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 3ada_1_B DATA FIRST_RESID 6 DATA SEQUENCE EHPEFLWNNP EPKKSYDVVI VGGGGHGLAT AYYLAKNHGI TNVAVLEKGW DATA SEQUENCE LAGGNMARNT TIIRSNYLWD ESAGIYEKSL KLWEELPEEL EYDFLFSQRG DATA SEQUENCE VLNLAHTLGD VRESIRRVEA NKFNGVDAEW LTPEQVKEVC PIINTGDNIR DATA SEQUENCE YPVMGATYQP RAGIAKHDHV AWAFARKANE MGVDIIQNCE VTGFLKDGEK DATA SEQUENCE VTGVKTTRGT ILAGKVALAG AGHSSVLAEL AGFELPIQSH PLQALVSELF DATA SEQUENCE EPVHPTVVMS NHIHVYVSQA HKGELVMGAG IDSYNGYGQR GAFHVIEEQM DATA SEQUENCE AAAVELFPIF ARAHVLRTWG GIVDTTMDAS PIISKTPIQN LYVNCGWGTG DATA SEQUENCE GFKGTPGAGY TLAHTIAHDE PHKLNAPFAL ERFETGHLID EHGAAAV 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.216 176.600 -0.640 0.000 1.382 6 E CA 0.000 56.200 56.400 -0.333 0.000 0.976 6 E CB 0.000 29.597 29.700 -0.171 0.000 0.812 7 H N 2.017 120.989 119.070 -0.164 0.000 2.716 7 H HA 0.372 4.928 4.556 -0.001 0.000 0.260 7 H C -2.441 172.793 175.328 -0.158 0.000 1.280 7 H CA -1.564 54.411 56.048 -0.122 0.000 1.506 7 H CB 0.901 30.638 29.762 -0.043 0.000 1.514 7 H HN 0.077 nan 8.280 nan 0.000 0.502 8 P HA 0.038 nan 4.420 nan 0.000 0.268 8 P C 1.155 178.425 177.300 -0.050 0.000 1.205 8 P CA -0.108 62.933 63.100 -0.098 0.000 0.771 8 P CB 1.608 33.246 31.700 -0.103 0.000 0.858 9 E N 0.634 120.823 120.200 -0.017 0.000 2.338 9 E HA -0.055 4.295 4.350 -0.001 0.000 0.197 9 E C -0.385 176.242 176.600 0.045 0.000 1.007 9 E CA 0.338 56.735 56.400 -0.005 0.000 0.849 9 E CB 0.043 29.748 29.700 0.009 0.000 0.774 9 E HN 0.407 nan 8.360 nan 0.000 0.506 10 F N -0.344 119.542 119.950 -0.107 0.000 2.561 10 F HA 0.281 4.808 4.527 -0.001 0.000 0.313 10 F C -0.235 175.492 175.800 -0.123 0.000 1.126 10 F CA -0.778 57.148 58.000 -0.124 0.000 0.918 10 F CB 1.157 40.117 39.000 -0.067 0.000 1.199 10 F HN -0.249 nan 8.300 nan 0.000 0.444 11 L N 3.258 123.875 121.223 -1.009 0.000 2.433 11 L HA 0.312 4.652 4.340 -0.001 0.000 0.200 11 L C -1.025 175.425 176.870 -0.701 0.000 1.059 11 L CA 0.120 54.517 54.840 -0.737 0.000 0.835 11 L CB 0.398 41.877 42.059 -0.966 0.000 1.076 11 L HN 0.708 nan 8.230 nan 0.000 0.481 12 W N -1.669 118.965 121.300 -1.110 0.000 3.161 12 W HA 0.402 5.062 4.660 -0.001 0.000 0.314 12 W C -1.649 174.651 176.519 -0.365 0.000 1.245 12 W CA -1.268 55.752 57.345 -0.542 0.000 1.191 12 W CB 0.000 29.338 29.460 -0.204 0.000 1.392 12 W HN -0.295 nan 8.180 nan 0.000 0.568 13 N N 1.337 120.261 118.700 0.373 0.000 2.492 13 N HA 0.286 5.025 4.740 -0.001 0.000 0.289 13 N C -1.038 174.676 175.510 0.340 0.000 1.133 13 N CA -0.595 52.676 53.050 0.368 0.000 0.961 13 N CB 1.218 39.908 38.487 0.338 0.000 1.186 13 N HN 0.565 nan 8.380 nan 0.000 0.493 14 N N 1.248 120.102 118.700 0.257 0.000 3.194 14 N HA 0.225 4.965 4.740 -0.001 0.000 0.271 14 N C -2.280 173.306 175.510 0.127 0.000 1.308 14 N CA -0.887 52.277 53.050 0.189 0.000 1.042 14 N CB 0.667 39.264 38.487 0.182 0.000 1.310 14 N HN 0.378 nan 8.380 nan 0.000 0.502 15 P HA 0.195 nan 4.420 nan 0.000 0.281 15 P C -0.300 177.048 177.300 0.080 0.000 1.249 15 P CA -0.348 62.811 63.100 0.099 0.000 0.810 15 P CB 1.106 32.873 31.700 0.111 0.000 1.008 16 E N 2.200 122.443 120.200 0.072 0.000 2.442 16 E HA 0.074 4.423 4.350 -0.001 0.000 0.262 16 E C -1.791 174.862 176.600 0.088 0.000 1.004 16 E CA -1.061 55.378 56.400 0.064 0.000 0.928 16 E CB -0.584 29.147 29.700 0.052 0.000 0.937 16 E HN 0.395 nan 8.360 nan 0.000 0.446 17 P HA 0.066 nan 4.420 nan 0.000 0.271 17 P C -0.291 177.097 177.300 0.146 0.000 1.216 17 P CA 0.120 63.313 63.100 0.154 0.000 0.771 17 P CB 0.691 32.460 31.700 0.115 0.000 0.864 18 K N 1.551 122.064 120.400 0.188 0.000 2.118 18 K HA 0.146 4.465 4.320 -0.001 0.000 0.240 18 K C 1.459 178.034 176.600 -0.042 0.000 1.035 18 K CA -0.610 55.654 56.287 -0.038 0.000 0.899 18 K CB 0.605 32.915 32.500 -0.316 0.000 1.085 18 K HN 0.325 nan 8.250 nan 0.000 0.498 19 K N 0.325 120.662 120.400 -0.104 0.000 2.217 19 K HA -0.070 4.250 4.320 -0.001 0.000 0.202 19 K C 0.056 176.625 176.600 -0.051 0.000 1.051 19 K CA 0.981 57.237 56.287 -0.052 0.000 0.952 19 K CB 0.248 32.715 32.500 -0.055 0.000 0.736 19 K HN 0.631 nan 8.250 nan 0.000 0.453 20 S N -2.143 113.452 115.700 -0.176 0.000 2.643 20 S HA 0.484 4.954 4.470 -0.001 0.000 0.270 20 S C -1.458 172.925 174.600 -0.363 0.000 1.166 20 S CA -1.063 57.072 58.200 -0.108 0.000 0.815 20 S CB 1.035 64.202 63.200 -0.055 0.000 1.139 20 S HN 0.096 nan 8.310 nan 0.000 0.472 21 Y N -0.307 120.003 120.300 0.017 0.000 2.581 21 Y HA 0.378 4.927 4.550 -0.001 0.000 0.337 21 Y C 0.284 176.196 175.900 0.021 0.000 1.108 21 Y CA -0.939 57.172 58.100 0.018 0.000 1.033 21 Y CB 1.309 39.780 38.460 0.019 0.000 1.318 21 Y HN 0.638 nan 8.280 nan 0.000 0.459 22 D N 0.480 120.980 120.400 0.166 0.000 2.144 22 D HA -0.021 4.619 4.640 -0.001 0.000 0.199 22 D C -0.194 176.176 176.300 0.117 0.000 0.984 22 D CA 1.640 55.705 54.000 0.108 0.000 0.834 22 D CB 0.260 41.103 40.800 0.072 0.000 0.955 22 D HN 0.104 nan 8.370 nan 0.000 0.465 23 V N 0.761 120.755 119.914 0.133 0.000 2.623 23 V HA 0.307 4.426 4.120 -0.001 0.000 0.304 23 V C -0.304 175.826 176.094 0.060 0.000 1.054 23 V CA -0.857 61.499 62.300 0.093 0.000 0.882 23 V CB 2.726 34.581 31.823 0.054 0.000 1.002 23 V HN -0.303 nan 8.190 nan 0.000 0.424 24 V N 6.123 126.074 119.914 0.062 0.000 2.370 24 V HA 0.500 4.619 4.120 -0.001 0.000 0.283 24 V C -0.145 175.963 176.094 0.022 0.000 1.023 24 V CA -0.331 61.967 62.300 -0.004 0.000 0.857 24 V CB 1.666 33.500 31.823 0.018 0.000 0.985 24 V HN 0.700 nan 8.190 nan 0.000 0.443 25 I N 5.519 126.072 120.570 -0.028 0.000 2.312 25 I HA 0.339 4.508 4.170 -0.001 0.000 0.290 25 I C -0.276 175.834 176.117 -0.011 0.000 1.008 25 I CA -0.643 60.658 61.300 0.001 0.000 1.226 25 I CB 1.715 39.702 38.000 -0.022 0.000 1.371 25 I HN 0.258 nan 8.210 nan 0.000 0.468 26 V N 5.912 125.850 119.914 0.040 0.000 2.353 26 V HA 0.708 4.827 4.120 -0.001 0.000 0.264 26 V C 0.545 176.646 176.094 0.012 0.000 1.049 26 V CA -0.326 61.990 62.300 0.027 0.000 0.896 26 V CB 0.389 32.268 31.823 0.093 0.000 1.025 26 V HN 1.060 nan 8.190 nan 0.000 0.475 27 G N 3.386 112.162 108.800 -0.041 0.000 3.305 27 G HA2 0.179 4.138 3.960 -0.001 0.000 0.649 27 G HA3 0.179 4.138 3.960 -0.001 0.000 0.649 27 G C 0.094 174.940 174.900 -0.090 0.000 1.255 27 G CA -0.519 44.544 45.100 -0.062 0.000 1.137 27 G HN 1.092 nan 8.290 nan 0.000 0.535 28 G N 0.698 109.420 108.800 -0.129 0.000 3.562 28 G HA2 0.610 4.570 3.960 -0.001 0.000 0.279 28 G HA3 0.610 4.570 3.960 -0.001 0.000 0.279 28 G C 0.973 175.783 174.900 -0.151 0.000 1.314 28 G CA 0.913 45.924 45.100 -0.149 0.000 1.189 28 G HN 1.175 nan 8.290 nan 0.000 0.562 29 G N -0.343 108.377 108.800 -0.135 0.000 2.508 29 G HA2 0.409 4.368 3.960 -0.001 0.000 0.278 29 G HA3 0.409 4.368 3.960 -0.001 0.000 0.278 29 G C 1.358 176.193 174.900 -0.108 0.000 1.389 29 G CA 0.107 45.126 45.100 -0.134 0.000 1.050 29 G HN 0.248 nan 8.290 nan 0.000 0.522 30 G N -1.457 107.292 108.800 -0.085 0.000 2.476 30 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.218 30 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.218 30 G C 1.443 176.258 174.900 -0.141 0.000 1.164 30 G CA 1.319 46.371 45.100 -0.080 0.000 0.768 30 G HN 0.725 nan 8.290 nan 0.000 0.560 31 H N 0.110 119.004 119.070 -0.294 0.000 2.326 31 H HA -0.027 4.528 4.556 -0.001 0.000 0.301 31 H C 2.995 178.184 175.328 -0.230 0.000 1.081 31 H CA 0.346 56.206 56.048 -0.314 0.000 1.334 31 H CB -0.131 29.456 29.762 -0.292 0.000 1.385 31 H HN 0.417 nan 8.280 nan 0.000 0.504 32 G N 1.301 110.078 108.800 -0.039 0.000 2.491 32 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.218 32 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.218 32 G C 1.715 176.553 174.900 -0.104 0.000 1.180 32 G CA 0.888 45.952 45.100 -0.061 0.000 0.774 32 G HN 0.187 nan 8.290 nan 0.000 0.562 33 L N 0.730 121.867 121.223 -0.144 0.000 2.093 33 L HA 0.018 4.357 4.340 -0.001 0.000 0.208 33 L C 3.373 180.094 176.870 -0.248 0.000 1.085 33 L CA 0.984 55.740 54.840 -0.141 0.000 0.755 33 L CB -0.383 41.626 42.059 -0.083 0.000 0.904 33 L HN 0.296 nan 8.230 nan 0.000 0.435 34 A N -0.442 122.031 122.820 -0.578 0.000 1.930 34 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 34 A C 2.384 179.885 177.584 -0.139 0.000 1.175 34 A CA 2.140 53.677 52.037 -0.832 0.000 0.627 34 A CB -0.847 17.483 19.000 -1.116 0.000 0.815 34 A HN 0.372 nan 8.150 nan 0.000 0.443 35 T N 0.441 114.934 114.554 -0.102 0.000 2.708 35 T HA -0.059 4.290 4.350 -0.001 0.000 0.266 35 T C 2.225 176.954 174.700 0.049 0.000 1.037 35 T CA 1.621 63.726 62.100 0.009 0.000 1.146 35 T CB -0.467 68.391 68.868 -0.017 0.000 0.865 35 T HN 0.598 nan 8.240 nan 0.000 0.435 36 A N 0.389 123.217 122.820 0.014 0.000 1.940 36 A HA -0.121 4.199 4.320 -0.001 0.000 0.219 36 A C 2.094 179.717 177.584 0.066 0.000 1.176 36 A CA 1.652 53.707 52.037 0.030 0.000 0.631 36 A CB -0.923 18.085 19.000 0.014 0.000 0.814 36 A HN 0.651 nan 8.150 nan 0.000 0.446 37 Y N -1.290 118.982 120.300 -0.046 0.000 2.184 37 Y HA -0.162 4.387 4.550 -0.001 0.000 0.290 37 Y C 2.043 177.840 175.900 -0.172 0.000 1.129 37 Y CA 1.785 59.832 58.100 -0.089 0.000 1.144 37 Y CB -0.319 38.130 38.460 -0.019 0.000 0.995 37 Y HN 0.332 nan 8.280 nan 0.000 0.513 38 Y N -0.871 119.454 120.300 0.041 0.000 2.373 38 Y HA -0.142 4.407 4.550 -0.001 0.000 0.293 38 Y C 2.126 177.974 175.900 -0.087 0.000 1.129 38 Y CA 0.497 58.542 58.100 -0.093 0.000 1.226 38 Y CB -0.514 37.938 38.460 -0.012 0.000 1.000 38 Y HN 0.161 nan 8.280 nan 0.000 0.549 39 L N 0.060 121.348 121.223 0.109 0.000 1.971 39 L HA -0.289 4.050 4.340 -0.001 0.000 0.215 39 L C 2.525 179.404 176.870 0.016 0.000 1.072 39 L CA 2.171 57.066 54.840 0.091 0.000 0.758 39 L CB -1.544 40.541 42.059 0.042 0.000 0.889 39 L HN 0.231 nan 8.230 nan 0.000 0.433 40 A N -1.401 121.376 122.820 -0.071 0.000 1.873 40 A HA -0.225 4.094 4.320 -0.001 0.000 0.215 40 A C 2.395 179.849 177.584 -0.217 0.000 1.186 40 A CA 1.902 53.866 52.037 -0.121 0.000 0.616 40 A CB -0.448 18.482 19.000 -0.118 0.000 0.823 40 A HN 0.306 nan 8.150 nan 0.000 0.442 41 K N 0.066 120.221 120.400 -0.408 0.000 2.001 41 K HA -0.068 4.252 4.320 -0.001 0.000 0.208 41 K C 1.475 177.910 176.600 -0.275 0.000 1.048 41 K CA 1.943 57.962 56.287 -0.447 0.000 0.932 41 K CB -0.204 31.806 32.500 -0.816 0.000 0.715 41 K HN 0.448 nan 8.250 nan 0.000 0.437 42 N N -0.771 117.745 118.700 -0.306 0.000 2.405 42 N HA -0.015 4.724 4.740 -0.001 0.000 0.175 42 N C 0.636 175.784 175.510 -0.605 0.000 1.051 42 N CA 0.829 53.589 53.050 -0.482 0.000 0.899 42 N CB 0.324 38.363 38.487 -0.746 0.000 1.000 42 N HN 0.336 nan 8.380 nan 0.000 0.451 43 H N -2.072 116.951 119.070 -0.079 0.000 3.233 43 H HA 0.325 4.881 4.556 -0.001 0.000 0.263 43 H C 1.098 176.380 175.328 -0.076 0.000 1.168 43 H CA 0.636 56.636 56.048 -0.080 0.000 1.159 43 H CB 1.001 30.709 29.762 -0.089 0.000 1.593 43 H HN 0.201 nan 8.280 nan 0.000 0.580 44 G N 1.885 110.687 108.800 0.003 0.000 2.205 44 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.261 44 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.261 44 G C 0.358 175.259 174.900 0.002 0.000 0.980 44 G CA 0.311 45.406 45.100 -0.009 0.000 0.632 44 G HN 0.331 nan 8.290 nan 0.000 0.533 45 I N 1.446 122.028 120.570 0.021 0.000 2.436 45 I HA 0.415 4.585 4.170 -0.001 0.000 0.289 45 I C 1.390 177.517 176.117 0.016 0.000 1.083 45 I CA 0.985 62.295 61.300 0.018 0.000 1.372 45 I CB 1.390 39.398 38.000 0.014 0.000 1.408 45 I HN 0.143 nan 8.210 nan 0.000 0.516 46 T N 2.882 117.451 114.554 0.026 0.000 2.966 46 T HA 0.071 4.421 4.350 -0.001 0.000 0.254 46 T C 0.680 175.422 174.700 0.070 0.000 0.961 46 T CA -0.102 62.019 62.100 0.035 0.000 0.915 46 T CB 0.034 68.917 68.868 0.025 0.000 1.186 46 T HN 0.470 nan 8.240 nan 0.000 0.505 47 N N 2.076 120.825 118.700 0.081 0.000 2.663 47 N HA 0.389 5.128 4.740 -0.001 0.000 0.250 47 N C -1.406 174.229 175.510 0.207 0.000 1.129 47 N CA 0.052 53.185 53.050 0.138 0.000 0.995 47 N CB 0.235 38.773 38.487 0.085 0.000 1.324 47 N HN 0.147 nan 8.380 nan 0.000 0.512 48 V N 1.105 121.148 119.914 0.216 0.000 2.808 48 V HA 0.790 4.909 4.120 -0.001 0.000 0.308 48 V C -0.437 175.577 176.094 -0.134 0.000 1.099 48 V CA -1.133 61.207 62.300 0.067 0.000 0.920 48 V CB 1.506 33.346 31.823 0.028 0.000 1.014 48 V HN 0.592 nan 8.190 nan 0.000 0.425 49 A N 3.596 126.148 122.820 -0.446 0.000 2.355 49 A HA 0.939 5.259 4.320 -0.001 0.000 0.324 49 A C -1.057 176.343 177.584 -0.307 0.000 1.117 49 A CA -0.669 50.989 52.037 -0.633 0.000 0.785 49 A CB 1.945 20.152 19.000 -1.322 0.000 1.254 49 A HN 0.752 nan 8.150 nan 0.000 0.453 50 V N 3.091 122.865 119.914 -0.234 0.000 2.407 50 V HA 0.355 4.474 4.120 -0.001 0.000 0.291 50 V C -0.532 175.463 176.094 -0.166 0.000 1.018 50 V CA -0.193 62.010 62.300 -0.161 0.000 0.842 50 V CB 1.075 32.816 31.823 -0.137 0.000 0.996 50 V HN 0.726 nan 8.190 nan 0.000 0.426 51 L N 4.193 125.333 121.223 -0.139 0.000 2.282 51 L HA 0.716 5.056 4.340 -0.001 0.000 0.288 51 L C -0.319 176.480 176.870 -0.118 0.000 1.033 51 L CA -0.480 54.284 54.840 -0.126 0.000 0.807 51 L CB 1.716 43.708 42.059 -0.111 0.000 1.209 51 L HN 0.566 nan 8.230 nan 0.000 0.423 52 E N 2.522 122.648 120.200 -0.125 0.000 2.216 52 E HA 0.186 4.535 4.350 -0.001 0.000 0.260 52 E C 0.333 176.864 176.600 -0.114 0.000 0.880 52 E CA -0.751 55.568 56.400 -0.135 0.000 0.765 52 E CB 1.541 31.145 29.700 -0.160 0.000 1.174 52 E HN 0.541 nan 8.360 nan 0.000 0.417 53 K N 2.456 122.779 120.400 -0.128 0.000 2.147 53 K HA 0.054 4.373 4.320 -0.001 0.000 0.205 53 K C 0.965 177.523 176.600 -0.069 0.000 1.049 53 K CA 1.289 57.512 56.287 -0.107 0.000 0.936 53 K CB 0.159 32.573 32.500 -0.143 0.000 0.722 53 K HN 0.364 nan 8.250 nan 0.000 0.446 54 G N 1.075 109.823 108.800 -0.088 0.000 3.414 54 G HA2 0.229 4.188 3.960 -0.001 0.000 0.196 54 G HA3 0.229 4.188 3.960 -0.001 0.000 0.196 54 G C -0.939 174.009 174.900 0.079 0.000 1.486 54 G CA -0.419 44.690 45.100 0.016 0.000 0.811 54 G HN 0.369 nan 8.290 nan 0.000 0.704 55 W N 0.324 121.621 121.300 -0.004 0.000 2.449 55 W HA 0.697 5.357 4.660 -0.001 0.000 0.331 55 W C -0.881 175.640 176.519 0.003 0.000 1.119 55 W CA -1.842 55.513 57.345 0.016 0.000 1.240 55 W CB 0.594 30.088 29.460 0.058 0.000 1.251 55 W HN 0.210 nan 8.180 nan 0.000 0.576 56 L N 4.106 125.395 121.223 0.109 0.000 2.490 56 L HA 0.271 4.610 4.340 -0.001 0.000 0.274 56 L C 1.272 178.112 176.870 -0.050 0.000 1.201 56 L CA 1.605 56.385 54.840 -0.101 0.000 0.869 56 L CB 0.472 42.340 42.059 -0.318 0.000 1.123 56 L HN 0.956 nan 8.230 nan 0.000 0.484 57 A N 3.156 125.864 122.820 -0.188 0.000 2.847 57 A HA -0.197 4.123 4.320 -0.001 0.000 0.263 57 A C 1.352 178.673 177.584 -0.438 0.000 1.391 57 A CA 1.133 53.060 52.037 -0.183 0.000 0.866 57 A CB -2.428 16.591 19.000 0.032 0.000 1.057 57 A HN 1.280 nan 8.150 nan 0.000 0.673 58 G N -1.042 107.151 108.800 -1.011 0.000 3.088 58 G HA2 0.451 4.411 3.960 -0.001 0.000 0.212 58 G HA3 0.451 4.411 3.960 -0.001 0.000 0.212 58 G C 0.871 175.285 174.900 -0.809 0.000 1.173 58 G CA 1.095 45.079 45.100 -1.860 0.000 0.779 58 G HN 1.322 nan 8.290 nan 0.000 0.540 59 G N 0.679 109.195 108.800 -0.475 0.000 2.975 59 G HA2 0.132 4.091 3.960 -0.001 0.000 0.159 59 G HA3 0.132 4.091 3.960 -0.001 0.000 0.159 59 G C 1.060 175.870 174.900 -0.150 0.000 1.525 59 G CA -0.174 44.789 45.100 -0.228 0.000 1.075 59 G HN 0.102 nan 8.290 nan 0.000 0.574 60 N N -0.538 118.110 118.700 -0.087 0.000 2.364 60 N HA -0.105 4.635 4.740 -0.001 0.000 0.183 60 N C 1.975 177.430 175.510 -0.091 0.000 1.022 60 N CA 0.694 53.716 53.050 -0.047 0.000 0.883 60 N CB -0.331 38.146 38.487 -0.017 0.000 0.965 60 N HN 0.243 nan 8.380 nan 0.000 0.438 61 M N 0.873 120.393 119.600 -0.134 0.000 2.195 61 M HA -0.059 4.421 4.480 -0.001 0.000 0.260 61 M C 1.476 177.534 176.300 -0.403 0.000 1.066 61 M CA 1.028 56.238 55.300 -0.150 0.000 1.089 61 M CB -0.376 32.158 32.600 -0.110 0.000 1.377 61 M HN 0.170 nan 8.290 nan 0.000 0.411 62 A N -1.439 121.136 122.820 -0.408 0.000 2.251 62 A HA 0.121 4.441 4.320 -0.001 0.000 0.209 62 A C 1.862 179.099 177.584 -0.578 0.000 1.187 62 A CA 0.440 52.140 52.037 -0.563 0.000 0.823 62 A CB -0.337 18.545 19.000 -0.197 0.000 0.846 62 A HN 0.568 nan 8.150 nan 0.000 0.486 63 R N -0.612 119.719 120.500 -0.281 0.000 2.521 63 R HA 0.092 4.431 4.340 -0.001 0.000 0.289 63 R C -0.127 176.471 176.300 0.497 0.000 0.936 63 R CA 0.326 56.556 56.100 0.217 0.000 1.089 63 R CB 0.239 30.700 30.300 0.268 0.000 1.348 63 R HN 0.691 nan 8.270 nan 0.000 0.536 64 N N -0.360 118.483 118.700 0.238 0.000 2.413 64 N HA 0.013 4.753 4.740 -0.001 0.000 0.266 64 N C 0.581 176.229 175.510 0.230 0.000 1.238 64 N CA -0.285 52.885 53.050 0.199 0.000 0.972 64 N CB 0.588 39.093 38.487 0.029 0.000 1.210 64 N HN -0.138 nan 8.380 nan 0.000 0.547 65 T N -5.204 109.442 114.554 0.152 0.000 3.235 65 T HA 0.066 4.416 4.350 -0.001 0.000 0.251 65 T C 0.752 175.459 174.700 0.011 0.000 1.060 65 T CA 0.183 62.365 62.100 0.137 0.000 0.949 65 T CB -1.501 67.519 68.868 0.253 0.000 1.020 65 T HN 1.073 nan 8.240 nan 0.000 0.564 66 T N -0.383 114.062 114.554 -0.182 0.000 6.387 66 T HA -0.230 4.119 4.350 -0.001 0.000 0.290 66 T C 0.099 174.872 174.700 0.122 0.000 1.901 66 T CA 0.782 62.724 62.100 -0.263 0.000 3.035 66 T CB -2.823 65.891 68.868 -0.256 0.000 1.917 66 T HN 0.692 nan 8.240 nan 0.000 1.121 67 I N 1.434 122.094 120.570 0.150 0.000 2.452 67 I HA 0.461 4.630 4.170 -0.001 0.000 0.287 67 I C 0.761 176.969 176.117 0.151 0.000 1.079 67 I CA -0.348 61.026 61.300 0.124 0.000 1.387 67 I CB 0.660 38.695 38.000 0.058 0.000 1.404 67 I HN 0.310 nan 8.210 nan 0.000 0.522 68 I N 7.914 128.506 120.570 0.036 0.000 2.406 68 I HA 0.552 4.721 4.170 -0.001 0.000 0.290 68 I C -0.108 176.007 176.117 -0.005 0.000 0.999 68 I CA -0.452 60.806 61.300 -0.070 0.000 1.124 68 I CB 1.182 38.951 38.000 -0.385 0.000 1.289 68 I HN 0.677 nan 8.210 nan 0.000 0.441 69 R N 2.520 123.055 120.500 0.058 0.000 2.741 69 R HA 0.495 4.835 4.340 -0.001 0.000 0.276 69 R C -0.930 175.462 176.300 0.153 0.000 1.028 69 R CA -0.778 55.366 56.100 0.074 0.000 0.865 69 R CB 1.131 31.448 30.300 0.028 0.000 1.268 69 R HN 0.460 nan 8.270 nan 0.000 0.475 70 S N -0.906 114.891 115.700 0.163 0.000 2.952 70 S HA 0.060 4.530 4.470 -0.001 0.000 0.251 70 S C -0.200 174.566 174.600 0.277 0.000 1.021 70 S CA -0.566 57.791 58.200 0.262 0.000 1.067 70 S CB -0.281 63.062 63.200 0.237 0.000 1.002 70 S HN 0.689 nan 8.310 nan 0.000 0.574 71 N N 1.528 120.326 118.700 0.164 0.000 3.303 71 N HA 0.149 4.888 4.740 -0.001 0.000 0.304 71 N C -1.027 174.495 175.510 0.020 0.000 1.302 71 N CA -0.357 52.742 53.050 0.082 0.000 1.213 71 N CB -0.727 37.764 38.487 0.007 0.000 1.481 71 N HN 0.483 nan 8.380 nan 0.000 0.546 72 Y N -0.208 120.130 120.300 0.064 0.000 2.376 72 Y HA 0.182 4.731 4.550 -0.001 0.000 0.325 72 Y C 1.378 177.388 175.900 0.183 0.000 1.199 72 Y CA -1.162 57.004 58.100 0.109 0.000 1.206 72 Y CB 1.604 40.146 38.460 0.136 0.000 1.229 72 Y HN 0.070 nan 8.280 nan 0.000 0.480 73 L N 1.427 122.859 121.223 0.349 0.000 2.027 73 L HA 0.015 4.354 4.340 -0.001 0.000 0.206 73 L C -0.010 177.039 176.870 0.298 0.000 1.074 73 L CA 1.230 56.242 54.840 0.286 0.000 0.745 73 L CB -0.316 41.911 42.059 0.281 0.000 0.898 73 L HN 0.523 nan 8.230 nan 0.000 0.433 74 W N 1.245 122.654 121.300 0.181 0.000 2.218 74 W HA 0.181 4.840 4.660 -0.001 0.000 0.326 74 W C 1.683 178.288 176.519 0.144 0.000 1.276 74 W CA -0.263 57.168 57.345 0.143 0.000 1.210 74 W CB 0.278 29.821 29.460 0.139 0.000 1.143 74 W HN 0.095 nan 8.180 nan 0.000 0.563 75 D N 1.796 122.337 120.400 0.234 0.000 2.149 75 D HA -0.244 4.396 4.640 -0.001 0.000 0.194 75 D C 1.502 177.919 176.300 0.196 0.000 1.001 75 D CA 1.956 56.059 54.000 0.172 0.000 0.849 75 D CB -0.072 40.783 40.800 0.091 0.000 0.939 75 D HN 0.522 nan 8.370 nan 0.000 0.449 76 E N 0.244 120.577 120.200 0.221 0.000 2.112 76 E HA -0.016 4.333 4.350 -0.001 0.000 0.190 76 E C 2.252 179.045 176.600 0.322 0.000 0.979 76 E CA 0.644 57.130 56.400 0.143 0.000 0.814 76 E CB -0.108 29.522 29.700 -0.117 0.000 0.762 76 E HN 0.073 nan 8.360 nan 0.000 0.460 77 S N 1.027 116.973 115.700 0.408 0.000 2.348 77 S HA -0.167 4.303 4.470 -0.001 0.000 0.221 77 S C 2.210 177.033 174.600 0.373 0.000 1.033 77 S CA 1.022 59.466 58.200 0.407 0.000 1.010 77 S CB -0.542 62.941 63.200 0.471 0.000 0.891 77 S HN 0.404 nan 8.310 nan 0.000 0.442 78 A N 1.935 124.972 122.820 0.361 0.000 1.917 78 A HA -0.013 4.306 4.320 -0.001 0.000 0.219 78 A C 2.334 180.040 177.584 0.204 0.000 1.182 78 A CA 1.956 54.170 52.037 0.295 0.000 0.633 78 A CB -1.727 17.417 19.000 0.240 0.000 0.819 78 A HN 0.521 nan 8.150 nan 0.000 0.448 79 G N -0.095 108.804 108.800 0.166 0.000 2.672 79 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.218 79 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.218 79 G C 1.611 176.532 174.900 0.036 0.000 1.238 79 G CA 1.371 46.532 45.100 0.100 0.000 0.791 79 G HN 0.545 nan 8.290 nan 0.000 0.606 80 I N -1.181 119.388 120.570 -0.002 0.000 2.286 80 I HA -0.027 4.142 4.170 -0.001 0.000 0.245 80 I C 2.540 178.548 176.117 -0.182 0.000 1.104 80 I CA 0.886 62.087 61.300 -0.164 0.000 1.397 80 I CB 0.075 37.903 38.000 -0.287 0.000 1.072 80 I HN 0.251 nan 8.210 nan 0.000 0.417 81 Y N 0.650 120.933 120.300 -0.027 0.000 2.200 81 Y HA -0.255 4.295 4.550 -0.001 0.000 0.290 81 Y C 2.513 178.438 175.900 0.041 0.000 1.137 81 Y CA 1.620 59.719 58.100 -0.002 0.000 1.163 81 Y CB -0.640 37.801 38.460 -0.031 0.000 0.988 81 Y HN 0.214 nan 8.280 nan 0.000 0.518 82 E N 1.076 121.394 120.200 0.196 0.000 2.051 82 E HA -0.224 4.126 4.350 -0.001 0.000 0.192 82 E C 2.109 178.737 176.600 0.046 0.000 0.991 82 E CA 1.623 58.101 56.400 0.129 0.000 0.799 82 E CB -0.171 29.598 29.700 0.114 0.000 0.748 82 E HN 0.174 nan 8.360 nan 0.000 0.449 83 K N 0.132 120.509 120.400 -0.038 0.000 2.044 83 K HA -0.113 4.206 4.320 -0.001 0.000 0.210 83 K C 2.312 178.793 176.600 -0.198 0.000 1.049 83 K CA 1.906 58.092 56.287 -0.168 0.000 0.927 83 K CB -1.044 31.279 32.500 -0.294 0.000 0.713 83 K HN 0.102 nan 8.250 nan 0.000 0.443 84 S N -0.368 115.240 115.700 -0.153 0.000 2.370 84 S HA -0.125 4.344 4.470 -0.001 0.000 0.226 84 S C 1.669 176.301 174.600 0.053 0.000 1.033 84 S CA 1.388 59.502 58.200 -0.143 0.000 1.011 84 S CB -0.441 62.729 63.200 -0.050 0.000 0.852 84 S HN 0.400 nan 8.310 nan 0.000 0.457 85 L N 1.640 122.986 121.223 0.204 0.000 2.109 85 L HA 0.096 4.435 4.340 -0.001 0.000 0.207 85 L C 2.023 179.019 176.870 0.211 0.000 1.086 85 L CA 1.778 56.816 54.840 0.330 0.000 0.760 85 L CB -0.671 41.537 42.059 0.248 0.000 0.910 85 L HN 0.140 nan 8.230 nan 0.000 0.437 86 K N -0.507 119.947 120.400 0.091 0.000 2.103 86 K HA -0.157 4.162 4.320 -0.001 0.000 0.207 86 K C 2.016 178.631 176.600 0.024 0.000 1.048 86 K CA 1.817 58.135 56.287 0.052 0.000 0.930 86 K CB -0.376 32.125 32.500 0.002 0.000 0.716 86 K HN 0.370 nan 8.250 nan 0.000 0.444 87 L N -1.089 120.097 121.223 -0.062 0.000 2.056 87 L HA -0.132 4.207 4.340 -0.001 0.000 0.207 87 L C 2.283 179.110 176.870 -0.071 0.000 1.078 87 L CA 1.210 56.006 54.840 -0.075 0.000 0.749 87 L CB -0.629 41.339 42.059 -0.152 0.000 0.901 87 L HN 0.254 nan 8.230 nan 0.000 0.433 88 W N 1.135 122.335 121.300 -0.167 0.000 2.302 88 W HA -0.273 4.387 4.660 -0.001 0.000 0.320 88 W C 2.588 178.835 176.519 -0.454 0.000 1.241 88 W CA 1.490 58.581 57.345 -0.424 0.000 1.264 88 W CB -0.260 28.827 29.460 -0.621 0.000 1.154 88 W HN 0.153 nan 8.180 nan 0.000 0.483 89 E N -0.536 119.728 120.200 0.106 0.000 2.171 89 E HA -0.218 4.132 4.350 -0.001 0.000 0.197 89 E C 1.698 178.395 176.600 0.161 0.000 0.997 89 E CA 1.237 57.788 56.400 0.253 0.000 0.810 89 E CB -0.173 29.680 29.700 0.254 0.000 0.738 89 E HN 0.339 nan 8.360 nan 0.000 0.467 90 E N -0.250 120.008 120.200 0.097 0.000 2.476 90 E HA -0.003 4.346 4.350 -0.001 0.000 0.199 90 E C 1.704 178.337 176.600 0.055 0.000 1.021 90 E CA -0.058 56.389 56.400 0.079 0.000 0.907 90 E CB 0.359 30.108 29.700 0.082 0.000 0.974 90 E HN 0.147 nan 8.360 nan 0.000 0.489 91 L N 1.356 122.609 121.223 0.049 0.000 2.083 91 L HA -0.077 4.263 4.340 -0.001 0.000 0.209 91 L C -0.728 176.180 176.870 0.063 0.000 1.083 91 L CA 1.642 56.503 54.840 0.035 0.000 0.752 91 L CB -1.852 40.201 42.059 -0.011 0.000 0.899 91 L HN 0.043 nan 8.230 nan 0.000 0.433 92 P HA -0.122 nan 4.420 nan 0.000 0.217 92 P C 1.394 178.642 177.300 -0.086 0.000 1.150 92 P CA 1.125 64.057 63.100 -0.281 0.000 0.832 92 P CB 0.078 31.520 31.700 -0.431 0.000 0.787 93 E N -0.014 120.168 120.200 -0.030 0.000 2.046 93 E HA -0.135 4.214 4.350 -0.001 0.000 0.190 93 E C 1.921 178.532 176.600 0.019 0.000 0.982 93 E CA 0.887 57.288 56.400 0.001 0.000 0.800 93 E CB -0.859 28.852 29.700 0.018 0.000 0.756 93 E HN 0.345 nan 8.360 nan 0.000 0.449 94 E N 0.874 121.088 120.200 0.024 0.000 2.097 94 E HA -0.146 4.204 4.350 -0.001 0.000 0.196 94 E C 2.173 178.781 176.600 0.013 0.000 1.000 94 E CA 0.880 57.305 56.400 0.042 0.000 0.804 94 E CB -0.103 29.627 29.700 0.051 0.000 0.740 94 E HN 0.287 nan 8.360 nan 0.000 0.454 95 L N 0.135 121.327 121.223 -0.051 0.000 2.592 95 L HA 0.064 4.403 4.340 -0.001 0.000 0.227 95 L C 0.075 176.993 176.870 0.080 0.000 1.127 95 L CA 0.048 54.855 54.840 -0.056 0.000 0.884 95 L CB -0.208 41.731 42.059 -0.201 0.000 1.065 95 L HN 0.028 nan 8.230 nan 0.000 0.457 96 E N -0.373 119.864 120.200 0.062 0.000 2.297 96 E HA -0.280 4.069 4.350 -0.001 0.000 0.228 96 E C -0.529 176.125 176.600 0.089 0.000 1.213 96 E CA 0.517 56.949 56.400 0.054 0.000 0.712 96 E CB -1.492 28.236 29.700 0.045 0.000 1.202 96 E HN 0.470 nan 8.360 nan 0.000 0.376 97 Y N 0.157 120.435 120.300 -0.038 0.000 2.330 97 Y HA 0.167 4.717 4.550 -0.001 0.000 0.324 97 Y C -0.632 175.169 175.900 -0.164 0.000 1.093 97 Y CA -1.268 56.829 58.100 -0.006 0.000 1.103 97 Y CB 1.277 39.824 38.460 0.145 0.000 1.183 97 Y HN -0.019 nan 8.280 nan 0.000 0.433 98 D N 5.713 126.156 120.400 0.073 0.000 2.435 98 D HA 0.043 4.683 4.640 -0.001 0.000 0.230 98 D C -0.012 176.403 176.300 0.192 0.000 1.215 98 D CA -0.200 53.773 54.000 -0.045 0.000 0.947 98 D CB -0.179 40.581 40.800 -0.067 0.000 1.048 98 D HN 0.415 nan 8.370 nan 0.000 0.512 99 F N 2.126 122.265 119.950 0.316 0.000 2.663 99 F HA 0.323 4.849 4.527 -0.001 0.000 0.299 99 F C 0.868 176.761 175.800 0.155 0.000 1.143 99 F CA -0.923 57.235 58.000 0.264 0.000 1.387 99 F CB -0.606 38.460 39.000 0.110 0.000 1.019 99 F HN 0.193 nan 8.300 nan 0.000 0.523 100 L N -0.459 120.842 121.223 0.131 0.000 3.730 100 L HA -0.287 4.052 4.340 -0.001 0.000 0.410 100 L C 0.017 176.980 176.870 0.155 0.000 1.234 100 L CA -0.097 54.768 54.840 0.041 0.000 0.911 100 L CB -2.139 39.911 42.059 -0.015 0.000 1.942 100 L HN 0.322 nan 8.230 nan 0.000 0.860 101 F N 2.006 121.981 119.950 0.042 0.000 2.590 101 F HA 0.300 4.827 4.527 -0.001 0.000 0.389 101 F C 0.800 176.591 175.800 -0.015 0.000 1.049 101 F CA 0.642 58.685 58.000 0.072 0.000 1.199 101 F CB 0.910 39.994 39.000 0.139 0.000 1.058 101 F HN 0.079 nan 8.300 nan 0.000 0.556 102 S N 6.343 121.746 115.700 -0.496 0.000 2.789 102 S HA 0.299 4.768 4.470 -0.001 0.000 0.286 102 S C -0.815 173.456 174.600 -0.549 0.000 1.153 102 S CA -0.692 57.243 58.200 -0.442 0.000 1.084 102 S CB 0.535 63.632 63.200 -0.173 0.000 1.036 102 S HN 0.735 nan 8.310 nan 0.000 0.484 103 Q N 3.792 123.242 119.800 -0.584 0.000 2.678 103 Q HA 0.229 4.568 4.340 -0.001 0.000 0.222 103 Q C 1.008 176.881 176.000 -0.211 0.000 1.281 103 Q CA -0.240 55.313 55.803 -0.416 0.000 0.994 103 Q CB 0.317 28.831 28.738 -0.374 0.000 1.452 103 Q HN 0.712 nan 8.270 nan 0.000 0.570 104 R N 0.414 120.816 120.500 -0.164 0.000 2.472 104 R HA 0.366 4.706 4.340 -0.001 0.000 0.279 104 R C 0.416 176.708 176.300 -0.014 0.000 0.953 104 R CA 0.100 56.153 56.100 -0.078 0.000 1.088 104 R CB 0.467 30.717 30.300 -0.083 0.000 1.197 104 R HN 0.411 nan 8.270 nan 0.000 0.536 105 G N 0.624 109.379 108.800 -0.075 0.000 2.730 105 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.686 105 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.686 105 G C -1.098 173.803 174.900 0.001 0.000 1.343 105 G CA -0.310 44.720 45.100 -0.117 0.000 0.826 105 G HN 0.321 nan 8.290 nan 0.000 0.582 106 V N 1.924 121.819 119.914 -0.032 0.000 2.668 106 V HA 0.737 4.856 4.120 -0.001 0.000 0.304 106 V C -0.140 176.080 176.094 0.210 0.000 1.071 106 V CA -0.957 61.397 62.300 0.089 0.000 0.894 106 V CB 1.555 33.391 31.823 0.023 0.000 1.008 106 V HN 0.916 nan 8.190 nan 0.000 0.425 107 L N 5.906 127.277 121.223 0.247 0.000 2.282 107 L HA 0.592 4.931 4.340 -0.001 0.000 0.288 107 L C -0.503 176.457 176.870 0.150 0.000 1.033 107 L CA -0.397 54.573 54.840 0.217 0.000 0.807 107 L CB 1.589 43.745 42.059 0.163 0.000 1.209 107 L HN 0.674 nan 8.230 nan 0.000 0.423 108 N N 4.345 123.115 118.700 0.118 0.000 2.558 108 N HA 0.444 5.183 4.740 -0.001 0.000 0.242 108 N C -0.829 174.741 175.510 0.100 0.000 0.979 108 N CA -0.438 52.678 53.050 0.110 0.000 0.931 108 N CB 1.078 39.615 38.487 0.084 0.000 1.122 108 N HN 0.386 nan 8.380 nan 0.000 0.508 109 L N 1.004 122.289 121.223 0.103 0.000 2.439 109 L HA 0.587 4.927 4.340 -0.001 0.000 0.269 109 L C 0.571 177.462 176.870 0.035 0.000 1.179 109 L CA -0.704 54.139 54.840 0.006 0.000 0.828 109 L CB 0.579 42.632 42.059 -0.010 0.000 1.106 109 L HN 0.412 nan 8.230 nan 0.000 0.467 110 A N 0.929 123.704 122.820 -0.074 0.000 2.331 110 A HA 0.568 4.888 4.320 -0.001 0.000 0.320 110 A C -0.467 176.987 177.584 -0.217 0.000 1.138 110 A CA -0.492 51.559 52.037 0.023 0.000 0.790 110 A CB 0.426 19.569 19.000 0.237 0.000 1.206 110 A HN 0.874 nan 8.150 nan 0.000 0.470 111 H N 0.470 119.530 119.070 -0.017 0.000 3.058 111 H HA 0.265 4.821 4.556 -0.001 0.000 0.266 111 H C 0.548 175.787 175.328 -0.148 0.000 1.135 111 H CA 0.904 56.923 56.048 -0.049 0.000 1.174 111 H CB 0.945 30.697 29.762 -0.018 0.000 1.581 111 H HN 0.771 nan 8.280 nan 0.000 0.553 112 T N -3.267 111.231 114.554 -0.093 0.000 2.812 112 T HA 0.291 4.640 4.350 -0.001 0.000 0.294 112 T C 0.827 175.492 174.700 -0.058 0.000 1.159 112 T CA -0.881 61.145 62.100 -0.124 0.000 1.008 112 T CB 0.937 69.637 68.868 -0.280 0.000 1.289 112 T HN 0.006 nan 8.240 nan 0.000 0.514 113 L N 0.491 121.686 121.223 -0.046 0.000 2.156 113 L HA 0.185 4.525 4.340 -0.001 0.000 0.208 113 L C 2.880 179.714 176.870 -0.060 0.000 1.095 113 L CA 1.535 56.350 54.840 -0.042 0.000 0.770 113 L CB -0.861 41.179 42.059 -0.031 0.000 0.914 113 L HN 0.986 nan 8.230 nan 0.000 0.439 114 G N -0.311 108.453 108.800 -0.059 0.000 2.402 114 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.216 114 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.216 114 G C 1.099 175.969 174.900 -0.050 0.000 1.162 114 G CA 0.675 45.743 45.100 -0.052 0.000 0.777 114 G HN 0.253 nan 8.290 nan 0.000 0.539 115 D N 0.263 120.633 120.400 -0.051 0.000 2.116 115 D HA -0.115 4.525 4.640 -0.001 0.000 0.193 115 D C 2.763 179.050 176.300 -0.022 0.000 0.998 115 D CA 0.841 54.835 54.000 -0.009 0.000 0.836 115 D CB -0.514 40.294 40.800 0.013 0.000 0.951 115 D HN 0.175 nan 8.370 nan 0.000 0.449 116 V N 0.518 120.396 119.914 -0.059 0.000 2.261 116 V HA -0.259 3.861 4.120 -0.001 0.000 0.246 116 V C 2.537 178.443 176.094 -0.313 0.000 1.047 116 V CA 1.891 64.062 62.300 -0.214 0.000 1.015 116 V CB -0.440 31.264 31.823 -0.199 0.000 0.642 116 V HN 0.129 nan 8.190 nan 0.000 0.446 117 R N 0.095 120.478 120.500 -0.195 0.000 2.097 117 R HA -0.207 4.132 4.340 -0.001 0.000 0.236 117 R C 2.361 178.580 176.300 -0.134 0.000 1.135 117 R CA 2.051 58.051 56.100 -0.168 0.000 0.934 117 R CB -0.304 29.934 30.300 -0.103 0.000 0.846 117 R HN 0.508 nan 8.270 nan 0.000 0.431 118 E N 0.368 120.521 120.200 -0.079 0.000 2.130 118 E HA -0.166 4.183 4.350 -0.001 0.000 0.196 118 E C 2.075 178.657 176.600 -0.029 0.000 0.998 118 E CA 1.587 57.967 56.400 -0.034 0.000 0.806 118 E CB -0.330 29.371 29.700 0.003 0.000 0.738 118 E HN 0.340 nan 8.360 nan 0.000 0.459 119 S N 1.067 116.739 115.700 -0.046 0.000 2.348 119 S HA -0.105 4.365 4.470 -0.001 0.000 0.221 119 S C 2.018 176.584 174.600 -0.057 0.000 1.033 119 S CA 0.861 59.067 58.200 0.009 0.000 1.010 119 S CB -0.132 63.146 63.200 0.130 0.000 0.891 119 S HN 0.157 nan 8.310 nan 0.000 0.442 120 I N 1.880 122.294 120.570 -0.260 0.000 2.286 120 I HA -0.132 4.037 4.170 -0.001 0.000 0.248 120 I C 2.532 178.588 176.117 -0.102 0.000 1.115 120 I CA 1.232 62.387 61.300 -0.241 0.000 1.392 120 I CB -1.224 36.560 38.000 -0.360 0.000 1.065 120 I HN 0.301 nan 8.210 nan 0.000 0.418 121 R N 1.016 121.464 120.500 -0.086 0.000 2.094 121 R HA -0.215 4.125 4.340 -0.001 0.000 0.239 121 R C 2.536 178.835 176.300 -0.001 0.000 1.137 121 R CA 1.842 57.919 56.100 -0.038 0.000 0.943 121 R CB -0.232 30.047 30.300 -0.034 0.000 0.850 121 R HN 0.207 nan 8.270 nan 0.000 0.433 122 R N -0.106 120.402 120.500 0.014 0.000 2.073 122 R HA -0.093 4.246 4.340 -0.001 0.000 0.234 122 R C 2.232 178.565 176.300 0.055 0.000 1.134 122 R CA 1.614 57.743 56.100 0.047 0.000 0.952 122 R CB -0.189 30.143 30.300 0.054 0.000 0.850 122 R HN 0.149 nan 8.270 nan 0.000 0.433 123 V N 1.509 121.456 119.914 0.055 0.000 2.287 123 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 123 V C 2.244 178.352 176.094 0.022 0.000 1.053 123 V CA 1.888 64.225 62.300 0.062 0.000 1.027 123 V CB -0.404 31.482 31.823 0.105 0.000 0.646 123 V HN 0.371 nan 8.190 nan 0.000 0.447 124 E N 0.262 120.465 120.200 0.005 0.000 2.072 124 E HA -0.150 4.199 4.350 -0.001 0.000 0.191 124 E C 2.349 178.971 176.600 0.036 0.000 0.985 124 E CA 1.487 57.874 56.400 -0.022 0.000 0.801 124 E CB -0.590 29.113 29.700 0.005 0.000 0.750 124 E HN 0.577 nan 8.360 nan 0.000 0.452 125 A N 1.591 124.467 122.820 0.094 0.000 1.933 125 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 125 A C 1.984 179.646 177.584 0.130 0.000 1.175 125 A CA 1.535 53.658 52.037 0.144 0.000 0.628 125 A CB -0.804 18.249 19.000 0.088 0.000 0.814 125 A HN 0.279 nan 8.150 nan 0.000 0.444 126 N N -0.401 118.351 118.700 0.088 0.000 2.043 126 N HA -0.206 4.534 4.740 -0.001 0.000 0.193 126 N C 1.759 177.298 175.510 0.049 0.000 1.037 126 N CA 1.695 54.795 53.050 0.083 0.000 0.851 126 N CB -0.190 38.338 38.487 0.068 0.000 1.027 126 N HN 0.485 nan 8.380 nan 0.000 0.422 127 K N 0.182 120.564 120.400 -0.029 0.000 2.063 127 K HA -0.108 4.211 4.320 -0.001 0.000 0.208 127 K C 1.466 178.001 176.600 -0.109 0.000 1.048 127 K CA 1.143 57.358 56.287 -0.120 0.000 0.928 127 K CB -0.142 32.202 32.500 -0.260 0.000 0.713 127 K HN 0.126 nan 8.250 nan 0.000 0.442 128 F N 1.103 121.070 119.950 0.028 0.000 2.604 128 F HA -0.032 4.495 4.527 -0.001 0.000 0.298 128 F C 1.361 177.178 175.800 0.029 0.000 1.131 128 F CA 0.673 58.686 58.000 0.022 0.000 1.457 128 F CB -0.010 38.996 39.000 0.010 0.000 1.095 128 F HN 0.039 nan 8.300 nan 0.000 0.574 129 N N -0.551 118.267 118.700 0.197 0.000 2.214 129 N HA 0.147 4.886 4.740 -0.001 0.000 0.214 129 N C 1.532 177.111 175.510 0.115 0.000 1.132 129 N CA 0.857 53.996 53.050 0.149 0.000 0.856 129 N CB 0.677 39.252 38.487 0.147 0.000 1.020 129 N HN 0.248 nan 8.380 nan 0.000 0.509 130 G N 0.676 109.534 108.800 0.096 0.000 2.143 130 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.249 130 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.249 130 G C 0.056 174.995 174.900 0.065 0.000 0.981 130 G CA 0.616 45.760 45.100 0.073 0.000 0.665 130 G HN 0.365 nan 8.290 nan 0.000 0.528 131 V N -0.258 119.697 119.914 0.068 0.000 2.513 131 V HA 0.698 4.817 4.120 -0.001 0.000 0.299 131 V C 0.123 176.238 176.094 0.036 0.000 1.035 131 V CA -0.595 61.743 62.300 0.063 0.000 0.889 131 V CB 1.711 33.591 31.823 0.094 0.000 0.988 131 V HN 0.431 nan 8.190 nan 0.000 0.440 132 D N 4.860 125.273 120.400 0.021 0.000 2.412 132 D HA 0.422 5.061 4.640 -0.001 0.000 0.257 132 D C -0.051 176.244 176.300 -0.008 0.000 1.217 132 D CA 0.522 54.521 54.000 -0.000 0.000 0.897 132 D CB 1.134 41.925 40.800 -0.015 0.000 1.132 132 D HN 1.166 nan 8.370 nan 0.000 0.493 133 A N 2.994 125.818 122.820 0.007 0.000 2.520 133 A HA 0.604 4.924 4.320 -0.001 0.000 0.298 133 A C -0.905 176.717 177.584 0.063 0.000 1.051 133 A CA -0.927 51.129 52.037 0.031 0.000 0.690 133 A CB 1.663 20.692 19.000 0.047 0.000 1.281 133 A HN 0.548 nan 8.150 nan 0.000 0.402 134 E N 1.152 121.420 120.200 0.113 0.000 2.314 134 E HA 0.303 4.652 4.350 -0.001 0.000 0.272 134 E C -1.377 175.350 176.600 0.211 0.000 0.884 134 E CA -0.538 55.951 56.400 0.148 0.000 0.753 134 E CB 2.296 32.089 29.700 0.154 0.000 1.213 134 E HN 0.709 nan 8.360 nan 0.000 0.432 135 W N 5.906 127.225 121.300 0.032 0.000 2.351 135 W HA 0.505 5.165 4.660 -0.001 0.000 0.311 135 W C -1.757 174.770 176.519 0.013 0.000 1.168 135 W CA -0.508 56.849 57.345 0.020 0.000 1.200 135 W CB 0.622 30.083 29.460 0.001 0.000 1.221 135 W HN 0.446 nan 8.180 nan 0.000 0.519 136 L N 5.415 126.070 121.223 -0.946 0.000 2.354 136 L HA 0.354 4.693 4.340 -0.001 0.000 0.269 136 L C 0.844 177.085 176.870 -1.050 0.000 1.005 136 L CA -0.830 53.564 54.840 -0.742 0.000 0.819 136 L CB 2.391 44.168 42.059 -0.470 0.000 1.311 136 L HN 0.435 nan 8.230 nan 0.000 0.423 137 T N -2.002 112.220 114.554 -0.554 0.000 2.849 137 T HA 0.264 4.613 4.350 -0.001 0.000 0.284 137 T C -1.988 172.525 174.700 -0.312 0.000 1.004 137 T CA -1.630 60.254 62.100 -0.360 0.000 1.021 137 T CB 1.296 70.076 68.868 -0.147 0.000 1.013 137 T HN 0.315 nan 8.240 nan 0.000 0.527 138 P HA -0.144 nan 4.420 nan 0.000 0.216 138 P C 1.250 178.451 177.300 -0.165 0.000 1.154 138 P CA 1.286 64.275 63.100 -0.186 0.000 0.865 138 P CB 0.018 31.645 31.700 -0.122 0.000 0.789 139 E N -0.657 119.462 120.200 -0.135 0.000 2.110 139 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 139 E C 2.159 178.677 176.600 -0.137 0.000 0.988 139 E CA 1.186 57.517 56.400 -0.115 0.000 0.804 139 E CB -0.737 28.911 29.700 -0.086 0.000 0.745 139 E HN 0.426 nan 8.360 nan 0.000 0.458 140 Q N -0.034 119.665 119.800 -0.169 0.000 2.123 140 Q HA -0.069 4.270 4.340 -0.001 0.000 0.199 140 Q C 2.257 178.114 176.000 -0.238 0.000 0.966 140 Q CA 1.055 56.742 55.803 -0.193 0.000 0.845 140 Q CB -0.014 28.596 28.738 -0.214 0.000 0.907 140 Q HN 0.148 nan 8.270 nan 0.000 0.439 141 V N 1.522 121.281 119.914 -0.259 0.000 2.282 141 V HA -0.314 3.805 4.120 -0.001 0.000 0.249 141 V C 2.252 178.231 176.094 -0.192 0.000 1.057 141 V CA 2.146 64.295 62.300 -0.251 0.000 1.032 141 V CB -0.447 31.233 31.823 -0.238 0.000 0.645 141 V HN 0.255 nan 8.190 nan 0.000 0.447 142 K N -0.057 120.248 120.400 -0.159 0.000 2.148 142 K HA -0.146 4.174 4.320 -0.001 0.000 0.204 142 K C 2.031 178.567 176.600 -0.106 0.000 1.050 142 K CA 1.146 57.361 56.287 -0.120 0.000 0.942 142 K CB -0.193 32.243 32.500 -0.106 0.000 0.724 142 K HN 0.387 nan 8.250 nan 0.000 0.446 143 E N 0.006 120.131 120.200 -0.124 0.000 2.150 143 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 143 E C 1.966 178.490 176.600 -0.127 0.000 0.985 143 E CA 1.046 57.379 56.400 -0.111 0.000 0.814 143 E CB -0.172 29.461 29.700 -0.112 0.000 0.752 143 E HN 0.161 nan 8.360 nan 0.000 0.466 144 V N 0.284 120.084 119.914 -0.190 0.000 2.244 144 V HA -0.152 3.967 4.120 -0.001 0.000 0.244 144 V C 1.452 177.501 176.094 -0.075 0.000 1.042 144 V CA 0.962 63.139 62.300 -0.204 0.000 1.006 144 V CB -0.086 31.474 31.823 -0.439 0.000 0.641 144 V HN 0.179 nan 8.190 nan 0.000 0.446 145 C N 2.305 121.592 119.300 -0.021 0.000 2.322 145 C HA 0.487 4.947 4.460 -0.001 0.000 0.324 145 C C -1.306 173.697 174.990 0.022 0.000 1.249 145 C CA -1.171 57.899 59.018 0.086 0.000 1.453 145 C CB 1.336 29.251 27.740 0.291 0.000 2.145 145 C HN 0.395 nan 8.230 nan 0.000 0.466 146 P HA -0.019 nan 4.420 nan 0.000 0.242 146 P C 0.862 178.151 177.300 -0.019 0.000 1.197 146 P CA 0.994 64.084 63.100 -0.018 0.000 0.765 146 P CB -0.138 31.554 31.700 -0.013 0.000 0.936 147 I N -4.443 116.139 120.570 0.020 0.000 3.728 147 I HA 0.178 4.348 4.170 -0.001 0.000 0.307 147 I C 0.937 177.006 176.117 -0.080 0.000 1.276 147 I CA -0.171 61.122 61.300 -0.011 0.000 1.285 147 I CB -0.420 37.583 38.000 0.004 0.000 1.038 147 I HN -0.312 nan 8.210 nan 0.000 0.445 148 I N 2.924 123.420 120.570 -0.123 0.000 2.588 148 I HA -0.011 4.158 4.170 -0.001 0.000 0.283 148 I C 0.398 176.345 176.117 -0.283 0.000 1.119 148 I CA 0.078 61.159 61.300 -0.366 0.000 1.419 148 I CB 0.045 37.872 38.000 -0.288 0.000 1.394 148 I HN 0.189 nan 8.210 nan 0.000 0.562 149 N N 4.900 123.403 118.700 -0.329 0.000 2.448 149 N HA 0.027 4.767 4.740 -0.001 0.000 0.250 149 N C 0.706 176.117 175.510 -0.165 0.000 1.136 149 N CA -0.121 52.807 53.050 -0.203 0.000 0.953 149 N CB 0.578 38.958 38.487 -0.180 0.000 1.251 149 N HN 0.671 nan 8.380 nan 0.000 0.502 150 T N -0.526 113.945 114.554 -0.139 0.000 3.144 150 T HA 0.264 4.614 4.350 -0.001 0.000 0.249 150 T C 1.030 175.676 174.700 -0.089 0.000 1.089 150 T CA -0.391 61.635 62.100 -0.124 0.000 0.989 150 T CB 0.100 68.889 68.868 -0.131 0.000 0.992 150 T HN 0.268 nan 8.240 nan 0.000 0.540 151 G N 0.460 109.214 108.800 -0.078 0.000 2.510 151 G HA2 0.381 4.340 3.960 -0.001 0.000 0.280 151 G HA3 0.381 4.340 3.960 -0.001 0.000 0.280 151 G C -0.068 174.806 174.900 -0.042 0.000 1.386 151 G CA -0.491 44.575 45.100 -0.058 0.000 1.047 151 G HN 0.181 nan 8.290 nan 0.000 0.527 152 D N -0.996 119.384 120.400 -0.035 0.000 2.369 152 D HA -0.022 4.617 4.640 -0.001 0.000 0.211 152 D C 1.421 177.704 176.300 -0.028 0.000 1.077 152 D CA 0.080 54.065 54.000 -0.025 0.000 0.842 152 D CB 0.046 40.833 40.800 -0.021 0.000 0.947 152 D HN 0.626 nan 8.370 nan 0.000 0.509 153 N N 0.912 119.591 118.700 -0.035 0.000 2.322 153 N HA 0.043 4.783 4.740 -0.001 0.000 0.216 153 N C 0.578 176.062 175.510 -0.043 0.000 1.144 153 N CA -0.146 52.880 53.050 -0.039 0.000 0.830 153 N CB 0.017 38.480 38.487 -0.040 0.000 1.034 153 N HN 0.198 nan 8.380 nan 0.000 0.484 154 I N -4.696 115.853 120.570 -0.035 0.000 3.023 154 I HA 0.512 4.681 4.170 -0.001 0.000 0.312 154 I C 1.263 177.344 176.117 -0.061 0.000 1.056 154 I CA -1.388 59.891 61.300 -0.036 0.000 1.033 154 I CB 1.777 39.773 38.000 -0.007 0.000 1.233 154 I HN -0.227 nan 8.210 nan 0.000 0.462 155 R N 1.545 121.973 120.500 -0.120 0.000 2.092 155 R HA 0.010 4.349 4.340 -0.001 0.000 0.231 155 R C -0.498 175.535 176.300 -0.445 0.000 1.119 155 R CA 1.629 57.534 56.100 -0.325 0.000 0.970 155 R CB -0.335 29.696 30.300 -0.449 0.000 0.864 155 R HN 0.705 nan 8.270 nan 0.000 0.440 156 Y N 0.117 120.465 120.300 0.080 0.000 2.749 156 Y HA 0.437 4.987 4.550 -0.001 0.000 0.343 156 Y C -2.267 173.762 175.900 0.215 0.000 1.015 156 Y CA -3.454 54.733 58.100 0.145 0.000 1.270 156 Y CB 1.331 39.917 38.460 0.211 0.000 1.097 156 Y HN 0.008 nan 8.280 nan 0.000 0.571 157 P HA 0.006 nan 4.420 nan 0.000 0.268 157 P C -0.159 177.197 177.300 0.093 0.000 1.205 157 P CA -0.061 63.115 63.100 0.126 0.000 0.771 157 P CB 0.843 32.572 31.700 0.048 0.000 0.858 158 V N 4.907 124.803 119.914 -0.032 0.000 2.584 158 V HA -0.092 4.028 4.120 -0.001 0.000 0.303 158 V C 1.626 177.638 176.094 -0.138 0.000 1.035 158 V CA 1.298 63.451 62.300 -0.244 0.000 1.172 158 V CB -0.420 31.262 31.823 -0.235 0.000 0.896 158 V HN 0.632 nan 8.190 nan 0.000 0.486 159 M N 3.226 122.753 119.600 -0.122 0.000 2.414 159 M HA 0.351 4.830 4.480 -0.001 0.000 0.251 159 M C 0.888 177.203 176.300 0.026 0.000 1.116 159 M CA 0.802 56.106 55.300 0.007 0.000 1.056 159 M CB 0.745 33.395 32.600 0.083 0.000 1.388 159 M HN 0.925 nan 8.290 nan 0.000 0.487 160 G N 0.535 109.241 108.800 -0.157 0.000 2.350 160 G HA2 0.494 4.453 3.960 -0.001 0.000 0.276 160 G HA3 0.494 4.453 3.960 -0.001 0.000 0.276 160 G C -2.225 172.321 174.900 -0.589 0.000 1.313 160 G CA -0.342 44.430 45.100 -0.547 0.000 0.903 160 G HN 0.364 nan 8.290 nan 0.000 0.490 161 A N -1.057 121.187 122.820 -0.959 0.000 2.605 161 A HA 0.950 5.269 4.320 -0.001 0.000 0.294 161 A C 0.008 177.465 177.584 -0.211 0.000 1.062 161 A CA 0.617 52.434 52.037 -0.366 0.000 0.682 161 A CB 0.937 19.814 19.000 -0.206 0.000 1.278 161 A HN 2.371 nan 8.150 nan 0.000 0.410 162 T N -1.119 113.517 114.554 0.137 0.000 2.904 162 T HA 0.577 4.926 4.350 -0.001 0.000 0.290 162 T C -0.614 174.188 174.700 0.171 0.000 1.018 162 T CA -0.064 62.155 62.100 0.198 0.000 1.075 162 T CB 0.881 69.868 68.868 0.198 0.000 0.986 162 T HN 1.296 nan 8.240 nan 0.000 0.523 163 Y N 1.052 121.358 120.300 0.009 0.000 2.386 163 Y HA 0.432 4.981 4.550 -0.001 0.000 0.334 163 Y C -0.762 175.145 175.900 0.011 0.000 1.002 163 Y CA -1.177 56.917 58.100 -0.009 0.000 1.068 163 Y CB 2.089 40.523 38.460 -0.043 0.000 1.203 163 Y HN 0.920 nan 8.280 nan 0.000 0.443 164 Q N 8.779 128.332 119.800 -0.411 0.000 2.381 164 Q HA 0.419 4.758 4.340 -0.001 0.000 0.263 164 Q C -2.385 173.200 176.000 -0.691 0.000 1.030 164 Q CA -2.222 53.340 55.803 -0.402 0.000 0.772 164 Q CB 2.009 30.649 28.738 -0.162 0.000 1.232 164 Q HN 0.427 nan 8.270 nan 0.000 0.476 165 P HA -0.113 nan 4.420 nan 0.000 0.220 165 P C 0.344 177.488 177.300 -0.260 0.000 1.148 165 P CA 1.123 63.899 63.100 -0.540 0.000 0.803 165 P CB 0.234 31.794 31.700 -0.233 0.000 0.782 166 R N -0.909 119.487 120.500 -0.172 0.000 2.299 166 R HA 0.251 4.591 4.340 -0.001 0.000 0.197 166 R C 1.128 177.392 176.300 -0.060 0.000 0.971 166 R CA -0.100 55.955 56.100 -0.076 0.000 1.030 166 R CB -0.270 30.031 30.300 0.001 0.000 0.932 166 R HN 0.155 nan 8.270 nan 0.000 0.477 167 A N 0.370 123.128 122.820 -0.103 0.000 2.346 167 A HA 0.585 4.904 4.320 -0.001 0.000 0.255 167 A C 0.699 178.220 177.584 -0.105 0.000 1.113 167 A CA 0.524 52.521 52.037 -0.066 0.000 0.798 167 A CB 0.230 19.189 19.000 -0.068 0.000 1.073 167 A HN 0.354 nan 8.150 nan 0.000 0.502 168 G N -1.523 107.229 108.800 -0.081 0.000 2.498 168 G HA2 0.486 4.445 3.960 -0.001 0.000 0.181 168 G HA3 0.486 4.445 3.960 -0.001 0.000 0.181 168 G C -0.770 174.094 174.900 -0.061 0.000 1.169 168 G CA -0.022 45.010 45.100 -0.114 0.000 0.992 168 G HN 1.786 nan 8.290 nan 0.000 0.490 169 I N -2.643 117.887 120.570 -0.066 0.000 3.191 169 I HA 0.952 5.122 4.170 -0.001 0.000 0.313 169 I C -0.466 175.703 176.117 0.088 0.000 1.193 169 I CA -1.246 60.060 61.300 0.011 0.000 0.968 169 I CB 1.969 39.963 38.000 -0.009 0.000 1.262 169 I HN 1.476 nan 8.210 nan 0.000 0.456 170 A N 2.055 124.962 122.820 0.145 0.000 2.556 170 A HA 0.739 5.058 4.320 -0.001 0.000 0.294 170 A C -1.367 176.265 177.584 0.080 0.000 1.091 170 A CA -0.747 51.436 52.037 0.244 0.000 0.704 170 A CB 1.810 21.009 19.000 0.332 0.000 1.300 170 A HN 0.660 nan 8.150 nan 0.000 0.406 171 K N 1.057 121.464 120.400 0.012 0.000 2.310 171 K HA 0.286 4.606 4.320 -0.001 0.000 0.290 171 K C 0.984 177.474 176.600 -0.184 0.000 1.077 171 K CA 0.076 56.196 56.287 -0.279 0.000 0.922 171 K CB -0.081 32.078 32.500 -0.569 0.000 1.057 171 K HN 0.792 nan 8.250 nan 0.000 0.479 172 H N 1.531 120.478 119.070 -0.206 0.000 2.353 172 H HA -0.129 4.426 4.556 -0.001 0.000 0.298 172 H C 0.534 175.748 175.328 -0.191 0.000 1.103 172 H CA 1.858 57.812 56.048 -0.156 0.000 1.293 172 H CB -0.217 29.266 29.762 -0.465 0.000 1.372 172 H HN 0.642 nan 8.280 nan 0.000 0.501 173 D N 0.689 121.133 120.400 0.074 0.000 2.097 173 D HA -0.135 4.504 4.640 -0.001 0.000 0.195 173 D C 2.027 177.798 176.300 -0.883 0.000 0.989 173 D CA 1.559 55.250 54.000 -0.515 0.000 0.827 173 D CB -0.447 39.983 40.800 -0.617 0.000 0.966 173 D HN 0.522 nan 8.370 nan 0.000 0.456 174 H N 0.209 118.897 119.070 -0.635 0.000 2.387 174 H HA -0.020 4.536 4.556 -0.001 0.000 0.299 174 H C 2.381 177.426 175.328 -0.472 0.000 1.090 174 H CA 0.268 56.071 56.048 -0.408 0.000 1.332 174 H CB -0.724 29.028 29.762 -0.017 0.000 1.386 174 H HN 0.002 nan 8.280 nan 0.000 0.516 175 V N 0.975 120.754 119.914 -0.224 0.000 2.261 175 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 175 V C 2.683 178.674 176.094 -0.173 0.000 1.047 175 V CA 1.786 63.835 62.300 -0.419 0.000 1.015 175 V CB -1.168 30.533 31.823 -0.203 0.000 0.642 175 V HN 0.559 nan 8.190 nan 0.000 0.446 176 A N -0.388 122.393 122.820 -0.066 0.000 1.865 176 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 176 A C 1.950 179.671 177.584 0.228 0.000 1.191 176 A CA 2.128 54.206 52.037 0.069 0.000 0.623 176 A CB -0.828 18.184 19.000 0.019 0.000 0.826 176 A HN 0.662 nan 8.150 nan 0.000 0.444 177 W N -0.398 120.970 121.300 0.112 0.000 2.374 177 W HA 0.012 4.672 4.660 -0.001 0.000 0.288 177 W C 2.713 179.246 176.519 0.024 0.000 1.218 177 W CA 0.499 57.961 57.345 0.195 0.000 1.245 177 W CB -1.386 28.226 29.460 0.254 0.000 1.126 177 W HN 0.473 nan 8.180 nan 0.000 0.545 178 A N -0.158 122.569 122.820 -0.155 0.000 1.873 178 A HA -0.138 4.181 4.320 -0.001 0.000 0.215 178 A C 1.937 179.456 177.584 -0.108 0.000 1.186 178 A CA 1.324 53.206 52.037 -0.260 0.000 0.616 178 A CB -1.343 17.356 19.000 -0.502 0.000 0.823 178 A HN 0.178 nan 8.150 nan 0.000 0.442 179 F N 0.186 120.054 119.950 -0.137 0.000 2.126 179 F HA -0.179 4.348 4.527 -0.001 0.000 0.299 179 F C 2.817 178.619 175.800 0.002 0.000 1.096 179 F CA 1.174 59.075 58.000 -0.164 0.000 1.255 179 F CB -0.167 38.711 39.000 -0.203 0.000 0.997 179 F HN 0.281 nan 8.300 nan 0.000 0.479 180 A N -0.271 122.719 122.820 0.284 0.000 1.930 180 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 180 A C 2.246 180.006 177.584 0.294 0.000 1.175 180 A CA 1.459 53.641 52.037 0.241 0.000 0.627 180 A CB -0.674 18.463 19.000 0.228 0.000 0.815 180 A HN 0.315 nan 8.150 nan 0.000 0.443 181 R N -0.639 120.060 120.500 0.333 0.000 2.075 181 R HA -0.113 4.226 4.340 -0.001 0.000 0.232 181 R C 1.889 178.342 176.300 0.255 0.000 1.126 181 R CA 1.361 57.642 56.100 0.302 0.000 0.963 181 R CB -0.134 30.355 30.300 0.315 0.000 0.858 181 R HN 0.214 nan 8.270 nan 0.000 0.435 182 K N 0.635 121.170 120.400 0.224 0.000 2.002 182 K HA -0.049 4.271 4.320 -0.001 0.000 0.209 182 K C 2.024 178.783 176.600 0.265 0.000 1.048 182 K CA 1.485 57.915 56.287 0.239 0.000 0.930 182 K CB -0.759 31.882 32.500 0.234 0.000 0.714 182 K HN 0.227 nan 8.250 nan 0.000 0.438 183 A N 1.728 124.718 122.820 0.282 0.000 1.869 183 A HA -0.321 3.998 4.320 -0.001 0.000 0.218 183 A C 2.164 179.847 177.584 0.166 0.000 1.203 183 A CA 2.524 54.688 52.037 0.212 0.000 0.638 183 A CB -1.182 17.925 19.000 0.179 0.000 0.831 183 A HN 0.533 nan 8.150 nan 0.000 0.450 184 N N -0.493 118.317 118.700 0.183 0.000 2.091 184 N HA -0.244 4.495 4.740 -0.001 0.000 0.193 184 N C 1.809 177.443 175.510 0.207 0.000 1.021 184 N CA 2.026 55.194 53.050 0.198 0.000 0.862 184 N CB -0.244 38.399 38.487 0.260 0.000 1.018 184 N HN 0.698 nan 8.380 nan 0.000 0.429 185 E N -0.422 119.907 120.200 0.215 0.000 2.106 185 E HA -0.134 4.216 4.350 -0.001 0.000 0.192 185 E C 1.176 177.855 176.600 0.131 0.000 0.984 185 E CA 0.841 57.354 56.400 0.188 0.000 0.806 185 E CB -0.018 29.794 29.700 0.186 0.000 0.750 185 E HN 0.500 nan 8.360 nan 0.000 0.458 186 M N -0.512 119.159 119.600 0.120 0.000 2.633 186 M HA 0.121 4.600 4.480 -0.001 0.000 0.226 186 M C 1.079 177.423 176.300 0.072 0.000 1.137 186 M CA 0.795 56.142 55.300 0.077 0.000 1.020 186 M CB 0.778 33.407 32.600 0.049 0.000 1.675 186 M HN 0.406 nan 8.290 nan 0.000 0.500 187 G N -0.051 108.806 108.800 0.094 0.000 2.213 187 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.236 187 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.236 187 G C 0.162 175.126 174.900 0.106 0.000 0.991 187 G CA -0.254 44.903 45.100 0.094 0.000 0.629 187 G HN 0.302 nan 8.290 nan 0.000 0.517 188 V N 1.801 121.772 119.914 0.095 0.000 2.673 188 V HA 0.305 4.425 4.120 -0.001 0.000 0.303 188 V C 0.270 176.406 176.094 0.070 0.000 1.046 188 V CA 0.289 62.632 62.300 0.071 0.000 1.126 188 V CB 1.227 33.078 31.823 0.048 0.000 0.934 188 V HN 0.294 nan 8.190 nan 0.000 0.487 189 D N 4.239 124.664 120.400 0.041 0.000 2.317 189 D HA 0.417 5.056 4.640 -0.001 0.000 0.234 189 D C -0.096 176.158 176.300 -0.076 0.000 1.112 189 D CA -0.031 53.987 54.000 0.030 0.000 0.840 189 D CB 1.053 41.917 40.800 0.106 0.000 1.078 189 D HN 0.358 nan 8.370 nan 0.000 0.486 190 I N 4.205 124.733 120.570 -0.070 0.000 2.297 190 I HA 0.198 4.367 4.170 -0.001 0.000 0.291 190 I C -0.189 175.842 176.117 -0.142 0.000 1.033 190 I CA -0.547 60.657 61.300 -0.160 0.000 1.253 190 I CB 0.729 38.562 38.000 -0.278 0.000 1.396 190 I HN 0.087 nan 8.210 nan 0.000 0.476 191 I N 6.654 127.140 120.570 -0.140 0.000 2.354 191 I HA 0.377 4.546 4.170 -0.001 0.000 0.286 191 I C 0.094 176.151 176.117 -0.100 0.000 1.007 191 I CA -0.459 60.786 61.300 -0.093 0.000 1.167 191 I CB 0.866 38.820 38.000 -0.077 0.000 1.320 191 I HN 0.631 nan 8.210 nan 0.000 0.458 192 Q N 4.291 124.048 119.800 -0.072 0.000 2.194 192 Q HA 0.427 4.767 4.340 -0.001 0.000 0.245 192 Q C 0.114 176.103 176.000 -0.017 0.000 0.993 192 Q CA -0.824 54.946 55.803 -0.054 0.000 0.930 192 Q CB 1.055 29.778 28.738 -0.025 0.000 1.238 192 Q HN 0.458 nan 8.270 nan 0.000 0.486 193 N N -0.473 118.226 118.700 -0.001 0.000 2.710 193 N HA -0.188 4.551 4.740 -0.001 0.000 0.249 193 N C -1.188 174.312 175.510 -0.016 0.000 1.059 193 N CA 0.758 53.813 53.050 0.007 0.000 0.720 193 N CB -1.531 36.974 38.487 0.031 0.000 0.983 193 N HN 0.520 nan 8.380 nan 0.000 0.544 194 C N 0.889 120.164 119.300 -0.040 0.000 2.534 194 C HA 0.355 4.815 4.460 -0.001 0.000 0.309 194 C C 0.216 175.162 174.990 -0.073 0.000 1.072 194 C CA -0.901 58.087 59.018 -0.051 0.000 1.441 194 C CB 0.206 27.916 27.740 -0.052 0.000 1.906 194 C HN 0.324 nan 8.230 nan 0.000 0.429 195 E N 4.374 124.531 120.200 -0.072 0.000 2.146 195 E HA 0.436 4.785 4.350 -0.001 0.000 0.282 195 E C -0.689 175.849 176.600 -0.104 0.000 0.989 195 E CA -0.321 56.025 56.400 -0.090 0.000 0.799 195 E CB 1.336 30.988 29.700 -0.080 0.000 1.088 195 E HN 0.641 nan 8.360 nan 0.000 0.397 196 V N 4.973 124.810 119.914 -0.129 0.000 2.479 196 V HA 0.009 4.128 4.120 -0.001 0.000 0.281 196 V C 1.292 177.277 176.094 -0.182 0.000 1.031 196 V CA 0.744 62.928 62.300 -0.194 0.000 1.038 196 V CB 0.834 32.508 31.823 -0.248 0.000 0.981 196 V HN 0.907 nan 8.190 nan 0.000 0.478 197 T N 0.777 115.222 114.554 -0.182 0.000 3.044 197 T HA 0.553 4.902 4.350 -0.001 0.000 0.260 197 T C 0.549 175.180 174.700 -0.114 0.000 1.019 197 T CA 0.315 62.346 62.100 -0.116 0.000 0.921 197 T CB 0.455 69.278 68.868 -0.075 0.000 1.053 197 T HN 1.108 nan 8.240 nan 0.000 0.533 198 G N 0.187 108.840 108.800 -0.244 0.000 2.322 198 G HA2 0.485 4.445 3.960 -0.001 0.000 0.295 198 G HA3 0.485 4.445 3.960 -0.001 0.000 0.295 198 G C -2.122 172.535 174.900 -0.404 0.000 1.369 198 G CA -1.083 43.920 45.100 -0.161 0.000 0.821 198 G HN 0.166 nan 8.290 nan 0.000 0.536 199 F N -0.625 119.340 119.950 0.025 0.000 2.577 199 F HA 0.719 5.245 4.527 -0.001 0.000 0.318 199 F C 0.214 176.028 175.800 0.024 0.000 1.065 199 F CA -0.946 57.072 58.000 0.030 0.000 0.929 199 F CB 2.357 41.383 39.000 0.042 0.000 1.237 199 F HN 0.223 nan 8.300 nan 0.000 0.468 200 L N 2.665 124.010 121.223 0.202 0.000 2.296 200 L HA 0.580 4.919 4.340 -0.001 0.000 0.286 200 L C -0.744 176.200 176.870 0.124 0.000 1.023 200 L CA -0.691 54.222 54.840 0.122 0.000 0.812 200 L CB 1.632 43.736 42.059 0.076 0.000 1.223 200 L HN 0.614 nan 8.230 nan 0.000 0.421 201 K N 0.964 121.415 120.400 0.085 0.000 2.340 201 K HA 0.269 4.589 4.320 -0.001 0.000 0.244 201 K C 0.101 176.722 176.600 0.035 0.000 0.973 201 K CA -0.729 55.590 56.287 0.053 0.000 0.828 201 K CB 2.167 34.689 32.500 0.037 0.000 1.226 201 K HN 0.584 nan 8.250 nan 0.000 0.437 202 D N -0.057 120.356 120.400 0.021 0.000 2.290 202 D HA 0.015 4.654 4.640 -0.001 0.000 0.224 202 D C 0.872 177.178 176.300 0.010 0.000 0.967 202 D CA 0.995 55.004 54.000 0.015 0.000 0.893 202 D CB -0.037 40.770 40.800 0.011 0.000 1.037 202 D HN 0.558 nan 8.370 nan 0.000 0.477 203 G N -0.507 108.294 108.800 0.002 0.000 2.542 203 G HA2 0.131 4.090 3.960 -0.001 0.000 0.208 203 G HA3 0.131 4.090 3.960 -0.001 0.000 0.208 203 G C 0.616 175.512 174.900 -0.008 0.000 1.976 203 G CA -0.168 44.931 45.100 -0.002 0.000 0.722 203 G HN 0.064 nan 8.290 nan 0.000 0.798 204 E N 0.654 120.842 120.200 -0.020 0.000 2.736 204 E HA 0.244 4.593 4.350 -0.001 0.000 0.208 204 E C -0.430 176.134 176.600 -0.059 0.000 0.996 204 E CA -0.083 56.295 56.400 -0.036 0.000 1.104 204 E CB 0.758 30.437 29.700 -0.036 0.000 1.111 204 E HN 0.302 nan 8.360 nan 0.000 0.455 205 K N 0.816 121.189 120.400 -0.045 0.000 2.345 205 K HA 0.314 4.633 4.320 -0.001 0.000 0.255 205 K C -0.620 175.961 176.600 -0.032 0.000 0.934 205 K CA -0.531 55.723 56.287 -0.055 0.000 0.801 205 K CB 2.414 34.892 32.500 -0.037 0.000 1.137 205 K HN -0.089 nan 8.250 nan 0.000 0.424 206 V N 3.532 123.418 119.914 -0.045 0.000 2.775 206 V HA 0.208 4.327 4.120 -0.001 0.000 0.299 206 V C 0.624 176.744 176.094 0.043 0.000 1.062 206 V CA 0.962 63.269 62.300 0.011 0.000 1.063 206 V CB 1.382 33.210 31.823 0.007 0.000 0.994 206 V HN 1.095 nan 8.190 nan 0.000 0.483 207 T N 1.337 115.938 114.554 0.079 0.000 3.046 207 T HA 0.548 4.898 4.350 -0.001 0.000 0.270 207 T C 0.386 175.137 174.700 0.085 0.000 0.920 207 T CA 0.439 62.580 62.100 0.069 0.000 0.874 207 T CB 0.191 69.089 68.868 0.050 0.000 1.214 207 T HN 1.484 nan 8.240 nan 0.000 0.536 208 G N 0.949 109.818 108.800 0.115 0.000 2.340 208 G HA2 0.519 4.478 3.960 -0.001 0.000 0.299 208 G HA3 0.519 4.478 3.960 -0.001 0.000 0.299 208 G C -1.889 173.062 174.900 0.085 0.000 1.291 208 G CA -0.052 45.107 45.100 0.097 0.000 0.841 208 G HN 1.078 nan 8.290 nan 0.000 0.500 209 V N -2.467 117.440 119.914 -0.011 0.000 2.789 209 V HA 0.897 5.016 4.120 -0.001 0.000 0.311 209 V C -0.684 175.325 176.094 -0.142 0.000 1.073 209 V CA -1.335 60.856 62.300 -0.181 0.000 0.921 209 V CB 1.759 33.408 31.823 -0.290 0.000 1.009 209 V HN 0.825 nan 8.190 nan 0.000 0.426 210 K N 2.737 123.024 120.400 -0.188 0.000 2.205 210 K HA 0.802 5.121 4.320 -0.001 0.000 0.279 210 K C -0.099 176.411 176.600 -0.149 0.000 1.027 210 K CA 0.606 56.818 56.287 -0.125 0.000 0.932 210 K CB 1.167 33.614 32.500 -0.089 0.000 1.032 210 K HN 1.359 nan 8.250 nan 0.000 0.466 211 T N -1.033 113.464 114.554 -0.096 0.000 2.843 211 T HA 0.254 4.603 4.350 -0.001 0.000 0.302 211 T C 0.721 175.388 174.700 -0.056 0.000 1.232 211 T CA -0.202 61.845 62.100 -0.088 0.000 1.009 211 T CB 0.936 69.757 68.868 -0.078 0.000 1.254 211 T HN 0.530 nan 8.240 nan 0.000 0.504 212 T N -0.750 113.774 114.554 -0.050 0.000 3.113 212 T HA 0.102 4.451 4.350 -0.001 0.000 0.263 212 T C 1.199 175.886 174.700 -0.021 0.000 1.143 212 T CA 0.363 62.444 62.100 -0.032 0.000 1.090 212 T CB -0.345 68.505 68.868 -0.029 0.000 0.922 212 T HN 0.698 nan 8.240 nan 0.000 0.521 213 R N 0.726 121.214 120.500 -0.021 0.000 2.509 213 R HA 0.514 4.854 4.340 -0.001 0.000 0.300 213 R C 0.798 177.097 176.300 -0.002 0.000 0.985 213 R CA 0.049 56.145 56.100 -0.007 0.000 1.092 213 R CB 0.884 31.183 30.300 -0.002 0.000 1.237 213 R HN 0.508 nan 8.270 nan 0.000 0.546 214 G N 0.220 109.014 108.800 -0.010 0.000 2.440 214 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.684 214 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.684 214 G C -0.564 174.331 174.900 -0.008 0.000 1.309 214 G CA -1.134 43.964 45.100 -0.005 0.000 0.931 214 G HN -0.018 nan 8.290 nan 0.000 0.612 215 T N 0.315 114.867 114.554 -0.004 0.000 2.919 215 T HA 0.558 4.907 4.350 -0.001 0.000 0.302 215 T C 0.530 175.242 174.700 0.021 0.000 1.031 215 T CA 0.508 62.606 62.100 -0.003 0.000 1.127 215 T CB 0.478 69.345 68.868 -0.001 0.000 0.952 215 T HN 0.593 nan 8.240 nan 0.000 0.540 216 I N 3.349 123.937 120.570 0.031 0.000 2.500 216 I HA 0.319 4.488 4.170 -0.001 0.000 0.286 216 I C -0.421 175.747 176.117 0.085 0.000 1.063 216 I CA -0.670 60.679 61.300 0.082 0.000 1.062 216 I CB 1.517 39.585 38.000 0.113 0.000 1.223 216 I HN 0.348 nan 8.210 nan 0.000 0.435 217 L N 5.421 126.694 121.223 0.085 0.000 2.421 217 L HA 0.838 5.177 4.340 -0.001 0.000 0.263 217 L C 0.252 177.187 176.870 0.108 0.000 1.122 217 L CA -0.407 54.477 54.840 0.074 0.000 0.804 217 L CB 1.307 43.391 42.059 0.042 0.000 1.150 217 L HN 0.701 nan 8.230 nan 0.000 0.457 218 A N 0.416 123.295 122.820 0.098 0.000 2.517 218 A HA 0.572 4.891 4.320 -0.001 0.000 0.297 218 A C 0.400 178.039 177.584 0.091 0.000 1.050 218 A CA 0.013 52.120 52.037 0.117 0.000 0.694 218 A CB 1.301 20.381 19.000 0.134 0.000 1.277 218 A HN 0.810 nan 8.150 nan 0.000 0.400 219 G N 0.684 109.537 108.800 0.089 0.000 2.404 219 G HA2 0.164 4.124 3.960 -0.001 0.000 0.215 219 G HA3 0.164 4.124 3.960 -0.001 0.000 0.215 219 G C 0.588 175.540 174.900 0.087 0.000 1.174 219 G CA 1.017 46.160 45.100 0.072 0.000 0.780 219 G HN 0.661 nan 8.290 nan 0.000 0.537 220 K N -1.156 119.313 120.400 0.116 0.000 2.469 220 K HA 0.619 4.938 4.320 -0.001 0.000 0.254 220 K C -1.649 175.051 176.600 0.167 0.000 0.939 220 K CA -0.608 55.779 56.287 0.167 0.000 0.812 220 K CB 3.440 36.079 32.500 0.232 0.000 1.301 220 K HN -0.080 nan 8.250 nan 0.000 0.433 221 V N 1.482 121.508 119.914 0.187 0.000 2.577 221 V HA 0.670 4.790 4.120 -0.001 0.000 0.303 221 V C -1.107 175.122 176.094 0.226 0.000 1.042 221 V CA -0.879 61.533 62.300 0.186 0.000 0.872 221 V CB 1.668 33.616 31.823 0.207 0.000 0.998 221 V HN 0.883 nan 8.190 nan 0.000 0.423 222 A N 5.825 128.767 122.820 0.203 0.000 2.318 222 A HA 0.857 5.177 4.320 -0.001 0.000 0.317 222 A C -0.832 176.854 177.584 0.170 0.000 1.159 222 A CA -0.515 51.644 52.037 0.204 0.000 0.799 222 A CB 0.793 19.880 19.000 0.146 0.000 1.194 222 A HN 0.822 nan 8.150 nan 0.000 0.479 223 L N 2.508 123.843 121.223 0.188 0.000 2.261 223 L HA 0.540 4.880 4.340 -0.001 0.000 0.289 223 L C 0.647 177.613 176.870 0.159 0.000 1.059 223 L CA -0.217 54.737 54.840 0.191 0.000 0.816 223 L CB 1.515 43.712 42.059 0.231 0.000 1.191 223 L HN 0.806 nan 8.230 nan 0.000 0.431 224 A N 2.491 125.381 122.820 0.116 0.000 3.248 224 A HA 0.530 4.849 4.320 -0.001 0.000 0.315 224 A C 0.905 178.522 177.584 0.055 0.000 0.974 224 A CA -0.190 51.903 52.037 0.094 0.000 0.939 224 A CB 0.211 19.251 19.000 0.067 0.000 1.061 224 A HN 0.819 nan 8.150 nan 0.000 0.481 225 G N -0.666 108.186 108.800 0.087 0.000 3.159 225 G HA2 0.478 4.438 3.960 -0.001 0.000 0.232 225 G HA3 0.478 4.438 3.960 -0.001 0.000 0.232 225 G C 1.025 175.991 174.900 0.111 0.000 1.116 225 G CA 0.961 46.113 45.100 0.087 0.000 0.767 225 G HN 1.680 nan 8.290 nan 0.000 0.547 226 A N 0.175 123.042 122.820 0.079 0.000 5.251 226 A HA -0.234 4.085 4.320 -0.001 0.000 0.334 226 A C 2.465 180.089 177.584 0.066 0.000 1.764 226 A CA 2.296 54.367 52.037 0.056 0.000 0.708 226 A CB -1.604 17.388 19.000 -0.013 0.000 1.420 226 A HN 1.466 nan 8.150 nan 0.000 0.394 227 G N -2.309 106.516 108.800 0.042 0.000 2.507 227 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.221 227 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.221 227 G C 0.907 175.774 174.900 -0.056 0.000 1.119 227 G CA 1.946 47.008 45.100 -0.063 0.000 0.751 227 G HN 1.043 nan 8.290 nan 0.000 0.574 228 H N -0.252 118.888 119.070 0.117 0.000 2.538 228 H HA 0.340 4.896 4.556 -0.001 0.000 0.286 228 H C 2.351 177.737 175.328 0.097 0.000 1.035 228 H CA 0.340 56.481 56.048 0.155 0.000 1.169 228 H CB 0.568 30.389 29.762 0.098 0.000 1.417 228 H HN 0.237 nan 8.280 nan 0.000 0.567 229 S N -0.509 115.278 115.700 0.144 0.000 2.382 229 S HA -0.163 4.306 4.470 -0.001 0.000 0.228 229 S C 2.183 176.799 174.600 0.028 0.000 1.027 229 S CA 1.301 59.558 58.200 0.095 0.000 0.991 229 S CB -0.005 63.243 63.200 0.080 0.000 0.823 229 S HN 0.431 nan 8.310 nan 0.000 0.469 230 S N 1.109 116.820 115.700 0.018 0.000 2.383 230 S HA -0.051 4.418 4.470 -0.001 0.000 0.227 230 S C 2.004 176.583 174.600 -0.035 0.000 1.026 230 S CA 0.883 59.059 58.200 -0.040 0.000 0.981 230 S CB -0.343 62.849 63.200 -0.013 0.000 0.818 230 S HN 0.336 nan 8.310 nan 0.000 0.472 231 V N 2.066 122.000 119.914 0.034 0.000 2.295 231 V HA -0.165 3.954 4.120 -0.001 0.000 0.246 231 V C 2.185 178.312 176.094 0.055 0.000 1.049 231 V CA 1.563 63.885 62.300 0.035 0.000 1.024 231 V CB -0.679 31.190 31.823 0.076 0.000 0.648 231 V HN 0.408 nan 8.190 nan 0.000 0.447 232 L N -0.140 121.140 121.223 0.095 0.000 2.027 232 L HA -0.132 4.208 4.340 -0.001 0.000 0.206 232 L C 2.762 179.658 176.870 0.043 0.000 1.074 232 L CA 1.577 56.532 54.840 0.191 0.000 0.745 232 L CB -0.804 41.393 42.059 0.230 0.000 0.898 232 L HN 0.352 nan 8.230 nan 0.000 0.433 233 A N -0.184 122.519 122.820 -0.195 0.000 1.883 233 A HA -0.300 4.019 4.320 -0.001 0.000 0.217 233 A C 2.224 179.528 177.584 -0.466 0.000 1.186 233 A CA 2.090 53.713 52.037 -0.690 0.000 0.624 233 A CB -0.649 17.695 19.000 -1.094 0.000 0.822 233 A HN 0.486 nan 8.150 nan 0.000 0.444 234 E N -0.224 119.830 120.200 -0.243 0.000 2.058 234 E HA -0.199 4.150 4.350 -0.001 0.000 0.194 234 E C 1.951 178.533 176.600 -0.029 0.000 0.997 234 E CA 1.294 57.621 56.400 -0.121 0.000 0.801 234 E CB -0.247 29.412 29.700 -0.069 0.000 0.746 234 E HN 0.632 nan 8.360 nan 0.000 0.450 235 L N 0.093 121.349 121.223 0.056 0.000 2.042 235 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 235 L C 2.505 179.513 176.870 0.230 0.000 1.076 235 L CA 1.206 56.167 54.840 0.202 0.000 0.749 235 L CB -0.388 41.890 42.059 0.365 0.000 0.893 235 L HN 0.238 nan 8.230 nan 0.000 0.432 236 A N -0.675 122.134 122.820 -0.018 0.000 2.169 236 A HA 0.215 4.535 4.320 -0.001 0.000 0.212 236 A C 1.594 179.169 177.584 -0.016 0.000 1.153 236 A CA 0.764 52.630 52.037 -0.284 0.000 0.756 236 A CB -0.405 18.231 19.000 -0.607 0.000 0.813 236 A HN 0.539 nan 8.150 nan 0.000 0.471 237 G N -1.034 107.768 108.800 0.004 0.000 2.248 237 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.263 237 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.263 237 G C -0.105 174.867 174.900 0.121 0.000 1.082 237 G CA 0.392 45.513 45.100 0.034 0.000 0.863 237 G HN 1.528 nan 8.290 nan 0.000 0.495 238 F N -1.848 118.050 119.950 -0.086 0.000 2.650 238 F HA 0.875 5.401 4.527 -0.001 0.000 0.320 238 F C -0.201 175.569 175.800 -0.049 0.000 1.091 238 F CA -1.792 56.166 58.000 -0.069 0.000 0.962 238 F CB 1.129 40.076 39.000 -0.088 0.000 1.363 238 F HN 0.062 nan 8.300 nan 0.000 0.482 239 E N 1.977 122.153 120.200 -0.039 0.000 2.231 239 E HA 0.555 4.904 4.350 -0.001 0.000 0.277 239 E C -1.289 175.239 176.600 -0.119 0.000 0.999 239 E CA -0.784 55.545 56.400 -0.118 0.000 0.827 239 E CB 2.378 32.067 29.700 -0.019 0.000 1.101 239 E HN 0.549 nan 8.360 nan 0.000 0.393 240 L N 3.614 124.733 121.223 -0.173 0.000 2.362 240 L HA 0.348 4.687 4.340 -0.001 0.000 0.275 240 L C -2.095 174.697 176.870 -0.129 0.000 0.998 240 L CA -1.921 52.855 54.840 -0.106 0.000 0.820 240 L CB 2.137 44.124 42.059 -0.120 0.000 1.270 240 L HN 0.392 nan 8.230 nan 0.000 0.415 241 P HA 0.224 nan 4.420 nan 0.000 0.212 241 P C -0.710 176.432 177.300 -0.263 0.000 1.816 241 P CA -0.026 62.898 63.100 -0.294 0.000 0.944 241 P CB -0.465 30.882 31.700 -0.588 0.000 1.896 242 I N -3.057 117.420 120.570 -0.155 0.000 3.023 242 I HA 0.648 4.818 4.170 -0.001 0.000 0.312 242 I C -0.634 175.422 176.117 -0.101 0.000 1.056 242 I CA -1.159 60.075 61.300 -0.110 0.000 1.033 242 I CB 2.011 39.968 38.000 -0.071 0.000 1.233 242 I HN -0.233 nan 8.210 nan 0.000 0.462 243 Q N 1.885 121.623 119.800 -0.104 0.000 2.397 243 Q HA 0.498 4.837 4.340 -0.001 0.000 0.275 243 Q C -1.456 174.340 176.000 -0.341 0.000 1.090 243 Q CA -0.773 54.910 55.803 -0.201 0.000 0.809 243 Q CB 2.478 31.116 28.738 -0.167 0.000 1.362 243 Q HN 0.787 nan 8.270 nan 0.000 0.431 244 S N 1.881 117.274 115.700 -0.511 0.000 2.456 244 S HA 0.532 5.001 4.470 -0.001 0.000 0.316 244 S C -0.802 173.346 174.600 -0.753 0.000 1.089 244 S CA -0.603 57.235 58.200 -0.603 0.000 1.101 244 S CB 0.505 63.199 63.200 -0.843 0.000 0.995 244 S HN 0.339 nan 8.310 nan 0.000 0.468 245 H N 1.893 120.794 119.070 -0.281 0.000 2.679 245 H HA 0.433 4.988 4.556 -0.001 0.000 0.367 245 H C -2.801 172.385 175.328 -0.236 0.000 1.162 245 H CA -2.168 53.725 56.048 -0.259 0.000 1.181 245 H CB 1.484 31.121 29.762 -0.208 0.000 1.693 245 H HN 0.259 nan 8.280 nan 0.000 0.538 246 P HA 0.083 nan 4.420 nan 0.000 0.275 246 P C -0.676 176.577 177.300 -0.078 0.000 1.227 246 P CA -0.359 62.689 63.100 -0.087 0.000 0.781 246 P CB 0.699 32.341 31.700 -0.096 0.000 0.906 247 L N 2.900 124.096 121.223 -0.044 0.000 2.385 247 L HA 0.402 4.742 4.340 -0.001 0.000 0.273 247 L C -0.711 176.106 176.870 -0.088 0.000 0.990 247 L CA -0.346 54.462 54.840 -0.052 0.000 0.821 247 L CB 1.813 43.873 42.059 0.002 0.000 1.279 247 L HN 0.310 nan 8.230 nan 0.000 0.412 248 Q N 2.930 122.636 119.800 -0.157 0.000 2.226 248 Q HA 0.904 5.243 4.340 -0.001 0.000 0.256 248 Q C -1.019 174.735 176.000 -0.410 0.000 0.962 248 Q CA -0.738 54.904 55.803 -0.268 0.000 0.887 248 Q CB 2.205 30.803 28.738 -0.232 0.000 1.282 248 Q HN 0.862 nan 8.270 nan 0.000 0.449 249 A N 1.157 123.530 122.820 -0.746 0.000 2.583 249 A HA 0.869 5.189 4.320 -0.001 0.000 0.289 249 A C -1.809 175.066 177.584 -1.182 0.000 1.151 249 A CA -0.610 50.872 52.037 -0.925 0.000 0.695 249 A CB 1.277 19.728 19.000 -0.915 0.000 1.290 249 A HN 0.579 nan 8.150 nan 0.000 0.419 250 L N -2.148 118.542 121.223 -0.888 0.000 2.671 250 L HA 0.934 5.274 4.340 -0.001 0.000 0.259 250 L C -0.720 176.097 176.870 -0.089 0.000 1.021 250 L CA -0.849 53.722 54.840 -0.447 0.000 0.871 250 L CB 1.407 43.338 42.059 -0.212 0.000 1.472 250 L HN 1.298 nan 8.230 nan 0.000 0.410 251 V N -1.951 118.073 119.914 0.184 0.000 3.001 251 V HA 0.966 5.086 4.120 -0.001 0.000 0.314 251 V C 0.325 176.480 176.094 0.102 0.000 1.099 251 V CA 0.148 62.547 62.300 0.166 0.000 0.989 251 V CB 1.217 33.188 31.823 0.246 0.000 1.040 251 V HN 1.272 nan 8.190 nan 0.000 0.434 252 S N 0.988 116.727 115.700 0.066 0.000 2.666 252 S HA 0.510 4.979 4.470 -0.001 0.000 0.279 252 S C 0.174 174.823 174.600 0.082 0.000 1.149 252 S CA -0.239 58.022 58.200 0.102 0.000 1.020 252 S CB 0.914 64.198 63.200 0.141 0.000 1.127 252 S HN 1.212 nan 8.310 nan 0.000 0.537 253 E N 0.296 120.532 120.200 0.059 0.000 2.405 253 E HA 0.209 4.558 4.350 -0.001 0.000 0.253 253 E C -0.502 175.921 176.600 -0.294 0.000 1.257 253 E CA -0.579 55.748 56.400 -0.121 0.000 0.960 253 E CB 0.139 29.736 29.700 -0.171 0.000 1.077 253 E HN 0.655 nan 8.360 nan 0.000 0.512 254 L N 1.074 122.084 121.223 -0.355 0.000 2.367 254 L HA 0.271 4.610 4.340 -0.001 0.000 0.275 254 L C -0.300 176.208 176.870 -0.603 0.000 1.129 254 L CA -0.119 54.530 54.840 -0.317 0.000 0.839 254 L CB -0.253 41.700 42.059 -0.177 0.000 1.133 254 L HN 0.382 nan 8.230 nan 0.000 0.453 255 F N 0.483 120.421 119.950 -0.021 0.000 2.593 255 F HA 0.368 4.894 4.527 -0.001 0.000 0.320 255 F C 0.617 176.408 175.800 -0.016 0.000 1.060 255 F CA -0.916 57.077 58.000 -0.013 0.000 0.940 255 F CB 1.351 40.339 39.000 -0.019 0.000 1.268 255 F HN 0.427 nan 8.300 nan 0.000 0.475 256 E N 1.759 122.077 120.200 0.197 0.000 2.436 256 E HA 0.063 4.413 4.350 -0.001 0.000 0.262 256 E C -2.321 174.347 176.600 0.113 0.000 1.063 256 E CA -1.395 55.071 56.400 0.110 0.000 0.944 256 E CB -0.025 29.734 29.700 0.098 0.000 0.950 256 E HN 0.163 nan 8.360 nan 0.000 0.444 257 P HA -0.114 nan 4.420 nan 0.000 0.258 257 P C 0.120 177.466 177.300 0.077 0.000 1.187 257 P CA 0.513 63.645 63.100 0.053 0.000 0.767 257 P CB 0.312 32.025 31.700 0.021 0.000 0.770 258 V N 0.163 120.143 119.914 0.111 0.000 3.408 258 V HA 0.257 4.376 4.120 -0.001 0.000 0.263 258 V C 0.207 176.418 176.094 0.195 0.000 1.503 258 V CA 0.387 62.764 62.300 0.129 0.000 1.046 258 V CB -0.251 31.652 31.823 0.133 0.000 0.851 258 V HN 0.432 nan 8.190 nan 0.000 0.435 259 H N 3.264 122.375 119.070 0.068 0.000 2.854 259 H HA 0.588 5.144 4.556 -0.001 0.000 0.275 259 H C -2.477 172.882 175.328 0.052 0.000 1.198 259 H CA -1.708 54.382 56.048 0.071 0.000 1.489 259 H CB 2.277 32.099 29.762 0.099 0.000 1.519 259 H HN 0.140 nan 8.280 nan 0.000 0.503 260 P HA 0.108 nan 4.420 nan 0.000 0.261 260 P C 0.293 177.501 177.300 -0.154 0.000 1.268 260 P CA 0.181 63.220 63.100 -0.102 0.000 0.833 260 P CB 1.085 32.775 31.700 -0.017 0.000 1.231 261 T N -0.736 113.660 114.554 -0.263 0.000 2.773 261 T HA 0.450 4.799 4.350 -0.001 0.000 0.278 261 T C -0.924 173.629 174.700 -0.245 0.000 1.011 261 T CA -0.612 61.403 62.100 -0.141 0.000 1.014 261 T CB 1.423 70.334 68.868 0.071 0.000 1.293 261 T HN -0.357 nan 8.240 nan 0.000 0.554 262 V N 2.145 122.053 119.914 -0.010 0.000 2.481 262 V HA 0.606 4.726 4.120 -0.001 0.000 0.286 262 V C -0.339 175.895 176.094 0.233 0.000 1.042 262 V CA -0.515 61.838 62.300 0.088 0.000 0.928 262 V CB 1.384 33.251 31.823 0.073 0.000 0.986 262 V HN 0.639 nan 8.190 nan 0.000 0.462 263 V N 6.291 126.422 119.914 0.363 0.000 2.540 263 V HA 0.588 4.707 4.120 -0.001 0.000 0.302 263 V C -0.221 176.080 176.094 0.345 0.000 1.035 263 V CA -0.406 62.124 62.300 0.384 0.000 0.873 263 V CB 1.768 33.941 31.823 0.583 0.000 0.992 263 V HN 0.864 nan 8.190 nan 0.000 0.428 264 M N 3.537 123.304 119.600 0.278 0.000 2.393 264 M HA 0.601 5.080 4.480 -0.001 0.000 0.299 264 M C -0.713 175.751 176.300 0.274 0.000 1.103 264 M CA -0.393 55.081 55.300 0.289 0.000 0.910 264 M CB 2.390 35.103 32.600 0.188 0.000 1.659 264 M HN 0.556 nan 8.290 nan 0.000 0.445 265 S N 0.863 116.759 115.700 0.328 0.000 2.677 265 S HA 0.417 4.887 4.470 -0.001 0.000 0.283 265 S C -0.111 174.706 174.600 0.361 0.000 1.159 265 S CA -0.691 57.706 58.200 0.328 0.000 1.001 265 S CB 0.878 64.280 63.200 0.336 0.000 1.032 265 S HN 0.782 nan 8.310 nan 0.000 0.487 266 N N 2.787 121.630 118.700 0.239 0.000 2.250 266 N HA -0.036 4.704 4.740 -0.001 0.000 0.181 266 N C 1.381 176.877 175.510 -0.023 0.000 1.017 266 N CA 0.977 54.056 53.050 0.047 0.000 0.866 266 N CB -0.451 38.024 38.487 -0.021 0.000 0.985 266 N HN 0.759 nan 8.380 nan 0.000 0.429 267 H N -0.089 118.934 119.070 -0.080 0.000 2.395 267 H HA 0.171 4.727 4.556 -0.001 0.000 0.299 267 H C 0.016 175.168 175.328 -0.295 0.000 1.070 267 H CA 0.755 56.657 56.048 -0.243 0.000 1.356 267 H CB 0.430 30.012 29.762 -0.300 0.000 1.401 267 H HN 0.058 nan 8.280 nan 0.000 0.524 268 I N 1.636 122.060 120.570 -0.244 0.000 2.555 268 I HA 0.026 4.195 4.170 -0.001 0.000 0.275 268 I C -0.344 175.786 176.117 0.021 0.000 1.082 268 I CA -0.213 60.990 61.300 -0.161 0.000 1.167 268 I CB 1.040 38.894 38.000 -0.243 0.000 1.312 268 I HN 0.188 nan 8.210 nan 0.000 0.493 269 H N 6.169 125.196 119.070 -0.073 0.000 3.015 269 H HA 0.447 5.002 4.556 -0.001 0.000 0.268 269 H C -1.107 174.214 175.328 -0.012 0.000 1.113 269 H CA 0.005 56.045 56.048 -0.013 0.000 1.479 269 H CB 0.963 30.715 29.762 -0.018 0.000 1.493 269 H HN 0.348 nan 8.280 nan 0.000 0.486 270 V N 6.515 126.410 119.914 -0.032 0.000 3.167 270 V HA 0.322 4.442 4.120 -0.001 0.000 0.293 270 V C -1.984 174.144 176.094 0.057 0.000 1.379 270 V CA -0.663 61.531 62.300 -0.176 0.000 1.019 270 V CB 2.317 34.101 31.823 -0.066 0.000 1.115 270 V HN 0.726 nan 8.190 nan 0.000 0.442 271 Y N 3.231 123.514 120.300 -0.028 0.000 2.457 271 Y HA 0.917 5.466 4.550 -0.001 0.000 0.343 271 Y C -0.912 175.019 175.900 0.051 0.000 0.994 271 Y CA -1.319 56.812 58.100 0.052 0.000 1.031 271 Y CB 1.862 40.347 38.460 0.042 0.000 1.246 271 Y HN 0.649 nan 8.280 nan 0.000 0.449 272 V N 2.524 122.597 119.914 0.265 0.000 3.000 272 V HA 0.830 4.950 4.120 -0.001 0.000 0.300 272 V C -1.268 174.988 176.094 0.269 0.000 1.251 272 V CA 0.077 62.476 62.300 0.166 0.000 0.972 272 V CB 2.262 34.109 31.823 0.040 0.000 1.065 272 V HN 1.346 nan 8.190 nan 0.000 0.431 273 S N 4.535 120.337 115.700 0.171 0.000 2.697 273 S HA 0.706 5.176 4.470 -0.001 0.000 0.289 273 S C -1.037 173.619 174.600 0.092 0.000 1.149 273 S CA -0.758 57.499 58.200 0.095 0.000 0.850 273 S CB 2.056 65.271 63.200 0.025 0.000 1.151 273 S HN 1.025 nan 8.310 nan 0.000 0.491 274 Q N 0.618 120.431 119.800 0.022 0.000 2.333 274 Q HA 0.661 5.000 4.340 -0.001 0.000 0.265 274 Q C -0.333 175.667 176.000 0.001 0.000 0.989 274 Q CA -0.863 54.957 55.803 0.027 0.000 0.842 274 Q CB 1.499 30.271 28.738 0.056 0.000 1.262 274 Q HN 0.995 nan 8.270 nan 0.000 0.451 275 A N 2.890 125.715 122.820 0.008 0.000 2.366 275 A HA 0.010 4.329 4.320 -0.001 0.000 0.249 275 A C 0.788 178.394 177.584 0.037 0.000 1.084 275 A CA -0.077 51.968 52.037 0.014 0.000 0.794 275 A CB 0.197 19.195 19.000 -0.002 0.000 1.034 275 A HN 1.080 nan 8.150 nan 0.000 0.491 276 H N 0.601 119.658 119.070 -0.023 0.000 2.390 276 H HA -0.152 4.403 4.556 -0.001 0.000 0.298 276 H C 1.746 177.080 175.328 0.011 0.000 1.106 276 H CA 2.403 58.448 56.048 -0.005 0.000 1.297 276 H CB 0.186 29.948 29.762 0.000 0.000 1.375 276 H HN 0.788 nan 8.280 nan 0.000 0.509 277 K N -0.454 119.980 120.400 0.056 0.000 2.283 277 K HA -0.062 4.257 4.320 -0.001 0.000 0.202 277 K C 1.170 177.746 176.600 -0.040 0.000 1.048 277 K CA 1.175 57.477 56.287 0.025 0.000 0.948 277 K CB 0.205 32.750 32.500 0.075 0.000 0.742 277 K HN 0.500 nan 8.250 nan 0.000 0.458 278 G N 1.052 109.833 108.800 -0.031 0.000 2.260 278 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.179 278 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.179 278 G C -0.441 174.478 174.900 0.032 0.000 1.002 278 G CA 0.071 45.163 45.100 -0.014 0.000 0.677 278 G HN 0.452 nan 8.290 nan 0.000 0.486 279 E N 2.009 122.222 120.200 0.021 0.000 2.313 279 E HA 0.543 4.892 4.350 -0.001 0.000 0.272 279 E C 0.085 176.703 176.600 0.029 0.000 1.038 279 E CA -0.703 55.721 56.400 0.040 0.000 0.863 279 E CB 1.266 30.983 29.700 0.029 0.000 1.060 279 E HN 0.359 nan 8.360 nan 0.000 0.402 280 L N 1.683 122.903 121.223 -0.005 0.000 2.397 280 L HA 0.245 4.584 4.340 -0.001 0.000 0.271 280 L C -0.141 176.706 176.870 -0.039 0.000 1.148 280 L CA -0.737 54.043 54.840 -0.100 0.000 0.825 280 L CB 0.977 42.830 42.059 -0.344 0.000 1.117 280 L HN 0.314 nan 8.230 nan 0.000 0.456 281 V N 4.702 124.606 119.914 -0.017 0.000 2.444 281 V HA 0.528 4.647 4.120 -0.001 0.000 0.294 281 V C -0.184 175.899 176.094 -0.018 0.000 1.022 281 V CA -0.392 61.927 62.300 0.030 0.000 0.850 281 V CB 1.726 33.587 31.823 0.063 0.000 0.992 281 V HN 0.781 nan 8.190 nan 0.000 0.426 282 M N 3.911 123.453 119.600 -0.097 0.000 2.501 282 M HA 0.862 5.342 4.480 -0.001 0.000 0.293 282 M C -0.440 175.640 176.300 -0.366 0.000 1.192 282 M CA -0.181 54.997 55.300 -0.204 0.000 0.886 282 M CB 2.528 34.998 32.600 -0.215 0.000 1.710 282 M HN 0.801 nan 8.290 nan 0.000 0.457 283 G N 1.297 109.694 108.800 -0.673 0.000 2.682 283 G HA2 0.896 4.855 3.960 -0.001 0.000 0.290 283 G HA3 0.896 4.855 3.960 -0.001 0.000 0.290 283 G C -1.945 172.083 174.900 -1.453 0.000 1.425 283 G CA -0.107 44.467 45.100 -0.877 0.000 0.807 283 G HN 1.050 nan 8.290 nan 0.000 0.482 284 A N -1.201 121.078 122.820 -0.902 0.000 4.504 284 A HA 0.953 5.272 4.320 -0.001 0.000 0.202 284 A C 0.640 178.082 177.584 -0.237 0.000 0.770 284 A CA 0.274 51.842 52.037 -0.782 0.000 0.714 284 A CB 0.154 18.832 19.000 -0.536 0.000 1.741 284 A HN 2.015 nan 8.150 nan 0.000 0.888 285 G N -0.457 108.304 108.800 -0.064 0.000 2.569 285 G HA2 0.471 4.431 3.960 -0.001 0.000 0.249 285 G HA3 0.471 4.431 3.960 -0.001 0.000 0.249 285 G C -0.036 174.870 174.900 0.009 0.000 1.216 285 G CA -0.300 44.887 45.100 0.144 0.000 0.845 285 G HN 0.665 nan 8.290 nan 0.000 0.568 286 I N 0.033 120.606 120.570 0.005 0.000 2.754 286 I HA -0.007 4.163 4.170 -0.001 0.000 0.285 286 I C -0.082 175.943 176.117 -0.154 0.000 1.166 286 I CA -0.233 61.017 61.300 -0.085 0.000 1.417 286 I CB 0.633 38.561 38.000 -0.120 0.000 1.382 286 I HN 0.407 nan 8.210 nan 0.000 0.588 287 D N 3.657 123.923 120.400 -0.223 0.000 2.348 287 D HA 0.042 4.682 4.640 -0.001 0.000 0.253 287 D C 0.946 176.978 176.300 -0.447 0.000 1.161 287 D CA 0.178 53.971 54.000 -0.345 0.000 0.876 287 D CB 1.032 41.505 40.800 -0.545 0.000 1.160 287 D HN 0.503 nan 8.370 nan 0.000 0.459 288 S N 1.765 117.291 115.700 -0.291 0.000 2.522 288 S HA -0.077 4.392 4.470 -0.001 0.000 0.227 288 S C 0.601 175.197 174.600 -0.005 0.000 0.986 288 S CA -0.013 58.055 58.200 -0.221 0.000 0.929 288 S CB -0.499 62.659 63.200 -0.069 0.000 0.769 288 S HN 0.548 nan 8.310 nan 0.000 0.529 289 Y N 1.259 121.653 120.300 0.156 0.000 2.316 289 Y HA 0.658 5.207 4.550 -0.001 0.000 0.324 289 Y C -0.030 175.996 175.900 0.211 0.000 1.267 289 Y CA -1.970 56.230 58.100 0.167 0.000 1.311 289 Y CB -0.175 38.342 38.460 0.095 0.000 1.267 289 Y HN -0.184 nan 8.280 nan 0.000 0.516 290 N N 0.669 119.496 118.700 0.212 0.000 2.492 290 N HA 0.461 5.200 4.740 -0.001 0.000 0.262 290 N C -0.259 175.316 175.510 0.109 0.000 1.202 290 N CA 0.516 53.545 53.050 -0.036 0.000 0.926 290 N CB 1.059 39.515 38.487 -0.052 0.000 1.078 290 N HN 1.025 nan 8.380 nan 0.000 0.454 291 G N 0.443 109.184 108.800 -0.099 0.000 2.752 291 G HA2 0.370 4.329 3.960 -0.001 0.000 0.298 291 G HA3 0.370 4.329 3.960 -0.001 0.000 0.298 291 G C -1.232 173.572 174.900 -0.161 0.000 1.434 291 G CA -0.519 44.602 45.100 0.037 0.000 1.004 291 G HN 0.525 nan 8.290 nan 0.000 0.560 292 Y N 1.359 121.666 120.300 0.012 0.000 2.636 292 Y HA 0.289 4.838 4.550 -0.001 0.000 0.260 292 Y C 2.085 178.006 175.900 0.036 0.000 1.177 292 Y CA 0.257 58.342 58.100 -0.024 0.000 1.209 292 Y CB 1.658 40.081 38.460 -0.061 0.000 1.166 292 Y HN 0.677 nan 8.280 nan 0.000 0.531 293 G N -0.691 108.219 108.800 0.184 0.000 2.813 293 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.209 293 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.209 293 G C 0.621 175.608 174.900 0.145 0.000 1.150 293 G CA 0.055 45.253 45.100 0.164 0.000 0.785 293 G HN 0.407 nan 8.290 nan 0.000 0.535 294 Q N -0.866 119.010 119.800 0.126 0.000 2.494 294 Q HA -0.211 4.128 4.340 -0.001 0.000 0.272 294 Q C 0.194 176.274 176.000 0.134 0.000 1.145 294 Q CA 1.241 57.122 55.803 0.130 0.000 0.943 294 Q CB -1.857 26.977 28.738 0.160 0.000 1.338 294 Q HN 0.886 nan 8.270 nan 0.000 0.492 295 R N -2.301 118.266 120.500 0.113 0.000 2.716 295 R HA 0.840 5.179 4.340 -0.001 0.000 0.271 295 R C -0.499 175.864 176.300 0.105 0.000 1.028 295 R CA -0.406 55.759 56.100 0.109 0.000 0.883 295 R CB 1.280 31.654 30.300 0.124 0.000 1.250 295 R HN 0.091 nan 8.270 nan 0.000 0.465 296 G N -0.224 108.630 108.800 0.091 0.000 2.682 296 G HA2 0.621 4.580 3.960 -0.001 0.000 0.303 296 G HA3 0.621 4.580 3.960 -0.001 0.000 0.303 296 G C -1.539 173.405 174.900 0.074 0.000 1.341 296 G CA -0.541 44.627 45.100 0.113 0.000 0.784 296 G HN 0.721 nan 8.290 nan 0.000 0.497 297 A N -0.742 122.093 122.820 0.025 0.000 2.371 297 A HA 0.563 4.882 4.320 -0.001 0.000 0.257 297 A C 0.618 178.136 177.584 -0.110 0.000 1.089 297 A CA -0.288 51.737 52.037 -0.020 0.000 0.794 297 A CB 0.421 19.381 19.000 -0.066 0.000 1.029 297 A HN 1.062 nan 8.150 nan 0.000 0.488 298 F N 1.408 121.292 119.950 -0.110 0.000 2.365 298 F HA -0.122 4.404 4.527 -0.001 0.000 0.300 298 F C 2.118 177.865 175.800 -0.088 0.000 1.090 298 F CA 2.267 60.218 58.000 -0.082 0.000 1.408 298 F CB -0.412 38.583 39.000 -0.009 0.000 1.060 298 F HN 0.891 nan 8.300 nan 0.000 0.534 299 H N -2.481 116.567 119.070 -0.037 0.000 2.489 299 H HA -0.078 4.477 4.556 -0.001 0.000 0.293 299 H C 1.938 177.158 175.328 -0.179 0.000 1.066 299 H CA 1.478 57.465 56.048 -0.102 0.000 1.305 299 H CB -1.363 28.396 29.762 -0.004 0.000 1.386 299 H HN 0.174 nan 8.280 nan 0.000 0.551 300 V N 1.152 120.793 119.914 -0.455 0.000 2.427 300 V HA -0.200 3.920 4.120 -0.001 0.000 0.248 300 V C 2.335 178.229 176.094 -0.332 0.000 1.051 300 V CA 1.372 63.493 62.300 -0.298 0.000 1.048 300 V CB -0.357 31.281 31.823 -0.308 0.000 0.666 300 V HN 0.454 nan 8.190 nan 0.000 0.456 301 I N 0.029 120.292 120.570 -0.512 0.000 2.286 301 I HA -0.160 4.010 4.170 -0.001 0.000 0.245 301 I C 2.476 178.292 176.117 -0.501 0.000 1.104 301 I CA 1.459 62.412 61.300 -0.579 0.000 1.397 301 I CB -1.183 36.272 38.000 -0.907 0.000 1.072 301 I HN 0.437 nan 8.210 nan 0.000 0.417 302 E N 0.921 120.787 120.200 -0.557 0.000 2.110 302 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 302 E C 2.031 178.544 176.600 -0.144 0.000 0.988 302 E CA 1.261 57.500 56.400 -0.268 0.000 0.804 302 E CB -0.069 29.552 29.700 -0.132 0.000 0.745 302 E HN 0.563 nan 8.360 nan 0.000 0.458 303 E N 0.796 120.919 120.200 -0.128 0.000 2.072 303 E HA -0.212 4.138 4.350 -0.001 0.000 0.191 303 E C 2.288 178.838 176.600 -0.084 0.000 0.985 303 E CA 1.179 57.538 56.400 -0.068 0.000 0.801 303 E CB -0.095 29.588 29.700 -0.029 0.000 0.750 303 E HN 0.356 nan 8.360 nan 0.000 0.452 304 Q N 0.451 120.168 119.800 -0.139 0.000 2.167 304 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 304 Q C 2.076 178.018 176.000 -0.097 0.000 0.970 304 Q CA 0.992 56.709 55.803 -0.144 0.000 0.855 304 Q CB -0.133 28.462 28.738 -0.239 0.000 0.911 304 Q HN 0.208 nan 8.270 nan 0.000 0.438 305 M N 1.230 120.768 119.600 -0.104 0.000 2.065 305 M HA -0.129 4.351 4.480 -0.001 0.000 0.259 305 M C 2.469 178.765 176.300 -0.006 0.000 1.069 305 M CA 1.750 57.021 55.300 -0.048 0.000 1.110 305 M CB -1.213 31.358 32.600 -0.049 0.000 1.328 305 M HN 0.443 nan 8.290 nan 0.000 0.405 306 A N 0.560 123.370 122.820 -0.016 0.000 1.903 306 A HA -0.149 4.170 4.320 -0.001 0.000 0.219 306 A C 2.460 180.047 177.584 0.005 0.000 1.191 306 A CA 2.787 54.822 52.037 -0.003 0.000 0.638 306 A CB -1.125 17.871 19.000 -0.008 0.000 0.823 306 A HN 0.527 nan 8.150 nan 0.000 0.451 307 A N -0.423 122.397 122.820 0.001 0.000 1.877 307 A HA 0.134 4.454 4.320 -0.001 0.000 0.216 307 A C 2.557 180.171 177.584 0.051 0.000 1.186 307 A CA 2.415 54.460 52.037 0.013 0.000 0.620 307 A CB -1.143 17.858 19.000 0.002 0.000 0.822 307 A HN 1.191 nan 8.150 nan 0.000 0.443 308 A N -0.689 122.186 122.820 0.092 0.000 1.902 308 A HA 0.002 4.322 4.320 -0.001 0.000 0.217 308 A C 2.214 179.929 177.584 0.220 0.000 1.181 308 A CA 1.853 54.032 52.037 0.237 0.000 0.623 308 A CB -0.891 18.243 19.000 0.224 0.000 0.818 308 A HN 0.429 nan 8.150 nan 0.000 0.443 309 V N 0.164 120.147 119.914 0.115 0.000 2.453 309 V HA -0.168 3.952 4.120 -0.001 0.000 0.247 309 V C 2.499 178.592 176.094 -0.002 0.000 1.048 309 V CA 1.858 64.199 62.300 0.069 0.000 1.049 309 V CB -0.687 31.165 31.823 0.048 0.000 0.672 309 V HN 0.493 nan 8.190 nan 0.000 0.457 310 E N 0.035 120.227 120.200 -0.014 0.000 2.051 310 E HA -0.185 4.165 4.350 -0.001 0.000 0.192 310 E C 2.176 178.706 176.600 -0.117 0.000 0.991 310 E CA 1.097 57.466 56.400 -0.051 0.000 0.799 310 E CB -0.322 29.359 29.700 -0.031 0.000 0.748 310 E HN 0.339 nan 8.360 nan 0.000 0.449 311 L N -0.432 120.691 121.223 -0.167 0.000 2.093 311 L HA -0.063 4.276 4.340 -0.001 0.000 0.208 311 L C 0.651 177.056 176.870 -0.776 0.000 1.085 311 L CA 1.287 55.869 54.840 -0.429 0.000 0.755 311 L CB -0.258 41.514 42.059 -0.478 0.000 0.904 311 L HN -0.025 nan 8.230 nan 0.000 0.435 312 F N -0.972 118.792 119.950 -0.310 0.000 2.564 312 F HA 0.347 4.873 4.527 -0.001 0.000 0.361 312 F C -1.533 174.003 175.800 -0.441 0.000 1.161 312 F CA -1.894 55.760 58.000 -0.577 0.000 1.198 312 F CB 0.519 38.715 39.000 -1.340 0.000 1.424 312 F HN -0.120 nan 8.300 nan 0.000 0.517 313 P HA -0.211 nan 4.420 nan 0.000 0.217 313 P C 2.070 179.317 177.300 -0.087 0.000 1.148 313 P CA 1.381 64.421 63.100 -0.099 0.000 0.828 313 P CB 0.398 32.042 31.700 -0.093 0.000 0.783 314 I N -1.998 118.487 120.570 -0.142 0.000 2.756 314 I HA -0.182 3.988 4.170 -0.001 0.000 0.262 314 I C 0.977 177.120 176.117 0.044 0.000 1.225 314 I CA 0.943 62.194 61.300 -0.081 0.000 1.472 314 I CB -0.134 37.809 38.000 -0.093 0.000 1.094 314 I HN -0.165 nan 8.210 nan 0.000 0.454 315 F N 1.094 120.971 119.950 -0.122 0.000 2.748 315 F HA 0.086 4.613 4.527 -0.001 0.000 0.299 315 F C 2.476 178.177 175.800 -0.165 0.000 1.154 315 F CA 0.199 58.087 58.000 -0.187 0.000 1.446 315 F CB -1.738 37.168 39.000 -0.156 0.000 1.112 315 F HN 0.087 nan 8.300 nan 0.000 0.584 316 A N 0.862 123.714 122.820 0.053 0.000 1.903 316 A HA -0.222 4.097 4.320 -0.001 0.000 0.219 316 A C 2.139 179.686 177.584 -0.061 0.000 1.191 316 A CA 1.666 53.704 52.037 0.003 0.000 0.638 316 A CB -0.517 18.479 19.000 -0.008 0.000 0.823 316 A HN 0.362 nan 8.150 nan 0.000 0.451 317 R N -0.905 119.522 120.500 -0.123 0.000 2.633 317 R HA 0.438 4.778 4.340 -0.001 0.000 0.348 317 R C 0.240 176.243 176.300 -0.494 0.000 1.100 317 R CA 0.209 56.156 56.100 -0.255 0.000 1.068 317 R CB 0.202 30.434 30.300 -0.114 0.000 1.351 317 R HN 0.456 nan 8.270 nan 0.000 0.575 318 A N 0.987 123.561 122.820 -0.410 0.000 2.466 318 A HA 0.131 4.451 4.320 -0.001 0.000 0.238 318 A C -0.565 176.773 177.584 -0.409 0.000 1.074 318 A CA 0.177 51.984 52.037 -0.383 0.000 0.774 318 A CB 0.077 18.838 19.000 -0.398 0.000 1.015 318 A HN 0.381 nan 8.150 nan 0.000 0.498 319 H N -0.447 118.734 119.070 0.185 0.000 2.524 319 H HA 0.452 5.008 4.556 -0.001 0.000 0.353 319 H C -0.419 174.962 175.328 0.087 0.000 1.136 319 H CA -0.873 55.244 56.048 0.115 0.000 1.193 319 H CB 1.369 31.198 29.762 0.111 0.000 1.558 319 H HN 0.357 nan 8.280 nan 0.000 0.515 320 V N 3.568 123.594 119.914 0.186 0.000 2.485 320 V HA -0.088 4.032 4.120 -0.001 0.000 0.287 320 V C 0.756 176.940 176.094 0.150 0.000 1.022 320 V CA 0.303 62.686 62.300 0.138 0.000 1.067 320 V CB 0.555 32.463 31.823 0.142 0.000 0.967 320 V HN 0.646 nan 8.190 nan 0.000 0.479 321 L N 5.208 126.511 121.223 0.133 0.000 2.388 321 L HA 0.435 4.775 4.340 -0.001 0.000 0.209 321 L C 0.915 177.857 176.870 0.120 0.000 1.061 321 L CA 1.121 56.027 54.840 0.110 0.000 0.834 321 L CB 0.060 42.174 42.059 0.092 0.000 1.029 321 L HN 0.683 nan 8.230 nan 0.000 0.473 322 R N -0.822 119.779 120.500 0.168 0.000 2.561 322 R HA 0.463 4.802 4.340 -0.001 0.000 0.266 322 R C -1.275 175.198 176.300 0.288 0.000 1.091 322 R CA 0.177 56.411 56.100 0.222 0.000 0.927 322 R CB 1.243 31.695 30.300 0.254 0.000 1.240 322 R HN 0.213 nan 8.270 nan 0.000 0.449 323 T N -0.263 114.448 114.554 0.261 0.000 2.940 323 T HA 0.863 5.212 4.350 -0.001 0.000 0.288 323 T C -0.732 174.171 174.700 0.338 0.000 1.045 323 T CA -0.614 61.584 62.100 0.164 0.000 1.018 323 T CB 1.374 70.297 68.868 0.092 0.000 1.151 323 T HN 0.717 nan 8.240 nan 0.000 0.529 324 W N -0.875 120.458 121.300 0.055 0.000 2.826 324 W HA 0.779 5.439 4.660 -0.001 0.000 0.410 324 W C -0.877 175.669 176.519 0.046 0.000 1.128 324 W CA -0.970 56.410 57.345 0.059 0.000 1.176 324 W CB 0.558 30.058 29.460 0.066 0.000 1.475 324 W HN 1.018 nan 8.180 nan 0.000 0.588 325 G N -0.521 108.439 108.800 0.266 0.000 2.708 325 G HA2 0.685 4.644 3.960 -0.001 0.000 0.289 325 G HA3 0.685 4.644 3.960 -0.001 0.000 0.289 325 G C -1.249 173.801 174.900 0.250 0.000 1.416 325 G CA -0.191 44.981 45.100 0.120 0.000 0.829 325 G HN 1.284 nan 8.290 nan 0.000 0.480 326 G N -1.555 107.330 108.800 0.142 0.000 3.222 326 G HA2 0.638 4.597 3.960 -0.001 0.000 0.263 326 G HA3 0.638 4.597 3.960 -0.001 0.000 0.263 326 G C -1.377 173.550 174.900 0.045 0.000 1.312 326 G CA -0.805 44.368 45.100 0.123 0.000 0.934 326 G HN 0.703 nan 8.290 nan 0.000 0.577 327 I N 1.251 121.827 120.570 0.010 0.000 2.476 327 I HA 0.350 4.519 4.170 -0.001 0.000 0.281 327 I C -0.385 175.686 176.117 -0.076 0.000 1.040 327 I CA -0.964 60.284 61.300 -0.086 0.000 1.094 327 I CB 1.884 39.796 38.000 -0.147 0.000 1.219 327 I HN 0.336 nan 8.210 nan 0.000 0.450 328 V N 2.547 122.424 119.914 -0.062 0.000 2.398 328 V HA 0.559 4.678 4.120 -0.001 0.000 0.286 328 V C -0.524 175.554 176.094 -0.026 0.000 1.026 328 V CA -0.497 61.798 62.300 -0.007 0.000 0.868 328 V CB 1.642 33.496 31.823 0.051 0.000 0.982 328 V HN 0.704 nan 8.190 nan 0.000 0.443 329 D N 3.420 123.814 120.400 -0.010 0.000 2.359 329 D HA 0.393 5.032 4.640 -0.001 0.000 0.230 329 D C 0.270 176.590 176.300 0.033 0.000 1.118 329 D CA -0.067 53.920 54.000 -0.022 0.000 0.844 329 D CB 1.505 42.297 40.800 -0.013 0.000 1.059 329 D HN 0.800 nan 8.370 nan 0.000 0.493 330 T N -0.603 113.978 114.554 0.046 0.000 2.940 330 T HA 0.687 5.036 4.350 -0.001 0.000 0.288 330 T C 0.422 175.134 174.700 0.021 0.000 1.033 330 T CA -0.761 61.378 62.100 0.065 0.000 1.033 330 T CB 1.710 70.656 68.868 0.130 0.000 1.079 330 T HN 0.480 nan 8.240 nan 0.000 0.496 331 T N -0.467 114.094 114.554 0.011 0.000 2.950 331 T HA 0.418 4.768 4.350 -0.001 0.000 0.288 331 T C 1.585 176.302 174.700 0.029 0.000 1.035 331 T CA -1.179 60.909 62.100 -0.020 0.000 1.028 331 T CB 1.167 70.062 68.868 0.045 0.000 1.109 331 T HN 0.476 nan 8.240 nan 0.000 0.514 332 M N 1.398 121.009 119.600 0.018 0.000 2.202 332 M HA -0.048 4.431 4.480 -0.001 0.000 0.262 332 M C 1.223 177.632 176.300 0.181 0.000 1.063 332 M CA 1.672 57.041 55.300 0.115 0.000 1.097 332 M CB -1.133 31.526 32.600 0.098 0.000 1.382 332 M HN 0.852 nan 8.290 nan 0.000 0.413 333 D N -0.795 119.703 120.400 0.163 0.000 2.369 333 D HA 0.308 4.947 4.640 -0.001 0.000 0.211 333 D C 0.806 176.965 176.300 -0.235 0.000 1.077 333 D CA 0.669 54.662 54.000 -0.011 0.000 0.842 333 D CB -0.124 40.643 40.800 -0.055 0.000 0.947 333 D HN 0.260 nan 8.370 nan 0.000 0.509 334 A N -0.962 121.753 122.820 -0.176 0.000 2.887 334 A HA -0.153 4.166 4.320 -0.001 0.000 0.257 334 A C 0.398 177.907 177.584 -0.125 0.000 1.372 334 A CA 0.795 52.712 52.037 -0.200 0.000 0.879 334 A CB -2.294 16.434 19.000 -0.453 0.000 1.082 334 A HN 0.278 nan 8.150 nan 0.000 0.703 335 S N 1.099 116.742 115.700 -0.095 0.000 2.532 335 S HA 0.747 5.216 4.470 -0.001 0.000 0.301 335 S C -2.131 172.340 174.600 -0.216 0.000 1.083 335 S CA -0.917 57.203 58.200 -0.133 0.000 1.025 335 S CB 2.084 65.290 63.200 0.009 0.000 1.056 335 S HN 0.453 nan 8.310 nan 0.000 0.494 336 P HA 0.293 nan 4.420 nan 0.000 0.273 336 P C -0.989 176.098 177.300 -0.354 0.000 1.250 336 P CA -0.302 62.319 63.100 -0.798 0.000 0.793 336 P CB 0.545 30.976 31.700 -2.114 0.000 1.011 337 I N 1.274 121.720 120.570 -0.206 0.000 2.382 337 I HA 0.310 4.479 4.170 -0.001 0.000 0.285 337 I C -0.176 175.953 176.117 0.020 0.000 1.007 337 I CA -0.561 60.746 61.300 0.012 0.000 1.142 337 I CB 0.698 38.765 38.000 0.113 0.000 1.289 337 I HN 0.103 nan 8.210 nan 0.000 0.453 338 I N 5.584 126.180 120.570 0.044 0.000 2.464 338 I HA 0.417 4.587 4.170 -0.001 0.000 0.277 338 I C -0.036 176.153 176.117 0.120 0.000 1.040 338 I CA 0.067 61.429 61.300 0.104 0.000 1.153 338 I CB 1.329 39.382 38.000 0.088 0.000 1.274 338 I HN 0.404 nan 8.210 nan 0.000 0.469 339 S N 4.466 120.247 115.700 0.135 0.000 2.596 339 S HA 0.588 5.058 4.470 -0.001 0.000 0.270 339 S C -0.851 173.833 174.600 0.139 0.000 1.155 339 S CA -0.839 57.434 58.200 0.121 0.000 0.827 339 S CB 1.572 64.832 63.200 0.099 0.000 1.130 339 S HN 0.454 nan 8.310 nan 0.000 0.467 340 K N 1.205 121.671 120.400 0.110 0.000 2.126 340 K HA 0.483 4.803 4.320 -0.001 0.000 0.257 340 K C 0.255 176.780 176.600 -0.124 0.000 1.007 340 K CA -0.312 55.995 56.287 0.032 0.000 0.928 340 K CB 0.928 33.457 32.500 0.048 0.000 1.013 340 K HN 0.751 nan 8.250 nan 0.000 0.473 341 T N -2.174 112.193 114.554 -0.312 0.000 2.905 341 T HA 0.351 4.701 4.350 -0.001 0.000 0.283 341 T C -2.095 172.395 174.700 -0.350 0.000 1.031 341 T CA -1.764 60.050 62.100 -0.477 0.000 1.002 341 T CB 1.330 69.549 68.868 -1.082 0.000 1.200 341 T HN 0.227 nan 8.240 nan 0.000 0.560 342 P HA 0.293 nan 4.420 nan 0.000 0.242 342 P C -0.343 176.832 177.300 -0.209 0.000 1.197 342 P CA 0.333 63.325 63.100 -0.180 0.000 0.765 342 P CB -0.208 31.447 31.700 -0.074 0.000 0.936 343 I N -0.044 120.324 120.570 -0.336 0.000 2.315 343 I HA 0.163 4.332 4.170 -0.001 0.000 0.291 343 I C 0.581 176.512 176.117 -0.309 0.000 1.006 343 I CA -0.860 60.270 61.300 -0.283 0.000 1.265 343 I CB 0.921 38.747 38.000 -0.290 0.000 1.387 343 I HN -0.228 nan 8.210 nan 0.000 0.475 344 Q N 5.982 125.654 119.800 -0.213 0.000 2.300 344 Q HA 0.032 4.371 4.340 -0.001 0.000 0.280 344 Q C 0.358 176.214 176.000 -0.240 0.000 1.033 344 Q CA 0.776 56.459 55.803 -0.201 0.000 0.903 344 Q CB 0.169 28.841 28.738 -0.110 0.000 1.195 344 Q HN 0.547 nan 8.270 nan 0.000 0.386 345 N N 0.965 119.469 118.700 -0.326 0.000 2.828 345 N HA -0.226 4.514 4.740 -0.001 0.000 0.248 345 N C -1.262 173.973 175.510 -0.457 0.000 1.044 345 N CA 1.063 53.936 53.050 -0.295 0.000 0.851 345 N CB -1.419 37.039 38.487 -0.048 0.000 1.136 345 N HN 0.497 nan 8.380 nan 0.000 0.572 346 L N 1.040 121.859 121.223 -0.672 0.000 2.305 346 L HA 0.509 4.848 4.340 -0.001 0.000 0.284 346 L C -0.882 175.548 176.870 -0.733 0.000 1.013 346 L CA -0.832 53.697 54.840 -0.518 0.000 0.819 346 L CB 0.599 42.422 42.059 -0.394 0.000 1.227 346 L HN 0.067 nan 8.230 nan 0.000 0.417 347 Y N 3.536 123.788 120.300 -0.079 0.000 2.509 347 Y HA 0.732 5.282 4.550 -0.001 0.000 0.341 347 Y C -0.380 175.520 175.900 -0.000 0.000 1.038 347 Y CA -0.968 57.099 58.100 -0.055 0.000 1.089 347 Y CB 2.105 40.557 38.460 -0.012 0.000 1.241 347 Y HN 0.352 nan 8.280 nan 0.000 0.468 348 V N 2.581 122.602 119.914 0.178 0.000 2.577 348 V HA 0.497 4.617 4.120 -0.001 0.000 0.303 348 V C -1.578 174.638 176.094 0.203 0.000 1.042 348 V CA -0.542 61.878 62.300 0.199 0.000 0.872 348 V CB 1.666 33.645 31.823 0.260 0.000 0.998 348 V HN 0.874 nan 8.190 nan 0.000 0.423 349 N N 5.316 124.146 118.700 0.218 0.000 2.443 349 N HA 0.816 5.555 4.740 -0.001 0.000 0.269 349 N C -0.733 174.948 175.510 0.285 0.000 0.985 349 N CA 0.085 53.298 53.050 0.272 0.000 0.921 349 N CB 1.429 40.092 38.487 0.293 0.000 1.195 349 N HN 1.071 nan 8.380 nan 0.000 0.492 350 C N 0.304 119.767 119.300 0.273 0.000 3.260 350 C HA 0.842 5.301 4.460 -0.001 0.000 0.366 350 C C 1.228 176.282 174.990 0.105 0.000 1.537 350 C CA -0.136 59.018 59.018 0.226 0.000 1.160 350 C CB 0.635 28.462 27.740 0.144 0.000 1.760 350 C HN 1.018 nan 8.230 nan 0.000 0.432 351 G N -0.366 108.478 108.800 0.074 0.000 2.175 351 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.265 351 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.265 351 G C 0.287 175.158 174.900 -0.048 0.000 0.979 351 G CA 1.119 46.215 45.100 -0.006 0.000 0.663 351 G HN 1.207 nan 8.290 nan 0.000 0.533 352 W N 0.559 121.867 121.300 0.014 0.000 2.465 352 W HA 0.317 4.977 4.660 -0.001 0.000 0.268 352 W C 2.302 178.847 176.519 0.043 0.000 1.242 352 W CA 1.601 58.963 57.345 0.029 0.000 1.248 352 W CB -0.246 29.253 29.460 0.066 0.000 1.118 352 W HN 1.009 nan 8.180 nan 0.000 0.587 353 G N 0.901 109.830 108.800 0.215 0.000 2.665 353 G HA2 -0.512 3.447 3.960 -0.001 0.000 0.326 353 G HA3 -0.512 3.447 3.960 -0.001 0.000 0.326 353 G C 1.074 176.072 174.900 0.163 0.000 1.231 353 G CA 2.409 47.598 45.100 0.149 0.000 0.992 353 G HN 0.360 nan 8.290 nan 0.000 0.549 354 T N -1.633 113.015 114.554 0.156 0.000 3.107 354 T HA 0.483 4.832 4.350 -0.001 0.000 0.249 354 T C 1.643 176.451 174.700 0.179 0.000 1.096 354 T CA 1.246 63.433 62.100 0.145 0.000 1.012 354 T CB 0.534 69.472 68.868 0.116 0.000 0.977 354 T HN 1.752 nan 8.240 nan 0.000 0.527 355 G N -0.118 108.838 108.800 0.261 0.000 3.969 355 G HA2 0.477 4.437 3.960 -0.001 0.000 0.291 355 G HA3 0.477 4.437 3.960 -0.001 0.000 0.291 355 G C 1.065 176.241 174.900 0.461 0.000 1.016 355 G CA 0.031 45.328 45.100 0.327 0.000 0.819 355 G HN 0.457 nan 8.290 nan 0.000 0.493 356 G N 0.513 109.549 108.800 0.393 0.000 2.511 356 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.217 356 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.217 356 G C 1.322 176.330 174.900 0.180 0.000 1.133 356 G CA 0.594 45.828 45.100 0.223 0.000 0.792 356 G HN 0.330 nan 8.290 nan 0.000 0.539 357 F N 2.833 122.857 119.950 0.124 0.000 2.075 357 F HA -0.113 4.413 4.527 -0.001 0.000 0.297 357 F C 2.806 178.768 175.800 0.270 0.000 1.113 357 F CA 2.058 60.155 58.000 0.162 0.000 1.218 357 F CB -0.133 38.960 39.000 0.154 0.000 0.984 357 F HN 0.242 nan 8.300 nan 0.000 0.472 358 K N -0.338 120.194 120.400 0.220 0.000 2.280 358 K HA -0.049 4.271 4.320 -0.001 0.000 0.202 358 K C 1.968 178.749 176.600 0.301 0.000 1.047 358 K CA 1.468 57.890 56.287 0.226 0.000 0.942 358 K CB -1.146 31.503 32.500 0.248 0.000 0.739 358 K HN 0.376 nan 8.250 nan 0.000 0.457 359 G N 0.803 109.636 108.800 0.055 0.000 2.920 359 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.208 359 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.208 359 G C 1.016 175.446 174.900 -0.785 0.000 1.159 359 G CA 0.267 45.112 45.100 -0.424 0.000 0.784 359 G HN 0.275 nan 8.290 nan 0.000 0.535 360 T N 2.287 116.512 114.554 -0.548 0.000 2.635 360 T HA -0.130 4.219 4.350 -0.001 0.000 0.267 360 T C 0.173 174.413 174.700 -0.767 0.000 1.040 360 T CA 1.777 63.457 62.100 -0.700 0.000 1.156 360 T CB -0.769 67.823 68.868 -0.461 0.000 0.863 360 T HN 0.289 nan 8.240 nan 0.000 0.430 361 P HA 0.034 nan 4.420 nan 0.000 0.215 361 P C 1.764 178.735 177.300 -0.549 0.000 1.157 361 P CA 1.095 63.881 63.100 -0.524 0.000 0.859 361 P CB -0.500 30.805 31.700 -0.659 0.000 0.786 362 G N -0.030 108.448 108.800 -0.536 0.000 2.422 362 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.218 362 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.218 362 G C 1.606 176.267 174.900 -0.399 0.000 1.146 362 G CA 0.977 45.800 45.100 -0.462 0.000 0.769 362 G HN 0.331 nan 8.290 nan 0.000 0.547 363 A N 0.870 123.347 122.820 -0.571 0.000 1.854 363 A HA 0.251 4.570 4.320 -0.001 0.000 0.214 363 A C 2.735 180.114 177.584 -0.343 0.000 1.192 363 A CA 1.938 53.666 52.037 -0.515 0.000 0.611 363 A CB -1.134 17.054 19.000 -1.353 0.000 0.832 363 A HN 0.488 nan 8.150 nan 0.000 0.442 364 G N -1.651 106.904 108.800 -0.408 0.000 2.440 364 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.218 364 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.218 364 G C 1.585 176.420 174.900 -0.108 0.000 1.154 364 G CA 1.312 46.299 45.100 -0.189 0.000 0.767 364 G HN 0.589 nan 8.290 nan 0.000 0.552 365 Y N 2.102 122.066 120.300 -0.560 0.000 2.114 365 Y HA -0.218 4.332 4.550 -0.001 0.000 0.284 365 Y C 3.322 179.062 175.900 -0.266 0.000 1.143 365 Y CA 2.790 60.499 58.100 -0.652 0.000 1.135 365 Y CB -0.310 37.583 38.460 -0.946 0.000 0.980 365 Y HN 0.303 nan 8.280 nan 0.000 0.499 366 T N -1.242 113.303 114.554 -0.014 0.000 2.857 366 T HA -0.198 4.151 4.350 -0.001 0.000 0.266 366 T C 1.775 176.488 174.700 0.023 0.000 1.048 366 T CA 1.240 63.325 62.100 -0.026 0.000 1.139 366 T CB -0.867 67.946 68.868 -0.090 0.000 0.874 366 T HN 0.318 nan 8.240 nan 0.000 0.455 367 L N 1.956 123.175 121.223 -0.006 0.000 2.046 367 L HA 0.236 4.575 4.340 -0.001 0.000 0.208 367 L C 2.894 179.738 176.870 -0.044 0.000 1.077 367 L CA 1.724 56.561 54.840 -0.005 0.000 0.747 367 L CB -1.330 40.736 42.059 0.011 0.000 0.896 367 L HN 0.363 nan 8.230 nan 0.000 0.432 368 A N -1.262 121.555 122.820 -0.004 0.000 1.883 368 A HA -0.327 3.992 4.320 -0.001 0.000 0.217 368 A C 2.431 179.966 177.584 -0.082 0.000 1.186 368 A CA 1.955 54.000 52.037 0.014 0.000 0.624 368 A CB -1.197 17.893 19.000 0.150 0.000 0.822 368 A HN 0.723 nan 8.150 nan 0.000 0.444 369 H N 0.000 119.020 119.070 -0.084 0.000 2.387 369 H HA -0.102 4.454 4.556 -0.001 0.000 0.299 369 H C 1.907 177.129 175.328 -0.176 0.000 1.090 369 H CA 2.065 58.030 56.048 -0.139 0.000 1.332 369 H CB -0.349 29.453 29.762 0.068 0.000 1.386 369 H HN 0.425 nan 8.280 nan 0.000 0.516 370 T N 1.040 115.609 114.554 0.025 0.000 2.867 370 T HA -0.045 4.305 4.350 -0.001 0.000 0.268 370 T C 2.343 176.765 174.700 -0.463 0.000 1.057 370 T CA 1.188 63.224 62.100 -0.107 0.000 1.136 370 T CB 0.001 68.837 68.868 -0.054 0.000 0.874 370 T HN 0.292 nan 8.240 nan 0.000 0.466 371 I N 0.939 121.190 120.570 -0.532 0.000 2.277 371 I HA -0.032 4.137 4.170 -0.001 0.000 0.243 371 I C 2.883 178.749 176.117 -0.419 0.000 1.094 371 I CA 0.769 61.628 61.300 -0.734 0.000 1.393 371 I CB -0.384 37.353 38.000 -0.438 0.000 1.078 371 I HN 0.167 nan 8.210 nan 0.000 0.417 372 A N 0.218 122.808 122.820 -0.383 0.000 1.877 372 A HA -0.227 4.093 4.320 -0.001 0.000 0.216 372 A C 2.127 179.512 177.584 -0.333 0.000 1.186 372 A CA 1.566 53.366 52.037 -0.396 0.000 0.620 372 A CB -0.971 17.585 19.000 -0.740 0.000 0.822 372 A HN 0.472 nan 8.150 nan 0.000 0.443 373 H N -2.160 116.658 119.070 -0.420 0.000 2.544 373 H HA 0.009 4.564 4.556 -0.001 0.000 0.269 373 H C 0.255 175.498 175.328 -0.141 0.000 0.970 373 H CA 0.609 56.484 56.048 -0.287 0.000 1.219 373 H CB 0.175 29.721 29.762 -0.361 0.000 1.421 373 H HN 0.535 nan 8.280 nan 0.000 0.555 374 D N 1.163 121.562 120.400 -0.000 0.000 2.772 374 D HA -0.163 4.477 4.640 -0.001 0.000 0.233 374 D C -0.733 175.642 176.300 0.126 0.000 1.143 374 D CA 0.734 54.808 54.000 0.123 0.000 0.700 374 D CB -0.658 40.223 40.800 0.135 0.000 1.076 374 D HN 0.413 nan 8.370 nan 0.000 0.430 375 E N -0.492 119.758 120.200 0.084 0.000 2.354 375 E HA 0.268 4.617 4.350 -0.001 0.000 0.283 375 E C -2.638 174.010 176.600 0.079 0.000 0.938 375 E CA -1.510 54.938 56.400 0.080 0.000 0.777 375 E CB 2.070 31.810 29.700 0.067 0.000 1.222 375 E HN -0.017 nan 8.360 nan 0.000 0.423 376 P HA -0.028 nan 4.420 nan 0.000 0.268 376 P C 0.192 177.533 177.300 0.069 0.000 1.204 376 P CA 0.083 63.236 63.100 0.087 0.000 0.768 376 P CB 0.461 32.194 31.700 0.055 0.000 0.842 377 H N 2.619 121.631 119.070 -0.097 0.000 2.964 377 H HA -0.092 4.464 4.556 -0.001 0.000 0.368 377 H C 1.458 176.667 175.328 -0.198 0.000 1.212 377 H CA 0.745 56.516 56.048 -0.462 0.000 1.421 377 H CB 0.864 30.268 29.762 -0.596 0.000 1.385 377 H HN 0.319 nan 8.280 nan 0.000 0.614 378 K N 2.532 122.794 120.400 -0.230 0.000 2.074 378 K HA -0.126 4.193 4.320 -0.001 0.000 0.209 378 K C 2.226 178.887 176.600 0.102 0.000 1.048 378 K CA 1.700 57.960 56.287 -0.044 0.000 0.926 378 K CB -0.333 32.108 32.500 -0.098 0.000 0.713 378 K HN 0.626 nan 8.250 nan 0.000 0.444 379 L N 1.024 122.420 121.223 0.288 0.000 2.156 379 L HA -0.087 4.253 4.340 -0.001 0.000 0.208 379 L C 1.814 178.798 176.870 0.189 0.000 1.095 379 L CA 1.149 56.076 54.840 0.145 0.000 0.770 379 L CB -0.581 41.476 42.059 -0.003 0.000 0.914 379 L HN 0.407 nan 8.230 nan 0.000 0.439 380 N N 0.308 119.106 118.700 0.164 0.000 2.280 380 N HA 0.014 4.753 4.740 -0.001 0.000 0.192 380 N C 1.519 177.116 175.510 0.145 0.000 1.109 380 N CA 0.782 53.983 53.050 0.251 0.000 0.855 380 N CB 0.255 38.826 38.487 0.139 0.000 0.974 380 N HN 0.160 nan 8.380 nan 0.000 0.482 381 A N 1.990 124.824 122.820 0.024 0.000 1.969 381 A HA 0.025 4.345 4.320 -0.001 0.000 0.218 381 A C -0.219 177.250 177.584 -0.192 0.000 1.169 381 A CA 0.860 52.863 52.037 -0.057 0.000 0.635 381 A CB -1.239 17.723 19.000 -0.062 0.000 0.810 381 A HN 0.299 nan 8.150 nan 0.000 0.445 382 P HA -0.024 nan 4.420 nan 0.000 0.230 382 P C 0.166 176.971 177.300 -0.825 0.000 1.158 382 P CA 0.645 63.343 63.100 -0.670 0.000 0.769 382 P CB -0.145 31.047 31.700 -0.847 0.000 0.807 383 F N -0.570 119.262 119.950 -0.198 0.000 2.668 383 F HA 0.393 4.920 4.527 -0.001 0.000 0.297 383 F C 1.298 177.021 175.800 -0.127 0.000 1.124 383 F CA -1.013 56.864 58.000 -0.205 0.000 1.353 383 F CB -0.898 37.951 39.000 -0.251 0.000 0.992 383 F HN -0.190 nan 8.300 nan 0.000 0.524 384 A N 0.592 123.394 122.820 -0.031 0.000 2.483 384 A HA 0.153 4.472 4.320 -0.001 0.000 0.238 384 A C 1.652 179.259 177.584 0.039 0.000 1.070 384 A CA -0.330 51.712 52.037 0.007 0.000 0.770 384 A CB 0.298 19.279 19.000 -0.031 0.000 1.008 384 A HN 0.517 nan 8.150 nan 0.000 0.497 385 L N 0.511 121.800 121.223 0.109 0.000 2.103 385 L HA -0.257 4.083 4.340 -0.001 0.000 0.215 385 L C 2.033 179.022 176.870 0.199 0.000 1.080 385 L CA 2.131 57.087 54.840 0.193 0.000 0.764 385 L CB -0.252 41.896 42.059 0.149 0.000 0.890 385 L HN 0.861 nan 8.230 nan 0.000 0.435 386 E N -0.842 119.406 120.200 0.080 0.000 2.482 386 E HA -0.133 4.217 4.350 -0.001 0.000 0.196 386 E C 1.889 178.486 176.600 -0.005 0.000 1.047 386 E CA 0.134 56.568 56.400 0.057 0.000 0.869 386 E CB -0.098 29.616 29.700 0.023 0.000 0.836 386 E HN 0.439 nan 8.360 nan 0.000 0.520 387 R N 0.370 120.797 120.500 -0.121 0.000 2.159 387 R HA -0.159 4.180 4.340 -0.001 0.000 0.237 387 R C 1.081 177.168 176.300 -0.355 0.000 1.131 387 R CA 1.317 57.239 56.100 -0.297 0.000 0.982 387 R CB -0.654 29.351 30.300 -0.491 0.000 0.868 387 R HN 0.192 nan 8.270 nan 0.000 0.453 388 F N 1.495 121.446 119.950 0.001 0.000 2.456 388 F HA 0.060 4.587 4.527 -0.001 0.000 0.298 388 F C 2.614 178.424 175.800 0.017 0.000 1.104 388 F CA 1.178 59.184 58.000 0.010 0.000 1.435 388 F CB -0.167 38.838 39.000 0.008 0.000 1.078 388 F HN 0.187 nan 8.300 nan 0.000 0.546 389 E N 0.306 120.590 120.200 0.140 0.000 2.075 389 E HA -0.144 4.205 4.350 -0.001 0.000 0.190 389 E C 2.261 178.891 176.600 0.050 0.000 0.969 389 E CA 1.470 57.924 56.400 0.090 0.000 0.815 389 E CB -0.106 29.641 29.700 0.078 0.000 0.776 389 E HN 0.357 nan 8.360 nan 0.000 0.457 390 T N -2.556 112.014 114.554 0.027 0.000 2.881 390 T HA 0.011 4.361 4.350 -0.001 0.000 0.270 390 T C 1.580 176.292 174.700 0.020 0.000 1.068 390 T CA 1.385 63.497 62.100 0.020 0.000 1.131 390 T CB -0.185 68.694 68.868 0.018 0.000 0.871 390 T HN 0.417 nan 8.240 nan 0.000 0.479 391 G N 0.508 109.315 108.800 0.012 0.000 2.159 391 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.227 391 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.227 391 G C 0.063 174.973 174.900 0.018 0.000 0.986 391 G CA 0.198 45.305 45.100 0.013 0.000 0.651 391 G HN 0.778 nan 8.290 nan 0.000 0.523 392 H N 0.967 119.969 119.070 -0.113 0.000 2.799 392 H HA 0.540 5.096 4.556 -0.001 0.000 0.225 392 H C 0.611 175.802 175.328 -0.229 0.000 1.904 392 H CA -0.677 55.304 56.048 -0.111 0.000 1.344 392 H CB -0.606 29.096 29.762 -0.100 0.000 1.744 392 H HN 0.199 nan 8.280 nan 0.000 0.542 393 L N 3.115 124.310 121.223 -0.047 0.000 2.439 393 L HA 0.043 4.383 4.340 -0.001 0.000 0.269 393 L C 0.589 177.246 176.870 -0.355 0.000 1.179 393 L CA 0.047 54.726 54.840 -0.270 0.000 0.828 393 L CB 0.504 42.462 42.059 -0.168 0.000 1.106 393 L HN 0.362 nan 8.230 nan 0.000 0.467 394 I N 2.257 122.472 120.570 -0.592 0.000 2.361 394 I HA 0.145 4.314 4.170 -0.001 0.000 0.282 394 I C -0.119 175.314 176.117 -1.140 0.000 1.075 394 I CA -0.404 60.269 61.300 -1.044 0.000 1.205 394 I CB 0.367 38.027 38.000 -0.567 0.000 1.406 394 I HN 0.445 nan 8.210 nan 0.000 0.481 395 D N 5.553 124.998 120.400 -1.592 0.000 2.422 395 D HA 0.142 4.781 4.640 -0.001 0.000 0.227 395 D C 0.578 176.596 176.300 -0.470 0.000 1.190 395 D CA 0.139 53.755 54.000 -0.640 0.000 0.905 395 D CB 0.991 41.711 40.800 -0.134 0.000 1.034 395 D HN 0.292 nan 8.370 nan 0.000 0.507 396 E N 1.890 121.885 120.200 -0.340 0.000 2.609 396 E HA 0.028 4.378 4.350 -0.001 0.000 0.208 396 E C 0.661 177.251 176.600 -0.017 0.000 1.013 396 E CA -0.211 56.136 56.400 -0.090 0.000 1.093 396 E CB 0.227 29.943 29.700 0.028 0.000 1.129 396 E HN 0.583 nan 8.360 nan 0.000 0.450 397 H N -0.180 118.931 119.070 0.069 0.000 2.353 397 H HA -0.088 4.468 4.556 -0.001 0.000 0.300 397 H C 2.168 177.520 175.328 0.039 0.000 1.090 397 H CA 1.753 57.832 56.048 0.052 0.000 1.327 397 H CB 0.179 29.964 29.762 0.038 0.000 1.383 397 H HN 0.315 nan 8.280 nan 0.000 0.508 398 G N 0.257 109.158 108.800 0.169 0.000 2.514 398 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.217 398 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.217 398 G C 1.886 176.797 174.900 0.018 0.000 1.198 398 G CA 1.125 46.281 45.100 0.092 0.000 0.780 398 G HN 0.520 nan 8.290 nan 0.000 0.565 399 A N 0.883 123.690 122.820 -0.022 0.000 1.968 399 A HA 0.402 4.721 4.320 -0.001 0.000 0.217 399 A C 2.804 180.143 177.584 -0.408 0.000 1.169 399 A CA 1.909 53.794 52.037 -0.254 0.000 0.638 399 A CB -0.723 18.077 19.000 -0.332 0.000 0.812 399 A HN 0.914 nan 8.150 nan 0.000 0.446 400 A N -0.824 121.913 122.820 -0.139 0.000 1.997 400 A HA 0.152 4.472 4.320 -0.001 0.000 0.221 400 A C 1.942 179.490 177.584 -0.059 0.000 1.172 400 A CA 2.160 54.198 52.037 0.002 0.000 0.645 400 A CB -1.022 18.036 19.000 0.097 0.000 0.813 400 A HN 2.161 nan 8.150 nan 0.000 0.454 401 A N -3.248 119.544 122.820 -0.046 0.000 2.847 401 A HA -0.052 4.268 4.320 -0.001 0.000 0.263 401 A C 0.477 178.143 177.584 0.137 0.000 1.391 401 A CA 1.106 53.145 52.037 0.003 0.000 0.866 401 A CB -2.350 16.612 19.000 -0.063 0.000 1.057 401 A HN 1.195 nan 8.150 nan 0.000 0.673 402 V N 0.000 120.004 119.914 0.150 0.000 2.409 402 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 402 V CA 0.000 62.501 62.300 0.335 0.000 1.235 402 V CB 0.000 31.947 31.823 0.207 0.000 1.184 402 V HN 0.000 nan 8.190 nan 0.000 0.556