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 2b08_1_C DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGGNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.605 177.584 0.035 0.000 1.274 4 A CA 0.000 52.075 52.037 0.064 0.000 0.836 4 A CB 0.000 19.060 19.000 0.100 0.000 0.831 5 T N -0.247 114.312 114.554 0.008 0.000 2.788 5 T HA 0.583 4.933 4.350 0.001 0.000 0.287 5 T C 1.538 176.217 174.700 -0.035 0.000 1.007 5 T CA 0.351 62.447 62.100 -0.008 0.000 1.005 5 T CB 1.204 70.066 68.868 -0.010 0.000 1.012 5 T HN 2.029 nan 8.240 nan 0.000 0.530 6 A N 1.033 123.831 122.820 -0.038 0.000 1.908 6 A HA 0.130 4.451 4.320 0.001 0.000 0.218 6 A C 2.645 180.187 177.584 -0.070 0.000 1.181 6 A CA 1.934 53.934 52.037 -0.060 0.000 0.627 6 A CB -1.568 17.407 19.000 -0.042 0.000 0.818 6 A HN 1.240 nan 8.150 nan 0.000 0.445 7 A N -0.457 122.334 122.820 -0.049 0.000 1.898 7 A HA -0.147 4.173 4.320 0.001 0.000 0.216 7 A C 1.923 179.474 177.584 -0.054 0.000 1.181 7 A CA 1.674 53.683 52.037 -0.046 0.000 0.620 7 A CB -0.497 18.484 19.000 -0.031 0.000 0.819 7 A HN 0.620 nan 8.150 nan 0.000 0.442 8 E N -0.310 119.859 120.200 -0.050 0.000 2.077 8 E HA -0.157 4.194 4.350 0.001 0.000 0.193 8 E C 1.841 178.389 176.600 -0.087 0.000 0.989 8 E CA 1.353 57.723 56.400 -0.049 0.000 0.800 8 E CB -0.270 29.416 29.700 -0.024 0.000 0.746 8 E HN 0.715 nan 8.360 nan 0.000 0.452 9 I N 0.820 121.302 120.570 -0.146 0.000 2.252 9 I HA -0.244 3.926 4.170 0.001 0.000 0.245 9 I C 2.454 178.445 176.117 -0.210 0.000 1.102 9 I CA 0.918 62.050 61.300 -0.279 0.000 1.385 9 I CB -0.291 37.434 38.000 -0.457 0.000 1.064 9 I HN 0.080 nan 8.210 nan 0.000 0.414 10 A N 0.671 123.402 122.820 -0.148 0.000 2.076 10 A HA -0.101 4.219 4.320 0.001 0.000 0.220 10 A C 2.398 179.932 177.584 -0.084 0.000 1.160 10 A CA 1.760 53.732 52.037 -0.108 0.000 0.653 10 A CB -0.630 18.321 19.000 -0.081 0.000 0.801 10 A HN 0.456 nan 8.150 nan 0.000 0.455 11 A N -0.823 121.952 122.820 -0.076 0.000 2.123 11 A HA 0.402 4.723 4.320 0.001 0.000 0.214 11 A C 0.943 178.495 177.584 -0.053 0.000 1.152 11 A CA -0.139 51.864 52.037 -0.055 0.000 0.728 11 A CB -0.281 18.693 19.000 -0.043 0.000 0.814 11 A HN 0.432 nan 8.150 nan 0.000 0.464 12 L N 0.916 122.098 121.223 -0.069 0.000 2.439 12 L HA 0.207 4.548 4.340 0.001 0.000 0.269 12 L C -2.185 174.656 176.870 -0.048 0.000 1.179 12 L CA -1.855 52.955 54.840 -0.051 0.000 0.828 12 L CB 0.120 42.146 42.059 -0.055 0.000 1.106 12 L HN 0.053 nan 8.230 nan 0.000 0.467 13 P HA 0.102 nan 4.420 nan 0.000 0.265 13 P C -0.975 176.299 177.300 -0.044 0.000 1.193 13 P CA -0.062 63.016 63.100 -0.036 0.000 0.765 13 P CB 0.470 32.153 31.700 -0.029 0.000 0.823 14 R N 2.079 122.547 120.500 -0.054 0.000 2.294 14 R HA 0.358 4.699 4.340 0.001 0.000 0.319 14 R C -0.028 176.227 176.300 -0.076 0.000 0.984 14 R CA -0.290 55.769 56.100 -0.068 0.000 0.861 14 R CB 0.877 31.135 30.300 -0.071 0.000 1.104 14 R HN 0.433 nan 8.270 nan 0.000 0.451 15 Q N 3.037 122.779 119.800 -0.097 0.000 2.325 15 Q HA 0.278 4.618 4.340 0.001 0.000 0.270 15 Q C -1.034 174.850 176.000 -0.193 0.000 1.020 15 Q CA -0.749 54.984 55.803 -0.117 0.000 0.785 15 Q CB 1.251 29.933 28.738 -0.093 0.000 1.259 15 Q HN 0.402 nan 8.270 nan 0.000 0.452 16 K N 2.535 122.825 120.400 -0.182 0.000 2.227 16 K HA 0.382 4.703 4.320 0.001 0.000 0.280 16 K C -0.840 175.587 176.600 -0.288 0.000 1.041 16 K CA -0.453 55.693 56.287 -0.236 0.000 0.905 16 K CB 1.630 34.041 32.500 -0.150 0.000 1.068 16 K HN 0.318 nan 8.250 nan 0.000 0.470 17 V N 3.907 123.527 119.914 -0.491 0.000 2.483 17 V HA 0.116 4.237 4.120 0.001 0.000 0.295 17 V C -0.057 175.852 176.094 -0.307 0.000 1.035 17 V CA -0.841 61.153 62.300 -0.510 0.000 0.896 17 V CB 1.608 32.852 31.823 -0.964 0.000 0.986 17 V HN 0.756 nan 8.190 nan 0.000 0.447 18 E N 5.769 125.877 120.200 -0.153 0.000 2.081 18 E HA 0.409 4.759 4.350 0.001 0.000 0.276 18 E C -0.780 175.856 176.600 0.060 0.000 0.950 18 E CA -0.616 55.769 56.400 -0.024 0.000 0.776 18 E CB 1.442 31.142 29.700 -0.000 0.000 1.094 18 E HN 0.499 nan 8.360 nan 0.000 0.402 19 L N 2.423 123.726 121.223 0.134 0.000 2.452 19 L HA 0.235 4.575 4.340 0.001 0.000 0.267 19 L C 0.614 177.614 176.870 0.217 0.000 1.188 19 L CA -0.571 54.409 54.840 0.233 0.000 0.821 19 L CB 0.893 43.100 42.059 0.247 0.000 1.102 19 L HN 0.538 nan 8.230 nan 0.000 0.470 20 V N -1.856 118.220 119.914 0.270 0.000 2.960 20 V HA 0.531 4.652 4.120 0.001 0.000 0.315 20 V C -0.746 175.504 176.094 0.261 0.000 1.087 20 V CA -1.080 61.361 62.300 0.234 0.000 0.982 20 V CB 2.013 33.973 31.823 0.229 0.000 1.039 20 V HN 0.538 nan 8.190 nan 0.000 0.437 21 D N 3.069 123.621 120.400 0.254 0.000 2.350 21 D HA 0.393 5.033 4.640 0.001 0.000 0.249 21 D C -2.542 173.930 176.300 0.286 0.000 1.119 21 D CA -1.205 52.945 54.000 0.250 0.000 0.886 21 D CB 1.070 41.998 40.800 0.214 0.000 1.195 21 D HN 0.509 nan 8.370 nan 0.000 0.437 22 P HA -0.002 nan 4.420 nan 0.000 0.264 22 P C -1.845 175.439 177.300 -0.027 0.000 1.179 22 P CA -0.710 62.444 63.100 0.091 0.000 0.763 22 P CB 0.136 31.828 31.700 -0.012 0.000 0.806 23 P HA 0.050 nan 4.420 nan 0.000 0.255 23 P C -0.223 177.003 177.300 -0.124 0.000 1.248 23 P CA 0.271 63.229 63.100 -0.236 0.000 0.807 23 P CB 0.147 31.617 31.700 -0.383 0.000 1.150 24 F N 0.047 120.100 119.950 0.172 0.000 2.406 24 F HA 0.256 4.783 4.527 0.001 0.000 0.327 24 F C 1.087 176.960 175.800 0.122 0.000 1.153 24 F CA -0.529 57.547 58.000 0.125 0.000 1.218 24 F CB 0.444 39.506 39.000 0.104 0.000 1.215 24 F HN -0.360 nan 8.300 nan 0.000 0.570 25 V N 0.982 121.059 119.914 0.271 0.000 2.656 25 V HA 0.199 4.319 4.120 0.001 0.000 0.307 25 V C -0.039 176.161 176.094 0.176 0.000 1.051 25 V CA -1.081 61.311 62.300 0.153 0.000 0.893 25 V CB 1.481 33.332 31.823 0.045 0.000 0.999 25 V HN 0.811 nan 8.190 nan 0.000 0.426 26 H N 2.946 122.164 119.070 0.247 0.000 2.913 26 H HA 0.441 4.997 4.556 0.001 0.000 0.365 26 H C 0.267 175.783 175.328 0.314 0.000 1.155 26 H CA 0.018 56.210 56.048 0.239 0.000 1.417 26 H CB 0.878 30.781 29.762 0.236 0.000 1.386 26 H HN 0.786 nan 8.280 nan 0.000 0.614 27 A N 3.353 126.399 122.820 0.376 0.000 2.540 27 A HA 0.162 4.483 4.320 0.001 0.000 0.239 27 A C 0.161 177.963 177.584 0.365 0.000 1.061 27 A CA 0.499 52.675 52.037 0.233 0.000 0.758 27 A CB -0.372 18.709 19.000 0.135 0.000 0.991 27 A HN 1.047 nan 8.150 nan 0.000 0.502 28 H N -0.388 118.768 119.070 0.143 0.000 2.967 28 H HA 0.621 5.177 4.556 0.001 0.000 0.318 28 H C -1.314 174.082 175.328 0.113 0.000 1.375 28 H CA -0.207 55.937 56.048 0.161 0.000 1.132 28 H CB 0.804 30.652 29.762 0.144 0.000 1.848 28 H HN 0.589 nan 8.280 nan 0.000 0.524 29 S N -0.092 115.750 115.700 0.236 0.000 2.451 29 S HA 0.162 4.632 4.470 0.001 0.000 0.301 29 S C 0.813 175.584 174.600 0.285 0.000 1.116 29 S CA -0.468 57.807 58.200 0.126 0.000 1.093 29 S CB 1.572 64.814 63.200 0.070 0.000 1.017 29 S HN 0.652 nan 8.310 nan 0.000 0.482 30 Q N 2.212 122.080 119.800 0.113 0.000 2.016 30 Q HA 0.008 4.349 4.340 0.001 0.000 0.200 30 Q C 0.230 176.351 176.000 0.201 0.000 0.978 30 Q CA 1.067 56.936 55.803 0.111 0.000 0.833 30 Q CB -0.069 28.559 28.738 -0.183 0.000 0.895 30 Q HN 0.576 nan 8.270 nan 0.000 0.427 31 V N 1.685 121.631 119.914 0.054 0.000 2.530 31 V HA 0.238 4.359 4.120 0.001 0.000 0.282 31 V C 0.084 176.101 176.094 -0.128 0.000 1.048 31 V CA -0.589 61.711 62.300 -0.000 0.000 0.997 31 V CB 0.924 32.721 31.823 -0.042 0.000 0.987 31 V HN 0.257 nan 8.190 nan 0.000 0.477 32 A N 4.349 126.964 122.820 -0.341 0.000 2.511 32 A HA 0.227 4.547 4.320 0.001 0.000 0.242 32 A C 0.435 177.847 177.584 -0.288 0.000 1.069 32 A CA -0.252 51.389 52.037 -0.659 0.000 0.763 32 A CB -0.114 18.525 19.000 -0.601 0.000 1.001 32 A HN 0.888 nan 8.150 nan 0.000 0.498 33 E N 2.152 122.209 120.200 -0.238 0.000 1.932 33 E HA 0.405 4.756 4.350 0.001 0.000 0.275 33 E C 1.118 177.662 176.600 -0.093 0.000 1.159 33 E CA 0.582 56.911 56.400 -0.118 0.000 0.905 33 E CB 0.105 29.760 29.700 -0.074 0.000 1.059 33 E HN 1.186 nan 8.360 nan 0.000 0.400 34 G N 3.156 111.910 108.800 -0.077 0.000 2.575 34 G HA2 -0.303 3.657 3.960 0.001 0.000 0.267 34 G HA3 -0.303 3.657 3.960 0.001 0.000 0.267 34 G C 0.506 175.376 174.900 -0.050 0.000 1.264 34 G CA -0.651 44.417 45.100 -0.053 0.000 0.935 34 G HN 0.713 nan 8.290 nan 0.000 0.568 35 G N 0.198 108.980 108.800 -0.029 0.000 2.621 35 G HA2 0.589 4.550 3.960 0.001 0.000 0.271 35 G HA3 0.589 4.550 3.960 0.001 0.000 0.271 35 G C -2.117 172.780 174.900 -0.005 0.000 1.236 35 G CA -0.011 45.081 45.100 -0.014 0.000 0.958 35 G HN 0.700 nan 8.290 nan 0.000 0.512 36 P HA 0.180 nan 4.420 nan 0.000 0.266 36 P C -0.429 176.911 177.300 0.066 0.000 1.195 36 P CA 0.401 63.531 63.100 0.051 0.000 0.768 36 P CB 0.586 32.341 31.700 0.093 0.000 0.838 37 K N 0.941 121.384 120.400 0.073 0.000 2.395 37 K HA 0.515 4.835 4.320 0.001 0.000 0.247 37 K C -1.044 175.612 176.600 0.093 0.000 0.973 37 K CA -1.159 55.160 56.287 0.054 0.000 0.828 37 K CB 1.947 34.455 32.500 0.013 0.000 1.272 37 K HN 0.020 nan 8.250 nan 0.000 0.439 38 V N 2.635 122.568 119.914 0.031 0.000 2.339 38 V HA 0.109 4.229 4.120 0.001 0.000 0.261 38 V C -0.240 175.825 176.094 -0.048 0.000 1.058 38 V CA -0.725 61.580 62.300 0.009 0.000 0.897 38 V CB 0.782 32.566 31.823 -0.066 0.000 1.052 38 V HN 0.407 nan 8.190 nan 0.000 0.480 39 V N 5.287 125.171 119.914 -0.051 0.000 2.432 39 V HA 0.321 4.442 4.120 0.001 0.000 0.271 39 V C 0.274 176.235 176.094 -0.222 0.000 1.046 39 V CA -0.523 61.690 62.300 -0.145 0.000 0.945 39 V CB 0.909 32.694 31.823 -0.062 0.000 0.992 39 V HN 0.876 nan 8.190 nan 0.000 0.471 40 E N 4.321 124.296 120.200 -0.375 0.000 2.179 40 E HA 0.694 5.044 4.350 0.001 0.000 0.275 40 E C -1.385 174.885 176.600 -0.550 0.000 0.945 40 E CA -0.332 55.893 56.400 -0.291 0.000 0.792 40 E CB 1.939 31.528 29.700 -0.184 0.000 1.125 40 E HN 0.547 nan 8.360 nan 0.000 0.397 41 F N 0.277 120.187 119.950 -0.067 0.000 2.599 41 F HA 0.469 4.997 4.527 0.001 0.000 0.311 41 F C -0.096 175.693 175.800 -0.018 0.000 1.076 41 F CA -0.689 57.280 58.000 -0.052 0.000 0.937 41 F CB 2.558 41.529 39.000 -0.049 0.000 1.282 41 F HN 0.183 nan 8.300 nan 0.000 0.460 42 T N 3.375 118.043 114.554 0.190 0.000 2.886 42 T HA 0.705 5.056 4.350 0.001 0.000 0.292 42 T C -0.722 174.062 174.700 0.140 0.000 1.012 42 T CA -0.715 61.464 62.100 0.131 0.000 0.982 42 T CB 1.450 70.363 68.868 0.076 0.000 1.018 42 T HN 0.407 nan 8.240 nan 0.000 0.451 43 M N 2.486 122.164 119.600 0.130 0.000 2.378 43 M HA 0.474 4.955 4.480 0.001 0.000 0.289 43 M C -1.133 175.243 176.300 0.128 0.000 1.136 43 M CA -1.032 54.352 55.300 0.141 0.000 0.917 43 M CB 2.621 35.324 32.600 0.171 0.000 1.669 43 M HN 0.256 nan 8.290 nan 0.000 0.461 44 V N 3.593 123.569 119.914 0.104 0.000 2.439 44 V HA 0.410 4.530 4.120 0.001 0.000 0.282 44 V C -0.049 176.065 176.094 0.033 0.000 1.039 44 V CA -0.599 61.739 62.300 0.064 0.000 0.913 44 V CB 1.502 33.351 31.823 0.043 0.000 0.983 44 V HN 0.672 nan 8.190 nan 0.000 0.460 45 I N 4.550 125.093 120.570 -0.045 0.000 2.363 45 I HA 0.236 4.407 4.170 0.001 0.000 0.292 45 I C 0.383 176.366 176.117 -0.224 0.000 1.075 45 I CA 0.327 61.480 61.300 -0.245 0.000 1.333 45 I CB 0.287 38.011 38.000 -0.459 0.000 1.415 45 I HN 0.649 nan 8.210 nan 0.000 0.502 46 E N 6.368 126.451 120.200 -0.194 0.000 2.133 46 E HA 0.302 4.652 4.350 0.001 0.000 0.274 46 E C -0.912 175.597 176.600 -0.152 0.000 0.930 46 E CA -0.659 55.665 56.400 -0.126 0.000 0.770 46 E CB 1.298 30.964 29.700 -0.057 0.000 1.104 46 E HN 0.487 nan 8.360 nan 0.000 0.403 47 E N 4.267 124.403 120.200 -0.106 0.000 2.180 47 E HA 0.143 4.494 4.350 0.001 0.000 0.283 47 E C -0.392 176.192 176.600 -0.026 0.000 1.061 47 E CA -0.187 56.177 56.400 -0.060 0.000 0.861 47 E CB 0.613 30.320 29.700 0.012 0.000 1.056 47 E HN 0.328 nan 8.360 nan 0.000 0.407 48 K N 2.014 122.388 120.400 -0.043 0.000 2.527 48 K HA 0.395 4.716 4.320 0.001 0.000 0.260 48 K C -0.889 175.644 176.600 -0.113 0.000 0.937 48 K CA -1.050 55.205 56.287 -0.053 0.000 0.826 48 K CB 1.715 34.184 32.500 -0.052 0.000 1.359 48 K HN 0.071 nan 8.250 nan 0.000 0.434 49 K N 2.519 122.820 120.400 -0.165 0.000 2.368 49 K HA 0.259 4.579 4.320 0.001 0.000 0.282 49 K C 0.060 176.542 176.600 -0.197 0.000 1.035 49 K CA -0.291 55.827 56.287 -0.280 0.000 0.973 49 K CB 0.349 32.676 32.500 -0.288 0.000 0.957 49 K HN 0.612 nan 8.250 nan 0.000 0.474 50 I N -0.528 119.904 120.570 -0.230 0.000 2.646 50 I HA 0.425 4.596 4.170 0.001 0.000 0.299 50 I C -0.610 175.365 176.117 -0.236 0.000 1.036 50 I CA -1.249 59.934 61.300 -0.195 0.000 1.074 50 I CB 1.910 39.808 38.000 -0.170 0.000 1.258 50 I HN 0.067 nan 8.210 nan 0.000 0.430 51 V N 6.007 125.810 119.914 -0.185 0.000 2.394 51 V HA 0.297 4.417 4.120 0.001 0.000 0.282 51 V C 0.906 176.878 176.094 -0.203 0.000 1.031 51 V CA -0.337 61.849 62.300 -0.191 0.000 0.881 51 V CB 1.409 33.156 31.823 -0.125 0.000 0.982 51 V HN 0.853 nan 8.190 nan 0.000 0.451 52 I N 0.266 120.668 120.570 -0.280 0.000 4.139 52 I HA 0.462 4.633 4.170 0.001 0.000 0.335 52 I C 0.126 176.133 176.117 -0.183 0.000 1.327 52 I CA -0.089 61.043 61.300 -0.279 0.000 1.112 52 I CB 0.643 38.334 38.000 -0.515 0.000 1.058 52 I HN 0.662 nan 8.210 nan 0.000 0.396 53 D N -0.251 120.061 120.400 -0.147 0.000 2.626 53 D HA 0.116 4.756 4.640 0.001 0.000 0.278 53 D C -0.117 176.166 176.300 -0.028 0.000 1.211 53 D CA -0.322 53.652 54.000 -0.045 0.000 0.903 53 D CB 0.551 41.377 40.800 0.043 0.000 1.408 53 D HN 0.036 nan 8.370 nan 0.000 0.454 54 D N -0.838 119.563 120.400 0.002 0.000 2.363 54 D HA 0.089 4.729 4.640 0.001 0.000 0.226 54 D C 1.309 177.618 176.300 0.016 0.000 1.020 54 D CA 0.597 54.600 54.000 0.004 0.000 0.892 54 D CB -0.323 40.482 40.800 0.008 0.000 0.900 54 D HN 0.435 nan 8.370 nan 0.000 0.531 55 A N -0.124 122.717 122.820 0.035 0.000 2.251 55 A HA 0.536 4.856 4.320 0.001 0.000 0.209 55 A C 1.928 179.534 177.584 0.036 0.000 1.187 55 A CA 0.391 52.462 52.037 0.057 0.000 0.823 55 A CB -0.516 18.560 19.000 0.127 0.000 0.846 55 A HN 0.565 nan 8.150 nan 0.000 0.486 56 G N -0.824 107.973 108.800 -0.004 0.000 2.136 56 G HA2 -0.224 3.737 3.960 0.001 0.000 0.242 56 G HA3 -0.224 3.737 3.960 0.001 0.000 0.242 56 G C 0.285 175.154 174.900 -0.053 0.000 0.989 56 G CA 0.294 45.376 45.100 -0.030 0.000 0.682 56 G HN 0.592 nan 8.290 nan 0.000 0.522 57 T N 1.392 115.898 114.554 -0.079 0.000 2.867 57 T HA 0.389 4.739 4.350 0.001 0.000 0.297 57 T C 0.429 174.982 174.700 -0.245 0.000 0.989 57 T CA 0.607 62.609 62.100 -0.164 0.000 1.159 57 T CB 1.002 69.653 68.868 -0.361 0.000 0.928 57 T HN 0.492 nan 8.240 nan 0.000 0.538 58 E N 1.637 121.721 120.200 -0.193 0.000 2.214 58 E HA 0.594 4.944 4.350 0.001 0.000 0.274 58 E C -0.869 175.576 176.600 -0.260 0.000 0.977 58 E CA -0.871 55.397 56.400 -0.221 0.000 0.827 58 E CB 1.810 31.419 29.700 -0.151 0.000 1.130 58 E HN 0.247 nan 8.360 nan 0.000 0.394 59 V N 2.504 122.205 119.914 -0.355 0.000 2.656 59 V HA 0.117 4.238 4.120 0.001 0.000 0.307 59 V C -0.545 175.382 176.094 -0.278 0.000 1.051 59 V CA -0.836 61.263 62.300 -0.335 0.000 0.893 59 V CB 1.777 33.174 31.823 -0.709 0.000 0.999 59 V HN 0.707 nan 8.190 nan 0.000 0.426 60 H N 3.738 122.749 119.070 -0.099 0.000 3.157 60 H HA 0.394 4.950 4.556 0.001 0.000 0.260 60 H C 0.395 175.633 175.328 -0.150 0.000 1.232 60 H CA 0.187 56.183 56.048 -0.086 0.000 1.488 60 H CB 0.893 30.643 29.762 -0.020 0.000 1.548 60 H HN 0.767 nan 8.280 nan 0.000 0.487 61 A N 4.252 127.017 122.820 -0.093 0.000 2.316 61 A HA 0.347 4.667 4.320 0.001 0.000 0.284 61 A C 0.362 177.873 177.584 -0.123 0.000 1.115 61 A CA -0.621 51.363 52.037 -0.089 0.000 0.812 61 A CB 0.826 19.787 19.000 -0.064 0.000 1.064 61 A HN 0.721 nan 8.150 nan 0.000 0.489 62 M N 2.922 122.427 119.600 -0.158 0.000 2.055 62 M HA 0.503 4.984 4.480 0.001 0.000 0.346 62 M C -0.412 175.739 176.300 -0.247 0.000 1.074 62 M CA -0.284 54.868 55.300 -0.246 0.000 1.009 62 M CB 0.598 33.032 32.600 -0.276 0.000 1.423 62 M HN 0.755 nan 8.290 nan 0.000 0.410 63 A N 5.382 128.065 122.820 -0.229 0.000 2.277 63 A HA 0.579 4.899 4.320 0.001 0.000 0.318 63 A C -0.959 176.558 177.584 -0.113 0.000 1.339 63 A CA -0.522 51.450 52.037 -0.108 0.000 0.875 63 A CB 0.059 19.041 19.000 -0.030 0.000 1.158 63 A HN 0.764 nan 8.150 nan 0.000 0.514 64 F N 2.239 122.211 119.950 0.037 0.000 2.590 64 F HA 0.069 4.596 4.527 0.001 0.000 0.389 64 F C 1.479 177.328 175.800 0.082 0.000 1.049 64 F CA 1.415 59.457 58.000 0.070 0.000 1.199 64 F CB 0.037 39.147 39.000 0.184 0.000 1.058 64 F HN 0.855 nan 8.300 nan 0.000 0.556 65 N N 2.147 120.990 118.700 0.237 0.000 2.708 65 N HA -0.231 4.509 4.740 0.001 0.000 0.251 65 N C 0.939 176.523 175.510 0.123 0.000 1.123 65 N CA 1.312 54.463 53.050 0.169 0.000 0.739 65 N CB -1.052 37.551 38.487 0.194 0.000 1.113 65 N HN 1.154 nan 8.380 nan 0.000 0.561 66 G N -2.568 106.284 108.800 0.086 0.000 2.159 66 G HA2 -0.288 3.673 3.960 0.001 0.000 0.256 66 G HA3 -0.288 3.673 3.960 0.001 0.000 0.256 66 G C 0.142 175.080 174.900 0.063 0.000 0.977 66 G CA 1.324 46.456 45.100 0.053 0.000 0.652 66 G HN 1.394 nan 8.290 nan 0.000 0.531 67 T N -2.791 111.824 114.554 0.101 0.000 2.916 67 T HA 0.729 5.080 4.350 0.001 0.000 0.292 67 T C -0.630 174.133 174.700 0.104 0.000 1.055 67 T CA -0.518 61.640 62.100 0.097 0.000 1.009 67 T CB 3.008 71.946 68.868 0.117 0.000 1.118 67 T HN 0.836 nan 8.240 nan 0.000 0.497 68 V N 3.713 123.672 119.914 0.075 0.000 2.376 68 V HA 0.480 4.600 4.120 0.001 0.000 0.287 68 V C -2.116 173.986 176.094 0.014 0.000 1.015 68 V CA -1.845 60.498 62.300 0.071 0.000 0.834 68 V CB 1.289 33.172 31.823 0.100 0.000 1.001 68 V HN 0.835 nan 8.190 nan 0.000 0.428 69 P HA 0.253 nan 4.420 nan 0.000 0.277 69 P C 0.354 177.747 177.300 0.156 0.000 1.271 69 P CA -0.007 63.118 63.100 0.042 0.000 0.795 69 P CB 0.980 32.668 31.700 -0.021 0.000 1.101 70 G N 0.465 109.406 108.800 0.235 0.000 2.667 70 G HA2 0.324 4.285 3.960 0.001 0.000 0.250 70 G HA3 0.324 4.285 3.960 0.001 0.000 0.250 70 G C -2.314 172.790 174.900 0.341 0.000 1.212 70 G CA -0.954 44.354 45.100 0.346 0.000 0.874 70 G HN 0.414 nan 8.290 nan 0.000 0.561 71 P HA 0.161 nan 4.420 nan 0.000 0.274 71 P C -0.369 177.054 177.300 0.206 0.000 1.237 71 P CA -0.658 62.620 63.100 0.296 0.000 0.793 71 P CB 1.174 33.028 31.700 0.256 0.000 0.977 72 L N 2.537 123.811 121.223 0.084 0.000 2.360 72 L HA 0.204 4.544 4.340 0.001 0.000 0.276 72 L C 0.261 177.133 176.870 0.003 0.000 1.121 72 L CA 0.423 55.178 54.840 -0.142 0.000 0.845 72 L CB -0.324 41.542 42.059 -0.323 0.000 1.143 72 L HN 0.279 nan 8.230 nan 0.000 0.452 73 M N 5.400 124.950 119.600 -0.084 0.000 2.238 73 M HA 0.436 4.917 4.480 0.001 0.000 0.350 73 M C -0.930 175.357 176.300 -0.021 0.000 1.138 73 M CA -0.698 54.487 55.300 -0.192 0.000 1.040 73 M CB 1.630 33.704 32.600 -0.876 0.000 1.639 73 M HN 0.247 nan 8.290 nan 0.000 0.451 74 V N 4.519 124.605 119.914 0.286 0.000 2.409 74 V HA 0.670 4.790 4.120 0.001 0.000 0.291 74 V C -0.050 176.177 176.094 0.222 0.000 1.020 74 V CA -0.736 61.592 62.300 0.046 0.000 0.848 74 V CB 1.363 32.976 31.823 -0.351 0.000 0.990 74 V HN 0.775 nan 8.190 nan 0.000 0.430 75 V N 1.884 121.833 119.914 0.059 0.000 3.119 75 V HA 0.754 4.874 4.120 0.001 0.000 0.311 75 V C -0.893 175.145 176.094 -0.093 0.000 1.259 75 V CA -0.853 61.496 62.300 0.082 0.000 1.067 75 V CB 2.227 34.087 31.823 0.062 0.000 1.123 75 V HN 0.809 nan 8.190 nan 0.000 0.463 76 H N -0.465 118.629 119.070 0.041 0.000 2.651 76 H HA 0.535 5.091 4.556 0.001 0.000 0.353 76 H C -0.264 175.066 175.328 0.003 0.000 1.178 76 H CA -0.364 55.704 56.048 0.034 0.000 1.224 76 H CB 1.298 31.078 29.762 0.030 0.000 1.702 76 H HN 0.880 nan 8.280 nan 0.000 0.550 77 Q N 1.318 121.198 119.800 0.134 0.000 2.263 77 Q HA -0.088 4.252 4.340 0.001 0.000 0.289 77 Q C -0.406 175.601 176.000 0.012 0.000 1.061 77 Q CA 0.647 56.486 55.803 0.061 0.000 0.927 77 Q CB 0.126 28.914 28.738 0.083 0.000 1.154 77 Q HN 0.720 nan 8.270 nan 0.000 0.378 78 D N 1.772 122.126 120.400 -0.077 0.000 3.006 78 D HA -0.161 4.479 4.640 0.001 0.000 0.205 78 D C -0.828 175.340 176.300 -0.219 0.000 1.075 78 D CA 1.031 54.933 54.000 -0.162 0.000 1.000 78 D CB -0.560 40.193 40.800 -0.078 0.000 1.097 78 D HN 0.600 nan 8.370 nan 0.000 0.426 79 D N -0.548 119.764 120.400 -0.147 0.000 2.371 79 D HA 0.212 4.853 4.640 0.001 0.000 0.242 79 D C 0.452 176.534 176.300 -0.364 0.000 1.218 79 D CA 0.286 54.213 54.000 -0.122 0.000 0.945 79 D CB 0.229 41.024 40.800 -0.008 0.000 1.137 79 D HN 0.057 nan 8.370 nan 0.000 0.464 80 Y N 0.071 120.281 120.300 -0.149 0.000 2.341 80 Y HA 0.357 4.907 4.550 0.000 0.000 0.337 80 Y C 0.279 175.980 175.900 -0.332 0.000 1.014 80 Y CA -0.746 57.201 58.100 -0.255 0.000 1.111 80 Y CB 1.151 39.505 38.460 -0.178 0.000 1.194 80 Y HN 0.110 nan 8.280 nan 0.000 0.462 81 L N 3.954 124.850 121.223 -0.546 0.000 2.264 81 L HA 0.424 4.764 4.340 0.001 0.000 0.289 81 L C -0.472 176.147 176.870 -0.418 0.000 1.044 81 L CA -0.310 54.204 54.840 -0.543 0.000 0.807 81 L CB 0.768 42.206 42.059 -1.035 0.000 1.192 81 L HN 0.717 nan 8.230 nan 0.000 0.425 82 E N 5.141 125.266 120.200 -0.125 0.000 2.141 82 E HA 0.297 4.648 4.350 0.001 0.000 0.259 82 E C -1.566 175.062 176.600 0.047 0.000 0.883 82 E CA -0.809 55.559 56.400 -0.053 0.000 0.744 82 E CB 1.481 31.154 29.700 -0.045 0.000 1.150 82 E HN 0.504 nan 8.360 nan 0.000 0.420 83 L N 4.334 125.602 121.223 0.075 0.000 2.287 83 L HA 0.435 4.775 4.340 0.001 0.000 0.287 83 L C -0.761 176.183 176.870 0.123 0.000 1.022 83 L CA -0.048 54.881 54.840 0.149 0.000 0.814 83 L CB 1.683 43.874 42.059 0.221 0.000 1.217 83 L HN 0.375 nan 8.230 nan 0.000 0.420 84 T N 6.602 121.221 114.554 0.108 0.000 2.729 84 T HA 0.427 4.777 4.350 0.001 0.000 0.296 84 T C -0.466 174.297 174.700 0.105 0.000 0.928 84 T CA 0.017 62.170 62.100 0.089 0.000 1.045 84 T CB 0.350 69.256 68.868 0.063 0.000 0.902 84 T HN 0.472 nan 8.240 nan 0.000 0.500 85 L N 5.653 126.941 121.223 0.107 0.000 2.322 85 L HA 0.682 5.022 4.340 0.001 0.000 0.281 85 L C -1.115 175.815 176.870 0.100 0.000 1.014 85 L CA -0.531 54.380 54.840 0.120 0.000 0.815 85 L CB 0.899 43.043 42.059 0.142 0.000 1.247 85 L HN 0.596 nan 8.230 nan 0.000 0.421 86 I N 4.514 125.139 120.570 0.092 0.000 2.436 86 I HA 0.386 4.557 4.170 0.001 0.000 0.289 86 I C -0.666 175.487 176.117 0.060 0.000 1.010 86 I CA -0.626 60.717 61.300 0.070 0.000 1.098 86 I CB 1.822 39.857 38.000 0.059 0.000 1.266 86 I HN 0.542 nan 8.210 nan 0.000 0.434 87 N N 8.500 127.241 118.700 0.067 0.000 2.501 87 N HA 0.404 5.144 4.740 0.001 0.000 0.245 87 N C -2.653 172.893 175.510 0.061 0.000 0.974 87 N CA -2.106 50.989 53.050 0.074 0.000 0.941 87 N CB 1.388 39.952 38.487 0.129 0.000 1.122 87 N HN 0.208 nan 8.380 nan 0.000 0.507 88 P HA 0.112 nan 4.420 nan 0.000 0.274 88 P C 0.358 177.684 177.300 0.044 0.000 1.237 88 P CA -0.053 63.069 63.100 0.037 0.000 0.793 88 P CB 0.914 32.629 31.700 0.025 0.000 0.977 89 E N 0.338 120.560 120.200 0.037 0.000 2.209 89 E HA -0.181 4.169 4.350 0.001 0.000 0.196 89 E C 1.069 177.691 176.600 0.037 0.000 0.993 89 E CA 1.730 58.152 56.400 0.036 0.000 0.819 89 E CB -1.192 28.525 29.700 0.029 0.000 0.745 89 E HN 0.491 nan 8.360 nan 0.000 0.477 90 T N -1.642 112.932 114.554 0.035 0.000 3.160 90 T HA 0.020 4.370 4.350 0.001 0.000 0.257 90 T C 0.608 175.335 174.700 0.045 0.000 1.147 90 T CA -0.109 62.012 62.100 0.035 0.000 1.064 90 T CB -0.218 68.666 68.868 0.028 0.000 0.949 90 T HN -0.048 nan 8.240 nan 0.000 0.526 91 N N 1.963 120.697 118.700 0.057 0.000 2.463 91 N HA 0.323 5.064 4.740 0.001 0.000 0.270 91 N C 1.318 176.881 175.510 0.088 0.000 1.205 91 N CA 0.189 53.291 53.050 0.086 0.000 0.974 91 N CB 1.587 40.149 38.487 0.125 0.000 1.197 91 N HN 0.417 nan 8.380 nan 0.000 0.504 92 T N -2.600 112.014 114.554 0.100 0.000 2.971 92 T HA 0.369 4.719 4.350 0.001 0.000 0.252 92 T C 0.633 175.361 174.700 0.046 0.000 1.022 92 T CA 0.152 62.292 62.100 0.067 0.000 0.980 92 T CB 0.072 68.976 68.868 0.060 0.000 1.044 92 T HN 0.204 nan 8.240 nan 0.000 0.501 93 L N 1.060 122.306 121.223 0.037 0.000 2.301 93 L HA 0.624 4.965 4.340 0.001 0.000 0.264 93 L C -0.030 176.688 176.870 -0.254 0.000 1.016 93 L CA -1.446 53.337 54.840 -0.095 0.000 0.821 93 L CB 2.026 44.016 42.059 -0.114 0.000 1.346 93 L HN 0.095 nan 8.230 nan 0.000 0.429 94 M N 1.755 121.214 119.600 -0.235 0.000 2.233 94 M HA 0.289 4.770 4.480 0.001 0.000 0.350 94 M C -1.054 174.976 176.300 -0.449 0.000 1.176 94 M CA 0.405 55.576 55.300 -0.215 0.000 1.150 94 M CB 0.185 32.723 32.600 -0.104 0.000 1.530 94 M HN 0.538 nan 8.290 nan 0.000 0.459 95 H N 2.900 121.987 119.070 0.028 0.000 2.946 95 H HA 0.603 5.159 4.556 0.001 0.000 0.365 95 H C -0.897 174.448 175.328 0.027 0.000 1.197 95 H CA -0.722 55.336 56.048 0.016 0.000 1.131 95 H CB 1.924 31.692 29.762 0.009 0.000 1.849 95 H HN 0.791 nan 8.280 nan 0.000 0.555 96 N N 0.470 119.282 118.700 0.187 0.000 3.449 96 N HA 0.359 5.099 4.740 0.001 0.000 0.312 96 N C -1.513 174.106 175.510 0.181 0.000 1.582 96 N CA -0.694 52.442 53.050 0.143 0.000 0.850 96 N CB 1.919 40.446 38.487 0.067 0.000 1.822 96 N HN 0.636 nan 8.380 nan 0.000 0.577 97 I N -0.335 120.267 120.570 0.054 0.000 2.644 97 I HA 0.297 4.467 4.170 0.001 0.000 0.291 97 I C -1.782 174.196 176.117 -0.232 0.000 1.180 97 I CA -0.503 60.724 61.300 -0.121 0.000 1.040 97 I CB 1.802 39.589 38.000 -0.355 0.000 1.255 97 I HN 0.571 nan 8.210 nan 0.000 0.422 98 D N 7.589 127.775 120.400 -0.356 0.000 2.373 98 D HA 0.282 4.922 4.640 0.001 0.000 0.227 98 D C -1.281 174.780 176.300 -0.397 0.000 1.091 98 D CA -0.009 53.789 54.000 -0.337 0.000 0.840 98 D CB 0.614 41.150 40.800 -0.440 0.000 1.060 98 D HN 0.215 nan 8.370 nan 0.000 0.502 99 F N 3.111 122.924 119.950 -0.227 0.000 2.421 99 F HA 0.205 4.733 4.527 0.001 0.000 0.358 99 F C 1.974 177.677 175.800 -0.161 0.000 1.115 99 F CA -0.435 57.413 58.000 -0.252 0.000 1.160 99 F CB 0.930 39.573 39.000 -0.594 0.000 1.123 99 F HN 0.508 nan 8.300 nan 0.000 0.508 100 H N 2.142 121.220 119.070 0.013 0.000 2.489 100 H HA -0.141 4.415 4.556 0.001 0.000 0.293 100 H C 1.986 177.242 175.328 -0.121 0.000 1.066 100 H CA 0.640 56.720 56.048 0.054 0.000 1.305 100 H CB 0.399 30.305 29.762 0.241 0.000 1.386 100 H HN 0.771 nan 8.280 nan 0.000 0.551 101 A N 1.156 123.788 122.820 -0.314 0.000 2.121 101 A HA 0.175 4.495 4.320 0.001 0.000 0.218 101 A C 1.463 178.618 177.584 -0.715 0.000 1.154 101 A CA 0.689 52.084 52.037 -1.070 0.000 0.679 101 A CB -0.139 18.371 19.000 -0.816 0.000 0.795 101 A HN 0.337 nan 8.150 nan 0.000 0.458 102 A N -0.982 121.403 122.820 -0.724 0.000 2.264 102 A HA 0.616 4.936 4.320 0.001 0.000 0.304 102 A C -0.024 177.366 177.584 -0.324 0.000 1.100 102 A CA -0.151 51.421 52.037 -0.775 0.000 0.839 102 A CB 0.467 18.726 19.000 -1.234 0.000 1.121 102 A HN 0.166 nan 8.150 nan 0.000 0.496 103 T N 0.573 115.013 114.554 -0.191 0.000 2.833 103 T HA 0.668 5.019 4.350 0.001 0.000 0.297 103 T C 0.005 174.675 174.700 -0.050 0.000 1.015 103 T CA 0.515 62.560 62.100 -0.091 0.000 0.963 103 T CB 0.813 69.651 68.868 -0.049 0.000 0.955 103 T HN 2.169 nan 8.240 nan 0.000 0.449 104 G N 1.926 110.700 108.800 -0.043 0.000 2.539 104 G HA2 0.425 4.385 3.960 0.001 0.000 0.686 104 G HA3 0.425 4.385 3.960 0.001 0.000 0.686 104 G C 0.143 175.035 174.900 -0.014 0.000 1.258 104 G CA -0.294 44.796 45.100 -0.017 0.000 0.846 104 G HN 1.740 nan 8.290 nan 0.000 0.647 105 A N -0.340 122.480 122.820 -0.000 0.000 2.640 105 A HA 0.106 4.426 4.320 0.001 0.000 0.300 105 A C 1.425 179.010 177.584 0.001 0.000 1.499 105 A CA 1.629 53.670 52.037 0.007 0.000 0.759 105 A CB -1.897 17.114 19.000 0.018 0.000 1.048 105 A HN 2.569 nan 8.150 nan 0.000 0.450 106 L N -3.715 117.506 121.223 -0.005 0.000 3.634 106 L HA -0.245 4.095 4.340 0.001 0.000 0.423 106 L C 1.562 178.419 176.870 -0.022 0.000 1.253 106 L CA 0.806 55.643 54.840 -0.005 0.000 0.885 106 L CB -2.026 40.039 42.059 0.010 0.000 1.789 106 L HN 2.364 nan 8.230 nan 0.000 0.904 107 G N -1.626 107.150 108.800 -0.041 0.000 2.155 107 G HA2 0.044 4.004 3.960 0.001 0.000 0.257 107 G HA3 0.044 4.004 3.960 0.001 0.000 0.257 107 G C 1.182 176.060 174.900 -0.037 0.000 0.983 107 G CA 0.723 45.782 45.100 -0.068 0.000 0.676 107 G HN 1.894 nan 8.290 nan 0.000 0.528 108 G N -1.896 106.903 108.800 -0.002 0.000 2.238 108 G HA2 0.102 4.063 3.960 0.001 0.000 0.217 108 G HA3 0.102 4.063 3.960 0.001 0.000 0.217 108 G C 2.005 176.929 174.900 0.039 0.000 0.996 108 G CA 1.045 46.181 45.100 0.060 0.000 0.632 108 G HN 1.855 nan 8.290 nan 0.000 0.503 109 G N 0.839 109.641 108.800 0.002 0.000 2.442 109 G HA2 0.175 4.135 3.960 0.001 0.000 0.219 109 G HA3 0.175 4.135 3.960 0.001 0.000 0.219 109 G C 1.694 176.606 174.900 0.020 0.000 1.141 109 G CA 1.859 46.961 45.100 0.003 0.000 0.763 109 G HN 1.523 nan 8.290 nan 0.000 0.554 110 G N -0.104 108.708 108.800 0.021 0.000 2.650 110 G HA2 0.148 4.108 3.960 0.001 0.000 0.214 110 G HA3 0.148 4.108 3.960 0.001 0.000 0.214 110 G C 1.434 176.351 174.900 0.029 0.000 1.136 110 G CA 0.093 45.206 45.100 0.022 0.000 0.789 110 G HN 0.434 nan 8.290 nan 0.000 0.536 111 L N 0.615 121.861 121.223 0.039 0.000 2.693 111 L HA 0.184 4.524 4.340 0.001 0.000 0.235 111 L C 1.765 178.670 176.870 0.057 0.000 1.127 111 L CA 0.864 55.732 54.840 0.047 0.000 0.914 111 L CB 0.613 42.706 42.059 0.056 0.000 1.193 111 L HN 0.264 nan 8.230 nan 0.000 0.502 112 T N -4.969 109.621 114.554 0.060 0.000 3.231 112 T HA 0.198 4.549 4.350 0.001 0.000 0.292 112 T C 0.317 175.058 174.700 0.069 0.000 1.001 112 T CA -0.438 61.706 62.100 0.074 0.000 0.920 112 T CB -0.048 68.876 68.868 0.092 0.000 1.140 112 T HN 0.077 nan 8.240 nan 0.000 0.525 113 E N 2.851 123.081 120.200 0.049 0.000 2.081 113 E HA 0.303 4.654 4.350 0.001 0.000 0.270 113 E C 0.018 176.644 176.600 0.044 0.000 1.180 113 E CA -0.180 56.243 56.400 0.039 0.000 0.926 113 E CB 0.236 29.946 29.700 0.018 0.000 1.035 113 E HN 0.708 nan 8.360 nan 0.000 0.418 114 I N 0.497 121.104 120.570 0.062 0.000 2.406 114 I HA 0.368 4.538 4.170 0.001 0.000 0.290 114 I C -0.233 175.921 176.117 0.061 0.000 0.999 114 I CA -1.017 60.322 61.300 0.065 0.000 1.124 114 I CB 1.305 39.356 38.000 0.085 0.000 1.289 114 I HN 0.158 nan 8.210 nan 0.000 0.441 115 N N 5.872 124.598 118.700 0.043 0.000 2.424 115 N HA 0.332 5.073 4.740 0.001 0.000 0.257 115 N C -2.583 172.962 175.510 0.059 0.000 1.250 115 N CA -1.157 51.914 53.050 0.036 0.000 0.946 115 N CB 0.308 38.808 38.487 0.022 0.000 1.175 115 N HN 0.450 nan 8.380 nan 0.000 0.477 116 P HA 0.039 nan 4.420 nan 0.000 0.264 116 P C 0.536 177.865 177.300 0.050 0.000 1.193 116 P CA 0.816 63.957 63.100 0.068 0.000 0.763 116 P CB 0.447 32.184 31.700 0.061 0.000 0.810 117 G N 1.486 110.316 108.800 0.049 0.000 2.175 117 G HA2 -0.200 3.761 3.960 0.001 0.000 0.244 117 G HA3 -0.200 3.761 3.960 0.001 0.000 0.244 117 G C -0.097 174.826 174.900 0.039 0.000 0.982 117 G CA -0.296 44.827 45.100 0.039 0.000 0.641 117 G HN 0.550 nan 8.290 nan 0.000 0.527 118 E N 0.028 120.256 120.200 0.047 0.000 2.263 118 E HA 0.622 4.972 4.350 0.001 0.000 0.264 118 E C 0.028 176.660 176.600 0.053 0.000 0.923 118 E CA -0.833 55.595 56.400 0.046 0.000 0.802 118 E CB 1.559 31.286 29.700 0.045 0.000 1.228 118 E HN 0.500 nan 8.360 nan 0.000 0.417 119 K N -0.262 120.167 120.400 0.050 0.000 2.444 119 K HA 0.725 5.045 4.320 0.001 0.000 0.252 119 K C -0.883 175.751 176.600 0.056 0.000 0.993 119 K CA -0.765 55.556 56.287 0.056 0.000 0.847 119 K CB 2.360 34.890 32.500 0.049 0.000 1.340 119 K HN 0.376 nan 8.250 nan 0.000 0.446 120 T N 0.484 115.077 114.554 0.065 0.000 2.868 120 T HA 0.563 4.913 4.350 0.001 0.000 0.306 120 T C -1.653 173.089 174.700 0.071 0.000 1.224 120 T CA -0.839 61.300 62.100 0.065 0.000 1.012 120 T CB 0.956 69.868 68.868 0.073 0.000 1.221 120 T HN 0.581 nan 8.240 nan 0.000 0.499 121 I N 3.636 124.244 120.570 0.063 0.000 2.447 121 I HA 0.539 4.710 4.170 0.001 0.000 0.287 121 I C -1.182 174.979 176.117 0.073 0.000 1.023 121 I CA -0.956 60.383 61.300 0.064 0.000 1.083 121 I CB 1.888 39.912 38.000 0.040 0.000 1.245 121 I HN 0.393 nan 8.210 nan 0.000 0.434 122 L N 7.168 128.451 121.223 0.100 0.000 2.346 122 L HA 0.606 4.947 4.340 0.001 0.000 0.276 122 L C -0.638 176.289 176.870 0.096 0.000 1.006 122 L CA -0.236 54.679 54.840 0.125 0.000 0.817 122 L CB 1.610 43.791 42.059 0.205 0.000 1.272 122 L HN 0.591 nan 8.230 nan 0.000 0.421 123 R N 4.731 125.284 120.500 0.088 0.000 2.476 123 R HA 0.599 4.940 4.340 0.001 0.000 0.305 123 R C -1.818 174.560 176.300 0.130 0.000 0.965 123 R CA -0.549 55.574 56.100 0.039 0.000 0.867 123 R CB 1.083 31.392 30.300 0.015 0.000 1.176 123 R HN 0.648 nan 8.270 nan 0.000 0.447 124 F N 0.995 120.923 119.950 -0.037 0.000 2.588 124 F HA 0.530 5.057 4.527 0.000 0.000 0.314 124 F C -0.958 174.791 175.800 -0.085 0.000 1.069 124 F CA -1.278 56.689 58.000 -0.056 0.000 0.931 124 F CB 1.253 40.159 39.000 -0.157 0.000 1.260 124 F HN 0.254 nan 8.300 nan 0.000 0.465 125 K N 2.227 122.634 120.400 0.012 0.000 2.312 125 K HA 0.621 4.942 4.320 0.001 0.000 0.287 125 K C -0.323 176.203 176.600 -0.124 0.000 1.062 125 K CA -0.466 55.608 56.287 -0.356 0.000 0.934 125 K CB 1.037 33.332 32.500 -0.341 0.000 1.027 125 K HN 0.926 nan 8.250 nan 0.000 0.478 126 A N 4.034 126.702 122.820 -0.254 0.000 2.990 126 A HA 0.060 4.380 4.320 0.001 0.000 0.282 126 A C 1.083 178.609 177.584 -0.096 0.000 1.688 126 A CA -0.294 51.683 52.037 -0.099 0.000 1.391 126 A CB -0.674 18.243 19.000 -0.137 0.000 1.112 126 A HN 0.928 nan 8.150 nan 0.000 0.588 127 T N -1.404 113.104 114.554 -0.076 0.000 3.035 127 T HA 0.058 4.409 4.350 0.001 0.000 0.268 127 T C 0.646 175.346 174.700 -0.000 0.000 1.109 127 T CA 0.916 62.985 62.100 -0.051 0.000 1.119 127 T CB -0.198 68.646 68.868 -0.041 0.000 0.900 127 T HN 0.506 nan 8.240 nan 0.000 0.503 128 K N 2.631 123.039 120.400 0.012 0.000 2.323 128 K HA 0.435 4.756 4.320 0.001 0.000 0.259 128 K C -3.057 173.681 176.600 0.230 0.000 0.947 128 K CA -2.500 53.861 56.287 0.124 0.000 0.819 128 K CB 2.113 34.728 32.500 0.193 0.000 1.109 128 K HN 0.084 nan 8.250 nan 0.000 0.429 129 P HA 0.250 nan 4.420 nan 0.000 0.281 129 P C -0.283 177.060 177.300 0.072 0.000 1.252 129 P CA -0.018 63.231 63.100 0.249 0.000 0.778 129 P CB 1.453 33.314 31.700 0.269 0.000 0.895 130 G N 1.325 110.058 108.800 -0.112 0.000 2.320 130 G HA2 0.359 4.319 3.960 0.001 0.000 0.297 130 G HA3 0.359 4.319 3.960 0.001 0.000 0.297 130 G C -1.153 173.354 174.900 -0.654 0.000 1.344 130 G CA -0.513 43.963 45.100 -1.041 0.000 0.851 130 G HN 0.451 nan 8.290 nan 0.000 0.567 131 V N -1.906 117.512 119.914 -0.827 0.000 2.509 131 V HA 0.896 5.017 4.120 0.001 0.000 0.284 131 V C -0.611 175.209 176.094 -0.457 0.000 1.047 131 V CA -0.797 61.283 62.300 -0.367 0.000 0.952 131 V CB 0.683 32.368 31.823 -0.229 0.000 0.988 131 V HN 0.668 nan 8.190 nan 0.000 0.469 132 F N 1.887 121.780 119.950 -0.094 0.000 2.578 132 F HA 0.629 5.156 4.527 0.001 0.000 0.311 132 F C 0.062 175.827 175.800 -0.058 0.000 1.094 132 F CA -0.910 57.078 58.000 -0.020 0.000 0.923 132 F CB 2.285 41.312 39.000 0.044 0.000 1.230 132 F HN 0.415 nan 8.300 nan 0.000 0.450 133 V N 3.060 123.007 119.914 0.055 0.000 2.775 133 V HA 0.142 4.262 4.120 0.001 0.000 0.299 133 V C -0.731 175.220 176.094 -0.238 0.000 1.062 133 V CA -0.220 61.949 62.300 -0.218 0.000 1.063 133 V CB 0.809 32.402 31.823 -0.383 0.000 0.994 133 V HN 0.631 nan 8.190 nan 0.000 0.483 134 Y N 2.761 122.895 120.300 -0.276 0.000 2.536 134 Y HA 0.880 5.430 4.550 0.001 0.000 0.347 134 Y C -0.540 175.163 175.900 -0.329 0.000 1.000 134 Y CA -1.453 56.375 58.100 -0.453 0.000 1.051 134 Y CB 1.437 39.468 38.460 -0.715 0.000 1.259 134 Y HN 0.853 nan 8.280 nan 0.000 0.468 135 H N -0.335 118.685 119.070 -0.084 0.000 3.042 135 H HA 0.491 5.048 4.556 0.001 0.000 0.346 135 H C -1.461 173.988 175.328 0.202 0.000 1.294 135 H CA -1.493 54.600 56.048 0.076 0.000 1.141 135 H CB 0.735 30.517 29.762 0.033 0.000 1.872 135 H HN 1.118 nan 8.280 nan 0.000 0.541 136 C N 1.698 121.348 119.300 0.585 0.000 2.676 136 C HA 0.671 5.132 4.460 0.001 0.000 0.416 136 C C 0.821 176.047 174.990 0.393 0.000 1.299 136 C CA 0.848 60.133 59.018 0.445 0.000 2.048 136 C CB -1.140 26.835 27.740 0.392 0.000 2.713 136 C HN 0.935 nan 8.230 nan 0.000 0.624 137 A N 6.589 129.526 122.820 0.195 0.000 3.422 137 A HA 0.474 4.794 4.320 0.001 0.000 0.271 137 A C -2.874 174.725 177.584 0.025 0.000 1.104 137 A CA -0.612 51.526 52.037 0.167 0.000 0.899 137 A CB 0.299 19.426 19.000 0.211 0.000 1.309 137 A HN 0.716 nan 8.150 nan 0.000 0.580 138 P HA 0.411 nan 4.420 nan 0.000 0.287 138 P C -2.838 174.425 177.300 -0.062 0.000 1.281 138 P CA -1.531 61.482 63.100 -0.145 0.000 0.781 138 P CB 0.368 31.849 31.700 -0.365 0.000 0.903 139 P HA -0.033 nan 4.420 nan 0.000 0.259 139 P C 1.230 178.534 177.300 0.007 0.000 1.163 139 P CA 1.678 64.781 63.100 0.005 0.000 0.760 139 P CB -0.179 31.522 31.700 0.001 0.000 0.762 140 G N 3.079 111.898 108.800 0.031 0.000 2.253 140 G HA2 -0.262 3.699 3.960 0.001 0.000 0.251 140 G HA3 -0.262 3.699 3.960 0.001 0.000 0.251 140 G C 0.479 175.432 174.900 0.088 0.000 0.998 140 G CA 0.111 45.235 45.100 0.040 0.000 0.621 140 G HN 0.510 nan 8.290 nan 0.000 0.524 141 M N 0.992 120.662 119.600 0.116 0.000 3.017 141 M HA 0.320 4.801 4.480 0.001 0.000 0.423 141 M C 1.695 178.177 176.300 0.304 0.000 1.395 141 M CA -0.003 55.464 55.300 0.277 0.000 0.816 141 M CB 0.697 33.507 32.600 0.351 0.000 1.440 141 M HN 0.049 nan 8.290 nan 0.000 0.506 142 V N 2.352 122.380 119.914 0.190 0.000 2.237 142 V HA -0.135 3.986 4.120 0.001 0.000 0.245 142 V C -0.225 175.985 176.094 0.193 0.000 1.046 142 V CA 2.193 64.591 62.300 0.164 0.000 1.007 142 V CB -1.702 30.196 31.823 0.125 0.000 0.638 142 V HN 0.296 nan 8.190 nan 0.000 0.445 143 P HA -0.177 nan 4.420 nan 0.000 0.219 143 P C 1.454 178.884 177.300 0.216 0.000 1.150 143 P CA 1.473 64.648 63.100 0.124 0.000 0.814 143 P CB -0.153 31.582 31.700 0.059 0.000 0.787 144 W N 1.601 122.978 121.300 0.127 0.000 2.317 144 W HA -0.206 4.455 4.660 0.001 0.000 0.318 144 W C 2.526 179.155 176.519 0.184 0.000 1.227 144 W CA 1.836 59.276 57.345 0.159 0.000 1.269 144 W CB -1.402 28.222 29.460 0.273 0.000 1.155 144 W HN 0.083 nan 8.180 nan 0.000 0.484 145 H N -1.249 117.816 119.070 -0.010 0.000 2.387 145 H HA -0.157 4.400 4.556 0.001 0.000 0.299 145 H C 2.162 177.454 175.328 -0.060 0.000 1.090 145 H CA 2.061 58.019 56.048 -0.149 0.000 1.332 145 H CB -0.505 29.265 29.762 0.014 0.000 1.386 145 H HN 0.061 nan 8.280 nan 0.000 0.516 146 V N 1.189 121.184 119.914 0.136 0.000 2.307 146 V HA -0.189 3.931 4.120 0.001 0.000 0.245 146 V C 2.706 178.817 176.094 0.027 0.000 1.045 146 V CA 1.666 64.005 62.300 0.065 0.000 1.024 146 V CB -0.475 31.324 31.823 -0.041 0.000 0.651 146 V HN 0.386 nan 8.190 nan 0.000 0.449 147 V N -2.622 117.324 119.914 0.054 0.000 3.573 147 V HA 0.093 4.213 4.120 0.001 0.000 0.270 147 V C 1.581 177.772 176.094 0.161 0.000 1.221 147 V CA 1.345 63.707 62.300 0.105 0.000 1.163 147 V CB -0.235 31.748 31.823 0.266 0.000 0.847 147 V HN 0.425 nan 8.190 nan 0.000 0.468 148 S N 0.990 116.708 115.700 0.030 0.000 2.634 148 S HA 0.476 4.947 4.470 0.001 0.000 0.221 148 S C 1.575 176.242 174.600 0.113 0.000 0.952 148 S CA 0.622 58.839 58.200 0.029 0.000 0.930 148 S CB 0.171 63.153 63.200 -0.363 0.000 0.780 148 S HN 1.338 nan 8.310 nan 0.000 0.498 149 G N 1.218 110.078 108.800 0.099 0.000 2.141 149 G HA2 -0.186 3.775 3.960 0.001 0.000 0.231 149 G HA3 -0.186 3.775 3.960 0.001 0.000 0.231 149 G C 0.381 175.326 174.900 0.076 0.000 0.984 149 G CA -0.343 44.804 45.100 0.078 0.000 0.660 149 G HN 0.703 nan 8.290 nan 0.000 0.525 150 G N 0.489 109.333 108.800 0.073 0.000 3.213 150 G HA2 0.548 4.509 3.960 0.001 0.000 0.263 150 G HA3 0.548 4.509 3.960 0.001 0.000 0.263 150 G C 0.086 175.250 174.900 0.441 0.000 0.829 150 G CA 0.424 45.623 45.100 0.164 0.000 1.983 150 G HN 1.439 nan 8.290 nan 0.000 0.616 151 N N -0.710 118.205 118.700 0.359 0.000 2.859 151 N HA 0.726 5.467 4.740 0.001 0.000 0.250 151 N C -0.074 175.323 175.510 -0.188 0.000 1.341 151 N CA -0.393 52.711 53.050 0.091 0.000 0.881 151 N CB 1.175 39.672 38.487 0.017 0.000 1.516 151 N HN 0.234 nan 8.380 nan 0.000 0.503 152 G N -0.719 107.562 108.800 -0.864 0.000 2.793 152 G HA2 0.889 4.850 3.960 0.001 0.000 0.248 152 G HA3 0.889 4.850 3.960 0.001 0.000 0.248 152 G C -1.748 172.578 174.900 -0.956 0.000 1.198 152 G CA -0.292 44.309 45.100 -0.831 0.000 0.865 152 G HN 1.041 nan 8.290 nan 0.000 0.534 153 A N -0.932 121.424 122.820 -0.773 0.000 2.594 153 A HA 0.826 5.146 4.320 0.001 0.000 0.291 153 A C -0.945 176.577 177.584 -0.103 0.000 1.105 153 A CA -0.250 51.534 52.037 -0.422 0.000 0.694 153 A CB 1.316 20.030 19.000 -0.475 0.000 1.291 153 A HN 1.834 nan 8.150 nan 0.000 0.410 154 I N -1.615 118.986 120.570 0.053 0.000 2.957 154 I HA 0.862 5.032 4.170 0.001 0.000 0.310 154 I C -0.768 175.359 176.117 0.017 0.000 1.063 154 I CA -1.214 60.114 61.300 0.047 0.000 1.033 154 I CB 2.210 40.299 38.000 0.148 0.000 1.230 154 I HN 0.787 nan 8.210 nan 0.000 0.447 155 M N 4.705 124.292 119.600 -0.021 0.000 2.190 155 M HA 0.517 4.997 4.480 0.001 0.000 0.312 155 M C -1.859 174.466 176.300 0.041 0.000 0.990 155 M CA -0.685 54.622 55.300 0.013 0.000 0.927 155 M CB 1.804 34.370 32.600 -0.058 0.000 1.571 155 M HN 0.528 nan 8.290 nan 0.000 0.427 156 V N 6.819 126.817 119.914 0.140 0.000 2.288 156 V HA 0.302 4.423 4.120 0.001 0.000 0.266 156 V C 0.022 176.216 176.094 0.166 0.000 1.048 156 V CA -0.552 61.813 62.300 0.109 0.000 0.842 156 V CB 0.390 32.305 31.823 0.154 0.000 1.064 156 V HN 0.820 nan 8.190 nan 0.000 0.472 157 L N 7.036 128.234 121.223 -0.041 0.000 2.426 157 L HA 0.295 4.635 4.340 0.001 0.000 0.271 157 L C -2.057 174.833 176.870 0.034 0.000 1.169 157 L CA -1.500 53.287 54.840 -0.089 0.000 0.836 157 L CB 0.721 42.563 42.059 -0.363 0.000 1.112 157 L HN 0.355 nan 8.230 nan 0.000 0.465 158 P HA 0.054 nan 4.420 nan 0.000 0.266 158 P C 0.074 177.487 177.300 0.188 0.000 1.195 158 P CA -0.104 63.061 63.100 0.109 0.000 0.768 158 P CB 0.477 32.213 31.700 0.060 0.000 0.838 159 R N 2.665 123.272 120.500 0.179 0.000 2.139 159 R HA -0.164 4.176 4.340 0.001 0.000 0.243 159 R C 1.451 177.802 176.300 0.085 0.000 1.145 159 R CA 1.308 57.493 56.100 0.143 0.000 0.976 159 R CB -0.321 30.010 30.300 0.052 0.000 0.866 159 R HN 0.637 nan 8.270 nan 0.000 0.449 160 E N 0.975 121.231 120.200 0.094 0.000 2.437 160 E HA 0.081 4.431 4.350 0.001 0.000 0.189 160 E C 0.639 177.274 176.600 0.058 0.000 1.054 160 E CA 0.647 57.104 56.400 0.095 0.000 0.874 160 E CB -0.007 29.782 29.700 0.148 0.000 1.011 160 E HN 0.292 nan 8.360 nan 0.000 0.474 161 G N 0.972 109.785 108.800 0.021 0.000 2.741 161 G HA2 -0.250 3.710 3.960 0.001 0.000 0.222 161 G HA3 -0.250 3.710 3.960 0.001 0.000 0.222 161 G C -0.538 174.210 174.900 -0.252 0.000 1.364 161 G CA -0.199 44.833 45.100 -0.114 0.000 0.866 161 G HN 0.239 nan 8.290 nan 0.000 0.555 162 L N 0.540 121.530 121.223 -0.389 0.000 2.375 162 L HA 0.674 5.014 4.340 0.001 0.000 0.271 162 L C 0.676 177.224 176.870 -0.536 0.000 1.107 162 L CA -0.570 53.993 54.840 -0.461 0.000 0.806 162 L CB 1.248 43.024 42.059 -0.471 0.000 1.146 162 L HN 0.717 nan 8.230 nan 0.000 0.447 163 H N -1.152 117.855 119.070 -0.106 0.000 2.907 163 H HA 0.303 4.859 4.556 0.001 0.000 0.361 163 H C -0.877 174.442 175.328 -0.015 0.000 1.194 163 H CA -0.894 55.107 56.048 -0.079 0.000 1.152 163 H CB 1.437 31.171 29.762 -0.047 0.000 1.867 163 H HN 0.624 nan 8.280 nan 0.000 0.561 164 D N -0.449 119.936 120.400 -0.025 0.000 2.478 164 D HA 0.105 4.745 4.640 0.001 0.000 0.269 164 D C 1.597 177.933 176.300 0.059 0.000 1.232 164 D CA -0.231 53.707 54.000 -0.104 0.000 1.059 164 D CB 0.001 40.661 40.800 -0.233 0.000 1.104 164 D HN 0.661 nan 8.370 nan 0.000 0.566 165 G N -0.855 107.978 108.800 0.056 0.000 2.479 165 G HA2 -0.262 3.699 3.960 0.001 0.000 0.220 165 G HA3 -0.262 3.699 3.960 0.001 0.000 0.220 165 G C 1.172 176.097 174.900 0.041 0.000 1.115 165 G CA 0.783 45.919 45.100 0.061 0.000 0.757 165 G HN 0.444 nan 8.290 nan 0.000 0.560 166 K N -1.292 119.126 120.400 0.030 0.000 2.367 166 K HA 0.385 4.705 4.320 0.001 0.000 0.195 166 K C 1.456 178.051 176.600 -0.008 0.000 1.060 166 K CA 0.631 56.925 56.287 0.011 0.000 1.022 166 K CB 0.846 33.354 32.500 0.014 0.000 0.894 166 K HN 0.269 nan 8.250 nan 0.000 0.540 167 G N 1.093 109.892 108.800 -0.003 0.000 2.192 167 G HA2 -0.195 3.765 3.960 0.001 0.000 0.193 167 G HA3 -0.195 3.765 3.960 0.001 0.000 0.193 167 G C -0.625 174.315 174.900 0.068 0.000 0.999 167 G CA -0.567 44.501 45.100 -0.053 0.000 0.659 167 G HN 0.094 nan 8.290 nan 0.000 0.503 168 K N 1.213 121.654 120.400 0.068 0.000 2.368 168 K HA 0.610 4.930 4.320 0.001 0.000 0.282 168 K C 0.704 177.350 176.600 0.078 0.000 1.035 168 K CA 0.296 56.616 56.287 0.055 0.000 0.973 168 K CB 1.365 33.854 32.500 -0.017 0.000 0.957 168 K HN 0.778 nan 8.250 nan 0.000 0.474 169 A N 4.094 126.932 122.820 0.030 0.000 2.483 169 A HA 0.258 4.579 4.320 0.001 0.000 0.238 169 A C -0.038 177.353 177.584 -0.322 0.000 1.070 169 A CA -0.236 51.639 52.037 -0.271 0.000 0.770 169 A CB 0.025 18.887 19.000 -0.229 0.000 1.008 169 A HN 0.700 nan 8.150 nan 0.000 0.497 170 L N 2.349 123.307 121.223 -0.442 0.000 2.342 170 L HA 0.403 4.744 4.340 0.001 0.000 0.276 170 L C -0.498 176.233 176.870 -0.232 0.000 0.997 170 L CA -0.250 54.283 54.840 -0.512 0.000 0.838 170 L CB 2.011 43.556 42.059 -0.857 0.000 1.224 170 L HN 0.693 nan 8.230 nan 0.000 0.416 171 T N 1.659 116.200 114.554 -0.021 0.000 2.815 171 T HA 0.435 4.786 4.350 0.001 0.000 0.289 171 T C -0.565 174.267 174.700 0.220 0.000 1.000 171 T CA -0.482 61.615 62.100 -0.006 0.000 0.958 171 T CB 0.549 69.355 68.868 -0.102 0.000 0.944 171 T HN 0.294 nan 8.240 nan 0.000 0.442 172 Y N 0.778 121.235 120.300 0.262 0.000 2.301 172 Y HA 0.498 5.049 4.550 0.001 0.000 0.325 172 Y C 0.708 176.614 175.900 0.009 0.000 1.203 172 Y CA -1.100 57.044 58.100 0.074 0.000 1.255 172 Y CB 0.526 38.970 38.460 -0.027 0.000 1.232 172 Y HN 0.412 nan 8.280 nan 0.000 0.501 173 D N 1.494 121.963 120.400 0.114 0.000 2.183 173 D HA 0.017 4.658 4.640 0.001 0.000 0.205 173 D C -0.051 176.313 176.300 0.107 0.000 0.962 173 D CA 1.124 55.163 54.000 0.065 0.000 0.849 173 D CB 0.309 41.136 40.800 0.045 0.000 0.978 173 D HN 0.583 nan 8.370 nan 0.000 0.488 174 K N 0.134 120.615 120.400 0.135 0.000 2.443 174 K HA 0.631 4.952 4.320 0.001 0.000 0.251 174 K C -0.845 175.737 176.600 -0.029 0.000 0.972 174 K CA -0.710 55.597 56.287 0.033 0.000 0.833 174 K CB 3.282 35.758 32.500 -0.039 0.000 1.317 174 K HN -0.116 nan 8.250 nan 0.000 0.441 175 I N 1.636 122.080 120.570 -0.211 0.000 2.569 175 I HA 0.393 4.563 4.170 0.001 0.000 0.290 175 I C -1.866 174.029 176.117 -0.369 0.000 1.088 175 I CA -0.774 60.349 61.300 -0.295 0.000 1.047 175 I CB 1.302 39.101 38.000 -0.336 0.000 1.237 175 I HN 0.561 nan 8.210 nan 0.000 0.421 176 Y N 6.363 126.644 120.300 -0.031 0.000 2.462 176 Y HA 0.411 4.961 4.550 0.001 0.000 0.346 176 Y C -1.058 174.833 175.900 -0.014 0.000 0.976 176 Y CA -0.581 57.481 58.100 -0.064 0.000 1.044 176 Y CB 1.820 40.208 38.460 -0.120 0.000 1.230 176 Y HN 0.422 nan 8.280 nan 0.000 0.455 177 Y N 2.925 123.228 120.300 0.004 0.000 2.356 177 Y HA 0.661 5.212 4.550 0.001 0.000 0.334 177 Y C -1.420 174.388 175.900 -0.153 0.000 0.958 177 Y CA -1.741 56.318 58.100 -0.068 0.000 1.196 177 Y CB 0.748 39.177 38.460 -0.051 0.000 1.137 177 Y HN 0.350 nan 8.280 nan 0.000 0.485 178 V N 6.415 126.016 119.914 -0.523 0.000 2.333 178 V HA 0.564 4.684 4.120 0.001 0.000 0.274 178 V C 0.514 176.052 176.094 -0.927 0.000 1.028 178 V CA -0.441 61.389 62.300 -0.784 0.000 0.851 178 V CB 1.099 32.433 31.823 -0.815 0.000 1.000 178 V HN 0.990 nan 8.190 nan 0.000 0.456 179 G N 3.507 111.771 108.800 -0.894 0.000 2.335 179 G HA2 0.542 4.502 3.960 0.001 0.000 0.314 179 G HA3 0.542 4.502 3.960 0.001 0.000 0.314 179 G C -0.559 174.194 174.900 -0.245 0.000 1.129 179 G CA -0.330 44.457 45.100 -0.523 0.000 0.912 179 G HN 0.712 nan 8.290 nan 0.000 0.443 180 E N 1.426 121.565 120.200 -0.101 0.000 2.175 180 E HA 0.432 4.782 4.350 0.001 0.000 0.278 180 E C -0.803 175.763 176.600 -0.056 0.000 0.969 180 E CA -0.687 55.769 56.400 0.092 0.000 0.796 180 E CB 1.290 31.201 29.700 0.350 0.000 1.104 180 E HN 0.338 nan 8.360 nan 0.000 0.395 181 Q N 3.628 123.325 119.800 -0.171 0.000 2.310 181 Q HA 0.199 4.539 4.340 0.001 0.000 0.270 181 Q C -1.793 173.899 176.000 -0.513 0.000 1.025 181 Q CA -0.819 54.740 55.803 -0.407 0.000 0.772 181 Q CB 1.308 29.666 28.738 -0.634 0.000 1.253 181 Q HN 0.553 nan 8.270 nan 0.000 0.450 182 D N 3.304 123.451 120.400 -0.421 0.000 2.249 182 D HA 0.314 4.955 4.640 0.001 0.000 0.246 182 D C -0.810 175.192 176.300 -0.497 0.000 1.114 182 D CA -0.146 53.619 54.000 -0.392 0.000 0.854 182 D CB 0.492 41.183 40.800 -0.181 0.000 1.132 182 D HN 0.213 nan 8.370 nan 0.000 0.461 183 F N 0.965 120.729 119.950 -0.310 0.000 2.538 183 F HA 0.386 4.914 4.527 0.001 0.000 0.325 183 F C -0.465 175.069 175.800 -0.442 0.000 1.066 183 F CA -1.106 56.767 58.000 -0.211 0.000 0.946 183 F CB 1.621 40.530 39.000 -0.151 0.000 1.199 183 F HN 0.203 nan 8.300 nan 0.000 0.473 184 Y N 1.421 121.905 120.300 0.306 0.000 2.705 184 Y HA 0.475 5.026 4.550 0.001 0.000 0.355 184 Y C -0.732 175.292 175.900 0.207 0.000 1.039 184 Y CA -0.928 57.302 58.100 0.216 0.000 1.233 184 Y CB 1.087 39.642 38.460 0.159 0.000 1.103 184 Y HN 0.152 nan 8.280 nan 0.000 0.624 185 V N 4.246 124.331 119.914 0.286 0.000 2.364 185 V HA 0.340 4.461 4.120 0.001 0.000 0.272 185 V C -2.159 174.169 176.094 0.390 0.000 1.036 185 V CA -2.266 60.188 62.300 0.256 0.000 0.880 185 V CB 0.940 32.772 31.823 0.014 0.000 0.991 185 V HN 0.377 nan 8.190 nan 0.000 0.460 186 P HA 0.303 nan 4.420 nan 0.000 0.269 186 P C -0.400 177.081 177.300 0.301 0.000 1.209 186 P CA -0.122 63.158 63.100 0.299 0.000 0.776 186 P CB 0.646 32.525 31.700 0.298 0.000 0.876 187 R N 1.209 121.805 120.500 0.159 0.000 2.778 187 R HA 0.386 4.726 4.340 0.001 0.000 0.277 187 R C 0.133 176.440 176.300 0.011 0.000 0.977 187 R CA -0.768 55.342 56.100 0.017 0.000 0.950 187 R CB 0.997 31.232 30.300 -0.109 0.000 1.165 187 R HN 0.502 nan 8.270 nan 0.000 0.474 188 D N 0.103 120.485 120.400 -0.029 0.000 2.478 188 D HA 0.006 4.646 4.640 0.001 0.000 0.274 188 D C 0.432 176.711 176.300 -0.034 0.000 1.234 188 D CA -0.352 53.634 54.000 -0.023 0.000 1.069 188 D CB 0.489 41.270 40.800 -0.031 0.000 1.113 188 D HN 0.288 nan 8.370 nan 0.000 0.571 189 E N -0.941 119.243 120.200 -0.027 0.000 2.409 189 E HA -0.082 4.268 4.350 0.001 0.000 0.198 189 E C 0.533 177.111 176.600 -0.037 0.000 1.024 189 E CA 0.574 56.959 56.400 -0.026 0.000 0.861 189 E CB -0.626 29.064 29.700 -0.018 0.000 0.788 189 E HN 0.524 nan 8.360 nan 0.000 0.521 190 N N -0.382 118.290 118.700 -0.047 0.000 2.270 190 N HA 0.148 4.888 4.740 0.001 0.000 0.198 190 N C 0.730 176.192 175.510 -0.081 0.000 1.117 190 N CA 0.369 53.386 53.050 -0.054 0.000 0.845 190 N CB 1.003 39.462 38.487 -0.047 0.000 0.980 190 N HN 0.139 nan 8.380 nan 0.000 0.486 191 G N 1.271 110.009 108.800 -0.104 0.000 2.143 191 G HA2 -0.329 3.632 3.960 0.001 0.000 0.248 191 G HA3 -0.329 3.632 3.960 0.001 0.000 0.248 191 G C 0.005 174.741 174.900 -0.274 0.000 0.991 191 G CA 0.020 45.019 45.100 -0.169 0.000 0.689 191 G HN 0.322 nan 8.290 nan 0.000 0.522 192 K N -0.103 120.171 120.400 -0.210 0.000 2.156 192 K HA 0.559 4.879 4.320 0.001 0.000 0.271 192 K C 0.097 176.577 176.600 -0.200 0.000 0.995 192 K CA -0.859 55.307 56.287 -0.202 0.000 0.890 192 K CB 0.496 32.944 32.500 -0.088 0.000 1.073 192 K HN 0.181 nan 8.250 nan 0.000 0.454 193 Y N 2.724 123.038 120.300 0.023 0.000 2.526 193 Y HA 0.006 4.557 4.550 0.001 0.000 0.330 193 Y C 0.597 176.494 175.900 -0.005 0.000 1.156 193 Y CA 0.090 58.213 58.100 0.038 0.000 1.419 193 Y CB 0.593 39.091 38.460 0.063 0.000 1.250 193 Y HN 0.314 nan 8.280 nan 0.000 0.540 194 K N 3.691 124.184 120.400 0.155 0.000 2.126 194 K HA 0.369 4.690 4.320 0.001 0.000 0.257 194 K C -0.590 175.912 176.600 -0.163 0.000 1.007 194 K CA -0.781 55.464 56.287 -0.070 0.000 0.928 194 K CB 0.837 33.249 32.500 -0.147 0.000 1.013 194 K HN 0.511 nan 8.250 nan 0.000 0.473 195 K N 1.617 121.797 120.400 -0.366 0.000 2.318 195 K HA 0.408 4.729 4.320 0.001 0.000 0.249 195 K C -1.261 175.038 176.600 -0.501 0.000 0.942 195 K CA -0.781 55.354 56.287 -0.253 0.000 0.808 195 K CB 1.390 33.832 32.500 -0.097 0.000 1.189 195 K HN 0.390 nan 8.250 nan 0.000 0.428 196 Y N -0.101 120.308 120.300 0.182 0.000 2.576 196 Y HA 0.186 4.737 4.550 0.001 0.000 0.346 196 Y C 0.542 176.591 175.900 0.248 0.000 1.018 196 Y CA -0.812 57.394 58.100 0.177 0.000 1.050 196 Y CB 1.994 40.521 38.460 0.111 0.000 1.280 196 Y HN 0.610 nan 8.280 nan 0.000 0.474 197 E N 0.837 121.204 120.200 0.278 0.000 2.481 197 E HA 0.482 4.833 4.350 0.001 0.000 0.198 197 E C -0.479 176.226 176.600 0.175 0.000 1.027 197 E CA 0.037 56.561 56.400 0.208 0.000 0.900 197 E CB 0.832 30.603 29.700 0.119 0.000 0.993 197 E HN 0.502 nan 8.360 nan 0.000 0.482 198 A N 0.539 123.387 122.820 0.046 0.000 2.547 198 A HA 0.449 4.769 4.320 0.001 0.000 0.297 198 A C -2.383 174.940 177.584 -0.436 0.000 1.056 198 A CA -1.384 50.600 52.037 -0.088 0.000 0.688 198 A CB 1.111 20.107 19.000 -0.008 0.000 1.282 198 A HN -0.184 nan 8.150 nan 0.000 0.400 199 P HA -0.126 nan 4.420 nan 0.000 0.215 199 P C 1.763 179.087 177.300 0.041 0.000 1.157 199 P CA 2.366 65.307 63.100 -0.264 0.000 0.874 199 P CB 0.174 31.888 31.700 0.023 0.000 0.790 200 G N -0.081 108.756 108.800 0.061 0.000 2.475 200 G HA2 -0.273 3.688 3.960 0.001 0.000 0.220 200 G HA3 -0.273 3.688 3.960 0.001 0.000 0.220 200 G C 1.039 175.883 174.900 -0.093 0.000 1.125 200 G CA 1.082 46.178 45.100 -0.007 0.000 0.755 200 G HN 0.202 nan 8.290 nan 0.000 0.565 201 D N 0.803 121.142 120.400 -0.102 0.000 2.218 201 D HA 0.026 4.667 4.640 0.001 0.000 0.204 201 D C 2.572 178.692 176.300 -0.299 0.000 0.976 201 D CA 1.090 55.043 54.000 -0.078 0.000 0.853 201 D CB -0.262 40.592 40.800 0.089 0.000 0.939 201 D HN 0.373 nan 8.370 nan 0.000 0.481 202 A N -0.587 121.882 122.820 -0.585 0.000 2.178 202 A HA -0.033 4.288 4.320 0.001 0.000 0.211 202 A C 1.848 179.172 177.584 -0.433 0.000 1.157 202 A CA 0.061 51.507 52.037 -0.984 0.000 0.780 202 A CB -0.636 17.816 19.000 -0.914 0.000 0.828 202 A HN 0.259 nan 8.150 nan 0.000 0.476 203 Y N 0.960 120.961 120.300 -0.497 0.000 2.030 203 Y HA -0.322 4.229 4.550 0.001 0.000 0.274 203 Y C 2.450 178.060 175.900 -0.482 0.000 1.153 203 Y CA 2.573 60.219 58.100 -0.756 0.000 1.115 203 Y CB -0.110 37.790 38.460 -0.934 0.000 0.969 203 Y HN 0.482 nan 8.280 nan 0.000 0.488 204 E N -0.079 119.934 120.200 -0.311 0.000 2.058 204 E HA -0.271 4.079 4.350 0.001 0.000 0.194 204 E C 1.708 178.165 176.600 -0.239 0.000 0.997 204 E CA 1.852 58.093 56.400 -0.264 0.000 0.801 204 E CB -0.286 29.366 29.700 -0.080 0.000 0.746 204 E HN 0.554 nan 8.360 nan 0.000 0.450 205 D N -0.149 120.159 120.400 -0.153 0.000 2.123 205 D HA -0.127 4.514 4.640 0.001 0.000 0.196 205 D C 1.952 178.217 176.300 -0.058 0.000 0.992 205 D CA 1.827 55.799 54.000 -0.047 0.000 0.833 205 D CB -0.550 40.297 40.800 0.079 0.000 0.954 205 D HN 0.217 nan 8.370 nan 0.000 0.455 206 T N 0.152 114.627 114.554 -0.131 0.000 2.777 206 T HA -0.077 4.273 4.350 0.001 0.000 0.266 206 T C 2.225 176.850 174.700 -0.126 0.000 1.040 206 T CA 0.614 62.689 62.100 -0.042 0.000 1.141 206 T CB -0.352 68.548 68.868 0.053 0.000 0.868 206 T HN -0.028 nan 8.240 nan 0.000 0.444 207 V N 1.598 121.300 119.914 -0.352 0.000 2.490 207 V HA -0.187 3.934 4.120 0.001 0.000 0.250 207 V C 2.489 178.471 176.094 -0.187 0.000 1.061 207 V CA 1.679 63.769 62.300 -0.350 0.000 1.064 207 V CB -0.524 30.959 31.823 -0.566 0.000 0.670 207 V HN 0.447 nan 8.190 nan 0.000 0.461 208 K N -0.089 120.230 120.400 -0.136 0.000 2.057 208 K HA -0.153 4.167 4.320 0.001 0.000 0.207 208 K C 1.978 178.568 176.600 -0.016 0.000 1.049 208 K CA 1.690 57.940 56.287 -0.063 0.000 0.931 208 K CB -0.155 32.324 32.500 -0.036 0.000 0.714 208 K HN 0.332 nan 8.250 nan 0.000 0.440 209 V N 1.331 121.260 119.914 0.025 0.000 2.307 209 V HA -0.257 3.863 4.120 0.001 0.000 0.245 209 V C 2.352 178.501 176.094 0.091 0.000 1.045 209 V CA 1.940 64.310 62.300 0.117 0.000 1.024 209 V CB -0.437 31.520 31.823 0.224 0.000 0.651 209 V HN 0.380 nan 8.190 nan 0.000 0.449 210 M N -0.457 119.094 119.600 -0.082 0.000 2.108 210 M HA -0.250 4.231 4.480 0.001 0.000 0.257 210 M C 2.367 178.531 176.300 -0.227 0.000 1.071 210 M CA 1.960 57.010 55.300 -0.417 0.000 1.093 210 M CB -0.544 31.816 32.600 -0.400 0.000 1.345 210 M HN 0.198 nan 8.290 nan 0.000 0.403 211 R N -0.342 120.090 120.500 -0.114 0.000 2.237 211 R HA -0.084 4.257 4.340 0.001 0.000 0.219 211 R C 2.182 178.472 176.300 -0.017 0.000 1.080 211 R CA 1.678 57.740 56.100 -0.065 0.000 0.995 211 R CB -0.623 29.646 30.300 -0.052 0.000 0.875 211 R HN 0.545 nan 8.270 nan 0.000 0.462 212 T N -1.463 113.102 114.554 0.018 0.000 3.118 212 T HA 0.041 4.392 4.350 0.001 0.000 0.260 212 T C 1.146 175.892 174.700 0.078 0.000 1.139 212 T CA 0.206 62.338 62.100 0.053 0.000 1.085 212 T CB -0.217 68.699 68.868 0.080 0.000 0.934 212 T HN 0.297 nan 8.240 nan 0.000 0.518 213 L N 0.288 121.559 121.223 0.080 0.000 4.137 213 L HA -0.148 4.192 4.340 0.001 0.000 0.421 213 L C -0.446 176.553 176.870 0.215 0.000 1.162 213 L CA 0.680 55.596 54.840 0.127 0.000 0.978 213 L CB -2.892 39.209 42.059 0.071 0.000 1.957 213 L HN 0.393 nan 8.230 nan 0.000 0.978 214 T N 0.448 115.162 114.554 0.265 0.000 2.912 214 T HA 0.448 4.798 4.350 0.001 0.000 0.326 214 T C -2.168 172.624 174.700 0.155 0.000 1.080 214 T CA -1.091 61.113 62.100 0.174 0.000 1.000 214 T CB 1.851 70.779 68.868 0.101 0.000 1.008 214 T HN -0.042 nan 8.240 nan 0.000 0.473 215 P HA 0.131 nan 4.420 nan 0.000 0.271 215 P C 1.110 178.287 177.300 -0.204 0.000 1.218 215 P CA -0.248 62.547 63.100 -0.508 0.000 0.780 215 P CB 0.760 32.120 31.700 -0.566 0.000 0.901 216 T N -1.160 113.310 114.554 -0.140 0.000 3.014 216 T HA -0.002 4.348 4.350 0.001 0.000 0.263 216 T C 0.253 174.750 174.700 -0.339 0.000 1.078 216 T CA 0.904 62.956 62.100 -0.080 0.000 1.135 216 T CB -0.550 68.406 68.868 0.146 0.000 0.895 216 T HN 0.516 nan 8.240 nan 0.000 0.480 217 H N -0.769 118.224 119.070 -0.128 0.000 2.930 217 H HA 0.717 5.273 4.556 0.001 0.000 0.371 217 H C -1.483 173.747 175.328 -0.162 0.000 1.169 217 H CA -0.902 55.083 56.048 -0.104 0.000 1.157 217 H CB 2.273 32.018 29.762 -0.028 0.000 1.789 217 H HN 0.023 nan 8.280 nan 0.000 0.547 218 V N 3.107 122.972 119.914 -0.082 0.000 2.447 218 V HA 0.508 4.629 4.120 0.001 0.000 0.292 218 V C -0.557 175.379 176.094 -0.263 0.000 1.021 218 V CA -0.755 61.428 62.300 -0.195 0.000 0.850 218 V CB 1.367 33.062 31.823 -0.214 0.000 1.005 218 V HN 0.696 nan 8.190 nan 0.000 0.426 219 V N 1.403 121.161 119.914 -0.260 0.000 3.102 219 V HA 0.798 4.919 4.120 0.001 0.000 0.312 219 V C -1.260 174.703 176.094 -0.218 0.000 1.135 219 V CA -0.807 61.328 62.300 -0.275 0.000 1.022 219 V CB 2.516 34.302 31.823 -0.062 0.000 1.056 219 V HN 0.416 nan 8.190 nan 0.000 0.436 220 F N 1.113 120.986 119.950 -0.128 0.000 2.458 220 F HA 0.565 5.092 4.527 0.001 0.000 0.330 220 F C 1.266 176.966 175.800 -0.167 0.000 1.082 220 F CA -0.734 57.161 58.000 -0.176 0.000 0.995 220 F CB 0.751 39.649 39.000 -0.170 0.000 1.170 220 F HN 0.937 nan 8.300 nan 0.000 0.478 221 N N 1.280 119.977 118.700 -0.006 0.000 2.710 221 N HA -0.253 4.487 4.740 0.001 0.000 0.249 221 N C 1.027 176.531 175.510 -0.010 0.000 1.059 221 N CA 0.626 53.633 53.050 -0.070 0.000 0.720 221 N CB -0.660 37.765 38.487 -0.103 0.000 0.983 221 N HN 1.159 nan 8.380 nan 0.000 0.544 222 G N -2.063 106.753 108.800 0.027 0.000 2.184 222 G HA2 -0.085 3.875 3.960 0.001 0.000 0.264 222 G HA3 -0.085 3.875 3.960 0.001 0.000 0.264 222 G C -0.008 174.962 174.900 0.116 0.000 0.975 222 G CA 0.684 45.853 45.100 0.114 0.000 0.642 222 G HN 1.311 nan 8.290 nan 0.000 0.536 223 A N -1.371 121.476 122.820 0.044 0.000 2.605 223 A HA 0.751 5.071 4.320 0.001 0.000 0.294 223 A C -0.153 177.411 177.584 -0.033 0.000 1.062 223 A CA 0.076 52.110 52.037 -0.004 0.000 0.682 223 A CB 1.128 20.107 19.000 -0.036 0.000 1.278 223 A HN 1.444 nan 8.150 nan 0.000 0.410 224 V N 1.633 121.522 119.914 -0.042 0.000 2.557 224 V HA 0.366 4.486 4.120 0.001 0.000 0.301 224 V C 1.693 177.750 176.094 -0.062 0.000 1.026 224 V CA 2.079 64.343 62.300 -0.060 0.000 1.137 224 V CB 0.274 32.080 31.823 -0.029 0.000 0.917 224 V HN 2.463 nan 8.190 nan 0.000 0.484 225 G N 3.945 112.693 108.800 -0.087 0.000 2.168 225 G HA2 -0.256 3.705 3.960 0.001 0.000 0.263 225 G HA3 -0.256 3.705 3.960 0.001 0.000 0.263 225 G C 0.984 175.838 174.900 -0.078 0.000 0.977 225 G CA 0.518 45.564 45.100 -0.090 0.000 0.659 225 G HN 1.401 nan 8.290 nan 0.000 0.533 226 A N -0.590 122.195 122.820 -0.060 0.000 1.972 226 A HA 0.317 4.638 4.320 0.001 0.000 0.219 226 A C 1.956 179.494 177.584 -0.077 0.000 1.169 226 A CA 1.681 53.687 52.037 -0.051 0.000 0.635 226 A CB -0.128 18.852 19.000 -0.033 0.000 0.810 226 A HN 0.961 nan 8.150 nan 0.000 0.446 227 L N 0.391 121.560 121.223 -0.091 0.000 3.110 227 L HA 0.184 4.524 4.340 0.001 0.000 0.266 227 L C 0.547 177.309 176.870 -0.181 0.000 1.257 227 L CA 0.047 54.794 54.840 -0.154 0.000 1.038 227 L CB 0.126 42.078 42.059 -0.178 0.000 1.395 227 L HN 0.452 nan 8.230 nan 0.000 0.566 228 T N -4.446 109.997 114.554 -0.184 0.000 2.927 228 T HA 0.771 5.122 4.350 0.001 0.000 0.286 228 T C 0.949 175.610 174.700 -0.064 0.000 1.040 228 T CA 0.126 62.071 62.100 -0.258 0.000 1.010 228 T CB 2.400 70.961 68.868 -0.511 0.000 1.177 228 T HN 0.234 nan 8.240 nan 0.000 0.546 229 G N 2.030 110.869 108.800 0.066 0.000 2.646 229 G HA2 -0.421 3.539 3.960 0.001 0.000 0.324 229 G HA3 -0.421 3.539 3.960 0.001 0.000 0.324 229 G C 0.815 175.751 174.900 0.060 0.000 1.195 229 G CA 1.186 46.340 45.100 0.089 0.000 0.976 229 G HN 1.176 nan 8.290 nan 0.000 0.546 230 D N 0.782 121.202 120.400 0.034 0.000 2.183 230 D HA -0.011 4.629 4.640 0.001 0.000 0.203 230 D C 1.878 178.191 176.300 0.022 0.000 0.969 230 D CA 1.542 55.561 54.000 0.032 0.000 0.842 230 D CB -0.285 40.533 40.800 0.030 0.000 0.957 230 D HN 0.570 nan 8.370 nan 0.000 0.484 231 K N 0.490 120.887 120.400 -0.005 0.000 2.469 231 K HA 0.332 4.653 4.320 0.001 0.000 0.201 231 K C 0.339 176.869 176.600 -0.116 0.000 1.028 231 K CA -0.235 56.032 56.287 -0.032 0.000 1.170 231 K CB 0.635 33.113 32.500 -0.037 0.000 0.874 231 K HN 0.143 nan 8.250 nan 0.000 0.507 232 A N 1.385 124.150 122.820 -0.092 0.000 2.540 232 A HA 0.073 4.394 4.320 0.001 0.000 0.239 232 A C 0.331 177.729 177.584 -0.309 0.000 1.061 232 A CA 0.042 51.984 52.037 -0.158 0.000 0.758 232 A CB -0.016 18.982 19.000 -0.003 0.000 0.991 232 A HN 0.259 nan 8.150 nan 0.000 0.502 233 M N 1.807 120.999 119.600 -0.681 0.000 2.245 233 M HA 0.307 4.788 4.480 0.001 0.000 0.330 233 M C 0.805 176.822 176.300 -0.472 0.000 1.098 233 M CA 0.555 55.245 55.300 -1.016 0.000 1.172 233 M CB 0.657 31.897 32.600 -2.267 0.000 1.467 233 M HN 0.849 nan 8.290 nan 0.000 0.454 234 T N -0.516 113.985 114.554 -0.089 0.000 2.907 234 T HA 0.935 5.286 4.350 0.001 0.000 0.292 234 T C -0.814 173.997 174.700 0.185 0.000 1.043 234 T CA -0.880 61.273 62.100 0.088 0.000 1.003 234 T CB 2.019 70.955 68.868 0.113 0.000 1.084 234 T HN 0.873 nan 8.240 nan 0.000 0.483 235 A N 0.767 123.590 122.820 0.005 0.000 2.557 235 A HA 1.004 5.324 4.320 0.001 0.000 0.292 235 A C -1.232 176.283 177.584 -0.116 0.000 1.139 235 A CA -0.726 51.258 52.037 -0.088 0.000 0.665 235 A CB 0.931 19.694 19.000 -0.395 0.000 1.285 235 A HN 1.794 nan 8.150 nan 0.000 0.433 236 A N -0.460 122.321 122.820 -0.066 0.000 2.454 236 A HA 0.683 5.004 4.320 0.001 0.000 0.302 236 A C -0.468 177.133 177.584 0.027 0.000 1.079 236 A CA -0.507 51.524 52.037 -0.011 0.000 0.731 236 A CB 1.020 20.036 19.000 0.026 0.000 1.299 236 A HN 1.660 nan 8.150 nan 0.000 0.413 237 V N 1.664 121.615 119.914 0.062 0.000 2.625 237 V HA 0.329 4.450 4.120 0.001 0.000 0.305 237 V C 1.620 177.753 176.094 0.065 0.000 1.055 237 V CA 2.350 64.705 62.300 0.093 0.000 1.209 237 V CB 0.082 31.954 31.823 0.081 0.000 0.877 237 V HN 2.171 nan 8.190 nan 0.000 0.489 238 G N 3.478 112.313 108.800 0.059 0.000 2.213 238 G HA2 -0.184 3.777 3.960 0.001 0.000 0.236 238 G HA3 -0.184 3.777 3.960 0.001 0.000 0.236 238 G C 0.089 175.010 174.900 0.036 0.000 0.991 238 G CA 0.053 45.171 45.100 0.030 0.000 0.629 238 G HN 0.650 nan 8.290 nan 0.000 0.517 239 E N 1.073 121.313 120.200 0.067 0.000 2.354 239 E HA 0.365 4.715 4.350 0.001 0.000 0.269 239 E C -0.059 176.566 176.600 0.042 0.000 1.036 239 E CA 0.012 56.453 56.400 0.070 0.000 0.876 239 E CB 0.630 30.388 29.700 0.097 0.000 1.009 239 E HN 0.334 nan 8.360 nan 0.000 0.416 240 K N 1.931 122.326 120.400 -0.008 0.000 2.253 240 K HA 0.347 4.667 4.320 0.001 0.000 0.277 240 K C -0.860 175.594 176.600 -0.244 0.000 1.053 240 K CA -0.451 55.726 56.287 -0.183 0.000 0.892 240 K CB 1.387 33.861 32.500 -0.043 0.000 1.102 240 K HN 0.151 nan 8.250 nan 0.000 0.469 241 V N 4.436 124.143 119.914 -0.346 0.000 2.495 241 V HA 0.297 4.418 4.120 0.001 0.000 0.298 241 V C -0.715 175.190 176.094 -0.315 0.000 1.031 241 V CA -1.038 61.171 62.300 -0.152 0.000 0.871 241 V CB 1.603 33.537 31.823 0.184 0.000 0.988 241 V HN 0.579 nan 8.190 nan 0.000 0.432 242 L N 6.278 127.354 121.223 -0.246 0.000 2.275 242 L HA 0.607 4.948 4.340 0.001 0.000 0.288 242 L C -0.504 176.344 176.870 -0.035 0.000 1.046 242 L CA 0.264 54.998 54.840 -0.177 0.000 0.805 242 L CB 0.939 42.747 42.059 -0.419 0.000 1.193 242 L HN 0.543 nan 8.230 nan 0.000 0.426 243 I N 6.096 126.711 120.570 0.075 0.000 2.359 243 I HA 0.302 4.472 4.170 0.001 0.000 0.284 243 I C -0.565 175.670 176.117 0.197 0.000 1.018 243 I CA -0.763 60.615 61.300 0.131 0.000 1.173 243 I CB 1.452 39.497 38.000 0.076 0.000 1.326 243 I HN 0.224 nan 8.210 nan 0.000 0.462 244 V N 5.672 125.694 119.914 0.180 0.000 2.546 244 V HA 0.255 4.376 4.120 0.001 0.000 0.284 244 V C -0.388 175.907 176.094 0.336 0.000 1.050 244 V CA -0.343 62.099 62.300 0.238 0.000 0.981 244 V CB 1.137 33.049 31.823 0.148 0.000 0.990 244 V HN 0.659 nan 8.190 nan 0.000 0.474 245 H N 2.471 121.692 119.070 0.251 0.000 2.759 245 H HA 0.646 5.202 4.556 0.001 0.000 0.354 245 H C -0.380 175.055 175.328 0.179 0.000 1.074 245 H CA -0.195 55.977 56.048 0.205 0.000 1.226 245 H CB 1.638 31.553 29.762 0.256 0.000 1.648 245 H HN 0.810 nan 8.280 nan 0.000 0.529 246 S N 4.541 120.435 115.700 0.325 0.000 2.599 246 S HA 0.495 4.965 4.470 0.001 0.000 0.294 246 S C -1.202 173.508 174.600 0.184 0.000 1.094 246 S CA -0.945 57.395 58.200 0.234 0.000 0.931 246 S CB 2.518 65.831 63.200 0.188 0.000 1.093 246 S HN 0.603 nan 8.310 nan 0.000 0.488 247 Q N 0.385 120.243 119.800 0.095 0.000 2.334 247 Q HA 0.515 4.856 4.340 0.001 0.000 0.249 247 Q C 0.003 176.000 176.000 -0.005 0.000 0.909 247 Q CA -0.343 55.484 55.803 0.040 0.000 0.823 247 Q CB 1.758 30.521 28.738 0.041 0.000 1.353 247 Q HN 0.976 nan 8.270 nan 0.000 0.433 248 A N 3.256 126.053 122.820 -0.037 0.000 2.123 248 A HA -0.024 4.296 4.320 0.001 0.000 0.214 248 A C 1.170 178.715 177.584 -0.065 0.000 1.152 248 A CA 1.586 53.584 52.037 -0.065 0.000 0.728 248 A CB 0.166 19.106 19.000 -0.100 0.000 0.814 248 A HN 0.640 nan 8.150 nan 0.000 0.464 249 N N -1.966 116.711 118.700 -0.038 0.000 2.272 249 N HA 0.154 4.894 4.740 0.001 0.000 0.228 249 N C 0.221 175.739 175.510 0.013 0.000 1.206 249 N CA 0.059 53.098 53.050 -0.017 0.000 0.855 249 N CB 0.548 39.034 38.487 -0.001 0.000 1.248 249 N HN 0.293 nan 8.380 nan 0.000 0.476 250 R N 0.234 120.737 120.500 0.006 0.000 2.698 250 R HA 0.281 4.621 4.340 0.001 0.000 0.275 250 R C -1.424 174.856 176.300 -0.034 0.000 1.001 250 R CA -0.672 55.436 56.100 0.014 0.000 0.896 250 R CB 1.037 31.359 30.300 0.038 0.000 1.218 250 R HN 0.063 nan 8.270 nan 0.000 0.462 251 D N 0.937 121.312 120.400 -0.041 0.000 2.419 251 D HA 0.085 4.726 4.640 0.001 0.000 0.236 251 D C -0.148 176.043 176.300 -0.181 0.000 1.165 251 D CA 0.832 54.728 54.000 -0.173 0.000 0.882 251 D CB 1.325 42.111 40.800 -0.023 0.000 1.201 251 D HN 0.372 nan 8.370 nan 0.000 0.443 252 T N -0.445 113.894 114.554 -0.359 0.000 2.864 252 T HA 0.559 4.909 4.350 0.001 0.000 0.299 252 T C -1.386 173.120 174.700 -0.323 0.000 1.166 252 T CA -0.998 60.951 62.100 -0.252 0.000 1.007 252 T CB 1.005 69.766 68.868 -0.180 0.000 1.219 252 T HN 0.497 nan 8.240 nan 0.000 0.506 253 R N 2.157 122.538 120.500 -0.199 0.000 2.585 253 R HA 0.411 4.752 4.340 0.001 0.000 0.278 253 R C -3.179 172.892 176.300 -0.381 0.000 1.663 253 R CA -1.798 54.210 56.100 -0.154 0.000 1.592 253 R CB 0.706 31.050 30.300 0.075 0.000 1.200 253 R HN 0.305 nan 8.270 nan 0.000 0.611 254 P HA 0.076 nan 4.420 nan 0.000 0.271 254 P C -1.122 175.406 177.300 -1.286 0.000 1.218 254 P CA 0.029 62.494 63.100 -1.058 0.000 0.780 254 P CB 0.508 31.501 31.700 -1.179 0.000 0.901 255 H N 1.249 119.701 119.070 -1.030 0.000 3.026 255 H HA 0.471 5.028 4.556 0.001 0.000 0.352 255 H C -1.655 173.473 175.328 -0.334 0.000 1.090 255 H CA -0.869 54.780 56.048 -0.666 0.000 1.268 255 H CB 0.793 30.429 29.762 -0.210 0.000 1.816 255 H HN 0.173 nan 8.280 nan 0.000 0.518 256 L N 6.982 128.013 121.223 -0.320 0.000 2.288 256 L HA 0.389 4.729 4.340 0.001 0.000 0.283 256 L C -0.909 175.989 176.870 0.047 0.000 1.072 256 L CA -0.100 54.776 54.840 0.059 0.000 0.862 256 L CB -0.279 41.784 42.059 0.007 0.000 1.245 256 L HN 0.609 nan 8.230 nan 0.000 0.432 257 I N 6.181 126.973 120.570 0.369 0.000 2.581 257 I HA 0.253 4.424 4.170 0.001 0.000 0.285 257 I C 1.415 177.671 176.117 0.232 0.000 1.129 257 I CA 0.908 62.429 61.300 0.368 0.000 1.397 257 I CB 0.150 38.348 38.000 0.329 0.000 1.399 257 I HN 0.891 nan 8.210 nan 0.000 0.537 258 G N 4.132 113.000 108.800 0.112 0.000 2.213 258 G HA2 -0.162 3.798 3.960 0.001 0.000 0.226 258 G HA3 -0.162 3.798 3.960 0.001 0.000 0.226 258 G C 0.318 175.305 174.900 0.146 0.000 0.992 258 G CA -0.218 44.880 45.100 -0.004 0.000 0.632 258 G HN 0.953 nan 8.290 nan 0.000 0.511 259 G N -1.323 107.494 108.800 0.029 0.000 3.262 259 G HA2 0.769 4.730 3.960 0.001 0.000 0.229 259 G HA3 0.769 4.730 3.960 0.001 0.000 0.229 259 G C -0.866 173.474 174.900 -0.933 0.000 1.280 259 G CA -0.164 44.727 45.100 -0.348 0.000 0.951 259 G HN 0.630 nan 8.290 nan 0.000 0.589 260 H N -2.568 115.994 119.070 -0.846 0.000 2.960 260 H HA 0.559 5.115 4.556 0.001 0.000 0.323 260 H C -0.078 174.961 175.328 -0.481 0.000 1.326 260 H CA -0.195 55.608 56.048 -0.409 0.000 1.124 260 H CB 1.733 31.416 29.762 -0.130 0.000 1.853 260 H HN 0.785 nan 8.280 nan 0.000 0.536 261 G N 0.279 109.014 108.800 -0.109 0.000 2.607 261 G HA2 0.135 4.095 3.960 0.001 0.000 0.332 261 G HA3 0.135 4.095 3.960 0.001 0.000 0.332 261 G C -0.180 174.597 174.900 -0.204 0.000 1.046 261 G CA -0.393 44.460 45.100 -0.411 0.000 1.099 261 G HN 0.577 nan 8.290 nan 0.000 0.451 262 D N 1.180 121.583 120.400 0.004 0.000 2.116 262 D HA -0.088 4.552 4.640 0.001 0.000 0.193 262 D C -0.106 175.851 176.300 -0.573 0.000 0.998 262 D CA 1.641 55.535 54.000 -0.177 0.000 0.836 262 D CB 0.089 40.883 40.800 -0.009 0.000 0.951 262 D HN 0.504 nan 8.370 nan 0.000 0.449 263 Y N -1.050 119.140 120.300 -0.182 0.000 2.373 263 Y HA 0.457 5.008 4.550 0.001 0.000 0.336 263 Y C -0.490 175.071 175.900 -0.565 0.000 0.979 263 Y CA -0.893 56.946 58.100 -0.435 0.000 1.080 263 Y CB 2.346 40.447 38.460 -0.598 0.000 1.190 263 Y HN -0.419 nan 8.280 nan 0.000 0.446 264 V N 2.838 122.450 119.914 -0.503 0.000 2.447 264 V HA 0.198 4.319 4.120 0.001 0.000 0.292 264 V C -0.960 174.913 176.094 -0.368 0.000 1.021 264 V CA -1.140 60.875 62.300 -0.476 0.000 0.850 264 V CB 1.281 32.730 31.823 -0.623 0.000 1.005 264 V HN 0.770 nan 8.190 nan 0.000 0.426 265 W N 4.178 125.485 121.300 0.012 0.000 2.290 265 W HA 0.308 4.968 4.660 0.001 0.000 0.408 265 W C 1.078 177.597 176.519 0.000 0.000 0.966 265 W CA -0.201 57.170 57.345 0.044 0.000 1.579 265 W CB 0.391 29.927 29.460 0.127 0.000 1.662 265 W HN 0.804 nan 8.180 nan 0.000 0.341 266 A N 1.906 124.807 122.820 0.133 0.000 1.968 266 A HA -0.172 4.148 4.320 0.001 0.000 0.217 266 A C 2.146 179.812 177.584 0.137 0.000 1.169 266 A CA 2.062 54.192 52.037 0.155 0.000 0.638 266 A CB -0.569 18.538 19.000 0.178 0.000 0.812 266 A HN 0.482 nan 8.150 nan 0.000 0.446 267 T N -4.119 110.500 114.554 0.109 0.000 3.085 267 T HA 0.322 4.672 4.350 0.001 0.000 0.263 267 T C 1.488 176.159 174.700 -0.049 0.000 1.127 267 T CA 1.284 63.411 62.100 0.045 0.000 1.103 267 T CB -0.272 68.622 68.868 0.043 0.000 0.921 267 T HN 1.698 nan 8.240 nan 0.000 0.510 268 G N 1.291 110.075 108.800 -0.026 0.000 2.162 268 G HA2 -0.204 3.757 3.960 0.001 0.000 0.260 268 G HA3 -0.204 3.757 3.960 0.001 0.000 0.260 268 G C -0.111 174.454 174.900 -0.560 0.000 0.976 268 G CA 0.197 45.163 45.100 -0.224 0.000 0.655 268 G HN 0.645 nan 8.290 nan 0.000 0.533 269 K N -0.082 120.107 120.400 -0.352 0.000 2.307 269 K HA 0.575 4.896 4.320 0.001 0.000 0.263 269 K C 0.553 177.053 176.600 -0.166 0.000 0.973 269 K CA -1.131 54.911 56.287 -0.407 0.000 0.846 269 K CB 0.986 33.356 32.500 -0.216 0.000 1.100 269 K HN 0.128 nan 8.250 nan 0.000 0.438 270 F N 0.652 120.519 119.950 -0.137 0.000 2.558 270 F HA -0.057 4.470 4.527 0.001 0.000 0.298 270 F C 1.457 177.280 175.800 0.038 0.000 1.119 270 F CA 0.170 58.042 58.000 -0.213 0.000 1.451 270 F CB 0.238 39.031 39.000 -0.344 0.000 1.091 270 F HN 0.427 nan 8.300 nan 0.000 0.563 271 N N -0.331 118.491 118.700 0.203 0.000 2.463 271 N HA -0.020 4.720 4.740 0.001 0.000 0.181 271 N C 0.168 175.780 175.510 0.170 0.000 1.078 271 N CA 0.587 53.739 53.050 0.170 0.000 0.902 271 N CB -0.148 38.410 38.487 0.118 0.000 0.970 271 N HN -0.011 nan 8.380 nan 0.000 0.451 272 T N 3.382 118.054 114.554 0.197 0.000 2.728 272 T HA 0.290 4.641 4.350 0.001 0.000 0.296 272 T C -2.484 172.380 174.700 0.273 0.000 0.940 272 T CA -1.294 60.917 62.100 0.186 0.000 1.013 272 T CB 1.747 70.701 68.868 0.144 0.000 0.912 272 T HN -0.023 nan 8.240 nan 0.000 0.484 273 P HA 0.152 nan 4.420 nan 0.000 0.266 273 P C -2.361 174.958 177.300 0.032 0.000 1.195 273 P CA -1.182 62.009 63.100 0.152 0.000 0.768 273 P CB -0.307 31.443 31.700 0.082 0.000 0.838 274 P HA 0.105 nan 4.420 nan 0.000 0.275 274 P C -0.464 176.684 177.300 -0.254 0.000 1.228 274 P CA 0.037 62.828 63.100 -0.514 0.000 0.786 274 P CB 0.656 31.635 31.700 -1.200 0.000 0.927 275 D N 0.127 120.397 120.400 -0.217 0.000 2.368 275 D HA 0.225 4.866 4.640 0.001 0.000 0.240 275 D C 0.246 176.409 176.300 -0.229 0.000 1.169 275 D CA 0.151 54.056 54.000 -0.157 0.000 0.906 275 D CB 0.771 41.515 40.800 -0.094 0.000 1.187 275 D HN 0.189 nan 8.370 nan 0.000 0.435 276 V N -2.492 117.299 119.914 -0.205 0.000 3.001 276 V HA 0.426 4.546 4.120 0.001 0.000 0.314 276 V C -0.380 175.579 176.094 -0.226 0.000 1.099 276 V CA -0.951 61.168 62.300 -0.302 0.000 0.989 276 V CB 2.049 33.668 31.823 -0.339 0.000 1.040 276 V HN 0.517 nan 8.190 nan 0.000 0.434 277 D N 0.190 120.432 120.400 -0.263 0.000 2.837 277 D HA -0.140 4.501 4.640 0.001 0.000 0.230 277 D C 0.197 176.459 176.300 -0.064 0.000 1.152 277 D CA 1.029 54.920 54.000 -0.181 0.000 0.736 277 D CB -0.666 40.028 40.800 -0.178 0.000 1.084 277 D HN 0.802 nan 8.370 nan 0.000 0.429 278 Q N 0.201 119.980 119.800 -0.036 0.000 2.332 278 Q HA 0.082 4.423 4.340 0.001 0.000 0.263 278 Q C 1.785 177.927 176.000 0.237 0.000 0.979 278 Q CA 0.319 56.182 55.803 0.099 0.000 0.885 278 Q CB 0.926 29.724 28.738 0.100 0.000 1.218 278 Q HN 0.605 nan 8.270 nan 0.000 0.405 279 E N 1.125 121.463 120.200 0.230 0.000 2.057 279 E HA 0.008 4.359 4.350 0.001 0.000 0.190 279 E C -0.330 176.357 176.600 0.144 0.000 0.969 279 E CA 0.641 57.152 56.400 0.186 0.000 0.812 279 E CB 0.333 30.147 29.700 0.191 0.000 0.777 279 E HN 0.371 nan 8.360 nan 0.000 0.455 280 T N 1.079 115.765 114.554 0.220 0.000 2.991 280 T HA 0.392 4.742 4.350 0.001 0.000 0.303 280 T C -1.386 173.444 174.700 0.216 0.000 1.015 280 T CA -0.864 61.274 62.100 0.064 0.000 1.007 280 T CB 0.818 69.698 68.868 0.020 0.000 1.034 280 T HN 0.371 nan 8.240 nan 0.000 0.446 281 W N 2.119 123.446 121.300 0.046 0.000 2.594 281 W HA 0.875 5.536 4.660 0.001 0.000 0.365 281 W C -1.188 175.409 176.519 0.130 0.000 1.196 281 W CA -1.448 55.940 57.345 0.072 0.000 1.258 281 W CB 0.647 30.134 29.460 0.045 0.000 1.405 281 W HN 0.510 nan 8.180 nan 0.000 0.640 282 F N 1.990 122.052 119.950 0.187 0.000 2.539 282 F HA 0.604 5.131 4.527 0.001 0.000 0.318 282 F C -1.232 174.622 175.800 0.089 0.000 1.135 282 F CA -1.635 56.401 58.000 0.059 0.000 0.915 282 F CB 0.981 40.007 39.000 0.044 0.000 1.176 282 F HN 0.253 nan 8.300 nan 0.000 0.440 283 I N 8.434 128.667 120.570 -0.561 0.000 2.411 283 I HA 0.350 4.521 4.170 0.001 0.000 0.284 283 I C -2.342 173.389 176.117 -0.643 0.000 1.012 283 I CA -2.115 58.952 61.300 -0.388 0.000 1.119 283 I CB 1.876 39.771 38.000 -0.175 0.000 1.261 283 I HN 0.357 nan 8.210 nan 0.000 0.448 284 P HA 0.078 nan 4.420 nan 0.000 0.271 284 P C 0.271 177.490 177.300 -0.134 0.000 1.218 284 P CA -0.066 62.871 63.100 -0.272 0.000 0.780 284 P CB 0.651 32.353 31.700 0.004 0.000 0.901 285 G N 0.732 109.484 108.800 -0.080 0.000 2.224 285 G HA2 0.267 4.227 3.960 0.001 0.000 0.239 285 G HA3 0.267 4.227 3.960 0.001 0.000 0.239 285 G C 1.027 175.945 174.900 0.031 0.000 1.240 285 G CA 0.388 45.477 45.100 -0.019 0.000 0.896 285 G HN 0.913 nan 8.290 nan 0.000 0.496 286 G N -0.146 108.686 108.800 0.054 0.000 2.141 286 G HA2 0.277 4.238 3.960 0.001 0.000 0.231 286 G HA3 0.277 4.238 3.960 0.001 0.000 0.231 286 G C 0.322 175.356 174.900 0.223 0.000 0.984 286 G CA 0.691 45.895 45.100 0.173 0.000 0.660 286 G HN 2.103 nan 8.290 nan 0.000 0.525 287 A N -1.159 121.717 122.820 0.094 0.000 2.569 287 A HA 1.117 5.438 4.320 0.001 0.000 0.290 287 A C -0.075 177.526 177.584 0.028 0.000 1.136 287 A CA 0.254 52.335 52.037 0.073 0.000 0.710 287 A CB 1.359 20.382 19.000 0.039 0.000 1.303 287 A HN 2.076 nan 8.150 nan 0.000 0.413 288 A N -0.555 122.263 122.820 -0.002 0.000 2.380 288 A HA 0.932 5.253 4.320 0.001 0.000 0.315 288 A C 0.138 177.726 177.584 0.006 0.000 1.101 288 A CA -0.084 51.968 52.037 0.024 0.000 0.771 288 A CB 1.527 20.523 19.000 -0.008 0.000 1.287 288 A HN 2.148 nan 8.150 nan 0.000 0.436 289 G N -1.159 107.704 108.800 0.105 0.000 2.730 289 G HA2 0.827 4.788 3.960 0.001 0.000 0.289 289 G HA3 0.827 4.788 3.960 0.001 0.000 0.289 289 G C -0.873 174.155 174.900 0.215 0.000 1.341 289 G CA -0.117 45.070 45.100 0.145 0.000 0.932 289 G HN 1.820 nan 8.290 nan 0.000 0.481 290 A N -1.093 121.889 122.820 0.271 0.000 2.488 290 A HA 0.892 5.212 4.320 0.001 0.000 0.298 290 A C -0.455 177.317 177.584 0.314 0.000 1.044 290 A CA 0.015 52.254 52.037 0.336 0.000 0.693 290 A CB 1.549 20.786 19.000 0.394 0.000 1.272 290 A HN 2.103 nan 8.150 nan 0.000 0.402 291 A N 1.283 124.213 122.820 0.183 0.000 2.355 291 A HA 0.775 5.095 4.320 0.001 0.000 0.317 291 A C -1.271 176.410 177.584 0.162 0.000 1.094 291 A CA -0.399 51.600 52.037 -0.062 0.000 0.764 291 A CB 0.726 19.415 19.000 -0.519 0.000 1.230 291 A HN 1.426 nan 8.150 nan 0.000 0.448 292 F N 2.708 122.691 119.950 0.055 0.000 2.411 292 F HA 0.658 5.186 4.527 0.001 0.000 0.352 292 F C -1.187 174.696 175.800 0.137 0.000 1.123 292 F CA -0.617 57.481 58.000 0.164 0.000 1.044 292 F CB 1.130 40.292 39.000 0.270 0.000 1.135 292 F HN 0.582 nan 8.300 nan 0.000 0.461 293 Y N 3.654 123.824 120.300 -0.216 0.000 2.492 293 Y HA 0.490 5.041 4.550 0.001 0.000 0.346 293 Y C -0.938 174.759 175.900 -0.339 0.000 0.997 293 Y CA -1.070 56.883 58.100 -0.244 0.000 1.025 293 Y CB 1.997 40.177 38.460 -0.466 0.000 1.263 293 Y HN 0.530 nan 8.280 nan 0.000 0.454 294 T N 6.843 120.948 114.554 -0.750 0.000 2.743 294 T HA 0.380 4.730 4.350 0.001 0.000 0.292 294 T C -0.601 173.460 174.700 -1.065 0.000 0.972 294 T CA -0.289 61.443 62.100 -0.614 0.000 0.967 294 T CB -0.246 68.487 68.868 -0.225 0.000 0.926 294 T HN 0.363 nan 8.240 nan 0.000 0.459 295 F N 2.491 122.096 119.950 -0.576 0.000 2.529 295 F HA 0.133 4.660 4.527 0.001 0.000 0.365 295 F C 1.855 177.535 175.800 -0.200 0.000 1.102 295 F CA 0.243 58.028 58.000 -0.358 0.000 1.271 295 F CB 0.810 39.713 39.000 -0.162 0.000 1.120 295 F HN 0.533 nan 8.300 nan 0.000 0.579 296 Q N 0.996 120.860 119.800 0.106 0.000 2.245 296 Q HA 0.156 4.497 4.340 0.001 0.000 0.250 296 Q C -0.304 175.730 176.000 0.057 0.000 0.830 296 Q CA 0.227 56.056 55.803 0.044 0.000 0.950 296 Q CB 1.296 30.035 28.738 0.000 0.000 1.124 296 Q HN 0.597 nan 8.270 nan 0.000 0.502 297 Q N 1.304 121.227 119.800 0.205 0.000 2.375 297 Q HA 0.465 4.806 4.340 0.001 0.000 0.271 297 Q C -2.503 173.713 176.000 0.360 0.000 1.074 297 Q CA -1.834 54.044 55.803 0.125 0.000 0.808 297 Q CB 2.803 31.527 28.738 -0.024 0.000 1.327 297 Q HN -0.002 nan 8.270 nan 0.000 0.441 298 P HA 0.540 nan 4.420 nan 0.000 0.278 298 P C -0.030 177.505 177.300 0.393 0.000 1.266 298 P CA 0.218 63.519 63.100 0.336 0.000 0.807 298 P CB 1.132 33.001 31.700 0.282 0.000 1.094 299 G N -0.433 108.549 108.800 0.303 0.000 2.384 299 G HA2 -0.037 3.923 3.960 0.001 0.000 0.668 299 G HA3 -0.037 3.923 3.960 0.001 0.000 0.668 299 G C -1.131 173.911 174.900 0.236 0.000 1.280 299 G CA -0.816 44.412 45.100 0.213 0.000 0.992 299 G HN 0.479 nan 8.290 nan 0.000 0.512 300 I N 0.893 121.532 120.570 0.116 0.000 2.416 300 I HA 0.388 4.558 4.170 0.001 0.000 0.288 300 I C -0.289 175.896 176.117 0.113 0.000 1.051 300 I CA -0.321 61.051 61.300 0.121 0.000 1.375 300 I CB 0.516 38.492 38.000 -0.039 0.000 1.407 300 I HN 0.365 nan 8.210 nan 0.000 0.516 301 Y N 4.300 124.714 120.300 0.190 0.000 2.420 301 Y HA 0.624 5.175 4.550 0.001 0.000 0.334 301 Y C 0.389 176.469 175.900 0.300 0.000 1.094 301 Y CA -1.060 57.199 58.100 0.265 0.000 1.126 301 Y CB 1.726 40.411 38.460 0.376 0.000 1.217 301 Y HN 0.556 nan 8.280 nan 0.000 0.462 302 A N 2.843 125.931 122.820 0.447 0.000 2.260 302 A HA 0.465 4.785 4.320 0.001 0.000 0.314 302 A C -1.794 176.102 177.584 0.520 0.000 1.257 302 A CA -0.529 51.810 52.037 0.504 0.000 0.871 302 A CB -0.129 19.135 19.000 0.442 0.000 1.166 302 A HN 0.707 nan 8.150 nan 0.000 0.522 303 Y N 3.770 124.317 120.300 0.410 0.000 2.353 303 Y HA 0.507 5.057 4.550 0.001 0.000 0.340 303 Y C -0.153 175.927 175.900 0.300 0.000 0.972 303 Y CA -0.419 57.878 58.100 0.328 0.000 1.157 303 Y CB 1.241 39.934 38.460 0.388 0.000 1.157 303 Y HN 0.784 nan 8.280 nan 0.000 0.495 304 V N 3.390 123.218 119.914 -0.143 0.000 3.078 304 V HA 0.514 4.634 4.120 0.001 0.000 0.311 304 V C -0.886 175.111 176.094 -0.161 0.000 1.138 304 V CA -1.263 60.985 62.300 -0.087 0.000 1.007 304 V CB 1.953 33.636 31.823 -0.233 0.000 1.045 304 V HN 0.818 nan 8.190 nan 0.000 0.432 305 N N 1.782 120.441 118.700 -0.069 0.000 2.420 305 N HA 0.097 4.837 4.740 0.001 0.000 0.262 305 N C 0.393 175.811 175.510 -0.153 0.000 1.144 305 N CA 0.131 53.115 53.050 -0.110 0.000 0.952 305 N CB 0.250 38.678 38.487 -0.100 0.000 1.081 305 N HN 0.963 nan 8.380 nan 0.000 0.480 306 H N 3.207 122.169 119.070 -0.181 0.000 2.607 306 H HA 0.035 4.592 4.556 0.001 0.000 0.288 306 H C -0.289 174.981 175.328 -0.096 0.000 1.058 306 H CA 0.059 56.015 56.048 -0.152 0.000 1.178 306 H CB -0.128 29.519 29.762 -0.191 0.000 1.340 306 H HN 0.523 nan 8.280 nan 0.000 0.591 307 N N 1.516 120.219 118.700 0.004 0.000 2.415 307 N HA -0.024 4.717 4.740 0.001 0.000 0.250 307 N C 1.154 176.610 175.510 -0.090 0.000 1.127 307 N CA -0.140 52.905 53.050 -0.008 0.000 0.945 307 N CB 0.336 38.818 38.487 -0.008 0.000 1.196 307 N HN 0.368 nan 8.380 nan 0.000 0.499 308 L N 3.701 124.874 121.223 -0.084 0.000 2.265 308 L HA -0.123 4.218 4.340 0.001 0.000 0.215 308 L C 1.902 178.792 176.870 0.033 0.000 1.117 308 L CA 0.761 55.574 54.840 -0.046 0.000 0.782 308 L CB -0.138 41.933 42.059 0.021 0.000 0.914 308 L HN 0.573 nan 8.230 nan 0.000 0.441 309 I N -0.194 120.374 120.570 -0.003 0.000 2.202 309 I HA -0.259 3.912 4.170 0.001 0.000 0.242 309 I C 2.415 178.492 176.117 -0.066 0.000 1.091 309 I CA 1.351 62.645 61.300 -0.011 0.000 1.368 309 I CB -0.355 37.637 38.000 -0.014 0.000 1.058 309 I HN 0.238 nan 8.210 nan 0.000 0.410 310 E N 1.033 121.173 120.200 -0.101 0.000 2.118 310 E HA -0.233 4.117 4.350 0.001 0.000 0.195 310 E C 2.311 178.758 176.600 -0.255 0.000 0.992 310 E CA 1.388 57.694 56.400 -0.156 0.000 0.804 310 E CB -0.181 29.435 29.700 -0.140 0.000 0.741 310 E HN 0.556 nan 8.360 nan 0.000 0.458 311 A N 0.391 123.012 122.820 -0.331 0.000 1.854 311 A HA -0.067 4.254 4.320 0.001 0.000 0.214 311 A C 1.700 178.908 177.584 -0.626 0.000 1.192 311 A CA 0.998 52.674 52.037 -0.602 0.000 0.611 311 A CB -0.428 18.053 19.000 -0.864 0.000 0.832 311 A HN 0.196 nan 8.150 nan 0.000 0.442 312 F N -1.104 118.770 119.950 -0.126 0.000 2.731 312 F HA 0.197 4.724 4.527 0.001 0.000 0.298 312 F C 2.219 177.971 175.800 -0.081 0.000 1.106 312 F CA 0.294 58.239 58.000 -0.092 0.000 1.329 312 F CB 0.549 39.502 39.000 -0.078 0.000 1.100 312 F HN 0.114 nan 8.300 nan 0.000 0.592 313 E N -0.084 120.137 120.200 0.036 0.000 2.290 313 E HA 0.215 4.565 4.350 0.001 0.000 0.199 313 E C 2.020 178.581 176.600 -0.065 0.000 0.912 313 E CA 0.600 56.998 56.400 -0.004 0.000 0.924 313 E CB 0.211 29.905 29.700 -0.009 0.000 0.901 313 E HN 0.344 nan 8.360 nan 0.000 0.487 314 L N -0.935 120.221 121.223 -0.112 0.000 2.554 314 L HA 0.307 4.648 4.340 0.001 0.000 0.225 314 L C 1.277 178.056 176.870 -0.151 0.000 1.104 314 L CA 0.657 55.409 54.840 -0.147 0.000 0.866 314 L CB 0.452 42.417 42.059 -0.155 0.000 1.047 314 L HN 0.252 nan 8.230 nan 0.000 0.468 315 G N 0.105 108.785 108.800 -0.201 0.000 2.205 315 G HA2 -0.178 3.782 3.960 0.001 0.000 0.180 315 G HA3 -0.178 3.782 3.960 0.001 0.000 0.180 315 G C 0.454 175.085 174.900 -0.449 0.000 1.004 315 G CA -0.136 44.822 45.100 -0.236 0.000 0.670 315 G HN 0.299 nan 8.290 nan 0.000 0.496 316 A N 0.250 122.718 122.820 -0.586 0.000 3.118 316 A HA 0.828 5.149 4.320 0.001 0.000 0.256 316 A C 0.732 177.742 177.584 -0.956 0.000 1.667 316 A CA 1.188 52.596 52.037 -1.048 0.000 1.338 316 A CB -0.680 17.862 19.000 -0.762 0.000 1.127 316 A HN 2.006 nan 8.150 nan 0.000 0.634 317 A N 0.369 122.784 122.820 -0.674 0.000 2.398 317 A HA 0.825 5.146 4.320 0.001 0.000 0.301 317 A C -0.174 177.448 177.584 0.064 0.000 1.041 317 A CA 0.164 52.061 52.037 -0.233 0.000 0.711 317 A CB 1.153 19.915 19.000 -0.396 0.000 1.240 317 A HN 1.618 nan 8.150 nan 0.000 0.420 318 A N 1.661 124.681 122.820 0.333 0.000 2.386 318 A HA 0.864 5.184 4.320 0.001 0.000 0.308 318 A C -0.707 177.020 177.584 0.240 0.000 1.128 318 A CA -0.568 51.587 52.037 0.198 0.000 0.789 318 A CB 0.899 20.037 19.000 0.230 0.000 1.325 318 A HN 0.957 nan 8.150 nan 0.000 0.437 319 H N -0.853 118.260 119.070 0.071 0.000 2.524 319 H HA 0.548 5.104 4.556 0.001 0.000 0.353 319 H C -1.605 173.683 175.328 -0.067 0.000 1.136 319 H CA -0.404 55.709 56.048 0.108 0.000 1.193 319 H CB 1.797 31.615 29.762 0.093 0.000 1.558 319 H HN 0.521 nan 8.280 nan 0.000 0.515 320 F N 1.645 121.727 119.950 0.221 0.000 2.436 320 F HA 0.317 4.845 4.527 0.001 0.000 0.340 320 F C 0.205 176.066 175.800 0.101 0.000 1.113 320 F CA -0.732 57.306 58.000 0.063 0.000 1.022 320 F CB 1.378 40.383 39.000 0.009 0.000 1.128 320 F HN 0.229 nan 8.300 nan 0.000 0.466 321 K N 3.488 123.981 120.400 0.155 0.000 2.293 321 K HA 0.566 4.887 4.320 0.001 0.000 0.267 321 K C -1.302 175.337 176.600 0.066 0.000 1.010 321 K CA -0.568 55.795 56.287 0.126 0.000 0.875 321 K CB 1.889 34.436 32.500 0.079 0.000 1.106 321 K HN 0.321 nan 8.250 nan 0.000 0.450 322 V N 2.877 122.845 119.914 0.089 0.000 2.448 322 V HA 0.236 4.357 4.120 0.001 0.000 0.295 322 V C 0.404 176.542 176.094 0.073 0.000 1.025 322 V CA -0.855 61.435 62.300 -0.016 0.000 0.859 322 V CB 1.561 33.312 31.823 -0.119 0.000 0.988 322 V HN 0.872 nan 8.190 nan 0.000 0.431 323 T N 1.379 115.958 114.554 0.043 0.000 2.902 323 T HA 0.910 5.261 4.350 0.001 0.000 0.280 323 T C 0.258 175.008 174.700 0.084 0.000 0.992 323 T CA 0.173 62.315 62.100 0.070 0.000 1.015 323 T CB 1.757 70.657 68.868 0.054 0.000 1.044 323 T HN 1.794 nan 8.240 nan 0.000 0.520 324 G N 0.241 109.099 108.800 0.096 0.000 2.347 324 G HA2 0.181 4.141 3.960 0.001 0.000 0.341 324 G HA3 0.181 4.141 3.960 0.001 0.000 0.341 324 G C -1.338 173.640 174.900 0.129 0.000 1.287 324 G CA -0.643 44.517 45.100 0.099 0.000 0.984 324 G HN 1.023 nan 8.290 nan 0.000 0.526 325 E N -0.010 120.260 120.200 0.117 0.000 2.227 325 E HA 0.371 4.722 4.350 0.001 0.000 0.282 325 E C 0.143 176.850 176.600 0.178 0.000 1.015 325 E CA -0.924 55.561 56.400 0.141 0.000 0.823 325 E CB 0.690 30.448 29.700 0.096 0.000 1.081 325 E HN 0.584 nan 8.360 nan 0.000 0.396 326 W N 5.311 126.645 121.300 0.057 0.000 2.210 326 W HA 0.064 4.725 4.660 0.001 0.000 0.330 326 W C -0.547 176.005 176.519 0.056 0.000 1.334 326 W CA -0.131 57.250 57.345 0.060 0.000 1.227 326 W CB 0.771 30.260 29.460 0.048 0.000 1.178 326 W HN 0.515 nan 8.180 nan 0.000 0.560 327 N N 4.592 122.859 118.700 -0.722 0.000 2.546 327 N HA 0.026 4.766 4.740 0.001 0.000 0.238 327 N C 0.325 175.568 175.510 -0.445 0.000 0.984 327 N CA -0.028 52.760 53.050 -0.437 0.000 0.935 327 N CB 0.558 38.836 38.487 -0.349 0.000 1.122 327 N HN 0.387 nan 8.380 nan 0.000 0.510 328 D N 1.551 121.929 120.400 -0.036 0.000 2.317 328 D HA -0.129 4.512 4.640 0.001 0.000 0.211 328 D C 0.750 177.088 176.300 0.064 0.000 0.966 328 D CA 0.624 54.713 54.000 0.148 0.000 0.876 328 D CB 0.496 41.428 40.800 0.220 0.000 0.927 328 D HN 0.633 nan 8.370 nan 0.000 0.519 329 D N 0.738 121.136 120.400 -0.003 0.000 2.097 329 D HA -0.081 4.559 4.640 0.001 0.000 0.197 329 D C 2.315 178.606 176.300 -0.016 0.000 0.984 329 D CA 0.656 54.655 54.000 -0.002 0.000 0.826 329 D CB -0.074 40.718 40.800 -0.013 0.000 0.973 329 D HN 0.116 nan 8.370 nan 0.000 0.460 330 L N -1.037 120.143 121.223 -0.072 0.000 2.046 330 L HA 0.012 4.353 4.340 0.001 0.000 0.208 330 L C 1.264 178.125 176.870 -0.016 0.000 1.077 330 L CA 0.636 55.435 54.840 -0.068 0.000 0.747 330 L CB -0.162 41.816 42.059 -0.136 0.000 0.896 330 L HN 0.203 nan 8.230 nan 0.000 0.432 331 M N -1.330 118.270 119.600 -0.000 0.000 2.325 331 M HA 0.313 4.793 4.480 0.001 0.000 0.285 331 M C -1.403 175.116 176.300 0.365 0.000 1.119 331 M CA -0.104 55.300 55.300 0.174 0.000 0.959 331 M CB 2.367 35.114 32.600 0.245 0.000 1.737 331 M HN -0.247 nan 8.290 nan 0.000 0.486 332 T N 1.448 116.169 114.554 0.279 0.000 2.923 332 T HA 0.401 4.752 4.350 0.001 0.000 0.311 332 T C -1.408 173.379 174.700 0.146 0.000 1.183 332 T CA -0.362 61.898 62.100 0.267 0.000 1.020 332 T CB 1.932 70.924 68.868 0.207 0.000 1.165 332 T HN 0.647 nan 8.240 nan 0.000 0.482 333 S N 3.075 118.826 115.700 0.085 0.000 2.494 333 S HA 0.266 4.737 4.470 0.001 0.000 0.312 333 S C 1.440 176.058 174.600 0.030 0.000 1.121 333 S CA -0.651 57.569 58.200 0.032 0.000 1.068 333 S CB -0.272 62.915 63.200 -0.021 0.000 1.141 333 S HN 0.535 nan 8.310 nan 0.000 0.527 334 V N 5.040 124.976 119.914 0.036 0.000 2.358 334 V HA 0.040 4.160 4.120 0.001 0.000 0.246 334 V C 0.735 176.838 176.094 0.016 0.000 1.047 334 V CA 1.143 63.461 62.300 0.030 0.000 1.035 334 V CB -0.413 31.429 31.823 0.032 0.000 0.658 334 V HN 0.733 nan 8.190 nan 0.000 0.452 335 L N 0.315 121.545 121.223 0.011 0.000 2.415 335 L HA 0.773 5.113 4.340 0.001 0.000 0.268 335 L C 0.014 176.882 176.870 -0.004 0.000 0.984 335 L CA -0.584 54.258 54.840 0.003 0.000 0.853 335 L CB 0.835 42.897 42.059 0.004 0.000 1.215 335 L HN 0.058 nan 8.230 nan 0.000 0.419 336 A N 5.706 128.519 122.820 -0.012 0.000 2.448 336 A HA 0.526 4.847 4.320 0.001 0.000 0.239 336 A C -2.174 175.399 177.584 -0.018 0.000 1.080 336 A CA -0.746 51.277 52.037 -0.022 0.000 0.779 336 A CB -0.840 18.142 19.000 -0.032 0.000 1.026 336 A HN 0.680 nan 8.150 nan 0.000 0.499 337 P HA 0.129 nan 4.420 nan 0.000 0.260 337 P C -0.339 176.951 177.300 -0.017 0.000 1.172 337 P CA 0.901 63.990 63.100 -0.019 0.000 0.760 337 P CB 0.336 32.022 31.700 -0.023 0.000 0.773 338 S N 1.217 116.909 115.700 -0.013 0.000 2.587 338 S HA 0.676 5.146 4.470 0.001 0.000 0.269 338 S C 0.135 174.730 174.600 -0.009 0.000 1.154 338 S CA -0.678 57.516 58.200 -0.011 0.000 0.824 338 S CB 0.846 64.040 63.200 -0.010 0.000 1.118 338 S HN 0.507 nan 8.310 nan 0.000 0.462 339 G N 0.000 108.795 108.800 -0.008 0.000 5.446 339 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 339 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925