54 Y CA 0.915 58.854 58.100 -0.269 0.000 1.182 54 Y CB -0.738 37.361 38.460 -0.601 0.000 0.983 54 Y HN 0.163 nan 8.280 nan 0.000 0.524 55 V N -2.823 117.058 119.914 -0.054 0.000 2.535 55 V HA -0.202 3.918 4.120 0.000 0.000 0.246 55 V C 1.995 178.088 176.094 -0.002 0.000 1.045 55 V CA 1.309 63.573 62.300 -0.060 0.000 1.058 55 V CB -1.416 30.297 31.823 -0.183 0.000 0.689 55 V HN 0.318 nan 8.190 nan 0.000 0.461 56 Y N 1.447 121.667 120.300 -0.132 0.000 2.114 56 Y HA -0.235 4.315 4.550 0.000 0.000 0.284 56 Y C 2.816 178.711 175.900 -0.009 0.000 1.143 56 Y CA 2.532 60.584 58.100 -0.080 0.000 1.135 56 Y CB -0.132 38.271 38.460 -0.096 0.000 0.980 56 Y HN 0.249 nan 8.280 nan 0.000 0.499 57 Q N -0.407 119.432 119.800 0.065 0.000 2.224 57 Q HA -0.042 4.298 4.340 0.000 0.000 0.203 57 Q C 2.368 178.368 176.000 0.001 0.000 0.970 57 Q CA 1.365 57.176 55.803 0.013 0.000 0.865 57 Q CB -0.481 28.310 28.738 0.088 0.000 0.922 57 Q HN 0.632 nan 8.270 nan 0.000 0.445 58 G N -0.030 108.789 108.800 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 1.242 176.169 174.900 0.046 0.000 1.174 58 G CA 0.438 45.572 45.100 0.056 0.000 0.780 58 G HN 0.270 nan 8.290 nan 0.000 0.537 59 L N 0.110 121.350 121.223 0.029 0.000 2.131 59 L HA 0.029 4.369 4.340 0.000 0.000 0.210 59 L C 1.399 178.252 176.870 -0.027 0.000 1.092 59 L CA 0.657 55.519 54.840 0.037 0.000 0.759 59 L CB -0.144 41.950 42.059 0.059 0.000 0.903 59 L HN 0.067 nan 8.230 nan 0.000 0.435 60 K N 1.306 121.640 120.400 -0.110 0.000 2.146 60 K HA 0.101 4.421 4.320 0.000 0.000 0.220 60 K C -0.160 176.422 176.600 -0.030 0.000 1.227 60 K CA 0.002 56.221 56.287 -0.113 0.000 1.185 60 K CB -0.298 32.083 32.500 -0.199 0.000 1.333 60 K HN 0.114 nan 8.250 nan 0.000 0.242 61 S N 0.040 115.743 115.700 0.006 0.000 3.232 61 S HA -0.084 4.386 4.470 0.000 0.000 0.706 61 S C 0.162 174.776 174.600 0.024 0.000 0.765 61 S CA 0.475 58.689 58.200 0.024 0.000 1.402 61 S CB -0.644 62.571 63.200 0.026 0.000 1.062 61 S HN 1.041 nan 8.310 nan 0.000 0.744 62 G N 2.466 111.285 108.800 0.031 0.000 2.350 62 G HA2 0.333 4.293 3.960 0.000 0.000 0.276 62 G HA3 0.333 4.293 3.960 0.000 0.000 0.276 62 G C -1.543 173.383 174.900 0.045 0.000 1.313 62 G CA -0.301 44.819 45.100 0.033 0.000 0.903 62 G HN 1.156 nan 8.290 nan 0.000 0.490 63 N N 0.328 119.059 118.700 0.051 0.000 2.817 63 N HA 0.378 5.118 4.740 0.000 0.000 0.234 63 N C -0.245 175.328 175.510 0.105 0.000 1.066 63 N CA -0.326 52.765 53.050 0.069 0.000 0.926 63 N CB 1.651 40.165 38.487 0.045 0.000 1.176 63 N HN 0.815 nan 8.380 nan 0.000 0.506 64 V N 1.730 121.736 119.914 0.153 0.000 2.572 64 V HA 0.121 4.241 4.120 0.000 0.000 0.291 64 V C 0.535 176.758 176.094 0.216 0.000 1.039 64 V CA -0.270 62.148 62.300 0.196 0.000 1.055 64 V CB 0.786 32.744 31.823 0.226 0.000 0.969 64 V HN 0.774 nan 8.190 nan 0.000 0.482 65 S N 5.248 121.056 115.700 0.180 0.000 2.533 65 S HA 0.079 4.549 4.470 0.000 0.000 0.282 65 S C 0.905 175.519 174.600 0.024 0.000 1.304 65 S CA -0.064 58.179 58.200 0.072 0.000 1.063 65 S CB 0.625 63.769 63.200 -0.094 0.000 0.881 65 S HN 0.839 nan 8.310 nan 0.000 0.493 66 I N 6.339 126.887 120.570 -0.036 0.000 2.394 66 I HA -0.058 4.112 4.170 0.000 0.000 0.251 66 I C 1.689 177.693 176.117 -0.187 0.000 1.136 66 I CA 1.343 62.487 61.300 -0.259 0.000 1.425 66 I CB -0.302 37.573 38.000 -0.209 0.000 1.079 66 I HN 0.852 nan 8.210 nan 0.000 0.425 67 I N -0.272 120.227 120.570 -0.120 0.000 2.286 67 I HA -0.349 3.821 4.170 0.000 0.000 0.248 67 I C 2.377 178.459 176.117 -0.058 0.000 1.115 67 I CA 1.592 62.828 61.300 -0.108 0.000 1.392 67 I CB -0.660 37.252 38.000 -0.148 0.000 1.065 67 I HN 0.331 nan 8.210 nan 0.000 0.418 68 H N 0.004 119.033 119.070 -0.069 0.000 2.267 68 H HA -0.190 4.366 4.556 0.000 0.000 0.297 68 H C 2.381 177.708 175.328 -0.002 0.000 1.080 68 H CA 2.104 58.134 56.048 -0.030 0.000 1.278 68 H CB -0.049 29.694 29.762 -0.031 0.000 1.365 68 H HN 0.266 nan 8.280 nan 0.000 0.489 69 V N -0.727 119.221 119.914 0.058 0.000 2.490 69 V HA -0.232 3.888 4.120 0.000 0.000 0.250 69 V C 1.601 177.728 176.094 0.055 0.000 1.061 69 V CA 2.041 64.341 62.300 0.000 0.000 1.064 69 V CB -0.541 31.113 31.823 -0.281 0.000 0.670 69 V HN 0.442 nan 8.190 nan 0.000 0.461 70 N N 0.865 119.562 118.700 -0.006 0.000 2.084 70 N HA -0.154 4.586 4.740 0.000 0.000 0.190 70 N C 2.096 177.628 175.510 0.037 0.000 1.030 70 N CA 1.838 54.898 53.050 0.017 0.000 0.849 70 N CB -0.231 38.249 38.487 -0.012 0.000 1.012 70 N HN 0.519 nan 8.380 nan 0.000 0.423 71 S N 0.364 116.100 115.700 0.059 0.000 2.382 71 S HA -0.156 4.315 4.470 0.000 0.000 0.228 71 S C 1.701 176.370 174.600 0.115 0.000 1.027 71 S CA 0.812 59.059 58.200 0.078 0.000 0.991 71 S CB -0.354 62.912 63.200 0.109 0.000 0.823 71 S HN 0.436 nan 8.310 nan 0.000 0.469 72 Y N 1.986 122.306 120.300 0.034 0.000 2.089 72 Y HA -0.115 4.435 4.550 0.000 0.000 0.282 72 Y C 1.962 177.859 175.900 -0.005 0.000 1.139 72 Y CA 1.467 59.572 58.100 0.009 0.000 1.123 72 Y CB -0.443 38.010 38.460 -0.011 0.000 0.980 72 Y HN 0.109 nan 8.280 nan 0.000 0.493 73 L N -0.702 120.453 121.223 -0.113 0.000 2.042 73 L HA -0.283 4.057 4.340 0.000 0.000 0.210 73 L C 2.388 179.190 176.870 -0.114 0.000 1.076 73 L CA 1.951 56.686 54.840 -0.174 0.000 0.749 73 L CB -0.792 41.278 42.059 0.019 0.000 0.893 73 L HN 0.408 nan 8.230 nan 0.000 0.432 74 Y N 0.307 120.466 120.300 -0.235 0.000 2.224 74 Y HA -0.192 4.358 4.550 0.000 0.000 0.289 74 Y C 2.256 177.959 175.900 -0.329 0.000 1.146 74 Y CA 1.551 59.368 58.100 -0.472 0.000 1.182 74 Y CB -0.262 37.846 38.460 -0.587 0.000 0.983 74 Y HN 0.090 nan 8.280 nan 0.000 0.524 75 G N -0.575 108.051 108.800 -0.291 0.000 2.394 75 G HA2 -0.167 3.793 3.960 0.000 0.000 0.215 75 G HA3 -0.167 3.793 3.960 0.000 0.000 0.215 75 G C 1.715 176.415 174.900 -0.334 0.000 1.165 75 G CA 0.642 45.560 45.100 -0.303 0.000 0.784 75 G HN 0.532 nan 8.290 nan 0.000 0.535 76 A N 0.286 122.825 122.820 -0.468 0.000 1.970 76 A HA 0.305 4.625 4.320 0.000 0.000 0.216 76 A C 2.030 179.484 177.584 -0.216 0.000 1.170 76 A CA 0.616 52.400 52.037 -0.421 0.000 0.645 76 A CB -0.179 18.365 19.000 -0.761 0.000 0.816 76 A HN 0.317 nan 8.150 nan 0.000 0.447 77 L N -1.034 120.093 121.223 -0.160 0.000 2.685 77 L HA 0.202 4.542 4.340 0.000 0.000 0.233 77 L C 1.378 178.251 176.870 0.005 0.000 1.173 77 L CA 0.043 54.854 54.840 -0.047 0.000 0.961 77 L CB -0.026 42.012 42.059 -0.036 0.000 1.217 77 L HN 0.189 nan 8.230 nan 0.000 0.478 78 K N 1.426 121.772 120.400 -0.090 0.000 2.630 78 K HA -0.036 4.284 4.320 0.000 0.000 0.204 78 K C 0.187 176.709 176.600 -0.130 0.000 1.024 78 K CA -0.126 56.067 56.287 -0.156 0.000 1.157 78 K CB -0.092 32.188 32.500 -0.366 0.000 0.899 78 K HN 0.349 nan 8.250 nan 0.000 0.501 79 D N 0.822 121.150 120.400 -0.120 0.000 2.363 79 D HA -0.113 4.527 4.640 0.000 0.000 0.263 79 D C 0.210 176.413 176.300 -0.161 0.000 1.258 79 D CA 0.104 54.045 54.000 -0.097 0.000 0.907 79 D CB 0.844 41.628 40.800 -0.027 0.000 1.107 79 D HN 0.150 nan 8.370 nan 0.000 0.495 80 I N 2.558 123.068 120.570 -0.099 0.000 3.525 80 I HA 0.024 4.194 4.170 0.000 0.000 0.311 80 I C 0.675 176.760 176.117 -0.054 0.000 1.329 80 I CA -0.424 60.822 61.300 -0.091 0.000 1.382 80 I CB -0.476 37.494 38.000 -0.051 0.000 1.328 80 I HN 0.188 nan 8.210 nan 0.000 0.493 81 R N 1.260 121.725 120.500 -0.058 0.000 2.531 81 R HA 0.664 5.004 4.340 0.000 0.000 0.260 81 R C 0.142 176.401 176.300 -0.069 0.000 1.144 81 R CA 0.046 56.156 56.100 0.017 0.000 1.171 81 R CB 0.526 30.952 30.300 0.210 0.000 1.199 81 R HN 0.409 nan 8.270 nan 0.000 0.594 82 G N 1.612 110.275 108.800 -0.227 0.000 2.897 82 G HA2 -0.183 3.777 3.960 0.000 0.000 0.436 82 G HA3 -0.183 3.777 3.960 0.000 0.000 0.436 82 G C -0.930 173.611 174.900 -0.599 0.000 1.079 82 G CA -0.651 43.847 45.100 -1.004 0.000 1.090 82 G HN 0.522 nan 8.290 nan 0.000 0.480 83 K N 3.414 123.690 120.400 -0.206 0.000 2.310 83 K HA 0.511 4.831 4.320 0.000 0.000 0.290 83 K C 0.620 177.413 176.600 0.321 0.000 1.077 83 K CA -0.994 55.337 56.287 0.074 0.000 0.922 83 K CB 1.764 34.306 32.500 0.069 0.000 1.057 83 K HN 0.288 nan 8.250 nan 0.000 0.479 84 L N 5.101 126.519 121.223 0.326 0.000 2.534 84 L HA -0.053 4.287 4.340 0.000 0.000 0.271 84 L C 0.245 177.197 176.870 0.137 0.000 1.178 84 L CA 0.724 55.749 54.840 0.309 0.000 0.907 84 L CB 0.248 42.468 42.059 0.267 0.000 1.164 84 L HN 0.786 nan 8.230 nan 0.000 0.482 85 D N 3.816 124.241 120.400 0.042 0.000 2.084 85 D HA -0.189 4.451 4.640 0.000 0.000 0.194 85 D C 1.236 177.526 176.300 -0.017 0.000 0.990 85 D CA 1.785 55.778 54.000 -0.013 0.000 0.826 85 D CB 0.261 41.001 40.800 -0.100 0.000 0.971 85 D HN 0.700 nan 8.370 nan 0.000 0.453 86 K N -1.959 118.418 120.400 -0.038 0.000 2.720 86 K HA 0.293 4.613 4.320 0.000 0.000 0.231 86 K C -0.583 176.021 176.600 0.006 0.000 1.638 86 K CA -0.297 55.977 56.287 -0.022 0.000 0.935 86 K CB 0.731 33.203 32.500 -0.047 0.000 1.982 86 K HN -0.160 nan 8.250 nan 0.000 0.400 87 D N -1.145 119.253 120.400 -0.002 0.000 2.837 87 D HA 0.301 4.941 4.640 0.000 0.000 0.220 87 D C -2.125 174.240 176.300 0.109 0.000 1.236 87 D CA -0.226 53.809 54.000 0.057 0.000 0.838 87 D CB 2.041 42.866 40.800 0.041 0.000 1.647 87 D HN 0.221 nan 8.370 nan 0.000 0.486 88 W N 2.150 123.420 121.300 -0.050 0.000 2.687 88 W HA 0.569 5.229 4.660 0.000 0.000 0.328 88 W C -1.281 175.201 176.519 -0.062 0.000 1.012 88 W CA -0.787 56.514 57.345 -0.073 0.000 1.262 88 W CB 1.219 30.628 29.460 -0.085 0.000 1.331 88 W HN 0.149 nan 8.180 nan 0.000 0.433 89 S N 3.703 119.587 115.700 0.306 0.000 2.546 89 S HA 0.730 5.200 4.470 0.000 0.000 0.272 89 S C -1.477 173.157 174.600 0.056 0.000 1.140 89 S CA -0.265 57.985 58.200 0.083 0.000 0.920 89 S CB 1.694 64.925 63.200 0.052 0.000 1.083 89 S HN 0.328 nan 8.310 nan 0.000 0.476 90 S N 2.683 118.371 115.700 -0.019 0.000 2.546 90 S HA 0.623 5.093 4.470 0.000 0.000 0.272 90 S C -0.575 174.048 174.600 0.038 0.000 1.140 90 S CA -0.469 57.717 58.200 -0.023 0.000 0.920 90 S CB 0.131 63.324 63.200 -0.011 0.000 1.083 90 S HN 0.919 nan 8.310 nan 0.000 0.476 91 F N 2.936 122.866 119.950 -0.033 0.000 3.105 91 F HA -0.265 4.262 4.527 0.000 0.000 0.280 91 F C 1.658 177.375 175.800 -0.137 0.000 0.894 91 F CA 1.506 59.446 58.000 -0.102 0.000 0.992 91 F CB -1.358 37.473 39.000 -0.282 0.000 1.047 91 F HN 1.181 nan 8.300 nan 0.000 0.607 92 G N -0.906 107.911 108.800 0.029 0.000 2.258 92 G HA2 -0.328 3.632 3.960 0.000 0.000 0.233 92 G HA3 -0.328 3.632 3.960 0.000 0.000 0.233 92 G C 0.129 175.019 174.900 -0.017 0.000 1.006 92 G CA -0.148 44.961 45.100 0.016 0.000 0.620 92 G HN 0.317 nan 8.290 nan 0.000 0.511 93 I N 2.678 123.211 120.570 -0.061 0.000 2.452 93 I HA 0.284 4.454 4.170 0.000 0.000 0.287 93 I C 0.203 176.296 176.117 -0.040 0.000 1.079 93 I CA -0.625 60.640 61.300 -0.059 0.000 1.387 93 I CB 0.745 38.685 38.000 -0.100 0.000 1.404 93 I HN 0.065 nan 8.210 nan 0.000 0.522 94 N N 6.858 125.537 118.700 -0.036 0.000 2.514 94 N HA 0.355 5.095 4.740 0.000 0.000 0.277 94 N C 0.740 176.205 175.510 -0.075 0.000 1.126 94 N CA -0.123 52.904 53.050 -0.038 0.000 0.978 94 N CB 1.534 40.014 38.487 -0.011 0.000 1.106 94 N HN 0.535 nan 8.380 nan 0.000 0.461 95 I N -1.554 118.946 120.570 -0.118 0.000 4.338 95 I HA 0.428 4.598 4.170 0.000 0.000 0.315 95 I C 0.947 177.042 176.117 -0.037 0.000 1.262 95 I CA -0.219 60.977 61.300 -0.172 0.000 1.298 95 I CB 0.513 38.213 38.000 -0.500 0.000 1.257 95 I HN 0.331 nan 8.210 nan 0.000 0.444 96 G N 1.357 110.191 108.800 0.058 0.000 2.696 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 -1.468 173.506 174.900 0.122 0.000 1.398 96 G CA -0.454 44.731 45.100 0.141 0.000 0.920 96 G HN -0.046 nan 8.290 nan 0.000 0.492 97 K N 0.057 120.518 120.400 0.101 0.000 2.372 97 K HA 0.748 5.068 4.320 0.000 0.000 0.251 97 K C 1.223 177.866 176.600 0.072 0.000 1.055 97 K CA -0.180 56.152 56.287 0.074 0.000 0.879 97 K CB 2.139 34.671 32.500 0.052 0.000 1.384 97 K HN 0.738 nan 8.250 nan 0.000 0.465 98 A N 0.611 123.462 122.820 0.052 0.000 2.623 98 A HA -0.285 4.035 4.320 0.000 0.000 0.260 98 A C 1.305 178.922 177.584 0.055 0.000 1.768 98 A CA 2.473 54.536 52.037 0.044 0.000 1.052 98 A CB -1.782 17.238 19.000 0.034 0.000 0.464 98 A HN 0.863 nan 8.150 nan 0.000 0.414 99 G N -0.622 108.210 108.800 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 -0.660 174.282 174.900 0.070 0.000 1.243 99 G CA 0.400 45.536 45.100 0.059 0.000 1.053 99 G HN 0.516 nan 8.290 nan 0.000 0.562 100 D N 0.156 120.608 120.400 0.087 0.000 2.443 100 D HA 0.176 4.816 4.640 0.000 0.000 0.239 100 D C 0.548 176.911 176.300 0.105 0.000 1.136 100 D CA 0.665 54.720 54.000 0.092 0.000 0.879 100 D CB 1.536 42.400 40.800 0.106 0.000 1.195 100 D HN -0.009 nan 8.370 nan 0.000 0.443 101 T N 2.154 116.754 114.554 0.076 0.000 3.383 101 T HA 0.365 4.715 4.350 0.000 0.000 0.324 101 T C 0.193 174.930 174.700 0.061 0.000 1.822 101 T CA -0.722 61.413 62.100 0.058 0.000 1.424 101 T CB -1.098 67.789 68.868 0.032 0.000 1.093 101 T HN 0.310 nan 8.240 nan 0.000 0.748 102 I N 0.436 121.075 120.570 0.116 0.000 2.474 102 I HA 0.761 4.931 4.170 0.000 0.000 0.287 102 I C 0.981 177.177 176.117 0.133 0.000 1.048 102 I CA -1.006 60.370 61.300 0.126 0.000 1.383 102 I CB 0.773 38.879 38.000 0.176 0.000 1.412 102 I HN 0.312 nan 8.210 nan 0.000 0.531 103 G N 3.982 112.788 108.800 0.010 0.000 2.509 103 G HA2 0.349 4.309 3.960 0.000 0.000 0.269 103 G HA3 0.349 4.309 3.960 0.000 0.000 0.269 103 G C 0.410 175.083 174.900 -0.378 0.000 1.416 103 G CA -0.733 44.248 45.100 -0.197 0.000 1.052 103 G HN 0.867 nan 8.290 nan 0.000 0.542 104 I N -1.863 118.204 120.570 -0.838 0.000 3.228 104 I HA 0.288 4.458 4.170 0.000 0.000 0.279 104 I C 0.801 176.477 176.117 -0.734 0.000 1.221 104 I CA 0.143 60.770 61.300 -1.123 0.000 1.458 104 I CB 0.159 37.192 38.000 -1.611 0.000 1.105 104 I HN 0.306 nan 8.210 nan 0.000 0.445 105 F N 0.565 120.401 119.950 -0.190 0.000 2.668 105 F HA 0.211 4.738 4.527 0.000 0.000 0.297 105 F C 0.691 176.467 175.800 -0.040 0.000 1.124 105 F CA -0.410 57.558 58.000 -0.053 0.000 1.353 105 F CB 0.023 39.067 39.000 0.074 0.000 0.992 105 F HN -0.044 nan 8.300 nan 0.000 0.524 106 D N 2.613 123.033 120.400 0.033 0.000 2.826 106 D HA 0.096 4.736 4.640 0.000 0.000 0.247 106 D C 0.309 176.590 176.300 -0.031 0.000 1.238 106 D CA 0.674 54.676 54.000 0.003 0.000 0.894 106 D CB -0.103 40.684 40.800 -0.022 0.000 1.100 106 D HN 0.309 nan 8.370 nan 0.000 0.453 107 L N -2.207 119.015 121.223 -0.001 0.000 2.250 107 L HA 0.514 4.854 4.340 0.000 0.000 0.252 107 L C 0.408 177.260 176.870 -0.029 0.000 1.054 107 L CA -1.507 53.310 54.840 -0.037 0.000 0.856 107 L CB 0.558 42.558 42.059 -0.098 0.000 1.443 107 L HN -0.356 nan 8.230 nan 0.000 0.427 108 V N 0.367 120.232 119.914 -0.083 0.000 2.720 108 V HA 0.039 4.159 4.120 0.000 0.000 0.307 108 V C 0.614 176.628 176.094 -0.133 0.000 1.071 108 V CA 0.322 62.559 62.300 -0.106 0.000 1.199 108 V CB 0.625 32.362 31.823 -0.144 0.000 0.900 108 V HN 0.762 nan 8.190 nan 0.000 0.494 109 S N 4.702 120.315 115.700 -0.145 0.000 2.501 109 S HA 0.857 5.327 4.470 0.000 0.000 0.301 109 S C -0.861 173.593 174.600 -0.242 0.000 1.096 109 S CA -0.708 57.347 58.200 -0.241 0.000 1.063 109 S CB 0.679 63.708 63.200 -0.286 0.000 1.042 109 S HN 0.599 nan 8.310 nan 0.000 0.494 110 L N 3.587 124.631 121.223 -0.299 0.000 2.526 110 L HA 0.478 4.818 4.340 0.000 0.000 0.263 110 L C -0.573 176.258 176.870 -0.065 0.000 0.943 110 L CA -0.937 53.789 54.840 -0.190 0.000 0.859 110 L CB 2.217 44.133 42.059 -0.238 0.000 1.313 110 L HN 0.542 nan 8.230 nan 0.000 0.406 111 K N 1.676 122.065 120.400 -0.018 0.000 2.219 111 K HA 0.727 5.047 4.320 0.000 0.000 0.258 111 K C -0.250 176.401 176.600 0.084 0.000 1.008 111 K CA -0.228 56.059 56.287 -0.001 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 1.910 124.749 122.820 0.032 0.000 2.594 112 A HA 0.582 4.902 4.320 0.000 0.000 0.295 112 A C -0.709 176.847 177.584 -0.047 0.000 1.071 112 A CA -0.817 51.215 52.037 -0.009 0.000 0.685 112 A CB 0.627 19.619 19.000 -0.013 0.000 1.285 112 A HN 0.737 nan 8.150 nan 0.000 0.405 113 L N -0.072 121.108 121.223 -0.071 0.000 5.860 113 L HA -0.259 4.081 4.340 0.000 0.000 0.263 113 L C -0.144 176.695 176.870 -0.052 0.000 1.188 113 L CA 1.350 56.149 54.840 -0.068 0.000 1.395 113 L CB -0.019 41.994 42.059 -0.077 0.000 2.166 113 L HN 0.929 nan 8.230 nan 0.000 0.889 114 D N -0.640 119.728 120.400 -0.053 0.000 3.244 114 D HA 0.247 4.887 4.640 0.000 0.000 0.292 114 D C -0.170 176.101 176.300 -0.048 0.000 1.652 114 D CA 0.676 54.650 54.000 -0.044 0.000 0.803 114 D CB 0.641 41.422 40.800 -0.033 0.000 1.390 114 D HN 0.655 nan 8.370 nan 0.000 0.528 115 G N 0.678 109.440 108.800 -0.064 0.000 2.437 115 G HA2 0.570 4.530 3.960 0.000 0.000 0.315 115 G HA3 0.570 4.530 3.960 0.000 0.000 0.315 115 G C -0.020 174.817 174.900 -0.106 0.000 1.210 115 G CA -0.353 44.704 45.100 -0.073 0.000 0.943 115 G HN -0.031 nan 8.290 nan 0.000 0.471 116 V N 2.510 122.362 119.914 -0.103 0.000 2.960 116 V HA 0.516 4.636 4.120 0.000 0.000 0.315 116 V C 0.946 176.951 176.094 -0.148 0.000 1.087 116 V CA -0.954 61.252 62.300 -0.157 0.000 0.982 116 V CB 1.599 33.360 31.823 -0.103 0.000 1.039 116 V HN 0.636 nan 8.190 nan 0.000 0.437 117 L N 1.327 122.421 121.223 -0.214 0.000 2.035 117 L HA 0.173 4.513 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 0.651 55.407 54.840 -0.140 0.000 0.852 117 L CB -1.513 40.471 42.059 -0.124 0.000 0.946 117 L HN 0.494 nan 8.230 nan 0.000 0.483 118 P HA 0.002 nan 4.420 nan 0.000 0.220 118 P C -0.968 176.379 177.300 0.078 0.000 1.152 118 P CA 0.804 63.902 63.100 -0.004 0.000 0.812 118 P CB 0.148 31.887 31.700 0.066 0.000 0.792 119 D N -1.567 118.890 120.400 0.095 0.000 3.453 119 D HA 0.024 4.664 4.640 0.000 0.000 0.216 119 D C 0.660 177.092 176.300 0.220 0.000 1.223 119 D CA 0.979 55.060 54.000 0.135 0.000 0.689 119 D CB -1.225 39.621 40.800 0.077 0.000 0.449 119 D HN 0.399 nan 8.370 nan 0.000 0.193 120 G N -0.032 108.923 108.800 0.259 0.000 2.520 120 G HA2 -0.234 3.726 3.960 0.000 0.000 0.248 120 G HA3 -0.234 3.726 3.960 0.000 0.000 0.248 120 G C -0.220 174.756 174.900 0.127 0.000 1.161 120 G CA -0.137 45.069 45.100 0.176 0.000 0.946 120 G HN 0.962 nan 8.290 nan 0.000 0.565 121 V N 1.883 121.810 119.914 0.021 0.000 2.408 121 V HA 0.557 4.677 4.120 0.000 0.000 0.267 121 V C 1.290 177.299 176.094 -0.141 0.000 1.047 121 V CA 0.810 63.052 62.300 -0.096 0.000 0.937 121 V CB 0.588 32.376 31.823 -0.057 0.000 0.999 121 V HN 1.052 nan 8.190 nan 0.000 0.472 122 S N 3.216 118.685 115.700 -0.385 0.000 2.071 122 S HA 0.058 4.528 4.470 0.000 0.000 0.187 122 S C 0.348 174.866 174.600 -0.136 0.000 1.376 122 S CA 0.008 58.028 58.200 -0.300 0.000 1.398 122 S CB 0.211 63.044 63.200 -0.613 0.000 0.641 122 S HN 0.826 nan 8.310 nan 0.000 0.392 123 D N 0.910 121.247 120.400 -0.105 0.000 2.313 123 D HA 0.454 5.094 4.640 0.000 0.000 0.239 123 D C 0.117 176.372 176.300 -0.074 0.000 1.142 123 D CA 0.028 53.996 54.000 -0.052 0.000 0.847 123 D CB 1.477 42.276 40.800 -0.002 0.000 1.082 123 D HN 0.523 nan 8.370 nan 0.000 0.480 124 A N 2.693 125.475 122.820 -0.063 0.000 2.264 124 A HA -0.107 4.213 4.320 0.000 0.000 0.207 124 A C 2.117 179.668 177.584 -0.056 0.000 1.196 124 A CA 0.616 52.614 52.037 -0.065 0.000 0.778 124 A CB -0.192 18.779 19.000 -0.048 0.000 0.779 124 A HN 0.491 nan 8.150 nan 0.000 0.483 125 S N 0.091 115.763 115.700 -0.046 0.000 2.368 125 S HA -0.174 4.296 4.470 0.000 0.000 0.226 125 S C 1.261 175.812 174.600 -0.082 0.000 1.044 125 S CA 0.901 59.077 58.200 -0.041 0.000 1.062 125 S CB -0.317 62.881 63.200 -0.005 0.000 0.931 125 S HN 0.584 nan 8.310 nan 0.000 0.440 126 R N 2.262 122.680 120.500 -0.138 0.000 2.401 126 R HA 0.163 4.503 4.340 0.000 0.000 0.299 126 R C 0.648 176.880 176.300 -0.113 0.000 1.064 126 R CA 0.140 56.120 56.100 -0.201 0.000 1.000 126 R CB 0.427 30.526 30.300 -0.335 0.000 0.973 126 R HN 0.454 nan 8.270 nan 0.000 0.438 127 T N 0.691 115.198 114.554 -0.077 0.000 2.885 127 T HA 0.028 4.378 4.350 0.000 0.000 0.356 127 T C 1.564 176.255 174.700 -0.015 0.000 1.137 127 T CA -0.044 62.037 62.100 -0.031 0.000 1.014 127 T CB 0.564 69.429 68.868 -0.006 0.000 1.410 127 T HN 0.551 nan 8.240 nan 0.000 0.532 128 S N 0.616 116.324 115.700 0.013 0.000 2.455 128 S HA 0.151 4.621 4.470 0.000 0.000 0.199 128 S C 1.662 176.300 174.600 0.064 0.000 1.169 128 S CA 1.194 59.412 58.200 0.031 0.000 1.503 128 S CB -1.186 62.036 63.200 0.037 0.000 0.960 128 S HN 1.399 nan 8.310 nan 0.000 0.385 129 A N 0.995 123.885 122.820 0.117 0.000 2.681 129 A HA -0.296 4.024 4.320 0.000 0.000 0.311 129 A C 0.940 178.611 177.584 0.145 0.000 1.522 129 A CA 1.585 53.764 52.037 0.236 0.000 0.910 129 A CB -1.835 17.396 19.000 0.385 0.000 0.965 129 A HN 0.627 nan 8.150 nan 0.000 0.468 130 D N -0.453 119.987 120.400 0.066 0.000 2.162 130 D HA -0.015 4.625 4.640 0.000 0.000 0.252 130 D C 1.484 177.805 176.300 0.034 0.000 1.095 130 D CA 0.944 54.957 54.000 0.022 0.000 0.928 130 D CB -0.188 40.649 40.800 0.062 0.000 0.989 130 D HN 0.299 nan 8.370 nan 0.000 0.401 131 D N -0.793 119.654 120.400 0.078 0.000 2.280 131 D HA -0.174 4.466 4.640 0.000 0.000 0.206 131 D C 1.583 178.044 176.300 0.269 0.000 0.988 131 D CA 1.022 55.105 54.000 0.138 0.000 0.886 131 D CB 0.118 40.998 40.800 0.133 0.000 0.914 131 D HN 0.052 nan 8.370 nan 0.000 0.473 132 K N -0.331 120.207 120.400 0.230 0.000 2.097 132 K HA -0.091 4.229 4.320 0.000 0.000 0.206 132 K C 1.877 178.743 176.600 0.443 0.000 1.049 132 K CA 1.394 57.864 56.287 0.305 0.000 0.933 132 K CB -0.490 32.193 32.500 0.304 0.000 0.717 132 K HN 0.596 nan 8.250 nan 0.000 0.442 133 W N -1.934 119.494 121.300 0.212 0.000 3.184 133 W HA 0.194 4.854 4.660 0.000 0.000 0.182 133 W C 1.112 177.760 176.519 0.215 0.000 0.992 133 W CA -0.406 57.065 57.345 0.211 0.000 1.342 133 W CB -0.624 28.907 29.460 0.118 0.000 0.673 133 W HN -0.217 nan 8.180 nan 0.000 0.830 134 L N 2.821 123.618 121.223 -0.710 0.000 2.046 134 L HA -0.054 4.286 4.340 0.000 0.000 0.208 134 L C -0.526 176.304 176.870 -0.067 0.000 1.077 134 L CA 2.274 56.733 54.840 -0.634 0.000 0.747 134 L CB -1.973 39.609 42.059 -0.795 0.000 0.896 134 L HN -0.181 nan 8.230 nan 0.000 0.432 135 P HA -0.176 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 1.103 64.134 63.100 -0.114 0.000 0.832 135 P CB -0.002 31.437 31.700 -0.435 0.000 0.787 136 L N -2.201 119.014 121.223 -0.013 0.000 2.042 136 L HA -0.235 4.106 4.340 0.000 0.000 0.210 136 L C 2.472 179.506 176.870 0.273 0.000 1.076 136 L CA 1.683 56.667 54.840 0.240 0.000 0.749 136 L CB -0.651 41.715 42.059 0.510 0.000 0.893 136 L HN -0.072 nan 8.230 nan 0.000 0.432 137 Y N 0.125 120.513 120.300 0.147 0.000 2.133 137 Y HA -0.240 4.310 4.550 0.000 0.000 0.287 137 Y C 2.285 178.269 175.900 0.140 0.000 1.134 137 Y CA 1.782 59.967 58.100 0.142 0.000 1.133 137 Y CB -0.338 38.202 38.460 0.133 0.000 0.987 137 Y HN 0.075 nan 8.280 nan 0.000 0.502 138 L N -0.679 120.664 121.223 0.199 0.000 2.079 138 L HA -0.266 4.074 4.340 0.000 0.000 0.210 138 L C 2.361 179.422 176.870 0.319 0.000 1.081 138 L CA 1.360 56.342 54.840 0.237 0.000 0.752 138 L CB -0.802 41.364 42.059 0.179 0.000 0.896 138 L HN 0.261 nan 8.230 nan 0.000 0.433 139 L N -0.448 120.887 121.223 0.186 0.000 2.156 139 L HA -0.044 4.296 4.340 0.000 0.000 0.208 139 L C 2.634 179.649 176.870 0.241 0.000 1.095 139 L CA 1.042 55.987 54.840 0.176 0.000 0.770 139 L CB -0.936 41.153 42.059 0.050 0.000 0.914 139 L HN 0.283 nan 8.230 nan 0.000 0.439 140 G N -0.080 108.820 108.800 0.167 0.000 2.471 140 G HA2 -0.134 3.826 3.960 0.000 0.000 0.219 140 G HA3 -0.134 3.826 3.960 0.000 0.000 0.219 140 G C 1.587 176.499 174.900 0.020 0.000 1.125 140 G CA 0.218 45.392 45.100 0.123 0.000 0.775 140 G HN 0.239 nan 8.290 nan 0.000 0.548 141 L N -0.980 120.207 121.223 -0.060 0.000 2.313 141 L HA 0.068 4.408 4.340 0.000 0.000 0.214 141 L C 2.385 179.313 176.870 0.096 0.000 1.119 141 L CA 0.442 55.102 54.840 -0.300 0.000 0.809 141 L CB -0.297 41.376 42.059 -0.644 0.000 0.933 141 L HN 0.361 nan 8.230 nan 0.000 0.449 142 Y N 1.057 121.513 120.300 0.260 0.000 2.242 142 Y HA -0.312 4.238 4.550 0.000 0.000 0.291 142 Y C 2.829 178.868 175.900 0.233 0.000 1.137 142 Y CA 1.436 59.751 58.100 0.358 0.000 1.181 142 Y CB 0.095 38.809 38.460 0.424 0.000 0.989 142 Y HN 0.041 nan 8.280 nan 0.000 0.527 143 R N 0.201 120.728 120.500 0.045 0.000 2.066 143 R HA -0.122 4.218 4.340 0.000 0.000 0.232 143 R C 1.841 178.149 176.300 0.014 0.000 1.131 143 R CA 2.114 58.192 56.100 -0.035 0.000 0.955 143 R CB -0.974 29.372 30.300 0.076 0.000 0.851 143 R HN 0.290 nan 8.270 nan 0.000 0.432 144 V N 0.368 120.325 119.914 0.073 0.000 2.427 144 V HA -0.049 4.071 4.120 0.000 0.000 0.248 144 V C 2.292 178.549 176.094 0.272 0.000 1.051 144 V CA 1.896 64.289 62.300 0.156 0.000 1.048 144 V CB -0.896 30.985 31.823 0.096 0.000 0.666 144 V HN 0.666 nan 8.190 nan 0.000 0.456 145 G N -0.311 108.680 108.800 0.318 0.000 2.422 145 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 145 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 145 G C 1.686 176.649 174.900 0.105 0.000 1.140 145 G CA 0.707 45.979 45.100 0.287 0.000 0.775 145 G HN 0.405 nan 8.290 nan 0.000 0.545 146 R N -0.059 120.451 120.500 0.017 0.000 2.094 146 R HA -0.078 4.262 4.340 0.000 0.000 0.239 146 R C 1.649 177.969 176.300 0.034 0.000 1.137 146 R CA 1.634 57.719 56.100 -0.025 0.000 0.943 146 R CB -0.778 29.450 30.300 -0.120 0.000 0.850 146 R HN 0.367 nan 8.270 nan 0.000 0.433 147 T N -0.987 113.606 114.554 0.066 0.000 2.732 147 T HA 0.052 4.402 4.350 0.000 0.000 0.287 147 T C 0.524 175.299 174.700 0.125 0.000 0.993 147 T CA -0.151 62.000 62.100 0.084 0.000 0.966 147 T CB 1.182 70.099 68.868 0.082 0.000 1.047 147 T HN 0.242 nan 8.240 nan 0.000 0.527 148 Q N -0.536 119.343 119.800 0.132 0.000 1.982 148 Q HA 0.166 4.506 4.340 0.000 0.000 0.208 148 Q C -0.431 175.687 176.000 0.197 0.000 0.751 148 Q CA 0.016 55.925 55.803 0.177 0.000 0.914 148 Q CB 0.574 29.368 28.738 0.093 0.000 1.207 148 Q HN 0.690 nan 8.270 nan 0.000 0.433 149 M N -0.761 118.858 119.600 0.031 0.000 2.528 149 M HA 0.494 4.974 4.480 0.000 0.000 0.318 149 M C -1.914 173.992 176.300 -0.656 0.000 1.195 149 M CA -2.149 53.064 55.300 -0.146 0.000 1.000 149 M CB -0.562 31.979 32.600 -0.097 0.000 1.615 149 M HN -0.344 nan 8.290 nan 0.000 0.469 150 P HA -0.196 nan 4.420 nan 0.000 0.226 150 P C 1.058 177.923 177.300 -0.725 0.000 1.139 150 P CA 1.346 63.861 63.100 -0.975 0.000 0.777 150 P CB -0.204 31.291 31.700 -0.341 0.000 0.757 151 E N -0.876 119.013 120.200 -0.517 0.000 2.268 151 E HA -0.205 4.145 4.350 0.000 0.000 0.195 151 E C 1.590 178.115 176.600 -0.125 0.000 0.995 151 E CA 0.737 56.997 56.400 -0.233 0.000 0.836 151 E CB -0.242 29.384 29.700 -0.123 0.000 0.763 151 E HN 0.357 nan 8.360 nan 0.000 0.491 152 Y N -0.141 120.190 120.300 0.051 0.000 2.081 152 Y HA -0.130 4.420 4.550 0.000 0.000 0.280 152 Y C 1.798 177.747 175.900 0.082 0.000 1.163 152 Y CA 0.945 59.092 58.100 0.079 0.000 1.135 152 Y CB -1.067 37.449 38.460 0.092 0.000 0.970 152 Y HN -0.164 nan 8.280 nan 0.000 0.498 153 R N 0.784 121.550 120.500 0.443 0.000 2.386 153 R HA 0.083 4.423 4.340 0.000 0.000 0.216 153 R C 0.775 177.139 176.300 0.108 0.000 1.119 153 R CA 0.435 56.695 56.100 0.268 0.000 1.158 153 R CB -0.360 30.109 30.300 0.281 0.000 1.057 153 R HN 0.334 nan 8.270 nan 0.000 0.489 154 K N -1.876 118.573 120.400 0.082 0.000 2.558 154 K HA 0.217 4.537 4.320 0.000 0.000 0.215 154 K C 0.918 177.556 176.600 0.063 0.000 1.298 154 K CA 0.248 56.561 56.287 0.044 0.000 1.008 154 K CB 0.653 33.152 32.500 -0.001 0.000 1.073 154 K HN -0.092 nan 8.250 nan 0.000 0.606 155 K N -0.316 120.142 120.400 0.097 0.000 2.399 155 K HA 0.295 4.615 4.320 0.000 0.000 0.196 155 K C 1.242 177.926 176.600 0.141 0.000 1.103 155 K CA 0.078 56.430 56.287 0.108 0.000 0.986 155 K CB 0.575 33.138 32.500 0.105 0.000 0.952 155 K HN 0.022 nan 8.250 nan 0.000 0.541 156 L N 1.114 122.438 121.223 0.169 0.000 2.270 156 L HA 0.027 4.367 4.340 0.000 0.000 0.210 156 L C 2.280 179.273 176.870 0.205 0.000 1.104 156 L CA 0.549 55.516 54.840 0.211 0.000 0.804 156 L CB 0.005 42.216 42.059 0.254 0.000 0.937 156 L HN 0.333 nan 8.230 nan 0.000 0.450 157 M N -0.215 119.461 119.600 0.128 0.000 2.117 157 M HA -0.253 4.227 4.480 0.000 0.000 0.262 157 M C 1.044 177.413 176.300 0.114 0.000 1.065 157 M CA 2.062 57.414 55.300 0.086 0.000 1.114 157 M CB -0.049 32.581 32.600 0.050 0.000 1.361 157 M HN 0.122 nan 8.290 nan 0.000 0.408 158 D N -0.087 120.386 120.400 0.122 0.000 2.347 158 D HA 0.061 4.701 4.640 0.000 0.000 0.213 158 D C 1.799 178.205 176.300 0.176 0.000 0.985 158 D CA 0.934 55.010 54.000 0.128 0.000 0.879 158 D CB -0.236 40.628 40.800 0.107 0.000 0.919 158 D HN 0.559 nan 8.370 nan 0.000 0.526 159 G N 1.277 110.206 108.800 0.214 0.000 2.434 159 G HA2 -0.175 3.785 3.960 0.000 0.000 0.214 159 G HA3 -0.175 3.785 3.960 0.000 0.000 0.214 159 G C 1.575 176.667 174.900 0.319 0.000 1.202 159 G CA 0.920 46.187 45.100 0.279 0.000 0.788 159 G HN 0.343 nan 8.290 nan 0.000 0.539 160 L N 0.532 121.958 121.223 0.337 0.000 2.079 160 L HA 0.034 4.374 4.340 0.000 0.000 0.210 160 L C 2.433 179.407 176.870 0.174 0.000 1.081 160 L CA 2.489 57.505 54.840 0.293 0.000 0.752 160 L CB -1.823 40.429 42.059 0.322 0.000 0.896 160 L HN 0.200 nan 8.230 nan 0.000 0.433 161 T N -4.391 110.251 114.554 0.147 0.000 3.148 161 T HA 0.090 4.440 4.350 0.000 0.000 0.253 161 T C 1.232 176.001 174.700 0.116 0.000 1.134 161 T CA 0.817 62.978 62.100 0.102 0.000 1.051 161 T CB -0.659 68.257 68.868 0.079 0.000 0.959 161 T HN 0.388 nan 8.240 nan 0.000 0.525 162 N N 0.888 119.684 118.700 0.161 0.000 2.205 162 N HA 0.122 4.862 4.740 0.000 0.000 0.201 162 N C 0.899 176.519 175.510 0.183 0.000 1.128 162 N CA -0.086 53.071 53.050 0.178 0.000 0.867 162 N CB 0.370 38.995 38.487 0.229 0.000 0.996 162 N HN 0.481 nan 8.380 nan 0.000 0.503 163 Q N -0.689 119.215 119.800 0.174 0.000 2.237 163 Q HA 0.265 4.605 4.340 0.000 0.000 0.252 163 Q C -0.057 175.967 176.000 0.040 0.000 0.877 163 Q CA 0.037 55.947 55.803 0.178 0.000 1.011 163 Q CB 0.337 29.212 28.738 0.229 0.000 1.118 163 Q HN 0.351 nan 8.270 nan 0.000 0.458 164 C N 0.550 119.875 119.300 0.042 0.000 3.491 164 C HA 0.144 4.604 4.460 0.000 0.000 0.298 164 C C 0.565 175.563 174.990 0.014 0.000 1.424 164 C CA -0.516 58.499 59.018 -0.005 0.000 1.772 164 C CB 0.132 27.869 27.740 -0.005 0.000 2.447 164 C HN 0.267 nan 8.230 nan 0.000 0.670 165 K N 2.734 123.160 120.400 0.043 0.000 2.062 165 K HA 0.094 4.414 4.320 0.000 0.000 0.251 165 K C 0.360 176.976 176.600 0.027 0.000 1.113 165 K CA 0.594 56.902 56.287 0.035 0.000 1.096 165 K CB -0.256 32.267 32.500 0.040 0.000 1.099 165 K HN 0.353 nan 8.250 nan 0.000 0.350 166 M N 1.328 120.936 119.600 0.013 0.000 2.297 166 M HA -0.244 4.236 4.480 0.000 0.000 0.200 166 M C 0.087 176.394 176.300 0.011 0.000 0.414 166 M CA 0.836 56.141 55.300 0.009 0.000 0.449 166 M CB -2.434 30.173 32.600 0.012 0.000 1.436 166 M HN 0.579 nan 8.290 nan 0.000 0.912 167 I N -1.131 119.429 120.570 -0.015 0.000 3.486 167 I HA 0.130 4.300 4.170 0.000 0.000 0.263 167 I C 0.874 176.905 176.117 -0.144 0.000 1.088 167 I CA 0.361 61.624 61.300 -0.062 0.000 1.548 167 I CB -0.194 37.779 38.000 -0.046 0.000 1.776 167 I HN 0.527 nan 8.210 nan 0.000 0.397 168 N N 3.608 122.221 118.700 -0.145 0.000 2.558 168 N HA -0.201 4.539 4.740 0.000 0.000 0.302 168 N C -0.414 174.949 175.510 -0.245 0.000 1.322 168 N CA 0.975 53.928 53.050 -0.161 0.000 0.687 168 N CB -0.177 38.258 38.487 -0.087 0.000 0.992 168 N HN 0.512 nan 8.380 nan 0.000 0.524 169 E N 1.498 121.480 120.200 -0.363 0.000 3.658 169 E HA 0.337 4.687 4.350 0.000 0.000 0.302 169 E C 0.631 177.090 176.600 -0.235 0.000 0.845 169 E CA 0.014 56.169 56.400 -0.409 0.000 1.239 169 E CB 0.023 29.208 29.700 -0.859 0.000 2.708 169 E HN 0.702 nan 8.360 nan 0.000 0.533 170 Q N -1.433 118.229 119.800 -0.230 0.000 2.237 170 Q HA 0.334 4.674 4.340 0.000 0.000 0.439 170 Q C -0.877 175.153 176.000 0.051 0.000 0.495 170 Q CA -0.412 55.362 55.803 -0.048 0.000 0.998 170 Q CB 0.734 29.477 28.738 0.008 0.000 1.113 170 Q HN 0.207 nan 8.270 nan 0.000 0.288 171 F N 0.173 120.076 119.950 -0.078 0.000 2.835 171 F HA 0.430 4.957 4.527 0.000 0.000 0.373 171 F C 0.952 176.732 175.800 -0.034 0.000 1.209 171 F CA -0.070 57.903 58.000 -0.045 0.000 1.082 171 F CB 1.762 40.782 39.000 0.032 0.000 1.472 171 F HN 0.496 nan 8.300 nan 0.000 0.519 172 E N -0.352 119.545 120.200 -0.506 0.000 3.874 172 E HA 0.265 4.615 4.350 0.000 0.000 0.216 172 E C -2.335 174.225 176.600 -0.067 0.000 1.307 172 E CA -0.296 55.944 56.400 -0.266 0.000 1.536 172 E CB 0.456 30.002 29.700 -0.256 0.000 1.996 172 E HN 0.327 nan 8.360 nan 0.000 0.602 173 P HA 0.181 nan 4.420 nan 0.000 0.307 173 P C -0.059 177.439 177.300 0.330 0.000 1.306 173 P CA -0.040 63.138 63.100 0.131 0.000 0.742 173 P CB 0.830 32.607 31.700 0.129 0.000 1.349 174 L N -2.109 119.259 121.223 0.243 0.000 3.337 174 L HA 0.240 4.580 4.340 0.000 0.000 0.313 174 L C 0.189 177.137 176.870 0.129 0.000 1.071 174 L CA 0.124 55.086 54.840 0.204 0.000 1.192 174 L CB 0.498 42.633 42.059 0.127 0.000 1.895 174 L HN 0.028 nan 8.230 nan 0.000 0.596 175 V N 3.277 123.247 119.914 0.093 0.000 2.599 175 V HA 0.206 4.326 4.120 0.000 0.000 0.300 175 V C -1.882 174.212 176.094 -0.001 0.000 1.034 175 V CA -1.107 61.209 62.300 0.026 0.000 1.115 175 V CB 0.434 32.252 31.823 -0.008 0.000 0.934 175 V HN 0.090 nan 8.190 nan 0.000 0.485 176 P HA 0.117 nan 4.420 nan 0.000 0.269 176 P C 0.493 177.629 177.300 -0.273 0.000 1.209 176 P CA 0.085 63.089 63.100 -0.160 0.000 0.776 176 P CB 0.621 32.233 31.700 -0.148 0.000 0.876 177 E N 2.423 122.350 120.200 -0.455 0.000 1.987 177 E HA -0.112 4.238 4.350 0.000 0.000 0.198 177 E C 1.176 177.516 176.600 -0.435 0.000 0.968 177 E CA 1.136 57.224 56.400 -0.521 0.000 0.867 177 E CB -0.855 28.536 29.700 -0.514 0.000 0.819 177 E HN 0.674 nan 8.360 nan 0.000 0.516 178 G N 1.496 110.058 108.800 -0.397 0.000 2.269 178 G HA2 -0.372 3.589 3.960 0.000 0.000 0.277 178 G HA3 -0.372 3.589 3.960 0.000 0.000 0.277 178 G C -0.264 174.535 174.900 -0.168 0.000 1.008 178 G CA 0.900 45.885 45.100 -0.191 0.000 0.774 178 G HN 0.487 nan 8.290 nan 0.000 0.511 179 R N -1.974 118.383 120.500 -0.238 0.000 2.288 179 R HA -0.149 4.191 4.340 0.000 0.000 0.345 179 R C 0.107 176.269 176.300 -0.230 0.000 1.094 179 R CA 1.091 57.051 56.100 -0.233 0.000 0.897 179 R CB -1.146 29.080 30.300 -0.124 0.000 2.636 179 R HN 0.544 nan 8.270 nan 0.000 0.491 180 D N 0.094 120.303 120.400 -0.319 0.000 1.689 180 D HA 0.098 4.738 4.640 0.000 0.000 0.643 180 D C 1.012 177.139 176.300 -0.288 0.000 0.804 180 D CA 0.604 54.456 54.000 -0.248 0.000 1.125 180 D CB 0.109 40.791 40.800 -0.197 0.000 1.506 180 D HN 0.282 nan 8.370 nan 0.000 0.499 181 I N 0.314 120.615 120.570 -0.448 0.000 2.956 181 I HA 0.110 4.280 4.170 0.000 0.000 0.233 181 I C 1.654 177.479 176.117 -0.487 0.000 1.054 181 I CA 0.358 61.418 61.300 -0.400 0.000 1.456 181 I CB -0.440 37.340 38.000 -0.366 0.000 1.297 181 I HN -0.027 nan 8.210 nan 0.000 0.448 182 F N 0.464 120.069 119.950 -0.575 0.000 2.727 182 F HA 0.321 4.848 4.527 0.000 0.000 0.302 182 F C 1.074 176.298 175.800 -0.961 0.000 1.097 182 F CA -0.473 56.809 58.000 -1.196 0.000 1.330 182 F CB -1.326 36.887 39.000 -1.311 0.000 1.084 182 F HN 0.006 nan 8.300 nan 0.000 0.578 183 D N 1.081 121.088 120.400 -0.655 0.000 2.269 183 D HA -0.104 4.536 4.640 0.000 0.000 0.208 183 D C 2.270 178.485 176.300 -0.142 0.000 0.963 183 D CA 0.813 54.624 54.000 -0.315 0.000 0.864 183 D CB -0.164 40.442 40.800 -0.324 0.000 0.936 183 D HN 0.228 nan 8.370 nan 0.000 0.505 184 V N 0.614 120.421 119.914 -0.178 0.000 2.380 184 V HA -0.258 3.862 4.120 0.000 0.000 0.251 184 V C 1.769 177.956 176.094 0.156 0.000 1.063 184 V CA 1.277 63.577 62.300 0.000 0.000 1.055 184 V CB -0.612 31.238 31.823 0.045 0.000 0.657 184 V HN 0.365 nan 8.190 nan 0.000 0.455 185 W N 0.894 122.133 121.300 -0.102 0.000 2.374 185 W HA -0.002 4.658 4.660 0.000 0.000 0.288 185 W C 2.563 179.067 176.519 -0.024 0.000 1.218 185 W CA 0.874 58.060 57.345 -0.265 0.000 1.245 185 W CB -1.789 27.194 29.460 -0.795 0.000 1.126 185 W HN 0.346 nan 8.180 nan 0.000 0.545 186 G N 0.656 109.663 108.800 0.347 0.000 2.505 186 G HA2 -0.337 3.623 3.960 0.000 0.000 0.220 186 G HA3 -0.337 3.623 3.960 0.000 0.000 0.220 186 G C 1.217 176.284 174.900 0.277 0.000 1.145 186 G CA 1.256 46.597 45.100 0.402 0.000 0.761 186 G HN 0.382 nan 8.290 nan 0.000 0.571 187 N N 0.580 119.396 118.700 0.194 0.000 2.362 187 N HA 0.085 4.825 4.740 0.000 0.000 0.211 187 N C -0.489 175.098 175.510 0.128 0.000 1.170 187 N CA -0.155 52.979 53.050 0.140 0.000 0.828 187 N CB 0.292 38.837 38.487 0.097 0.000 1.034 187 N HN 0.190 nan 8.380 nan 0.000 0.475 188 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 0.495 176.882 176.300 0.145 0.000 1.091 188 D CA -0.197 53.888 54.000 0.140 0.000 0.840 188 D CB 1.118 41.999 40.800 0.134 0.000 1.060 188 D HN 0.076 nan 8.370 nan 0.000 0.502 189 S N 3.744 119.510 115.700 0.109 0.000 2.380 189 S HA -0.194 4.276 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 0.960 59.222 58.200 0.104 0.000 1.038 189 S CB -0.034 63.229 63.200 0.104 0.000 0.872 189 S HN 0.606 nan 8.310 nan 0.000 0.456 190 N N 0.312 119.078 118.700 0.110 0.000 2.216 190 N HA -0.031 4.709 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 54.140 53.050 0.092 0.000 0.861 190 N CB -0.447 38.090 38.487 0.084 0.000 0.986 190 N HN 0.568 nan 8.380 nan 0.000 0.428 191 Y N 2.427 122.703 120.300 -0.039 0.000 2.114 191 Y HA -0.253 4.297 4.550 0.000 0.000 0.284 191 Y C 2.701 178.531 175.900 -0.118 0.000 1.143 191 Y CA 2.470 60.519 58.100 -0.086 0.000 1.135 191 Y CB -0.650 37.755 38.460 -0.092 0.000 0.980 191 Y HN 0.134 nan 8.280 nan 0.000 0.499 192 T N -1.784 112.702 114.554 -0.113 0.000 2.803 192 T HA -0.226 4.124 4.350 0.000 0.000 0.269 192 T C 1.712 176.243 174.700 -0.281 0.000 1.052 192 T CA 1.834 63.746 62.100 -0.314 0.000 1.136 192 T CB -0.411 68.384 68.868 -0.122 0.000 0.864 192 T HN 0.356 nan 8.240 nan 0.000 0.467 193 K N 0.495 120.838 120.400 -0.096 0.000 2.103 193 K HA 0.189 4.509 4.320 0.000 0.000 0.204 193 K C 2.223 178.849 176.600 0.043 0.000 1.052 193 K CA 1.126 57.448 56.287 0.059 0.000 0.945 193 K CB -0.283 32.333 32.500 0.194 0.000 0.722 193 K HN 0.413 nan 8.250 nan 0.000 0.443 194 I N 0.720 121.261 120.570 -0.048 0.000 2.252 194 I HA -0.260 3.910 4.170 0.000 0.000 0.245 194 I C 2.363 178.382 176.117 -0.164 0.000 1.102 194 I CA 0.996 62.288 61.300 -0.014 0.000 1.385 194 I CB -0.469 37.517 38.000 -0.025 0.000 1.064 194 I HN 0.031 nan 8.210 nan 0.000 0.414 195 V N -0.044 119.649 119.914 -0.368 0.000 2.343 195 V HA -0.183 3.937 4.120 0.000 0.000 0.247 195 V C 2.539 178.473 176.094 -0.268 0.000 1.051 195 V CA 1.761 63.858 62.300 -0.338 0.000 1.036 195 V CB -1.103 30.413 31.823 -0.512 0.000 0.654 195 V HN 0.311 nan 8.190 nan 0.000 0.451 196 A N 0.552 123.114 122.820 -0.430 0.000 1.930 196 A HA 0.181 4.501 4.320 0.000 0.000 0.217 196 A C 2.478 179.665 177.584 -0.662 0.000 1.175 196 A CA 2.078 53.663 52.037 -0.754 0.000 0.627 196 A CB -1.043 17.118 19.000 -1.399 0.000 0.815 196 A HN 1.045 nan 8.150 nan 0.000 0.443 197 A N -0.675 122.027 122.820 -0.196 0.000 2.014 197 A HA 0.111 4.431 4.320 0.000 0.000 0.218 197 A C 2.155 179.693 177.584 -0.075 0.000 1.163 197 A CA 1.506 53.583 52.037 0.066 0.000 0.652 197 A CB -0.620 18.471 19.000 0.151 0.000 0.808 197 A HN 0.320 nan 8.150 nan 0.000 0.449 198 V N 0.132 119.991 119.914 -0.090 0.000 2.323 198 V HA -0.229 3.891 4.120 0.000 0.000 0.244 198 V C 2.281 178.518 176.094 0.239 0.000 1.041 198 V CA 2.409 64.745 62.300 0.061 0.000 1.025 198 V CB -0.678 31.202 31.823 0.095 0.000 0.656 198 V HN 0.672 nan 8.190 nan 0.000 0.451 199 D N -0.680 119.785 120.400 0.107 0.000 2.117 199 D HA -0.222 4.418 4.640 0.000 0.000 0.197 199 D C 2.183 178.603 176.300 0.200 0.000 0.987 199 D CA 1.574 55.695 54.000 0.202 0.000 0.829 199 D CB -0.098 40.822 40.800 0.201 0.000 0.961 199 D HN 0.320 nan 8.370 nan 0.000 0.460 200 M N -0.877 118.682 119.600 -0.068 0.000 2.117 200 M HA -0.116 4.364 4.480 0.000 0.000 0.262 200 M C 1.831 178.309 176.300 0.297 0.000 1.065 200 M CA 1.244 56.595 55.300 0.084 0.000 1.114 200 M CB -0.206 32.351 32.600 -0.072 0.000 1.361 200 M HN 0.162 nan 8.290 nan 0.000 0.408 201 F N 0.192 120.179 119.950 0.062 0.000 2.095 201 F HA -0.237 4.290 4.527 0.000 0.000 0.298 201 F C 1.313 177.104 175.800 -0.016 0.000 1.104 201 F CA 1.859 59.861 58.000 0.002 0.000 1.232 201 F CB -0.242 38.520 39.000 -0.396 0.000 0.987 201 F HN 0.086 nan 8.300 nan 0.000 0.475 202 F N -1.654 118.441 119.950 0.243 0.000 2.743 202 F HA 0.012 4.539 4.527 0.000 0.000 0.297 202 F C 2.175 178.025 175.800 0.085 0.000 1.131 202 F CA 0.642 58.723 58.000 0.136 0.000 1.426 202 F CB -0.544 38.588 39.000 0.220 0.000 1.116 202 F HN 0.070 nan 8.300 nan 0.000 0.583 203 H N 0.014 119.184 119.070 0.167 0.000 2.423 203 H HA -0.165 4.391 4.556 0.000 0.000 0.297 203 H C 2.153 177.397 175.328 -0.141 0.000 1.075 203 H CA 1.779 57.871 56.048 0.073 0.000 1.342 203 H CB 0.127 29.970 29.762 0.135 0.000 1.395 203 H HN 0.175 nan 8.280 nan 0.000 0.530 204 M N -0.426 118.986 119.600 -0.314 0.000 2.160 204 M HA 0.089 4.569 4.480 0.000 0.000 0.264 204 M C -0.151 175.642 176.300 -0.845 0.000 1.073 204 M CA 1.332 56.142 55.300 -0.816 0.000 1.142 204 M CB 0.027 31.792 32.600 -1.391 0.000 1.358 204 M HN 0.113 nan 8.290 nan 0.000 0.422 205 F N 1.155 120.876 119.950 -0.382 0.000 2.441 205 F HA 0.356 4.883 4.527 0.000 0.000 0.337 205 F C 1.097 176.908 175.800 0.017 0.000 1.182 205 F CA -0.379 57.471 58.000 -0.249 0.000 1.279 205 F CB -0.429 38.292 39.000 -0.464 0.000 1.614 205 F HN 0.083 nan 8.300 nan 0.000 0.574 206 K N 0.599 121.036 120.400 0.061 0.000 2.097 206 K HA -0.119 4.201 4.320 0.000 0.000 0.206 206 K C 1.562 178.243 176.600 0.134 0.000 1.049 206 K CA 1.182 57.524 56.287 0.091 0.000 0.933 206 K CB 0.051 32.539 32.500 -0.020 0.000 0.717 206 K HN 0.354 nan 8.250 nan 0.000 0.442 207 K N 0.185 120.660 120.400 0.126 0.000 2.525 207 K HA -0.019 4.301 4.320 0.000 0.000 0.192 207 K C 0.483 177.166 176.600 0.139 0.000 1.029 207 K CA 0.017 56.368 56.287 0.106 0.000 1.029 207 K CB -0.013 32.529 32.500 0.070 0.000 0.814 207 K HN 0.231 nan 8.250 nan 0.000 0.503 208 H N 0.917 120.076 119.070 0.148 0.000 2.690 208 H HA -0.017 4.539 4.556 0.000 0.000 0.365 208 H C 0.491 175.852 175.328 0.055 0.000 1.142 208 H CA 0.616 56.759 56.048 0.158 0.000 1.417 208 H CB 1.199 31.177 29.762 0.358 0.000 1.446 208 H HN 0.061 nan 8.280 nan 0.000 0.599 209 E N 1.925 121.914 120.200 -0.352 0.000 2.072 209 E HA -0.106 4.244 4.350 0.000 0.000 0.191 209 E C 2.007 178.507 176.600 -0.166 0.000 0.985 209 E CA 1.335 57.609 56.400 -0.210 0.000 0.801 209 E CB -0.103 29.448 29.700 -0.249 0.000 0.750 209 E HN 0.436 nan 8.360 nan 0.000 0.452 210 C N 0.958 120.267 119.300 0.015 0.000 2.539 210 C HA 0.254 4.714 4.460 0.000 0.000 0.271 210 C C 2.286 176.585 174.990 -1.151 0.000 1.412 210 C CA 0.063 58.779 59.018 -0.505 0.000 1.729 210 C CB -1.545 26.154 27.740 -0.067 0.000 1.739 210 C HN 0.453 nan 8.230 nan 0.000 0.570 211 A N 1.221 123.578 122.820 -0.771 0.000 2.259 211 A HA -0.088 4.232 4.320 0.000 0.000 0.212 211 A C 2.192 179.384 177.584 -0.652 0.000 1.178 211 A CA 1.625 53.175 52.037 -0.811 0.000 0.734 211 A CB -0.418 18.519 19.000 -0.104 0.000 0.774 211 A HN 0.708 nan 8.150 nan 0.000 0.481 212 S N -1.129 114.149 115.700 -0.703 0.000 2.481 212 S HA -0.038 4.433 4.470 0.000 0.000 0.231 212 S C 1.568 175.682 174.600 -0.810 0.000 0.996 212 S CA 0.604 58.327 58.200 -0.795 0.000 0.942 212 S CB -0.917 62.045 63.200 -0.398 0.000 0.768 212 S HN 0.558 nan 8.310 nan 0.000 0.520 213 F N 1.932 121.560 119.950 -0.537 0.000 2.333 213 F HA 0.007 4.534 4.527 0.000 0.000 0.300 213 F C 2.950 178.596 175.800 -0.257 0.000 1.083 213 F CA 0.264 58.081 58.000 -0.306 0.000 1.395 213 F CB -0.163 38.716 39.000 -0.202 0.000 1.056 213 F HN 0.133 nan 8.300 nan 0.000 0.529 214 R N 0.609 120.982 120.500 -0.212 0.000 2.096 214 R HA -0.187 4.153 4.340 0.000 0.000 0.240 214 R C 0.113 176.475 176.300 0.103 0.000 1.139 214 R CA 1.182 57.281 56.100 -0.002 0.000 0.952 214 R CB -1.177 29.167 30.300 0.074 0.000 0.854 214 R HN 0.339 nan 8.270 nan 0.000 0.436 215 Y N -0.111 120.282 120.300 0.156 0.000 2.624 215 Y HA 0.333 4.883 4.550 0.000 0.000 0.354 215 Y C 1.372 177.372 175.900 0.165 0.000 1.051 215 Y CA -0.159 58.028 58.100 0.145 0.000 1.377 215 Y CB 0.492 39.020 38.460 0.112 0.000 1.168 215 Y HN 0.274 nan 8.280 nan 0.000 0.525 216 G N 1.543 110.500 108.800 0.263 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 0.772 175.820 174.900 0.246 0.000 1.026 216 G CA 0.201 45.433 45.100 0.221 0.000 0.759 216 G HN 0.536 nan 8.290 nan 0.000 0.475 217 T N 0.398 115.100 114.554 0.246 0.000 3.054 217 T HA 0.397 4.747 4.350 0.000 0.000 0.255 217 T C 2.027 176.898 174.700 0.284 0.000 1.035 217 T CA 0.717 62.979 62.100 0.270 0.000 0.941 217 T CB -0.003 68.982 68.868 0.196 0.000 1.026 217 T HN 0.388 nan 8.240 nan 0.000 0.533 218 I N 1.514 122.246 120.570 0.270 0.000 2.439 218 I HA -0.075 4.095 4.170 0.000 0.000 0.251 218 I C 1.945 178.201 176.117 0.232 0.000 1.139 218 I CA 1.090 62.551 61.300 0.268 0.000 1.438 218 I CB 0.174 38.336 38.000 0.271 0.000 1.085 218 I HN 0.147 nan 8.210 nan 0.000 0.427 219 V N -1.936 118.097 119.914 0.198 0.000 3.383 219 V HA -0.114 4.006 4.120 0.000 0.000 0.272 219 V C 2.065 178.269 176.094 0.183 0.000 1.181 219 V CA 1.518 63.902 62.300 0.139 0.000 1.171 219 V CB -0.981 30.862 31.823 0.034 0.000 0.800 219 V HN 0.409 nan 8.190 nan 0.000 0.515 220 S N 0.278 116.143 115.700 0.275 0.000 2.456 220 S HA 0.103 4.573 4.470 0.000 0.000 0.224 220 S C 1.365 176.041 174.600 0.127 0.000 1.035 220 S CA -0.200 58.179 58.200 0.298 0.000 0.940 220 S CB -0.222 63.198 63.200 0.367 0.000 0.799 220 S HN 0.726 nan 8.310 nan 0.000 0.508 221 R N 0.376 120.919 120.500 0.072 0.000 2.446 221 R HA 0.065 4.405 4.340 0.000 0.000 0.325 221 R C -0.804 175.417 176.300 -0.131 0.000 0.997 221 R CA 0.444 56.322 56.100 -0.371 0.000 1.010 221 R CB -0.922 29.276 30.300 -0.168 0.000 0.946 221 R HN 0.414 nan 8.270 nan 0.000 0.422 222 F N 0.985 120.798 119.950 -0.229 0.000 2.965 222 F HA -0.273 4.254 4.527 0.000 0.000 0.287 222 F C 0.366 176.159 175.800 -0.012 0.000 0.790 222 F CA 0.609 58.548 58.000 -0.102 0.000 1.279 222 F CB -1.006 37.948 39.000 -0.077 0.000 1.409 222 F HN 0.587 nan 8.300 nan 0.000 0.446 223 K N 1.482 121.949 120.400 0.112 0.000 2.447 223 K HA 0.069 4.389 4.320 0.000 0.000 0.281 223 K C 0.586 177.265 176.600 0.132 0.000 1.031 223 K CA 0.894 57.257 56.287 0.127 0.000 1.019 223 K CB 0.259 32.839 32.500 0.134 0.000 0.918 223 K HN 0.275 nan 8.250 nan 0.000 0.476 224 D N 1.816 122.292 120.400 0.127 0.000 2.981 224 D HA -0.164 4.476 4.640 0.000 0.000 0.223 224 D C -0.519 175.882 176.300 0.169 0.000 1.151 224 D CA 0.814 54.885 54.000 0.119 0.000 0.827 224 D CB -1.869 38.989 40.800 0.097 0.000 1.101 224 D HN 0.478 nan 8.370 nan 0.000 0.426 225 C N -0.104 119.317 119.300 0.202 0.000 2.660 225 C HA 0.650 5.110 4.460 0.000 0.000 0.265 225 C C 2.193 177.292 174.990 0.183 0.000 1.573 225 C CA -0.123 59.045 59.018 0.251 0.000 1.751 225 C CB -0.452 27.492 27.740 0.341 0.000 3.033 225 C HN 0.548 nan 8.230 nan 0.000 0.511 226 A N 1.269 124.180 122.820 0.153 0.000 1.933 226 A HA 0.060 4.380 4.320 0.000 0.000 0.218 226 A C 2.370 180.113 177.584 0.265 0.000 1.175 226 A CA 2.036 54.170 52.037 0.162 0.000 0.628 226 A CB -0.567 18.493 19.000 0.099 0.000 0.814 226 A HN 0.654 nan 8.150 nan 0.000 0.444 227 A N -0.083 122.907 122.820 0.282 0.000 1.892 227 A HA -0.140 4.180 4.320 0.000 0.000 0.218 227 A C 2.177 180.012 177.584 0.419 0.000 1.188 227 A CA 1.637 53.944 52.037 0.451 0.000 0.631 227 A CB -0.681 18.504 19.000 0.309 0.000 0.822 227 A HN 0.490 nan 8.150 nan 0.000 0.447 228 L N -1.006 120.371 121.223 0.256 0.000 2.042 228 L HA -0.238 4.102 4.340 0.000 0.000 0.210 228 L C 3.088 180.067 176.870 0.181 0.000 1.076 228 L CA 1.154 56.113 54.840 0.198 0.000 0.749 228 L CB -0.531 41.548 42.059 0.032 0.000 0.893 228 L HN 0.483 nan 8.230 nan 0.000 0.432 229 A N -0.167 122.719 122.820 0.110 0.000 1.969 229 A HA -0.190 4.130 4.320 0.000 0.000 0.218 229 A C 2.370 180.059 177.584 0.175 0.000 1.169 229 A CA 2.027 54.099 52.037 0.058 0.000 0.635 229 A CB -0.760 18.253 19.000 0.022 0.000 0.810 229 A HN 0.538 nan 8.150 nan 0.000 0.445 230 T N -4.007 110.734 114.554 0.312 0.000 2.985 230 T HA -0.042 4.308 4.350 0.000 0.000 0.266 230 T C 1.622 176.570 174.700 0.413 0.000 1.076 230 T CA 1.137 63.430 62.100 0.323 0.000 1.135 230 T CB -0.376 68.667 68.868 0.291 0.000 0.890 230 T HN 0.265 nan 8.240 nan 0.000 0.480 231 F N 2.784 122.978 119.950 0.407 0.000 2.206 231 F HA 0.308 4.835 4.527 0.000 0.000 0.298 231 F C 2.290 178.221 175.800 0.218 0.000 1.090 231 F CA 0.503 58.768 58.000 0.442 0.000 1.323 231 F CB -0.870 38.395 39.000 0.442 0.000 1.028 231 F HN 0.242 nan 8.300 nan 0.000 0.492 232 G N -1.414 107.410 108.800 0.039 0.000 2.394 232 G HA2 -0.309 3.651 3.960 0.000 0.000 0.215 232 G HA3 -0.309 3.651 3.960 0.000 0.000 0.215 232 G C 1.507 176.382 174.900 -0.041 0.000 1.165 232 G CA 0.949 45.979 45.100 -0.116 0.000 0.784 232 G HN 0.488 nan 8.290 nan 0.000 0.535 233 H N 0.047 119.081 119.070 -0.060 0.000 2.387 233 H HA 0.017 4.573 4.556 0.000 0.000 0.299 233 H C 2.269 177.530 175.328 -0.111 0.000 1.090 233 H CA 1.244 57.247 56.048 -0.076 0.000 1.332 233 H CB -0.183 29.547 29.762 -0.054 0.000 1.386 233 H HN 0.234 nan 8.280 nan 0.000 0.516 234 L N -0.376 120.762 121.223 -0.141 0.000 2.056 234 L HA -0.118 4.222 4.340 0.000 0.000 0.207 234 L C 2.367 179.098 176.870 -0.232 0.000 1.078 234 L CA 1.502 56.198 54.840 -0.240 0.000 0.749 234 L CB -1.017 40.992 42.059 -0.083 0.000 0.901 234 L HN 0.419 nan 8.230 nan 0.000 0.433 235 C N -0.291 118.892 119.300 -0.195 0.000 2.429 235 C HA -0.114 4.346 4.460 0.000 0.000 0.277 235 C C 2.698 177.585 174.990 -0.171 0.000 1.262 235 C CA 0.438 59.347 59.018 -0.183 0.000 1.733 235 C CB -0.911 26.683 27.740 -0.244 0.000 2.010 235 C HN 0.447 nan 8.230 nan 0.000 0.483 236 K N 0.489 120.785 120.400 -0.174 0.000 2.057 236 K HA 0.029 4.349 4.320 0.000 0.000 0.206 236 K C 1.900 178.382 176.600 -0.197 0.000 1.050 236 K CA 0.995 57.194 56.287 -0.147 0.000 0.935 236 K CB -0.522 31.926 32.500 -0.087 0.000 0.715 236 K HN 0.422 nan 8.250 nan 0.000 0.439 237 I N 1.661 122.046 120.570 -0.308 0.000 2.584 237 I HA -0.155 4.015 4.170 0.000 0.000 0.255 237 I C 1.932 177.860 176.117 -0.316 0.000 1.145 237 I CA 1.351 62.443 61.300 -0.347 0.000 1.462 237 I CB -0.534 37.148 38.000 -0.530 0.000 1.102 237 I HN 0.222 nan 8.210 nan 0.000 0.433 238 T N -2.528 111.830 114.554 -0.326 0.000 3.014 238 T HA 0.119 4.469 4.350 0.000 0.000 0.263 238 T C 1.670 176.242 174.700 -0.213 0.000 1.078 238 T CA 0.826 62.727 62.100 -0.331 0.000 1.135 238 T CB 0.024 68.661 68.868 -0.384 0.000 0.895 238 T HN 0.421 nan 8.240 nan 0.000 0.480 239 G N 1.541 110.242 108.800 -0.165 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 0.137 174.995 174.900 -0.071 0.000 0.975 239 G CA 0.537 45.571 45.100 -0.109 0.000 0.642 239 G HN 0.590 nan 8.290 nan 0.000 0.536 240 M N 1.155 120.719 119.600 -0.059 0.000 2.197 240 M HA 0.491 4.971 4.480 0.000 0.000 0.305 240 M C 1.372 177.678 176.300 0.011 0.000 1.162 240 M CA 0.158 55.462 55.300 0.006 0.000 1.099 240 M CB 0.948 33.591 32.600 0.072 0.000 1.430 240 M HN 0.458 nan 8.290 nan 0.000 0.481 241 S N -0.733 114.995 115.700 0.048 0.000 2.632 241 S HA 0.168 4.638 4.470 0.000 0.000 0.267 241 S C 1.156 175.801 174.600 0.074 0.000 1.276 241 S CA -0.172 58.053 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 0.842 nan 8.310 nan 0.000 0.547 242 T N -0.853 113.732 114.554 0.053 0.000 2.803 242 T HA -0.161 4.189 4.350 0.000 0.000 0.269 242 T C 1.399 176.259 174.700 0.268 0.000 1.052 242 T CA 1.366 63.544 62.100 0.130 0.000 1.136 242 T CB -0.681 68.259 68.868 0.120 0.000 0.864 242 T HN 0.766 nan 8.240 nan 0.000 0.467 243 E N 1.727 122.037 120.200 0.183 0.000 2.046 243 E HA -0.104 4.246 4.350 0.000 0.000 0.190 243 E C 1.837 178.550 176.600 0.187 0.000 0.982 243 E CA 1.183 57.685 56.400 0.170 0.000 0.800 243 E CB -0.645 29.124 29.700 0.115 0.000 0.756 243 E HN 0.433 nan 8.360 nan 0.000 0.449 244 D N 1.456 121.970 120.400 0.190 0.000 2.092 244 D HA -0.125 4.515 4.640 0.000 0.000 0.193 244 D C 2.213 178.723 176.300 0.350 0.000 0.994 244 D CA 1.144 55.289 54.000 0.242 0.000 0.828 244 D CB -0.305 40.633 40.800 0.230 0.000 0.963 244 D HN -0.016 nan 8.370 nan 0.000 0.450 245 V N 0.653 120.786 119.914 0.364 0.000 2.332 245 V HA -0.278 3.842 4.120 0.000 0.000 0.248 245 V C 2.421 178.807 176.094 0.487 0.000 1.055 245 V CA 2.095 64.684 62.300 0.481 0.000 1.038 245 V CB -0.832 31.293 31.823 0.504 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 0.406 0.000 2.699 246 T HA -0.214 4.136 4.350 0.000 0.000 0.268 246 T C 1.916 176.702 174.700 0.144 0.000 1.036 246 T CA 2.169 64.426 62.100 0.262 0.000 1.147 246 T CB -0.507 68.479 68.868 0.197 0.000 0.862 246 T HN 0.801 nan 8.240 nan 0.000 0.446 247 T N -1.985 112.644 114.554 0.125 0.000 3.035 247 T HA -0.066 4.284 4.350 0.000 0.000 0.268 247 T C 1.431 176.055 174.700 -0.127 0.000 1.109 247 T CA 0.348 62.440 62.100 -0.013 0.000 1.119 247 T CB -0.558 68.284 68.868 -0.045 0.000 0.900 247 T HN 0.525 nan 8.240 nan 0.000 0.503 248 W N 0.886 122.130 121.300 -0.094 0.000 3.256 248 W HA 0.476 5.136 4.660 0.000 0.000 0.269 248 W C -0.046 176.394 176.519 -0.133 0.000 1.310 248 W CA -1.163 56.034 57.345 -0.247 0.000 1.673 248 W CB -0.219 28.745 29.460 -0.825 0.000 1.115 248 W HN 0.128 nan 8.180 nan 0.000 0.686 249 I N 1.368 121.927 120.570 -0.018 0.000 2.662 249 I HA -0.140 4.030 4.170 0.000 0.000 0.285 249 I C 0.807 176.784 176.117 -0.232 0.000 1.161 249 I CA 1.167 62.259 61.300 -0.347 0.000 1.415 249 I CB 0.431 38.236 38.000 -0.326 0.000 1.385 249 I HN -0.072 nan 8.210 nan 0.000 0.552 250 L N 5.989 127.064 121.223 -0.247 0.000 3.016 250 L HA 0.333 4.673 4.340 0.000 0.000 0.267 250 L C -0.250 176.557 176.870 -0.105 0.000 1.182 250 L CA -0.102 54.668 54.840 -0.117 0.000 0.997 250 L CB -0.225 41.827 42.059 -0.012 0.000 1.354 250 L HN 0.563 nan 8.230 nan 0.000 0.569 251 N N -0.356 118.236 118.700 -0.180 0.000 2.284 251 N HA 0.302 5.042 4.740 0.000 0.000 0.300 251 N C 0.560 176.005 175.510 -0.109 0.000 1.047 251 N CA -0.723 52.260 53.050 -0.112 0.000 0.821 251 N CB 1.832 40.264 38.487 -0.093 0.000 1.337 251 N HN -0.070 nan 8.380 nan 0.000 0.482 252 R N 1.312 121.774 120.500 -0.064 0.000 2.103 252 R HA -0.176 4.164 4.340 0.000 0.000 0.242 252 R C 0.779 177.047 176.300 -0.053 0.000 1.142 252 R CA 1.607 57.675 56.100 -0.053 0.000 0.960 252 R CB 0.094 30.375 30.300 -0.033 0.000 0.858 252 R HN 0.691 nan 8.270 nan 0.000 0.439 253 E N -0.230 119.941 120.200 -0.048 0.000 2.478 253 E HA -0.032 4.318 4.350 0.000 0.000 0.194 253 E C 1.825 178.411 176.600 -0.024 0.000 1.045 253 E CA 0.381 56.762 56.400 -0.033 0.000 0.868 253 E CB 0.086 29.770 29.700 -0.026 0.000 0.885 253 E HN 0.238 nan 8.360 nan 0.000 0.505 254 V N 1.534 121.413 119.914 -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 1.372 63.642 62.300 -0.051 0.000 1.045 254 V CB -0.619 31.058 31.823 -0.242 0.000 0.681 254 V HN 0.330 nan 8.190 nan 0.000 0.459 255 A N 0.387 123.142 122.820 -0.108 0.000 1.883 255 A HA -0.281 4.039 4.320 0.000 0.000 0.217 255 A C 1.983 179.525 177.584 -0.070 0.000 1.186 255 A CA 2.215 54.196 52.037 -0.094 0.000 0.624 255 A CB -0.723 18.226 19.000 -0.085 0.000 0.822 255 A HN 0.516 nan 8.150 nan 0.000 0.444 256 D N -0.316 120.052 120.400 -0.052 0.000 2.116 256 D HA -0.167 4.473 4.640 0.000 0.000 0.193 256 D C 1.931 178.203 176.300 -0.046 0.000 0.998 256 D CA 1.717 55.693 54.000 -0.039 0.000 0.836 256 D CB -0.479 40.304 40.800 -0.028 0.000 0.951 256 D HN 0.676 nan 8.370 nan 0.000 0.449 257 E N -0.297 119.876 120.200 -0.045 0.000 2.077 257 E HA -0.187 4.163 4.350 0.000 0.000 0.193 257 E C 1.954 178.461 176.600 -0.155 0.000 0.989 257 E CA 0.835 57.196 56.400 -0.065 0.000 0.800 257 E CB -0.106 29.595 29.700 0.001 0.000 0.746 257 E HN 0.105 nan 8.360 nan 0.000 0.452 258 M N 0.618 120.101 119.600 -0.196 0.000 2.080 258 M HA -0.150 4.330 4.480 0.000 0.000 0.260 258 M C 2.071 178.265 176.300 -0.177 0.000 1.068 258 M CA 1.440 56.560 55.300 -0.299 0.000 1.109 258 M CB -0.295 32.155 32.600 -0.249 0.000 1.342 258 M HN -0.037 nan 8.290 nan 0.000 0.405 259 V N 0.377 120.232 119.914 -0.099 0.000 2.332 259 V HA -0.320 3.800 4.120 0.000 0.000 0.248 259 V C 2.502 178.593 176.094 -0.006 0.000 1.055 259 V CA 2.352 64.625 62.300 -0.044 0.000 1.038 259 V CB -1.029 30.776 31.823 -0.030 0.000 0.651 259 V HN 0.696 nan 8.190 nan 0.000 0.450 260 Q N -0.657 119.138 119.800 -0.008 0.000 2.077 260 Q HA -0.258 4.082 4.340 0.000 0.000 0.206 260 Q C 2.234 178.287 176.000 0.088 0.000 0.989 260 Q CA 2.197 58.028 55.803 0.046 0.000 0.853 260 Q CB -0.146 28.582 28.738 -0.017 0.000 0.907 260 Q HN 0.579 nan 8.270 nan 0.000 0.418 261 M N -0.721 118.886 119.600 0.011 0.000 2.319 261 M HA -0.062 4.418 4.480 0.000 0.000 0.265 261 M C 0.974 177.418 176.300 0.239 0.000 1.068 261 M CA 0.712 56.086 55.300 0.122 0.000 1.118 261 M CB 0.267 32.857 32.600 -0.016 0.000 1.395 261 M HN 0.238 nan 8.290 nan 0.000 0.435 262 M N 0.585 120.249 119.600 0.106 0.000 2.626 262 M HA 0.226 4.706 4.480 0.000 0.000 0.262 262 M C -0.362 176.004 176.300 0.111 0.000 1.256 262 M CA -0.354 55.009 55.300 0.106 0.000 0.981 262 M CB -0.994 31.624 32.600 0.031 0.000 1.492 262 M HN 0.107 nan 8.290 nan 0.000 0.474 263 L N 2.546 123.856 121.223 0.146 0.000 2.540 263 L HA 0.041 4.381 4.340 0.000 0.000 0.276 263 L C -1.201 175.706 176.870 0.061 0.000 1.212 263 L CA -0.241 54.626 54.840 0.045 0.000 0.893 263 L CB 0.363 42.349 42.059 -0.121 0.000 1.138 263 L HN 0.079 nan 8.230 nan 0.000 0.491 264 P HA -0.090 nan 4.420 nan 0.000 0.216 264 P C 0.605 177.943 177.300 0.064 0.000 1.153 264 P CA 1.328 64.454 63.100 0.044 0.000 0.858 264 P CB 0.160 31.873 31.700 0.023 0.000 0.789 265 G N -0.736 108.105 108.800 0.068 0.000 4.084 265 G HA2 0.055 4.015 3.960 0.000 0.000 0.293 265 G HA3 0.055 4.015 3.960 0.000 0.000 0.293 265 G C 0.649 175.675 174.900 0.211 0.000 1.303 265 G CA -0.167 44.998 45.100 0.108 0.000 1.289 265 G HN 0.066 nan 8.290 nan 0.000 0.609 266 Q N 0.187 120.121 119.800 0.223 0.000 2.246 266 Q HA 0.117 4.457 4.340 0.000 0.000 0.222 266 Q C 0.579 176.736 176.000 0.262 0.000 0.851 266 Q CA -0.089 55.945 55.803 0.386 0.000 0.945 266 Q CB 0.517 29.521 28.738 0.444 0.000 1.122 266 Q HN 0.762 nan 8.270 nan 0.000 0.508 267 E N 0.503 120.730 120.200 0.046 0.000 2.586 267 E HA -0.226 4.124 4.350 0.000 0.000 0.259 267 E C 0.833 177.459 176.600 0.043 0.000 1.107 267 E CA 0.614 56.974 56.400 -0.068 0.000 0.754 267 E CB -2.019 27.446 29.700 -0.393 0.000 1.335 267 E HN 0.544 nan 8.360 nan 0.000 0.411 268 I N -1.785 118.842 120.570 0.096 0.000 2.761 268 I HA -0.121 4.050 4.170 0.000 0.000 0.261 268 I C 1.603 177.788 176.117 0.115 0.000 1.198 268 I CA 1.426 62.791 61.300 0.108 0.000 1.482 268 I CB -0.117 37.916 38.000 0.055 0.000 1.100 268 I HN -0.024 nan 8.210 nan 0.000 0.445 269 D N 0.830 121.279 120.400 0.081 0.000 2.340 269 D HA 0.060 4.700 4.640 0.000 0.000 0.217 269 D C 0.566 176.900 176.300 0.056 0.000 1.081 269 D CA -0.123 53.918 54.000 0.069 0.000 0.842 269 D CB -0.123 40.712 40.800 0.059 0.000 0.934 269 D HN 0.333 nan 8.370 nan 0.000 0.511 270 K N 0.110 120.539 120.400 0.048 0.000 2.295 270 K HA 0.420 4.740 4.320 0.000 0.000 0.270 270 K C 1.105 177.738 176.600 0.054 0.000 1.011 270 K CA -0.006 56.297 56.287 0.026 0.000 0.953 270 K CB 1.294 33.786 32.500 -0.014 0.000 0.956 270 K HN -0.024 nan 8.250 nan 0.000 0.477 271 A N 3.441 126.280 122.820 0.033 0.000 1.855 271 A HA -0.102 4.218 4.320 0.000 0.000 0.215 271 A C -0.087 177.564 177.584 0.111 0.000 1.191 271 A CA 1.563 53.633 52.037 0.056 0.000 0.613 271 A CB -0.112 18.873 19.000 -0.025 0.000 0.829 271 A HN 0.834 nan 8.150 nan 0.000 0.442 272 D N -1.038 119.382 120.400 0.033 0.000 2.443 272 D HA 0.465 5.105 4.640 0.000 0.000 0.281 272 D C -0.726 175.694 176.300 0.199 0.000 1.210 272 D CA 0.065 54.108 54.000 0.071 0.000 0.875 272 D CB 1.200 41.824 40.800 -0.294 0.000 1.125 272 D HN 0.175 nan 8.370 nan 0.000 0.503 273 S N 0.107 115.900 115.700 0.155 0.000 2.689 273 S HA 0.348 4.818 4.470 0.000 0.000 0.306 273 S C 0.356 175.100 174.600 0.241 0.000 1.104 273 S CA -0.551 57.734 58.200 0.143 0.000 0.973 273 S CB 0.755 63.996 63.200 0.069 0.000 1.121 273 S HN 0.401 nan 8.310 nan 0.000 0.523 274 Y N 1.276 121.822 120.300 0.410 0.000 2.509 274 Y HA -0.050 4.500 4.550 0.000 0.000 0.293 274 Y C 2.404 178.607 175.900 0.505 0.000 1.133 274 Y CA 0.648 59.071 58.100 0.538 0.000 1.283 274 Y CB 0.045 38.836 38.460 0.551 0.000 1.001 274 Y HN 0.576 nan 8.280 nan 0.000 0.555 275 M N 1.428 121.384 119.600 0.594 0.000 2.106 275 M HA -0.145 4.335 4.480 0.000 0.000 0.259 275 M C -1.199 175.108 176.300 0.011 0.000 1.068 275 M CA 1.983 57.523 55.300 0.399 0.000 1.100 275 M CB -1.548 31.270 32.600 0.363 0.000 1.351 275 M HN 0.033 nan 8.290 nan 0.000 0.404 276 P HA -0.082 nan 4.420 nan 0.000 0.230 276 P C -0.074 176.717 177.300 -0.848 0.000 1.158 276 P CA 1.166 63.611 63.100 -1.090 0.000 0.769 276 P CB -0.349 30.204 31.700 -1.912 0.000 0.807 277 Y N -0.854 119.406 120.300 -0.067 0.000 2.708 277 Y HA 0.234 4.784 4.550 0.000 0.000 0.287 277 Y C 1.794 177.726 175.900 0.052 0.000 1.145 277 Y CA -0.613 57.451 58.100 -0.059 0.000 1.249 277 Y CB -1.035 37.320 38.460 -0.175 0.000 1.152 277 Y HN -0.126 nan 8.280 nan 0.000 0.532 278 L N -2.313 118.990 121.223 0.132 0.000 2.131 278 L HA -0.150 4.191 4.340 0.000 0.000 0.210 278 L C 1.551 178.451 176.870 0.049 0.000 1.092 278 L CA 1.515 56.418 54.840 0.105 0.000 0.759 278 L CB -0.309 41.819 42.059 0.114 0.000 0.903 278 L HN 0.086 nan 8.230 nan 0.000 0.435 279 I N 0.691 121.299 120.570 0.062 0.000 2.206 279 I HA -0.143 4.027 4.170 0.000 0.000 0.239 279 I C 2.102 178.251 176.117 0.052 0.000 1.078 279 I CA 1.261 62.593 61.300 0.053 0.000 1.367 279 I CB -1.255 36.789 38.000 0.074 0.000 1.078 279 I HN 0.298 nan 8.210 nan 0.000 0.413 280 D N 0.388 120.813 120.400 0.041 0.000 2.264 280 D HA -0.119 4.521 4.640 0.000 0.000 0.208 280 D C 1.694 177.975 176.300 -0.031 0.000 0.966 280 D CA 0.877 54.864 54.000 -0.022 0.000 0.864 280 D CB -0.070 40.678 40.800 -0.086 0.000 0.933 280 D HN 0.167 nan 8.370 nan 0.000 0.499 281 F N 0.246 120.209 119.950 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 -0.181 57.792 58.000 -0.045 0.000 1.378 281 F CB -0.348 38.636 39.000 -0.028 0.000 1.095 281 F HN -0.075 nan 8.300 nan 0.000 0.565 282 G N 0.838 109.670 108.800 0.054 0.000 2.283 282 G HA2 -0.313 3.647 3.960 0.000 0.000 0.280 282 G HA3 -0.313 3.647 3.960 0.000 0.000 0.280 282 G C 1.108 175.872 174.900 -0.228 0.000 1.029 282 G CA 0.621 45.700 45.100 -0.035 0.000 0.840 282 G HN 0.476 nan 8.290 nan 0.000 0.505 283 L N -0.779 120.218 121.223 -0.376 0.000 2.341 283 L HA 0.308 4.648 4.340 0.000 0.000 0.214 283 L C 1.408 178.056 176.870 -0.371 0.000 1.115 283 L CA 1.118 55.463 54.840 -0.825 0.000 0.820 283 L CB 0.203 41.776 42.059 -0.809 0.000 0.944 283 L HN 0.384 nan 8.230 nan 0.000 0.452 284 S N -1.681 113.924 115.700 -0.159 0.000 2.546 284 S HA 0.355 4.826 4.470 0.000 0.000 0.272 284 S C 0.365 174.944 174.600 -0.034 0.000 1.140 284 S CA -0.561 57.597 58.200 -0.071 0.000 0.920 284 S CB 1.930 65.099 63.200 -0.052 0.000 1.083 284 S HN 0.002 nan 8.310 nan 0.000 0.476 285 S N 2.628 118.313 115.700 -0.024 0.000 2.535 285 S HA 0.320 4.790 4.470 0.000 0.000 0.214 285 S C -0.009 174.579 174.600 -0.020 0.000 0.980 285 S CA 0.008 58.202 58.200 -0.011 0.000 0.907 285 S CB 0.000 63.198 63.200 -0.003 0.000 0.790 285 S HN 0.572 nan 8.310 nan 0.000 0.510 286 K N 1.632 122.004 120.400 -0.047 0.000 2.729 286 K HA 0.218 4.538 4.320 0.000 0.000 0.269 286 K C -0.865 175.662 176.600 -0.121 0.000 1.065 286 K CA 0.059 56.306 56.287 -0.067 0.000 1.000 286 K CB 1.348 33.805 32.500 -0.073 0.000 1.283 286 K HN 0.001 nan 8.250 nan 0.000 0.491 287 S N 3.754 119.403 115.700 -0.085 0.000 2.537 287 S HA 0.185 4.655 4.470 0.000 0.000 0.286 287 S C -1.628 172.803 174.600 -0.281 0.000 1.299 287 S CA -0.909 57.227 58.200 -0.108 0.000 1.067 287 S CB 0.585 63.813 63.200 0.046 0.000 0.864 287 S HN 0.406 nan 8.310 nan 0.000 0.494 288 P HA 0.060 nan 4.420 nan 0.000 0.234 288 P C -0.440 176.422 177.300 -0.730 0.000 1.167 288 P CA 0.851 63.417 63.100 -0.891 0.000 0.763 288 P CB -0.034 30.733 31.700 -1.554 0.000 0.835 289 Y N -1.838 118.438 120.300 -0.041 0.000 2.500 289 Y HA 0.211 4.761 4.550 0.000 0.000 0.246 289 Y C 1.378 177.296 175.900 0.031 0.000 1.146 289 Y CA -0.626 57.483 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 -0.128 nan 8.280 nan 0.000 0.526 290 S N -0.946 114.806 115.700 0.087 0.000 2.624 290 S HA 0.136 4.606 4.470 0.000 0.000 0.263 290 S C 1.329 175.938 174.600 0.015 0.000 1.287 290 S CA -0.052 58.181 58.200 0.054 0.000 0.990 290 S CB 1.470 64.680 63.200 0.017 0.000 0.950 290 S HN 0.186 nan 8.310 nan 0.000 0.561 291 S N 0.470 116.123 115.700 -0.078 0.000 2.383 291 S HA -0.080 4.390 4.470 0.000 0.000 0.227 291 S C 1.961 176.524 174.600 -0.062 0.000 1.026 291 S CA 1.018 59.092 58.200 -0.210 0.000 0.981 291 S CB -0.701 62.144 63.200 -0.591 0.000 0.818 291 S HN 0.573 nan 8.310 nan 0.000 0.472 292 V N 1.875 121.765 119.914 -0.040 0.000 2.332 292 V HA -0.138 3.982 4.120 0.000 0.000 0.248 292 V C 2.104 178.196 176.094 -0.004 0.000 1.055 292 V CA 1.493 63.787 62.300 -0.010 0.000 1.038 292 V CB -0.408 31.410 31.823 -0.008 0.000 0.651 292 V HN 0.323 nan 8.190 nan 0.000 0.450 293 K N 0.168 120.559 120.400 -0.015 0.000 2.374 293 K HA 0.173 4.493 4.320 0.000 0.000 0.196 293 K C 0.351 176.949 176.600 -0.004 0.000 1.023 293 K CA 0.144 56.414 56.287 -0.029 0.000 1.103 293 K CB 0.072 32.525 32.500 -0.079 0.000 0.848 293 K HN 0.480 nan 8.250 nan 0.000 0.528 294 N N 0.988 119.718 118.700 0.050 0.000 2.642 294 N HA 0.132 4.872 4.740 0.000 0.000 0.308 294 N C -2.384 173.267 175.510 0.236 0.000 1.914 294 N CA -1.033 52.098 53.050 0.134 0.000 0.893 294 N CB 1.509 40.092 38.487 0.159 0.000 1.322 294 N HN -0.078 nan 8.380 nan 0.000 0.490 295 P HA -0.011 nan 4.420 nan 0.000 0.217 295 P C 1.408 178.857 177.300 0.249 0.000 1.151 295 P CA 0.869 64.079 63.100 0.184 0.000 0.828 295 P CB 0.478 32.226 31.700 0.080 0.000 0.788 296 A N -0.706 122.232 122.820 0.197 0.000 1.873 296 A HA -0.180 4.140 4.320 0.000 0.000 0.215 296 A C 2.150 179.950 177.584 0.360 0.000 1.186 296 A CA 1.368 53.531 52.037 0.210 0.000 0.616 296 A CB -1.870 17.194 19.000 0.107 0.000 0.823 296 A HN 0.158 nan 8.150 nan 0.000 0.442 297 F N 0.022 120.112 119.950 0.233 0.000 2.134 297 F HA -0.192 4.335 4.527 0.000 0.000 0.299 297 F C 2.201 178.266 175.800 0.442 0.000 1.097 297 F CA 2.363 60.559 58.000 0.327 0.000 1.264 297 F CB -0.468 38.660 39.000 0.213 0.000 1.001 297 F HN 0.454 nan 8.300 nan 0.000 0.479 298 H N -0.648 118.643 119.070 0.369 0.000 2.290 298 H HA -0.237 4.319 4.556 0.000 0.000 0.298 298 H C 2.098 177.514 175.328 0.146 0.000 1.087 298 H CA 2.556 58.745 56.048 0.235 0.000 1.291 298 H CB -0.893 29.031 29.762 0.270 0.000 1.369 298 H HN 0.382 nan 8.280 nan 0.000 0.492 299 F N -0.516 119.518 119.950 0.140 0.000 2.069 299 F HA -0.249 4.278 4.527 0.000 0.000 0.298 299 F C 2.316 178.134 175.800 0.029 0.000 1.113 299 F CA 2.021 60.054 58.000 0.056 0.000 1.214 299 F CB -0.717 38.349 39.000 0.111 0.000 0.978 299 F HN 0.380 nan 8.300 nan 0.000 0.474 300 W N 1.339 122.660 121.300 0.035 0.000 2.333 300 W HA -0.090 4.570 4.660 0.000 0.000 0.316 300 W C 2.371 178.749 176.519 -0.234 0.000 1.215 300 W CA 2.465 59.770 57.345 -0.066 0.000 1.278 300 W CB -1.101 28.383 29.460 0.039 0.000 1.154 300 W HN 0.079 nan 8.180 nan 0.000 0.486 301 G N -0.441 108.099 108.800 -0.433 0.000 2.418 301 G HA2 -0.318 3.642 3.960 0.000 0.000 0.217 301 G HA3 -0.318 3.642 3.960 0.000 0.000 0.217 301 G C 1.362 175.916 174.900 -0.577 0.000 1.158 301 G CA 1.210 45.858 45.100 -0.755 0.000 0.771 301 G HN 0.365 nan 8.290 nan 0.000 0.545 302 Q N -0.716 118.799 119.800 -0.475 0.000 2.245 302 Q HA 0.167 4.507 4.340 0.000 0.000 0.201 302 Q C 2.276 178.036 176.000 -0.399 0.000 0.955 302 Q CA 0.424 55.991 55.803 -0.393 0.000 0.870 302 Q CB -0.159 28.328 28.738 -0.418 0.000 0.945 302 Q HN 0.446 nan 8.270 nan 0.000 0.461 303 L N -0.634 120.277 121.223 -0.521 0.000 2.023 303 L HA -0.108 4.232 4.340 0.000 0.000 0.205 303 L C 1.871 178.512 176.870 -0.381 0.000 1.073 303 L CA 2.096 56.658 54.840 -0.464 0.000 0.745 303 L CB -1.011 40.685 42.059 -0.606 0.000 0.900 303 L HN 0.161 nan 8.230 nan 0.000 0.435 304 T N 0.418 114.672 114.554 -0.500 0.000 2.607 304 T HA -0.286 4.064 4.350 0.000 0.000 0.267 304 T C 1.947 176.369 174.700 -0.464 0.000 1.049 304 T CA 1.803 63.589 62.100 -0.523 0.000 1.162 304 T CB -1.007 67.406 68.868 -0.759 0.000 0.863 304 T HN 0.544 nan 8.240 nan 0.000 0.424 305 A N 1.354 123.894 122.820 -0.466 0.000 1.915 305 A HA -0.169 4.151 4.320 0.000 0.000 0.220 305 A C 2.306 179.727 177.584 -0.270 0.000 1.198 305 A CA 2.096 53.906 52.037 -0.380 0.000 0.647 305 A CB -1.037 17.786 19.000 -0.295 0.000 0.825 305 A HN 0.437 nan 8.150 nan 0.000 0.456 306 L N -0.911 120.176 121.223 -0.226 0.000 2.027 306 L HA -0.101 4.239 4.340 0.000 0.000 0.206 306 L C 2.118 178.889 176.870 -0.164 0.000 1.074 306 L CA 1.596 56.341 54.840 -0.159 0.000 0.745 306 L CB -0.459 41.523 42.059 -0.128 0.000 0.898 306 L HN 0.266 nan 8.230 nan 0.000 0.433 307 L N -0.526 120.586 121.223 -0.185 0.000 2.129 307 L HA -0.200 4.140 4.340 0.000 0.000 0.212 307 L C 2.184 178.966 176.870 -0.146 0.000 1.087 307 L CA 1.295 56.038 54.840 -0.163 0.000 0.757 307 L CB -1.527 40.443 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 0.037 4.377 4.340 0.000 0.000 0.233 308 L C 1.075 177.840 176.870 -0.175 0.000 1.144 308 L CA 0.567 55.287 54.840 -0.200 0.000 0.892 308 L CB -1.050 40.823 42.059 -0.311 0.000 1.039 308 L HN 0.341 nan 8.230 nan 0.000 0.442 309 R N -1.396 119.011 120.500 -0.156 0.000 3.701 309 R HA -0.133 4.207 4.340 0.000 0.000 0.350 309 R C 0.492 176.733 176.300 -0.098 0.000 1.134 309 R CA 0.697 56.724 56.100 -0.123 0.000 0.884 309 R CB -1.907 28.324 30.300 -0.115 0.000 1.505 309 R HN 0.284 nan 8.270 nan 0.000 0.500 310 S N -0.542 115.099 115.700 -0.098 0.000 2.562 310 S HA 0.150 4.620 4.470 0.000 0.000 0.281 310 S C 1.582 176.174 174.600 -0.013 0.000 1.333 310 S CA 0.497 58.687 58.200 -0.018 0.000 1.052 310 S CB 1.000 64.233 63.200 0.054 0.000 0.884 310 S HN 0.326 nan 8.310 nan 0.000 0.506 311 T N 3.338 117.895 114.554 0.005 0.000 3.040 311 T HA 0.158 4.508 4.350 0.000 0.000 0.252 311 T C 1.783 176.469 174.700 -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 68.733 68.868 -0.021 0.000 0.921 311 T HN 0.618 nan 8.240 nan 0.000 0.480 312 R N 1.747 122.229 120.500 -0.030 0.000 2.097 312 R HA -0.003 4.337 4.340 0.000 0.000 0.236 312 R C 2.944 179.215 176.300 -0.048 0.000 1.135 312 R CA 1.674 57.726 56.100 -0.079 0.000 0.934 312 R CB -0.855 29.304 30.300 -0.234 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 -0.239 4.081 4.320 0.000 0.000 0.220 313 A C 2.095 179.655 177.584 -0.040 0.000 1.171 313 A CA 1.596 53.605 52.037 -0.047 0.000 0.640 313 A CB -0.634 18.325 19.000 -0.069 0.000 0.811 313 A HN 0.324 nan 8.150 nan 0.000 0.451 314 R N -0.441 120.041 120.500 -0.030 0.000 2.190 314 R HA -0.233 4.107 4.340 0.000 0.000 0.255 314 R C 0.575 176.874 176.300 -0.002 0.000 1.143 314 R CA 2.124 58.214 56.100 -0.017 0.000 0.965 314 R CB -0.213 30.076 30.300 -0.018 0.000 0.889 314 R HN 0.524 nan 8.270 nan 0.000 0.448 315 N N -0.626 118.073 118.700 -0.002 0.000 2.234 315 N HA 0.154 4.894 4.740 0.000 0.000 0.227 315 N C -0.919 174.611 175.510 0.033 0.000 1.151 315 N CA 0.365 53.423 53.050 0.014 0.000 0.865 315 N CB 1.211 39.703 38.487 0.007 0.000 1.066 315 N HN 0.227 nan 8.380 nan 0.000 0.515 316 A N 1.453 124.292 122.820 0.031 0.000 2.407 316 A HA 0.224 4.544 4.320 0.000 0.000 0.248 316 A C 0.870 178.522 177.584 0.113 0.000 1.082 316 A CA -0.489 51.592 52.037 0.073 0.000 0.785 316 A CB 0.420 19.430 19.000 0.016 0.000 1.020 316 A HN 0.302 nan 8.150 nan 0.000 0.489 317 R N 2.421 123.025 120.500 0.173 0.000 2.537 317 R HA 0.097 4.437 4.340 0.000 0.000 0.280 317 R C -0.372 176.062 176.300 0.223 0.000 1.058 317 R CA -0.006 56.197 56.100 0.171 0.000 1.057 317 R CB 0.378 30.769 30.300 0.152 0.000 0.973 317 R HN 0.778 nan 8.270 nan 0.000 0.438 318 Q N 4.857 124.775 119.800 0.196 0.000 2.337 318 Q HA 0.272 4.612 4.340 0.000 0.000 0.255 318 Q C -2.111 174.024 176.000 0.226 0.000 0.997 318 Q CA -1.981 53.971 55.803 0.247 0.000 0.925 318 Q CB 1.073 29.916 28.738 0.175 0.000 1.212 318 Q HN 0.469 nan 8.270 nan 0.000 0.436 319 P HA 0.081 nan 4.420 nan 0.000 0.272 319 P C -1.158 176.239 177.300 0.161 0.000 1.254 319 P CA -0.135 63.074 63.100 0.180 0.000 0.795 319 P CB 0.638 32.441 31.700 0.173 0.000 1.022 320 D N -0.254 120.198 120.400 0.087 0.000 2.269 320 D HA 0.230 4.870 4.640 0.000 0.000 0.244 320 D C -0.426 175.844 176.300 -0.050 0.000 0.992 320 D CA 0.014 54.052 54.000 0.064 0.000 0.894 320 D CB 0.384 41.221 40.800 0.062 0.000 1.248 320 D HN 0.356 nan 8.370 nan 0.000 0.468 321 D N 0.267 120.603 120.400 -0.107 0.000 2.775 321 D HA -0.145 4.495 4.640 0.000 0.000 0.235 321 D C -0.167 175.992 176.300 -0.235 0.000 1.120 321 D CA 0.624 54.537 54.000 -0.144 0.000 0.708 321 D CB -1.412 39.348 40.800 -0.067 0.000 1.084 321 D HN 0.472 nan 8.370 nan 0.000 0.434 322 I N -3.560 116.726 120.570 -0.474 0.000 3.042 322 I HA 0.469 4.639 4.170 0.000 0.000 0.310 322 I C 0.016 175.719 176.117 -0.689 0.000 1.117 322 I CA -1.179 59.822 61.300 -0.498 0.000 1.003 322 I CB 1.739 39.461 38.000 -0.464 0.000 1.228 322 I HN -0.273 nan 8.210 nan 0.000 0.443 323 E N 2.815 122.775 120.200 -0.399 0.000 1.802 323 E HA 0.154 4.504 4.350 0.000 0.000 0.265 323 E C -0.400 176.073 176.600 -0.212 0.000 1.168 323 E CA -0.177 56.070 56.400 -0.255 0.000 1.033 323 E CB -0.179 29.463 29.700 -0.096 0.000 1.095 323 E HN 0.589 nan 8.360 nan 0.000 0.436 324 Y N 1.364 121.565 120.300 -0.164 0.000 2.102 324 Y HA -0.348 4.202 4.550 0.000 0.000 0.280 324 Y C 3.035 178.979 175.900 0.073 0.000 1.178 324 Y CA 1.612 59.581 58.100 -0.219 0.000 1.146 324 Y CB -0.553 37.809 38.460 -0.163 0.000 0.968 324 Y HN 0.490 nan 8.280 nan 0.000 0.504 325 T N -3.368 111.343 114.554 0.262 0.000 2.652 325 T HA -0.257 4.093 4.350 0.000 0.000 0.267 325 T C 2.082 176.921 174.700 0.232 0.000 1.039 325 T CA 1.577 63.822 62.100 0.241 0.000 1.153 325 T CB -1.006 67.964 68.868 0.170 0.000 0.863 325 T HN 0.263 nan 8.240 nan 0.000 0.428 326 S N 0.474 116.276 115.700 0.170 0.000 2.368 326 S HA 0.005 4.475 4.470 0.000 0.000 0.225 326 S C 1.990 176.720 174.600 0.216 0.000 1.030 326 S CA 0.680 58.979 58.200 0.164 0.000 0.999 326 S CB -0.577 62.683 63.200 0.100 0.000 0.844 326 S HN 0.299 nan 8.310 nan 0.000 0.459 327 L N 1.248 122.614 121.223 0.238 0.000 2.017 327 L HA -0.044 4.296 4.340 0.000 0.000 0.208 327 L C 2.827 180.002 176.870 0.507 0.000 1.073 327 L CA 2.111 57.175 54.840 0.374 0.000 0.745 327 L CB -1.998 40.308 42.059 0.411 0.000 0.894 327 L HN 0.363 nan 8.230 nan 0.000 0.432 328 T N -1.903 112.976 114.554 0.541 0.000 2.746 328 T HA -0.206 4.144 4.350 0.000 0.000 0.267 328 T C 2.029 176.990 174.700 0.435 0.000 1.039 328 T CA 2.094 64.527 62.100 0.554 0.000 1.142 328 T CB -0.099 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 0.200 114.974 114.554 0.366 0.000 2.867 329 T HA 0.107 4.457 4.350 0.000 0.000 0.268 329 T C 2.088 176.911 174.700 0.206 0.000 1.057 329 T CA 1.631 63.908 62.100 0.295 0.000 1.136 329 T CB -0.658 68.385 68.868 0.292 0.000 0.874 329 T HN 0.420 nan 8.240 nan 0.000 0.466 330 A N 1.174 124.147 122.820 0.254 0.000 1.845 330 A HA 0.218 4.538 4.320 0.000 0.000 0.215 330 A C 2.763 180.569 177.584 0.370 0.000 1.195 330 A CA 1.852 54.063 52.037 0.289 0.000 0.616 330 A CB -1.666 17.543 19.000 0.348 0.000 0.832 330 A HN 0.622 nan 8.150 nan 0.000 0.443 331 G N -0.464 108.563 108.800 0.379 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 1.581 176.507 174.900 0.043 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 -0.619 120.665 121.223 0.101 0.000 2.017 332 L HA -0.015 4.325 4.340 0.000 0.000 0.208 332 L C 2.764 179.644 176.870 0.017 0.000 1.073 332 L CA 0.957 55.811 54.840 0.025 0.000 0.745 332 L CB -0.250 41.858 42.059 0.081 0.000 0.894 332 L HN 0.268 nan 8.230 nan 0.000 0.432 333 L N -0.968 120.294 121.223 0.065 0.000 2.012 333 L HA -0.315 4.025 4.340 0.000 0.000 0.210 333 L C 2.415 179.264 176.870 -0.035 0.000 1.073 333 L CA 1.879 56.768 54.840 0.082 0.000 0.748 333 L CB -0.886 41.215 42.059 0.071 0.000 0.891 333 L HN 0.268 nan 8.230 nan 0.000 0.431 334 Y N 0.112 120.288 120.300 -0.206 0.000 2.145 334 Y HA -0.204 4.346 4.550 0.000 0.000 0.286 334 Y C 2.415 177.896 175.900 -0.697 0.000 1.145 334 Y CA 1.336 59.048 58.100 -0.647 0.000 1.148 334 Y CB -0.994 37.235 38.460 -0.385 0.000 0.981 334 Y HN 0.260 nan 8.280 nan 0.000 0.507 335 A N -0.770 121.804 122.820 -0.410 0.000 1.902 335 A HA -0.261 4.059 4.320 0.000 0.000 0.217 335 A C 2.315 179.622 177.584 -0.462 0.000 1.181 335 A CA 1.573 53.341 52.037 -0.448 0.000 0.623 335 A CB -1.689 17.152 19.000 -0.265 0.000 0.818 335 A HN 0.668 nan 8.150 nan 0.000 0.443 336 Y N 0.356 120.304 120.300 -0.586 0.000 2.224 336 Y HA -0.140 4.410 4.550 0.000 0.000 0.289 336 Y C 2.579 177.981 175.900 -0.831 0.000 1.146 336 Y CA 1.265 58.888 58.100 -0.795 0.000 1.182 336 Y CB -0.142 38.031 38.460 -0.479 0.000 0.983 336 Y HN 0.350 nan 8.280 nan 0.000 0.524 337 A N -0.841 121.353 122.820 -1.042 0.000 1.897 337 A HA -0.115 4.205 4.320 0.000 0.000 0.215 337 A C 2.194 179.263 177.584 -0.858 0.000 1.181 337 A CA 1.673 52.801 52.037 -1.515 0.000 0.620 337 A CB -1.108 16.715 19.000 -1.961 0.000 0.821 337 A HN 0.310 nan 8.150 nan 0.000 0.443 338 V N -0.176 119.305 119.914 -0.723 0.000 2.548 338 V HA -0.108 4.012 4.120 0.000 0.000 0.249 338 V C 2.697 178.561 176.094 -0.384 0.000 1.055 338 V CA 1.770 63.764 62.300 -0.509 0.000 1.065 338 V CB -1.147 30.328 31.823 -0.580 0.000 0.681 338 V HN 0.599 nan 8.190 nan 0.000 0.462 339 G N -0.640 107.901 108.800 -0.431 0.000 2.395 339 G HA2 -0.093 3.867 3.960 0.000 0.000 0.214 339 G HA3 -0.093 3.867 3.960 0.000 0.000 0.214 339 G C 0.885 175.635 174.900 -0.250 0.000 1.177 339 G CA 0.472 45.418 45.100 -0.257 0.000 0.794 339 G HN 0.508 nan 8.290 nan 0.000 0.532 340 S N 0.404 115.833 115.700 -0.452 0.000 2.586 340 S HA 0.467 4.937 4.470 0.000 0.000 0.274 340 S C 0.192 174.672 174.600 -0.199 0.000 1.281 340 S CA 0.285 58.287 58.200 -0.330 0.000 1.035 340 S CB 1.195 64.064 63.200 -0.553 0.000 0.962 340 S HN 1.466 nan 8.310 nan 0.000 0.512 341 S N 0.421 116.056 115.700 -0.109 0.000 3.177 341 S HA -0.039 4.431 4.470 0.000 0.000 0.853 341 S C -0.151 174.420 174.600 -0.048 0.000 1.035 341 S CA -0.390 57.775 58.200 -0.058 0.000 1.238 341 S CB -1.628 61.550 63.200 -0.037 0.000 0.919 341 S HN 1.521 nan 8.310 nan 0.000 0.291 342 A N 3.261 126.060 122.820 -0.034 0.000 2.313 342 A HA 0.561 4.881 4.320 0.000 0.000 0.261 342 A C 1.096 178.671 177.584 -0.015 0.000 1.090 342 A CA 0.095 52.114 52.037 -0.029 0.000 0.807 342 A CB 0.186 19.172 19.000 -0.024 0.000 1.055 342 A HN 0.897 nan 8.150 nan 0.000 0.492 343 D N -0.416 119.976 120.400 -0.013 0.000 2.178 343 D HA 0.033 4.673 4.640 0.000 0.000 0.217 343 D C -0.113 176.188 176.300 0.001 0.000 0.992 343 D CA 0.679 54.678 54.000 -0.001 0.000 0.895 343 D CB -0.174 40.624 40.800 -0.004 0.000 1.031 343 D HN 0.319 nan 8.370 nan 0.000 0.453 344 L N 0.593 121.814 121.223 -0.003 0.000 3.389 344 L HA -0.189 4.151 4.340 0.000 0.000 0.644 344 L C -0.635 176.237 176.870 0.003 0.000 1.039 344 L CA 0.172 55.012 54.840 -0.000 0.000 1.211 344 L CB -1.892 40.167 42.059 -0.000 0.000 1.459 344 L HN 0.225 nan 8.230 nan 0.000 0.785 345 A N 3.961 126.781 122.820 -0.001 0.000 2.515 345 A HA 0.599 4.919 4.320 0.000 0.000 0.298 345 A C -0.132 177.443 177.584 -0.015 0.000 1.059 345 A CA -0.577 51.458 52.037 -0.004 0.000 0.698 345 A CB 1.827 20.825 19.000 -0.004 0.000 1.289 345 A HN 0.556 nan 8.150 nan 0.000 0.404 346 Q N 0.384 120.173 119.800 -0.019 0.000 2.337 346 Q HA 0.183 4.523 4.340 0.000 0.000 0.270 346 Q C 0.068 176.024 176.000 -0.073 0.000 1.002 346 Q CA -0.048 55.740 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 0.739 nan 8.270 nan 0.000 0.400 347 Q N 2.556 122.299 119.800 -0.094 0.000 2.511 347 Q HA 0.180 4.520 4.340 0.000 0.000 0.236 347 Q C -0.400 175.270 176.000 -0.551 0.000 0.893 347 Q CA 0.793 56.400 55.803 -0.325 0.000 0.947 347 Q CB 0.696 29.223 28.738 -0.353 0.000 1.110 347 Q HN 0.495 nan 8.270 nan 0.000 0.591 348 F N 0.306 120.245 119.950 -0.018 0.000 2.579 348 F HA 0.509 5.036 4.527 0.000 0.000 0.324 348 F C 0.312 176.096 175.800 -0.027 0.000 1.058 348 F CA -1.120 56.868 58.000 -0.020 0.000 0.944 348 F CB 1.635 40.626 39.000 -0.016 0.000 1.245 348 F HN 0.040 nan 8.300 nan 0.000 0.477 349 C N -1.063 118.333 119.300 0.159 0.000 3.285 349 C HA 0.862 5.322 4.460 0.000 0.000 0.320 349 C C -0.452 174.571 174.990 0.055 0.000 1.411 349 C CA -0.888 58.170 59.018 0.067 0.000 1.429 349 C CB 1.376 29.120 27.740 0.006 0.000 1.812 349 C HN 0.629 nan 8.230 nan 0.000 0.454 350 V N 1.607 121.535 119.914 0.023 0.000 2.759 350 V HA 0.619 4.739 4.120 0.000 0.000 0.342 350 V C 1.367 177.462 176.094 0.002 0.000 1.228 350 V CA 0.572 62.880 62.300 0.013 0.000 1.302 350 V CB -0.479 31.348 31.823 0.007 0.000 1.496 350 V HN 2.086 nan 8.190 nan 0.000 0.628 351 G N 1.508 110.307 108.800 -0.002 0.000 2.148 351 G HA2 -0.258 3.702 3.960 0.000 0.000 0.254 351 G HA3 -0.258 3.702 3.960 0.000 0.000 0.254 351 G C -0.129 174.755 174.900 -0.027 0.000 0.981 351 G CA 0.468 45.560 45.100 -0.012 0.000 0.670 351 G HN 0.746 nan 8.290 nan 0.000 0.528 352 D N 0.155 120.535 120.400 -0.033 0.000 2.346 352 D HA 0.486 5.126 4.640 0.000 0.000 0.255 352 D C 0.464 176.721 176.300 -0.070 0.000 1.276 352 D CA -0.639 53.334 54.000 -0.046 0.000 0.941 352 D CB 0.109 40.893 40.800 -0.027 0.000 1.199 352 D HN 0.237 nan 8.370 nan 0.000 0.537 353 N N 1.851 120.474 118.700 -0.128 0.000 2.431 353 N HA 0.425 5.165 4.740 0.000 0.000 0.289 353 N C -0.533 174.871 175.510 -0.177 0.000 1.277 353 N CA -0.598 52.342 53.050 -0.183 0.000 0.972 353 N CB 0.631 38.923 38.487 -0.325 0.000 1.143 353 N HN 0.184 nan 8.380 nan 0.000 0.578 354 K N 0.598 120.880 120.400 -0.197 0.000 2.687 354 K HA 0.191 4.511 4.320 0.000 0.000 0.249 354 K C -1.625 174.920 176.600 -0.091 0.000 0.994 354 K CA -0.265 55.952 56.287 -0.117 0.000 0.913 354 K CB 0.301 32.774 32.500 -0.045 0.000 1.202 354 K HN 0.582 nan 8.250 nan 0.000 0.460 355 Y N 1.488 121.788 120.300 -0.001 0.000 2.411 355 Y HA -0.043 4.507 4.550 0.000 0.000 0.333 355 Y C 1.967 177.865 175.900 -0.002 0.000 1.186 355 Y CA 0.274 58.372 58.100 -0.003 0.000 1.381 355 Y CB 1.606 40.065 38.460 -0.002 0.000 1.273 355 Y HN 0.651 nan 8.280 nan 0.000 0.546 356 T N 2.187 116.857 114.554 0.193 0.000 3.009 356 T HA 0.098 4.448 4.350 0.000 0.000 0.258 356 T C -0.914 173.822 174.700 0.061 0.000 1.063 356 T CA -0.155 62.002 62.100 0.095 0.000 1.139 356 T CB -0.606 68.303 68.868 0.067 0.000 0.890 356 T HN 0.519 nan 8.240 nan 0.000 0.471 366 T N 0.621 115.209 114.554 0.058 0.000 3.087 366 T HA 0.279 4.629 4.350 0.000 0.000 0.237 366 T C 1.143 175.897 174.700 0.089 0.000 0.990 366 T CA 0.802 62.935 62.100 0.055 0.000 1.160 366 T CB -0.243 68.644 68.868 0.032 0.000 0.923 366 T HN 0.298 nan 8.240 nan 0.000 0.442 367 N N 2.253 121.016 118.700 0.104 0.000 2.421 367 N HA 0.281 5.021 4.740 0.000 0.000 0.201 367 N C 0.127 175.859 175.510 0.371 0.000 1.198 367 N CA 0.074 53.224 53.050 0.165 0.000 0.838 367 N CB 0.047 38.591 38.487 0.094 0.000 1.011 367 N HN 0.530 nan 8.380 nan 0.000 0.463 368 A N 2.377 125.353 122.820 0.261 0.000 2.488 368 A HA 0.231 4.551 4.320 0.000 0.000 0.249 368 A C -1.828 175.844 177.584 0.147 0.000 1.083 368 A CA -0.859 51.293 52.037 0.192 0.000 0.768 368 A CB -0.015 19.027 19.000 0.070 0.000 1.017 368 A HN 0.056 nan 8.150 nan 0.000 0.496 369 P HA 0.229 nan 4.420 nan 0.000 0.270 369 P C -2.598 174.155 177.300 -0.912 0.000 1.223 369 P CA -1.076 61.375 63.100 -1.083 0.000 0.785 369 P CB -0.514 30.654 31.700 -0.888 0.000 0.923 370 P HA -0.046 nan 4.420 nan 0.000 0.268 370 P C 1.423 178.417 177.300 -0.509 0.000 1.208 370 P CA -0.016 62.548 63.100 -0.893 0.000 0.777 370 P CB 0.220 31.132 31.700 -1.314 0.000 0.875 371 Q N 0.973 120.625 119.800 -0.247 0.000 1.998 371 Q HA -0.167 4.173 4.340 0.000 0.000 0.209 371 Q C 1.030 177.040 176.000 0.016 0.000 1.002 371 Q CA 2.113 57.862 55.803 -0.090 0.000 0.858 371 Q CB -1.066 27.641 28.738 -0.051 0.000 0.932 371 Q HN 0.541 nan 8.270 nan 0.000 0.416 372 G N -0.188 108.672 108.800 0.100 0.000 3.356 372 G HA2 0.465 4.425 3.960 0.000 0.000 0.178 372 G HA3 0.465 4.425 3.960 0.000 0.000 0.178 372 G C 0.131 175.288 174.900 0.429 0.000 1.175 372 G CA -0.645 44.574 45.100 0.197 0.000 0.840 372 G HN 0.175 nan 8.290 nan 0.000 0.658 373 R N 0.041 120.759 120.500 0.364 0.000 2.659 373 R HA 0.231 4.571 4.340 0.000 0.000 0.418 373 R C -1.016 175.633 176.300 0.582 0.000 1.076 373 R CA -0.223 56.125 56.100 0.413 0.000 1.093 373 R CB 0.741 31.152 30.300 0.185 0.000 1.400 373 R HN 0.488 nan 8.270 nan 0.000 0.583 374 D N -0.259 120.442 120.400 0.502 0.000 2.264 374 D HA 0.050 4.690 4.640 0.000 0.000 0.250 374 D C 1.439 177.912 176.300 0.288 0.000 1.113 374 D CA -0.335 53.862 54.000 0.329 0.000 0.871 374 D CB 1.569 42.473 40.800 0.175 0.000 1.167 374 D HN -0.193 nan 8.370 nan 0.000 0.447 375 V N 3.326 123.149 119.914 -0.151 0.000 2.332 375 V HA -0.234 3.886 4.120 0.000 0.000 0.248 375 V C 2.313 178.269 176.094 -0.231 0.000 1.055 375 V CA 1.413 63.308 62.300 -0.675 0.000 1.038 375 V CB -0.761 30.474 31.823 -0.980 0.000 0.651 375 V HN 0.614 nan 8.190 nan 0.000 0.450 376 V N -0.325 119.528 119.914 -0.102 0.000 2.407 376 V HA -0.215 3.905 4.120 0.000 0.000 0.248 376 V C 2.600 178.716 176.094 0.037 0.000 1.055 376 V CA 1.909 64.191 62.300 -0.031 0.000 1.049 376 V CB -0.670 31.139 31.823 -0.023 0.000 0.662 376 V HN 0.554 nan 8.190 nan 0.000 0.455 377 E N -0.943 119.290 120.200 0.054 0.000 2.072 377 E HA -0.224 4.126 4.350 0.000 0.000 0.191 377 E C 2.066 178.678 176.600 0.020 0.000 0.985 377 E CA 1.645 58.049 56.400 0.007 0.000 0.801 377 E CB -0.158 29.507 29.700 -0.057 0.000 0.750 377 E HN 0.773 nan 8.360 nan 0.000 0.452 378 W N 0.938 122.310 121.300 0.120 0.000 2.409 378 W HA -0.020 4.640 4.660 0.000 0.000 0.299 378 W C 2.264 178.971 176.519 0.312 0.000 1.203 378 W CA 0.278 57.769 57.345 0.243 0.000 1.298 378 W CB -0.515 29.134 29.460 0.314 0.000 1.127 378 W HN 0.028 nan 8.180 nan 0.000 0.528 379 L N -0.083 121.338 121.223 0.329 0.000 2.012 379 L HA -0.174 4.166 4.340 0.000 0.000 0.210 379 L C 2.671 179.707 176.870 0.278 0.000 1.073 379 L CA 1.694 56.687 54.840 0.255 0.000 0.748 379 L CB -1.353 40.754 42.059 0.081 0.000 0.891 379 L HN 0.145 nan 8.230 nan 0.000 0.431 380 G N -1.273 107.650 108.800 0.206 0.000 2.418 380 G HA2 -0.328 3.632 3.960 0.000 0.000 0.217 380 G HA3 -0.328 3.632 3.960 0.000 0.000 0.217 380 G C 1.280 176.302 174.900 0.203 0.000 1.158 380 G CA 0.536 45.730 45.100 0.157 0.000 0.771 380 G HN 0.517 nan 8.290 nan 0.000 0.545 381 W N 0.359 121.706 121.300 0.078 0.000 2.363 381 W HA 0.057 4.717 4.660 0.000 0.000 0.296 381 W C 1.982 178.626 176.519 0.209 0.000 1.212 381 W CA 0.972 58.366 57.345 0.081 0.000 1.260 381 W CB -0.249 29.198 29.460 -0.021 0.000 1.131 381 W HN 0.109 nan 8.180 nan 0.000 0.530 382 F N 1.477 121.587 119.950 0.267 0.000 2.206 382 F HA -0.111 4.416 4.527 0.000 0.000 0.298 382 F C 2.318 178.100 175.800 -0.030 0.000 1.090 382 F CA 1.862 59.930 58.000 0.113 0.000 1.323 382 F CB -0.521 38.661 39.000 0.303 0.000 1.028 382 F HN -0.198 nan 8.300 nan 0.000 0.492 383 E N 0.177 120.408 120.200 0.052 0.000 2.023 383 E HA -0.241 4.109 4.350 0.000 0.000 0.196 383 E C 1.747 178.236 176.600 -0.186 0.000 1.003 383 E CA 1.602 57.961 56.400 -0.068 0.000 0.809 383 E CB -0.714 28.993 29.700 0.013 0.000 0.755 383 E HN 0.430 nan 8.360 nan 0.000 0.449 384 D N 0.547 120.840 120.400 -0.178 0.000 2.403 384 D HA -0.115 4.525 4.640 0.000 0.000 0.227 384 D C 0.719 176.807 176.300 -0.353 0.000 0.995 384 D CA 0.681 54.545 54.000 -0.227 0.000 0.928 384 D CB 0.074 40.763 40.800 -0.185 0.000 0.887 384 D HN 0.052 nan 8.370 nan 0.000 0.529 385 Q N 0.292 119.801 119.800 -0.485 0.000 2.201 385 Q HA 0.129 4.469 4.340 0.000 0.000 0.236 385 Q C -0.352 175.371 176.000 -0.462 0.000 0.857 385 Q CA -0.250 55.232 55.803 -0.536 0.000 1.025 385 Q CB -0.239 28.037 28.738 -0.769 0.000 1.124 385 Q HN 0.068 nan 8.270 nan 0.000 0.473 386 N N 1.512 119.998 118.700 -0.357 0.000 2.725 386 N HA -0.247 4.493 4.740 0.000 0.000 0.249 386 N C -0.806 174.493 175.510 -0.352 0.000 1.103 386 N CA 0.918 53.802 53.050 -0.277 0.000 0.707 386 N CB -0.565 37.808 38.487 -0.190 0.000 1.043 386 N HN 0.400 nan 8.380 nan 0.000 0.553 387 R N -2.092 118.054 120.500 -0.590 0.000 3.627 387 R HA -0.197 4.143 4.340 0.000 0.000 0.281 387 R C -0.438 175.499 176.300 -0.605 0.000 1.140 387 R CA 1.202 56.861 56.100 -0.734 0.000 0.761 387 R CB -1.537 28.654 30.300 -0.182 0.000 1.181 387 R HN 0.469 nan 8.270 nan 0.000 0.472 388 K N 0.609 120.609 120.400 -0.667 0.000 2.427 388 K HA 0.376 4.696 4.320 0.000 0.000 0.252 388 K C -2.467 174.120 176.600 -0.021 0.000 0.931 388 K CA -1.957 54.229 56.287 -0.167 0.000 0.793 388 K CB 2.877 35.328 32.500 -0.083 0.000 1.211 388 K HN -0.201 nan 8.250 nan 0.000 0.426 389 P HA -0.036 nan 4.420 nan 0.000 0.267 389 P C -0.000 177.406 177.300 0.177 0.000 1.209 389 P CA 0.024 63.349 63.100 0.376 0.000 0.763 389 P CB 0.071 31.975 31.700 0.339 0.000 0.816 390 T N 2.243 116.898 114.554 0.168 0.000 2.724 390 T HA 0.065 4.415 4.350 0.000 0.000 0.324 390 T C -1.187 173.558 174.700 0.074 0.000 1.071 390 T CA -1.007 61.156 62.100 0.105 0.000 1.061 390 T CB -0.774 68.214 68.868 0.199 0.000 0.990 390 T HN 0.309 nan 8.240 nan 0.000 0.543 391 P HA -0.119 nan 4.420 nan 0.000 0.217 391 P C 1.275 178.609 177.300 0.057 0.000 1.150 391 P CA 1.096 64.234 63.100 0.063 0.000 0.832 391 P CB 0.011 31.749 31.700 0.064 0.000 0.787 392 D N 0.299 120.744 120.400 0.074 0.000 2.117 392 D HA -0.129 4.511 4.640 0.000 0.000 0.197 392 D C 2.006 178.263 176.300 -0.073 0.000 0.987 392 D CA 1.467 55.519 54.000 0.086 0.000 0.829 392 D CB -0.233 40.698 40.800 0.217 0.000 0.961 392 D HN 0.176 nan 8.370 nan 0.000 0.460 393 M N -1.269 118.104 119.600 -0.378 0.000 2.349 393 M HA -0.033 4.447 4.480 0.000 0.000 0.266 393 M C 2.147 178.332 176.300 -0.193 0.000 1.076 393 M CA 0.858 55.737 55.300 -0.703 0.000 1.126 393 M CB -0.366 31.596 32.600 -1.064 0.000 1.392 393 M HN -0.135 nan 8.290 nan 0.000 0.440 394 M N 1.380 120.948 119.600 -0.054 0.000 2.175 394 M HA -0.112 4.368 4.480 0.000 0.000 0.264 394 M C 2.208 178.530 176.300 0.036 0.000 1.063 394 M CA 1.897 57.221 55.300 0.040 0.000 1.119 394 M CB -0.488 32.175 32.600 0.105 0.000 1.377 394 M HN 0.383 nan 8.290 nan 0.000 0.415 395 Q N -1.527 118.299 119.800 0.043 0.000 2.230 395 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 395 Q C 1.843 177.872 176.000 0.050 0.000 0.963 395 Q CA 1.554 57.387 55.803 0.051 0.000 0.866 395 Q CB -0.476 28.302 28.738 0.067 0.000 0.931 395 Q HN 0.680 nan 8.270 nan 0.000 0.452 396 Y N -0.382 119.887 120.300 -0.051 0.000 2.163 396 Y HA -0.130 4.420 4.550 0.000 0.000 0.288 396 Y C 1.983 177.812 175.900 -0.117 0.000 1.136 396 Y CA 1.671 59.751 58.100 -0.034 0.000 1.147 396 Y CB -0.446 38.048 38.460 0.056 0.000 0.987 396 Y HN 0.167 nan 8.280 nan 0.000 0.509 397 A N 0.294 123.071 122.820 -0.071 0.000 1.933 397 A HA -0.207 4.113 4.320 0.000 0.000 0.218 397 A C 2.258 179.699 177.584 -0.238 0.000 1.175 397 A CA 1.895 53.723 52.037 -0.348 0.000 0.628 397 A CB -0.734 17.754 19.000 -0.853 0.000 0.814 397 A HN 0.532 nan 8.150 nan 0.000 0.444 398 K N -0.427 119.920 120.400 -0.090 0.000 1.973 398 K HA -0.154 4.166 4.320 0.000 0.000 0.212 398 K C 2.288 178.840 176.600 -0.079 0.000 1.047 398 K CA 1.469 57.746 56.287 -0.017 0.000 0.937 398 K CB -0.244 32.267 32.500 0.019 0.000 0.721 398 K HN 0.394 nan 8.250 nan 0.000 0.440 399 R N -0.090 120.336 120.500 -0.124 0.000 2.154 399 R HA -0.191 4.149 4.340 0.000 0.000 0.248 399 R C 2.286 178.465 176.300 -0.202 0.000 1.155 399 R CA 1.408 57.414 56.100 -0.157 0.000 0.979 399 R CB -0.378 29.807 30.300 -0.191 0.000 0.869 399 R HN 0.312 nan 8.270 nan 0.000 0.452 400 A N 0.492 123.145 122.820 -0.280 0.000 1.929 400 A HA -0.098 4.222 4.320 0.000 0.000 0.216 400 A C 2.276 179.771 177.584 -0.149 0.000 1.176 400 A CA 1.608 53.484 52.037 -0.268 0.000 0.628 400 A CB -0.268 18.530 19.000 -0.337 0.000 0.816 400 A HN 0.268 nan 8.150 nan 0.000 0.444 401 V N -1.823 118.032 119.914 -0.097 0.000 2.795 401 V HA 0.172 4.292 4.120 0.000 0.000 0.243 401 V C 1.360 177.440 176.094 -0.024 0.000 1.069 401 V CA 0.566 62.848 62.300 -0.031 0.000 1.089 401 V CB -1.357 30.494 31.823 0.046 0.000 0.756 401 V HN 0.566 nan 8.190 nan 0.000 0.471 402 M N 1.699 121.283 119.600 -0.028 0.000 2.245 402 M HA 0.331 4.811 4.480 0.000 0.000 0.312 402 M C 1.180 177.460 176.300 -0.033 0.000 1.070 402 M CA 1.122 56.408 55.300 -0.023 0.000 1.162 402 M CB 0.007 32.594 32.600 -0.022 0.000 1.448 402 M HN 0.883 nan 8.290 nan 0.000 0.446 403 S N -0.739 114.945 115.700 -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 0.959 59.142 58.200 -0.027 0.000 1.137 403 S CB -2.401 60.779 63.200 -0.033 0.000 1.357 403 S HN 0.735 nan 8.310 nan 0.000 0.678 404 L N 0.902 122.109 121.223 -0.026 0.000 2.426 404 L HA 0.608 4.948 4.340 0.000 0.000 0.271 404 L C 0.529 177.389 176.870 -0.016 0.000 1.169 404 L CA 0.001 54.828 54.840 -0.022 0.000 0.836 404 L CB 0.787 42.835 42.059 -0.018 0.000 1.112 404 L HN 0.343 nan 8.230 nan 0.000 0.465 405 Q N 0.923 120.714 119.800 -0.015 0.000 2.372 405 Q HA 0.475 4.815 4.340 0.000 0.000 0.273 405 Q C -0.135 175.859 176.000 -0.010 0.000 1.078 405 Q CA -0.148 55.647 55.803 -0.012 0.000 0.806 405 Q CB 2.201 30.931 28.738 -0.014 0.000 1.332 405 Q HN 0.684 nan 8.270 nan 0.000 0.435 406 G N 2.662 111.457 108.800 -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 -0.768 174.130 174.900 -0.003 0.000 0.946 406 G CA 0.693 45.790 45.100 -0.006 0.000 1.317 406 G HN 0.408 nan 8.290 nan 0.000 0.478 407 L N -0.576 120.647 121.223 0.000 0.000 2.307 407 L HA 0.788 5.128 4.340 0.000 0.000 0.282 407 L C 0.809 177.686 176.870 0.011 0.000 1.051 407 L CA -1.379 53.465 54.840 0.006 0.000 0.804 407 L CB 0.752 42.818 42.059 0.011 0.000 1.197 407 L HN 0.299 nan 8.230 nan 0.000 0.431 408 R N 1.091 121.600 120.500 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 -0.793 55.317 56.100 0.017 0.000 1.177 408 R CB 0.439 30.750 30.300 0.017 0.000 1.091 408 R HN 0.668 nan 8.270 nan 0.000 0.540 409 E N 2.208 122.423 120.200 0.024 0.000 2.384 409 E HA -0.035 4.315 4.350 0.000 0.000 0.266 409 E C -0.028 176.597 176.600 0.042 0.000 1.012 409 E CA -0.339 56.079 56.400 0.029 0.000 0.901 409 E CB 0.481 30.195 29.700 0.023 0.000 0.967 409 E HN 0.382 nan 8.360 nan 0.000 0.435 410 K N -0.418 120.013 120.400 0.051 0.000 3.281 410 K HA -0.123 4.197 4.320 0.000 0.000 0.295 410 K C -0.298 176.355 176.600 0.088 0.000 1.233 410 K CA 1.263 57.590 56.287 0.067 0.000 0.866 410 K CB -2.259 30.277 32.500 0.062 0.000 1.265 410 K HN 0.940 nan 8.250 nan 0.000 0.482 411 T N -2.254 112.352 114.554 0.086 0.000 2.912 411 T HA 0.562 4.912 4.350 0.000 0.000 0.280 411 T C 1.823 176.599 174.700 0.126 0.000 0.989 411 T CA -0.354 61.802 62.100 0.094 0.000 0.995 411 T CB 1.231 70.137 68.868 0.064 0.000 1.077 411 T HN 0.113 nan 8.240 nan 0.000 0.531 412 I N -0.760 119.873 120.570 0.104 0.000 2.546 412 I HA 0.249 4.419 4.170 0.000 0.000 0.255 412 I C 2.297 178.483 176.117 0.115 0.000 1.163 412 I CA 1.150 62.508 61.300 0.097 0.000 1.457 412 I CB -1.133 36.826 38.000 -0.068 0.000 1.092 412 I HN 0.725 nan 8.210 nan 0.000 0.434 413 G N 1.000 109.840 108.800 0.067 0.000 2.421 413 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 413 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 413 G C 1.719 176.665 174.900 0.076 0.000 1.171 413 G CA 0.794 45.928 45.100 0.056 0.000 0.775 413 G HN 0.341 nan 8.290 nan 0.000 0.543 414 K N -0.202 120.247 120.400 0.081 0.000 2.057 414 K HA -0.119 4.201 4.320 0.000 0.000 0.207 414 K C 2.120 178.768 176.600 0.080 0.000 1.049 414 K CA 1.142 57.468 56.287 0.064 0.000 0.931 414 K CB -0.427 32.107 32.500 0.056 0.000 0.714 414 K HN 0.429 nan 8.250 nan 0.000 0.440 415 Y N 0.866 121.174 120.300 0.014 0.000 2.145 415 Y HA -0.227 4.324 4.550 0.000 0.000 0.286 415 Y C 2.029 177.937 175.900 0.014 0.000 1.145 415 Y CA 2.065 60.169 58.100 0.007 0.000 1.148 415 Y CB -0.341 38.164 38.460 0.076 0.000 0.981 415 Y HN 0.110 nan 8.280 nan 0.000 0.507 416 A N 0.148 123.106 122.820 0.230 0.000 1.897 416 A HA -0.132 4.188 4.320 0.000 0.000 0.215 416 A C 2.262 179.937 177.584 0.152 0.000 1.181 416 A CA 1.645 53.831 52.037 0.248 0.000 0.620 416 A CB -0.680 18.487 19.000 0.278 0.000 0.821 416 A HN 0.508 nan 8.150 nan 0.000 0.443 417 K N -0.431 120.012 120.400 0.072 0.000 2.057 417 K HA -0.102 4.218 4.320 0.000 0.000 0.206 417 K C 2.296 178.881 176.600 -0.025 0.000 1.050 417 K CA 1.468 57.780 56.287 0.041 0.000 0.935 417 K CB -0.210 32.301 32.500 0.018 0.000 0.715 417 K HN 0.387 nan 8.250 nan 0.000 0.439 418 S N 0.384 116.025 115.700 -0.098 0.000 2.402 418 S HA -0.162 4.308 4.470 0.000 0.000 0.229 418 S C 1.826 176.267 174.600 -0.266 0.000 1.021 418 S CA 1.593 59.696 58.200 -0.161 0.000 0.974 418 S CB -0.194 62.903 63.200 -0.171 0.000 0.800 418 S HN 0.439 nan 8.310 nan 0.000 0.484 419 E N -0.180 119.752 120.200 -0.447 0.000 2.107 419 E HA 0.026 4.376 4.350 0.000 0.000 0.191 419 E C 1.044 177.300 176.600 -0.574 0.000 0.982 419 E CA 1.333 57.317 56.400 -0.692 0.000 0.809 419 E CB -0.178 28.819 29.700 -1.172 0.000 0.756 419 E HN 0.697 nan 8.360 nan 0.000 0.459 420 F N -1.001 118.898 119.950 -0.085 0.000 2.682 420 F HA 0.276 4.803 4.527 0.000 0.000 0.308 420 F C 0.205 175.983 175.800 -0.036 0.000 1.093 420 F CA -0.420 57.556 58.000 -0.040 0.000 1.244 420 F CB 0.993 39.980 39.000 -0.022 0.000 1.052 420 F HN -0.116 nan 8.300 nan 0.000 0.573 421 D N 1.018 121.469 120.400 0.086 0.000 2.468 421 D HA 0.147 4.787 4.640 0.000 0.000 0.272 421 D C -0.264 176.039 176.300 0.005 0.000 1.221 421 D CA -0.172 53.856 54.000 0.046 0.000 0.860 421 D CB 0.386 41.208 40.800 0.037 0.000 1.190 421 D HN -0.205 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