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 2e86_1_A DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA 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 0.000 177.601 177.584 0.028 0.000 1.274 4 A CA 0.000 52.061 52.037 0.040 0.000 0.836 4 A CB 0.000 19.036 19.000 0.060 0.000 0.831 5 T N -0.267 114.296 114.554 0.015 0.000 2.766 5 T HA 0.555 4.907 4.350 0.003 0.000 0.295 5 T C 1.562 176.260 174.700 -0.003 0.000 1.024 5 T CA 0.468 62.571 62.100 0.006 0.000 1.018 5 T CB 1.033 69.901 68.868 0.001 0.000 1.002 5 T HN 2.059 nan 8.240 nan 0.000 0.532 6 A N 1.154 123.969 122.820 -0.009 0.000 1.908 6 A HA 0.130 4.452 4.320 0.003 0.000 0.218 6 A C 2.685 180.250 177.584 -0.032 0.000 1.181 6 A CA 2.010 54.035 52.037 -0.021 0.000 0.627 6 A CB -1.597 17.393 19.000 -0.017 0.000 0.818 6 A HN 1.282 nan 8.150 nan 0.000 0.445 7 A N -0.463 122.342 122.820 -0.025 0.000 1.930 7 A HA -0.140 4.182 4.320 0.003 0.000 0.217 7 A C 1.904 179.468 177.584 -0.033 0.000 1.175 7 A CA 1.638 53.658 52.037 -0.029 0.000 0.627 7 A CB -0.479 18.509 19.000 -0.021 0.000 0.815 7 A HN 0.638 nan 8.150 nan 0.000 0.443 8 E N -0.291 119.894 120.200 -0.025 0.000 2.077 8 E HA -0.144 4.208 4.350 0.003 0.000 0.193 8 E C 1.820 178.396 176.600 -0.039 0.000 0.989 8 E CA 1.285 57.672 56.400 -0.021 0.000 0.800 8 E CB -0.268 29.430 29.700 -0.003 0.000 0.746 8 E HN 0.720 nan 8.360 nan 0.000 0.452 9 I N 0.926 121.461 120.570 -0.059 0.000 2.252 9 I HA -0.238 3.934 4.170 0.003 0.000 0.245 9 I C 2.482 178.495 176.117 -0.172 0.000 1.102 9 I CA 0.953 62.169 61.300 -0.140 0.000 1.385 9 I CB -0.273 37.628 38.000 -0.164 0.000 1.064 9 I HN 0.072 nan 8.210 nan 0.000 0.414 10 A N 0.640 123.388 122.820 -0.119 0.000 2.019 10 A HA -0.058 4.264 4.320 0.003 0.000 0.219 10 A C 2.398 179.928 177.584 -0.089 0.000 1.164 10 A CA 1.665 53.638 52.037 -0.106 0.000 0.644 10 A CB -0.635 18.320 19.000 -0.075 0.000 0.805 10 A HN 0.437 nan 8.150 nan 0.000 0.449 11 A N -0.734 122.043 122.820 -0.072 0.000 2.169 11 A HA 0.391 4.713 4.320 0.003 0.000 0.212 11 A C 0.903 178.454 177.584 -0.056 0.000 1.153 11 A CA -0.199 51.805 52.037 -0.055 0.000 0.756 11 A CB -0.379 18.597 19.000 -0.039 0.000 0.813 11 A HN 0.437 nan 8.150 nan 0.000 0.471 12 L N 1.780 122.959 121.223 -0.073 0.000 2.485 12 L HA 0.160 4.502 4.340 0.003 0.000 0.275 12 L C -1.888 174.943 176.870 -0.065 0.000 1.207 12 L CA -1.569 53.234 54.840 -0.062 0.000 0.855 12 L CB 0.167 42.181 42.059 -0.075 0.000 1.114 12 L HN 0.158 nan 8.230 nan 0.000 0.485 13 P HA 0.150 nan 4.420 nan 0.000 0.271 13 P C -0.949 176.314 177.300 -0.063 0.000 1.216 13 P CA -0.361 62.709 63.100 -0.050 0.000 0.776 13 P CB 0.732 32.409 31.700 -0.039 0.000 0.881 14 R N 1.471 121.928 120.500 -0.072 0.000 2.346 14 R HA 0.434 4.776 4.340 0.003 0.000 0.311 14 R C 0.039 176.284 176.300 -0.091 0.000 0.983 14 R CA -0.359 55.689 56.100 -0.088 0.000 0.880 14 R CB 1.046 31.292 30.300 -0.090 0.000 1.100 14 R HN 0.460 nan 8.270 nan 0.000 0.453 15 Q N 2.525 122.254 119.800 -0.118 0.000 2.292 15 Q HA 0.310 4.652 4.340 0.003 0.000 0.270 15 Q C -1.132 174.744 176.000 -0.206 0.000 1.024 15 Q CA -0.725 54.999 55.803 -0.132 0.000 0.768 15 Q CB 1.385 30.058 28.738 -0.109 0.000 1.250 15 Q HN 0.414 nan 8.270 nan 0.000 0.447 16 K N 1.997 122.288 120.400 -0.183 0.000 2.249 16 K HA 0.440 4.762 4.320 0.003 0.000 0.280 16 K C -0.902 175.546 176.600 -0.254 0.000 1.033 16 K CA -0.375 55.776 56.287 -0.226 0.000 0.946 16 K CB 1.557 33.974 32.500 -0.139 0.000 1.005 16 K HN 0.307 nan 8.250 nan 0.000 0.469 17 V N 3.030 122.709 119.914 -0.391 0.000 2.540 17 V HA 0.156 4.278 4.120 0.003 0.000 0.302 17 V C -0.385 175.600 176.094 -0.182 0.000 1.035 17 V CA -0.932 61.161 62.300 -0.345 0.000 0.873 17 V CB 1.748 33.208 31.823 -0.605 0.000 0.992 17 V HN 0.725 nan 8.190 nan 0.000 0.428 18 E N 4.176 124.333 120.200 -0.071 0.000 2.194 18 E HA 0.415 4.767 4.350 0.003 0.000 0.284 18 E C -0.800 175.850 176.600 0.083 0.000 1.035 18 E CA -0.303 56.108 56.400 0.019 0.000 0.836 18 E CB 1.315 31.034 29.700 0.032 0.000 1.070 18 E HN 0.461 nan 8.360 nan 0.000 0.401 19 L N 3.045 124.348 121.223 0.133 0.000 2.436 19 L HA 0.298 4.640 4.340 0.003 0.000 0.265 19 L C 0.157 177.143 176.870 0.194 0.000 1.168 19 L CA -0.546 54.413 54.840 0.198 0.000 0.815 19 L CB 0.739 42.913 42.059 0.192 0.000 1.109 19 L HN 0.356 nan 8.230 nan 0.000 0.462 20 V N -2.259 117.799 119.914 0.241 0.000 2.960 20 V HA 0.537 4.658 4.120 0.003 0.000 0.315 20 V C -0.800 175.428 176.094 0.225 0.000 1.087 20 V CA -1.089 61.335 62.300 0.206 0.000 0.982 20 V CB 1.976 33.922 31.823 0.205 0.000 1.039 20 V HN 0.525 nan 8.190 nan 0.000 0.437 21 D N 2.804 123.330 120.400 0.210 0.000 2.345 21 D HA 0.418 5.060 4.640 0.003 0.000 0.247 21 D C -2.546 173.918 176.300 0.274 0.000 1.108 21 D CA -1.238 52.891 54.000 0.215 0.000 0.894 21 D CB 1.151 42.055 40.800 0.174 0.000 1.203 21 D HN 0.497 nan 8.370 nan 0.000 0.430 22 P HA 0.059 nan 4.420 nan 0.000 0.268 22 P C -1.864 175.479 177.300 0.072 0.000 1.208 22 P CA -0.887 62.295 63.100 0.136 0.000 0.777 22 P CB 0.132 31.845 31.700 0.021 0.000 0.875 23 P HA 0.059 nan 4.420 nan 0.000 0.249 23 P C -0.260 176.975 177.300 -0.109 0.000 1.229 23 P CA 0.333 63.317 63.100 -0.192 0.000 0.788 23 P CB 0.082 31.555 31.700 -0.377 0.000 1.072 24 F N 0.004 120.054 119.950 0.167 0.000 2.378 24 F HA 0.285 4.813 4.527 0.003 0.000 0.319 24 F C 1.094 176.965 175.800 0.117 0.000 1.155 24 F CA -0.532 57.544 58.000 0.127 0.000 1.157 24 F CB 0.451 39.514 39.000 0.104 0.000 1.252 24 F HN -0.364 nan 8.300 nan 0.000 0.550 25 V N 0.303 120.377 119.914 0.267 0.000 2.789 25 V HA 0.217 4.339 4.120 0.003 0.000 0.311 25 V C -0.045 176.154 176.094 0.174 0.000 1.073 25 V CA -1.097 61.291 62.300 0.146 0.000 0.921 25 V CB 1.566 33.412 31.823 0.037 0.000 1.009 25 V HN 0.827 nan 8.190 nan 0.000 0.426 26 H N 2.700 121.903 119.070 0.222 0.000 2.801 26 H HA 0.503 5.061 4.556 0.003 0.000 0.377 26 H C 0.227 175.735 175.328 0.300 0.000 1.304 26 H CA -0.027 56.157 56.048 0.227 0.000 1.451 26 H CB 0.958 30.855 29.762 0.226 0.000 1.474 26 H HN 0.786 nan 8.280 nan 0.000 0.620 27 A N 2.807 125.886 122.820 0.432 0.000 2.524 27 A HA 0.168 4.490 4.320 0.003 0.000 0.250 27 A C 0.084 177.924 177.584 0.427 0.000 1.078 27 A CA 0.297 52.512 52.037 0.297 0.000 0.761 27 A CB -0.552 18.561 19.000 0.188 0.000 1.012 27 A HN 1.005 nan 8.150 nan 0.000 0.500 28 H N -0.047 119.109 119.070 0.143 0.000 2.981 28 H HA 0.680 5.238 4.556 0.004 0.000 0.327 28 H C -1.367 174.027 175.328 0.110 0.000 1.342 28 H CA -0.278 55.860 56.048 0.151 0.000 1.123 28 H CB 0.928 30.752 29.762 0.103 0.000 1.851 28 H HN 0.540 nan 8.280 nan 0.000 0.531 29 S N -0.208 115.609 115.700 0.195 0.000 2.501 29 S HA 0.183 4.655 4.470 0.003 0.000 0.301 29 S C 0.793 175.540 174.600 0.245 0.000 1.096 29 S CA -0.486 57.764 58.200 0.083 0.000 1.063 29 S CB 1.821 65.052 63.200 0.052 0.000 1.042 29 S HN 0.687 nan 8.310 nan 0.000 0.494 30 Q N 1.755 121.593 119.800 0.063 0.000 2.016 30 Q HA 0.031 4.372 4.340 0.003 0.000 0.200 30 Q C 0.185 176.299 176.000 0.191 0.000 0.978 30 Q CA 1.057 56.908 55.803 0.080 0.000 0.833 30 Q CB -0.046 28.556 28.738 -0.227 0.000 0.895 30 Q HN 0.562 nan 8.270 nan 0.000 0.427 31 V N 1.708 121.643 119.914 0.034 0.000 2.530 31 V HA 0.229 4.351 4.120 0.003 0.000 0.282 31 V C 0.077 176.065 176.094 -0.177 0.000 1.048 31 V CA -0.597 61.686 62.300 -0.028 0.000 0.997 31 V CB 0.918 32.706 31.823 -0.059 0.000 0.987 31 V HN 0.278 nan 8.190 nan 0.000 0.477 32 A N 4.593 127.152 122.820 -0.435 0.000 2.540 32 A HA 0.196 4.518 4.320 0.003 0.000 0.239 32 A C 0.342 177.746 177.584 -0.300 0.000 1.061 32 A CA -0.022 51.581 52.037 -0.722 0.000 0.758 32 A CB -0.126 18.525 19.000 -0.582 0.000 0.991 32 A HN 0.885 nan 8.150 nan 0.000 0.502 33 E N 1.530 121.593 120.200 -0.228 0.000 2.055 33 E HA 0.480 4.832 4.350 0.003 0.000 0.274 33 E C 0.720 177.268 176.600 -0.087 0.000 0.949 33 E CA 0.502 56.835 56.400 -0.112 0.000 0.775 33 E CB 0.929 30.590 29.700 -0.064 0.000 1.097 33 E HN 1.334 nan 8.360 nan 0.000 0.404 34 G N 2.461 111.218 108.800 -0.072 0.000 2.741 34 G HA2 -0.189 3.773 3.960 0.003 0.000 0.222 34 G HA3 -0.189 3.773 3.960 0.003 0.000 0.222 34 G C 0.357 175.227 174.900 -0.051 0.000 1.364 34 G CA -0.769 44.300 45.100 -0.051 0.000 0.866 34 G HN 0.705 nan 8.290 nan 0.000 0.555 35 G N -0.215 108.567 108.800 -0.031 0.000 2.588 35 G HA2 0.651 4.613 3.960 0.003 0.000 0.278 35 G HA3 0.651 4.613 3.960 0.003 0.000 0.278 35 G C -2.110 172.787 174.900 -0.005 0.000 1.307 35 G CA -0.197 44.892 45.100 -0.018 0.000 1.016 35 G HN 0.711 nan 8.290 nan 0.000 0.503 36 P HA 0.160 nan 4.420 nan 0.000 0.265 36 P C -0.474 176.863 177.300 0.061 0.000 1.187 36 P CA 0.545 63.676 63.100 0.051 0.000 0.766 36 P CB 0.495 32.247 31.700 0.086 0.000 0.820 37 K N 0.866 121.310 120.400 0.074 0.000 2.443 37 K HA 0.520 4.842 4.320 0.003 0.000 0.251 37 K C -1.174 175.472 176.600 0.078 0.000 0.972 37 K CA -1.130 55.183 56.287 0.044 0.000 0.833 37 K CB 2.023 34.527 32.500 0.007 0.000 1.317 37 K HN 0.002 nan 8.250 nan 0.000 0.441 38 V N 2.645 122.560 119.914 0.002 0.000 2.353 38 V HA 0.127 4.249 4.120 0.003 0.000 0.264 38 V C -0.312 175.729 176.094 -0.090 0.000 1.049 38 V CA -0.726 61.556 62.300 -0.030 0.000 0.896 38 V CB 0.917 32.668 31.823 -0.120 0.000 1.025 38 V HN 0.417 nan 8.190 nan 0.000 0.475 39 V N 5.416 125.266 119.914 -0.107 0.000 2.406 39 V HA 0.295 4.417 4.120 0.003 0.000 0.272 39 V C 0.313 176.191 176.094 -0.359 0.000 1.043 39 V CA -0.527 61.631 62.300 -0.237 0.000 0.915 39 V CB 0.996 32.712 31.823 -0.178 0.000 0.988 39 V HN 0.872 nan 8.190 nan 0.000 0.466 40 E N 4.610 124.535 120.200 -0.459 0.000 2.156 40 E HA 0.604 4.956 4.350 0.003 0.000 0.279 40 E C -1.307 174.949 176.600 -0.573 0.000 0.965 40 E CA -0.225 55.958 56.400 -0.362 0.000 0.789 40 E CB 1.559 31.133 29.700 -0.211 0.000 1.098 40 E HN 0.548 nan 8.360 nan 0.000 0.397 41 F N 0.560 120.464 119.950 -0.077 0.000 2.577 41 F HA 0.448 4.977 4.527 0.003 0.000 0.318 41 F C 0.219 176.001 175.800 -0.030 0.000 1.065 41 F CA -0.760 57.201 58.000 -0.064 0.000 0.929 41 F CB 2.402 41.361 39.000 -0.068 0.000 1.237 41 F HN 0.163 nan 8.300 nan 0.000 0.468 42 T N 3.484 118.148 114.554 0.184 0.000 2.848 42 T HA 0.643 4.995 4.350 0.003 0.000 0.285 42 T C -0.636 174.139 174.700 0.125 0.000 0.995 42 T CA -0.659 61.514 62.100 0.122 0.000 0.970 42 T CB 1.211 70.124 68.868 0.075 0.000 0.976 42 T HN 0.396 nan 8.240 nan 0.000 0.441 43 M N 2.843 122.512 119.600 0.116 0.000 2.327 43 M HA 0.475 4.957 4.480 0.003 0.000 0.298 43 M C -1.036 175.342 176.300 0.130 0.000 1.065 43 M CA -1.009 54.369 55.300 0.129 0.000 0.916 43 M CB 2.467 35.152 32.600 0.141 0.000 1.630 43 M HN 0.242 nan 8.290 nan 0.000 0.442 44 V N 4.237 124.217 119.914 0.110 0.000 2.439 44 V HA 0.424 4.546 4.120 0.003 0.000 0.282 44 V C 0.045 176.178 176.094 0.065 0.000 1.039 44 V CA -0.582 61.767 62.300 0.081 0.000 0.913 44 V CB 1.484 33.343 31.823 0.060 0.000 0.983 44 V HN 0.690 nan 8.190 nan 0.000 0.460 45 I N 4.436 125.015 120.570 0.015 0.000 2.441 45 I HA 0.287 4.459 4.170 0.003 0.000 0.287 45 I C 0.381 176.440 176.117 -0.096 0.000 1.049 45 I CA 0.164 61.397 61.300 -0.112 0.000 1.381 45 I CB 0.611 38.448 38.000 -0.271 0.000 1.409 45 I HN 0.640 nan 8.210 nan 0.000 0.523 46 E N 6.135 126.268 120.200 -0.112 0.000 2.165 46 E HA 0.307 4.659 4.350 0.003 0.000 0.266 46 E C -1.100 175.443 176.600 -0.094 0.000 0.889 46 E CA -0.634 55.726 56.400 -0.067 0.000 0.756 46 E CB 1.560 31.243 29.700 -0.029 0.000 1.131 46 E HN 0.502 nan 8.360 nan 0.000 0.411 47 E N 3.838 124.009 120.200 -0.049 0.000 2.130 47 E HA 0.209 4.561 4.350 0.003 0.000 0.284 47 E C -0.597 176.004 176.600 0.001 0.000 1.018 47 E CA -0.295 56.091 56.400 -0.023 0.000 0.817 47 E CB 0.770 30.491 29.700 0.035 0.000 1.078 47 E HN 0.339 nan 8.360 nan 0.000 0.396 48 K N 1.590 121.979 120.400 -0.019 0.000 2.568 48 K HA 0.391 4.713 4.320 0.003 0.000 0.273 48 K C -1.017 175.517 176.600 -0.110 0.000 0.951 48 K CA -1.083 55.181 56.287 -0.039 0.000 0.854 48 K CB 1.536 34.013 32.500 -0.039 0.000 1.424 48 K HN 0.031 nan 8.250 nan 0.000 0.427 49 K N 2.535 122.827 120.400 -0.179 0.000 2.379 49 K HA 0.259 4.581 4.320 0.003 0.000 0.284 49 K C 0.021 176.506 176.600 -0.193 0.000 1.044 49 K CA -0.259 55.853 56.287 -0.292 0.000 0.974 49 K CB 0.237 32.543 32.500 -0.324 0.000 0.962 49 K HN 0.601 nan 8.250 nan 0.000 0.474 50 I N -1.002 119.439 120.570 -0.214 0.000 2.740 50 I HA 0.447 4.619 4.170 0.003 0.000 0.303 50 I C -0.571 175.416 176.117 -0.216 0.000 1.044 50 I CA -1.337 59.856 61.300 -0.178 0.000 1.064 50 I CB 1.866 39.776 38.000 -0.149 0.000 1.249 50 I HN 0.067 nan 8.210 nan 0.000 0.433 51 V N 5.302 125.113 119.914 -0.172 0.000 2.407 51 V HA 0.282 4.404 4.120 0.003 0.000 0.278 51 V C 0.903 176.881 176.094 -0.194 0.000 1.037 51 V CA -0.299 61.893 62.300 -0.180 0.000 0.900 51 V CB 1.353 33.104 31.823 -0.119 0.000 0.983 51 V HN 0.843 nan 8.190 nan 0.000 0.459 52 I N 0.292 120.699 120.570 -0.271 0.000 4.139 52 I HA 0.438 4.610 4.170 0.003 0.000 0.335 52 I C 0.228 176.241 176.117 -0.173 0.000 1.327 52 I CA -0.058 61.078 61.300 -0.273 0.000 1.112 52 I CB 0.616 38.307 38.000 -0.515 0.000 1.058 52 I HN 0.661 nan 8.210 nan 0.000 0.396 53 D N -0.152 120.166 120.400 -0.137 0.000 2.744 53 D HA 0.127 4.768 4.640 0.003 0.000 0.304 53 D C 0.019 176.304 176.300 -0.026 0.000 1.179 53 D CA -0.205 53.774 54.000 -0.035 0.000 1.024 53 D CB 0.308 41.143 40.800 0.059 0.000 1.453 53 D HN 0.035 nan 8.370 nan 0.000 0.529 54 D N -1.101 119.301 120.400 0.003 0.000 2.363 54 D HA 0.116 4.758 4.640 0.003 0.000 0.226 54 D C 1.016 177.323 176.300 0.012 0.000 1.020 54 D CA 0.460 54.462 54.000 0.004 0.000 0.892 54 D CB -0.296 40.510 40.800 0.010 0.000 0.900 54 D HN 0.428 nan 8.370 nan 0.000 0.531 55 A N -0.293 122.542 122.820 0.025 0.000 2.465 55 A HA 0.612 4.934 4.320 0.003 0.000 0.255 55 A C 1.721 179.320 177.584 0.024 0.000 1.274 55 A CA 0.104 52.166 52.037 0.042 0.000 0.920 55 A CB -0.395 18.662 19.000 0.095 0.000 1.033 55 A HN 0.440 nan 8.150 nan 0.000 0.516 56 G N -0.260 108.532 108.800 -0.013 0.000 2.153 56 G HA2 -0.243 3.719 3.960 0.003 0.000 0.252 56 G HA3 -0.243 3.719 3.960 0.003 0.000 0.252 56 G C 0.325 175.187 174.900 -0.063 0.000 0.994 56 G CA 0.459 45.537 45.100 -0.037 0.000 0.698 56 G HN 0.615 nan 8.290 nan 0.000 0.521 57 T N 1.169 115.665 114.554 -0.095 0.000 2.888 57 T HA 0.398 4.750 4.350 0.003 0.000 0.301 57 T C 0.426 174.972 174.700 -0.258 0.000 1.001 57 T CA 0.467 62.457 62.100 -0.184 0.000 1.147 57 T CB 1.131 69.769 68.868 -0.383 0.000 0.931 57 T HN 0.465 nan 8.240 nan 0.000 0.541 58 E N 1.576 121.650 120.200 -0.209 0.000 2.204 58 E HA 0.572 4.924 4.350 0.003 0.000 0.276 58 E C -0.889 175.548 176.600 -0.272 0.000 0.974 58 E CA -0.820 55.443 56.400 -0.227 0.000 0.815 58 E CB 1.792 31.402 29.700 -0.150 0.000 1.119 58 E HN 0.246 nan 8.360 nan 0.000 0.393 59 V N 2.600 122.302 119.914 -0.353 0.000 2.656 59 V HA 0.112 4.234 4.120 0.003 0.000 0.307 59 V C -0.442 175.502 176.094 -0.251 0.000 1.051 59 V CA -0.815 61.285 62.300 -0.333 0.000 0.893 59 V CB 1.762 33.171 31.823 -0.689 0.000 0.999 59 V HN 0.710 nan 8.190 nan 0.000 0.426 60 H N 3.734 122.743 119.070 -0.101 0.000 3.205 60 H HA 0.347 4.905 4.556 0.003 0.000 0.262 60 H C 0.512 175.761 175.328 -0.132 0.000 1.333 60 H CA 0.179 56.178 56.048 -0.081 0.000 1.499 60 H CB 0.754 30.501 29.762 -0.026 0.000 1.609 60 H HN 0.784 nan 8.280 nan 0.000 0.498 61 A N 4.311 127.085 122.820 -0.077 0.000 2.407 61 A HA 0.348 4.670 4.320 0.003 0.000 0.248 61 A C 0.464 177.986 177.584 -0.104 0.000 1.082 61 A CA -0.262 51.732 52.037 -0.071 0.000 0.785 61 A CB 0.338 19.304 19.000 -0.057 0.000 1.020 61 A HN 0.711 nan 8.150 nan 0.000 0.489 62 M N 2.389 121.897 119.600 -0.154 0.000 2.023 62 M HA 0.481 4.963 4.480 0.003 0.000 0.325 62 M C -0.236 175.904 176.300 -0.267 0.000 0.963 62 M CA 0.039 55.191 55.300 -0.246 0.000 0.928 62 M CB 1.684 34.096 32.600 -0.315 0.000 1.429 62 M HN 0.718 nan 8.290 nan 0.000 0.404 63 A N 3.296 125.969 122.820 -0.245 0.000 2.311 63 A HA 0.756 5.078 4.320 0.003 0.000 0.306 63 A C -0.924 176.585 177.584 -0.126 0.000 1.189 63 A CA -0.543 51.411 52.037 -0.137 0.000 0.791 63 A CB 0.427 19.404 19.000 -0.039 0.000 1.172 63 A HN 0.667 nan 8.150 nan 0.000 0.481 64 F N 2.276 122.231 119.950 0.008 0.000 2.578 64 F HA 0.112 4.641 4.527 0.003 0.000 0.381 64 F C 1.473 177.309 175.800 0.060 0.000 1.069 64 F CA 1.357 59.384 58.000 0.045 0.000 1.231 64 F CB 0.129 39.221 39.000 0.154 0.000 1.086 64 F HN 0.848 nan 8.300 nan 0.000 0.564 65 N N 1.992 120.831 118.700 0.233 0.000 2.753 65 N HA -0.227 4.515 4.740 0.003 0.000 0.251 65 N C 0.981 176.559 175.510 0.114 0.000 1.097 65 N CA 1.410 54.556 53.050 0.160 0.000 0.786 65 N CB -1.093 37.501 38.487 0.178 0.000 1.137 65 N HN 1.133 nan 8.380 nan 0.000 0.566 66 G N -2.558 106.291 108.800 0.081 0.000 2.179 66 G HA2 -0.289 3.673 3.960 0.003 0.000 0.260 66 G HA3 -0.289 3.673 3.960 0.003 0.000 0.260 66 G C 0.117 175.049 174.900 0.054 0.000 0.977 66 G CA 1.374 46.502 45.100 0.047 0.000 0.641 66 G HN 1.388 nan 8.290 nan 0.000 0.533 67 T N -2.584 112.023 114.554 0.088 0.000 2.908 67 T HA 0.720 5.072 4.350 0.003 0.000 0.290 67 T C -0.598 174.155 174.700 0.087 0.000 1.034 67 T CA -0.542 61.608 62.100 0.084 0.000 1.010 67 T CB 2.989 71.920 68.868 0.105 0.000 1.068 67 T HN 0.810 nan 8.240 nan 0.000 0.481 68 V N 4.238 124.189 119.914 0.062 0.000 2.350 68 V HA 0.469 4.591 4.120 0.003 0.000 0.285 68 V C -2.052 174.043 176.094 0.002 0.000 1.014 68 V CA -1.855 60.475 62.300 0.050 0.000 0.831 68 V CB 1.284 33.157 31.823 0.084 0.000 1.000 68 V HN 0.840 nan 8.190 nan 0.000 0.433 69 P HA 0.221 nan 4.420 nan 0.000 0.274 69 P C 0.391 177.764 177.300 0.123 0.000 1.256 69 P CA 0.004 63.110 63.100 0.011 0.000 0.795 69 P CB 0.896 32.559 31.700 -0.062 0.000 1.038 70 G N 0.746 109.660 108.800 0.190 0.000 2.664 70 G HA2 0.251 4.213 3.960 0.003 0.000 0.242 70 G HA3 0.251 4.213 3.960 0.003 0.000 0.242 70 G C -2.258 172.831 174.900 0.316 0.000 1.225 70 G CA -0.795 44.491 45.100 0.310 0.000 0.849 70 G HN 0.423 nan 8.290 nan 0.000 0.581 71 P HA 0.116 nan 4.420 nan 0.000 0.272 71 P C -0.336 177.085 177.300 0.202 0.000 1.223 71 P CA -0.592 62.668 63.100 0.267 0.000 0.784 71 P CB 1.118 32.942 31.700 0.206 0.000 0.923 72 L N 2.821 124.107 121.223 0.105 0.000 2.361 72 L HA 0.232 4.574 4.340 0.003 0.000 0.278 72 L C 0.277 177.127 176.870 -0.033 0.000 1.113 72 L CA 0.294 55.059 54.840 -0.125 0.000 0.849 72 L CB -0.285 41.608 42.059 -0.276 0.000 1.155 72 L HN 0.297 nan 8.230 nan 0.000 0.452 73 M N 5.049 124.577 119.600 -0.119 0.000 2.209 73 M HA 0.436 4.918 4.480 0.003 0.000 0.355 73 M C -0.957 175.323 176.300 -0.033 0.000 1.171 73 M CA -0.577 54.570 55.300 -0.254 0.000 1.069 73 M CB 1.637 33.725 32.600 -0.852 0.000 1.622 73 M HN 0.271 nan 8.290 nan 0.000 0.459 74 V N 4.693 124.769 119.914 0.270 0.000 2.409 74 V HA 0.688 4.810 4.120 0.003 0.000 0.291 74 V C -0.212 176.006 176.094 0.207 0.000 1.020 74 V CA -0.694 61.629 62.300 0.039 0.000 0.848 74 V CB 1.551 33.142 31.823 -0.387 0.000 0.990 74 V HN 0.757 nan 8.190 nan 0.000 0.430 75 V N 1.968 121.910 119.914 0.046 0.000 3.156 75 V HA 0.747 4.869 4.120 0.003 0.000 0.311 75 V C -0.974 175.037 176.094 -0.138 0.000 1.208 75 V CA -0.883 61.450 62.300 0.054 0.000 1.063 75 V CB 2.262 34.123 31.823 0.063 0.000 1.098 75 V HN 0.817 nan 8.190 nan 0.000 0.452 76 H N -0.376 118.727 119.070 0.055 0.000 2.616 76 H HA 0.557 5.115 4.556 0.003 0.000 0.353 76 H C -0.212 175.126 175.328 0.016 0.000 1.170 76 H CA -0.308 55.769 56.048 0.048 0.000 1.212 76 H CB 1.301 31.088 29.762 0.041 0.000 1.653 76 H HN 0.901 nan 8.280 nan 0.000 0.537 77 Q N 1.312 121.202 119.800 0.150 0.000 2.283 77 Q HA -0.110 4.232 4.340 0.003 0.000 0.301 77 Q C -0.364 175.647 176.000 0.018 0.000 1.063 77 Q CA 0.631 56.477 55.803 0.072 0.000 0.952 77 Q CB 0.145 28.938 28.738 0.092 0.000 1.166 77 Q HN 0.729 nan 8.270 nan 0.000 0.381 78 D N 1.595 121.953 120.400 -0.071 0.000 3.028 78 D HA -0.172 4.470 4.640 0.003 0.000 0.207 78 D C -0.812 175.369 176.300 -0.199 0.000 1.100 78 D CA 1.148 55.055 54.000 -0.155 0.000 0.995 78 D CB -0.633 40.121 40.800 -0.076 0.000 1.108 78 D HN 0.604 nan 8.370 nan 0.000 0.421 79 D N -0.671 119.653 120.400 -0.127 0.000 2.371 79 D HA 0.224 4.866 4.640 0.003 0.000 0.242 79 D C 0.456 176.565 176.300 -0.318 0.000 1.218 79 D CA 0.293 54.240 54.000 -0.089 0.000 0.945 79 D CB 0.259 41.058 40.800 -0.002 0.000 1.137 79 D HN 0.047 nan 8.370 nan 0.000 0.464 80 Y N -0.072 120.125 120.300 -0.172 0.000 2.387 80 Y HA 0.406 4.958 4.550 0.003 0.000 0.336 80 Y C 0.216 175.891 175.900 -0.375 0.000 1.067 80 Y CA -0.822 57.103 58.100 -0.292 0.000 1.114 80 Y CB 1.220 39.553 38.460 -0.211 0.000 1.208 80 Y HN 0.111 nan 8.280 nan 0.000 0.458 81 L N 3.251 124.130 121.223 -0.572 0.000 2.272 81 L HA 0.469 4.810 4.340 0.003 0.000 0.289 81 L C -0.608 176.024 176.870 -0.397 0.000 1.032 81 L CA -0.378 54.144 54.840 -0.530 0.000 0.810 81 L CB 0.953 42.457 42.059 -0.925 0.000 1.205 81 L HN 0.732 nan 8.230 nan 0.000 0.422 82 E N 5.166 125.281 120.200 -0.143 0.000 2.207 82 E HA 0.288 4.640 4.350 0.003 0.000 0.250 82 E C -1.602 175.012 176.600 0.022 0.000 0.890 82 E CA -0.777 55.581 56.400 -0.070 0.000 0.749 82 E CB 1.446 31.101 29.700 -0.075 0.000 1.193 82 E HN 0.496 nan 8.360 nan 0.000 0.423 83 L N 4.091 125.354 121.223 0.067 0.000 2.282 83 L HA 0.437 4.779 4.340 0.003 0.000 0.288 83 L C -0.712 176.223 176.870 0.109 0.000 1.033 83 L CA -0.019 54.904 54.840 0.137 0.000 0.807 83 L CB 1.746 43.929 42.059 0.205 0.000 1.209 83 L HN 0.351 nan 8.230 nan 0.000 0.423 84 T N 6.543 121.155 114.554 0.096 0.000 2.728 84 T HA 0.433 4.785 4.350 0.003 0.000 0.296 84 T C -0.542 174.218 174.700 0.099 0.000 0.940 84 T CA -0.049 62.100 62.100 0.082 0.000 1.013 84 T CB 0.426 69.329 68.868 0.058 0.000 0.912 84 T HN 0.440 nan 8.240 nan 0.000 0.484 85 L N 5.747 127.034 121.223 0.107 0.000 2.313 85 L HA 0.652 4.994 4.340 0.003 0.000 0.283 85 L C -1.040 175.896 176.870 0.110 0.000 1.013 85 L CA -0.513 54.403 54.840 0.126 0.000 0.816 85 L CB 0.767 42.919 42.059 0.155 0.000 1.236 85 L HN 0.595 nan 8.230 nan 0.000 0.419 86 I N 4.599 125.232 120.570 0.105 0.000 2.406 86 I HA 0.381 4.553 4.170 0.003 0.000 0.290 86 I C -0.552 175.614 176.117 0.081 0.000 0.999 86 I CA -0.582 60.768 61.300 0.084 0.000 1.124 86 I CB 1.751 39.792 38.000 0.069 0.000 1.289 86 I HN 0.540 nan 8.210 nan 0.000 0.441 87 N N 8.279 127.030 118.700 0.085 0.000 2.621 87 N HA 0.423 5.165 4.740 0.003 0.000 0.237 87 N C -2.741 172.815 175.510 0.077 0.000 0.997 87 N CA -2.162 50.945 53.050 0.095 0.000 0.918 87 N CB 1.201 39.775 38.487 0.144 0.000 1.122 87 N HN 0.132 nan 8.380 nan 0.000 0.510 88 P HA 0.049 nan 4.420 nan 0.000 0.269 88 P C 0.529 177.861 177.300 0.053 0.000 1.215 88 P CA 0.035 63.165 63.100 0.051 0.000 0.780 88 P CB 0.537 32.261 31.700 0.041 0.000 0.898 89 E N 0.176 120.402 120.200 0.044 0.000 2.338 89 E HA -0.161 4.191 4.350 0.003 0.000 0.197 89 E C 0.856 177.480 176.600 0.040 0.000 1.007 89 E CA 1.405 57.829 56.400 0.040 0.000 0.849 89 E CB -0.899 28.820 29.700 0.032 0.000 0.774 89 E HN 0.475 nan 8.360 nan 0.000 0.506 90 T N -1.465 113.113 114.554 0.040 0.000 3.035 90 T HA -0.028 4.324 4.350 0.003 0.000 0.268 90 T C 0.868 175.597 174.700 0.048 0.000 1.109 90 T CA 0.061 62.184 62.100 0.039 0.000 1.119 90 T CB -0.241 68.648 68.868 0.034 0.000 0.900 90 T HN -0.028 nan 8.240 nan 0.000 0.503 91 N N 2.094 120.830 118.700 0.060 0.000 2.399 91 N HA 0.227 4.969 4.740 0.003 0.000 0.250 91 N C 1.468 177.021 175.510 0.071 0.000 1.272 91 N CA 0.668 53.766 53.050 0.081 0.000 0.928 91 N CB 1.274 39.836 38.487 0.124 0.000 1.158 91 N HN 0.509 nan 8.380 nan 0.000 0.463 92 T N -2.853 111.745 114.554 0.073 0.000 2.969 92 T HA 0.317 4.668 4.350 0.003 0.000 0.250 92 T C 0.729 175.445 174.700 0.027 0.000 1.021 92 T CA 0.100 62.228 62.100 0.048 0.000 1.003 92 T CB 0.064 68.960 68.868 0.048 0.000 1.040 92 T HN 0.211 nan 8.240 nan 0.000 0.492 93 L N 1.815 123.039 121.223 0.002 0.000 2.330 93 L HA 0.590 4.932 4.340 0.003 0.000 0.271 93 L C 0.220 176.930 176.870 -0.266 0.000 1.013 93 L CA -1.334 53.437 54.840 -0.115 0.000 0.816 93 L CB 1.853 43.809 42.059 -0.172 0.000 1.287 93 L HN 0.159 nan 8.230 nan 0.000 0.435 94 M N 2.514 121.985 119.600 -0.214 0.000 2.238 94 M HA 0.248 4.730 4.480 0.003 0.000 0.347 94 M C -0.953 175.100 176.300 -0.411 0.000 1.173 94 M CA 0.480 55.662 55.300 -0.197 0.000 1.147 94 M CB 0.163 32.712 32.600 -0.085 0.000 1.547 94 M HN 0.551 nan 8.290 nan 0.000 0.455 95 H N 2.840 121.924 119.070 0.025 0.000 2.949 95 H HA 0.605 5.163 4.556 0.003 0.000 0.356 95 H C -0.867 174.466 175.328 0.007 0.000 1.212 95 H CA -0.673 55.369 56.048 -0.010 0.000 1.136 95 H CB 1.863 31.626 29.762 0.002 0.000 1.869 95 H HN 0.790 nan 8.280 nan 0.000 0.556 96 N N 0.294 119.093 118.700 0.166 0.000 3.522 96 N HA 0.378 5.120 4.740 0.003 0.000 0.328 96 N C -1.478 174.154 175.510 0.203 0.000 1.623 96 N CA -0.695 52.442 53.050 0.145 0.000 0.812 96 N CB 1.833 40.364 38.487 0.073 0.000 2.008 96 N HN 0.619 nan 8.380 nan 0.000 0.601 97 I N -0.521 120.115 120.570 0.110 0.000 2.644 97 I HA 0.328 4.500 4.170 0.003 0.000 0.291 97 I C -1.876 174.164 176.117 -0.128 0.000 1.180 97 I CA -0.483 60.812 61.300 -0.008 0.000 1.040 97 I CB 1.858 39.747 38.000 -0.184 0.000 1.255 97 I HN 0.590 nan 8.210 nan 0.000 0.422 98 D N 7.385 127.621 120.400 -0.272 0.000 2.414 98 D HA 0.308 4.950 4.640 0.003 0.000 0.232 98 D C -1.422 174.669 176.300 -0.348 0.000 1.070 98 D CA -0.063 53.774 54.000 -0.273 0.000 0.839 98 D CB 0.716 41.291 40.800 -0.375 0.000 1.079 98 D HN 0.201 nan 8.370 nan 0.000 0.521 99 F N 3.056 122.872 119.950 -0.224 0.000 2.390 99 F HA 0.228 4.757 4.527 0.003 0.000 0.361 99 F C 1.942 177.642 175.800 -0.165 0.000 1.124 99 F CA -0.437 57.409 58.000 -0.257 0.000 1.149 99 F CB 0.969 39.604 39.000 -0.609 0.000 1.160 99 F HN 0.514 nan 8.300 nan 0.000 0.501 100 H N 2.051 121.130 119.070 0.016 0.000 2.489 100 H HA -0.137 4.421 4.556 0.003 0.000 0.293 100 H C 1.942 177.212 175.328 -0.097 0.000 1.066 100 H CA 0.611 56.693 56.048 0.056 0.000 1.305 100 H CB 0.428 30.327 29.762 0.230 0.000 1.386 100 H HN 0.760 nan 8.280 nan 0.000 0.551 101 A N 1.059 123.705 122.820 -0.290 0.000 2.119 101 A HA 0.227 4.549 4.320 0.003 0.000 0.217 101 A C 1.420 178.618 177.584 -0.643 0.000 1.153 101 A CA 0.594 52.029 52.037 -1.003 0.000 0.692 101 A CB -0.057 18.396 19.000 -0.911 0.000 0.799 101 A HN 0.323 nan 8.150 nan 0.000 0.458 102 A N -0.823 121.584 122.820 -0.687 0.000 2.279 102 A HA 0.614 4.936 4.320 0.003 0.000 0.303 102 A C -0.034 177.372 177.584 -0.296 0.000 1.108 102 A CA -0.163 51.438 52.037 -0.727 0.000 0.830 102 A CB 0.446 18.714 19.000 -1.220 0.000 1.106 102 A HN 0.162 nan 8.150 nan 0.000 0.493 103 T N 0.612 115.064 114.554 -0.169 0.000 2.815 103 T HA 0.683 5.035 4.350 0.003 0.000 0.289 103 T C 0.030 174.703 174.700 -0.046 0.000 1.000 103 T CA 0.502 62.554 62.100 -0.079 0.000 0.958 103 T CB 0.934 69.778 68.868 -0.040 0.000 0.944 103 T HN 2.154 nan 8.240 nan 0.000 0.442 104 G N 1.834 110.612 108.800 -0.037 0.000 2.484 104 G HA2 0.434 4.396 3.960 0.003 0.000 0.685 104 G HA3 0.434 4.396 3.960 0.003 0.000 0.685 104 G C 0.115 175.009 174.900 -0.011 0.000 1.294 104 G CA -0.304 44.788 45.100 -0.014 0.000 0.879 104 G HN 1.722 nan 8.290 nan 0.000 0.646 105 A N -0.227 122.595 122.820 0.002 0.000 2.511 105 A HA 0.100 4.422 4.320 0.003 0.000 0.297 105 A C 1.450 179.037 177.584 0.006 0.000 1.476 105 A CA 1.668 53.711 52.037 0.010 0.000 0.757 105 A CB -1.874 17.137 19.000 0.019 0.000 1.072 105 A HN 2.542 nan 8.150 nan 0.000 0.413 106 L N -3.565 117.659 121.223 0.002 0.000 3.678 106 L HA -0.267 4.075 4.340 0.003 0.000 0.425 106 L C 1.594 178.459 176.870 -0.008 0.000 1.240 106 L CA 0.787 55.630 54.840 0.004 0.000 0.876 106 L CB -2.037 40.033 42.059 0.018 0.000 1.766 106 L HN 2.355 nan 8.230 nan 0.000 0.917 107 G N -1.680 107.103 108.800 -0.028 0.000 2.168 107 G HA2 0.020 3.981 3.960 0.003 0.000 0.263 107 G HA3 0.020 3.981 3.960 0.003 0.000 0.263 107 G C 1.149 176.027 174.900 -0.036 0.000 0.977 107 G CA 0.721 45.788 45.100 -0.056 0.000 0.659 107 G HN 1.870 nan 8.290 nan 0.000 0.533 108 G N -1.836 106.963 108.800 -0.001 0.000 2.253 108 G HA2 0.124 4.086 3.960 0.003 0.000 0.209 108 G HA3 0.124 4.086 3.960 0.003 0.000 0.209 108 G C 1.992 176.921 174.900 0.049 0.000 0.997 108 G CA 1.044 46.176 45.100 0.052 0.000 0.640 108 G HN 1.835 nan 8.290 nan 0.000 0.496 109 G N 0.943 109.754 108.800 0.019 0.000 2.440 109 G HA2 0.152 4.114 3.960 0.003 0.000 0.218 109 G HA3 0.152 4.114 3.960 0.003 0.000 0.218 109 G C 1.781 176.699 174.900 0.030 0.000 1.154 109 G CA 1.937 47.049 45.100 0.020 0.000 0.767 109 G HN 1.522 nan 8.290 nan 0.000 0.552 110 G N 0.180 108.996 108.800 0.027 0.000 2.509 110 G HA2 0.038 4.000 3.960 0.003 0.000 0.218 110 G HA3 0.038 4.000 3.960 0.003 0.000 0.218 110 G C 1.480 176.399 174.900 0.033 0.000 1.124 110 G CA 0.437 45.553 45.100 0.027 0.000 0.776 110 G HN 0.458 nan 8.290 nan 0.000 0.547 111 L N 0.507 121.755 121.223 0.042 0.000 2.766 111 L HA 0.201 4.543 4.340 0.003 0.000 0.242 111 L C 1.699 178.604 176.870 0.059 0.000 1.136 111 L CA 0.820 55.689 54.840 0.049 0.000 0.933 111 L CB 0.583 42.674 42.059 0.054 0.000 1.241 111 L HN 0.244 nan 8.230 nan 0.000 0.522 112 T N -4.942 109.650 114.554 0.064 0.000 3.288 112 T HA 0.208 4.560 4.350 0.003 0.000 0.293 112 T C 0.320 175.065 174.700 0.076 0.000 1.008 112 T CA -0.420 61.728 62.100 0.080 0.000 0.929 112 T CB -0.053 68.877 68.868 0.104 0.000 1.152 112 T HN 0.068 nan 8.240 nan 0.000 0.517 113 E N 2.698 122.930 120.200 0.055 0.000 2.159 113 E HA 0.308 4.660 4.350 0.003 0.000 0.272 113 E C -0.022 176.607 176.600 0.048 0.000 1.138 113 E CA -0.194 56.232 56.400 0.044 0.000 0.915 113 E CB 0.237 29.951 29.700 0.023 0.000 1.028 113 E HN 0.707 nan 8.360 nan 0.000 0.423 114 I N 0.624 121.233 120.570 0.065 0.000 2.389 114 I HA 0.381 4.553 4.170 0.003 0.000 0.288 114 I C -0.333 175.821 176.117 0.061 0.000 0.999 114 I CA -1.018 60.323 61.300 0.069 0.000 1.129 114 I CB 1.362 39.416 38.000 0.090 0.000 1.288 114 I HN 0.150 nan 8.210 nan 0.000 0.444 115 N N 6.201 124.926 118.700 0.043 0.000 2.424 115 N HA 0.329 5.071 4.740 0.003 0.000 0.257 115 N C -2.581 172.960 175.510 0.053 0.000 1.250 115 N CA -1.097 51.973 53.050 0.033 0.000 0.946 115 N CB 0.321 38.821 38.487 0.022 0.000 1.175 115 N HN 0.452 nan 8.380 nan 0.000 0.477 116 P HA 0.009 nan 4.420 nan 0.000 0.262 116 P C 0.548 177.877 177.300 0.048 0.000 1.182 116 P CA 1.013 64.149 63.100 0.061 0.000 0.761 116 P CB 0.359 32.091 31.700 0.053 0.000 0.795 117 G N 1.565 110.395 108.800 0.050 0.000 2.175 117 G HA2 -0.194 3.768 3.960 0.003 0.000 0.244 117 G HA3 -0.194 3.768 3.960 0.003 0.000 0.244 117 G C -0.091 174.834 174.900 0.041 0.000 0.982 117 G CA -0.335 44.789 45.100 0.041 0.000 0.641 117 G HN 0.542 nan 8.290 nan 0.000 0.527 118 E N -0.038 120.192 120.200 0.050 0.000 2.299 118 E HA 0.631 4.983 4.350 0.003 0.000 0.265 118 E C 0.007 176.642 176.600 0.059 0.000 0.911 118 E CA -0.835 55.595 56.400 0.050 0.000 0.789 118 E CB 1.674 31.402 29.700 0.048 0.000 1.246 118 E HN 0.476 nan 8.360 nan 0.000 0.427 119 K N -0.254 120.179 120.400 0.055 0.000 2.433 119 K HA 0.730 5.052 4.320 0.003 0.000 0.252 119 K C -0.985 175.651 176.600 0.060 0.000 1.015 119 K CA -0.714 55.610 56.287 0.062 0.000 0.860 119 K CB 2.422 34.955 32.500 0.055 0.000 1.359 119 K HN 0.390 nan 8.250 nan 0.000 0.452 120 T N 0.401 114.996 114.554 0.069 0.000 2.889 120 T HA 0.530 4.882 4.350 0.003 0.000 0.315 120 T C -1.714 173.028 174.700 0.070 0.000 1.291 120 T CA -0.827 61.313 62.100 0.066 0.000 1.028 120 T CB 0.963 69.876 68.868 0.075 0.000 1.235 120 T HN 0.575 nan 8.240 nan 0.000 0.491 121 I N 3.834 124.441 120.570 0.061 0.000 2.418 121 I HA 0.520 4.692 4.170 0.003 0.000 0.287 121 I C -1.081 175.076 176.117 0.067 0.000 1.008 121 I CA -0.946 60.390 61.300 0.060 0.000 1.104 121 I CB 1.821 39.842 38.000 0.034 0.000 1.264 121 I HN 0.398 nan 8.210 nan 0.000 0.438 122 L N 7.287 128.566 121.223 0.093 0.000 2.322 122 L HA 0.590 4.932 4.340 0.003 0.000 0.281 122 L C -0.499 176.423 176.870 0.086 0.000 1.014 122 L CA -0.166 54.741 54.840 0.112 0.000 0.815 122 L CB 1.472 43.638 42.059 0.179 0.000 1.247 122 L HN 0.582 nan 8.230 nan 0.000 0.421 123 R N 4.581 125.126 120.500 0.075 0.000 2.562 123 R HA 0.665 5.007 4.340 0.003 0.000 0.298 123 R C -1.760 174.620 176.300 0.134 0.000 0.961 123 R CA -0.578 55.542 56.100 0.034 0.000 0.881 123 R CB 1.230 31.532 30.300 0.004 0.000 1.159 123 R HN 0.671 nan 8.270 nan 0.000 0.450 124 F N 0.689 120.612 119.950 -0.045 0.000 2.613 124 F HA 0.484 5.013 4.527 0.003 0.000 0.310 124 F C -1.231 174.518 175.800 -0.086 0.000 1.085 124 F CA -1.246 56.717 58.000 -0.062 0.000 0.945 124 F CB 1.288 40.186 39.000 -0.169 0.000 1.298 124 F HN 0.291 nan 8.300 nan 0.000 0.455 125 K N 2.372 122.760 120.400 -0.020 0.000 2.297 125 K HA 0.654 4.976 4.320 0.003 0.000 0.286 125 K C -0.353 176.139 176.600 -0.181 0.000 1.053 125 K CA -0.449 55.580 56.287 -0.430 0.000 0.940 125 K CB 1.140 33.361 32.500 -0.464 0.000 1.019 125 K HN 0.934 nan 8.250 nan 0.000 0.475 126 A N 4.025 126.656 122.820 -0.315 0.000 2.915 126 A HA 0.073 4.395 4.320 0.003 0.000 0.292 126 A C 1.046 178.567 177.584 -0.106 0.000 1.632 126 A CA -0.325 51.635 52.037 -0.129 0.000 1.337 126 A CB -0.600 18.302 19.000 -0.164 0.000 1.111 126 A HN 0.932 nan 8.150 nan 0.000 0.569 127 T N -1.152 113.356 114.554 -0.076 0.000 3.023 127 T HA 0.079 4.431 4.350 0.003 0.000 0.266 127 T C 0.640 175.344 174.700 0.008 0.000 1.093 127 T CA 0.855 62.925 62.100 -0.050 0.000 1.129 127 T CB -0.181 68.664 68.868 -0.038 0.000 0.899 127 T HN 0.533 nan 8.240 nan 0.000 0.491 128 K N 2.383 122.803 120.400 0.034 0.000 2.397 128 K HA 0.461 4.783 4.320 0.003 0.000 0.253 128 K C -3.135 173.615 176.600 0.250 0.000 0.932 128 K CA -2.477 53.894 56.287 0.140 0.000 0.795 128 K CB 2.269 34.888 32.500 0.198 0.000 1.159 128 K HN 0.048 nan 8.250 nan 0.000 0.424 129 P HA 0.285 nan 4.420 nan 0.000 0.280 129 P C -0.246 177.096 177.300 0.070 0.000 1.244 129 P CA 0.037 63.293 63.100 0.260 0.000 0.784 129 P CB 1.456 33.324 31.700 0.281 0.000 0.913 130 G N 1.094 109.819 108.800 -0.126 0.000 2.337 130 G HA2 0.339 4.301 3.960 0.003 0.000 0.298 130 G HA3 0.339 4.301 3.960 0.003 0.000 0.298 130 G C -1.149 173.361 174.900 -0.650 0.000 1.335 130 G CA -0.424 44.035 45.100 -1.069 0.000 0.875 130 G HN 0.482 nan 8.290 nan 0.000 0.579 131 V N -1.941 117.486 119.914 -0.811 0.000 2.481 131 V HA 0.914 5.036 4.120 0.003 0.000 0.286 131 V C -0.563 175.246 176.094 -0.475 0.000 1.042 131 V CA -0.884 61.204 62.300 -0.354 0.000 0.928 131 V CB 0.809 32.505 31.823 -0.212 0.000 0.986 131 V HN 0.729 nan 8.190 nan 0.000 0.462 132 F N 1.736 121.651 119.950 -0.057 0.000 2.578 132 F HA 0.624 5.152 4.527 0.003 0.000 0.311 132 F C 0.101 175.892 175.800 -0.015 0.000 1.094 132 F CA -1.029 56.980 58.000 0.016 0.000 0.923 132 F CB 2.213 41.261 39.000 0.081 0.000 1.230 132 F HN 0.414 nan 8.300 nan 0.000 0.450 133 V N 2.883 122.864 119.914 0.113 0.000 2.843 133 V HA 0.052 4.174 4.120 0.003 0.000 0.305 133 V C -0.668 175.315 176.094 -0.185 0.000 1.065 133 V CA -0.041 62.176 62.300 -0.139 0.000 1.116 133 V CB 0.474 32.135 31.823 -0.271 0.000 0.968 133 V HN 0.642 nan 8.190 nan 0.000 0.487 134 Y N 2.900 123.045 120.300 -0.257 0.000 2.499 134 Y HA 0.872 5.423 4.550 0.003 0.000 0.347 134 Y C -0.528 175.218 175.900 -0.258 0.000 0.987 134 Y CA -1.414 56.418 58.100 -0.447 0.000 1.044 134 Y CB 1.476 39.470 38.460 -0.777 0.000 1.245 134 Y HN 0.855 nan 8.280 nan 0.000 0.461 135 H N -0.007 119.027 119.070 -0.059 0.000 3.042 135 H HA 0.496 5.054 4.556 0.003 0.000 0.346 135 H C -1.447 174.029 175.328 0.248 0.000 1.294 135 H CA -1.504 54.623 56.048 0.130 0.000 1.141 135 H CB 0.753 30.529 29.762 0.023 0.000 1.872 135 H HN 1.133 nan 8.280 nan 0.000 0.541 136 C N 1.796 121.400 119.300 0.507 0.000 2.657 136 C HA 0.745 5.207 4.460 0.003 0.000 0.404 136 C C 0.753 175.927 174.990 0.306 0.000 1.291 136 C CA 0.716 59.933 59.018 0.331 0.000 2.218 136 C CB -0.975 26.895 27.740 0.218 0.000 2.687 136 C HN 1.006 nan 8.230 nan 0.000 0.634 137 A N 6.042 128.944 122.820 0.137 0.000 3.399 137 A HA 0.497 4.819 4.320 0.003 0.000 0.262 137 A C -2.935 174.656 177.584 0.012 0.000 1.145 137 A CA -0.639 51.477 52.037 0.131 0.000 0.916 137 A CB 0.177 19.289 19.000 0.187 0.000 1.360 137 A HN 0.705 nan 8.150 nan 0.000 0.628 138 P HA 0.362 nan 4.420 nan 0.000 0.276 138 P C -2.691 174.593 177.300 -0.026 0.000 1.243 138 P CA -1.066 61.961 63.100 -0.122 0.000 0.768 138 P CB 0.206 31.722 31.700 -0.307 0.000 0.856 139 P HA -0.009 nan 4.420 nan 0.000 0.260 139 P C 1.160 178.480 177.300 0.035 0.000 1.172 139 P CA 1.471 64.586 63.100 0.026 0.000 0.760 139 P CB 0.006 31.717 31.700 0.018 0.000 0.773 140 G N 2.875 111.709 108.800 0.056 0.000 2.199 140 G HA2 -0.308 3.654 3.960 0.003 0.000 0.254 140 G HA3 -0.308 3.654 3.960 0.003 0.000 0.254 140 G C 0.451 175.426 174.900 0.125 0.000 0.982 140 G CA 0.273 45.413 45.100 0.067 0.000 0.632 140 G HN 0.527 nan 8.290 nan 0.000 0.529 141 M N 0.564 120.264 119.600 0.167 0.000 2.848 141 M HA 0.282 4.764 4.480 0.003 0.000 0.420 141 M C 1.674 178.184 176.300 0.351 0.000 1.304 141 M CA -0.203 55.303 55.300 0.344 0.000 0.844 141 M CB 1.200 34.079 32.600 0.465 0.000 1.451 141 M HN 0.027 nan 8.290 nan 0.000 0.511 142 V N 1.774 121.816 119.914 0.212 0.000 2.223 142 V HA -0.149 3.973 4.120 0.003 0.000 0.244 142 V C -0.499 175.717 176.094 0.204 0.000 1.045 142 V CA 2.064 64.474 62.300 0.182 0.000 1.000 142 V CB -1.595 30.315 31.823 0.144 0.000 0.635 142 V HN 0.341 nan 8.190 nan 0.000 0.445 143 P HA -0.193 nan 4.420 nan 0.000 0.218 143 P C 1.435 178.853 177.300 0.197 0.000 1.149 143 P CA 1.594 64.760 63.100 0.111 0.000 0.817 143 P CB -0.191 31.532 31.700 0.038 0.000 0.785 144 W N 1.379 122.728 121.300 0.082 0.000 2.335 144 W HA -0.187 4.475 4.660 0.003 0.000 0.311 144 W C 2.472 179.066 176.519 0.125 0.000 1.213 144 W CA 1.683 59.076 57.345 0.079 0.000 1.274 144 W CB -1.334 28.219 29.460 0.155 0.000 1.148 144 W HN 0.100 nan 8.180 nan 0.000 0.498 145 H N -1.339 117.734 119.070 0.005 0.000 2.357 145 H HA -0.137 4.421 4.556 0.003 0.000 0.301 145 H C 2.201 177.485 175.328 -0.074 0.000 1.082 145 H CA 2.056 58.017 56.048 -0.145 0.000 1.342 145 H CB -0.518 29.241 29.762 -0.004 0.000 1.389 145 H HN 0.014 nan 8.280 nan 0.000 0.511 146 V N 1.307 121.297 119.914 0.126 0.000 2.295 146 V HA -0.202 3.920 4.120 0.003 0.000 0.246 146 V C 2.741 178.840 176.094 0.008 0.000 1.049 146 V CA 1.752 64.080 62.300 0.047 0.000 1.024 146 V CB -0.550 31.247 31.823 -0.043 0.000 0.648 146 V HN 0.392 nan 8.190 nan 0.000 0.447 147 V N -2.645 117.294 119.914 0.042 0.000 3.510 147 V HA 0.076 4.198 4.120 0.003 0.000 0.270 147 V C 1.643 177.828 176.094 0.153 0.000 1.201 147 V CA 1.482 63.840 62.300 0.096 0.000 1.166 147 V CB -0.200 31.765 31.823 0.236 0.000 0.825 147 V HN 0.425 nan 8.190 nan 0.000 0.484 148 S N 0.843 116.565 115.700 0.037 0.000 2.605 148 S HA 0.475 4.947 4.470 0.003 0.000 0.217 148 S C 1.560 176.219 174.600 0.098 0.000 0.958 148 S CA 0.662 58.884 58.200 0.037 0.000 0.919 148 S CB 0.220 63.230 63.200 -0.316 0.000 0.780 148 S HN 1.339 nan 8.310 nan 0.000 0.507 149 G N 1.550 110.383 108.800 0.054 0.000 2.159 149 G HA2 -0.248 3.714 3.960 0.003 0.000 0.227 149 G HA3 -0.248 3.714 3.960 0.003 0.000 0.227 149 G C 0.182 175.082 174.900 0.001 0.000 0.986 149 G CA -0.002 45.111 45.100 0.022 0.000 0.651 149 G HN 0.484 nan 8.290 nan 0.000 0.523 150 M N 1.654 121.243 119.600 -0.018 0.000 3.586 150 M HA 0.416 4.898 4.480 0.003 0.000 0.225 150 M C 0.270 176.710 176.300 0.234 0.000 1.428 150 M CA 0.105 55.385 55.300 -0.033 0.000 1.613 150 M CB -0.614 31.880 32.600 -0.178 0.000 1.063 150 M HN 0.571 nan 8.290 nan 0.000 0.593 151 N N -0.065 118.776 118.700 0.235 0.000 2.710 151 N HA 0.866 5.608 4.740 0.003 0.000 0.257 151 N C -0.831 174.570 175.510 -0.182 0.000 1.327 151 N CA -0.888 52.212 53.050 0.084 0.000 0.861 151 N CB 1.389 39.879 38.487 0.006 0.000 1.532 151 N HN 0.180 nan 8.380 nan 0.000 0.499 152 G N -0.783 107.537 108.800 -0.800 0.000 2.772 152 G HA2 0.889 4.851 3.960 0.003 0.000 0.284 152 G HA3 0.889 4.851 3.960 0.003 0.000 0.284 152 G C -1.778 172.597 174.900 -0.875 0.000 1.217 152 G CA -0.323 44.270 45.100 -0.845 0.000 0.831 152 G HN 1.047 nan 8.290 nan 0.000 0.523 153 A N -0.914 121.492 122.820 -0.690 0.000 2.606 153 A HA 0.807 5.129 4.320 0.003 0.000 0.293 153 A C -0.940 176.614 177.584 -0.051 0.000 1.082 153 A CA -0.259 51.572 52.037 -0.343 0.000 0.685 153 A CB 1.277 20.021 19.000 -0.425 0.000 1.284 153 A HN 1.836 nan 8.150 nan 0.000 0.408 154 I N -1.557 119.078 120.570 0.108 0.000 2.957 154 I HA 0.859 5.031 4.170 0.003 0.000 0.310 154 I C -0.630 175.523 176.117 0.060 0.000 1.063 154 I CA -1.143 60.212 61.300 0.092 0.000 1.033 154 I CB 2.176 40.300 38.000 0.207 0.000 1.230 154 I HN 0.768 nan 8.210 nan 0.000 0.447 155 M N 4.832 124.436 119.600 0.007 0.000 2.253 155 M HA 0.543 5.025 4.480 0.003 0.000 0.314 155 M C -1.839 174.502 176.300 0.068 0.000 1.019 155 M CA -0.686 54.636 55.300 0.036 0.000 0.932 155 M CB 1.772 34.343 32.600 -0.048 0.000 1.606 155 M HN 0.541 nan 8.290 nan 0.000 0.430 156 V N 6.851 126.871 119.914 0.176 0.000 2.277 156 V HA 0.326 4.448 4.120 0.003 0.000 0.269 156 V C -0.019 176.192 176.094 0.195 0.000 1.036 156 V CA -0.581 61.805 62.300 0.143 0.000 0.821 156 V CB 0.640 32.580 31.823 0.196 0.000 1.052 156 V HN 0.830 nan 8.190 nan 0.000 0.462 157 L N 7.106 128.333 121.223 0.008 0.000 2.439 157 L HA 0.330 4.672 4.340 0.003 0.000 0.269 157 L C -2.045 174.892 176.870 0.112 0.000 1.179 157 L CA -1.530 53.307 54.840 -0.004 0.000 0.828 157 L CB 0.956 42.865 42.059 -0.249 0.000 1.106 157 L HN 0.365 nan 8.230 nan 0.000 0.467 158 P HA 0.075 nan 4.420 nan 0.000 0.269 158 P C 0.008 177.433 177.300 0.209 0.000 1.209 158 P CA -0.170 63.017 63.100 0.145 0.000 0.776 158 P CB 0.484 32.243 31.700 0.098 0.000 0.876 159 R N 1.551 122.152 120.500 0.168 0.000 2.152 159 R HA -0.120 4.222 4.340 0.003 0.000 0.232 159 R C 0.791 177.126 176.300 0.058 0.000 1.117 159 R CA 1.151 57.316 56.100 0.108 0.000 0.981 159 R CB -0.172 30.150 30.300 0.037 0.000 0.870 159 R HN 0.539 nan 8.270 nan 0.000 0.451 160 E N 0.283 120.538 120.200 0.092 0.000 2.419 160 E HA 0.157 4.508 4.350 0.003 0.000 0.190 160 E C 0.763 177.418 176.600 0.093 0.000 1.040 160 E CA 0.271 56.733 56.400 0.103 0.000 0.900 160 E CB 0.430 30.220 29.700 0.151 0.000 1.054 160 E HN 0.415 nan 8.360 nan 0.000 0.462 161 G N 0.978 109.804 108.800 0.043 0.000 2.741 161 G HA2 -0.285 3.677 3.960 0.003 0.000 0.222 161 G HA3 -0.285 3.677 3.960 0.003 0.000 0.222 161 G C -0.268 174.495 174.900 -0.228 0.000 1.364 161 G CA -0.524 44.518 45.100 -0.097 0.000 0.866 161 G HN 0.192 nan 8.290 nan 0.000 0.555 162 L N 0.466 121.459 121.223 -0.383 0.000 2.418 162 L HA 0.673 5.014 4.340 0.003 0.000 0.265 162 L C 0.617 177.160 176.870 -0.545 0.000 1.143 162 L CA -0.513 54.061 54.840 -0.443 0.000 0.809 162 L CB 1.134 42.922 42.059 -0.451 0.000 1.124 162 L HN 0.709 nan 8.230 nan 0.000 0.456 163 H N -1.325 117.689 119.070 -0.093 0.000 2.928 163 H HA 0.292 4.850 4.556 0.003 0.000 0.371 163 H C -0.924 174.376 175.328 -0.046 0.000 1.186 163 H CA -0.967 55.030 56.048 -0.085 0.000 1.134 163 H CB 1.383 31.115 29.762 -0.049 0.000 1.824 163 H HN 0.624 nan 8.280 nan 0.000 0.554 164 D N -0.100 120.255 120.400 -0.075 0.000 2.447 164 D HA 0.111 4.753 4.640 0.003 0.000 0.265 164 D C 1.573 177.883 176.300 0.017 0.000 1.250 164 D CA -0.236 53.671 54.000 -0.155 0.000 1.046 164 D CB 0.069 40.691 40.800 -0.296 0.000 1.095 164 D HN 0.659 nan 8.370 nan 0.000 0.555 165 G N -1.127 107.686 108.800 0.021 0.000 2.509 165 G HA2 -0.226 3.736 3.960 0.003 0.000 0.218 165 G HA3 -0.226 3.736 3.960 0.003 0.000 0.218 165 G C 1.096 176.012 174.900 0.026 0.000 1.124 165 G CA 0.343 45.465 45.100 0.036 0.000 0.776 165 G HN 0.486 nan 8.290 nan 0.000 0.547 166 K N -0.461 119.950 120.400 0.019 0.000 2.374 166 K HA 0.328 4.650 4.320 0.003 0.000 0.196 166 K C 1.507 178.108 176.600 0.001 0.000 1.023 166 K CA 0.358 56.651 56.287 0.009 0.000 1.103 166 K CB 0.604 33.110 32.500 0.011 0.000 0.848 166 K HN 0.235 nan 8.250 nan 0.000 0.528 167 G N 1.758 110.562 108.800 0.008 0.000 2.176 167 G HA2 -0.231 3.731 3.960 0.003 0.000 0.253 167 G HA3 -0.231 3.731 3.960 0.003 0.000 0.253 167 G C -0.226 174.716 174.900 0.070 0.000 0.979 167 G CA -0.177 44.913 45.100 -0.018 0.000 0.641 167 G HN 0.073 nan 8.290 nan 0.000 0.530 168 K N 0.906 121.340 120.400 0.058 0.000 2.298 168 K HA 0.630 4.952 4.320 0.003 0.000 0.280 168 K C 0.785 177.400 176.600 0.026 0.000 1.032 168 K CA 0.308 56.621 56.287 0.044 0.000 0.958 168 K CB 1.248 33.735 32.500 -0.023 0.000 0.978 168 K HN 0.720 nan 8.250 nan 0.000 0.472 169 A N 3.777 126.588 122.820 -0.015 0.000 2.477 169 A HA 0.253 4.575 4.320 0.003 0.000 0.246 169 A C -0.087 177.302 177.584 -0.325 0.000 1.078 169 A CA -0.144 51.728 52.037 -0.275 0.000 0.770 169 A CB -0.103 18.763 19.000 -0.223 0.000 1.011 169 A HN 0.643 nan 8.150 nan 0.000 0.494 170 L N 2.931 123.890 121.223 -0.440 0.000 2.345 170 L HA 0.360 4.702 4.340 0.003 0.000 0.274 170 L C -0.369 176.377 176.870 -0.206 0.000 0.999 170 L CA -0.189 54.353 54.840 -0.496 0.000 0.849 170 L CB 1.827 43.359 42.059 -0.877 0.000 1.220 170 L HN 0.691 nan 8.230 nan 0.000 0.422 171 T N 1.776 116.328 114.554 -0.004 0.000 2.772 171 T HA 0.413 4.765 4.350 0.003 0.000 0.288 171 T C -0.461 174.378 174.700 0.232 0.000 0.994 171 T CA -0.437 61.665 62.100 0.004 0.000 0.951 171 T CB 0.424 69.236 68.868 -0.092 0.000 0.933 171 T HN 0.284 nan 8.240 nan 0.000 0.447 172 Y N 0.836 121.285 120.300 0.249 0.000 2.301 172 Y HA 0.477 5.029 4.550 0.003 0.000 0.328 172 Y C 0.772 176.667 175.900 -0.009 0.000 1.242 172 Y CA -1.080 57.050 58.100 0.049 0.000 1.323 172 Y CB 0.534 38.968 38.460 -0.044 0.000 1.266 172 Y HN 0.417 nan 8.280 nan 0.000 0.527 173 D N 0.831 121.307 120.400 0.126 0.000 2.240 173 D HA -0.001 4.641 4.640 0.003 0.000 0.206 173 D C 0.075 176.439 176.300 0.107 0.000 0.963 173 D CA 1.028 55.068 54.000 0.067 0.000 0.863 173 D CB 0.318 41.142 40.800 0.039 0.000 0.973 173 D HN 0.747 nan 8.370 nan 0.000 0.501 174 K N -0.281 120.213 120.400 0.156 0.000 2.555 174 K HA 0.562 4.884 4.320 0.003 0.000 0.279 174 K C -1.542 175.023 176.600 -0.058 0.000 0.986 174 K CA -0.842 55.479 56.287 0.058 0.000 0.880 174 K CB 2.312 34.762 32.500 -0.083 0.000 1.474 174 K HN -0.073 nan 8.250 nan 0.000 0.433 175 I N 1.189 121.624 120.570 -0.226 0.000 2.619 175 I HA 0.494 4.666 4.170 0.003 0.000 0.292 175 I C -1.935 173.955 176.117 -0.378 0.000 1.100 175 I CA -0.851 60.250 61.300 -0.332 0.000 1.043 175 I CB 1.642 39.416 38.000 -0.378 0.000 1.239 175 I HN 0.709 nan 8.210 nan 0.000 0.420 176 Y N 6.021 126.280 120.300 -0.068 0.000 2.485 176 Y HA 0.427 4.979 4.550 0.003 0.000 0.345 176 Y C -1.103 174.781 175.900 -0.026 0.000 0.998 176 Y CA -0.534 57.508 58.100 -0.097 0.000 1.059 176 Y CB 1.787 40.147 38.460 -0.166 0.000 1.234 176 Y HN 0.430 nan 8.280 nan 0.000 0.461 177 Y N 2.541 122.839 120.300 -0.004 0.000 2.356 177 Y HA 0.644 5.196 4.550 0.003 0.000 0.334 177 Y C -1.401 174.411 175.900 -0.147 0.000 0.958 177 Y CA -1.829 56.231 58.100 -0.067 0.000 1.196 177 Y CB 0.768 39.196 38.460 -0.052 0.000 1.137 177 Y HN 0.349 nan 8.280 nan 0.000 0.485 178 V N 6.706 126.358 119.914 -0.436 0.000 2.318 178 V HA 0.493 4.615 4.120 0.003 0.000 0.271 178 V C 0.606 176.158 176.094 -0.903 0.000 1.030 178 V CA -0.425 61.436 62.300 -0.732 0.000 0.844 178 V CB 0.889 32.252 31.823 -0.767 0.000 1.015 178 V HN 0.996 nan 8.190 nan 0.000 0.460 179 G N 3.564 111.791 108.800 -0.954 0.000 2.320 179 G HA2 0.493 4.455 3.960 0.003 0.000 0.300 179 G HA3 0.493 4.455 3.960 0.003 0.000 0.300 179 G C -0.437 174.305 174.900 -0.263 0.000 1.126 179 G CA -0.296 44.458 45.100 -0.578 0.000 0.896 179 G HN 0.709 nan 8.290 nan 0.000 0.436 180 E N 1.364 121.494 120.200 -0.116 0.000 2.175 180 E HA 0.401 4.753 4.350 0.003 0.000 0.278 180 E C -0.729 175.832 176.600 -0.065 0.000 0.969 180 E CA -0.671 55.781 56.400 0.087 0.000 0.796 180 E CB 1.174 31.065 29.700 0.317 0.000 1.104 180 E HN 0.343 nan 8.360 nan 0.000 0.395 181 Q N 3.620 123.312 119.800 -0.179 0.000 2.325 181 Q HA 0.190 4.532 4.340 0.003 0.000 0.270 181 Q C -1.735 173.980 176.000 -0.475 0.000 1.020 181 Q CA -0.836 54.726 55.803 -0.401 0.000 0.785 181 Q CB 1.272 29.606 28.738 -0.673 0.000 1.259 181 Q HN 0.542 nan 8.270 nan 0.000 0.452 182 D N 3.387 123.565 120.400 -0.370 0.000 2.295 182 D HA 0.245 4.887 4.640 0.003 0.000 0.248 182 D C -0.774 175.267 176.300 -0.432 0.000 1.154 182 D CA -0.094 53.700 54.000 -0.344 0.000 0.857 182 D CB 0.361 41.068 40.800 -0.155 0.000 1.117 182 D HN 0.205 nan 8.370 nan 0.000 0.468 183 F N 1.135 120.912 119.950 -0.289 0.000 2.492 183 F HA 0.362 4.891 4.527 0.003 0.000 0.327 183 F C -0.372 175.177 175.800 -0.418 0.000 1.079 183 F CA -1.074 56.807 58.000 -0.199 0.000 0.967 183 F CB 1.492 40.396 39.000 -0.160 0.000 1.169 183 F HN 0.200 nan 8.300 nan 0.000 0.472 184 Y N 1.607 122.081 120.300 0.289 0.000 2.787 184 Y HA 0.479 5.031 4.550 0.003 0.000 0.352 184 Y C -0.677 175.337 175.900 0.190 0.000 1.027 184 Y CA -0.940 57.281 58.100 0.202 0.000 1.219 184 Y CB 1.003 39.546 38.460 0.139 0.000 1.110 184 Y HN 0.141 nan 8.280 nan 0.000 0.614 185 V N 4.454 124.539 119.914 0.285 0.000 2.383 185 V HA 0.344 4.466 4.120 0.003 0.000 0.275 185 V C -2.178 174.147 176.094 0.385 0.000 1.036 185 V CA -2.367 60.088 62.300 0.259 0.000 0.889 185 V CB 1.150 32.997 31.823 0.040 0.000 0.985 185 V HN 0.386 nan 8.190 nan 0.000 0.459 186 P HA 0.256 nan 4.420 nan 0.000 0.269 186 P C -0.424 177.044 177.300 0.280 0.000 1.209 186 P CA -0.008 63.267 63.100 0.292 0.000 0.776 186 P CB 0.572 32.467 31.700 0.324 0.000 0.876 187 R N 1.338 121.921 120.500 0.140 0.000 2.803 187 R HA 0.389 4.731 4.340 0.003 0.000 0.276 187 R C -0.047 176.258 176.300 0.009 0.000 0.978 187 R CA -0.861 55.244 56.100 0.008 0.000 0.939 187 R CB 1.066 31.289 30.300 -0.128 0.000 1.179 187 R HN 0.491 nan 8.270 nan 0.000 0.472 188 D N -0.296 120.088 120.400 -0.026 0.000 2.433 188 D HA -0.060 4.582 4.640 0.003 0.000 0.255 188 D C 0.694 176.974 176.300 -0.033 0.000 1.226 188 D CA -0.527 53.459 54.000 -0.022 0.000 1.015 188 D CB 0.434 41.215 40.800 -0.031 0.000 1.091 188 D HN 0.661 nan 8.370 nan 0.000 0.527 189 E N -0.822 119.363 120.200 -0.024 0.000 2.338 189 E HA -0.188 4.164 4.350 0.003 0.000 0.197 189 E C 0.571 177.150 176.600 -0.036 0.000 1.007 189 E CA 0.611 56.996 56.400 -0.025 0.000 0.849 189 E CB -0.412 29.278 29.700 -0.016 0.000 0.774 189 E HN 0.274 nan 8.360 nan 0.000 0.506 190 N N 0.497 119.171 118.700 -0.044 0.000 2.398 190 N HA 0.044 4.785 4.740 0.003 0.000 0.188 190 N C 1.004 176.469 175.510 -0.074 0.000 1.122 190 N CA 0.925 53.945 53.050 -0.050 0.000 0.866 190 N CB 1.081 39.543 38.487 -0.043 0.000 0.970 190 N HN 0.458 nan 8.380 nan 0.000 0.462 191 G N 0.698 109.439 108.800 -0.099 0.000 2.157 191 G HA2 -0.285 3.676 3.960 0.003 0.000 0.248 191 G HA3 -0.285 3.676 3.960 0.003 0.000 0.248 191 G C -0.016 174.734 174.900 -0.251 0.000 0.979 191 G CA 0.030 45.032 45.100 -0.162 0.000 0.650 191 G HN 0.248 nan 8.290 nan 0.000 0.529 192 K N 0.133 120.427 120.400 -0.177 0.000 2.205 192 K HA 0.567 4.889 4.320 0.003 0.000 0.279 192 K C 0.264 176.774 176.600 -0.151 0.000 1.027 192 K CA -0.550 55.642 56.287 -0.159 0.000 0.932 192 K CB 0.347 32.809 32.500 -0.063 0.000 1.032 192 K HN 0.283 nan 8.250 nan 0.000 0.466 193 Y N 1.926 122.237 120.300 0.018 0.000 2.511 193 Y HA -0.015 4.537 4.550 0.003 0.000 0.332 193 Y C 0.774 176.671 175.900 -0.005 0.000 1.177 193 Y CA 0.217 58.337 58.100 0.033 0.000 1.422 193 Y CB 0.556 39.047 38.460 0.052 0.000 1.271 193 Y HN 0.270 nan 8.280 nan 0.000 0.550 194 K N 3.794 124.292 120.400 0.162 0.000 2.118 194 K HA 0.352 4.674 4.320 0.003 0.000 0.264 194 K C -0.632 175.901 176.600 -0.112 0.000 1.000 194 K CA -0.787 55.467 56.287 -0.055 0.000 0.929 194 K CB 0.937 33.345 32.500 -0.153 0.000 1.021 194 K HN 0.514 nan 8.250 nan 0.000 0.463 195 K N 1.775 122.004 120.400 -0.286 0.000 2.267 195 K HA 0.411 4.733 4.320 0.003 0.000 0.246 195 K C -1.210 175.143 176.600 -0.411 0.000 0.954 195 K CA -0.760 55.420 56.287 -0.179 0.000 0.824 195 K CB 1.289 33.749 32.500 -0.066 0.000 1.167 195 K HN 0.383 nan 8.250 nan 0.000 0.431 196 Y N -0.031 120.367 120.300 0.164 0.000 2.545 196 Y HA 0.150 4.702 4.550 0.003 0.000 0.348 196 Y C 1.018 177.057 175.900 0.231 0.000 1.002 196 Y CA -0.810 57.386 58.100 0.161 0.000 1.039 196 Y CB 1.962 40.492 38.460 0.116 0.000 1.271 196 Y HN 0.638 nan 8.280 nan 0.000 0.467 197 E N 1.508 121.868 120.200 0.267 0.000 2.046 197 E HA 0.085 4.437 4.350 0.003 0.000 0.190 197 E C 0.034 176.747 176.600 0.189 0.000 0.982 197 E CA 1.081 57.598 56.400 0.195 0.000 0.800 197 E CB 0.209 29.978 29.700 0.114 0.000 0.756 197 E HN 0.553 nan 8.360 nan 0.000 0.449 198 A N 0.058 122.898 122.820 0.033 0.000 2.423 198 A HA 0.411 4.733 4.320 0.003 0.000 0.304 198 A C -2.224 175.089 177.584 -0.452 0.000 1.104 198 A CA -1.454 50.512 52.037 -0.120 0.000 0.757 198 A CB 0.962 19.953 19.000 -0.015 0.000 1.313 198 A HN -0.191 nan 8.150 nan 0.000 0.423 199 P HA -0.122 nan 4.420 nan 0.000 0.216 199 P C 1.651 178.991 177.300 0.066 0.000 1.153 199 P CA 2.221 65.134 63.100 -0.313 0.000 0.858 199 P CB 0.127 31.797 31.700 -0.050 0.000 0.789 200 G N -0.138 108.724 108.800 0.102 0.000 2.432 200 G HA2 -0.242 3.720 3.960 0.003 0.000 0.219 200 G HA3 -0.242 3.720 3.960 0.003 0.000 0.219 200 G C 1.139 176.005 174.900 -0.056 0.000 1.135 200 G CA 0.773 45.910 45.100 0.061 0.000 0.767 200 G HN 0.182 nan 8.290 nan 0.000 0.550 201 D N 0.981 121.342 120.400 -0.064 0.000 2.221 201 D HA -0.046 4.596 4.640 0.003 0.000 0.204 201 D C 2.558 178.725 176.300 -0.222 0.000 0.982 201 D CA 1.170 55.148 54.000 -0.036 0.000 0.857 201 D CB -0.173 40.694 40.800 0.112 0.000 0.934 201 D HN 0.381 nan 8.370 nan 0.000 0.475 202 A N -0.628 121.885 122.820 -0.512 0.000 2.218 202 A HA -0.024 4.298 4.320 0.003 0.000 0.209 202 A C 1.807 179.138 177.584 -0.422 0.000 1.168 202 A CA -0.076 51.382 52.037 -0.965 0.000 0.804 202 A CB -0.479 17.900 19.000 -1.036 0.000 0.834 202 A HN 0.207 nan 8.150 nan 0.000 0.482 203 Y N 1.153 121.182 120.300 -0.452 0.000 2.053 203 Y HA -0.295 4.257 4.550 0.003 0.000 0.277 203 Y C 2.262 177.897 175.900 -0.442 0.000 1.159 203 Y CA 2.572 60.263 58.100 -0.682 0.000 1.125 203 Y CB -0.185 37.730 38.460 -0.908 0.000 0.969 203 Y HN 0.464 nan 8.280 nan 0.000 0.492 204 E N -0.351 119.773 120.200 -0.126 0.000 2.058 204 E HA -0.236 4.116 4.350 0.003 0.000 0.194 204 E C 1.837 178.354 176.600 -0.139 0.000 0.997 204 E CA 1.399 57.739 56.400 -0.100 0.000 0.801 204 E CB -0.195 29.500 29.700 -0.008 0.000 0.746 204 E HN 0.546 nan 8.360 nan 0.000 0.450 205 D N -0.145 120.198 120.400 -0.093 0.000 2.144 205 D HA -0.111 4.531 4.640 0.003 0.000 0.199 205 D C 1.961 178.235 176.300 -0.043 0.000 0.984 205 D CA 1.271 55.261 54.000 -0.016 0.000 0.834 205 D CB -0.411 40.452 40.800 0.106 0.000 0.955 205 D HN 0.111 nan 8.370 nan 0.000 0.465 206 T N 0.390 114.864 114.554 -0.133 0.000 2.777 206 T HA -0.068 4.283 4.350 0.003 0.000 0.266 206 T C 2.269 176.880 174.700 -0.148 0.000 1.040 206 T CA 0.582 62.636 62.100 -0.076 0.000 1.141 206 T CB -0.305 68.543 68.868 -0.033 0.000 0.868 206 T HN -0.031 nan 8.240 nan 0.000 0.444 207 V N 1.744 121.451 119.914 -0.344 0.000 2.392 207 V HA -0.201 3.921 4.120 0.003 0.000 0.249 207 V C 2.504 178.496 176.094 -0.169 0.000 1.059 207 V CA 1.706 63.809 62.300 -0.328 0.000 1.051 207 V CB -0.560 30.985 31.823 -0.462 0.000 0.658 207 V HN 0.459 nan 8.190 nan 0.000 0.455 208 K N -0.011 120.322 120.400 -0.112 0.000 2.063 208 K HA -0.176 4.146 4.320 0.003 0.000 0.208 208 K C 1.992 178.588 176.600 -0.008 0.000 1.048 208 K CA 1.830 58.090 56.287 -0.046 0.000 0.928 208 K CB -0.175 32.314 32.500 -0.017 0.000 0.713 208 K HN 0.356 nan 8.250 nan 0.000 0.442 209 V N 1.315 121.246 119.914 0.029 0.000 2.358 209 V HA -0.253 3.869 4.120 0.003 0.000 0.246 209 V C 2.352 178.502 176.094 0.093 0.000 1.047 209 V CA 1.881 64.252 62.300 0.118 0.000 1.035 209 V CB -0.419 31.536 31.823 0.220 0.000 0.658 209 V HN 0.375 nan 8.190 nan 0.000 0.452 210 M N -0.371 119.169 119.600 -0.101 0.000 2.106 210 M HA -0.217 4.265 4.480 0.003 0.000 0.259 210 M C 2.345 178.509 176.300 -0.227 0.000 1.068 210 M CA 1.936 56.973 55.300 -0.438 0.000 1.100 210 M CB -0.490 31.834 32.600 -0.459 0.000 1.351 210 M HN 0.181 nan 8.290 nan 0.000 0.404 211 R N -0.303 120.128 120.500 -0.115 0.000 2.285 211 R HA -0.068 4.274 4.340 0.003 0.000 0.213 211 R C 2.150 178.443 176.300 -0.012 0.000 1.068 211 R CA 1.583 57.646 56.100 -0.062 0.000 1.004 211 R CB -0.634 29.636 30.300 -0.049 0.000 0.873 211 R HN 0.536 nan 8.270 nan 0.000 0.467 212 T N -1.417 113.150 114.554 0.022 0.000 3.072 212 T HA 0.024 4.376 4.350 0.003 0.000 0.266 212 T C 1.125 175.873 174.700 0.081 0.000 1.127 212 T CA 0.329 62.464 62.100 0.057 0.000 1.107 212 T CB -0.203 68.716 68.868 0.086 0.000 0.910 212 T HN 0.293 nan 8.240 nan 0.000 0.513 213 L N 0.251 121.528 121.223 0.091 0.000 4.179 213 L HA -0.143 4.199 4.340 0.003 0.000 0.418 213 L C -0.457 176.542 176.870 0.215 0.000 1.168 213 L CA 0.654 55.575 54.840 0.135 0.000 0.972 213 L CB -2.847 39.257 42.059 0.074 0.000 2.005 213 L HN 0.385 nan 8.230 nan 0.000 0.935 214 T N 0.446 115.158 114.554 0.264 0.000 2.912 214 T HA 0.437 4.789 4.350 0.003 0.000 0.326 214 T C -2.195 172.583 174.700 0.130 0.000 1.080 214 T CA -1.086 61.112 62.100 0.164 0.000 1.000 214 T CB 1.801 70.727 68.868 0.096 0.000 1.008 214 T HN -0.055 nan 8.240 nan 0.000 0.473 215 P HA 0.117 nan 4.420 nan 0.000 0.269 215 P C 1.130 178.310 177.300 -0.200 0.000 1.209 215 P CA -0.204 62.580 63.100 -0.526 0.000 0.776 215 P CB 0.705 32.077 31.700 -0.547 0.000 0.876 216 T N -1.240 113.242 114.554 -0.120 0.000 3.014 216 T HA 0.000 4.352 4.350 0.003 0.000 0.263 216 T C 0.247 174.803 174.700 -0.240 0.000 1.078 216 T CA 0.901 62.994 62.100 -0.012 0.000 1.135 216 T CB -0.526 68.498 68.868 0.260 0.000 0.895 216 T HN 0.504 nan 8.240 nan 0.000 0.480 217 H N -0.746 118.256 119.070 -0.113 0.000 2.894 217 H HA 0.697 5.255 4.556 0.003 0.000 0.367 217 H C -1.508 173.728 175.328 -0.152 0.000 1.144 217 H CA -0.847 55.146 56.048 -0.092 0.000 1.180 217 H CB 2.279 32.035 29.762 -0.011 0.000 1.758 217 H HN 0.018 nan 8.280 nan 0.000 0.541 218 V N 3.445 123.311 119.914 -0.081 0.000 2.447 218 V HA 0.512 4.634 4.120 0.003 0.000 0.292 218 V C -0.537 175.394 176.094 -0.271 0.000 1.021 218 V CA -0.762 61.423 62.300 -0.191 0.000 0.850 218 V CB 1.326 33.022 31.823 -0.212 0.000 1.005 218 V HN 0.672 nan 8.190 nan 0.000 0.426 219 V N 1.313 121.067 119.914 -0.267 0.000 3.040 219 V HA 0.786 4.908 4.120 0.003 0.000 0.312 219 V C -1.194 174.757 176.094 -0.238 0.000 1.115 219 V CA -0.840 61.285 62.300 -0.291 0.000 0.998 219 V CB 2.438 34.221 31.823 -0.067 0.000 1.042 219 V HN 0.419 nan 8.190 nan 0.000 0.433 220 F N 1.281 121.154 119.950 -0.129 0.000 2.422 220 F HA 0.573 5.102 4.527 0.003 0.000 0.333 220 F C 1.271 176.972 175.800 -0.165 0.000 1.095 220 F CA -0.766 57.128 58.000 -0.176 0.000 1.038 220 F CB 0.657 39.556 39.000 -0.169 0.000 1.156 220 F HN 0.929 nan 8.300 nan 0.000 0.483 221 N N 1.315 120.012 118.700 -0.005 0.000 2.708 221 N HA -0.245 4.497 4.740 0.003 0.000 0.249 221 N C 1.019 176.525 175.510 -0.007 0.000 1.097 221 N CA 0.649 53.664 53.050 -0.058 0.000 0.710 221 N CB -0.685 37.756 38.487 -0.076 0.000 1.032 221 N HN 1.178 nan 8.380 nan 0.000 0.551 222 G N -2.117 106.695 108.800 0.020 0.000 2.176 222 G HA2 -0.048 3.914 3.960 0.003 0.000 0.253 222 G HA3 -0.048 3.914 3.960 0.003 0.000 0.253 222 G C -0.030 174.940 174.900 0.117 0.000 0.979 222 G CA 0.679 45.840 45.100 0.103 0.000 0.641 222 G HN 1.305 nan 8.290 nan 0.000 0.530 223 A N -1.290 121.558 122.820 0.046 0.000 2.605 223 A HA 0.767 5.089 4.320 0.003 0.000 0.294 223 A C -0.162 177.406 177.584 -0.027 0.000 1.062 223 A CA 0.084 52.123 52.037 0.003 0.000 0.682 223 A CB 1.129 20.111 19.000 -0.030 0.000 1.278 223 A HN 1.442 nan 8.150 nan 0.000 0.410 224 V N 1.529 121.424 119.914 -0.031 0.000 2.617 224 V HA 0.374 4.496 4.120 0.003 0.000 0.304 224 V C 1.692 177.750 176.094 -0.060 0.000 1.040 224 V CA 1.999 64.266 62.300 -0.054 0.000 1.149 224 V CB 0.323 32.134 31.823 -0.020 0.000 0.914 224 V HN 2.448 nan 8.190 nan 0.000 0.487 225 G N 3.964 112.710 108.800 -0.088 0.000 2.155 225 G HA2 -0.261 3.701 3.960 0.003 0.000 0.257 225 G HA3 -0.261 3.701 3.960 0.003 0.000 0.257 225 G C 0.985 175.841 174.900 -0.073 0.000 0.983 225 G CA 0.526 45.572 45.100 -0.090 0.000 0.676 225 G HN 1.423 nan 8.290 nan 0.000 0.528 226 A N -0.679 122.108 122.820 -0.054 0.000 2.019 226 A HA 0.319 4.641 4.320 0.003 0.000 0.219 226 A C 1.893 179.441 177.584 -0.060 0.000 1.164 226 A CA 1.621 53.634 52.037 -0.041 0.000 0.644 226 A CB -0.111 18.875 19.000 -0.024 0.000 0.805 226 A HN 0.961 nan 8.150 nan 0.000 0.449 227 L N 0.560 121.736 121.223 -0.079 0.000 3.141 227 L HA 0.199 4.541 4.340 0.003 0.000 0.267 227 L C 0.409 177.178 176.870 -0.168 0.000 1.281 227 L CA -0.012 54.745 54.840 -0.139 0.000 1.037 227 L CB 0.055 42.011 42.059 -0.172 0.000 1.407 227 L HN 0.422 nan 8.230 nan 0.000 0.566 228 T N -4.253 110.204 114.554 -0.163 0.000 2.910 228 T HA 0.808 5.159 4.350 0.003 0.000 0.287 228 T C 0.767 175.449 174.700 -0.031 0.000 1.050 228 T CA 0.072 62.041 62.100 -0.218 0.000 1.011 228 T CB 2.503 71.092 68.868 -0.464 0.000 1.195 228 T HN 0.265 nan 8.240 nan 0.000 0.540 229 G N 1.280 110.141 108.800 0.102 0.000 2.591 229 G HA2 -0.300 3.662 3.960 0.003 0.000 0.298 229 G HA3 -0.300 3.662 3.960 0.003 0.000 0.298 229 G C 0.408 175.351 174.900 0.071 0.000 1.195 229 G CA 0.611 45.772 45.100 0.100 0.000 0.989 229 G HN 0.817 nan 8.290 nan 0.000 0.551 230 D N 1.253 121.681 120.400 0.047 0.000 2.371 230 D HA 0.047 4.689 4.640 0.003 0.000 0.221 230 D C 1.876 178.199 176.300 0.038 0.000 0.986 230 D CA 1.045 55.070 54.000 0.043 0.000 0.899 230 D CB 0.044 40.867 40.800 0.037 0.000 0.902 230 D HN 0.548 nan 8.370 nan 0.000 0.530 231 K N 0.291 120.702 120.400 0.018 0.000 2.455 231 K HA 0.328 4.650 4.320 0.003 0.000 0.206 231 K C 0.327 176.885 176.600 -0.071 0.000 1.027 231 K CA -0.307 55.980 56.287 0.000 0.000 1.113 231 K CB 1.386 33.883 32.500 -0.005 0.000 0.850 231 K HN -0.076 nan 8.250 nan 0.000 0.503 232 A N 1.396 124.185 122.820 -0.051 0.000 2.483 232 A HA 0.177 4.499 4.320 0.003 0.000 0.238 232 A C 0.348 177.779 177.584 -0.254 0.000 1.070 232 A CA -0.029 51.938 52.037 -0.118 0.000 0.770 232 A CB 0.059 19.074 19.000 0.026 0.000 1.008 232 A HN 0.241 nan 8.150 nan 0.000 0.497 233 M N 1.278 120.519 119.600 -0.597 0.000 2.198 233 M HA 0.338 4.820 4.480 0.003 0.000 0.315 233 M C 0.798 176.872 176.300 -0.376 0.000 1.134 233 M CA 0.445 55.224 55.300 -0.868 0.000 1.171 233 M CB 0.759 32.152 32.600 -2.011 0.000 1.413 233 M HN 0.874 nan 8.290 nan 0.000 0.467 234 T N -0.941 113.596 114.554 -0.027 0.000 2.916 234 T HA 0.939 5.291 4.350 0.003 0.000 0.292 234 T C -0.888 173.924 174.700 0.187 0.000 1.055 234 T CA -0.860 61.311 62.100 0.120 0.000 1.009 234 T CB 2.049 70.992 68.868 0.125 0.000 1.118 234 T HN 0.889 nan 8.240 nan 0.000 0.497 235 A N 0.498 123.309 122.820 -0.016 0.000 2.536 235 A HA 0.987 5.309 4.320 0.003 0.000 0.293 235 A C -1.203 176.292 177.584 -0.150 0.000 1.119 235 A CA -0.694 51.257 52.037 -0.143 0.000 0.654 235 A CB 0.864 19.527 19.000 -0.562 0.000 1.291 235 A HN 1.808 nan 8.150 nan 0.000 0.439 236 A N -0.454 122.305 122.820 -0.102 0.000 2.413 236 A HA 0.703 5.025 4.320 0.003 0.000 0.307 236 A C -0.457 177.129 177.584 0.004 0.000 1.087 236 A CA -0.509 51.508 52.037 -0.032 0.000 0.750 236 A CB 1.006 20.013 19.000 0.012 0.000 1.296 236 A HN 1.646 nan 8.150 nan 0.000 0.423 237 V N 1.494 121.437 119.914 0.048 0.000 2.557 237 V HA 0.360 4.482 4.120 0.003 0.000 0.301 237 V C 1.618 177.743 176.094 0.052 0.000 1.026 237 V CA 2.218 64.565 62.300 0.079 0.000 1.137 237 V CB 0.152 32.020 31.823 0.075 0.000 0.917 237 V HN 2.140 nan 8.190 nan 0.000 0.484 238 G N 3.536 112.362 108.800 0.044 0.000 2.217 238 G HA2 -0.207 3.755 3.960 0.003 0.000 0.246 238 G HA3 -0.207 3.755 3.960 0.003 0.000 0.246 238 G C 0.165 175.079 174.900 0.024 0.000 0.990 238 G CA 0.162 45.274 45.100 0.020 0.000 0.627 238 G HN 0.646 nan 8.290 nan 0.000 0.522 239 E N 1.026 121.255 120.200 0.049 0.000 2.338 239 E HA 0.395 4.746 4.350 0.003 0.000 0.272 239 E C 0.008 176.629 176.600 0.035 0.000 1.029 239 E CA -0.139 56.291 56.400 0.051 0.000 0.872 239 E CB 0.465 30.201 29.700 0.060 0.000 1.015 239 E HN 0.314 nan 8.360 nan 0.000 0.417 240 K N 2.113 122.500 120.400 -0.022 0.000 2.234 240 K HA 0.361 4.682 4.320 0.003 0.000 0.277 240 K C -0.996 175.466 176.600 -0.230 0.000 1.038 240 K CA -0.513 55.656 56.287 -0.197 0.000 0.888 240 K CB 1.567 33.990 32.500 -0.128 0.000 1.091 240 K HN 0.148 nan 8.250 nan 0.000 0.467 241 V N 4.330 124.051 119.914 -0.321 0.000 2.540 241 V HA 0.306 4.428 4.120 0.003 0.000 0.302 241 V C -0.868 175.055 176.094 -0.285 0.000 1.035 241 V CA -1.031 61.184 62.300 -0.140 0.000 0.873 241 V CB 1.647 33.574 31.823 0.174 0.000 0.992 241 V HN 0.566 nan 8.190 nan 0.000 0.428 242 L N 6.262 127.328 121.223 -0.261 0.000 2.282 242 L HA 0.622 4.964 4.340 0.003 0.000 0.288 242 L C -0.526 176.313 176.870 -0.052 0.000 1.033 242 L CA 0.240 54.961 54.840 -0.198 0.000 0.807 242 L CB 0.997 42.766 42.059 -0.485 0.000 1.209 242 L HN 0.551 nan 8.230 nan 0.000 0.423 243 I N 6.132 126.748 120.570 0.076 0.000 2.359 243 I HA 0.298 4.470 4.170 0.003 0.000 0.284 243 I C -0.583 175.654 176.117 0.201 0.000 1.018 243 I CA -0.755 60.628 61.300 0.137 0.000 1.173 243 I CB 1.455 39.521 38.000 0.109 0.000 1.326 243 I HN 0.220 nan 8.210 nan 0.000 0.462 244 V N 5.710 125.731 119.914 0.178 0.000 2.498 244 V HA 0.224 4.346 4.120 0.003 0.000 0.279 244 V C -0.342 175.954 176.094 0.337 0.000 1.048 244 V CA -0.322 62.118 62.300 0.233 0.000 0.967 244 V CB 1.007 32.912 31.823 0.136 0.000 0.988 244 V HN 0.639 nan 8.190 nan 0.000 0.473 245 H N 2.683 121.904 119.070 0.253 0.000 2.667 245 H HA 0.660 5.218 4.556 0.003 0.000 0.353 245 H C -0.285 175.155 175.328 0.188 0.000 1.072 245 H CA -0.185 55.991 56.048 0.212 0.000 1.214 245 H CB 1.605 31.518 29.762 0.251 0.000 1.600 245 H HN 0.804 nan 8.280 nan 0.000 0.527 246 S N 4.558 120.446 115.700 0.313 0.000 2.570 246 S HA 0.472 4.943 4.470 0.003 0.000 0.286 246 S C -1.210 173.496 174.600 0.177 0.000 1.099 246 S CA -0.948 57.395 58.200 0.238 0.000 0.913 246 S CB 2.469 65.795 63.200 0.210 0.000 1.085 246 S HN 0.612 nan 8.310 nan 0.000 0.480 247 Q N 0.613 120.473 119.800 0.100 0.000 2.406 247 Q HA 0.502 4.844 4.340 0.003 0.000 0.244 247 Q C 0.066 176.065 176.000 -0.001 0.000 0.884 247 Q CA -0.329 55.498 55.803 0.041 0.000 0.813 247 Q CB 1.678 30.441 28.738 0.041 0.000 1.368 247 Q HN 0.976 nan 8.270 nan 0.000 0.439 248 A N 3.144 125.941 122.820 -0.038 0.000 2.119 248 A HA -0.034 4.288 4.320 0.003 0.000 0.216 248 A C 1.197 178.730 177.584 -0.085 0.000 1.152 248 A CA 1.557 53.548 52.037 -0.076 0.000 0.708 248 A CB 0.155 19.079 19.000 -0.127 0.000 0.805 248 A HN 0.625 nan 8.150 nan 0.000 0.460 249 N N -1.786 116.884 118.700 -0.050 0.000 2.266 249 N HA 0.144 4.886 4.740 0.003 0.000 0.217 249 N C 0.159 175.675 175.510 0.009 0.000 1.211 249 N CA 0.021 53.054 53.050 -0.028 0.000 0.881 249 N CB 0.526 39.005 38.487 -0.013 0.000 1.153 249 N HN 0.323 nan 8.380 nan 0.000 0.489 250 R N 0.196 120.699 120.500 0.006 0.000 2.668 250 R HA 0.241 4.583 4.340 0.003 0.000 0.272 250 R C -1.523 174.761 176.300 -0.027 0.000 1.019 250 R CA -0.636 55.474 56.100 0.017 0.000 0.894 250 R CB 0.926 31.254 30.300 0.047 0.000 1.228 250 R HN 0.027 nan 8.270 nan 0.000 0.460 251 D N 1.254 121.636 120.400 -0.031 0.000 2.449 251 D HA 0.086 4.728 4.640 0.003 0.000 0.236 251 D C -0.137 176.067 176.300 -0.161 0.000 1.149 251 D CA 0.860 54.767 54.000 -0.154 0.000 0.878 251 D CB 1.380 42.185 40.800 0.008 0.000 1.198 251 D HN 0.411 nan 8.370 nan 0.000 0.446 252 T N -0.274 114.082 114.554 -0.330 0.000 2.864 252 T HA 0.598 4.950 4.350 0.003 0.000 0.299 252 T C -1.370 173.145 174.700 -0.309 0.000 1.166 252 T CA -0.999 60.963 62.100 -0.230 0.000 1.007 252 T CB 1.024 69.802 68.868 -0.150 0.000 1.219 252 T HN 0.513 nan 8.240 nan 0.000 0.506 253 R N 1.951 122.328 120.500 -0.204 0.000 2.629 253 R HA 0.399 4.741 4.340 0.003 0.000 0.275 253 R C -3.213 172.850 176.300 -0.395 0.000 1.719 253 R CA -1.782 54.216 56.100 -0.170 0.000 1.472 253 R CB 0.736 31.075 30.300 0.066 0.000 1.237 253 R HN 0.311 nan 8.270 nan 0.000 0.589 254 P HA 0.055 nan 4.420 nan 0.000 0.271 254 P C -1.097 175.442 177.300 -1.269 0.000 1.218 254 P CA 0.084 62.544 63.100 -1.067 0.000 0.780 254 P CB 0.491 31.474 31.700 -1.194 0.000 0.901 255 H N 1.496 119.975 119.070 -0.984 0.000 2.947 255 H HA 0.508 5.066 4.556 0.003 0.000 0.354 255 H C -1.677 173.476 175.328 -0.291 0.000 1.085 255 H CA -0.911 54.768 56.048 -0.616 0.000 1.253 255 H CB 0.838 30.496 29.762 -0.173 0.000 1.757 255 H HN 0.176 nan 8.280 nan 0.000 0.523 256 L N 6.823 127.838 121.223 -0.347 0.000 2.270 256 L HA 0.397 4.739 4.340 0.003 0.000 0.286 256 L C -0.930 175.920 176.870 -0.033 0.000 1.059 256 L CA -0.156 54.702 54.840 0.030 0.000 0.839 256 L CB -0.090 41.968 42.059 -0.002 0.000 1.221 256 L HN 0.623 nan 8.230 nan 0.000 0.431 257 I N 6.486 127.257 120.570 0.336 0.000 2.494 257 I HA 0.268 4.439 4.170 0.003 0.000 0.289 257 I C 1.400 177.655 176.117 0.231 0.000 1.106 257 I CA 0.851 62.370 61.300 0.365 0.000 1.369 257 I CB 0.039 38.250 38.000 0.351 0.000 1.410 257 I HN 0.907 nan 8.210 nan 0.000 0.523 258 G N 4.088 112.956 108.800 0.113 0.000 2.213 258 G HA2 -0.155 3.807 3.960 0.003 0.000 0.226 258 G HA3 -0.155 3.807 3.960 0.003 0.000 0.226 258 G C 0.294 175.268 174.900 0.123 0.000 0.992 258 G CA -0.239 44.874 45.100 0.022 0.000 0.632 258 G HN 0.958 nan 8.290 nan 0.000 0.511 259 G N -1.363 107.416 108.800 -0.035 0.000 3.243 259 G HA2 0.767 4.729 3.960 0.003 0.000 0.248 259 G HA3 0.767 4.729 3.960 0.003 0.000 0.248 259 G C -0.903 173.431 174.900 -0.944 0.000 1.267 259 G CA -0.169 44.697 45.100 -0.391 0.000 0.906 259 G HN 0.616 nan 8.290 nan 0.000 0.592 260 H N -2.543 115.994 119.070 -0.889 0.000 2.960 260 H HA 0.555 5.112 4.556 0.003 0.000 0.323 260 H C -0.084 174.948 175.328 -0.493 0.000 1.326 260 H CA -0.182 55.602 56.048 -0.441 0.000 1.124 260 H CB 1.808 31.468 29.762 -0.169 0.000 1.853 260 H HN 0.786 nan 8.280 nan 0.000 0.536 261 G N 0.277 109.012 108.800 -0.108 0.000 2.504 261 G HA2 0.133 4.095 3.960 0.003 0.000 0.326 261 G HA3 0.133 4.095 3.960 0.003 0.000 0.326 261 G C -0.206 174.558 174.900 -0.227 0.000 1.073 261 G CA -0.375 44.462 45.100 -0.438 0.000 1.030 261 G HN 0.576 nan 8.290 nan 0.000 0.448 262 D N 1.233 121.611 120.400 -0.035 0.000 2.097 262 D HA -0.066 4.576 4.640 0.003 0.000 0.195 262 D C -0.083 175.845 176.300 -0.620 0.000 0.989 262 D CA 1.584 55.452 54.000 -0.219 0.000 0.827 262 D CB 0.090 40.862 40.800 -0.047 0.000 0.966 262 D HN 0.505 nan 8.370 nan 0.000 0.456 263 Y N -0.864 119.328 120.300 -0.180 0.000 2.373 263 Y HA 0.476 5.028 4.550 0.003 0.000 0.336 263 Y C -0.439 175.136 175.900 -0.542 0.000 0.979 263 Y CA -0.931 56.906 58.100 -0.438 0.000 1.080 263 Y CB 2.285 40.383 38.460 -0.604 0.000 1.190 263 Y HN -0.415 nan 8.280 nan 0.000 0.446 264 V N 2.748 122.368 119.914 -0.490 0.000 2.443 264 V HA 0.208 4.330 4.120 0.003 0.000 0.293 264 V C -0.956 174.938 176.094 -0.333 0.000 1.021 264 V CA -1.154 60.878 62.300 -0.446 0.000 0.848 264 V CB 1.386 32.839 31.823 -0.616 0.000 0.998 264 V HN 0.782 nan 8.190 nan 0.000 0.424 265 W N 4.096 125.403 121.300 0.012 0.000 2.072 265 W HA 0.327 4.989 4.660 0.003 0.000 0.413 265 W C 1.088 177.610 176.519 0.005 0.000 0.865 265 W CA -0.248 57.125 57.345 0.046 0.000 1.579 265 W CB 0.550 30.085 29.460 0.125 0.000 1.720 265 W HN 0.818 nan 8.180 nan 0.000 0.301 266 A N 1.820 124.726 122.820 0.144 0.000 1.969 266 A HA -0.188 4.134 4.320 0.003 0.000 0.218 266 A C 2.124 179.794 177.584 0.144 0.000 1.169 266 A CA 2.181 54.317 52.037 0.165 0.000 0.635 266 A CB -0.585 18.524 19.000 0.183 0.000 0.810 266 A HN 0.478 nan 8.150 nan 0.000 0.445 267 T N -4.418 110.203 114.554 0.113 0.000 3.088 267 T HA 0.347 4.698 4.350 0.003 0.000 0.259 267 T C 1.490 176.165 174.700 -0.042 0.000 1.122 267 T CA 1.192 63.322 62.100 0.050 0.000 1.095 267 T CB -0.152 68.743 68.868 0.045 0.000 0.930 267 T HN 1.691 nan 8.240 nan 0.000 0.508 268 G N 1.334 110.119 108.800 -0.025 0.000 2.179 268 G HA2 -0.211 3.751 3.960 0.003 0.000 0.260 268 G HA3 -0.211 3.751 3.960 0.003 0.000 0.260 268 G C -0.074 174.486 174.900 -0.566 0.000 0.977 268 G CA 0.141 45.103 45.100 -0.230 0.000 0.641 268 G HN 0.625 nan 8.290 nan 0.000 0.533 269 K N 0.087 120.276 120.400 -0.352 0.000 2.265 269 K HA 0.569 4.891 4.320 0.003 0.000 0.267 269 K C 0.629 177.127 176.600 -0.171 0.000 0.994 269 K CA -1.099 54.944 56.287 -0.406 0.000 0.860 269 K CB 0.846 33.227 32.500 -0.197 0.000 1.099 269 K HN 0.146 nan 8.250 nan 0.000 0.448 270 F N 0.657 120.537 119.950 -0.116 0.000 2.502 270 F HA -0.080 4.449 4.527 0.004 0.000 0.298 270 F C 1.455 177.311 175.800 0.092 0.000 1.111 270 F CA 0.224 58.133 58.000 -0.151 0.000 1.445 270 F CB 0.147 38.959 39.000 -0.314 0.000 1.081 270 F HN 0.428 nan 8.300 nan 0.000 0.558 271 N N -0.355 118.477 118.700 0.220 0.000 2.463 271 N HA -0.022 4.720 4.740 0.003 0.000 0.181 271 N C 0.184 175.797 175.510 0.172 0.000 1.078 271 N CA 0.574 53.730 53.050 0.178 0.000 0.902 271 N CB -0.191 38.369 38.487 0.122 0.000 0.970 271 N HN -0.000 nan 8.380 nan 0.000 0.451 272 T N 3.200 117.872 114.554 0.198 0.000 2.728 272 T HA 0.292 4.644 4.350 0.003 0.000 0.296 272 T C -2.471 172.378 174.700 0.248 0.000 0.940 272 T CA -1.278 60.929 62.100 0.178 0.000 1.013 272 T CB 1.697 70.649 68.868 0.139 0.000 0.912 272 T HN -0.033 nan 8.240 nan 0.000 0.484 273 P HA 0.132 nan 4.420 nan 0.000 0.266 273 P C -2.330 174.967 177.300 -0.005 0.000 1.195 273 P CA -1.077 62.089 63.100 0.111 0.000 0.768 273 P CB -0.274 31.460 31.700 0.056 0.000 0.838 274 P HA 0.116 nan 4.420 nan 0.000 0.275 274 P C -0.518 176.622 177.300 -0.266 0.000 1.227 274 P CA -0.001 62.784 63.100 -0.524 0.000 0.781 274 P CB 0.676 31.673 31.700 -1.172 0.000 0.906 275 D N 0.462 120.729 120.400 -0.221 0.000 2.368 275 D HA 0.220 4.862 4.640 0.003 0.000 0.240 275 D C 0.275 176.440 176.300 -0.226 0.000 1.169 275 D CA 0.179 54.084 54.000 -0.157 0.000 0.906 275 D CB 0.724 41.468 40.800 -0.092 0.000 1.187 275 D HN 0.183 nan 8.370 nan 0.000 0.435 276 V N -2.421 117.373 119.914 -0.200 0.000 2.914 276 V HA 0.438 4.560 4.120 0.003 0.000 0.314 276 V C -0.371 175.586 176.094 -0.229 0.000 1.084 276 V CA -0.980 61.144 62.300 -0.292 0.000 0.963 276 V CB 2.076 33.709 31.823 -0.317 0.000 1.025 276 V HN 0.512 nan 8.190 nan 0.000 0.432 277 D N 0.175 120.410 120.400 -0.275 0.000 2.837 277 D HA -0.138 4.504 4.640 0.003 0.000 0.230 277 D C 0.191 176.438 176.300 -0.089 0.000 1.152 277 D CA 1.012 54.886 54.000 -0.210 0.000 0.736 277 D CB -0.664 40.015 40.800 -0.202 0.000 1.084 277 D HN 0.803 nan 8.370 nan 0.000 0.429 278 Q N 0.193 119.967 119.800 -0.043 0.000 2.332 278 Q HA 0.108 4.450 4.340 0.003 0.000 0.263 278 Q C 1.778 177.945 176.000 0.277 0.000 0.979 278 Q CA 0.261 56.131 55.803 0.110 0.000 0.885 278 Q CB 0.976 29.779 28.738 0.108 0.000 1.218 278 Q HN 0.598 nan 8.270 nan 0.000 0.405 279 E N 1.025 121.389 120.200 0.274 0.000 2.075 279 E HA 0.017 4.369 4.350 0.003 0.000 0.190 279 E C -0.315 176.420 176.600 0.225 0.000 0.969 279 E CA 0.612 57.159 56.400 0.245 0.000 0.815 279 E CB 0.356 30.187 29.700 0.218 0.000 0.776 279 E HN 0.360 nan 8.360 nan 0.000 0.457 280 T N 1.078 115.783 114.554 0.252 0.000 2.991 280 T HA 0.380 4.732 4.350 0.003 0.000 0.303 280 T C -1.458 173.373 174.700 0.219 0.000 1.015 280 T CA -0.867 61.277 62.100 0.074 0.000 1.007 280 T CB 0.805 69.668 68.868 -0.010 0.000 1.034 280 T HN 0.366 nan 8.240 nan 0.000 0.446 281 W N 2.248 123.583 121.300 0.057 0.000 2.594 281 W HA 0.876 5.538 4.660 0.003 0.000 0.365 281 W C -1.202 175.401 176.519 0.139 0.000 1.196 281 W CA -1.455 55.939 57.345 0.081 0.000 1.258 281 W CB 0.634 30.127 29.460 0.056 0.000 1.405 281 W HN 0.511 nan 8.180 nan 0.000 0.640 282 F N 2.023 122.086 119.950 0.189 0.000 2.539 282 F HA 0.613 5.142 4.527 0.003 0.000 0.318 282 F C -1.193 174.665 175.800 0.096 0.000 1.135 282 F CA -1.660 56.379 58.000 0.064 0.000 0.915 282 F CB 0.968 39.997 39.000 0.047 0.000 1.176 282 F HN 0.251 nan 8.300 nan 0.000 0.440 283 I N 8.457 128.688 120.570 -0.565 0.000 2.410 283 I HA 0.363 4.535 4.170 0.003 0.000 0.286 283 I C -2.315 173.403 176.117 -0.666 0.000 1.009 283 I CA -2.113 58.956 61.300 -0.384 0.000 1.111 283 I CB 1.923 39.823 38.000 -0.165 0.000 1.262 283 I HN 0.373 nan 8.210 nan 0.000 0.443 284 P HA 0.109 nan 4.420 nan 0.000 0.274 284 P C 0.180 177.407 177.300 -0.123 0.000 1.231 284 P CA -0.143 62.798 63.100 -0.264 0.000 0.790 284 P CB 0.731 32.444 31.700 0.021 0.000 0.951 285 G N 0.510 109.269 108.800 -0.068 0.000 2.265 285 G HA2 0.275 4.237 3.960 0.003 0.000 0.240 285 G HA3 0.275 4.237 3.960 0.003 0.000 0.240 285 G C 1.011 175.932 174.900 0.034 0.000 1.270 285 G CA 0.390 45.482 45.100 -0.013 0.000 0.901 285 G HN 0.911 nan 8.290 nan 0.000 0.507 286 G N -0.148 108.685 108.800 0.055 0.000 2.131 286 G HA2 0.290 4.252 3.960 0.003 0.000 0.223 286 G HA3 0.290 4.252 3.960 0.003 0.000 0.223 286 G C 0.293 175.329 174.900 0.227 0.000 0.990 286 G CA 0.652 45.854 45.100 0.170 0.000 0.671 286 G HN 2.127 nan 8.290 nan 0.000 0.521 287 A N -1.275 121.611 122.820 0.109 0.000 2.594 287 A HA 1.109 5.431 4.320 0.003 0.000 0.291 287 A C -0.096 177.519 177.584 0.051 0.000 1.105 287 A CA 0.249 52.343 52.037 0.095 0.000 0.694 287 A CB 1.245 20.276 19.000 0.052 0.000 1.291 287 A HN 2.082 nan 8.150 nan 0.000 0.410 288 A N -0.456 122.376 122.820 0.021 0.000 2.356 288 A HA 0.937 5.259 4.320 0.003 0.000 0.323 288 A C 0.173 177.769 177.584 0.019 0.000 1.119 288 A CA -0.081 51.977 52.037 0.036 0.000 0.790 288 A CB 1.488 20.488 19.000 -0.000 0.000 1.273 288 A HN 2.192 nan 8.150 nan 0.000 0.452 289 G N -1.165 107.705 108.800 0.117 0.000 2.658 289 G HA2 0.816 4.777 3.960 0.003 0.000 0.292 289 G HA3 0.816 4.777 3.960 0.003 0.000 0.292 289 G C -0.922 174.114 174.900 0.227 0.000 1.320 289 G CA -0.074 45.120 45.100 0.157 0.000 0.933 289 G HN 1.784 nan 8.290 nan 0.000 0.476 290 A N -0.977 122.011 122.820 0.280 0.000 2.455 290 A HA 0.916 5.238 4.320 0.003 0.000 0.300 290 A C -0.455 177.343 177.584 0.356 0.000 1.040 290 A CA -0.005 52.239 52.037 0.344 0.000 0.697 290 A CB 1.601 20.820 19.000 0.365 0.000 1.265 290 A HN 2.144 nan 8.150 nan 0.000 0.407 291 A N 1.272 124.230 122.820 0.229 0.000 2.371 291 A HA 0.779 5.101 4.320 0.003 0.000 0.311 291 A C -1.342 176.362 177.584 0.200 0.000 1.068 291 A CA -0.393 51.645 52.037 0.001 0.000 0.744 291 A CB 0.804 19.542 19.000 -0.436 0.000 1.239 291 A HN 1.413 nan 8.150 nan 0.000 0.435 292 F N 2.534 122.540 119.950 0.093 0.000 2.444 292 F HA 0.678 5.206 4.527 0.003 0.000 0.342 292 F C -1.189 174.702 175.800 0.152 0.000 1.121 292 F CA -0.545 57.568 58.000 0.187 0.000 0.997 292 F CB 1.275 40.460 39.000 0.309 0.000 1.130 292 F HN 0.590 nan 8.300 nan 0.000 0.454 293 Y N 3.576 123.756 120.300 -0.200 0.000 2.470 293 Y HA 0.456 5.008 4.550 0.004 0.000 0.341 293 Y C -1.006 174.704 175.900 -0.317 0.000 1.021 293 Y CA -1.065 56.894 58.100 -0.236 0.000 1.025 293 Y CB 1.983 40.168 38.460 -0.458 0.000 1.266 293 Y HN 0.520 nan 8.280 nan 0.000 0.448 294 T N 7.108 121.213 114.554 -0.749 0.000 2.753 294 T HA 0.370 4.722 4.350 0.003 0.000 0.297 294 T C -0.602 173.465 174.700 -1.056 0.000 0.981 294 T CA -0.238 61.495 62.100 -0.611 0.000 0.956 294 T CB -0.379 68.347 68.868 -0.236 0.000 0.936 294 T HN 0.358 nan 8.240 nan 0.000 0.463 295 F N 2.621 122.200 119.950 -0.617 0.000 2.529 295 F HA 0.140 4.669 4.527 0.003 0.000 0.365 295 F C 1.770 177.438 175.800 -0.220 0.000 1.102 295 F CA 0.194 57.955 58.000 -0.398 0.000 1.271 295 F CB 0.798 39.677 39.000 -0.201 0.000 1.120 295 F HN 0.466 nan 8.300 nan 0.000 0.579 296 Q N 1.105 120.948 119.800 0.071 0.000 2.211 296 Q HA 0.169 4.511 4.340 0.003 0.000 0.242 296 Q C -0.365 175.661 176.000 0.044 0.000 0.825 296 Q CA 0.295 56.114 55.803 0.026 0.000 0.951 296 Q CB 1.182 29.905 28.738 -0.025 0.000 1.130 296 Q HN 0.609 nan 8.270 nan 0.000 0.496 297 Q N 1.051 120.967 119.800 0.194 0.000 2.372 297 Q HA 0.473 4.815 4.340 0.003 0.000 0.273 297 Q C -2.496 173.728 176.000 0.372 0.000 1.078 297 Q CA -1.772 54.107 55.803 0.128 0.000 0.806 297 Q CB 2.951 31.666 28.738 -0.038 0.000 1.332 297 Q HN -0.013 nan 8.270 nan 0.000 0.435 298 P HA 0.556 nan 4.420 nan 0.000 0.279 298 P C 0.030 177.567 177.300 0.394 0.000 1.276 298 P CA 0.242 63.551 63.100 0.349 0.000 0.801 298 P CB 1.107 32.974 31.700 0.278 0.000 1.127 299 G N -0.470 108.510 108.800 0.301 0.000 2.373 299 G HA2 -0.021 3.941 3.960 0.003 0.000 0.634 299 G HA3 -0.021 3.941 3.960 0.003 0.000 0.634 299 G C -1.274 173.764 174.900 0.230 0.000 1.267 299 G CA -0.783 44.440 45.100 0.206 0.000 1.008 299 G HN 0.460 nan 8.290 nan 0.000 0.497 300 I N 0.755 121.391 120.570 0.110 0.000 2.395 300 I HA 0.484 4.656 4.170 0.003 0.000 0.289 300 I C -0.163 176.017 176.117 0.105 0.000 1.023 300 I CA -0.573 60.797 61.300 0.118 0.000 1.350 300 I CB 0.313 38.290 38.000 -0.037 0.000 1.409 300 I HN 0.407 nan 8.210 nan 0.000 0.507 301 Y N 3.474 123.883 120.300 0.183 0.000 2.487 301 Y HA 0.673 5.224 4.550 0.003 0.000 0.337 301 Y C 0.448 176.528 175.900 0.301 0.000 1.076 301 Y CA -0.987 57.272 58.100 0.265 0.000 1.115 301 Y CB 1.799 40.488 38.460 0.382 0.000 1.235 301 Y HN 0.638 nan 8.280 nan 0.000 0.468 302 A N 2.072 125.176 122.820 0.473 0.000 2.324 302 A HA 0.620 4.942 4.320 0.003 0.000 0.330 302 A C -2.087 175.838 177.584 0.569 0.000 1.165 302 A CA -0.583 51.782 52.037 0.546 0.000 0.813 302 A CB 0.472 19.764 19.000 0.486 0.000 1.197 302 A HN 0.704 nan 8.150 nan 0.000 0.484 303 Y N 2.508 123.053 120.300 0.409 0.000 2.326 303 Y HA 0.531 5.083 4.550 0.003 0.000 0.331 303 Y C -0.469 175.606 175.900 0.291 0.000 0.962 303 Y CA -0.699 57.598 58.100 0.328 0.000 1.167 303 Y CB 1.665 40.353 38.460 0.381 0.000 1.148 303 Y HN 0.879 nan 8.280 nan 0.000 0.463 304 V N 3.059 122.852 119.914 -0.202 0.000 3.078 304 V HA 0.563 4.684 4.120 0.003 0.000 0.311 304 V C -0.936 175.037 176.094 -0.201 0.000 1.138 304 V CA -1.196 61.029 62.300 -0.126 0.000 1.007 304 V CB 1.970 33.637 31.823 -0.261 0.000 1.045 304 V HN 0.830 nan 8.190 nan 0.000 0.432 305 N N 1.676 120.332 118.700 -0.073 0.000 2.420 305 N HA 0.093 4.835 4.740 0.003 0.000 0.262 305 N C 0.366 175.779 175.510 -0.162 0.000 1.144 305 N CA 0.172 53.151 53.050 -0.120 0.000 0.952 305 N CB 0.221 38.655 38.487 -0.089 0.000 1.081 305 N HN 0.961 nan 8.380 nan 0.000 0.480 306 H N 3.173 122.130 119.070 -0.188 0.000 2.607 306 H HA 0.045 4.603 4.556 0.003 0.000 0.288 306 H C -0.292 174.974 175.328 -0.104 0.000 1.058 306 H CA 0.006 55.957 56.048 -0.161 0.000 1.178 306 H CB -0.093 29.552 29.762 -0.196 0.000 1.340 306 H HN 0.525 nan 8.280 nan 0.000 0.591 307 N N 1.495 120.191 118.700 -0.007 0.000 2.402 307 N HA -0.021 4.721 4.740 0.003 0.000 0.252 307 N C 1.070 176.520 175.510 -0.100 0.000 1.118 307 N CA -0.141 52.897 53.050 -0.019 0.000 0.945 307 N CB 0.433 38.910 38.487 -0.016 0.000 1.147 307 N HN 0.353 nan 8.380 nan 0.000 0.495 308 L N 3.860 125.028 121.223 -0.093 0.000 2.362 308 L HA -0.066 4.276 4.340 0.003 0.000 0.219 308 L C 1.915 178.786 176.870 0.003 0.000 1.134 308 L CA 0.639 55.434 54.840 -0.075 0.000 0.807 308 L CB -0.096 41.956 42.059 -0.012 0.000 0.927 308 L HN 0.576 nan 8.230 nan 0.000 0.447 309 I N -0.211 120.348 120.570 -0.019 0.000 2.202 309 I HA -0.241 3.931 4.170 0.003 0.000 0.242 309 I C 2.379 178.451 176.117 -0.074 0.000 1.091 309 I CA 1.300 62.587 61.300 -0.021 0.000 1.368 309 I CB -0.303 37.685 38.000 -0.021 0.000 1.058 309 I HN 0.251 nan 8.210 nan 0.000 0.410 310 E N 1.153 121.288 120.200 -0.109 0.000 2.110 310 E HA -0.214 4.138 4.350 0.003 0.000 0.193 310 E C 2.341 178.784 176.600 -0.262 0.000 0.988 310 E CA 1.333 57.635 56.400 -0.163 0.000 0.804 310 E CB -0.195 29.419 29.700 -0.144 0.000 0.745 310 E HN 0.538 nan 8.360 nan 0.000 0.458 311 A N 0.503 123.119 122.820 -0.341 0.000 1.855 311 A HA -0.088 4.234 4.320 0.003 0.000 0.215 311 A C 1.673 178.865 177.584 -0.654 0.000 1.191 311 A CA 1.122 52.784 52.037 -0.625 0.000 0.613 311 A CB -0.404 18.054 19.000 -0.904 0.000 0.829 311 A HN 0.219 nan 8.150 nan 0.000 0.442 312 F N -1.466 118.409 119.950 -0.126 0.000 2.704 312 F HA 0.224 4.753 4.527 0.003 0.000 0.304 312 F C 2.119 177.869 175.800 -0.084 0.000 1.094 312 F CA 0.042 57.986 58.000 -0.094 0.000 1.275 312 F CB 0.668 39.620 39.000 -0.080 0.000 1.073 312 F HN 0.111 nan 8.300 nan 0.000 0.586 313 E N -0.044 120.174 120.200 0.030 0.000 2.290 313 E HA 0.226 4.578 4.350 0.003 0.000 0.199 313 E C 1.917 178.471 176.600 -0.077 0.000 0.912 313 E CA 0.576 56.968 56.400 -0.013 0.000 0.924 313 E CB 0.412 30.101 29.700 -0.018 0.000 0.901 313 E HN 0.364 nan 8.360 nan 0.000 0.487 314 L N -0.868 120.281 121.223 -0.123 0.000 2.590 314 L HA 0.314 4.656 4.340 0.003 0.000 0.227 314 L C 1.247 178.014 176.870 -0.170 0.000 1.099 314 L CA 0.624 55.366 54.840 -0.164 0.000 0.872 314 L CB 0.592 42.553 42.059 -0.164 0.000 1.088 314 L HN 0.241 nan 8.230 nan 0.000 0.479 315 G N 0.181 108.854 108.800 -0.211 0.000 2.205 315 G HA2 -0.176 3.786 3.960 0.003 0.000 0.180 315 G HA3 -0.176 3.786 3.960 0.003 0.000 0.180 315 G C 0.437 175.067 174.900 -0.450 0.000 1.004 315 G CA -0.134 44.821 45.100 -0.242 0.000 0.670 315 G HN 0.290 nan 8.290 nan 0.000 0.496 316 A N 0.236 122.707 122.820 -0.582 0.000 3.118 316 A HA 0.837 5.159 4.320 0.003 0.000 0.256 316 A C 0.707 177.752 177.584 -0.899 0.000 1.667 316 A CA 1.148 52.572 52.037 -1.022 0.000 1.338 316 A CB -0.656 17.902 19.000 -0.737 0.000 1.127 316 A HN 2.018 nan 8.150 nan 0.000 0.634 317 A N 0.399 122.832 122.820 -0.646 0.000 2.408 317 A HA 0.807 5.128 4.320 0.003 0.000 0.295 317 A C -0.158 177.464 177.584 0.064 0.000 1.040 317 A CA 0.183 52.096 52.037 -0.208 0.000 0.707 317 A CB 1.031 19.804 19.000 -0.379 0.000 1.235 317 A HN 1.599 nan 8.150 nan 0.000 0.418 318 A N 1.736 124.759 122.820 0.340 0.000 2.346 318 A HA 0.896 5.218 4.320 0.003 0.000 0.313 318 A C -0.585 177.133 177.584 0.223 0.000 1.140 318 A CA -0.544 51.607 52.037 0.190 0.000 0.826 318 A CB 0.894 20.019 19.000 0.208 0.000 1.332 318 A HN 0.960 nan 8.150 nan 0.000 0.457 319 H N -1.255 117.848 119.070 0.055 0.000 2.679 319 H HA 0.582 5.140 4.556 0.003 0.000 0.367 319 H C -1.701 173.574 175.328 -0.088 0.000 1.162 319 H CA -0.434 55.676 56.048 0.104 0.000 1.181 319 H CB 1.935 31.754 29.762 0.094 0.000 1.693 319 H HN 0.516 nan 8.280 nan 0.000 0.538 320 F N 1.300 121.388 119.950 0.231 0.000 2.495 320 F HA 0.348 4.877 4.527 0.003 0.000 0.327 320 F C -0.061 175.802 175.800 0.106 0.000 1.103 320 F CA -0.804 57.236 58.000 0.067 0.000 0.949 320 F CB 1.605 40.600 39.000 -0.008 0.000 1.142 320 F HN 0.199 nan 8.300 nan 0.000 0.457 321 K N 3.291 123.798 120.400 0.179 0.000 2.293 321 K HA 0.627 4.949 4.320 0.003 0.000 0.267 321 K C -1.335 175.317 176.600 0.086 0.000 1.010 321 K CA -0.640 55.733 56.287 0.144 0.000 0.875 321 K CB 2.022 34.578 32.500 0.094 0.000 1.106 321 K HN 0.312 nan 8.250 nan 0.000 0.450 322 V N 2.709 122.688 119.914 0.108 0.000 2.487 322 V HA 0.257 4.379 4.120 0.003 0.000 0.298 322 V C 0.295 176.438 176.094 0.083 0.000 1.028 322 V CA -0.883 61.421 62.300 0.007 0.000 0.860 322 V CB 1.619 33.394 31.823 -0.079 0.000 0.991 322 V HN 0.900 nan 8.190 nan 0.000 0.427 323 T N 1.283 115.865 114.554 0.047 0.000 2.902 323 T HA 0.916 5.268 4.350 0.003 0.000 0.280 323 T C 0.290 175.040 174.700 0.083 0.000 0.992 323 T CA 0.177 62.320 62.100 0.072 0.000 1.015 323 T CB 1.770 70.671 68.868 0.054 0.000 1.044 323 T HN 1.803 nan 8.240 nan 0.000 0.520 324 G N 0.175 109.032 108.800 0.095 0.000 2.331 324 G HA2 0.142 4.104 3.960 0.003 0.000 0.402 324 G HA3 0.142 4.104 3.960 0.003 0.000 0.402 324 G C -1.331 173.644 174.900 0.125 0.000 1.275 324 G CA -0.691 44.467 45.100 0.095 0.000 1.003 324 G HN 1.003 nan 8.290 nan 0.000 0.500 325 E N -0.018 120.250 120.200 0.114 0.000 2.227 325 E HA 0.339 4.691 4.350 0.003 0.000 0.282 325 E C -0.026 176.681 176.600 0.177 0.000 1.015 325 E CA -0.896 55.587 56.400 0.139 0.000 0.823 325 E CB 0.731 30.488 29.700 0.095 0.000 1.081 325 E HN 0.562 nan 8.360 nan 0.000 0.396 326 W N 5.215 126.548 121.300 0.055 0.000 2.210 326 W HA 0.068 4.729 4.660 0.002 0.000 0.330 326 W C -0.545 176.006 176.519 0.054 0.000 1.334 326 W CA -0.154 57.227 57.345 0.059 0.000 1.227 326 W CB 0.798 30.285 29.460 0.046 0.000 1.178 326 W HN 0.500 nan 8.180 nan 0.000 0.560 327 N N 4.550 122.831 118.700 -0.697 0.000 2.546 327 N HA 0.028 4.770 4.740 0.003 0.000 0.238 327 N C 0.304 175.537 175.510 -0.462 0.000 0.984 327 N CA -0.050 52.743 53.050 -0.430 0.000 0.935 327 N CB 0.563 38.849 38.487 -0.336 0.000 1.122 327 N HN 0.383 nan 8.380 nan 0.000 0.510 328 D N 1.511 121.882 120.400 -0.048 0.000 2.277 328 D HA -0.133 4.509 4.640 0.003 0.000 0.208 328 D C 0.799 177.137 176.300 0.064 0.000 0.962 328 D CA 0.604 54.695 54.000 0.151 0.000 0.865 328 D CB 0.456 41.396 40.800 0.233 0.000 0.939 328 D HN 0.622 nan 8.370 nan 0.000 0.510 329 D N 0.855 121.254 120.400 -0.001 0.000 2.097 329 D HA -0.104 4.538 4.640 0.003 0.000 0.195 329 D C 2.282 178.572 176.300 -0.018 0.000 0.989 329 D CA 0.720 54.718 54.000 -0.003 0.000 0.827 329 D CB -0.134 40.657 40.800 -0.016 0.000 0.966 329 D HN 0.156 nan 8.370 nan 0.000 0.456 330 L N -1.172 120.006 121.223 -0.076 0.000 2.093 330 L HA 0.051 4.393 4.340 0.003 0.000 0.208 330 L C 1.244 178.098 176.870 -0.027 0.000 1.085 330 L CA 0.524 55.319 54.840 -0.075 0.000 0.755 330 L CB -0.074 41.898 42.059 -0.146 0.000 0.904 330 L HN 0.170 nan 8.230 nan 0.000 0.435 331 M N -1.292 118.302 119.600 -0.010 0.000 2.333 331 M HA 0.292 4.774 4.480 0.003 0.000 0.286 331 M C -1.454 175.073 176.300 0.378 0.000 1.113 331 M CA -0.101 55.300 55.300 0.169 0.000 0.959 331 M CB 2.301 35.038 32.600 0.229 0.000 1.776 331 M HN -0.257 nan 8.290 nan 0.000 0.492 332 T N 1.519 116.246 114.554 0.288 0.000 2.916 332 T HA 0.417 4.769 4.350 0.003 0.000 0.305 332 T C -1.416 173.373 174.700 0.148 0.000 1.119 332 T CA -0.357 61.906 62.100 0.272 0.000 1.008 332 T CB 1.911 70.903 68.868 0.207 0.000 1.129 332 T HN 0.655 nan 8.240 nan 0.000 0.480 333 S N 3.155 118.905 115.700 0.083 0.000 2.416 333 S HA 0.273 4.745 4.470 0.003 0.000 0.302 333 S C 1.421 176.038 174.600 0.029 0.000 1.120 333 S CA -0.652 57.567 58.200 0.032 0.000 1.067 333 S CB -0.144 63.043 63.200 -0.022 0.000 1.057 333 S HN 0.540 nan 8.310 nan 0.000 0.518 334 V N 5.163 125.099 119.914 0.036 0.000 2.358 334 V HA 0.064 4.185 4.120 0.003 0.000 0.246 334 V C 0.691 176.794 176.094 0.016 0.000 1.047 334 V CA 1.141 63.459 62.300 0.029 0.000 1.035 334 V CB -0.384 31.458 31.823 0.031 0.000 0.658 334 V HN 0.730 nan 8.190 nan 0.000 0.452 335 L N 0.138 121.367 121.223 0.010 0.000 2.441 335 L HA 0.763 5.104 4.340 0.003 0.000 0.270 335 L C -0.042 176.825 176.870 -0.005 0.000 0.973 335 L CA -0.479 54.363 54.840 0.002 0.000 0.842 335 L CB 1.046 43.107 42.059 0.004 0.000 1.239 335 L HN 0.051 nan 8.230 nan 0.000 0.406 336 A N 5.754 128.567 122.820 -0.013 0.000 2.425 336 A HA 0.576 4.898 4.320 0.003 0.000 0.242 336 A C -2.198 175.375 177.584 -0.018 0.000 1.077 336 A CA -0.908 51.116 52.037 -0.022 0.000 0.781 336 A CB -0.766 18.215 19.000 -0.031 0.000 1.020 336 A HN 0.666 nan 8.150 nan 0.000 0.494 337 P HA 0.073 nan 4.420 nan 0.000 0.257 337 P C -0.368 176.923 177.300 -0.016 0.000 1.162 337 P CA 1.013 64.102 63.100 -0.018 0.000 0.762 337 P CB 0.187 31.874 31.700 -0.022 0.000 0.753 338 S N 1.391 117.083 115.700 -0.013 0.000 2.565 338 S HA 0.693 5.165 4.470 0.003 0.000 0.269 338 S C 0.142 174.736 174.600 -0.009 0.000 1.153 338 S CA -0.703 57.490 58.200 -0.011 0.000 0.835 338 S CB 1.160 64.354 63.200 -0.010 0.000 1.122 338 S HN 0.484 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 3.962 3.960 0.003 0.000 0.244 339 G HA3 0.000 3.962 3.960 0.003 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