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 3pu0_1_D 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 DNKYTPDXXX XXLTTNAPPQ 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 0.000 174.599 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 3 V N 0.973 120.886 119.914 -0.001 0.000 2.727 3 V HA 0.670 4.790 4.120 0.001 0.000 0.336 3 V C 0.092 176.185 176.094 -0.001 0.000 1.228 3 V CA -0.177 62.122 62.300 -0.002 0.000 1.270 3 V CB 0.547 32.369 31.823 -0.002 0.000 1.486 3 V HN 0.520 nan 8.190 nan 0.000 0.638 4 T N 0.457 115.011 114.554 -0.001 0.000 4.232 4 T HA 0.330 4.680 4.350 0.001 0.000 0.407 4 T C -1.209 173.491 174.700 -0.000 0.000 0.981 4 T CA -0.141 61.958 62.100 -0.001 0.000 1.020 4 T CB 0.579 69.447 68.868 -0.001 0.000 1.238 4 T HN 0.068 nan 8.240 nan 0.000 0.443 5 V N 5.585 125.499 119.914 -0.000 0.000 2.815 5 V HA 0.871 4.991 4.120 0.001 0.000 0.314 5 V C -0.302 175.792 176.094 0.000 0.000 1.064 5 V CA -0.914 61.386 62.300 0.000 0.000 0.952 5 V CB 2.102 33.926 31.823 0.000 0.000 1.020 5 V HN 0.972 nan 8.190 nan 0.000 0.439 6 K N 1.463 121.863 120.400 0.001 0.000 2.525 6 K HA 0.707 5.027 4.320 0.001 0.000 0.254 6 K C -0.911 175.689 176.600 0.001 0.000 0.934 6 K CA -1.098 55.190 56.287 0.001 0.000 0.802 6 K CB 2.191 34.691 32.500 0.000 0.000 1.295 6 K HN 0.403 nan 8.250 nan 0.000 0.433 7 R N 3.069 123.570 120.500 0.001 0.000 2.446 7 R HA 0.032 4.372 4.340 0.001 0.000 0.314 7 R C 0.899 177.199 176.300 0.001 0.000 1.003 7 R CA -0.098 56.002 56.100 0.001 0.000 1.018 7 R CB -0.108 30.193 30.300 0.001 0.000 0.945 7 R HN 0.916 nan 8.270 nan 0.000 0.419 8 I N 2.646 123.216 120.570 0.001 0.000 3.605 8 I HA 0.059 4.230 4.170 0.001 0.000 0.301 8 I C 0.346 176.464 176.117 0.001 0.000 1.267 8 I CA 0.582 61.882 61.300 0.001 0.000 1.236 8 I CB 0.040 38.041 38.000 0.001 0.000 1.010 8 I HN 0.609 nan 8.210 nan 0.000 0.491 9 I N 2.013 122.584 120.570 0.001 0.000 3.445 9 I HA 0.048 4.218 4.170 0.001 0.000 0.288 9 I C 1.157 177.275 176.117 0.001 0.000 1.198 9 I CA 0.943 62.243 61.300 0.001 0.000 1.417 9 I CB 0.243 38.243 38.000 0.001 0.000 1.205 9 I HN 0.455 nan 8.210 nan 0.000 0.448 10 D N -1.540 118.861 120.400 0.001 0.000 2.501 10 D HA 0.067 4.708 4.640 0.001 0.000 0.224 10 D C 0.224 176.524 176.300 0.001 0.000 1.202 10 D CA -0.276 53.724 54.000 0.001 0.000 0.829 10 D CB -0.869 39.932 40.800 0.001 0.000 1.023 10 D HN 0.071 nan 8.370 nan 0.000 0.499 11 N N 1.209 119.909 118.700 0.001 0.000 2.696 11 N HA -0.171 4.569 4.740 0.001 0.000 0.271 11 N C -0.878 174.632 175.510 0.000 0.000 0.997 11 N CA 1.379 54.429 53.050 0.001 0.000 0.801 11 N CB -0.800 37.687 38.487 0.000 0.000 0.913 11 N HN 0.594 nan 8.380 nan 0.000 0.557 12 T N -2.990 111.565 114.554 0.001 0.000 2.912 12 T HA 0.617 4.968 4.350 0.001 0.000 0.288 12 T C 0.582 175.282 174.700 0.000 0.000 1.030 12 T CA -0.971 61.129 62.100 0.000 0.000 1.020 12 T CB 2.125 70.993 68.868 0.001 0.000 1.056 12 T HN 0.024 nan 8.240 nan 0.000 0.480 13 V N 1.996 121.911 119.914 0.000 0.000 2.614 13 V HA 0.456 4.576 4.120 0.001 0.000 0.291 13 V C 0.266 176.361 176.094 0.000 0.000 1.049 13 V CA -0.769 61.532 62.300 0.000 0.000 1.038 13 V CB 0.286 32.109 31.823 0.000 0.000 0.980 13 V HN 0.926 nan 8.190 nan 0.000 0.481 14 I N 3.610 124.180 120.570 0.000 0.000 2.569 14 I HA 0.548 4.718 4.170 0.001 0.000 0.296 14 I C -0.719 175.398 176.117 0.000 0.000 1.028 14 I CA -0.781 60.519 61.300 0.000 0.000 1.082 14 I CB 2.259 40.260 38.000 0.001 0.000 1.264 14 I HN 0.433 nan 8.210 nan 0.000 0.429 15 V N 7.340 127.254 119.914 -0.000 0.000 2.235 15 V HA 0.292 4.413 4.120 0.001 0.000 0.266 15 V C -2.254 173.839 176.094 -0.001 0.000 1.055 15 V CA -1.493 60.807 62.300 -0.000 0.000 0.844 15 V CB 0.195 32.017 31.823 -0.001 0.000 1.097 15 V HN 0.631 nan 8.190 nan 0.000 0.453 16 P HA 0.037 nan 4.420 nan 0.000 0.253 16 P C -0.213 177.086 177.300 -0.002 0.000 1.170 16 P CA 0.748 63.848 63.100 -0.001 0.000 0.806 16 P CB 0.030 31.729 31.700 -0.001 0.000 0.775 17 K N 3.499 123.898 120.400 -0.001 0.000 2.444 17 K HA 0.866 5.186 4.320 0.001 0.000 0.252 17 K C -0.814 175.784 176.600 -0.002 0.000 0.993 17 K CA -1.262 55.024 56.287 -0.002 0.000 0.847 17 K CB 2.200 34.699 32.500 -0.001 0.000 1.340 17 K HN 0.292 nan 8.250 nan 0.000 0.446 18 L N -1.991 119.231 121.223 -0.002 0.000 2.556 18 L HA 0.571 4.911 4.340 0.001 0.000 0.257 18 L C -2.743 174.126 176.870 -0.002 0.000 0.955 18 L CA -2.067 52.772 54.840 -0.002 0.000 0.850 18 L CB 1.121 43.178 42.059 -0.003 0.000 1.398 18 L HN 0.463 nan 8.230 nan 0.000 0.412 19 P HA 0.139 nan 4.420 nan 0.000 0.263 19 P C -0.275 177.024 177.300 -0.002 0.000 1.162 19 P CA 0.339 63.438 63.100 -0.001 0.000 0.758 19 P CB 0.432 32.131 31.700 -0.001 0.000 0.773 20 A N 3.040 125.858 122.820 -0.002 0.000 2.388 20 A HA 0.323 4.644 4.320 0.001 0.000 0.257 20 A C 0.286 177.868 177.584 -0.003 0.000 1.095 20 A CA -0.175 51.860 52.037 -0.003 0.000 0.791 20 A CB 0.006 19.005 19.000 -0.002 0.000 1.029 20 A HN 0.598 nan 8.150 nan 0.000 0.489 21 N N 0.171 118.868 118.700 -0.005 0.000 2.314 21 N HA 0.539 5.279 4.740 0.001 0.000 0.304 21 N C 0.077 175.584 175.510 -0.005 0.000 1.073 21 N CA -0.385 52.661 53.050 -0.005 0.000 0.822 21 N CB 1.973 40.455 38.487 -0.007 0.000 1.280 21 N HN 0.784 nan 8.380 nan 0.000 0.489 22 E N 0.056 120.253 120.200 -0.005 0.000 3.722 22 E HA 0.156 4.507 4.350 0.001 0.000 0.276 22 E C -1.246 175.349 176.600 -0.007 0.000 0.942 22 E CA -0.036 56.361 56.400 -0.005 0.000 1.088 22 E CB -0.010 29.688 29.700 -0.002 0.000 2.828 22 E HN 0.711 nan 8.360 nan 0.000 0.539 23 D N 1.714 122.110 120.400 -0.007 0.000 6.046 23 D HA -0.153 4.488 4.640 0.001 0.000 0.178 23 D C -2.291 173.999 176.300 -0.017 0.000 1.205 23 D CA 0.069 54.062 54.000 -0.010 0.000 0.863 23 D CB -1.213 39.580 40.800 -0.012 0.000 1.299 23 D HN -0.028 nan 8.370 nan 0.000 0.724 24 P HA 0.122 nan 4.420 nan 0.000 0.271 24 P C 0.365 177.645 177.300 -0.035 0.000 1.244 24 P CA -0.567 62.525 63.100 -0.012 0.000 0.793 24 P CB 0.475 32.180 31.700 0.008 0.000 0.984 25 V N -2.282 117.597 119.914 -0.058 0.000 3.295 25 V HA 0.470 4.590 4.120 0.001 0.000 0.308 25 V C -0.044 175.994 176.094 -0.093 0.000 1.068 25 V CA -0.417 61.801 62.300 -0.137 0.000 1.062 25 V CB 0.403 32.050 31.823 -0.295 0.000 1.162 25 V HN 0.413 nan 8.190 nan 0.000 0.456 26 E N -0.225 119.881 120.200 -0.157 0.000 2.302 26 E HA 0.430 4.781 4.350 0.001 0.000 0.263 26 E C -1.920 174.633 176.600 -0.078 0.000 0.897 26 E CA -0.430 55.945 56.400 -0.040 0.000 0.809 26 E CB 1.746 31.436 29.700 -0.018 0.000 1.270 26 E HN 0.691 nan 8.360 nan 0.000 0.410 27 Y N 2.655 122.968 120.300 0.021 0.000 2.304 27 Y HA 0.122 4.672 4.550 0.001 0.000 0.327 27 Y C -1.230 174.703 175.900 0.055 0.000 1.209 27 Y CA -1.807 56.340 58.100 0.077 0.000 1.299 27 Y CB 0.122 38.646 38.460 0.107 0.000 1.249 27 Y HN 0.458 nan 8.280 nan 0.000 0.519 28 P HA -0.310 nan 4.420 nan 0.000 0.208 28 P C 1.276 178.565 177.300 -0.019 0.000 1.189 28 P CA 2.500 65.571 63.100 -0.048 0.000 0.931 28 P CB -0.229 31.451 31.700 -0.034 0.000 0.783 29 A N 0.344 123.200 122.820 0.060 0.000 1.896 29 A HA -0.239 4.082 4.320 0.001 0.000 0.220 29 A C 1.525 179.289 177.584 0.299 0.000 1.206 29 A CA 2.463 54.660 52.037 0.267 0.000 0.647 29 A CB -1.990 17.394 19.000 0.641 0.000 0.828 29 A HN 0.179 nan 8.150 nan 0.000 0.455 30 D N -2.214 118.338 120.400 0.253 0.000 2.629 30 D HA 0.091 4.731 4.640 0.001 0.000 0.259 30 D C 0.426 176.850 176.300 0.207 0.000 1.305 30 D CA 0.862 54.978 54.000 0.193 0.000 0.937 30 D CB -0.294 40.600 40.800 0.157 0.000 1.055 30 D HN 0.736 nan 8.370 nan 0.000 0.471 31 Y N -1.956 118.350 120.300 0.010 0.000 2.449 31 Y HA 0.191 4.742 4.550 0.001 0.000 0.283 31 Y C 0.569 176.366 175.900 -0.171 0.000 1.079 31 Y CA -0.336 57.700 58.100 -0.107 0.000 1.099 31 Y CB -0.266 38.072 38.460 -0.203 0.000 1.354 31 Y HN -0.131 nan 8.280 nan 0.000 0.569 32 F N 2.038 122.027 119.950 0.066 0.000 2.802 32 F HA 0.249 4.776 4.527 0.001 0.000 0.302 32 F C 2.218 177.966 175.800 -0.086 0.000 1.211 32 F CA 0.776 58.727 58.000 -0.082 0.000 1.431 32 F CB -0.112 38.928 39.000 0.068 0.000 1.114 32 F HN 0.104 nan 8.300 nan 0.000 0.567 33 R N -0.225 120.294 120.500 0.032 0.000 2.254 33 R HA 0.021 4.361 4.340 0.001 0.000 0.195 33 R C 1.620 177.871 176.300 -0.082 0.000 0.957 33 R CA 0.493 56.600 56.100 0.012 0.000 1.024 33 R CB 0.274 30.594 30.300 0.035 0.000 0.952 33 R HN 0.193 nan 8.270 nan 0.000 0.484 34 K N -0.133 120.133 120.400 -0.224 0.000 2.558 34 K HA 0.085 4.406 4.320 0.001 0.000 0.191 34 K C 0.804 177.243 176.600 -0.268 0.000 1.085 34 K CA 0.309 56.436 56.287 -0.267 0.000 1.163 34 K CB -0.442 31.824 32.500 -0.389 0.000 1.559 34 K HN -0.073 nan 8.250 nan 0.000 0.466 35 S N 0.558 116.003 115.700 -0.426 0.000 2.596 35 S HA 0.036 4.506 4.470 0.001 0.000 0.260 35 S C 0.319 174.811 174.600 -0.179 0.000 1.336 35 S CA 0.235 58.255 58.200 -0.299 0.000 0.993 35 S CB 0.607 63.606 63.200 -0.335 0.000 0.923 35 S HN 0.297 nan 8.310 nan 0.000 0.567 36 K N 0.762 121.138 120.400 -0.041 0.000 2.706 36 K HA 0.283 4.603 4.320 0.001 0.000 0.203 36 K C -1.013 175.650 176.600 0.104 0.000 1.102 36 K CA -0.209 56.150 56.287 0.119 0.000 1.058 36 K CB 0.303 32.851 32.500 0.080 0.000 0.779 36 K HN 0.765 nan 8.250 nan 0.000 0.483 37 E N -0.102 120.112 120.200 0.023 0.000 2.375 37 E HA 0.227 4.577 4.350 0.001 0.000 0.280 37 E C -0.890 175.642 176.600 -0.113 0.000 0.972 37 E CA -1.140 55.242 56.400 -0.029 0.000 0.782 37 E CB 0.985 30.660 29.700 -0.042 0.000 1.229 37 E HN 0.097 nan 8.360 nan 0.000 0.439 38 I N -0.656 119.796 120.570 -0.196 0.000 2.291 38 I HA 0.398 4.568 4.170 0.001 0.000 0.290 38 I C -2.449 173.523 176.117 -0.241 0.000 1.050 38 I CA -2.329 58.807 61.300 -0.273 0.000 1.245 38 I CB 0.763 38.463 38.000 -0.500 0.000 1.405 38 I HN 0.232 nan 8.210 nan 0.000 0.478 39 P HA 0.129 nan 4.420 nan 0.000 0.279 39 P C -0.649 176.352 177.300 -0.498 0.000 1.318 39 P CA -0.048 62.839 63.100 -0.355 0.000 0.819 39 P CB 1.155 32.598 31.700 -0.428 0.000 0.927 40 L N 5.872 126.924 121.223 -0.285 0.000 2.302 40 L HA 0.242 4.582 4.340 0.001 0.000 0.285 40 L C -0.360 176.439 176.870 -0.119 0.000 1.090 40 L CA -0.986 53.746 54.840 -0.180 0.000 0.866 40 L CB -0.064 42.001 42.059 0.010 0.000 1.244 40 L HN 0.287 nan 8.230 nan 0.000 0.435 41 Y N 5.340 125.647 120.300 0.010 0.000 2.573 41 Y HA 0.180 4.730 4.550 0.001 0.000 0.346 41 Y C 0.675 176.564 175.900 -0.019 0.000 1.198 41 Y CA -0.678 57.415 58.100 -0.013 0.000 1.627 41 Y CB -0.494 37.956 38.460 -0.018 0.000 1.457 41 Y HN 0.348 nan 8.280 nan 0.000 0.483 42 I N 4.287 124.913 120.570 0.093 0.000 2.276 42 I HA 0.090 4.260 4.170 0.001 0.000 0.290 42 I C 0.246 176.329 176.117 -0.056 0.000 1.109 42 I CA -0.376 60.928 61.300 0.005 0.000 1.229 42 I CB -0.036 37.940 38.000 -0.040 0.000 1.452 42 I HN 0.552 nan 8.210 nan 0.000 0.497 43 N N 3.572 122.249 118.700 -0.039 0.000 2.188 43 N HA -0.044 4.696 4.740 0.001 0.000 0.253 43 N C 0.387 175.823 175.510 -0.124 0.000 1.260 43 N CA 0.390 53.392 53.050 -0.080 0.000 0.915 43 N CB -0.422 38.017 38.487 -0.080 0.000 0.976 43 N HN 0.432 nan 8.380 nan 0.000 0.424 44 T N 0.853 115.332 114.554 -0.124 0.000 2.294 44 T HA -0.117 4.233 4.350 0.001 0.000 0.612 44 T C -0.405 174.206 174.700 -0.147 0.000 0.952 44 T CA 0.649 62.667 62.100 -0.136 0.000 3.783 44 T CB -1.370 67.393 68.868 -0.175 0.000 1.025 44 T HN 0.356 nan 8.240 nan 0.000 0.240 45 T N 5.343 119.809 114.554 -0.147 0.000 2.929 45 T HA 0.355 4.706 4.350 0.001 0.000 0.331 45 T C 0.691 175.332 174.700 -0.099 0.000 1.120 45 T CA -1.024 60.976 62.100 -0.166 0.000 0.973 45 T CB 1.091 69.823 68.868 -0.226 0.000 1.036 45 T HN 0.245 nan 8.240 nan 0.000 0.502 46 K N 1.523 121.887 120.400 -0.059 0.000 4.447 46 K HA 0.558 4.879 4.320 0.001 0.000 0.186 46 K C 0.588 177.186 176.600 -0.005 0.000 1.136 46 K CA -0.564 55.716 56.287 -0.012 0.000 1.893 46 K CB -0.305 32.221 32.500 0.043 0.000 2.651 46 K HN 0.393 nan 8.250 nan 0.000 0.552 47 S N 0.126 115.839 115.700 0.022 0.000 2.526 47 S HA 0.321 4.791 4.470 0.001 0.000 0.293 47 S C 0.480 175.073 174.600 -0.011 0.000 1.092 47 S CA -0.606 57.592 58.200 -0.002 0.000 0.980 47 S CB 0.901 64.092 63.200 -0.014 0.000 1.048 47 S HN 0.314 nan 8.310 nan 0.000 0.483 48 L N 4.831 126.049 121.223 -0.008 0.000 2.005 48 L HA 0.089 4.430 4.340 0.001 0.000 0.207 48 L C 2.253 179.077 176.870 -0.078 0.000 1.072 48 L CA 2.208 57.047 54.840 -0.000 0.000 0.744 48 L CB -1.345 40.740 42.059 0.043 0.000 0.895 48 L HN 0.746 nan 8.230 nan 0.000 0.433 49 S N -0.192 115.459 115.700 -0.081 0.000 2.383 49 S HA -0.207 4.263 4.470 0.001 0.000 0.229 49 S C 1.576 176.048 174.600 -0.212 0.000 1.030 49 S CA 1.456 59.581 58.200 -0.125 0.000 1.002 49 S CB -0.544 62.602 63.200 -0.091 0.000 0.829 49 S HN 0.543 nan 8.310 nan 0.000 0.467 50 D N 1.308 121.578 120.400 -0.218 0.000 2.097 50 D HA -0.036 4.604 4.640 0.001 0.000 0.195 50 D C 1.894 177.819 176.300 -0.627 0.000 0.989 50 D CA 0.846 54.607 54.000 -0.399 0.000 0.827 50 D CB -0.317 40.348 40.800 -0.224 0.000 0.966 50 D HN 0.267 nan 8.370 nan 0.000 0.456 51 L N 0.129 121.180 121.223 -0.287 0.000 2.005 51 L HA -0.107 4.233 4.340 0.001 0.000 0.207 51 L C 2.537 179.197 176.870 -0.349 0.000 1.072 51 L CA 0.968 55.728 54.840 -0.134 0.000 0.744 51 L CB -0.380 41.695 42.059 0.027 0.000 0.895 51 L HN -0.015 nan 8.230 nan 0.000 0.433 52 R N 0.244 120.439 120.500 -0.508 0.000 2.153 52 R HA -0.222 4.118 4.340 0.001 0.000 0.252 52 R C 2.073 178.170 176.300 -0.338 0.000 1.158 52 R CA 1.832 57.564 56.100 -0.613 0.000 0.975 52 R CB -0.540 29.523 30.300 -0.394 0.000 0.871 52 R HN 0.463 nan 8.270 nan 0.000 0.450 53 G N -0.500 108.107 108.800 -0.321 0.000 2.424 53 G HA2 -0.252 3.709 3.960 0.001 0.000 0.214 53 G HA3 -0.252 3.709 3.960 0.001 0.000 0.214 53 G C 0.903 175.726 174.900 -0.127 0.000 1.202 53 G CA 0.661 45.620 45.100 -0.235 0.000 0.793 53 G HN 0.320 nan 8.290 nan 0.000 0.534 54 Y N 1.167 121.410 120.300 -0.095 0.000 2.181 54 Y HA -0.206 4.344 4.550 0.001 0.000 0.284 54 Y C 3.076 178.885 175.900 -0.153 0.000 1.179 54 Y CA 1.250 59.251 58.100 -0.166 0.000 1.179 54 Y CB -0.970 37.316 38.460 -0.291 0.000 0.973 54 Y HN 0.184 nan 8.280 nan 0.000 0.519 55 V N -3.483 116.456 119.914 0.041 0.000 2.575 55 V HA -0.141 3.980 4.120 0.001 0.000 0.242 55 V C 2.006 178.118 176.094 0.031 0.000 1.045 55 V CA 0.961 63.284 62.300 0.038 0.000 1.065 55 V CB -1.526 30.342 31.823 0.076 0.000 0.717 55 V HN 0.269 nan 8.190 nan 0.000 0.467 56 Y N 1.691 121.937 120.300 -0.090 0.000 2.069 56 Y HA -0.337 4.213 4.550 0.001 0.000 0.278 56 Y C 2.714 178.596 175.900 -0.030 0.000 1.175 56 Y CA 2.850 60.911 58.100 -0.065 0.000 1.134 56 Y CB -0.350 38.066 38.460 -0.074 0.000 0.965 56 Y HN 0.306 nan 8.280 nan 0.000 0.498 57 Q N -0.461 119.452 119.800 0.187 0.000 1.994 57 Q HA 0.008 4.349 4.340 0.001 0.000 0.198 57 Q C 2.624 178.632 176.000 0.013 0.000 0.976 57 Q CA 1.751 57.615 55.803 0.102 0.000 0.828 57 Q CB -1.086 27.725 28.738 0.122 0.000 0.894 57 Q HN 0.591 nan 8.270 nan 0.000 0.432 58 G N 0.568 109.382 108.800 0.025 0.000 2.606 58 G HA2 -0.304 3.657 3.960 0.001 0.000 0.223 58 G HA3 -0.304 3.657 3.960 0.001 0.000 0.223 58 G C 1.305 176.215 174.900 0.016 0.000 1.106 58 G CA 1.149 46.255 45.100 0.012 0.000 0.745 58 G HN 0.280 nan 8.290 nan 0.000 0.597 59 L N -0.138 121.078 121.223 -0.012 0.000 1.973 59 L HA 0.034 4.374 4.340 0.001 0.000 0.208 59 L C 1.454 178.279 176.870 -0.074 0.000 1.073 59 L CA 0.907 55.732 54.840 -0.026 0.000 0.746 59 L CB -0.283 41.728 42.059 -0.080 0.000 0.891 59 L HN 0.116 nan 8.230 nan 0.000 0.433 60 K N 1.595 121.915 120.400 -0.134 0.000 2.215 60 K HA -0.006 4.314 4.320 0.001 0.000 0.209 60 K C -0.374 176.209 176.600 -0.029 0.000 1.135 60 K CA 0.323 56.554 56.287 -0.093 0.000 1.245 60 K CB -0.796 31.644 32.500 -0.100 0.000 1.129 60 K HN 0.398 nan 8.250 nan 0.000 0.225 61 S N -2.164 113.529 115.700 -0.011 0.000 2.884 61 S HA 0.048 4.518 4.470 0.001 0.000 0.274 61 S C 0.141 174.756 174.600 0.025 0.000 0.782 61 S CA -0.762 57.445 58.200 0.012 0.000 0.854 61 S CB -0.244 62.964 63.200 0.013 0.000 1.076 61 S HN 0.389 nan 8.310 nan 0.000 0.525 62 G N 1.549 110.366 108.800 0.028 0.000 3.266 62 G HA2 0.401 4.362 3.960 0.001 0.000 0.238 62 G HA3 0.401 4.362 3.960 0.001 0.000 0.238 62 G C 0.005 174.930 174.900 0.042 0.000 1.076 62 G CA 0.212 45.333 45.100 0.035 0.000 1.804 62 G HN 1.604 nan 8.290 nan 0.000 0.600 63 N N -1.847 116.887 118.700 0.057 0.000 4.383 63 N HA 0.299 5.040 4.740 0.001 0.000 0.183 63 N C -1.788 173.768 175.510 0.078 0.000 1.040 63 N CA -0.687 52.402 53.050 0.064 0.000 1.126 63 N CB 1.140 39.651 38.487 0.039 0.000 1.593 63 N HN 0.194 nan 8.380 nan 0.000 0.856 64 V N 0.579 120.567 119.914 0.123 0.000 2.882 64 V HA 0.691 4.812 4.120 0.001 0.000 0.295 64 V C -0.867 175.317 176.094 0.150 0.000 1.273 64 V CA -0.543 61.825 62.300 0.114 0.000 0.949 64 V CB 1.993 33.916 31.823 0.166 0.000 1.071 64 V HN 0.948 nan 8.190 nan 0.000 0.432 65 S N 5.356 121.125 115.700 0.115 0.000 2.488 65 S HA 0.146 4.617 4.470 0.001 0.000 0.278 65 S C 1.136 175.800 174.600 0.107 0.000 1.259 65 S CA 0.280 58.576 58.200 0.159 0.000 1.061 65 S CB 0.532 63.905 63.200 0.289 0.000 0.910 65 S HN 0.991 nan 8.310 nan 0.000 0.491 66 I N 6.516 127.106 120.570 0.034 0.000 2.185 66 I HA -0.210 3.961 4.170 0.001 0.000 0.246 66 I C 1.398 177.434 176.117 -0.135 0.000 1.088 66 I CA 1.813 63.003 61.300 -0.184 0.000 1.347 66 I CB -0.357 37.546 38.000 -0.161 0.000 1.041 66 I HN 0.824 nan 8.210 nan 0.000 0.415 67 I N -0.154 120.390 120.570 -0.045 0.000 2.700 67 I HA -0.249 3.922 4.170 0.001 0.000 0.261 67 I C 2.205 178.260 176.117 -0.102 0.000 1.219 67 I CA 1.387 62.644 61.300 -0.073 0.000 1.463 67 I CB -0.953 36.993 38.000 -0.091 0.000 1.092 67 I HN 0.297 nan 8.210 nan 0.000 0.452 68 H N -0.636 118.405 119.070 -0.049 0.000 2.317 68 H HA -0.052 4.504 4.556 0.001 0.000 0.304 68 H C 2.385 177.728 175.328 0.026 0.000 1.067 68 H CA 1.813 57.863 56.048 0.002 0.000 1.352 68 H CB -0.344 29.432 29.762 0.024 0.000 1.398 68 H HN 0.143 nan 8.280 nan 0.000 0.510 69 V N 1.178 121.140 119.914 0.079 0.000 2.324 69 V HA -0.336 3.785 4.120 0.001 0.000 0.250 69 V C 1.551 177.638 176.094 -0.011 0.000 1.060 69 V CA 2.331 64.621 62.300 -0.016 0.000 1.042 69 V CB -0.460 31.139 31.823 -0.374 0.000 0.650 69 V HN 0.513 nan 8.190 nan 0.000 0.450 70 N N 0.316 118.991 118.700 -0.041 0.000 2.018 70 N HA -0.189 4.551 4.740 0.001 0.000 0.196 70 N C 1.975 177.518 175.510 0.054 0.000 1.043 70 N CA 2.034 55.097 53.050 0.023 0.000 0.856 70 N CB -0.364 38.134 38.487 0.018 0.000 1.042 70 N HN 0.565 nan 8.380 nan 0.000 0.423 71 S N 0.443 116.169 115.700 0.042 0.000 2.382 71 S HA -0.169 4.301 4.470 0.001 0.000 0.228 71 S C 1.710 176.401 174.600 0.151 0.000 1.027 71 S CA 0.777 59.002 58.200 0.042 0.000 0.991 71 S CB -0.592 62.595 63.200 -0.023 0.000 0.823 71 S HN 0.449 nan 8.310 nan 0.000 0.469 72 Y N 2.101 122.420 120.300 0.031 0.000 2.097 72 Y HA -0.203 4.347 4.550 0.001 0.000 0.282 72 Y C 2.044 177.963 175.900 0.032 0.000 1.152 72 Y CA 1.159 59.279 58.100 0.034 0.000 1.136 72 Y CB -0.260 38.216 38.460 0.026 0.000 0.975 72 Y HN 0.133 nan 8.280 nan 0.000 0.498 73 L N -0.672 120.460 121.223 -0.151 0.000 1.989 73 L HA -0.304 4.037 4.340 0.001 0.000 0.211 73 L C 2.449 179.290 176.870 -0.048 0.000 1.071 73 L CA 1.807 56.494 54.840 -0.254 0.000 0.749 73 L CB -1.037 40.937 42.059 -0.143 0.000 0.890 73 L HN 0.334 nan 8.230 nan 0.000 0.431 74 Y N 0.997 121.222 120.300 -0.126 0.000 2.132 74 Y HA -0.301 4.250 4.550 0.001 0.000 0.280 74 Y C 2.240 178.053 175.900 -0.145 0.000 1.193 74 Y CA 1.409 59.334 58.100 -0.291 0.000 1.157 74 Y CB -0.953 37.272 38.460 -0.392 0.000 0.966 74 Y HN 0.138 nan 8.280 nan 0.000 0.511 75 G N -0.455 108.484 108.800 0.231 0.000 2.679 75 G HA2 -0.340 3.620 3.960 0.001 0.000 0.217 75 G HA3 -0.340 3.620 3.960 0.001 0.000 0.217 75 G C 1.879 176.865 174.900 0.143 0.000 1.267 75 G CA 1.750 46.977 45.100 0.213 0.000 0.799 75 G HN 0.628 nan 8.290 nan 0.000 0.606 76 A N -0.125 122.739 122.820 0.073 0.000 2.019 76 A HA 0.203 4.524 4.320 0.001 0.000 0.219 76 A C 1.641 179.240 177.584 0.025 0.000 1.164 76 A CA 0.763 52.827 52.037 0.044 0.000 0.644 76 A CB -0.280 18.678 19.000 -0.069 0.000 0.805 76 A HN 0.365 nan 8.150 nan 0.000 0.449 77 L N -0.374 120.841 121.223 -0.013 0.000 2.657 77 L HA 0.295 4.636 4.340 0.001 0.000 0.239 77 L C -0.104 176.775 176.870 0.016 0.000 1.215 77 L CA -0.101 54.734 54.840 -0.009 0.000 1.161 77 L CB 0.235 42.265 42.059 -0.049 0.000 1.436 77 L HN 0.099 nan 8.230 nan 0.000 0.414 78 K N 0.074 120.479 120.400 0.009 0.000 2.706 78 K HA 0.059 4.380 4.320 0.001 0.000 0.203 78 K C -0.070 176.533 176.600 0.005 0.000 1.102 78 K CA -0.330 55.951 56.287 -0.010 0.000 1.058 78 K CB 0.415 32.922 32.500 0.011 0.000 0.779 78 K HN 0.307 nan 8.250 nan 0.000 0.483 79 D N 1.669 122.081 120.400 0.019 0.000 2.552 79 D HA -0.133 4.507 4.640 0.001 0.000 0.274 79 D C 0.778 177.058 176.300 -0.033 0.000 1.406 79 D CA 0.133 54.161 54.000 0.048 0.000 1.311 79 D CB 0.146 41.026 40.800 0.133 0.000 1.146 79 D HN 0.065 nan 8.370 nan 0.000 0.541 80 I N 1.410 121.979 120.570 -0.003 0.000 2.502 80 I HA -0.259 3.912 4.170 0.001 0.000 0.258 80 I C 1.163 177.295 176.117 0.026 0.000 1.172 80 I CA 0.644 61.940 61.300 -0.007 0.000 1.430 80 I CB -0.456 37.562 38.000 0.030 0.000 1.086 80 I HN 0.214 nan 8.210 nan 0.000 0.440 81 R N 1.513 122.060 120.500 0.078 0.000 3.924 81 R HA 0.144 4.484 4.340 0.001 0.000 0.279 81 R C 0.375 176.704 176.300 0.049 0.000 0.562 81 R CA 0.798 56.990 56.100 0.154 0.000 1.007 81 R CB -1.239 29.343 30.300 0.470 0.000 0.920 81 R HN 0.408 nan 8.270 nan 0.000 0.332 82 G N 2.584 111.319 108.800 -0.109 0.000 1.974 82 G HA2 0.125 4.085 3.960 0.001 0.000 0.303 82 G HA3 0.125 4.085 3.960 0.001 0.000 0.303 82 G C -1.161 173.581 174.900 -0.264 0.000 2.080 82 G CA -0.970 43.758 45.100 -0.619 0.000 0.896 82 G HN 0.202 nan 8.290 nan 0.000 0.514 83 K N 2.041 122.384 120.400 -0.094 0.000 2.257 83 K HA 0.340 4.661 4.320 0.001 0.000 0.270 83 K C 0.737 177.484 176.600 0.244 0.000 1.098 83 K CA -0.513 55.831 56.287 0.095 0.000 0.943 83 K CB 1.295 33.841 32.500 0.076 0.000 1.316 83 K HN 0.458 nan 8.250 nan 0.000 0.447 84 L N 4.816 126.219 121.223 0.300 0.000 2.583 84 L HA -0.053 4.288 4.340 0.001 0.000 0.280 84 L C 0.457 177.409 176.870 0.137 0.000 1.261 84 L CA 0.142 55.153 54.840 0.285 0.000 1.164 84 L CB -0.085 42.148 42.059 0.291 0.000 1.402 84 L HN 0.726 nan 8.230 nan 0.000 0.443 85 D N 2.966 123.425 120.400 0.099 0.000 2.644 85 D HA -0.013 4.628 4.640 0.001 0.000 0.252 85 D C 0.305 176.604 176.300 -0.002 0.000 1.254 85 D CA 0.229 54.255 54.000 0.044 0.000 0.884 85 D CB 0.474 41.296 40.800 0.036 0.000 1.034 85 D HN 0.506 nan 8.370 nan 0.000 0.473 86 K N -0.976 119.422 120.400 -0.003 0.000 1.833 86 K HA 0.192 4.513 4.320 0.001 0.000 0.253 86 K C -0.978 175.628 176.600 0.011 0.000 0.656 86 K CA -0.743 55.526 56.287 -0.029 0.000 0.463 86 K CB 0.815 33.251 32.500 -0.106 0.000 1.873 86 K HN -0.150 nan 8.250 nan 0.000 0.599 87 D N -1.324 119.077 120.400 0.002 0.000 2.712 87 D HA 0.481 5.122 4.640 0.001 0.000 0.252 87 D C -1.491 174.897 176.300 0.146 0.000 1.123 87 D CA 0.037 54.079 54.000 0.070 0.000 1.109 87 D CB 1.378 42.208 40.800 0.051 0.000 1.313 87 D HN 0.277 nan 8.370 nan 0.000 0.629 88 W N 0.935 122.210 121.300 -0.042 0.000 3.105 88 W HA 0.275 4.935 4.660 0.001 0.000 0.295 88 W C -1.391 175.092 176.519 -0.060 0.000 1.099 88 W CA -0.587 56.718 57.345 -0.067 0.000 1.184 88 W CB -0.142 29.277 29.460 -0.068 0.000 0.909 88 W HN 0.099 nan 8.180 nan 0.000 0.315 89 S N 1.188 117.027 115.700 0.232 0.000 2.837 89 S HA 0.850 5.321 4.470 0.001 0.000 0.314 89 S C -0.596 174.013 174.600 0.016 0.000 1.098 89 S CA -0.637 57.597 58.200 0.057 0.000 0.903 89 S CB 2.212 65.425 63.200 0.021 0.000 1.310 89 S HN 0.375 nan 8.310 nan 0.000 0.581 90 S N -0.442 115.220 115.700 -0.063 0.000 2.462 90 S HA 0.276 4.747 4.470 0.001 0.000 0.334 90 S C -1.029 173.514 174.600 -0.096 0.000 0.733 90 S CA -0.572 57.538 58.200 -0.151 0.000 0.766 90 S CB -1.131 62.005 63.200 -0.107 0.000 1.105 90 S HN 0.844 nan 8.310 nan 0.000 0.505 91 F N 2.527 122.394 119.950 -0.137 0.000 2.840 91 F HA -0.202 4.325 4.527 0.001 0.000 0.310 91 F C 1.616 177.284 175.800 -0.220 0.000 0.688 91 F CA 1.346 59.205 58.000 -0.236 0.000 1.286 91 F CB -1.393 37.232 39.000 -0.624 0.000 1.612 91 F HN 1.528 nan 8.300 nan 0.000 0.335 92 G N -0.631 108.153 108.800 -0.026 0.000 2.376 92 G HA2 -0.276 3.685 3.960 0.001 0.000 0.208 92 G HA3 -0.276 3.685 3.960 0.001 0.000 0.208 92 G C 0.041 174.929 174.900 -0.019 0.000 1.032 92 G CA -0.301 44.794 45.100 -0.008 0.000 0.641 92 G HN 0.237 nan 8.290 nan 0.000 0.503 93 I N 3.496 124.035 120.570 -0.052 0.000 2.662 93 I HA 0.220 4.390 4.170 0.001 0.000 0.285 93 I C 0.350 176.454 176.117 -0.022 0.000 1.161 93 I CA -0.510 60.776 61.300 -0.023 0.000 1.415 93 I CB 0.391 38.385 38.000 -0.010 0.000 1.385 93 I HN 0.202 nan 8.210 nan 0.000 0.552 94 N N 7.382 126.071 118.700 -0.018 0.000 2.493 94 N HA 0.430 5.170 4.740 0.001 0.000 0.275 94 N C 0.624 176.093 175.510 -0.068 0.000 1.186 94 N CA -0.284 52.752 53.050 -0.024 0.000 0.978 94 N CB 1.855 40.344 38.487 0.004 0.000 1.184 94 N HN 0.479 nan 8.380 nan 0.000 0.487 95 I N -1.385 119.131 120.570 -0.090 0.000 4.779 95 I HA 0.308 4.479 4.170 0.001 0.000 0.339 95 I C 0.691 176.804 176.117 -0.007 0.000 1.293 95 I CA -0.107 61.089 61.300 -0.172 0.000 1.324 95 I CB 0.925 38.548 38.000 -0.629 0.000 1.424 95 I HN 0.597 nan 8.210 nan 0.000 0.489 96 G N 1.164 110.016 108.800 0.087 0.000 2.340 96 G HA2 0.313 4.273 3.960 0.001 0.000 0.300 96 G HA3 0.313 4.273 3.960 0.001 0.000 0.300 96 G C -1.800 173.188 174.900 0.146 0.000 1.488 96 G CA -0.680 44.505 45.100 0.141 0.000 0.878 96 G HN -0.113 nan 8.290 nan 0.000 0.618 97 K N -0.463 120.007 120.400 0.118 0.000 2.307 97 K HA 0.840 5.160 4.320 0.001 0.000 0.239 97 K C 0.732 177.388 176.600 0.093 0.000 1.083 97 K CA -0.040 56.304 56.287 0.095 0.000 0.913 97 K CB 1.714 34.254 32.500 0.067 0.000 1.322 97 K HN 1.181 nan 8.250 nan 0.000 0.514 98 A N 0.353 123.213 122.820 0.068 0.000 2.587 98 A HA 0.315 4.635 4.320 0.001 0.000 0.235 98 A C 1.152 178.775 177.584 0.066 0.000 1.044 98 A CA 1.353 53.425 52.037 0.059 0.000 0.754 98 A CB -1.360 17.664 19.000 0.040 0.000 0.968 98 A HN 0.900 nan 8.150 nan 0.000 0.509 99 G N 1.570 110.413 108.800 0.070 0.000 2.674 99 G HA2 -0.316 3.645 3.960 0.001 0.000 0.236 99 G HA3 -0.316 3.645 3.960 0.001 0.000 0.236 99 G C 0.406 175.357 174.900 0.086 0.000 1.178 99 G CA 0.630 45.772 45.100 0.070 0.000 0.721 99 G HN 1.098 nan 8.290 nan 0.000 0.515 100 D N 1.778 122.233 120.400 0.091 0.000 3.041 100 D HA 0.108 4.748 4.640 0.001 0.000 0.207 100 D C 0.489 176.861 176.300 0.121 0.000 1.077 100 D CA 1.638 55.699 54.000 0.103 0.000 0.782 100 D CB 0.354 41.225 40.800 0.119 0.000 1.169 100 D HN 0.267 nan 8.370 nan 0.000 0.517 101 T N 2.613 117.229 114.554 0.102 0.000 2.902 101 T HA 0.691 5.042 4.350 0.001 0.000 0.283 101 T C 0.047 174.820 174.700 0.120 0.000 1.009 101 T CA -0.571 61.590 62.100 0.101 0.000 1.051 101 T CB 0.585 69.495 68.868 0.070 0.000 0.999 101 T HN 0.355 nan 8.240 nan 0.000 0.474 102 I N -0.316 120.342 120.570 0.147 0.000 2.908 102 I HA 0.794 4.964 4.170 0.001 0.000 0.300 102 I C -0.129 176.115 176.117 0.212 0.000 1.385 102 I CA -1.306 60.101 61.300 0.179 0.000 1.004 102 I CB 1.858 40.010 38.000 0.252 0.000 1.309 102 I HN 0.714 nan 8.210 nan 0.000 0.449 103 G N 2.401 111.266 108.800 0.109 0.000 2.597 103 G HA2 0.607 4.568 3.960 0.001 0.000 0.317 103 G HA3 0.607 4.568 3.960 0.001 0.000 0.317 103 G C 0.474 175.196 174.900 -0.297 0.000 1.230 103 G CA -0.958 44.082 45.100 -0.100 0.000 0.996 103 G HN 0.752 nan 8.290 nan 0.000 0.490 104 I N -0.954 119.095 120.570 -0.870 0.000 2.399 104 I HA -0.162 4.008 4.170 0.001 0.000 0.254 104 I C 1.243 176.937 176.117 -0.705 0.000 1.146 104 I CA 1.457 62.122 61.300 -1.058 0.000 1.412 104 I CB -0.119 37.080 38.000 -1.337 0.000 1.076 104 I HN 0.284 nan 8.210 nan 0.000 0.432 105 F N -0.116 119.643 119.950 -0.317 0.000 2.647 105 F HA 0.118 4.646 4.527 0.001 0.000 0.300 105 F C 0.864 176.569 175.800 -0.159 0.000 1.106 105 F CA -0.280 57.565 58.000 -0.259 0.000 1.313 105 F CB -0.025 38.743 39.000 -0.387 0.000 1.007 105 F HN -0.058 nan 8.300 nan 0.000 0.536 106 D N 1.442 121.841 120.400 -0.002 0.000 2.644 106 D HA 0.070 4.710 4.640 0.001 0.000 0.252 106 D C 0.230 176.499 176.300 -0.052 0.000 1.254 106 D CA 0.690 54.686 54.000 -0.006 0.000 0.884 106 D CB 0.084 40.887 40.800 0.005 0.000 1.034 106 D HN 0.251 nan 8.370 nan 0.000 0.473 107 L N -0.880 120.312 121.223 -0.051 0.000 3.025 107 L HA 0.122 4.462 4.340 0.001 0.000 0.307 107 L C -0.194 176.620 176.870 -0.093 0.000 1.303 107 L CA -0.450 54.322 54.840 -0.114 0.000 0.817 107 L CB 0.854 42.797 42.059 -0.193 0.000 1.227 107 L HN -0.221 nan 8.230 nan 0.000 0.571 108 V N -0.715 119.178 119.914 -0.035 0.000 5.851 108 V HA -0.209 3.911 4.120 0.001 0.000 0.335 108 V C 0.492 176.577 176.094 -0.014 0.000 0.546 108 V CA 0.838 63.118 62.300 -0.034 0.000 1.140 108 V CB -1.616 30.162 31.823 -0.076 0.000 1.294 108 V HN 0.638 nan 8.190 nan 0.000 0.532 109 S N 3.687 119.407 115.700 0.035 0.000 2.499 109 S HA 0.770 5.240 4.470 0.001 0.000 0.275 109 S C -0.104 174.526 174.600 0.050 0.000 1.257 109 S CA -0.412 57.824 58.200 0.060 0.000 1.050 109 S CB 0.567 63.851 63.200 0.139 0.000 0.937 109 S HN 0.531 nan 8.310 nan 0.000 0.490 110 L N 3.397 124.662 121.223 0.071 0.000 2.235 110 L HA 0.726 5.067 4.340 0.001 0.000 0.260 110 L C -0.216 176.735 176.870 0.136 0.000 1.025 110 L CA -1.137 53.781 54.840 0.131 0.000 0.836 110 L CB 1.834 44.057 42.059 0.273 0.000 1.395 110 L HN 0.545 nan 8.230 nan 0.000 0.443 111 K N -0.639 119.819 120.400 0.097 0.000 2.466 111 K HA 0.876 5.196 4.320 0.001 0.000 0.260 111 K C -1.193 175.368 176.600 -0.064 0.000 1.011 111 K CA -0.044 56.249 56.287 0.010 0.000 0.871 111 K CB 2.713 35.181 32.500 -0.053 0.000 1.404 111 K HN 0.770 nan 8.250 nan 0.000 0.450 112 A N 1.030 123.791 122.820 -0.099 0.000 5.274 112 A HA 0.362 4.683 4.320 0.001 0.000 0.127 112 A C -1.198 176.315 177.584 -0.119 0.000 1.033 112 A CA -0.776 51.170 52.037 -0.152 0.000 1.722 112 A CB -0.338 18.491 19.000 -0.285 0.000 2.569 112 A HN 0.529 nan 8.150 nan 0.000 1.155 113 L N 0.963 122.112 121.223 -0.124 0.000 2.489 113 L HA 0.074 4.415 4.340 0.001 0.000 0.285 113 L C 0.123 176.943 176.870 -0.084 0.000 1.259 113 L CA 0.134 54.915 54.840 -0.098 0.000 0.828 113 L CB -0.008 41.996 42.059 -0.091 0.000 1.094 113 L HN 0.626 nan 8.230 nan 0.000 0.524 114 D N 0.384 120.741 120.400 -0.072 0.000 2.349 114 D HA 0.087 4.727 4.640 0.001 0.000 0.214 114 D C 0.900 177.160 176.300 -0.067 0.000 1.063 114 D CA 0.213 54.172 54.000 -0.068 0.000 0.847 114 D CB 0.395 41.161 40.800 -0.057 0.000 0.933 114 D HN 0.676 nan 8.370 nan 0.000 0.513 115 G N 1.314 110.074 108.800 -0.066 0.000 2.360 115 G HA2 0.410 4.371 3.960 0.001 0.000 0.279 115 G HA3 0.410 4.371 3.960 0.001 0.000 0.279 115 G C 0.199 175.048 174.900 -0.084 0.000 1.189 115 G CA -0.174 44.889 45.100 -0.062 0.000 0.941 115 G HN 0.050 nan 8.290 nan 0.000 0.445 116 V N 1.673 121.538 119.914 -0.082 0.000 2.841 116 V HA 0.666 4.786 4.120 0.001 0.000 0.310 116 V C 0.566 176.622 176.094 -0.064 0.000 1.090 116 V CA -1.016 61.216 62.300 -0.112 0.000 0.930 116 V CB 1.437 33.178 31.823 -0.138 0.000 1.014 116 V HN 0.587 nan 8.190 nan 0.000 0.425 117 L N 1.150 122.364 121.223 -0.016 0.000 2.255 117 L HA 0.523 4.863 4.340 0.001 0.000 0.196 117 L C -1.245 175.560 176.870 -0.108 0.000 1.202 117 L CA -0.323 54.502 54.840 -0.025 0.000 0.819 117 L CB -1.736 40.330 42.059 0.010 0.000 1.006 117 L HN 0.465 nan 8.230 nan 0.000 0.480 118 P HA 0.195 nan 4.420 nan 0.000 0.277 118 P C -1.635 175.534 177.300 -0.218 0.000 1.271 118 P CA -0.293 62.644 63.100 -0.271 0.000 0.795 118 P CB 0.395 31.883 31.700 -0.354 0.000 1.101 119 D N -0.980 119.456 120.400 0.060 0.000 2.649 119 D HA 0.412 5.052 4.640 0.001 0.000 0.249 119 D C 0.735 177.197 176.300 0.270 0.000 1.112 119 D CA -0.450 53.643 54.000 0.155 0.000 0.850 119 D CB 1.587 42.428 40.800 0.068 0.000 1.399 119 D HN 0.573 nan 8.370 nan 0.000 0.503 120 G N 1.638 110.601 108.800 0.272 0.000 2.665 120 G HA2 -0.318 3.643 3.960 0.001 0.000 0.326 120 G HA3 -0.318 3.643 3.960 0.001 0.000 0.326 120 G C -0.010 174.912 174.900 0.036 0.000 1.231 120 G CA 0.515 45.696 45.100 0.135 0.000 0.992 120 G HN 0.723 nan 8.290 nan 0.000 0.549 121 V N 1.513 121.430 119.914 0.005 0.000 2.352 121 V HA 0.478 4.598 4.120 0.001 0.000 0.253 121 V C 1.107 177.187 176.094 -0.024 0.000 1.083 121 V CA 1.083 63.348 62.300 -0.058 0.000 0.993 121 V CB 0.997 32.798 31.823 -0.036 0.000 1.111 121 V HN 0.771 nan 8.190 nan 0.000 0.490 122 S N 4.292 119.940 115.700 -0.088 0.000 3.324 122 S HA 0.128 4.598 4.470 0.001 0.000 0.229 122 S C 0.062 174.647 174.600 -0.025 0.000 1.417 122 S CA -0.272 57.938 58.200 0.016 0.000 1.211 122 S CB -1.014 62.268 63.200 0.137 0.000 1.157 122 S HN 0.897 nan 8.310 nan 0.000 0.491 123 D N 0.529 120.910 120.400 -0.032 0.000 4.303 123 D HA -0.134 4.507 4.640 0.001 0.000 0.230 123 D C 0.592 176.843 176.300 -0.082 0.000 1.172 123 D CA 0.660 54.637 54.000 -0.039 0.000 1.001 123 D CB -0.893 39.901 40.800 -0.010 0.000 0.641 123 D HN 0.501 nan 8.370 nan 0.000 0.296 124 A N 2.368 125.141 122.820 -0.079 0.000 2.272 124 A HA -0.129 4.192 4.320 0.001 0.000 0.213 124 A C 2.152 179.669 177.584 -0.111 0.000 1.183 124 A CA 1.842 53.822 52.037 -0.096 0.000 0.719 124 A CB -0.308 18.650 19.000 -0.070 0.000 0.771 124 A HN 0.783 nan 8.150 nan 0.000 0.484 125 S N -0.101 115.529 115.700 -0.116 0.000 2.389 125 S HA -0.194 4.276 4.470 0.001 0.000 0.231 125 S C 1.237 175.725 174.600 -0.187 0.000 1.052 125 S CA 0.796 58.913 58.200 -0.138 0.000 1.053 125 S CB -0.425 62.690 63.200 -0.142 0.000 0.886 125 S HN 0.501 nan 8.310 nan 0.000 0.456 126 R N 2.429 122.777 120.500 -0.252 0.000 2.401 126 R HA 0.321 4.662 4.340 0.001 0.000 0.299 126 R C 0.523 176.735 176.300 -0.147 0.000 1.064 126 R CA 0.226 56.158 56.100 -0.280 0.000 1.000 126 R CB 0.400 30.483 30.300 -0.362 0.000 0.973 126 R HN 0.476 nan 8.270 nan 0.000 0.438 127 T N 0.083 114.579 114.554 -0.097 0.000 2.771 127 T HA 0.002 4.353 4.350 0.001 0.000 0.290 127 T C 1.153 175.859 174.700 0.009 0.000 1.005 127 T CA -0.148 61.931 62.100 -0.035 0.000 0.944 127 T CB 0.766 69.625 68.868 -0.015 0.000 1.147 127 T HN 0.522 nan 8.240 nan 0.000 0.534 128 S N 0.631 116.353 115.700 0.037 0.000 2.851 128 S HA 0.290 4.761 4.470 0.001 0.000 0.227 128 S C 0.737 175.420 174.600 0.138 0.000 0.958 128 S CA -0.077 58.169 58.200 0.077 0.000 0.990 128 S CB -1.236 62.004 63.200 0.067 0.000 0.790 128 S HN 0.793 nan 8.310 nan 0.000 0.509 129 A N 1.578 124.497 122.820 0.164 0.000 2.752 129 A HA 0.318 4.638 4.320 0.001 0.000 0.292 129 A C 0.662 178.505 177.584 0.431 0.000 1.597 129 A CA 0.004 52.217 52.037 0.294 0.000 1.241 129 A CB -0.309 18.851 19.000 0.266 0.000 1.061 129 A HN 0.625 nan 8.150 nan 0.000 0.576 130 D N 0.654 121.267 120.400 0.354 0.000 2.640 130 D HA -0.050 4.590 4.640 0.001 0.000 0.120 130 D C 0.687 177.132 176.300 0.241 0.000 1.354 130 D CA 0.249 54.400 54.000 0.251 0.000 1.528 130 D CB -0.480 40.443 40.800 0.205 0.000 1.963 130 D HN 0.263 nan 8.370 nan 0.000 0.191 131 D N -0.389 120.154 120.400 0.239 0.000 2.408 131 D HA -0.069 4.571 4.640 0.001 0.000 0.248 131 D C 0.939 177.461 176.300 0.370 0.000 1.122 131 D CA 0.851 55.008 54.000 0.260 0.000 0.964 131 D CB 0.186 41.121 40.800 0.224 0.000 0.884 131 D HN 0.022 nan 8.370 nan 0.000 0.524 132 K N -0.642 119.981 120.400 0.373 0.000 2.306 132 K HA 0.106 4.426 4.320 0.001 0.000 0.200 132 K C 1.534 178.436 176.600 0.504 0.000 1.083 132 K CA 0.563 57.080 56.287 0.384 0.000 0.959 132 K CB 0.069 32.786 32.500 0.363 0.000 0.994 132 K HN 0.430 nan 8.250 nan 0.000 0.492 133 W N -0.988 120.476 121.300 0.274 0.000 3.330 133 W HA 0.197 4.858 4.660 0.001 0.000 0.194 133 W C 0.985 177.675 176.519 0.286 0.000 1.041 133 W CA -0.263 57.243 57.345 0.269 0.000 1.399 133 W CB -0.555 29.004 29.460 0.165 0.000 0.694 133 W HN -0.242 nan 8.180 nan 0.000 0.832 134 L N 2.693 123.353 121.223 -0.938 0.000 2.046 134 L HA -0.048 4.293 4.340 0.001 0.000 0.208 134 L C -0.457 176.259 176.870 -0.257 0.000 1.077 134 L CA 2.257 56.605 54.840 -0.821 0.000 0.747 134 L CB -2.101 39.625 42.059 -0.555 0.000 0.896 134 L HN -0.162 nan 8.230 nan 0.000 0.432 135 P HA -0.193 nan 4.420 nan 0.000 0.215 135 P C 2.091 179.280 177.300 -0.184 0.000 1.153 135 P CA 1.203 64.070 63.100 -0.387 0.000 0.853 135 P CB -0.022 31.288 31.700 -0.651 0.000 0.788 136 L N -2.037 119.246 121.223 0.100 0.000 1.989 136 L HA -0.261 4.080 4.340 0.001 0.000 0.211 136 L C 2.491 179.532 176.870 0.285 0.000 1.071 136 L CA 1.806 56.868 54.840 0.371 0.000 0.749 136 L CB -0.930 41.491 42.059 0.605 0.000 0.890 136 L HN -0.089 nan 8.230 nan 0.000 0.431 137 Y N 0.437 120.812 120.300 0.126 0.000 2.014 137 Y HA -0.381 4.169 4.550 0.001 0.000 0.272 137 Y C 2.429 178.408 175.900 0.133 0.000 1.164 137 Y CA 2.419 60.581 58.100 0.103 0.000 1.114 137 Y CB -0.624 37.841 38.460 0.008 0.000 0.961 137 Y HN 0.134 nan 8.280 nan 0.000 0.489 138 L N -0.731 120.641 121.223 0.248 0.000 2.051 138 L HA -0.326 4.014 4.340 0.001 0.000 0.214 138 L C 2.431 179.499 176.870 0.330 0.000 1.076 138 L CA 1.711 56.710 54.840 0.264 0.000 0.758 138 L CB -0.710 41.405 42.059 0.094 0.000 0.890 138 L HN 0.333 nan 8.230 nan 0.000 0.433 139 L N -1.103 120.250 121.223 0.216 0.000 2.044 139 L HA -0.065 4.275 4.340 0.001 0.000 0.205 139 L C 2.728 179.798 176.870 0.333 0.000 1.075 139 L CA 1.286 56.278 54.840 0.252 0.000 0.747 139 L CB -1.227 40.916 42.059 0.140 0.000 0.903 139 L HN 0.268 nan 8.230 nan 0.000 0.435 140 G N 0.379 109.339 108.800 0.266 0.000 2.503 140 G HA2 -0.280 3.680 3.960 0.001 0.000 0.221 140 G HA3 -0.280 3.680 3.960 0.001 0.000 0.221 140 G C 1.651 176.673 174.900 0.204 0.000 1.131 140 G CA 0.956 46.217 45.100 0.268 0.000 0.756 140 G HN 0.246 nan 8.290 nan 0.000 0.572 141 L N -1.009 120.282 121.223 0.113 0.000 2.079 141 L HA -0.111 4.230 4.340 0.001 0.000 0.210 141 L C 2.505 179.620 176.870 0.408 0.000 1.081 141 L CA 1.349 56.241 54.840 0.086 0.000 0.752 141 L CB -0.457 41.522 42.059 -0.132 0.000 0.896 141 L HN 0.431 nan 8.230 nan 0.000 0.433 142 Y N 0.742 121.297 120.300 0.425 0.000 2.151 142 Y HA -0.388 4.162 4.550 0.001 0.000 0.284 142 Y C 2.908 178.973 175.900 0.275 0.000 1.166 142 Y CA 1.777 60.136 58.100 0.432 0.000 1.163 142 Y CB -0.037 38.650 38.460 0.378 0.000 0.974 142 Y HN 0.052 nan 8.280 nan 0.000 0.511 143 R N -0.075 120.449 120.500 0.040 0.000 2.070 143 R HA -0.154 4.186 4.340 0.001 0.000 0.233 143 R C 1.963 178.270 176.300 0.013 0.000 1.137 143 R CA 2.102 58.146 56.100 -0.093 0.000 0.945 143 R CB -0.543 29.770 30.300 0.021 0.000 0.845 143 R HN 0.336 nan 8.270 nan 0.000 0.430 144 V N 0.502 120.506 119.914 0.151 0.000 2.594 144 V HA -0.125 3.995 4.120 0.001 0.000 0.253 144 V C 2.335 178.541 176.094 0.187 0.000 1.069 144 V CA 1.781 64.204 62.300 0.205 0.000 1.082 144 V CB -0.972 31.022 31.823 0.284 0.000 0.680 144 V HN 0.644 nan 8.190 nan 0.000 0.469 145 G N 0.090 109.002 108.800 0.187 0.000 2.418 145 G HA2 -0.227 3.733 3.960 0.001 0.000 0.217 145 G HA3 -0.227 3.733 3.960 0.001 0.000 0.217 145 G C 1.762 176.669 174.900 0.011 0.000 1.158 145 G CA 0.483 45.622 45.100 0.065 0.000 0.771 145 G HN 0.435 nan 8.290 nan 0.000 0.545 146 R N -0.319 120.175 120.500 -0.011 0.000 2.189 146 R HA 0.039 4.380 4.340 0.001 0.000 0.218 146 R C 1.434 177.737 176.300 0.005 0.000 1.074 146 R CA 0.418 56.504 56.100 -0.023 0.000 0.991 146 R CB -0.330 29.910 30.300 -0.100 0.000 0.883 146 R HN 0.298 nan 8.270 nan 0.000 0.457 147 T N -0.460 114.113 114.554 0.032 0.000 2.726 147 T HA 0.002 4.352 4.350 0.001 0.000 0.294 147 T C 0.894 175.655 174.700 0.102 0.000 1.013 147 T CA -0.013 62.122 62.100 0.057 0.000 0.996 147 T CB 1.213 70.135 68.868 0.089 0.000 1.016 147 T HN 0.032 nan 8.240 nan 0.000 0.529 148 Q N -0.197 119.653 119.800 0.084 0.000 2.599 148 Q HA 0.296 4.636 4.340 0.001 0.000 0.229 148 Q C 0.192 176.287 176.000 0.158 0.000 0.800 148 Q CA 0.650 56.524 55.803 0.118 0.000 0.937 148 Q CB 0.464 29.226 28.738 0.041 0.000 1.285 148 Q HN 0.604 nan 8.270 nan 0.000 0.600 149 M N 0.418 119.850 119.600 -0.280 0.000 2.849 149 M HA 0.356 4.836 4.480 0.001 0.000 0.299 149 M C -1.904 173.237 176.300 -1.932 0.000 1.223 149 M CA -2.023 52.890 55.300 -0.644 0.000 0.856 149 M CB -0.405 32.027 32.600 -0.280 0.000 1.680 149 M HN -0.277 nan 8.290 nan 0.000 0.506 150 P HA -0.157 nan 4.420 nan 0.000 0.235 150 P C 0.844 177.867 177.300 -0.462 0.000 1.166 150 P CA 1.227 63.914 63.100 -0.689 0.000 0.760 150 P CB -0.249 31.378 31.700 -0.122 0.000 0.815 151 E N -0.867 118.991 120.200 -0.570 0.000 2.274 151 E HA -0.184 4.167 4.350 0.001 0.000 0.194 151 E C 1.304 177.821 176.600 -0.137 0.000 0.996 151 E CA 0.611 56.855 56.400 -0.261 0.000 0.840 151 E CB -0.187 29.390 29.700 -0.205 0.000 0.772 151 E HN 0.309 nan 8.360 nan 0.000 0.491 152 Y N -0.111 120.213 120.300 0.041 0.000 2.070 152 Y HA -0.091 4.459 4.550 0.001 0.000 0.280 152 Y C 2.178 178.123 175.900 0.075 0.000 1.148 152 Y CA 0.940 59.075 58.100 0.059 0.000 1.125 152 Y CB -1.034 37.456 38.460 0.050 0.000 0.975 152 Y HN -0.136 nan 8.280 nan 0.000 0.492 153 R N 0.593 121.387 120.500 0.489 0.000 2.280 153 R HA -0.016 4.325 4.340 0.001 0.000 0.207 153 R C 1.958 178.352 176.300 0.157 0.000 1.043 153 R CA 0.928 57.196 56.100 0.279 0.000 1.006 153 R CB -0.290 30.168 30.300 0.263 0.000 0.885 153 R HN 0.455 nan 8.270 nan 0.000 0.467 154 K N 0.142 120.611 120.400 0.114 0.000 2.067 154 K HA -0.004 4.317 4.320 0.001 0.000 0.203 154 K C 1.610 178.277 176.600 0.111 0.000 1.048 154 K CA 1.268 57.601 56.287 0.076 0.000 0.954 154 K CB 0.067 32.581 32.500 0.024 0.000 0.737 154 K HN -0.198 nan 8.250 nan 0.000 0.444 155 K N 0.430 120.904 120.400 0.123 0.000 2.103 155 K HA -0.041 4.279 4.320 0.001 0.000 0.207 155 K C 1.930 178.661 176.600 0.219 0.000 1.048 155 K CA 1.288 57.676 56.287 0.169 0.000 0.930 155 K CB -0.201 32.387 32.500 0.147 0.000 0.716 155 K HN 0.188 nan 8.250 nan 0.000 0.444 156 L N -0.259 121.078 121.223 0.189 0.000 2.022 156 L HA -0.077 4.264 4.340 0.001 0.000 0.204 156 L C 2.334 179.287 176.870 0.139 0.000 1.076 156 L CA 1.116 56.058 54.840 0.170 0.000 0.749 156 L CB -0.258 41.916 42.059 0.192 0.000 0.903 156 L HN 0.289 nan 8.230 nan 0.000 0.439 157 M N -0.185 119.486 119.600 0.118 0.000 2.116 157 M HA -0.332 4.148 4.480 0.001 0.000 0.255 157 M C 1.511 177.859 176.300 0.080 0.000 1.075 157 M CA 2.368 57.718 55.300 0.083 0.000 1.087 157 M CB -0.329 32.309 32.600 0.062 0.000 1.340 157 M HN 0.330 nan 8.290 nan 0.000 0.402 158 D N -0.538 119.923 120.400 0.100 0.000 2.137 158 D HA -0.010 4.631 4.640 0.001 0.000 0.202 158 D C 1.682 177.997 176.300 0.024 0.000 0.970 158 D CA 1.510 55.570 54.000 0.100 0.000 0.837 158 D CB -0.671 40.226 40.800 0.163 0.000 0.981 158 D HN 0.546 nan 8.370 nan 0.000 0.475 159 G N 0.630 109.440 108.800 0.016 0.000 3.186 159 G HA2 0.149 4.109 3.960 0.001 0.000 0.214 159 G HA3 0.149 4.109 3.960 0.001 0.000 0.214 159 G C 1.166 175.981 174.900 -0.142 0.000 1.222 159 G CA 0.291 45.183 45.100 -0.347 0.000 0.921 159 G HN 0.287 nan 8.290 nan 0.000 0.504 160 L N -2.760 118.465 121.223 0.004 0.000 2.902 160 L HA 0.316 4.656 4.340 0.001 0.000 0.254 160 L C 1.919 178.839 176.870 0.085 0.000 1.115 160 L CA 1.239 56.157 54.840 0.130 0.000 0.947 160 L CB -0.251 41.941 42.059 0.222 0.000 1.369 160 L HN -0.038 nan 8.230 nan 0.000 0.538 161 T N -3.944 110.630 114.554 0.033 0.000 3.148 161 T HA 0.097 4.447 4.350 0.001 0.000 0.253 161 T C 1.404 176.107 174.700 0.006 0.000 1.134 161 T CA 0.601 62.715 62.100 0.023 0.000 1.051 161 T CB -0.788 68.094 68.868 0.023 0.000 0.959 161 T HN 0.427 nan 8.240 nan 0.000 0.525 162 N N 0.792 119.476 118.700 -0.026 0.000 2.395 162 N HA -0.001 4.740 4.740 0.001 0.000 0.175 162 N C 1.477 177.014 175.510 0.045 0.000 1.029 162 N CA 0.627 53.652 53.050 -0.042 0.000 0.897 162 N CB 0.235 38.584 38.487 -0.231 0.000 0.991 162 N HN 0.448 nan 8.380 nan 0.000 0.441 163 Q N -0.234 119.634 119.800 0.112 0.000 2.339 163 Q HA 0.161 4.501 4.340 0.001 0.000 0.205 163 Q C 2.043 178.069 176.000 0.042 0.000 0.925 163 Q CA 0.294 56.210 55.803 0.188 0.000 0.898 163 Q CB -0.423 28.560 28.738 0.408 0.000 1.013 163 Q HN 0.235 nan 8.270 nan 0.000 0.504 164 C N 1.552 120.857 119.300 0.009 0.000 2.401 164 C HA -0.116 4.344 4.460 0.001 0.000 0.286 164 C C 1.279 176.251 174.990 -0.030 0.000 1.332 164 C CA 0.205 59.200 59.018 -0.037 0.000 1.795 164 C CB -0.997 26.733 27.740 -0.015 0.000 1.922 164 C HN 0.336 nan 8.230 nan 0.000 0.520 165 K N 0.803 121.201 120.400 -0.002 0.000 2.412 165 K HA 0.080 4.400 4.320 0.001 0.000 0.284 165 K C 0.874 177.471 176.600 -0.005 0.000 1.046 165 K CA 0.238 56.525 56.287 -0.001 0.000 0.999 165 K CB 0.203 32.709 32.500 0.009 0.000 0.941 165 K HN 0.190 nan 8.250 nan 0.000 0.474 166 M N 2.248 121.839 119.600 -0.016 0.000 2.896 166 M HA -0.257 4.224 4.480 0.001 0.000 0.178 166 M C -0.187 176.091 176.300 -0.037 0.000 0.649 166 M CA 1.420 56.711 55.300 -0.016 0.000 0.680 166 M CB -1.800 30.800 32.600 0.001 0.000 2.457 166 M HN 0.680 nan 8.290 nan 0.000 0.277 167 I N 0.031 120.556 120.570 -0.076 0.000 2.788 167 I HA 0.196 4.366 4.170 0.001 0.000 0.322 167 I C 0.411 176.377 176.117 -0.252 0.000 1.494 167 I CA -0.993 60.211 61.300 -0.161 0.000 0.814 167 I CB -0.077 37.790 38.000 -0.222 0.000 1.795 167 I HN 0.265 nan 8.210 nan 0.000 0.607 168 N N 1.964 120.564 118.700 -0.166 0.000 2.454 168 N HA 0.248 4.988 4.740 0.001 0.000 0.260 168 N C -0.397 175.006 175.510 -0.178 0.000 1.218 168 N CA 0.290 53.242 53.050 -0.162 0.000 0.904 168 N CB 1.843 40.279 38.487 -0.085 0.000 1.065 168 N HN 0.552 nan 8.380 nan 0.000 0.462 169 E N 0.285 120.369 120.200 -0.192 0.000 2.396 169 E HA 0.052 4.403 4.350 0.001 0.000 0.280 169 E C -1.385 175.175 176.600 -0.067 0.000 1.065 169 E CA -0.623 55.701 56.400 -0.126 0.000 0.831 169 E CB 1.637 31.250 29.700 -0.146 0.000 1.272 169 E HN 0.517 nan 8.360 nan 0.000 0.443 170 Q N 2.472 122.278 119.800 0.009 0.000 2.472 170 Q HA 0.254 4.595 4.340 0.001 0.000 0.227 170 Q C -0.545 175.596 176.000 0.234 0.000 1.156 170 Q CA 0.156 56.019 55.803 0.099 0.000 0.924 170 Q CB -0.295 28.491 28.738 0.080 0.000 1.354 170 Q HN 0.552 nan 8.270 nan 0.000 0.525 171 F N 0.805 120.760 119.950 0.008 0.000 2.183 171 F HA -0.347 4.181 4.527 0.001 0.000 0.318 171 F C 0.419 176.212 175.800 -0.011 0.000 0.763 171 F CA 1.204 59.233 58.000 0.049 0.000 0.912 171 F CB -0.319 38.716 39.000 0.058 0.000 4.135 171 F HN 0.526 nan 8.300 nan 0.000 0.137 172 E N -0.311 119.183 120.200 -1.177 0.000 3.072 172 E HA 0.202 4.553 4.350 0.001 0.000 0.281 172 E C -2.421 173.744 176.600 -0.725 0.000 1.161 172 E CA 0.353 56.294 56.400 -0.766 0.000 2.012 172 E CB 0.087 29.452 29.700 -0.558 0.000 2.263 172 E HN 0.452 nan 8.360 nan 0.000 1.016 173 P HA 0.121 nan 4.420 nan 0.000 0.336 173 P C 0.350 177.600 177.300 -0.082 0.000 1.435 173 P CA 0.717 63.630 63.100 -0.311 0.000 0.860 173 P CB 0.753 32.356 31.700 -0.161 0.000 2.095 174 L N -3.441 117.893 121.223 0.184 0.000 1.508 174 L HA 0.248 4.589 4.340 0.001 0.000 0.102 174 L C 0.781 177.789 176.870 0.230 0.000 1.464 174 L CA -0.131 54.877 54.840 0.279 0.000 1.110 174 L CB -1.277 40.868 42.059 0.144 0.000 2.263 174 L HN 0.045 nan 8.230 nan 0.000 0.455 175 V N 4.592 124.593 119.914 0.146 0.000 2.434 175 V HA 0.164 4.285 4.120 0.001 0.000 0.281 175 V C -1.123 175.034 176.094 0.105 0.000 1.005 175 V CA -0.758 61.596 62.300 0.091 0.000 1.089 175 V CB 0.458 32.308 31.823 0.045 0.000 0.978 175 V HN 0.238 nan 8.190 nan 0.000 0.474 176 P HA -0.167 nan 4.420 nan 0.000 0.205 176 P C 0.581 177.872 177.300 -0.015 0.000 1.046 176 P CA 1.904 65.019 63.100 0.025 0.000 0.968 176 P CB 0.330 31.991 31.700 -0.065 0.000 0.753 177 E N -5.001 115.113 120.200 -0.144 0.000 2.920 177 E HA 0.394 4.744 4.350 0.001 0.000 0.103 177 E C -0.197 176.277 176.600 -0.211 0.000 1.669 177 E CA 0.159 56.433 56.400 -0.210 0.000 0.977 177 E CB 0.221 29.760 29.700 -0.269 0.000 1.816 177 E HN 0.231 nan 8.360 nan 0.000 0.671 178 G N 0.546 109.209 108.800 -0.229 0.000 2.205 178 G HA2 -0.178 3.782 3.960 0.001 0.000 0.180 178 G HA3 -0.178 3.782 3.960 0.001 0.000 0.180 178 G C -0.249 174.578 174.900 -0.122 0.000 1.004 178 G CA 0.163 45.172 45.100 -0.151 0.000 0.670 178 G HN 0.346 nan 8.290 nan 0.000 0.496 179 R N -0.665 119.739 120.500 -0.159 0.000 3.125 179 R HA -0.162 4.178 4.340 0.001 0.000 0.258 179 R C 0.458 176.651 176.300 -0.179 0.000 0.968 179 R CA 1.372 57.378 56.100 -0.157 0.000 0.656 179 R CB -1.505 28.751 30.300 -0.074 0.000 1.251 179 R HN 0.672 nan 8.270 nan 0.000 0.428 180 D N -0.995 119.244 120.400 -0.268 0.000 2.315 180 D HA 0.032 4.672 4.640 0.001 0.000 0.272 180 D C 1.122 177.248 176.300 -0.291 0.000 1.238 180 D CA 0.387 54.253 54.000 -0.224 0.000 1.160 180 D CB -0.122 40.587 40.800 -0.151 0.000 1.780 180 D HN 0.075 nan 8.370 nan 0.000 0.484 181 I N 0.919 121.250 120.570 -0.398 0.000 2.072 181 I HA -0.035 4.136 4.170 0.001 0.000 0.235 181 I C 1.909 177.841 176.117 -0.307 0.000 1.058 181 I CA 1.655 62.790 61.300 -0.276 0.000 1.320 181 I CB -0.881 37.054 38.000 -0.108 0.000 1.047 181 I HN 0.254 nan 8.210 nan 0.000 0.397 182 F N -0.940 118.726 119.950 -0.473 0.000 2.661 182 F HA 0.426 4.954 4.527 0.001 0.000 0.306 182 F C 0.811 176.117 175.800 -0.824 0.000 1.094 182 F CA -0.621 56.744 58.000 -1.058 0.000 1.254 182 F CB -1.053 37.062 39.000 -1.476 0.000 1.040 182 F HN -0.086 nan 8.300 nan 0.000 0.562 183 D N 0.942 120.833 120.400 -0.847 0.000 2.378 183 D HA -0.041 4.599 4.640 0.001 0.000 0.227 183 D C 2.116 178.317 176.300 -0.165 0.000 1.012 183 D CA 0.593 54.313 54.000 -0.466 0.000 0.905 183 D CB 0.083 40.615 40.800 -0.447 0.000 0.895 183 D HN 0.309 nan 8.370 nan 0.000 0.532 184 V N -0.384 119.442 119.914 -0.146 0.000 2.535 184 V HA -0.132 3.988 4.120 0.001 0.000 0.246 184 V C 1.821 178.037 176.094 0.204 0.000 1.045 184 V CA 0.587 62.910 62.300 0.039 0.000 1.058 184 V CB -0.613 31.252 31.823 0.071 0.000 0.689 184 V HN 0.259 nan 8.190 nan 0.000 0.461 185 W N 1.646 122.935 121.300 -0.018 0.000 2.292 185 W HA -0.194 4.467 4.660 0.001 0.000 0.304 185 W C 2.547 179.125 176.519 0.098 0.000 1.228 185 W CA 1.490 58.745 57.345 -0.149 0.000 1.241 185 W CB -1.748 27.455 29.460 -0.429 0.000 1.142 185 W HN 0.355 nan 8.180 nan 0.000 0.520 186 G N -0.203 108.879 108.800 0.469 0.000 2.469 186 G HA2 -0.342 3.619 3.960 0.001 0.000 0.219 186 G HA3 -0.342 3.619 3.960 0.001 0.000 0.219 186 G C 1.356 176.419 174.900 0.272 0.000 1.150 186 G CA 1.256 46.617 45.100 0.435 0.000 0.763 186 G HN 0.383 nan 8.290 nan 0.000 0.561 187 N N 0.288 119.113 118.700 0.208 0.000 2.571 187 N HA 0.009 4.749 4.740 0.001 0.000 0.189 187 N C 0.015 175.605 175.510 0.134 0.000 1.154 187 N CA -0.016 53.120 53.050 0.144 0.000 0.907 187 N CB 0.168 38.719 38.487 0.107 0.000 0.977 187 N HN 0.172 nan 8.380 nan 0.000 0.449 188 D N -0.122 120.379 120.400 0.168 0.000 2.411 188 D HA 0.005 4.645 4.640 0.001 0.000 0.225 188 D C 0.782 177.164 176.300 0.136 0.000 1.156 188 D CA -0.034 54.050 54.000 0.139 0.000 0.874 188 D CB 1.072 41.940 40.800 0.113 0.000 1.034 188 D HN 0.064 nan 8.370 nan 0.000 0.502 189 S N 4.160 119.918 115.700 0.097 0.000 2.389 189 S HA -0.231 4.240 4.470 0.001 0.000 0.231 189 S C 1.388 176.022 174.600 0.057 0.000 1.052 189 S CA 1.419 59.660 58.200 0.069 0.000 1.053 189 S CB 0.004 63.244 63.200 0.066 0.000 0.886 189 S HN 0.531 nan 8.310 nan 0.000 0.456 190 N N -0.606 118.142 118.700 0.080 0.000 2.416 190 N HA 0.018 4.758 4.740 0.001 0.000 0.177 190 N C 1.367 176.929 175.510 0.086 0.000 1.036 190 N CA 0.981 54.072 53.050 0.069 0.000 0.901 190 N CB -0.451 38.089 38.487 0.089 0.000 0.976 190 N HN 0.711 nan 8.380 nan 0.000 0.444 191 Y N 2.008 122.278 120.300 -0.050 0.000 2.130 191 Y HA -0.219 4.331 4.550 0.001 0.000 0.287 191 Y C 2.732 178.542 175.900 -0.151 0.000 1.124 191 Y CA 2.149 60.187 58.100 -0.103 0.000 1.118 191 Y CB -0.530 37.858 38.460 -0.119 0.000 0.994 191 Y HN 0.107 nan 8.280 nan 0.000 0.497 192 T N -1.100 113.316 114.554 -0.229 0.000 2.624 192 T HA -0.335 4.015 4.350 0.001 0.000 0.268 192 T C 1.814 176.323 174.700 -0.318 0.000 1.041 192 T CA 2.119 63.970 62.100 -0.415 0.000 1.159 192 T CB -0.696 68.049 68.868 -0.204 0.000 0.863 192 T HN 0.285 nan 8.240 nan 0.000 0.434 193 K N 0.524 120.860 120.400 -0.108 0.000 2.228 193 K HA -0.028 4.292 4.320 0.001 0.000 0.205 193 K C 2.108 178.734 176.600 0.044 0.000 1.045 193 K CA 1.597 57.926 56.287 0.070 0.000 0.931 193 K CB -0.401 32.157 32.500 0.098 0.000 0.727 193 K HN 0.573 nan 8.250 nan 0.000 0.458 194 I N -0.599 119.902 120.570 -0.115 0.000 2.296 194 I HA -0.198 3.973 4.170 0.001 0.000 0.242 194 I C 2.157 178.096 176.117 -0.296 0.000 1.087 194 I CA 0.638 61.857 61.300 -0.135 0.000 1.393 194 I CB -0.349 37.605 38.000 -0.076 0.000 1.093 194 I HN 0.017 nan 8.210 nan 0.000 0.421 195 V N 0.396 120.040 119.914 -0.450 0.000 2.392 195 V HA -0.267 3.853 4.120 0.001 0.000 0.249 195 V C 2.539 178.425 176.094 -0.348 0.000 1.059 195 V CA 1.936 64.004 62.300 -0.387 0.000 1.051 195 V CB -1.279 30.257 31.823 -0.478 0.000 0.658 195 V HN 0.332 nan 8.190 nan 0.000 0.455 196 A N 0.600 123.127 122.820 -0.488 0.000 1.902 196 A HA 0.106 4.426 4.320 0.001 0.000 0.217 196 A C 2.538 179.725 177.584 -0.662 0.000 1.181 196 A CA 2.412 53.936 52.037 -0.856 0.000 0.623 196 A CB -1.132 16.925 19.000 -1.571 0.000 0.818 196 A HN 1.063 nan 8.150 nan 0.000 0.443 197 A N -0.496 122.211 122.820 -0.189 0.000 1.898 197 A HA 0.037 4.357 4.320 0.001 0.000 0.216 197 A C 2.232 179.658 177.584 -0.264 0.000 1.181 197 A CA 1.724 53.716 52.037 -0.075 0.000 0.620 197 A CB -0.933 17.932 19.000 -0.225 0.000 0.819 197 A HN 0.365 nan 8.150 nan 0.000 0.442 198 V N 0.462 120.172 119.914 -0.339 0.000 2.233 198 V HA -0.299 3.822 4.120 0.001 0.000 0.247 198 V C 2.356 178.408 176.094 -0.070 0.000 1.050 198 V CA 2.559 64.688 62.300 -0.286 0.000 1.010 198 V CB -0.972 30.752 31.823 -0.165 0.000 0.637 198 V HN 0.661 nan 8.190 nan 0.000 0.444 199 D N -0.501 119.876 120.400 -0.038 0.000 2.126 199 D HA -0.280 4.360 4.640 0.001 0.000 0.190 199 D C 2.165 178.523 176.300 0.096 0.000 1.001 199 D CA 2.223 56.274 54.000 0.085 0.000 0.841 199 D CB -0.216 40.604 40.800 0.034 0.000 0.949 199 D HN 0.376 nan 8.370 nan 0.000 0.446 200 M N -1.142 118.355 119.600 -0.172 0.000 2.213 200 M HA -0.118 4.362 4.480 0.001 0.000 0.263 200 M C 1.760 178.195 176.300 0.226 0.000 1.062 200 M CA 1.138 56.438 55.300 0.000 0.000 1.105 200 M CB -0.140 32.380 32.600 -0.134 0.000 1.385 200 M HN 0.151 nan 8.290 nan 0.000 0.417 201 F N 0.240 120.190 119.950 0.001 0.000 2.098 201 F HA -0.085 4.443 4.527 0.001 0.000 0.294 201 F C 1.314 177.204 175.800 0.149 0.000 1.107 201 F CA 1.693 59.721 58.000 0.045 0.000 1.234 201 F CB -0.350 38.465 39.000 -0.307 0.000 1.002 201 F HN 0.043 nan 8.300 nan 0.000 0.472 202 F N -1.131 119.057 119.950 0.397 0.000 2.802 202 F HA -0.051 4.477 4.527 0.001 0.000 0.300 202 F C 2.093 177.980 175.800 0.146 0.000 1.168 202 F CA 0.524 58.691 58.000 0.278 0.000 1.433 202 F CB -0.453 38.737 39.000 0.318 0.000 1.115 202 F HN 0.174 nan 8.300 nan 0.000 0.582 203 H N -0.110 119.070 119.070 0.183 0.000 2.384 203 H HA -0.123 4.434 4.556 0.001 0.000 0.300 203 H C 2.244 177.498 175.328 -0.123 0.000 1.057 203 H CA 1.389 57.480 56.048 0.072 0.000 1.370 203 H CB 0.146 29.973 29.762 0.108 0.000 1.417 203 H HN 0.130 nan 8.280 nan 0.000 0.527 204 M N -0.052 119.428 119.600 -0.199 0.000 2.132 204 M HA 0.005 4.486 4.480 0.001 0.000 0.263 204 M C -0.095 175.690 176.300 -0.858 0.000 1.065 204 M CA 1.495 56.341 55.300 -0.756 0.000 1.122 204 M CB -0.010 31.774 32.600 -1.359 0.000 1.365 204 M HN 0.189 nan 8.290 nan 0.000 0.411 205 F N 0.395 120.219 119.950 -0.211 0.000 2.732 205 F HA 0.373 4.901 4.527 0.001 0.000 0.312 205 F C 1.020 176.848 175.800 0.046 0.000 1.240 205 F CA -0.521 57.421 58.000 -0.096 0.000 1.211 205 F CB -0.713 38.217 39.000 -0.117 0.000 1.331 205 F HN 0.027 nan 8.300 nan 0.000 0.537 206 K N 0.245 120.674 120.400 0.049 0.000 2.304 206 K HA -0.236 4.084 4.320 0.001 0.000 0.204 206 K C 1.833 178.476 176.600 0.073 0.000 1.044 206 K CA 1.352 57.660 56.287 0.035 0.000 0.932 206 K CB 0.050 32.498 32.500 -0.086 0.000 0.735 206 K HN 0.433 nan 8.250 nan 0.000 0.468 207 K N -0.176 120.291 120.400 0.111 0.000 2.128 207 K HA -0.031 4.289 4.320 0.001 0.000 0.202 207 K C 0.781 177.438 176.600 0.094 0.000 1.050 207 K CA -0.018 56.317 56.287 0.080 0.000 0.966 207 K CB -0.139 32.401 32.500 0.067 0.000 0.759 207 K HN 0.251 nan 8.250 nan 0.000 0.454 208 H N 2.541 121.662 119.070 0.085 0.000 3.187 208 H HA -0.141 4.415 4.556 0.001 0.000 0.311 208 H C 0.699 175.989 175.328 -0.062 0.000 0.986 208 H CA 1.330 57.417 56.048 0.065 0.000 1.323 208 H CB 0.776 30.681 29.762 0.238 0.000 1.220 208 H HN 0.334 nan 8.280 nan 0.000 0.591 209 E N 2.592 122.523 120.200 -0.448 0.000 2.130 209 E HA -0.165 4.185 4.350 0.001 0.000 0.196 209 E C 1.988 178.485 176.600 -0.172 0.000 0.998 209 E CA 1.767 58.007 56.400 -0.267 0.000 0.806 209 E CB -0.360 29.165 29.700 -0.291 0.000 0.738 209 E HN 0.431 nan 8.360 nan 0.000 0.459 210 C N 0.800 120.141 119.300 0.069 0.000 2.618 210 C HA 0.370 4.831 4.460 0.001 0.000 0.264 210 C C 2.554 177.029 174.990 -0.858 0.000 1.334 210 C CA 0.038 58.889 59.018 -0.278 0.000 1.731 210 C CB -1.061 26.796 27.740 0.195 0.000 1.852 210 C HN 0.610 nan 8.230 nan 0.000 0.566 211 A N 1.443 123.742 122.820 -0.869 0.000 2.272 211 A HA -0.119 4.201 4.320 0.001 0.000 0.213 211 A C 2.094 179.394 177.584 -0.474 0.000 1.183 211 A CA 1.720 53.056 52.037 -1.168 0.000 0.719 211 A CB -0.490 18.285 19.000 -0.375 0.000 0.771 211 A HN 0.718 nan 8.150 nan 0.000 0.484 212 S N -1.418 114.052 115.700 -0.383 0.000 2.555 212 S HA 0.016 4.486 4.470 0.001 0.000 0.230 212 S C 1.308 175.918 174.600 0.016 0.000 0.978 212 S CA 0.303 58.415 58.200 -0.147 0.000 0.934 212 S CB -0.862 62.242 63.200 -0.161 0.000 0.766 212 S HN 0.562 nan 8.310 nan 0.000 0.533 213 F N 1.998 121.948 119.950 0.000 0.000 2.641 213 F HA 0.111 4.638 4.527 0.001 0.000 0.298 213 F C 2.503 178.449 175.800 0.244 0.000 1.146 213 F CA 0.024 58.121 58.000 0.162 0.000 1.464 213 F CB -0.053 39.108 39.000 0.269 0.000 1.101 213 F HN 0.154 nan 8.300 nan 0.000 0.585 214 R N -0.905 119.830 120.500 0.393 0.000 2.307 214 R HA -0.137 4.203 4.340 0.001 0.000 0.199 214 R C 1.685 178.156 176.300 0.284 0.000 1.000 214 R CA 0.310 56.612 56.100 0.337 0.000 1.023 214 R CB -0.568 29.905 30.300 0.288 0.000 0.908 214 R HN 0.414 nan 8.270 nan 0.000 0.473 215 Y N 0.858 121.277 120.300 0.198 0.000 2.181 215 Y HA -0.265 4.286 4.550 0.001 0.000 0.284 215 Y C 1.889 177.877 175.900 0.147 0.000 1.179 215 Y CA 1.940 60.133 58.100 0.156 0.000 1.179 215 Y CB -0.077 38.474 38.460 0.152 0.000 0.973 215 Y HN 0.033 nan 8.280 nan 0.000 0.519 216 G N -2.837 106.166 108.800 0.339 0.000 3.228 216 G HA2 0.008 3.969 3.960 0.001 0.000 0.245 216 G HA3 0.008 3.969 3.960 0.001 0.000 0.245 216 G C 1.109 176.144 174.900 0.225 0.000 1.051 216 G CA 0.468 45.709 45.100 0.235 0.000 0.809 216 G HN 0.320 nan 8.290 nan 0.000 0.531 217 T N 0.369 115.064 114.554 0.235 0.000 3.081 217 T HA 0.205 4.556 4.350 0.001 0.000 0.250 217 T C 1.970 176.791 174.700 0.202 0.000 1.100 217 T CA -0.035 62.205 62.100 0.233 0.000 1.038 217 T CB -0.028 68.959 68.868 0.199 0.000 0.962 217 T HN 0.272 nan 8.240 nan 0.000 0.516 218 I N 1.477 122.138 120.570 0.153 0.000 2.617 218 I HA -0.007 4.163 4.170 0.001 0.000 0.256 218 I C 1.772 177.957 176.117 0.113 0.000 1.167 218 I CA 0.858 62.243 61.300 0.142 0.000 1.469 218 I CB 0.216 38.271 38.000 0.091 0.000 1.098 218 I HN 0.115 nan 8.210 nan 0.000 0.436 219 V N -1.835 118.113 119.914 0.057 0.000 3.570 219 V HA 0.015 4.136 4.120 0.001 0.000 0.293 219 V C 1.584 177.723 176.094 0.074 0.000 1.237 219 V CA 1.196 63.509 62.300 0.022 0.000 1.226 219 V CB -0.685 31.095 31.823 -0.071 0.000 1.028 219 V HN 0.362 nan 8.190 nan 0.000 0.430 220 S N 0.304 116.105 115.700 0.168 0.000 2.497 220 S HA 0.201 4.671 4.470 0.001 0.000 0.221 220 S C 1.267 175.945 174.600 0.131 0.000 1.037 220 S CA -0.323 58.009 58.200 0.219 0.000 0.920 220 S CB -0.125 63.241 63.200 0.277 0.000 0.800 220 S HN 0.748 nan 8.310 nan 0.000 0.505 221 R N 0.458 121.010 120.500 0.086 0.000 2.296 221 R HA 0.181 4.521 4.340 0.001 0.000 0.323 221 R C -0.777 175.424 176.300 -0.166 0.000 1.067 221 R CA 0.158 56.063 56.100 -0.324 0.000 0.946 221 R CB -0.548 29.661 30.300 -0.152 0.000 0.991 221 R HN 0.420 nan 8.270 nan 0.000 0.448 222 F N 1.162 120.946 119.950 -0.276 0.000 3.080 222 F HA -0.287 4.240 4.527 0.001 0.000 0.292 222 F C 0.403 176.160 175.800 -0.071 0.000 0.891 222 F CA 0.814 58.717 58.000 -0.161 0.000 1.086 222 F CB -0.919 38.004 39.000 -0.129 0.000 1.095 222 F HN 0.575 nan 8.300 nan 0.000 0.633 223 K N 1.377 121.799 120.400 0.038 0.000 2.412 223 K HA 0.149 4.469 4.320 0.001 0.000 0.281 223 K C 0.567 177.209 176.600 0.070 0.000 1.027 223 K CA 0.561 56.885 56.287 0.062 0.000 0.989 223 K CB 0.356 32.895 32.500 0.064 0.000 0.935 223 K HN 0.287 nan 8.250 nan 0.000 0.475 224 D N 2.091 122.535 120.400 0.074 0.000 2.947 224 D HA -0.154 4.486 4.640 0.001 0.000 0.224 224 D C -0.940 175.431 176.300 0.118 0.000 1.132 224 D CA 0.756 54.799 54.000 0.072 0.000 0.801 224 D CB -1.675 39.159 40.800 0.056 0.000 1.097 224 D HN 0.482 nan 8.370 nan 0.000 0.431 225 C N -0.047 119.339 119.300 0.143 0.000 2.751 225 C HA 0.687 5.147 4.460 0.001 0.000 0.248 225 C C 2.082 177.158 174.990 0.143 0.000 1.710 225 C CA -0.154 58.982 59.018 0.196 0.000 1.676 225 C CB -0.530 27.367 27.740 0.262 0.000 3.106 225 C HN 0.571 nan 8.230 nan 0.000 0.502 226 A N 1.578 124.465 122.820 0.113 0.000 1.841 226 A HA 0.041 4.362 4.320 0.001 0.000 0.216 226 A C 2.386 180.109 177.584 0.231 0.000 1.199 226 A CA 2.224 54.334 52.037 0.121 0.000 0.621 226 A CB -1.004 18.007 19.000 0.018 0.000 0.835 226 A HN 0.703 nan 8.150 nan 0.000 0.445 227 A N -0.454 122.526 122.820 0.267 0.000 1.884 227 A HA -0.188 4.133 4.320 0.001 0.000 0.219 227 A C 2.127 179.888 177.584 0.295 0.000 1.197 227 A CA 1.781 54.069 52.037 0.419 0.000 0.637 227 A CB -0.869 18.304 19.000 0.289 0.000 0.827 227 A HN 0.620 nan 8.150 nan 0.000 0.450 228 L N -1.345 119.975 121.223 0.162 0.000 2.357 228 L HA -0.224 4.116 4.340 0.001 0.000 0.220 228 L C 2.225 179.181 176.870 0.143 0.000 1.123 228 L CA 2.089 57.003 54.840 0.124 0.000 0.782 228 L CB -0.624 41.504 42.059 0.116 0.000 0.910 228 L HN 0.492 nan 8.230 nan 0.000 0.442 229 A N -1.727 121.178 122.820 0.143 0.000 2.192 229 A HA -0.002 4.319 4.320 0.001 0.000 0.208 229 A C 1.936 179.624 177.584 0.173 0.000 1.220 229 A CA 0.654 52.731 52.037 0.066 0.000 0.900 229 A CB -0.231 18.741 19.000 -0.046 0.000 0.937 229 A HN 0.461 nan 8.150 nan 0.000 0.487 230 T N -3.122 111.610 114.554 0.296 0.000 3.160 230 T HA 0.021 4.372 4.350 0.001 0.000 0.257 230 T C 1.234 176.209 174.700 0.458 0.000 1.147 230 T CA 1.165 63.454 62.100 0.315 0.000 1.064 230 T CB -0.511 68.526 68.868 0.283 0.000 0.949 230 T HN 0.287 nan 8.240 nan 0.000 0.526 231 F N 1.732 121.898 119.950 0.360 0.000 2.343 231 F HA 0.439 4.967 4.527 0.001 0.000 0.286 231 F C 2.265 178.197 175.800 0.220 0.000 1.057 231 F CA 0.523 58.773 58.000 0.417 0.000 1.365 231 F CB -0.555 38.683 39.000 0.397 0.000 1.114 231 F HN 0.179 nan 8.300 nan 0.000 0.545 232 G N -1.286 107.517 108.800 0.006 0.000 2.535 232 G HA2 -0.287 3.673 3.960 0.001 0.000 0.218 232 G HA3 -0.287 3.673 3.960 0.001 0.000 0.218 232 G C 1.340 176.187 174.900 -0.089 0.000 1.122 232 G CA 1.137 46.139 45.100 -0.163 0.000 0.769 232 G HN 0.534 nan 8.290 nan 0.000 0.549 233 H N -0.117 118.899 119.070 -0.090 0.000 2.329 233 H HA 0.126 4.683 4.556 0.001 0.000 0.306 233 H C 2.256 177.500 175.328 -0.141 0.000 1.062 233 H CA 0.851 56.842 56.048 -0.095 0.000 1.364 233 H CB -0.313 29.415 29.762 -0.057 0.000 1.409 233 H HN 0.126 nan 8.280 nan 0.000 0.519 234 L N 0.110 121.221 121.223 -0.187 0.000 2.189 234 L HA -0.182 4.159 4.340 0.001 0.000 0.214 234 L C 2.039 178.729 176.870 -0.301 0.000 1.097 234 L CA 1.551 56.212 54.840 -0.299 0.000 0.764 234 L CB -0.869 41.097 42.059 -0.155 0.000 0.900 234 L HN 0.490 nan 8.230 nan 0.000 0.436 235 C N -0.921 118.211 119.300 -0.281 0.000 2.500 235 C HA -0.043 4.417 4.460 0.001 0.000 0.279 235 C C 2.645 177.505 174.990 -0.217 0.000 1.288 235 C CA 0.165 59.034 59.018 -0.247 0.000 1.710 235 C CB -0.728 26.828 27.740 -0.305 0.000 2.052 235 C HN 0.421 nan 8.230 nan 0.000 0.488 236 K N 0.711 120.980 120.400 -0.219 0.000 2.209 236 K HA 0.035 4.356 4.320 0.001 0.000 0.204 236 K C 1.655 178.123 176.600 -0.220 0.000 1.048 236 K CA 1.021 57.200 56.287 -0.179 0.000 0.940 236 K CB -0.450 31.973 32.500 -0.129 0.000 0.729 236 K HN 0.562 nan 8.250 nan 0.000 0.451 237 I N 1.161 121.533 120.570 -0.329 0.000 3.226 237 I HA -0.124 4.047 4.170 0.001 0.000 0.277 237 I C 1.076 177.007 176.117 -0.311 0.000 1.243 237 I CA 0.978 62.065 61.300 -0.355 0.000 1.459 237 I CB 0.238 37.917 38.000 -0.536 0.000 1.093 237 I HN 0.110 nan 8.210 nan 0.000 0.453 238 T N -3.913 110.462 114.554 -0.298 0.000 3.044 238 T HA 0.292 4.642 4.350 0.001 0.000 0.260 238 T C 1.488 176.082 174.700 -0.177 0.000 1.019 238 T CA 0.371 62.301 62.100 -0.282 0.000 0.921 238 T CB 0.649 69.302 68.868 -0.359 0.000 1.053 238 T HN 0.372 nan 8.240 nan 0.000 0.533 239 G N 2.141 110.850 108.800 -0.151 0.000 2.238 239 G HA2 -0.329 3.632 3.960 0.001 0.000 0.270 239 G HA3 -0.329 3.632 3.960 0.001 0.000 0.270 239 G C 0.210 175.070 174.900 -0.066 0.000 0.977 239 G CA 0.797 45.836 45.100 -0.100 0.000 0.639 239 G HN 0.604 nan 8.290 nan 0.000 0.544 240 M N 1.448 121.013 119.600 -0.059 0.000 2.240 240 M HA 0.370 4.851 4.480 0.001 0.000 0.333 240 M C 1.468 177.772 176.300 0.007 0.000 1.110 240 M CA 0.366 55.670 55.300 0.006 0.000 1.173 240 M CB 0.955 33.599 32.600 0.073 0.000 1.458 240 M HN 0.482 nan 8.290 nan 0.000 0.458 241 S N 0.456 116.180 115.700 0.039 0.000 2.580 241 S HA -0.001 4.470 4.470 0.001 0.000 0.266 241 S C 1.169 175.800 174.600 0.052 0.000 1.354 241 S CA 0.161 58.383 58.200 0.036 0.000 1.008 241 S CB 1.075 64.308 63.200 0.055 0.000 0.898 241 S HN 0.862 nan 8.310 nan 0.000 0.555 242 T N 0.508 115.089 114.554 0.045 0.000 2.777 242 T HA -0.126 4.224 4.350 0.001 0.000 0.266 242 T C 1.602 176.418 174.700 0.193 0.000 1.040 242 T CA 1.618 63.768 62.100 0.084 0.000 1.141 242 T CB -0.794 68.128 68.868 0.090 0.000 0.868 242 T HN 0.775 nan 8.240 nan 0.000 0.444 243 E N 1.414 121.703 120.200 0.148 0.000 2.106 243 E HA -0.131 4.220 4.350 0.001 0.000 0.192 243 E C 1.914 178.609 176.600 0.158 0.000 0.984 243 E CA 1.273 57.762 56.400 0.148 0.000 0.806 243 E CB -0.546 29.214 29.700 0.100 0.000 0.750 243 E HN 0.615 nan 8.360 nan 0.000 0.458 244 D N 1.448 121.941 120.400 0.153 0.000 2.097 244 D HA -0.089 4.552 4.640 0.001 0.000 0.197 244 D C 2.301 178.763 176.300 0.271 0.000 0.984 244 D CA 0.924 55.034 54.000 0.184 0.000 0.826 244 D CB -0.228 40.681 40.800 0.181 0.000 0.973 244 D HN 0.033 nan 8.370 nan 0.000 0.460 245 V N 1.597 121.685 119.914 0.290 0.000 2.332 245 V HA -0.263 3.857 4.120 0.001 0.000 0.248 245 V C 2.538 178.896 176.094 0.440 0.000 1.055 245 V CA 2.098 64.633 62.300 0.392 0.000 1.038 245 V CB -0.966 31.076 31.823 0.364 0.000 0.651 245 V HN 0.246 nan 8.190 nan 0.000 0.450 246 T N 0.139 114.929 114.554 0.395 0.000 2.737 246 T HA -0.234 4.116 4.350 0.001 0.000 0.269 246 T C 1.923 176.728 174.700 0.176 0.000 1.040 246 T CA 2.130 64.418 62.100 0.314 0.000 1.142 246 T CB -0.580 68.429 68.868 0.236 0.000 0.861 246 T HN 0.800 nan 8.240 nan 0.000 0.456 247 T N -1.913 112.720 114.554 0.133 0.000 2.951 247 T HA -0.078 4.273 4.350 0.001 0.000 0.268 247 T C 1.512 176.164 174.700 -0.081 0.000 1.073 247 T CA 0.332 62.433 62.100 0.002 0.000 1.134 247 T CB -0.692 68.149 68.868 -0.045 0.000 0.884 247 T HN 0.543 nan 8.240 nan 0.000 0.479 248 W N 1.506 122.747 121.300 -0.100 0.000 3.077 248 W HA 0.419 5.080 4.660 0.001 0.000 0.245 248 W C 0.257 176.716 176.519 -0.101 0.000 1.316 248 W CA -0.834 56.367 57.345 -0.239 0.000 1.537 248 W CB -0.273 28.701 29.460 -0.810 0.000 1.131 248 W HN 0.211 nan 8.180 nan 0.000 0.695 249 I N 1.920 122.511 120.570 0.035 0.000 2.598 249 I HA -0.109 4.061 4.170 0.001 0.000 0.284 249 I C 0.707 176.706 176.117 -0.197 0.000 1.140 249 I CA 0.784 61.903 61.300 -0.302 0.000 1.420 249 I CB 0.542 38.367 38.000 -0.292 0.000 1.387 249 I HN -0.086 nan 8.210 nan 0.000 0.553 250 L N 5.852 126.940 121.223 -0.226 0.000 3.184 250 L HA 0.281 4.622 4.340 0.001 0.000 0.283 250 L C -0.589 176.222 176.870 -0.099 0.000 1.218 250 L CA -0.121 54.660 54.840 -0.099 0.000 1.028 250 L CB -0.097 41.970 42.059 0.014 0.000 1.400 250 L HN 0.585 nan 8.230 nan 0.000 0.591 251 N N -0.342 118.255 118.700 -0.171 0.000 2.296 251 N HA 0.331 5.071 4.740 0.001 0.000 0.294 251 N C 0.574 176.021 175.510 -0.105 0.000 1.033 251 N CA -0.803 52.180 53.050 -0.112 0.000 0.839 251 N CB 1.713 40.138 38.487 -0.103 0.000 1.395 251 N HN -0.166 nan 8.380 nan 0.000 0.479 252 R N 1.803 122.264 120.500 -0.065 0.000 2.196 252 R HA -0.196 4.144 4.340 0.001 0.000 0.234 252 R C 1.234 177.502 176.300 -0.054 0.000 1.113 252 R CA 1.846 57.914 56.100 -0.053 0.000 0.899 252 R CB -0.453 29.826 30.300 -0.036 0.000 0.863 252 R HN 0.820 nan 8.270 nan 0.000 0.430 253 E N 0.704 120.877 120.200 -0.046 0.000 2.510 253 E HA -0.078 4.272 4.350 0.001 0.000 0.202 253 E C 1.886 178.471 176.600 -0.025 0.000 1.072 253 E CA 0.657 57.036 56.400 -0.035 0.000 0.883 253 E CB -0.358 29.322 29.700 -0.033 0.000 0.818 253 E HN 0.231 nan 8.360 nan 0.000 0.548 254 V N 1.185 121.065 119.914 -0.057 0.000 2.500 254 V HA -0.023 4.098 4.120 0.001 0.000 0.243 254 V C 2.543 178.615 176.094 -0.038 0.000 1.039 254 V CA 1.249 63.521 62.300 -0.047 0.000 1.053 254 V CB -0.548 31.139 31.823 -0.226 0.000 0.695 254 V HN 0.388 nan 8.190 nan 0.000 0.463 255 A N 0.239 123.009 122.820 -0.083 0.000 1.851 255 A HA -0.304 4.016 4.320 0.001 0.000 0.216 255 A C 1.983 179.541 177.584 -0.043 0.000 1.195 255 A CA 2.250 54.249 52.037 -0.063 0.000 0.622 255 A CB -0.879 18.081 19.000 -0.066 0.000 0.831 255 A HN 0.498 nan 8.150 nan 0.000 0.444 256 D N -0.341 120.037 120.400 -0.037 0.000 2.192 256 D HA -0.214 4.427 4.640 0.001 0.000 0.189 256 D C 1.932 178.212 176.300 -0.032 0.000 1.007 256 D CA 2.041 56.023 54.000 -0.029 0.000 0.859 256 D CB -0.419 40.366 40.800 -0.024 0.000 0.936 256 D HN 0.724 nan 8.370 nan 0.000 0.447 257 E N -0.733 119.452 120.200 -0.025 0.000 2.107 257 E HA -0.121 4.229 4.350 0.001 0.000 0.191 257 E C 1.951 178.480 176.600 -0.119 0.000 0.982 257 E CA 0.497 56.870 56.400 -0.044 0.000 0.809 257 E CB -0.091 29.619 29.700 0.017 0.000 0.756 257 E HN 0.142 nan 8.360 nan 0.000 0.459 258 M N 0.957 120.490 119.600 -0.112 0.000 2.149 258 M HA -0.146 4.334 4.480 0.001 0.000 0.261 258 M C 1.928 178.129 176.300 -0.165 0.000 1.064 258 M CA 1.378 56.546 55.300 -0.219 0.000 1.102 258 M CB -0.191 32.344 32.600 -0.108 0.000 1.369 258 M HN -0.047 nan 8.290 nan 0.000 0.408 259 V N 0.451 120.313 119.914 -0.088 0.000 2.214 259 V HA -0.368 3.753 4.120 0.001 0.000 0.245 259 V C 2.398 178.472 176.094 -0.035 0.000 1.047 259 V CA 2.491 64.760 62.300 -0.052 0.000 0.998 259 V CB -1.301 30.502 31.823 -0.033 0.000 0.633 259 V HN 0.687 nan 8.190 nan 0.000 0.446 260 Q N -0.719 119.066 119.800 -0.025 0.000 2.124 260 Q HA -0.343 3.997 4.340 0.001 0.000 0.215 260 Q C 2.167 178.183 176.000 0.027 0.000 1.015 260 Q CA 2.939 58.754 55.803 0.020 0.000 0.890 260 Q CB -0.245 28.472 28.738 -0.035 0.000 0.966 260 Q HN 0.635 nan 8.270 nan 0.000 0.412 261 M N -1.018 118.533 119.600 -0.082 0.000 2.229 261 M HA -0.105 4.376 4.480 0.001 0.000 0.264 261 M C 1.594 177.964 176.300 0.116 0.000 1.063 261 M CA 0.836 56.107 55.300 -0.048 0.000 1.114 261 M CB 0.086 32.584 32.600 -0.171 0.000 1.387 261 M HN 0.286 nan 8.290 nan 0.000 0.420 262 M N 0.120 119.739 119.600 0.031 0.000 2.495 262 M HA 0.177 4.657 4.480 0.001 0.000 0.237 262 M C 0.050 176.400 176.300 0.083 0.000 1.131 262 M CA -0.151 55.180 55.300 0.051 0.000 1.032 262 M CB -0.849 31.739 32.600 -0.021 0.000 1.513 262 M HN 0.154 nan 8.290 nan 0.000 0.488 263 L N 4.867 126.148 121.223 0.096 0.000 2.706 263 L HA -0.002 4.339 4.340 0.001 0.000 0.282 263 L C -1.802 175.091 176.870 0.040 0.000 1.219 263 L CA -0.389 54.456 54.840 0.009 0.000 0.935 263 L CB -0.233 41.720 42.059 -0.177 0.000 1.204 263 L HN 0.038 nan 8.230 nan 0.000 0.491 264 P HA 0.201 nan 4.420 nan 0.000 0.272 264 P C 0.102 177.430 177.300 0.047 0.000 1.223 264 P CA 0.422 63.544 63.100 0.035 0.000 0.784 264 P CB 0.619 32.328 31.700 0.015 0.000 0.923 265 G N 1.762 110.601 108.800 0.066 0.000 2.417 265 G HA2 -0.169 3.791 3.960 0.001 0.000 0.291 265 G HA3 -0.169 3.791 3.960 0.001 0.000 0.291 265 G C 0.246 175.255 174.900 0.181 0.000 1.094 265 G CA -0.270 44.880 45.100 0.084 0.000 1.146 265 G HN 0.565 nan 8.290 nan 0.000 0.519 266 Q N -0.295 119.625 119.800 0.199 0.000 1.985 266 Q HA 0.139 4.479 4.340 0.001 0.000 0.199 266 Q C 0.965 177.128 176.000 0.273 0.000 0.776 266 Q CA 0.336 56.367 55.803 0.380 0.000 0.988 266 Q CB 0.371 29.373 28.738 0.441 0.000 1.224 266 Q HN 0.843 nan 8.270 nan 0.000 0.432 267 E N 0.338 120.559 120.200 0.035 0.000 3.370 267 E HA -0.254 4.097 4.350 0.001 0.000 0.291 267 E C 1.174 177.795 176.600 0.034 0.000 0.916 267 E CA 1.079 57.434 56.400 -0.076 0.000 0.981 267 E CB -2.074 27.425 29.700 -0.334 0.000 1.498 267 E HN 0.609 nan 8.360 nan 0.000 0.452 268 I N -0.068 120.556 120.570 0.089 0.000 2.179 268 I HA -0.209 3.961 4.170 0.001 0.000 0.242 268 I C 2.001 178.174 176.117 0.093 0.000 1.088 268 I CA 2.354 63.710 61.300 0.093 0.000 1.357 268 I CB -0.433 37.606 38.000 0.065 0.000 1.051 268 I HN -0.013 nan 8.210 nan 0.000 0.409 269 D N 1.288 121.728 120.400 0.068 0.000 2.371 269 D HA -0.130 4.510 4.640 0.001 0.000 0.221 269 D C 0.886 177.206 176.300 0.032 0.000 0.986 269 D CA 0.345 54.377 54.000 0.053 0.000 0.899 269 D CB -0.212 40.617 40.800 0.049 0.000 0.902 269 D HN 0.351 nan 8.370 nan 0.000 0.530 270 K N 0.565 120.975 120.400 0.017 0.000 2.258 270 K HA 0.272 4.593 4.320 0.001 0.000 0.264 270 K C 0.946 177.542 176.600 -0.006 0.000 1.007 270 K CA 0.153 56.430 56.287 -0.016 0.000 0.941 270 K CB 1.590 34.053 32.500 -0.061 0.000 0.966 270 K HN -0.005 nan 8.250 nan 0.000 0.480 271 A N 3.593 126.396 122.820 -0.028 0.000 1.873 271 A HA -0.166 4.155 4.320 0.001 0.000 0.211 271 A C -0.145 177.420 177.584 -0.033 0.000 1.218 271 A CA 1.619 53.638 52.037 -0.030 0.000 0.659 271 A CB -0.467 18.482 19.000 -0.085 0.000 0.853 271 A HN 0.774 nan 8.150 nan 0.000 0.466 272 D N -1.259 119.092 120.400 -0.081 0.000 2.381 272 D HA 0.570 5.210 4.640 0.001 0.000 0.235 272 D C -0.532 175.803 176.300 0.059 0.000 1.068 272 D CA 0.137 54.107 54.000 -0.051 0.000 0.832 272 D CB 1.555 42.259 40.800 -0.161 0.000 1.101 272 D HN 0.337 nan 8.370 nan 0.000 0.515 273 S N 1.562 117.274 115.700 0.020 0.000 2.651 273 S HA 0.321 4.791 4.470 0.001 0.000 0.279 273 S C -0.198 174.456 174.600 0.090 0.000 1.148 273 S CA -0.650 57.557 58.200 0.012 0.000 0.837 273 S CB 0.539 63.739 63.200 0.001 0.000 1.138 273 S HN 0.467 nan 8.310 nan 0.000 0.478 274 Y N 1.346 121.885 120.300 0.399 0.000 2.509 274 Y HA -0.007 4.544 4.550 0.001 0.000 0.293 274 Y C 2.489 178.589 175.900 0.333 0.000 1.133 274 Y CA 0.713 59.101 58.100 0.480 0.000 1.283 274 Y CB 0.014 38.773 38.460 0.499 0.000 1.001 274 Y HN 0.580 nan 8.280 nan 0.000 0.555 275 M N 1.483 121.332 119.600 0.415 0.000 2.082 275 M HA -0.169 4.311 4.480 0.001 0.000 0.258 275 M C -1.158 175.029 176.300 -0.187 0.000 1.069 275 M CA 2.114 57.530 55.300 0.194 0.000 1.102 275 M CB -1.547 31.174 32.600 0.200 0.000 1.336 275 M HN 0.050 nan 8.290 nan 0.000 0.404 276 P HA -0.129 nan 4.420 nan 0.000 0.218 276 P C 0.274 177.020 177.300 -0.922 0.000 1.148 276 P CA 1.454 63.775 63.100 -1.299 0.000 0.822 276 P CB -0.365 30.187 31.700 -1.912 0.000 0.784 277 Y N -0.748 119.410 120.300 -0.237 0.000 2.645 277 Y HA 0.208 4.759 4.550 0.001 0.000 0.307 277 Y C 1.818 177.651 175.900 -0.112 0.000 1.151 277 Y CA -0.551 57.407 58.100 -0.237 0.000 1.291 277 Y CB -1.393 36.801 38.460 -0.444 0.000 1.135 277 Y HN -0.106 nan 8.280 nan 0.000 0.523 278 L N -2.380 118.847 121.223 0.006 0.000 2.189 278 L HA -0.188 4.152 4.340 0.001 0.000 0.214 278 L C 1.596 178.448 176.870 -0.030 0.000 1.097 278 L CA 1.584 56.429 54.840 0.008 0.000 0.764 278 L CB -0.333 41.731 42.059 0.008 0.000 0.900 278 L HN 0.172 nan 8.230 nan 0.000 0.436 279 I N 0.322 120.879 120.570 -0.022 0.000 2.494 279 I HA -0.099 4.072 4.170 0.001 0.000 0.250 279 I C 1.725 177.830 176.117 -0.020 0.000 1.112 279 I CA 1.090 62.380 61.300 -0.017 0.000 1.438 279 I CB -0.703 37.302 38.000 0.009 0.000 1.111 279 I HN 0.300 nan 8.210 nan 0.000 0.431 280 D N 0.259 120.632 120.400 -0.046 0.000 2.289 280 D HA -0.047 4.593 4.640 0.001 0.000 0.207 280 D C 1.681 177.911 176.300 -0.118 0.000 0.966 280 D CA 0.695 54.633 54.000 -0.104 0.000 0.868 280 D CB 0.033 40.739 40.800 -0.156 0.000 0.943 280 D HN 0.134 nan 8.370 nan 0.000 0.514 281 F N 0.357 120.280 119.950 -0.045 0.000 2.811 281 F HA 0.242 4.769 4.527 0.001 0.000 0.301 281 F C 1.826 177.529 175.800 -0.161 0.000 1.151 281 F CA 0.026 57.961 58.000 -0.108 0.000 1.412 281 F CB -0.388 38.547 39.000 -0.108 0.000 1.113 281 F HN -0.051 nan 8.300 nan 0.000 0.579 282 G N 0.737 109.543 108.800 0.010 0.000 2.221 282 G HA2 -0.298 3.662 3.960 0.001 0.000 0.265 282 G HA3 -0.298 3.662 3.960 0.001 0.000 0.265 282 G C 1.076 175.838 174.900 -0.229 0.000 1.041 282 G CA 0.537 45.595 45.100 -0.071 0.000 0.807 282 G HN 0.445 nan 8.290 nan 0.000 0.502 283 L N -0.809 120.196 121.223 -0.363 0.000 2.313 283 L HA 0.253 4.593 4.340 0.001 0.000 0.214 283 L C 1.437 177.980 176.870 -0.545 0.000 1.119 283 L CA 1.316 55.644 54.840 -0.853 0.000 0.809 283 L CB -0.024 41.576 42.059 -0.765 0.000 0.933 283 L HN 0.409 nan 8.230 nan 0.000 0.449 284 S N -0.988 114.562 115.700 -0.250 0.000 2.575 284 S HA 0.327 4.798 4.470 0.001 0.000 0.278 284 S C 0.579 175.133 174.600 -0.077 0.000 1.139 284 S CA -0.437 57.682 58.200 -0.135 0.000 0.954 284 S CB 1.756 64.899 63.200 -0.095 0.000 1.054 284 S HN 0.190 nan 8.310 nan 0.000 0.483 285 S N 2.926 118.595 115.700 -0.051 0.000 2.535 285 S HA 0.364 4.835 4.470 0.001 0.000 0.214 285 S C 0.195 174.779 174.600 -0.027 0.000 0.980 285 S CA -0.182 58.001 58.200 -0.028 0.000 0.907 285 S CB -0.130 63.062 63.200 -0.013 0.000 0.790 285 S HN 0.520 nan 8.310 nan 0.000 0.510 286 K N 1.763 122.136 120.400 -0.045 0.000 2.731 286 K HA 0.370 4.691 4.320 0.001 0.000 0.257 286 K C -0.876 175.666 176.600 -0.096 0.000 1.032 286 K CA -0.003 56.250 56.287 -0.057 0.000 0.983 286 K CB 1.632 34.098 32.500 -0.056 0.000 1.248 286 K HN 0.049 nan 8.250 nan 0.000 0.484 287 S N 4.311 119.969 115.700 -0.071 0.000 2.549 287 S HA 0.255 4.726 4.470 0.001 0.000 0.283 287 S C -1.556 172.910 174.600 -0.222 0.000 1.320 287 S CA -1.061 57.093 58.200 -0.076 0.000 1.058 287 S CB 0.599 63.827 63.200 0.047 0.000 0.882 287 S HN 0.571 nan 8.310 nan 0.000 0.498 288 P HA 0.133 nan 4.420 nan 0.000 0.255 288 P C -0.321 176.501 177.300 -0.797 0.000 1.248 288 P CA 0.413 63.048 63.100 -0.774 0.000 0.807 288 P CB -0.163 30.737 31.700 -1.333 0.000 1.150 289 Y N -0.488 119.747 120.300 -0.109 0.000 2.481 289 Y HA 0.157 4.707 4.550 0.001 0.000 0.247 289 Y C 1.573 177.457 175.900 -0.026 0.000 1.151 289 Y CA -0.464 57.603 58.100 -0.055 0.000 1.238 289 Y CB -0.373 38.088 38.460 0.003 0.000 1.179 289 Y HN -0.089 nan 8.280 nan 0.000 0.524 290 S N -0.063 115.664 115.700 0.045 0.000 2.589 290 S HA -0.005 4.466 4.470 0.001 0.000 0.265 290 S C 1.490 176.088 174.600 -0.004 0.000 1.342 290 S CA -0.005 58.209 58.200 0.023 0.000 1.005 290 S CB 1.309 64.503 63.200 -0.010 0.000 0.909 290 S HN 0.362 nan 8.310 nan 0.000 0.555 291 S N 0.085 115.743 115.700 -0.070 0.000 2.603 291 S HA -0.038 4.432 4.470 0.001 0.000 0.220 291 S C 1.292 175.841 174.600 -0.084 0.000 0.967 291 S CA 0.297 58.391 58.200 -0.177 0.000 0.920 291 S CB -0.893 61.928 63.200 -0.632 0.000 0.773 291 S HN 1.212 nan 8.310 nan 0.000 0.529 292 V N -2.563 117.324 119.914 -0.046 0.000 3.565 292 V HA 0.475 4.596 4.120 0.001 0.000 0.260 292 V C 1.784 177.871 176.094 -0.012 0.000 1.231 292 V CA 0.335 62.623 62.300 -0.021 0.000 1.100 292 V CB -0.291 31.520 31.823 -0.021 0.000 0.807 292 V HN 0.168 nan 8.190 nan 0.000 0.454 293 K N 1.238 121.625 120.400 -0.023 0.000 2.353 293 K HA 0.321 4.641 4.320 0.001 0.000 0.195 293 K C 0.207 176.799 176.600 -0.012 0.000 1.031 293 K CA 0.181 56.447 56.287 -0.036 0.000 1.079 293 K CB 0.229 32.678 32.500 -0.084 0.000 0.857 293 K HN 0.539 nan 8.250 nan 0.000 0.535 294 N N 0.962 119.684 118.700 0.037 0.000 2.642 294 N HA 0.143 4.883 4.740 0.001 0.000 0.308 294 N C -2.397 173.252 175.510 0.231 0.000 1.914 294 N CA -1.078 52.045 53.050 0.120 0.000 0.893 294 N CB 1.465 40.022 38.487 0.116 0.000 1.322 294 N HN -0.091 nan 8.380 nan 0.000 0.490 295 P HA -0.093 nan 4.420 nan 0.000 0.214 295 P C 1.503 178.959 177.300 0.259 0.000 1.162 295 P CA 1.308 64.520 63.100 0.185 0.000 0.879 295 P CB 0.406 32.152 31.700 0.077 0.000 0.786 296 A N -0.928 121.998 122.820 0.177 0.000 1.865 296 A HA -0.231 4.090 4.320 0.001 0.000 0.217 296 A C 2.197 179.974 177.584 0.322 0.000 1.191 296 A CA 1.714 53.862 52.037 0.184 0.000 0.623 296 A CB -1.924 17.121 19.000 0.075 0.000 0.826 296 A HN 0.141 nan 8.150 nan 0.000 0.444 297 F N 0.052 120.124 119.950 0.202 0.000 2.043 297 F HA -0.290 4.237 4.527 0.001 0.000 0.297 297 F C 2.264 178.311 175.800 0.412 0.000 1.121 297 F CA 2.687 60.860 58.000 0.288 0.000 1.199 297 F CB -0.731 38.388 39.000 0.198 0.000 0.968 297 F HN 0.486 nan 8.300 nan 0.000 0.478 298 H N -0.788 118.560 119.070 0.463 0.000 2.289 298 H HA -0.308 4.249 4.556 0.001 0.000 0.294 298 H C 2.100 177.543 175.328 0.191 0.000 1.095 298 H CA 2.664 58.904 56.048 0.319 0.000 1.256 298 H CB -0.951 28.985 29.762 0.289 0.000 1.359 298 H HN 0.413 nan 8.280 nan 0.000 0.487 299 F N -0.528 119.508 119.950 0.143 0.000 2.069 299 F HA -0.226 4.301 4.527 0.001 0.000 0.298 299 F C 2.333 178.143 175.800 0.016 0.000 1.113 299 F CA 2.003 60.035 58.000 0.053 0.000 1.214 299 F CB -0.787 38.277 39.000 0.106 0.000 0.978 299 F HN 0.382 nan 8.300 nan 0.000 0.474 300 W N 1.360 122.698 121.300 0.062 0.000 2.353 300 W HA -0.051 4.610 4.660 0.001 0.000 0.319 300 W C 2.444 178.821 176.519 -0.237 0.000 1.207 300 W CA 2.500 59.818 57.345 -0.045 0.000 1.291 300 W CB -1.139 28.328 29.460 0.011 0.000 1.159 300 W HN 0.082 nan 8.180 nan 0.000 0.478 301 G N -0.268 108.331 108.800 -0.334 0.000 2.440 301 G HA2 -0.347 3.614 3.960 0.001 0.000 0.218 301 G HA3 -0.347 3.614 3.960 0.001 0.000 0.218 301 G C 1.354 175.949 174.900 -0.509 0.000 1.154 301 G CA 1.397 46.115 45.100 -0.637 0.000 0.767 301 G HN 0.382 nan 8.290 nan 0.000 0.552 302 Q N -0.651 118.890 119.800 -0.431 0.000 2.062 302 Q HA 0.104 4.445 4.340 0.001 0.000 0.196 302 Q C 2.403 178.169 176.000 -0.389 0.000 0.967 302 Q CA 0.674 56.251 55.803 -0.376 0.000 0.832 302 Q CB -0.453 28.025 28.738 -0.434 0.000 0.899 302 Q HN 0.373 nan 8.270 nan 0.000 0.442 303 L N 0.026 120.941 121.223 -0.513 0.000 2.013 303 L HA -0.219 4.121 4.340 0.001 0.000 0.212 303 L C 1.896 178.548 176.870 -0.364 0.000 1.073 303 L CA 2.334 56.899 54.840 -0.458 0.000 0.753 303 L CB -1.149 40.546 42.059 -0.606 0.000 0.890 303 L HN 0.245 nan 8.230 nan 0.000 0.432 304 T N 0.087 114.343 114.554 -0.497 0.000 2.622 304 T HA -0.220 4.130 4.350 0.001 0.000 0.266 304 T C 1.921 176.340 174.700 -0.468 0.000 1.047 304 T CA 1.774 63.544 62.100 -0.551 0.000 1.159 304 T CB -0.827 67.523 68.868 -0.863 0.000 0.863 304 T HN 0.563 nan 8.240 nan 0.000 0.422 305 A N 1.218 123.767 122.820 -0.452 0.000 1.927 305 A HA -0.129 4.192 4.320 0.001 0.000 0.220 305 A C 2.276 179.708 177.584 -0.255 0.000 1.185 305 A CA 1.825 53.646 52.037 -0.359 0.000 0.639 305 A CB -0.957 17.889 19.000 -0.257 0.000 0.820 305 A HN 0.426 nan 8.150 nan 0.000 0.451 306 L N -0.662 120.430 121.223 -0.218 0.000 1.994 306 L HA -0.124 4.217 4.340 0.001 0.000 0.208 306 L C 2.078 178.848 176.870 -0.167 0.000 1.071 306 L CA 1.671 56.416 54.840 -0.158 0.000 0.745 306 L CB -0.479 41.501 42.059 -0.132 0.000 0.892 306 L HN 0.267 nan 8.230 nan 0.000 0.431 307 L N -0.509 120.601 121.223 -0.187 0.000 2.189 307 L HA -0.189 4.151 4.340 0.001 0.000 0.214 307 L C 1.999 178.743 176.870 -0.211 0.000 1.097 307 L CA 1.212 55.930 54.840 -0.202 0.000 0.764 307 L CB -1.416 40.533 42.059 -0.185 0.000 0.900 307 L HN 0.328 nan 8.230 nan 0.000 0.436 308 L N -0.866 120.223 121.223 -0.223 0.000 2.629 308 L HA 0.085 4.425 4.340 0.001 0.000 0.230 308 L C 0.727 177.486 176.870 -0.184 0.000 1.151 308 L CA 0.343 55.053 54.840 -0.215 0.000 0.924 308 L CB -0.764 41.111 42.059 -0.307 0.000 1.137 308 L HN 0.229 nan 8.230 nan 0.000 0.457 309 R N -2.042 118.359 120.500 -0.165 0.000 3.795 309 R HA -0.141 4.200 4.340 0.001 0.000 0.417 309 R C 0.602 176.840 176.300 -0.103 0.000 1.081 309 R CA 0.767 56.790 56.100 -0.129 0.000 1.031 309 R CB -2.768 27.462 30.300 -0.117 0.000 1.671 309 R HN 0.228 nan 8.270 nan 0.000 0.523 310 S N 0.296 115.933 115.700 -0.104 0.000 2.525 310 S HA 0.127 4.597 4.470 0.001 0.000 0.285 310 S C 1.685 176.271 174.600 -0.023 0.000 1.283 310 S CA 0.473 58.649 58.200 -0.039 0.000 1.072 310 S CB 0.679 63.894 63.200 0.025 0.000 0.867 310 S HN 0.362 nan 8.310 nan 0.000 0.492 311 T N 4.920 119.468 114.554 -0.009 0.000 2.668 311 T HA -0.121 4.230 4.350 0.001 0.000 0.258 311 T C 1.966 176.649 174.700 -0.028 0.000 1.051 311 T CA 0.922 63.009 62.100 -0.021 0.000 1.155 311 T CB -0.504 68.351 68.868 -0.021 0.000 0.864 311 T HN 0.729 nan 8.240 nan 0.000 0.413 312 R N 2.124 122.603 120.500 -0.035 0.000 2.159 312 R HA -0.241 4.100 4.340 0.001 0.000 0.249 312 R C 2.481 178.730 176.300 -0.085 0.000 1.136 312 R CA 2.157 58.202 56.100 -0.092 0.000 0.951 312 R CB -0.944 29.221 30.300 -0.225 0.000 0.876 312 R HN 0.478 nan 8.270 nan 0.000 0.440 313 A N 0.763 123.550 122.820 -0.056 0.000 2.121 313 A HA -0.090 4.230 4.320 0.001 0.000 0.218 313 A C 2.120 179.668 177.584 -0.061 0.000 1.154 313 A CA 0.979 52.975 52.037 -0.068 0.000 0.679 313 A CB -0.562 18.402 19.000 -0.059 0.000 0.795 313 A HN 0.471 nan 8.150 nan 0.000 0.458 314 R N -0.059 120.413 120.500 -0.046 0.000 2.154 314 R HA -0.176 4.165 4.340 0.001 0.000 0.248 314 R C 0.363 176.650 176.300 -0.023 0.000 1.155 314 R CA 1.767 57.846 56.100 -0.035 0.000 0.979 314 R CB -0.068 30.214 30.300 -0.031 0.000 0.869 314 R HN 0.506 nan 8.270 nan 0.000 0.452 315 N N -0.862 117.824 118.700 -0.023 0.000 2.200 315 N HA 0.134 4.875 4.740 0.001 0.000 0.224 315 N C -0.645 174.872 175.510 0.012 0.000 1.179 315 N CA 0.248 53.295 53.050 -0.006 0.000 0.877 315 N CB 1.230 39.710 38.487 -0.012 0.000 1.072 315 N HN 0.142 nan 8.380 nan 0.000 0.519 316 A N 1.626 124.450 122.820 0.007 0.000 2.406 316 A HA 0.315 4.636 4.320 0.001 0.000 0.243 316 A C 0.805 178.444 177.584 0.093 0.000 1.082 316 A CA -0.261 51.812 52.037 0.059 0.000 0.786 316 A CB 0.443 19.445 19.000 0.004 0.000 1.029 316 A HN 0.213 nan 8.150 nan 0.000 0.495 317 R N 1.683 122.284 120.500 0.169 0.000 2.349 317 R HA 0.272 4.612 4.340 0.001 0.000 0.299 317 R C -0.422 176.009 176.300 0.218 0.000 1.027 317 R CA -0.448 55.745 56.100 0.156 0.000 0.958 317 R CB 0.469 30.846 30.300 0.127 0.000 1.047 317 R HN 0.807 nan 8.270 nan 0.000 0.468 318 Q N 4.300 124.221 119.800 0.201 0.000 2.307 318 Q HA 0.257 4.598 4.340 0.001 0.000 0.261 318 Q C -2.054 174.110 176.000 0.274 0.000 1.051 318 Q CA -1.588 54.387 55.803 0.286 0.000 0.911 318 Q CB 0.752 29.629 28.738 0.232 0.000 1.227 318 Q HN 0.398 nan 8.270 nan 0.000 0.418 319 P HA 0.094 nan 4.420 nan 0.000 0.272 319 P C -1.135 176.294 177.300 0.215 0.000 1.240 319 P CA -0.140 63.090 63.100 0.217 0.000 0.791 319 P CB 0.690 32.514 31.700 0.205 0.000 0.978 320 D N 0.417 120.898 120.400 0.135 0.000 2.272 320 D HA 0.180 4.820 4.640 0.001 0.000 0.247 320 D C -0.247 176.059 176.300 0.011 0.000 0.990 320 D CA -0.031 54.051 54.000 0.137 0.000 0.931 320 D CB 0.570 41.433 40.800 0.106 0.000 1.195 320 D HN 0.334 nan 8.370 nan 0.000 0.477 321 D N 0.112 120.492 120.400 -0.032 0.000 2.800 321 D HA -0.154 4.486 4.640 0.001 0.000 0.232 321 D C 0.027 176.187 176.300 -0.233 0.000 1.137 321 D CA 0.657 54.588 54.000 -0.114 0.000 0.718 321 D CB -1.459 39.312 40.800 -0.048 0.000 1.084 321 D HN 0.447 nan 8.370 nan 0.000 0.432 322 I N -3.346 116.931 120.570 -0.488 0.000 2.863 322 I HA 0.475 4.646 4.170 0.001 0.000 0.311 322 I C 0.398 176.050 176.117 -0.775 0.000 1.026 322 I CA -1.092 59.880 61.300 -0.547 0.000 1.077 322 I CB 1.917 39.620 38.000 -0.496 0.000 1.262 322 I HN -0.190 nan 8.210 nan 0.000 0.461 323 E N 2.534 122.451 120.200 -0.472 0.000 1.814 323 E HA 0.128 4.479 4.350 0.001 0.000 0.264 323 E C -0.205 176.196 176.600 -0.331 0.000 1.179 323 E CA -0.199 55.994 56.400 -0.344 0.000 0.972 323 E CB 0.094 29.701 29.700 -0.155 0.000 1.077 323 E HN 0.679 nan 8.360 nan 0.000 0.417 324 Y N 1.460 121.638 120.300 -0.202 0.000 2.128 324 Y HA -0.201 4.349 4.550 0.001 0.000 0.284 324 Y C 1.919 177.813 175.900 -0.009 0.000 1.154 324 Y CA 1.247 59.190 58.100 -0.262 0.000 1.149 324 Y CB 0.024 38.376 38.460 -0.180 0.000 0.976 324 Y HN 0.343 nan 8.280 nan 0.000 0.505 325 T N -1.557 113.118 114.554 0.202 0.000 3.607 325 T HA 0.247 4.598 4.350 0.001 0.000 0.225 325 T C 0.587 175.389 174.700 0.170 0.000 0.904 325 T CA 0.380 62.602 62.100 0.204 0.000 0.962 325 T CB -0.040 68.927 68.868 0.166 0.000 1.221 325 T HN 0.178 nan 8.240 nan 0.000 0.641 326 S N -0.420 115.382 115.700 0.170 0.000 2.961 326 S HA 0.124 4.595 4.470 0.001 0.000 0.253 326 S C 1.337 176.062 174.600 0.208 0.000 1.029 326 S CA -0.353 57.942 58.200 0.158 0.000 1.087 326 S CB -0.036 63.218 63.200 0.090 0.000 0.932 326 S HN 0.248 nan 8.310 nan 0.000 0.418 327 L N 3.044 124.394 121.223 0.211 0.000 1.989 327 L HA -0.098 4.242 4.340 0.001 0.000 0.211 327 L C 2.915 180.097 176.870 0.521 0.000 1.071 327 L CA 2.768 57.834 54.840 0.378 0.000 0.749 327 L CB -2.154 40.119 42.059 0.356 0.000 0.890 327 L HN 0.636 nan 8.230 nan 0.000 0.431 328 T N -4.414 110.452 114.554 0.520 0.000 2.652 328 T HA -0.221 4.129 4.350 0.001 0.000 0.267 328 T C 1.854 176.790 174.700 0.394 0.000 1.039 328 T CA 1.989 64.381 62.100 0.487 0.000 1.153 328 T CB -1.048 68.123 68.868 0.505 0.000 0.863 328 T HN 0.206 nan 8.240 nan 0.000 0.428 329 T N 2.144 116.903 114.554 0.340 0.000 2.737 329 T HA -0.012 4.339 4.350 0.001 0.000 0.269 329 T C 2.371 177.202 174.700 0.219 0.000 1.040 329 T CA 1.459 63.731 62.100 0.286 0.000 1.142 329 T CB -0.815 68.211 68.868 0.262 0.000 0.861 329 T HN 0.637 nan 8.240 nan 0.000 0.456 330 A N 0.857 123.839 122.820 0.270 0.000 1.968 330 A HA 0.250 4.570 4.320 0.001 0.000 0.217 330 A C 2.558 180.398 177.584 0.426 0.000 1.169 330 A CA 1.554 53.789 52.037 0.331 0.000 0.638 330 A CB -0.970 18.259 19.000 0.382 0.000 0.812 330 A HN 0.513 nan 8.150 nan 0.000 0.446 331 G N -0.570 108.435 108.800 0.342 0.000 2.408 331 G HA2 -0.065 3.895 3.960 0.001 0.000 0.215 331 G HA3 -0.065 3.895 3.960 0.001 0.000 0.215 331 G C 1.534 176.449 174.900 0.025 0.000 1.156 331 G CA 0.711 45.850 45.100 0.066 0.000 0.793 331 G HN 0.375 nan 8.290 nan 0.000 0.535 332 L N -0.322 120.975 121.223 0.124 0.000 1.989 332 L HA -0.059 4.282 4.340 0.001 0.000 0.211 332 L C 2.758 179.663 176.870 0.060 0.000 1.071 332 L CA 1.199 56.086 54.840 0.077 0.000 0.749 332 L CB -0.272 41.880 42.059 0.156 0.000 0.890 332 L HN 0.258 nan 8.230 nan 0.000 0.431 333 L N -0.712 120.567 121.223 0.094 0.000 1.955 333 L HA -0.327 4.014 4.340 0.001 0.000 0.213 333 L C 2.468 179.285 176.870 -0.088 0.000 1.072 333 L CA 1.985 56.882 54.840 0.094 0.000 0.755 333 L CB -1.206 40.913 42.059 0.100 0.000 0.888 333 L HN 0.270 nan 8.230 nan 0.000 0.432 334 Y N 0.464 120.576 120.300 -0.313 0.000 2.102 334 Y HA -0.340 4.210 4.550 0.001 0.000 0.280 334 Y C 2.385 177.812 175.900 -0.790 0.000 1.178 334 Y CA 1.682 59.229 58.100 -0.921 0.000 1.146 334 Y CB -1.121 36.989 38.460 -0.583 0.000 0.968 334 Y HN 0.329 nan 8.280 nan 0.000 0.504 335 A N -0.823 121.738 122.820 -0.431 0.000 1.873 335 A HA -0.251 4.069 4.320 0.001 0.000 0.215 335 A C 2.302 179.688 177.584 -0.329 0.000 1.186 335 A CA 1.475 53.258 52.037 -0.424 0.000 0.616 335 A CB -1.689 17.161 19.000 -0.251 0.000 0.823 335 A HN 0.658 nan 8.150 nan 0.000 0.442 336 Y N 0.576 120.640 120.300 -0.393 0.000 2.256 336 Y HA -0.120 4.430 4.550 0.001 0.000 0.288 336 Y C 2.510 177.989 175.900 -0.702 0.000 1.155 336 Y CA 1.169 58.928 58.100 -0.569 0.000 1.203 336 Y CB -0.219 38.050 38.460 -0.319 0.000 0.980 336 Y HN 0.358 nan 8.280 nan 0.000 0.530 337 A N -0.232 122.022 122.820 -0.945 0.000 1.825 337 A HA -0.177 4.144 4.320 0.001 0.000 0.214 337 A C 2.236 179.384 177.584 -0.727 0.000 1.206 337 A CA 2.106 53.344 52.037 -1.331 0.000 0.609 337 A CB -1.413 16.579 19.000 -1.680 0.000 0.851 337 A HN 0.275 nan 8.150 nan 0.000 0.445 338 V N 0.307 119.853 119.914 -0.613 0.000 2.363 338 V HA -0.287 3.833 4.120 0.001 0.000 0.254 338 V C 2.664 178.537 176.094 -0.367 0.000 1.074 338 V CA 2.202 64.247 62.300 -0.425 0.000 1.069 338 V CB -1.598 29.933 31.823 -0.488 0.000 0.659 338 V HN 0.676 nan 8.190 nan 0.000 0.455 339 G N -0.331 108.194 108.800 -0.459 0.000 2.396 339 G HA2 -0.186 3.774 3.960 0.001 0.000 0.214 339 G HA3 -0.186 3.774 3.960 0.001 0.000 0.214 339 G C 1.828 176.490 174.900 -0.396 0.000 1.166 339 G CA 1.115 46.000 45.100 -0.358 0.000 0.793 339 G HN 0.661 nan 8.290 nan 0.000 0.533 340 S N 0.290 115.624 115.700 -0.610 0.000 2.421 340 S HA 0.067 4.538 4.470 0.001 0.000 0.224 340 S C 1.407 175.851 174.600 -0.260 0.000 1.035 340 S CA 0.833 58.742 58.200 -0.485 0.000 0.953 340 S CB -0.205 62.546 63.200 -0.749 0.000 0.810 340 S HN 0.499 nan 8.310 nan 0.000 0.497 341 S N 1.997 117.567 115.700 -0.217 0.000 2.466 341 S HA 0.798 5.269 4.470 0.001 0.000 0.313 341 S C 0.089 174.634 174.600 -0.091 0.000 1.078 341 S CA -0.574 57.566 58.200 -0.099 0.000 1.115 341 S CB 0.583 63.782 63.200 -0.000 0.000 1.006 341 S HN 0.668 nan 8.310 nan 0.000 0.487 342 A N 3.237 126.007 122.820 -0.082 0.000 2.366 342 A HA 0.300 4.621 4.320 0.001 0.000 0.250 342 A C 0.988 178.542 177.584 -0.049 0.000 1.099 342 A CA -0.345 51.649 52.037 -0.071 0.000 0.794 342 A CB 0.036 19.001 19.000 -0.059 0.000 1.056 342 A HN 0.819 nan 8.150 nan 0.000 0.499 343 D N -0.112 120.259 120.400 -0.047 0.000 2.087 343 D HA -0.002 4.639 4.640 0.001 0.000 0.210 343 D C 0.133 176.417 176.300 -0.027 0.000 0.973 343 D CA 0.824 54.804 54.000 -0.033 0.000 0.882 343 D CB -0.350 40.428 40.800 -0.036 0.000 1.019 343 D HN 0.348 nan 8.370 nan 0.000 0.450 344 L N 0.036 121.242 121.223 -0.029 0.000 2.728 344 L HA -0.150 4.190 4.340 0.001 0.000 0.527 344 L C -0.746 176.112 176.870 -0.021 0.000 1.002 344 L CA 0.256 55.082 54.840 -0.024 0.000 1.273 344 L CB -1.572 40.474 42.059 -0.022 0.000 1.435 344 L HN 0.558 nan 8.230 nan 0.000 0.711 345 A N 4.147 126.953 122.820 -0.023 0.000 2.562 345 A HA 0.422 4.743 4.320 0.001 0.000 0.305 345 A C -0.339 177.223 177.584 -0.036 0.000 1.059 345 A CA -0.370 51.652 52.037 -0.025 0.000 0.835 345 A CB 1.046 20.029 19.000 -0.028 0.000 1.299 345 A HN 0.707 nan 8.150 nan 0.000 0.392 346 Q N 1.146 120.929 119.800 -0.027 0.000 2.349 346 Q HA 0.140 4.480 4.340 0.001 0.000 0.287 346 Q C 0.331 176.278 176.000 -0.087 0.000 1.044 346 Q CA 0.529 56.313 55.803 -0.032 0.000 0.918 346 Q CB 0.543 29.272 28.738 -0.015 0.000 1.242 346 Q HN 0.715 nan 8.270 nan 0.000 0.405 347 Q N 2.844 122.560 119.800 -0.140 0.000 2.511 347 Q HA 0.179 4.519 4.340 0.001 0.000 0.236 347 Q C -0.340 175.303 176.000 -0.595 0.000 0.893 347 Q CA 0.712 56.276 55.803 -0.398 0.000 0.947 347 Q CB 0.655 29.084 28.738 -0.515 0.000 1.110 347 Q HN 0.539 nan 8.270 nan 0.000 0.591 348 F N 0.190 120.137 119.950 -0.005 0.000 2.598 348 F HA 0.540 5.067 4.527 0.001 0.000 0.327 348 F C 0.487 176.282 175.800 -0.008 0.000 1.057 348 F CA -0.982 57.015 58.000 -0.005 0.000 0.957 348 F CB 1.669 40.665 39.000 -0.007 0.000 1.278 348 F HN 0.124 nan 8.300 nan 0.000 0.484 349 C N -1.440 117.975 119.300 0.192 0.000 3.254 349 C HA 0.823 5.283 4.460 0.001 0.000 0.374 349 C C -1.119 173.909 174.990 0.063 0.000 1.710 349 C CA -1.013 58.059 59.018 0.090 0.000 1.149 349 C CB 1.386 29.153 27.740 0.045 0.000 2.019 349 C HN 0.658 nan 8.230 nan 0.000 0.427 350 V N 1.275 121.207 119.914 0.030 0.000 2.570 350 V HA 0.672 4.792 4.120 0.001 0.000 0.271 350 V C 1.195 177.293 176.094 0.006 0.000 1.005 350 V CA 0.598 62.909 62.300 0.018 0.000 1.111 350 V CB -0.340 31.488 31.823 0.009 0.000 1.259 350 V HN 2.418 nan 8.190 nan 0.000 0.571 351 G N 1.937 110.742 108.800 0.009 0.000 2.284 351 G HA2 -0.285 3.676 3.960 0.001 0.000 0.261 351 G HA3 -0.285 3.676 3.960 0.001 0.000 0.261 351 G C 0.075 174.962 174.900 -0.022 0.000 0.997 351 G CA 0.612 45.713 45.100 0.002 0.000 0.621 351 G HN 0.833 nan 8.290 nan 0.000 0.534 352 D N 0.752 121.131 120.400 -0.035 0.000 2.414 352 D HA 0.537 5.177 4.640 0.001 0.000 0.232 352 D C -0.117 176.131 176.300 -0.088 0.000 1.070 352 D CA -0.387 53.568 54.000 -0.076 0.000 0.839 352 D CB -0.057 40.707 40.800 -0.060 0.000 1.079 352 D HN 0.738 nan 8.370 nan 0.000 0.521 353 N N 1.013 119.618 118.700 -0.159 0.000 2.264 353 N HA 0.212 4.953 4.740 0.001 0.000 0.288 353 N C -1.004 174.376 175.510 -0.217 0.000 1.094 353 N CA -1.168 51.803 53.050 -0.131 0.000 0.817 353 N CB 1.800 40.260 38.487 -0.045 0.000 1.604 353 N HN 0.076 nan 8.380 nan 0.000 0.473 354 K N 2.492 122.829 120.400 -0.104 0.000 2.351 354 K HA 0.014 4.334 4.320 0.001 0.000 0.287 354 K C -0.923 175.709 176.600 0.053 0.000 1.068 354 K CA -0.151 56.091 56.287 -0.074 0.000 0.998 354 K CB -0.057 32.428 32.500 -0.025 0.000 0.968 354 K HN 0.664 nan 8.250 nan 0.000 0.464 355 Y N 3.843 124.138 120.300 -0.009 0.000 2.680 355 Y HA -0.131 4.420 4.550 0.001 0.000 0.356 355 Y C 2.145 178.039 175.900 -0.010 0.000 1.122 355 Y CA -0.467 57.627 58.100 -0.010 0.000 1.509 355 Y CB 0.449 38.904 38.460 -0.008 0.000 1.245 355 Y HN 0.782 nan 8.280 nan 0.000 0.513 356 T N 3.353 117.994 114.554 0.145 0.000 2.620 356 T HA -0.170 4.180 4.350 0.001 0.000 0.267 356 T C -1.213 173.520 174.700 0.056 0.000 1.044 356 T CA 0.480 62.623 62.100 0.071 0.000 1.161 356 T CB -0.959 67.934 68.868 0.041 0.000 0.862 356 T HN 0.307 nan 8.240 nan 0.000 0.438 357 P HA 0.253 nan 4.420 nan 0.000 0.268 357 P C -0.397 176.928 177.300 0.042 0.000 1.205 357 P CA -0.105 63.014 63.100 0.032 0.000 0.771 357 P CB 0.357 32.067 31.700 0.016 0.000 0.858 365 T N -1.922 112.641 114.554 0.015 0.000 2.709 365 T HA 0.208 4.559 4.350 0.001 0.000 0.174 365 T C 0.037 174.758 174.700 0.035 0.000 0.774 365 T CA 0.719 62.830 62.100 0.018 0.000 1.309 365 T CB 0.783 69.660 68.868 0.015 0.000 2.586 365 T HN 0.593 nan 8.240 nan 0.000 0.401 366 T N 1.626 116.205 114.554 0.041 0.000 2.907 366 T HA 0.289 4.639 4.350 0.001 0.000 0.298 366 T C 0.196 174.952 174.700 0.094 0.000 1.017 366 T CA 0.393 62.527 62.100 0.056 0.000 1.118 366 T CB -0.241 68.648 68.868 0.036 0.000 0.948 366 T HN 0.610 nan 8.240 nan 0.000 0.531 367 N N 0.495 119.279 118.700 0.141 0.000 2.809 367 N HA -0.182 4.558 4.740 0.001 0.000 0.244 367 N C -0.071 175.657 175.510 0.364 0.000 1.018 367 N CA 1.134 54.330 53.050 0.244 0.000 0.917 367 N CB -1.578 36.986 38.487 0.129 0.000 1.130 367 N HN 0.833 nan 8.380 nan 0.000 0.591 368 A N 0.923 123.864 122.820 0.202 0.000 2.451 368 A HA 0.411 4.731 4.320 0.001 0.000 0.266 368 A C -1.688 175.866 177.584 -0.050 0.000 1.119 368 A CA -0.683 51.408 52.037 0.090 0.000 0.786 368 A CB 0.242 19.253 19.000 0.019 0.000 1.061 368 A HN 0.082 nan 8.150 nan 0.000 0.503 369 P HA 0.335 nan 4.420 nan 0.000 0.278 369 P C -2.622 174.057 177.300 -1.036 0.000 1.238 369 P CA -1.332 61.017 63.100 -1.253 0.000 0.794 369 P CB -0.014 30.964 31.700 -1.204 0.000 0.955 370 P HA -0.002 nan 4.420 nan 0.000 0.270 370 P C 1.104 178.074 177.300 -0.550 0.000 1.221 370 P CA 0.170 62.731 63.100 -0.897 0.000 0.788 370 P CB 0.391 31.397 31.700 -1.157 0.000 0.904 371 Q N 0.196 119.829 119.800 -0.278 0.000 1.922 371 Q HA 0.024 4.364 4.340 0.001 0.000 0.201 371 Q C 1.607 177.608 176.000 0.002 0.000 0.979 371 Q CA 1.683 57.418 55.803 -0.114 0.000 0.841 371 Q CB -0.819 27.875 28.738 -0.074 0.000 0.903 371 Q HN 0.648 nan 8.270 nan 0.000 0.431 372 G N -0.018 108.822 108.800 0.067 0.000 2.975 372 G HA2 0.237 4.198 3.960 0.001 0.000 0.159 372 G HA3 0.237 4.198 3.960 0.001 0.000 0.159 372 G C -0.172 174.940 174.900 0.352 0.000 1.525 372 G CA -0.561 44.630 45.100 0.151 0.000 1.075 372 G HN 0.107 nan 8.290 nan 0.000 0.574 373 R N 0.239 120.934 120.500 0.326 0.000 2.903 373 R HA 0.248 4.589 4.340 0.001 0.000 0.363 373 R C -1.189 175.429 176.300 0.530 0.000 1.161 373 R CA -0.256 56.109 56.100 0.442 0.000 1.109 373 R CB 0.517 30.972 30.300 0.258 0.000 1.399 373 R HN 0.409 nan 8.270 nan 0.000 0.587 374 D N -0.339 120.353 120.400 0.487 0.000 2.225 374 D HA 0.069 4.710 4.640 0.001 0.000 0.248 374 D C 1.399 177.833 176.300 0.224 0.000 1.096 374 D CA -0.326 53.843 54.000 0.281 0.000 0.863 374 D CB 1.579 42.463 40.800 0.140 0.000 1.156 374 D HN -0.159 nan 8.370 nan 0.000 0.450 375 V N 3.378 123.159 119.914 -0.222 0.000 2.332 375 V HA -0.231 3.889 4.120 0.001 0.000 0.248 375 V C 2.115 178.050 176.094 -0.264 0.000 1.055 375 V CA 1.474 63.344 62.300 -0.717 0.000 1.038 375 V CB -0.616 30.703 31.823 -0.841 0.000 0.651 375 V HN 0.600 nan 8.190 nan 0.000 0.450 376 V N -0.493 119.352 119.914 -0.114 0.000 2.407 376 V HA -0.159 3.962 4.120 0.001 0.000 0.245 376 V C 2.381 178.499 176.094 0.041 0.000 1.041 376 V CA 1.553 63.832 62.300 -0.035 0.000 1.040 376 V CB -0.715 31.090 31.823 -0.029 0.000 0.671 376 V HN 0.531 nan 8.190 nan 0.000 0.455 377 E N -0.657 119.575 120.200 0.052 0.000 2.085 377 E HA -0.250 4.100 4.350 0.001 0.000 0.194 377 E C 2.051 178.686 176.600 0.059 0.000 0.994 377 E CA 1.992 58.402 56.400 0.017 0.000 0.801 377 E CB -0.184 29.483 29.700 -0.054 0.000 0.743 377 E HN 0.726 nan 8.360 nan 0.000 0.453 378 W N 0.942 122.318 121.300 0.126 0.000 2.408 378 W HA -0.021 4.639 4.660 0.001 0.000 0.311 378 W C 2.245 178.976 176.519 0.352 0.000 1.190 378 W CA 0.275 57.787 57.345 0.278 0.000 1.321 378 W CB -0.577 29.082 29.460 0.332 0.000 1.143 378 W HN 0.023 nan 8.180 nan 0.000 0.501 379 L N 0.168 121.618 121.223 0.378 0.000 2.021 379 L HA -0.258 4.083 4.340 0.001 0.000 0.215 379 L C 2.543 179.595 176.870 0.303 0.000 1.074 379 L CA 1.854 56.857 54.840 0.272 0.000 0.760 379 L CB -1.229 40.873 42.059 0.070 0.000 0.889 379 L HN 0.189 nan 8.230 nan 0.000 0.433 380 G N -1.385 107.550 108.800 0.225 0.000 2.421 380 G HA2 -0.350 3.611 3.960 0.001 0.000 0.216 380 G HA3 -0.350 3.611 3.960 0.001 0.000 0.216 380 G C 1.208 176.234 174.900 0.210 0.000 1.171 380 G CA 0.646 45.847 45.100 0.169 0.000 0.775 380 G HN 0.600 nan 8.290 nan 0.000 0.543 381 W N 0.449 121.803 121.300 0.089 0.000 2.374 381 W HA 0.027 4.687 4.660 0.001 0.000 0.288 381 W C 1.962 178.595 176.519 0.190 0.000 1.218 381 W CA 1.042 58.432 57.345 0.075 0.000 1.245 381 W CB -0.242 29.196 29.460 -0.037 0.000 1.126 381 W HN 0.110 nan 8.180 nan 0.000 0.545 382 F N 1.449 121.498 119.950 0.165 0.000 2.098 382 F HA -0.127 4.401 4.527 0.001 0.000 0.294 382 F C 2.494 178.233 175.800 -0.101 0.000 1.107 382 F CA 2.171 60.164 58.000 -0.011 0.000 1.234 382 F CB -0.775 38.372 39.000 0.246 0.000 1.002 382 F HN -0.246 nan 8.300 nan 0.000 0.472 383 E N 0.405 120.666 120.200 0.101 0.000 2.164 383 E HA -0.324 4.026 4.350 0.001 0.000 0.206 383 E C 1.872 178.377 176.600 -0.159 0.000 1.032 383 E CA 2.023 58.411 56.400 -0.020 0.000 0.832 383 E CB -0.632 29.091 29.700 0.038 0.000 0.742 383 E HN 0.463 nan 8.360 nan 0.000 0.460 384 D N 0.305 120.586 120.400 -0.198 0.000 2.092 384 D HA -0.151 4.489 4.640 0.001 0.000 0.193 384 D C 1.336 177.408 176.300 -0.378 0.000 0.994 384 D CA 1.067 54.906 54.000 -0.269 0.000 0.828 384 D CB -0.151 40.456 40.800 -0.323 0.000 0.963 384 D HN -0.024 nan 8.370 nan 0.000 0.450 385 Q N 0.190 119.627 119.800 -0.606 0.000 2.362 385 Q HA 0.162 4.502 4.340 0.001 0.000 0.215 385 Q C -0.498 175.216 176.000 -0.476 0.000 0.944 385 Q CA 0.143 55.594 55.803 -0.588 0.000 0.964 385 Q CB -1.000 27.256 28.738 -0.803 0.000 0.998 385 Q HN 0.324 nan 8.270 nan 0.000 0.488 386 N N 0.140 118.622 118.700 -0.363 0.000 2.782 386 N HA -0.243 4.498 4.740 0.001 0.000 0.251 386 N C -1.069 174.240 175.510 -0.336 0.000 1.101 386 N CA 0.440 53.328 53.050 -0.270 0.000 0.764 386 N CB -0.580 37.787 38.487 -0.200 0.000 1.122 386 N HN 0.327 nan 8.380 nan 0.000 0.561 387 R N -0.900 119.266 120.500 -0.558 0.000 3.158 387 R HA -0.210 4.130 4.340 0.001 0.000 0.244 387 R C -0.615 175.337 176.300 -0.580 0.000 0.900 387 R CA 1.145 56.813 56.100 -0.720 0.000 0.618 387 R CB -1.263 28.988 30.300 -0.082 0.000 1.061 387 R HN 0.449 nan 8.270 nan 0.000 0.471 388 K N 0.651 120.556 120.400 -0.825 0.000 2.571 388 K HA 0.256 4.576 4.320 0.001 0.000 0.252 388 K C -2.660 173.848 176.600 -0.155 0.000 0.956 388 K CA -1.830 54.314 56.287 -0.239 0.000 0.822 388 K CB 1.904 34.318 32.500 -0.144 0.000 1.286 388 K HN -0.217 nan 8.250 nan 0.000 0.439 389 P HA -0.061 nan 4.420 nan 0.000 0.261 389 P C 0.018 177.366 177.300 0.080 0.000 1.183 389 P CA 0.168 63.397 63.100 0.215 0.000 0.761 389 P CB 0.338 32.192 31.700 0.256 0.000 0.785 390 T N 1.936 116.529 114.554 0.065 0.000 2.701 390 T HA 0.150 4.501 4.350 0.001 0.000 0.303 390 T C -1.698 173.023 174.700 0.035 0.000 1.030 390 T CA -1.111 61.011 62.100 0.038 0.000 1.010 390 T CB -0.243 68.687 68.868 0.102 0.000 1.007 390 T HN 0.156 nan 8.240 nan 0.000 0.532 391 P HA 0.070 nan 4.420 nan 0.000 0.219 391 P C 1.108 178.434 177.300 0.043 0.000 1.154 391 P CA 0.787 63.913 63.100 0.044 0.000 0.826 391 P CB -0.033 31.695 31.700 0.047 0.000 0.795 392 D N -0.101 120.332 120.400 0.055 0.000 2.117 392 D HA -0.160 4.481 4.640 0.001 0.000 0.198 392 D C 1.892 178.188 176.300 -0.005 0.000 0.982 392 D CA 1.176 55.224 54.000 0.079 0.000 0.828 392 D CB -0.524 40.371 40.800 0.158 0.000 0.967 392 D HN 0.068 nan 8.370 nan 0.000 0.464 393 M N -1.259 118.184 119.600 -0.261 0.000 2.254 393 M HA 0.002 4.482 4.480 0.001 0.000 0.265 393 M C 1.995 178.194 176.300 -0.169 0.000 1.066 393 M CA 1.063 55.997 55.300 -0.610 0.000 1.123 393 M CB -0.231 31.658 32.600 -1.185 0.000 1.388 393 M HN 0.007 nan 8.290 nan 0.000 0.425 394 M N 0.906 120.470 119.600 -0.060 0.000 2.254 394 M HA -0.089 4.392 4.480 0.001 0.000 0.265 394 M C 2.148 178.453 176.300 0.008 0.000 1.066 394 M CA 1.675 56.978 55.300 0.004 0.000 1.123 394 M CB -0.309 32.339 32.600 0.080 0.000 1.388 394 M HN 0.365 nan 8.290 nan 0.000 0.425 395 Q N -1.174 118.648 119.800 0.037 0.000 2.167 395 Q HA -0.173 4.167 4.340 0.001 0.000 0.202 395 Q C 1.845 177.876 176.000 0.052 0.000 0.970 395 Q CA 1.775 57.609 55.803 0.052 0.000 0.855 395 Q CB -0.606 28.177 28.738 0.075 0.000 0.911 395 Q HN 0.713 nan 8.270 nan 0.000 0.438 396 Y N -0.286 119.984 120.300 -0.050 0.000 2.145 396 Y HA -0.239 4.311 4.550 0.001 0.000 0.286 396 Y C 2.009 177.829 175.900 -0.133 0.000 1.145 396 Y CA 1.752 59.832 58.100 -0.033 0.000 1.148 396 Y CB -0.333 38.175 38.460 0.080 0.000 0.981 396 Y HN 0.192 nan 8.280 nan 0.000 0.507 397 A N 0.325 123.002 122.820 -0.238 0.000 1.908 397 A HA -0.266 4.055 4.320 0.001 0.000 0.218 397 A C 2.251 179.639 177.584 -0.326 0.000 1.181 397 A CA 2.075 53.777 52.037 -0.557 0.000 0.627 397 A CB -0.781 17.403 19.000 -1.360 0.000 0.818 397 A HN 0.550 nan 8.150 nan 0.000 0.445 398 K N -0.549 119.760 120.400 -0.151 0.000 2.026 398 K HA -0.130 4.191 4.320 0.001 0.000 0.208 398 K C 2.296 178.847 176.600 -0.082 0.000 1.048 398 K CA 1.270 57.536 56.287 -0.035 0.000 0.929 398 K CB -0.199 32.310 32.500 0.015 0.000 0.713 398 K HN 0.424 nan 8.250 nan 0.000 0.439 399 R N -0.149 120.273 120.500 -0.130 0.000 2.127 399 R HA -0.110 4.231 4.340 0.001 0.000 0.238 399 R C 2.260 178.444 176.300 -0.194 0.000 1.134 399 R CA 1.212 57.226 56.100 -0.144 0.000 0.975 399 R CB -0.259 29.953 30.300 -0.147 0.000 0.865 399 R HN 0.248 nan 8.270 nan 0.000 0.447 400 A N 0.524 123.167 122.820 -0.295 0.000 2.014 400 A HA -0.075 4.246 4.320 0.001 0.000 0.218 400 A C 2.121 179.612 177.584 -0.154 0.000 1.163 400 A CA 1.493 53.360 52.037 -0.283 0.000 0.652 400 A CB -0.043 18.712 19.000 -0.409 0.000 0.808 400 A HN 0.267 nan 8.150 nan 0.000 0.449 401 V N -2.765 117.092 119.914 -0.096 0.000 3.455 401 V HA 0.246 4.367 4.120 0.001 0.000 0.250 401 V C 1.259 177.342 176.094 -0.017 0.000 1.230 401 V CA 0.361 62.646 62.300 -0.026 0.000 1.105 401 V CB -1.237 30.622 31.823 0.059 0.000 0.850 401 V HN 0.554 nan 8.190 nan 0.000 0.461 402 M N 1.736 121.323 119.600 -0.022 0.000 2.198 402 M HA 0.285 4.765 4.480 0.001 0.000 0.292 402 M C 1.338 177.620 176.300 -0.029 0.000 1.150 402 M CA 1.180 56.469 55.300 -0.019 0.000 1.168 402 M CB -0.071 32.517 32.600 -0.019 0.000 1.388 402 M HN 0.938 nan 8.290 nan 0.000 0.447 403 S N -1.707 113.978 115.700 -0.024 0.000 3.017 403 S HA -0.179 4.292 4.470 0.001 0.000 0.283 403 S C -0.156 174.427 174.600 -0.029 0.000 1.304 403 S CA 1.130 59.314 58.200 -0.027 0.000 1.224 403 S CB -2.372 60.809 63.200 -0.032 0.000 1.480 403 S HN 0.716 nan 8.310 nan 0.000 0.698 404 L N 1.147 122.354 121.223 -0.027 0.000 2.397 404 L HA 0.595 4.935 4.340 0.001 0.000 0.271 404 L C 0.547 177.405 176.870 -0.019 0.000 1.148 404 L CA 0.073 54.898 54.840 -0.025 0.000 0.825 404 L CB 1.207 43.252 42.059 -0.023 0.000 1.117 404 L HN 0.460 nan 8.230 nan 0.000 0.456 405 Q N 0.240 120.029 119.800 -0.019 0.000 2.495 405 Q HA 0.544 4.885 4.340 0.001 0.000 0.287 405 Q C -0.103 175.888 176.000 -0.014 0.000 1.078 405 Q CA 0.003 55.797 55.803 -0.015 0.000 0.793 405 Q CB 2.210 30.939 28.738 -0.015 0.000 1.459 405 Q HN 0.719 nan 8.270 nan 0.000 0.422 406 G N 1.255 110.048 108.800 -0.012 0.000 2.291 406 G HA2 -0.217 3.743 3.960 0.001 0.000 0.271 406 G HA3 -0.217 3.743 3.960 0.001 0.000 0.271 406 G C -0.731 174.163 174.900 -0.010 0.000 1.099 406 G CA -0.077 45.016 45.100 -0.011 0.000 0.919 406 G HN 0.348 nan 8.290 nan 0.000 0.496 407 L N 0.486 121.704 121.223 -0.007 0.000 2.260 407 L HA 0.406 4.747 4.340 0.001 0.000 0.289 407 L C 1.414 178.285 176.870 0.001 0.000 1.057 407 L CA -0.803 54.035 54.840 -0.003 0.000 0.811 407 L CB 0.703 42.761 42.059 -0.002 0.000 1.184 407 L HN 0.262 nan 8.230 nan 0.000 0.429 408 R N 1.910 122.412 120.500 0.003 0.000 2.738 408 R HA 0.135 4.475 4.340 0.001 0.000 0.268 408 R C -0.024 176.286 176.300 0.016 0.000 1.062 408 R CA -0.256 55.849 56.100 0.007 0.000 1.158 408 R CB 0.695 30.999 30.300 0.007 0.000 1.046 408 R HN 0.529 nan 8.270 nan 0.000 0.493 409 E N 1.159 121.370 120.200 0.018 0.000 2.283 409 E HA 0.025 4.375 4.350 0.001 0.000 0.271 409 E C -0.394 176.228 176.600 0.037 0.000 1.031 409 E CA -0.516 55.898 56.400 0.023 0.000 0.868 409 E CB 0.681 30.392 29.700 0.017 0.000 1.094 409 E HN 0.313 nan 8.360 nan 0.000 0.401 410 K N 1.303 121.732 120.400 0.048 0.000 3.071 410 K HA -0.149 4.172 4.320 0.001 0.000 0.265 410 K C -0.949 175.702 176.600 0.084 0.000 1.060 410 K CA 1.056 57.385 56.287 0.069 0.000 0.767 410 K CB -1.888 30.650 32.500 0.062 0.000 1.241 410 K HN 0.752 nan 8.250 nan 0.000 0.486 411 T N -2.440 112.163 114.554 0.081 0.000 2.950 411 T HA 0.542 4.892 4.350 0.001 0.000 0.288 411 T C 1.506 176.267 174.700 0.101 0.000 1.035 411 T CA -0.469 61.679 62.100 0.079 0.000 1.028 411 T CB 1.289 70.185 68.868 0.047 0.000 1.109 411 T HN 0.124 nan 8.240 nan 0.000 0.514 412 I N -0.758 119.847 120.570 0.059 0.000 2.928 412 I HA 0.279 4.449 4.170 0.001 0.000 0.266 412 I C 2.155 178.299 176.117 0.045 0.000 1.234 412 I CA 0.794 62.101 61.300 0.011 0.000 1.483 412 I CB -1.180 36.702 38.000 -0.197 0.000 1.097 412 I HN 0.745 nan 8.210 nan 0.000 0.455 413 G N 1.327 110.144 108.800 0.027 0.000 2.433 413 G HA2 -0.302 3.659 3.960 0.001 0.000 0.216 413 G HA3 -0.302 3.659 3.960 0.001 0.000 0.216 413 G C 1.694 176.624 174.900 0.050 0.000 1.186 413 G CA 0.944 46.059 45.100 0.025 0.000 0.779 413 G HN 0.502 nan 8.290 nan 0.000 0.543 414 K N -0.718 119.715 120.400 0.055 0.000 2.147 414 K HA -0.137 4.183 4.320 0.001 0.000 0.205 414 K C 2.122 178.750 176.600 0.046 0.000 1.049 414 K CA 1.136 57.446 56.287 0.039 0.000 0.936 414 K CB -0.404 32.117 32.500 0.034 0.000 0.722 414 K HN 0.378 nan 8.250 nan 0.000 0.446 415 Y N 0.547 120.833 120.300 -0.023 0.000 2.114 415 Y HA -0.197 4.353 4.550 0.001 0.000 0.284 415 Y C 2.025 177.892 175.900 -0.054 0.000 1.143 415 Y CA 1.899 59.978 58.100 -0.035 0.000 1.135 415 Y CB -0.580 37.888 38.460 0.014 0.000 0.980 415 Y HN 0.132 nan 8.280 nan 0.000 0.499 416 A N 0.259 123.201 122.820 0.202 0.000 1.933 416 A HA -0.192 4.128 4.320 0.001 0.000 0.218 416 A C 2.291 179.911 177.584 0.062 0.000 1.175 416 A CA 1.835 53.979 52.037 0.178 0.000 0.628 416 A CB -0.762 18.387 19.000 0.249 0.000 0.814 416 A HN 0.543 nan 8.150 nan 0.000 0.444 417 K N -0.211 120.202 120.400 0.021 0.000 2.057 417 K HA -0.100 4.220 4.320 0.001 0.000 0.207 417 K C 2.167 178.724 176.600 -0.071 0.000 1.049 417 K CA 1.548 57.836 56.287 0.001 0.000 0.931 417 K CB -0.171 32.325 32.500 -0.007 0.000 0.714 417 K HN 0.414 nan 8.250 nan 0.000 0.440 418 S N 0.589 116.196 115.700 -0.155 0.000 2.399 418 S HA -0.144 4.327 4.470 0.001 0.000 0.231 418 S C 1.694 176.111 174.600 -0.306 0.000 1.022 418 S CA 1.468 59.540 58.200 -0.213 0.000 0.983 418 S CB -0.140 62.913 63.200 -0.244 0.000 0.803 418 S HN 0.379 nan 8.310 nan 0.000 0.480 419 E N 0.151 120.059 120.200 -0.487 0.000 2.170 419 E HA 0.090 4.441 4.350 0.001 0.000 0.191 419 E C 1.098 177.341 176.600 -0.594 0.000 0.981 419 E CA 0.966 56.955 56.400 -0.686 0.000 0.830 419 E CB -0.019 29.041 29.700 -1.066 0.000 0.775 419 E HN 0.615 nan 8.360 nan 0.000 0.470 420 F N -0.849 119.061 119.950 -0.067 0.000 2.740 420 F HA 0.238 4.765 4.527 0.001 0.000 0.304 420 F C 0.542 176.321 175.800 -0.034 0.000 1.098 420 F CA -0.587 57.394 58.000 -0.031 0.000 1.258 420 F CB 0.721 39.711 39.000 -0.016 0.000 1.061 420 F HN -0.157 nan 8.300 nan 0.000 0.598 421 D N 2.904 123.366 120.400 0.103 0.000 2.441 421 D HA 0.271 4.912 4.640 0.001 0.000 0.221 421 D C -0.385 175.925 176.300 0.016 0.000 1.156 421 D CA 0.235 54.265 54.000 0.049 0.000 0.896 421 D CB -0.157 40.657 40.800 0.023 0.000 1.028 421 D HN 0.366 nan 8.370 nan 0.000 0.509 422 K N 0.000 120.415 120.400 0.026 0.000 2.780 422 K HA 0.000 4.321 4.320 0.001 0.000 0.191 422 K CA 0.000 56.294 56.287 0.011 0.000 0.838 422 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 422 K HN 0.000 nan 8.250 nan 0.000 0.543