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 2ppe_1_C DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WAVVSGMNGA 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 0.000 177.607 177.584 0.038 0.000 1.274 4 A CA 0.000 52.079 52.037 0.070 0.000 0.836 4 A CB 0.000 19.069 19.000 0.116 0.000 0.831 5 T N -0.134 114.426 114.554 0.011 0.000 2.828 5 T HA 0.585 4.936 4.350 0.001 0.000 0.290 5 T C 1.559 176.240 174.700 -0.031 0.000 1.019 5 T CA 0.341 62.438 62.100 -0.005 0.000 1.031 5 T CB 1.254 70.118 68.868 -0.008 0.000 1.001 5 T HN 2.037 nan 8.240 nan 0.000 0.531 6 A N 1.244 124.043 122.820 -0.035 0.000 1.917 6 A HA 0.077 4.398 4.320 0.001 0.000 0.219 6 A C 2.652 180.195 177.584 -0.068 0.000 1.182 6 A CA 2.118 54.120 52.037 -0.059 0.000 0.633 6 A CB -1.598 17.377 19.000 -0.042 0.000 0.819 6 A HN 1.263 nan 8.150 nan 0.000 0.448 7 A N -0.445 122.346 122.820 -0.048 0.000 1.877 7 A HA -0.163 4.157 4.320 0.001 0.000 0.216 7 A C 1.924 179.477 177.584 -0.053 0.000 1.186 7 A CA 1.681 53.691 52.037 -0.045 0.000 0.620 7 A CB -0.553 18.429 19.000 -0.030 0.000 0.822 7 A HN 0.630 nan 8.150 nan 0.000 0.443 8 E N -0.314 119.858 120.200 -0.046 0.000 2.085 8 E HA -0.169 4.181 4.350 0.001 0.000 0.194 8 E C 1.864 178.417 176.600 -0.077 0.000 0.994 8 E CA 1.335 57.709 56.400 -0.043 0.000 0.801 8 E CB -0.302 29.388 29.700 -0.018 0.000 0.743 8 E HN 0.706 nan 8.360 nan 0.000 0.453 9 I N 0.968 121.459 120.570 -0.132 0.000 2.179 9 I HA -0.270 3.901 4.170 0.001 0.000 0.242 9 I C 2.489 178.483 176.117 -0.205 0.000 1.088 9 I CA 0.957 62.100 61.300 -0.262 0.000 1.357 9 I CB -0.310 37.438 38.000 -0.420 0.000 1.051 9 I HN 0.089 nan 8.210 nan 0.000 0.409 10 A N 0.569 123.302 122.820 -0.145 0.000 2.024 10 A HA -0.119 4.202 4.320 0.001 0.000 0.220 10 A C 2.342 179.875 177.584 -0.086 0.000 1.164 10 A CA 1.834 53.805 52.037 -0.109 0.000 0.643 10 A CB -0.618 18.334 19.000 -0.081 0.000 0.806 10 A HN 0.465 nan 8.150 nan 0.000 0.451 11 A N -1.007 121.767 122.820 -0.076 0.000 2.238 11 A HA 0.468 4.789 4.320 0.001 0.000 0.210 11 A C 0.840 178.393 177.584 -0.052 0.000 1.179 11 A CA -0.254 51.750 52.037 -0.055 0.000 0.827 11 A CB -0.238 18.737 19.000 -0.042 0.000 0.856 11 A HN 0.418 nan 8.150 nan 0.000 0.488 12 L N 0.960 122.144 121.223 -0.066 0.000 2.452 12 L HA 0.252 4.593 4.340 0.001 0.000 0.267 12 L C -2.193 174.648 176.870 -0.048 0.000 1.188 12 L CA -1.924 52.888 54.840 -0.048 0.000 0.821 12 L CB 0.236 42.267 42.059 -0.046 0.000 1.102 12 L HN 0.051 nan 8.230 nan 0.000 0.470 13 P HA 0.184 nan 4.420 nan 0.000 0.269 13 P C -0.952 176.320 177.300 -0.047 0.000 1.209 13 P CA -0.355 62.722 63.100 -0.039 0.000 0.776 13 P CB 0.584 32.264 31.700 -0.032 0.000 0.876 14 R N 1.640 122.106 120.500 -0.057 0.000 2.428 14 R HA 0.475 4.815 4.340 0.001 0.000 0.294 14 R C -0.135 176.117 176.300 -0.080 0.000 1.000 14 R CA -0.343 55.713 56.100 -0.072 0.000 0.960 14 R CB 0.820 31.074 30.300 -0.076 0.000 1.076 14 R HN 0.435 nan 8.270 nan 0.000 0.475 15 Q N 2.236 121.972 119.800 -0.107 0.000 2.275 15 Q HA 0.278 4.619 4.340 0.001 0.000 0.266 15 Q C -1.159 174.717 176.000 -0.206 0.000 1.002 15 Q CA -0.619 55.108 55.803 -0.128 0.000 0.761 15 Q CB 1.299 29.975 28.738 -0.104 0.000 1.255 15 Q HN 0.400 nan 8.270 nan 0.000 0.446 16 K N 2.306 122.594 120.400 -0.187 0.000 2.234 16 K HA 0.401 4.721 4.320 0.001 0.000 0.282 16 K C -0.820 175.613 176.600 -0.278 0.000 1.039 16 K CA -0.355 55.790 56.287 -0.236 0.000 0.928 16 K CB 1.544 33.953 32.500 -0.151 0.000 1.039 16 K HN 0.331 nan 8.250 nan 0.000 0.470 17 V N 3.120 122.768 119.914 -0.444 0.000 2.513 17 V HA 0.183 4.304 4.120 0.001 0.000 0.299 17 V C -0.509 175.430 176.094 -0.257 0.000 1.035 17 V CA -0.849 61.188 62.300 -0.438 0.000 0.889 17 V CB 1.786 33.119 31.823 -0.817 0.000 0.988 17 V HN 0.676 nan 8.190 nan 0.000 0.440 18 E N 3.581 123.701 120.200 -0.132 0.000 2.146 18 E HA 0.524 4.874 4.350 0.001 0.000 0.282 18 E C -0.710 175.921 176.600 0.052 0.000 0.989 18 E CA -0.159 56.229 56.400 -0.020 0.000 0.799 18 E CB 1.288 30.990 29.700 0.004 0.000 1.088 18 E HN 0.493 nan 8.360 nan 0.000 0.397 19 L N 2.845 124.139 121.223 0.118 0.000 2.418 19 L HA 0.451 4.792 4.340 0.001 0.000 0.265 19 L C -0.052 176.937 176.870 0.200 0.000 1.143 19 L CA -0.766 54.201 54.840 0.212 0.000 0.809 19 L CB 0.639 42.833 42.059 0.225 0.000 1.124 19 L HN 0.336 nan 8.230 nan 0.000 0.456 20 V N -2.172 117.891 119.914 0.248 0.000 2.864 20 V HA 0.508 4.628 4.120 0.001 0.000 0.314 20 V C -0.754 175.485 176.094 0.242 0.000 1.073 20 V CA -1.102 61.329 62.300 0.218 0.000 0.956 20 V CB 1.915 33.867 31.823 0.216 0.000 1.023 20 V HN 0.524 nan 8.190 nan 0.000 0.435 21 D N 3.583 124.121 120.400 0.230 0.000 2.424 21 D HA 0.360 5.000 4.640 0.001 0.000 0.244 21 D C -2.458 173.998 176.300 0.260 0.000 1.134 21 D CA -0.938 53.197 54.000 0.223 0.000 0.881 21 D CB 0.906 41.819 40.800 0.189 0.000 1.191 21 D HN 0.521 nan 8.370 nan 0.000 0.445 22 P HA 0.030 nan 4.420 nan 0.000 0.267 22 P C -1.866 175.422 177.300 -0.020 0.000 1.201 22 P CA -0.837 62.324 63.100 0.101 0.000 0.775 22 P CB 0.105 31.814 31.700 0.015 0.000 0.854 23 P HA 0.047 nan 4.420 nan 0.000 0.249 23 P C -0.166 177.075 177.300 -0.098 0.000 1.229 23 P CA 0.298 63.273 63.100 -0.210 0.000 0.788 23 P CB 0.088 31.571 31.700 -0.363 0.000 1.072 24 F N -0.009 120.044 119.950 0.171 0.000 2.440 24 F HA 0.227 4.755 4.527 0.001 0.000 0.323 24 F C 1.131 177.005 175.800 0.123 0.000 1.192 24 F CA -0.427 57.653 58.000 0.134 0.000 1.252 24 F CB 0.439 39.506 39.000 0.111 0.000 1.214 24 F HN -0.358 nan 8.300 nan 0.000 0.578 25 V N 0.858 120.942 119.914 0.282 0.000 2.656 25 V HA 0.188 4.309 4.120 0.001 0.000 0.307 25 V C -0.031 176.171 176.094 0.180 0.000 1.051 25 V CA -1.069 61.324 62.300 0.155 0.000 0.893 25 V CB 1.499 33.350 31.823 0.047 0.000 0.999 25 V HN 0.809 nan 8.190 nan 0.000 0.426 26 H N 3.002 122.209 119.070 0.228 0.000 2.913 26 H HA 0.382 4.939 4.556 0.001 0.000 0.365 26 H C 0.244 175.755 175.328 0.305 0.000 1.155 26 H CA 0.012 56.197 56.048 0.228 0.000 1.417 26 H CB 0.879 30.774 29.762 0.221 0.000 1.386 26 H HN 0.785 nan 8.280 nan 0.000 0.614 27 A N 3.613 126.678 122.820 0.407 0.000 2.546 27 A HA 0.151 4.471 4.320 0.001 0.000 0.243 27 A C 0.147 177.985 177.584 0.423 0.000 1.063 27 A CA 0.420 52.623 52.037 0.277 0.000 0.757 27 A CB -0.456 18.639 19.000 0.157 0.000 0.991 27 A HN 1.020 nan 8.150 nan 0.000 0.503 28 H N -0.080 119.086 119.070 0.161 0.000 2.948 28 H HA 0.685 5.241 4.556 0.001 0.000 0.315 28 H C -1.224 174.173 175.328 0.116 0.000 1.360 28 H CA -0.217 55.934 56.048 0.172 0.000 1.125 28 H CB 0.896 30.747 29.762 0.147 0.000 1.844 28 H HN 0.577 nan 8.280 nan 0.000 0.529 29 S N -0.458 115.363 115.700 0.201 0.000 2.501 29 S HA 0.188 4.658 4.470 0.001 0.000 0.301 29 S C 0.740 175.496 174.600 0.260 0.000 1.096 29 S CA -0.482 57.774 58.200 0.093 0.000 1.063 29 S CB 1.821 65.059 63.200 0.064 0.000 1.042 29 S HN 0.677 nan 8.310 nan 0.000 0.494 30 Q N 1.711 121.554 119.800 0.071 0.000 2.049 30 Q HA 0.066 4.406 4.340 0.001 0.000 0.198 30 Q C 0.152 176.279 176.000 0.212 0.000 0.971 30 Q CA 0.972 56.825 55.803 0.083 0.000 0.833 30 Q CB -0.023 28.585 28.738 -0.215 0.000 0.896 30 Q HN 0.582 nan 8.270 nan 0.000 0.434 31 V N 1.654 121.612 119.914 0.073 0.000 2.583 31 V HA 0.259 4.380 4.120 0.001 0.000 0.287 31 V C 0.045 176.079 176.094 -0.100 0.000 1.051 31 V CA -0.652 61.663 62.300 0.026 0.000 1.010 31 V CB 0.990 32.793 31.823 -0.033 0.000 0.988 31 V HN 0.242 nan 8.190 nan 0.000 0.478 32 A N 4.168 126.798 122.820 -0.315 0.000 2.488 32 A HA 0.241 4.562 4.320 0.001 0.000 0.249 32 A C 0.379 177.793 177.584 -0.284 0.000 1.083 32 A CA -0.214 51.429 52.037 -0.656 0.000 0.768 32 A CB -0.205 18.459 19.000 -0.560 0.000 1.017 32 A HN 0.898 nan 8.150 nan 0.000 0.496 33 E N 2.143 122.200 120.200 -0.238 0.000 1.996 33 E HA 0.444 4.794 4.350 0.001 0.000 0.280 33 E C 0.918 177.458 176.600 -0.101 0.000 1.092 33 E CA 0.651 56.977 56.400 -0.122 0.000 0.862 33 E CB 0.388 30.040 29.700 -0.080 0.000 1.066 33 E HN 1.259 nan 8.360 nan 0.000 0.396 34 G N 2.644 111.396 108.800 -0.080 0.000 2.693 34 G HA2 -0.218 3.742 3.960 0.001 0.000 0.226 34 G HA3 -0.218 3.742 3.960 0.001 0.000 0.226 34 G C 0.430 175.297 174.900 -0.055 0.000 1.354 34 G CA -0.816 44.249 45.100 -0.057 0.000 0.873 34 G HN 0.717 nan 8.290 nan 0.000 0.562 35 G N -0.048 108.732 108.800 -0.033 0.000 2.611 35 G HA2 0.586 4.547 3.960 0.001 0.000 0.273 35 G HA3 0.586 4.547 3.960 0.001 0.000 0.273 35 G C -1.983 172.911 174.900 -0.011 0.000 1.305 35 G CA 0.006 45.095 45.100 -0.019 0.000 1.010 35 G HN 0.713 nan 8.290 nan 0.000 0.509 36 P HA 0.176 nan 4.420 nan 0.000 0.266 36 P C -0.381 176.954 177.300 0.058 0.000 1.195 36 P CA 0.330 63.454 63.100 0.040 0.000 0.768 36 P CB 0.560 32.306 31.700 0.076 0.000 0.838 37 K N 0.285 120.725 120.400 0.066 0.000 2.433 37 K HA 0.629 4.949 4.320 0.001 0.000 0.252 37 K C -1.292 175.366 176.600 0.096 0.000 1.015 37 K CA -1.161 55.160 56.287 0.055 0.000 0.860 37 K CB 1.059 33.562 32.500 0.005 0.000 1.359 37 K HN -0.020 nan 8.250 nan 0.000 0.452 38 V N 1.959 121.892 119.914 0.032 0.000 2.348 38 V HA 0.153 4.274 4.120 0.001 0.000 0.270 38 V C -0.388 175.672 176.094 -0.057 0.000 1.037 38 V CA -0.790 61.515 62.300 0.008 0.000 0.872 38 V CB 1.058 32.840 31.823 -0.068 0.000 1.002 38 V HN 0.473 nan 8.190 nan 0.000 0.464 39 V N 5.171 125.045 119.914 -0.067 0.000 2.383 39 V HA 0.350 4.470 4.120 0.001 0.000 0.275 39 V C 0.209 176.127 176.094 -0.294 0.000 1.036 39 V CA -0.603 61.586 62.300 -0.184 0.000 0.889 39 V CB 1.138 32.901 31.823 -0.099 0.000 0.985 39 V HN 0.883 nan 8.190 nan 0.000 0.459 40 E N 4.394 124.336 120.200 -0.431 0.000 2.175 40 E HA 0.634 4.985 4.350 0.001 0.000 0.278 40 E C -1.377 174.879 176.600 -0.573 0.000 0.969 40 E CA -0.247 55.950 56.400 -0.337 0.000 0.796 40 E CB 1.635 31.214 29.700 -0.202 0.000 1.104 40 E HN 0.553 nan 8.360 nan 0.000 0.395 41 F N 0.505 120.412 119.950 -0.072 0.000 2.577 41 F HA 0.467 4.994 4.527 0.001 0.000 0.318 41 F C 0.116 175.900 175.800 -0.027 0.000 1.065 41 F CA -0.734 57.230 58.000 -0.059 0.000 0.929 41 F CB 2.441 41.407 39.000 -0.058 0.000 1.237 41 F HN 0.159 nan 8.300 nan 0.000 0.468 42 T N 3.451 118.110 114.554 0.176 0.000 2.881 42 T HA 0.662 5.012 4.350 0.001 0.000 0.290 42 T C -0.699 174.075 174.700 0.124 0.000 1.000 42 T CA -0.672 61.499 62.100 0.118 0.000 0.978 42 T CB 1.316 70.225 68.868 0.068 0.000 0.997 42 T HN 0.413 nan 8.240 nan 0.000 0.443 43 M N 2.801 122.472 119.600 0.118 0.000 2.326 43 M HA 0.482 4.962 4.480 0.001 0.000 0.292 43 M C -1.107 175.270 176.300 0.128 0.000 1.081 43 M CA -0.970 54.410 55.300 0.133 0.000 0.919 43 M CB 2.538 35.231 32.600 0.155 0.000 1.634 43 M HN 0.257 nan 8.290 nan 0.000 0.451 44 V N 3.998 123.976 119.914 0.106 0.000 2.481 44 V HA 0.456 4.577 4.120 0.001 0.000 0.286 44 V C -0.050 176.073 176.094 0.047 0.000 1.042 44 V CA -0.615 61.728 62.300 0.071 0.000 0.928 44 V CB 1.831 33.684 31.823 0.051 0.000 0.986 44 V HN 0.688 nan 8.190 nan 0.000 0.462 45 I N 4.514 125.074 120.570 -0.017 0.000 2.371 45 I HA 0.282 4.452 4.170 0.001 0.000 0.290 45 I C 0.232 176.268 176.117 -0.134 0.000 1.028 45 I CA 0.026 61.232 61.300 -0.157 0.000 1.345 45 I CB 0.593 38.389 38.000 -0.339 0.000 1.407 45 I HN 0.539 nan 8.210 nan 0.000 0.501 46 E N 6.863 126.984 120.200 -0.132 0.000 2.129 46 E HA 0.285 4.635 4.350 0.001 0.000 0.268 46 E C -0.886 175.649 176.600 -0.108 0.000 0.900 46 E CA -0.514 55.837 56.400 -0.082 0.000 0.755 46 E CB 1.570 31.251 29.700 -0.032 0.000 1.117 46 E HN 0.509 nan 8.360 nan 0.000 0.410 47 E N 3.336 123.493 120.200 -0.072 0.000 2.105 47 E HA 0.164 4.514 4.350 0.001 0.000 0.285 47 E C -0.126 176.476 176.600 0.004 0.000 1.055 47 E CA -0.121 56.260 56.400 -0.031 0.000 0.843 47 E CB 0.738 30.457 29.700 0.031 0.000 1.067 47 E HN 0.328 nan 8.360 nan 0.000 0.398 48 K N 1.806 122.200 120.400 -0.010 0.000 2.536 48 K HA 0.436 4.756 4.320 0.001 0.000 0.269 48 K C -0.843 175.712 176.600 -0.076 0.000 0.965 48 K CA -1.100 55.173 56.287 -0.023 0.000 0.860 48 K CB 1.737 34.219 32.500 -0.030 0.000 1.423 48 K HN 0.026 nan 8.250 nan 0.000 0.438 49 K N 2.240 122.563 120.400 -0.128 0.000 2.339 49 K HA 0.266 4.587 4.320 0.001 0.000 0.286 49 K C 0.004 176.504 176.600 -0.166 0.000 1.050 49 K CA -0.371 55.778 56.287 -0.230 0.000 0.956 49 K CB 0.355 32.705 32.500 -0.251 0.000 0.990 49 K HN 0.575 nan 8.250 nan 0.000 0.475 50 I N -0.613 119.840 120.570 -0.195 0.000 2.603 50 I HA 0.441 4.612 4.170 0.001 0.000 0.300 50 I C -0.482 175.505 176.117 -0.217 0.000 1.017 50 I CA -1.268 59.928 61.300 -0.172 0.000 1.098 50 I CB 1.802 39.712 38.000 -0.150 0.000 1.279 50 I HN 0.061 nan 8.210 nan 0.000 0.437 51 V N 5.855 125.666 119.914 -0.172 0.000 2.394 51 V HA 0.272 4.393 4.120 0.001 0.000 0.282 51 V C 0.916 176.893 176.094 -0.196 0.000 1.031 51 V CA -0.357 61.834 62.300 -0.182 0.000 0.881 51 V CB 1.362 33.113 31.823 -0.120 0.000 0.982 51 V HN 0.850 nan 8.190 nan 0.000 0.451 52 I N 0.501 120.902 120.570 -0.281 0.000 4.057 52 I HA 0.444 4.615 4.170 0.001 0.000 0.334 52 I C 0.192 176.201 176.117 -0.181 0.000 1.308 52 I CA -0.009 61.118 61.300 -0.288 0.000 1.125 52 I CB 0.541 38.209 38.000 -0.552 0.000 1.034 52 I HN 0.667 nan 8.210 nan 0.000 0.401 53 D N -0.273 120.043 120.400 -0.140 0.000 2.643 53 D HA 0.101 4.741 4.640 0.001 0.000 0.283 53 D C -0.178 176.108 176.300 -0.023 0.000 1.242 53 D CA -0.345 53.633 54.000 -0.036 0.000 0.863 53 D CB 0.569 41.404 40.800 0.058 0.000 1.382 53 D HN 0.039 nan 8.370 nan 0.000 0.444 54 D N -0.830 119.573 120.400 0.006 0.000 2.363 54 D HA 0.114 4.754 4.640 0.001 0.000 0.226 54 D C 1.176 177.486 176.300 0.018 0.000 1.020 54 D CA 0.500 54.504 54.000 0.006 0.000 0.892 54 D CB -0.280 40.526 40.800 0.010 0.000 0.900 54 D HN 0.440 nan 8.370 nan 0.000 0.531 55 A N -0.270 122.571 122.820 0.036 0.000 2.308 55 A HA 0.576 4.897 4.320 0.001 0.000 0.217 55 A C 1.876 179.483 177.584 0.037 0.000 1.216 55 A CA 0.258 52.328 52.037 0.056 0.000 0.864 55 A CB -0.437 18.635 19.000 0.120 0.000 0.902 55 A HN 0.521 nan 8.150 nan 0.000 0.499 56 G N -0.731 108.068 108.800 -0.002 0.000 2.143 56 G HA2 -0.233 3.727 3.960 0.001 0.000 0.249 56 G HA3 -0.233 3.727 3.960 0.001 0.000 0.249 56 G C 0.333 175.202 174.900 -0.051 0.000 0.981 56 G CA 0.344 45.428 45.100 -0.027 0.000 0.665 56 G HN 0.599 nan 8.290 nan 0.000 0.528 57 T N 1.298 115.809 114.554 -0.073 0.000 2.902 57 T HA 0.387 4.738 4.350 0.001 0.000 0.301 57 T C 0.381 174.937 174.700 -0.240 0.000 1.012 57 T CA 0.631 62.638 62.100 -0.156 0.000 1.151 57 T CB 1.072 69.735 68.868 -0.342 0.000 0.946 57 T HN 0.467 nan 8.240 nan 0.000 0.542 58 E N 1.573 121.656 120.200 -0.195 0.000 2.191 58 E HA 0.568 4.918 4.350 0.001 0.000 0.274 58 E C -0.922 175.526 176.600 -0.253 0.000 0.948 58 E CA -0.823 55.447 56.400 -0.218 0.000 0.802 58 E CB 1.823 31.436 29.700 -0.146 0.000 1.137 58 E HN 0.258 nan 8.360 nan 0.000 0.397 59 V N 2.741 122.449 119.914 -0.343 0.000 2.604 59 V HA 0.116 4.236 4.120 0.001 0.000 0.305 59 V C -0.379 175.576 176.094 -0.231 0.000 1.043 59 V CA -0.833 61.281 62.300 -0.311 0.000 0.888 59 V CB 1.664 33.094 31.823 -0.656 0.000 0.995 59 V HN 0.715 nan 8.190 nan 0.000 0.429 60 H N 3.798 122.831 119.070 -0.063 0.000 3.291 60 H HA 0.306 4.863 4.556 0.001 0.000 0.256 60 H C 0.580 175.854 175.328 -0.090 0.000 1.315 60 H CA 0.221 56.243 56.048 -0.044 0.000 1.521 60 H CB 0.634 30.405 29.762 0.016 0.000 1.621 60 H HN 0.793 nan 8.280 nan 0.000 0.498 61 A N 4.225 127.020 122.820 -0.040 0.000 2.407 61 A HA 0.310 4.630 4.320 0.001 0.000 0.248 61 A C 0.497 178.042 177.584 -0.065 0.000 1.082 61 A CA -0.194 51.821 52.037 -0.037 0.000 0.785 61 A CB 0.324 19.303 19.000 -0.034 0.000 1.020 61 A HN 0.712 nan 8.150 nan 0.000 0.489 62 M N 2.286 121.820 119.600 -0.111 0.000 2.043 62 M HA 0.478 4.958 4.480 0.001 0.000 0.322 62 M C -0.207 175.945 176.300 -0.247 0.000 0.962 62 M CA 0.079 55.255 55.300 -0.207 0.000 0.927 62 M CB 1.709 34.172 32.600 -0.227 0.000 1.466 62 M HN 0.727 nan 8.290 nan 0.000 0.412 63 A N 3.394 126.072 122.820 -0.238 0.000 2.310 63 A HA 0.731 5.052 4.320 0.001 0.000 0.304 63 A C -0.912 176.598 177.584 -0.123 0.000 1.231 63 A CA -0.555 51.404 52.037 -0.130 0.000 0.799 63 A CB 0.365 19.346 19.000 -0.032 0.000 1.162 63 A HN 0.675 nan 8.150 nan 0.000 0.486 64 F N 2.344 122.296 119.950 0.004 0.000 2.590 64 F HA 0.086 4.614 4.527 0.001 0.000 0.389 64 F C 1.463 177.300 175.800 0.061 0.000 1.049 64 F CA 1.501 59.527 58.000 0.044 0.000 1.199 64 F CB 0.015 39.108 39.000 0.156 0.000 1.058 64 F HN 0.863 nan 8.300 nan 0.000 0.556 65 N N 2.072 120.907 118.700 0.224 0.000 2.753 65 N HA -0.219 4.521 4.740 0.001 0.000 0.251 65 N C 0.966 176.545 175.510 0.115 0.000 1.097 65 N CA 1.329 54.475 53.050 0.160 0.000 0.786 65 N CB -1.107 37.492 38.487 0.186 0.000 1.137 65 N HN 1.141 nan 8.380 nan 0.000 0.566 66 G N -2.381 106.467 108.800 0.080 0.000 2.162 66 G HA2 -0.296 3.665 3.960 0.001 0.000 0.260 66 G HA3 -0.296 3.665 3.960 0.001 0.000 0.260 66 G C 0.137 175.071 174.900 0.057 0.000 0.976 66 G CA 1.422 46.551 45.100 0.048 0.000 0.655 66 G HN 1.398 nan 8.290 nan 0.000 0.533 67 T N -2.801 111.806 114.554 0.089 0.000 2.924 67 T HA 0.727 5.078 4.350 0.001 0.000 0.291 67 T C -0.619 174.134 174.700 0.089 0.000 1.045 67 T CA -0.524 61.627 62.100 0.085 0.000 1.015 67 T CB 3.010 71.940 68.868 0.104 0.000 1.103 67 T HN 0.826 nan 8.240 nan 0.000 0.496 68 V N 3.824 123.777 119.914 0.065 0.000 2.376 68 V HA 0.475 4.595 4.120 0.001 0.000 0.287 68 V C -2.112 173.986 176.094 0.007 0.000 1.015 68 V CA -1.859 60.476 62.300 0.057 0.000 0.834 68 V CB 1.316 33.196 31.823 0.096 0.000 1.001 68 V HN 0.838 nan 8.190 nan 0.000 0.428 69 P HA 0.222 nan 4.420 nan 0.000 0.274 69 P C 0.417 177.793 177.300 0.126 0.000 1.256 69 P CA 0.016 63.128 63.100 0.020 0.000 0.795 69 P CB 0.910 32.588 31.700 -0.036 0.000 1.038 70 G N 0.787 109.700 108.800 0.189 0.000 2.690 70 G HA2 0.233 4.193 3.960 0.001 0.000 0.239 70 G HA3 0.233 4.193 3.960 0.001 0.000 0.239 70 G C -2.258 172.826 174.900 0.306 0.000 1.233 70 G CA -0.726 44.553 45.100 0.300 0.000 0.847 70 G HN 0.425 nan 8.290 nan 0.000 0.588 71 P HA 0.153 nan 4.420 nan 0.000 0.274 71 P C -0.357 177.061 177.300 0.197 0.000 1.231 71 P CA -0.639 62.623 63.100 0.271 0.000 0.790 71 P CB 1.172 33.010 31.700 0.229 0.000 0.951 72 L N 2.803 124.075 121.223 0.082 0.000 2.360 72 L HA 0.238 4.579 4.340 0.001 0.000 0.276 72 L C 0.265 177.120 176.870 -0.025 0.000 1.121 72 L CA 0.297 55.051 54.840 -0.143 0.000 0.845 72 L CB -0.205 41.661 42.059 -0.321 0.000 1.143 72 L HN 0.291 nan 8.230 nan 0.000 0.452 73 M N 5.147 124.679 119.600 -0.112 0.000 2.238 73 M HA 0.447 4.928 4.480 0.001 0.000 0.350 73 M C -0.955 175.301 176.300 -0.074 0.000 1.138 73 M CA -0.671 54.484 55.300 -0.241 0.000 1.040 73 M CB 1.711 33.769 32.600 -0.903 0.000 1.639 73 M HN 0.248 nan 8.290 nan 0.000 0.451 74 V N 4.432 124.486 119.914 0.233 0.000 2.409 74 V HA 0.671 4.792 4.120 0.001 0.000 0.291 74 V C -0.166 176.075 176.094 0.245 0.000 1.020 74 V CA -0.703 61.618 62.300 0.036 0.000 0.848 74 V CB 1.546 33.139 31.823 -0.383 0.000 0.990 74 V HN 0.766 nan 8.190 nan 0.000 0.430 75 V N 1.954 121.920 119.914 0.088 0.000 3.156 75 V HA 0.754 4.875 4.120 0.001 0.000 0.311 75 V C -0.907 175.160 176.094 -0.044 0.000 1.208 75 V CA -0.849 61.522 62.300 0.119 0.000 1.063 75 V CB 2.258 34.135 31.823 0.090 0.000 1.098 75 V HN 0.809 nan 8.190 nan 0.000 0.452 76 H N -0.382 118.720 119.070 0.054 0.000 2.651 76 H HA 0.548 5.104 4.556 0.001 0.000 0.353 76 H C -0.183 175.152 175.328 0.013 0.000 1.178 76 H CA -0.340 55.736 56.048 0.046 0.000 1.224 76 H CB 1.145 30.930 29.762 0.039 0.000 1.702 76 H HN 0.889 nan 8.280 nan 0.000 0.550 77 Q N 1.128 121.014 119.800 0.143 0.000 2.283 77 Q HA -0.102 4.239 4.340 0.001 0.000 0.301 77 Q C -0.336 175.670 176.000 0.011 0.000 1.063 77 Q CA 0.619 56.462 55.803 0.067 0.000 0.952 77 Q CB 0.163 28.953 28.738 0.086 0.000 1.166 77 Q HN 0.712 nan 8.270 nan 0.000 0.381 78 D N 1.520 121.874 120.400 -0.076 0.000 2.946 78 D HA -0.174 4.466 4.640 0.001 0.000 0.202 78 D C -0.785 175.368 176.300 -0.245 0.000 1.068 78 D CA 1.142 55.041 54.000 -0.169 0.000 1.011 78 D CB -0.563 40.184 40.800 -0.088 0.000 1.105 78 D HN 0.600 nan 8.370 nan 0.000 0.425 79 D N -0.678 119.625 120.400 -0.162 0.000 2.361 79 D HA 0.181 4.821 4.640 0.001 0.000 0.239 79 D C 0.421 176.492 176.300 -0.382 0.000 1.200 79 D CA 0.309 54.226 54.000 -0.139 0.000 0.915 79 D CB 0.234 41.023 40.800 -0.018 0.000 1.170 79 D HN 0.067 nan 8.370 nan 0.000 0.444 80 Y N 0.118 120.330 120.300 -0.147 0.000 2.341 80 Y HA 0.373 4.923 4.550 0.000 0.000 0.337 80 Y C 0.282 175.991 175.900 -0.320 0.000 1.014 80 Y CA -0.742 57.207 58.100 -0.251 0.000 1.111 80 Y CB 1.183 39.536 38.460 -0.179 0.000 1.194 80 Y HN 0.111 nan 8.280 nan 0.000 0.462 81 L N 3.880 124.802 121.223 -0.501 0.000 2.272 81 L HA 0.451 4.792 4.340 0.001 0.000 0.289 81 L C -0.572 176.070 176.870 -0.380 0.000 1.032 81 L CA -0.367 54.182 54.840 -0.485 0.000 0.810 81 L CB 0.891 42.404 42.059 -0.910 0.000 1.205 81 L HN 0.720 nan 8.230 nan 0.000 0.422 82 E N 5.212 125.346 120.200 -0.110 0.000 2.141 82 E HA 0.312 4.663 4.350 0.001 0.000 0.259 82 E C -1.640 174.986 176.600 0.043 0.000 0.883 82 E CA -0.794 55.575 56.400 -0.052 0.000 0.744 82 E CB 1.557 31.226 29.700 -0.051 0.000 1.150 82 E HN 0.514 nan 8.360 nan 0.000 0.420 83 L N 4.221 125.484 121.223 0.066 0.000 2.287 83 L HA 0.446 4.787 4.340 0.001 0.000 0.287 83 L C -0.789 176.148 176.870 0.112 0.000 1.022 83 L CA -0.065 54.857 54.840 0.136 0.000 0.814 83 L CB 1.809 43.988 42.059 0.201 0.000 1.217 83 L HN 0.390 nan 8.230 nan 0.000 0.420 84 T N 6.562 121.176 114.554 0.100 0.000 2.727 84 T HA 0.421 4.771 4.350 0.001 0.000 0.298 84 T C -0.501 174.259 174.700 0.100 0.000 0.942 84 T CA -0.042 62.108 62.100 0.083 0.000 0.997 84 T CB 0.314 69.217 68.868 0.058 0.000 0.917 84 T HN 0.435 nan 8.240 nan 0.000 0.487 85 L N 5.715 127.003 121.223 0.108 0.000 2.296 85 L HA 0.662 5.003 4.340 0.001 0.000 0.286 85 L C -1.019 175.913 176.870 0.103 0.000 1.023 85 L CA -0.495 54.420 54.840 0.125 0.000 0.812 85 L CB 0.746 42.899 42.059 0.157 0.000 1.223 85 L HN 0.579 nan 8.230 nan 0.000 0.421 86 I N 4.565 125.192 120.570 0.095 0.000 2.436 86 I HA 0.388 4.559 4.170 0.001 0.000 0.289 86 I C -0.585 175.569 176.117 0.062 0.000 1.010 86 I CA -0.558 60.785 61.300 0.072 0.000 1.098 86 I CB 1.798 39.833 38.000 0.059 0.000 1.266 86 I HN 0.535 nan 8.210 nan 0.000 0.434 87 N N 8.083 126.822 118.700 0.065 0.000 2.621 87 N HA 0.432 5.173 4.740 0.001 0.000 0.237 87 N C -2.748 172.797 175.510 0.059 0.000 0.997 87 N CA -2.196 50.896 53.050 0.070 0.000 0.918 87 N CB 1.205 39.763 38.487 0.118 0.000 1.122 87 N HN 0.124 nan 8.380 nan 0.000 0.510 88 P HA 0.056 nan 4.420 nan 0.000 0.269 88 P C 0.398 177.722 177.300 0.041 0.000 1.215 88 P CA 0.035 63.157 63.100 0.037 0.000 0.780 88 P CB 0.544 32.261 31.700 0.028 0.000 0.898 89 E N -0.110 120.110 120.200 0.034 0.000 2.333 89 E HA -0.172 4.178 4.350 0.001 0.000 0.198 89 E C 0.920 177.539 176.600 0.032 0.000 1.007 89 E CA 1.441 57.860 56.400 0.032 0.000 0.845 89 E CB -1.034 28.681 29.700 0.026 0.000 0.766 89 E HN 0.466 nan 8.360 nan 0.000 0.507 90 T N -1.842 112.731 114.554 0.032 0.000 3.160 90 T HA 0.016 4.367 4.350 0.001 0.000 0.257 90 T C 0.616 175.341 174.700 0.041 0.000 1.147 90 T CA -0.116 62.004 62.100 0.033 0.000 1.064 90 T CB -0.207 68.678 68.868 0.028 0.000 0.949 90 T HN -0.023 nan 8.240 nan 0.000 0.526 91 N N 1.795 120.526 118.700 0.051 0.000 2.447 91 N HA 0.369 5.109 4.740 0.001 0.000 0.271 91 N C 1.210 176.759 175.510 0.065 0.000 1.226 91 N CA 0.173 53.268 53.050 0.074 0.000 0.980 91 N CB 1.480 40.037 38.487 0.117 0.000 1.206 91 N HN 0.422 nan 8.380 nan 0.000 0.558 92 T N -3.180 111.415 114.554 0.070 0.000 3.004 92 T HA 0.404 4.755 4.350 0.001 0.000 0.266 92 T C 0.392 175.089 174.700 -0.005 0.000 0.986 92 T CA -0.001 62.120 62.100 0.034 0.000 0.902 92 T CB -0.043 68.847 68.868 0.037 0.000 1.118 92 T HN 0.196 nan 8.240 nan 0.000 0.522 93 L N 1.523 122.718 121.223 -0.046 0.000 2.354 93 L HA 0.631 4.971 4.340 0.001 0.000 0.264 93 L C -0.046 176.597 176.870 -0.378 0.000 1.008 93 L CA -1.402 53.308 54.840 -0.218 0.000 0.819 93 L CB 2.231 44.098 42.059 -0.320 0.000 1.339 93 L HN 0.131 nan 8.230 nan 0.000 0.420 94 M N 2.311 121.724 119.600 -0.313 0.000 2.228 94 M HA 0.245 4.726 4.480 0.001 0.000 0.351 94 M C -1.076 174.953 176.300 -0.453 0.000 1.233 94 M CA 0.499 55.651 55.300 -0.247 0.000 1.129 94 M CB 0.079 32.614 32.600 -0.109 0.000 1.604 94 M HN 0.526 nan 8.290 nan 0.000 0.457 95 H N 3.318 122.386 119.070 -0.004 0.000 2.865 95 H HA 0.604 5.160 4.556 0.001 0.000 0.372 95 H C -0.816 174.530 175.328 0.029 0.000 1.173 95 H CA -0.678 55.361 56.048 -0.015 0.000 1.147 95 H CB 1.871 31.589 29.762 -0.074 0.000 1.805 95 H HN 0.782 nan 8.280 nan 0.000 0.553 96 N N 0.621 119.436 118.700 0.192 0.000 3.344 96 N HA 0.367 5.107 4.740 0.001 0.000 0.296 96 N C -1.471 174.169 175.510 0.217 0.000 1.571 96 N CA -0.712 52.439 53.050 0.168 0.000 0.844 96 N CB 1.882 40.437 38.487 0.113 0.000 1.718 96 N HN 0.616 nan 8.380 nan 0.000 0.589 97 I N -0.376 120.278 120.570 0.140 0.000 2.607 97 I HA 0.323 4.494 4.170 0.001 0.000 0.290 97 I C -1.783 174.281 176.117 -0.089 0.000 1.129 97 I CA -0.518 60.802 61.300 0.033 0.000 1.042 97 I CB 1.797 39.723 38.000 -0.123 0.000 1.242 97 I HN 0.599 nan 8.210 nan 0.000 0.421 98 D N 7.327 127.589 120.400 -0.230 0.000 2.381 98 D HA 0.309 4.949 4.640 0.001 0.000 0.235 98 D C -1.449 174.646 176.300 -0.342 0.000 1.068 98 D CA -0.032 53.820 54.000 -0.247 0.000 0.832 98 D CB 0.751 41.340 40.800 -0.351 0.000 1.101 98 D HN 0.192 nan 8.370 nan 0.000 0.515 99 F N 3.016 122.834 119.950 -0.219 0.000 2.371 99 F HA 0.239 4.767 4.527 0.001 0.000 0.363 99 F C 1.863 177.559 175.800 -0.174 0.000 1.122 99 F CA -0.467 57.380 58.000 -0.255 0.000 1.129 99 F CB 1.043 39.698 39.000 -0.574 0.000 1.173 99 F HN 0.528 nan 8.300 nan 0.000 0.489 100 H N 2.006 121.077 119.070 0.003 0.000 2.518 100 H HA -0.119 4.438 4.556 0.001 0.000 0.289 100 H C 1.903 177.150 175.328 -0.135 0.000 1.051 100 H CA 0.562 56.634 56.048 0.041 0.000 1.280 100 H CB 0.437 30.334 29.762 0.225 0.000 1.380 100 H HN 0.754 nan 8.280 nan 0.000 0.566 101 A N 1.002 123.624 122.820 -0.331 0.000 2.119 101 A HA 0.254 4.575 4.320 0.001 0.000 0.216 101 A C 1.380 178.535 177.584 -0.716 0.000 1.152 101 A CA 0.561 51.955 52.037 -1.071 0.000 0.708 101 A CB -0.014 18.485 19.000 -0.835 0.000 0.805 101 A HN 0.317 nan 8.150 nan 0.000 0.460 102 A N -0.870 121.514 122.820 -0.727 0.000 2.282 102 A HA 0.624 4.945 4.320 0.001 0.000 0.319 102 A C -0.074 177.315 177.584 -0.324 0.000 1.121 102 A CA -0.224 51.342 52.037 -0.784 0.000 0.836 102 A CB 0.527 18.781 19.000 -1.243 0.000 1.146 102 A HN 0.135 nan 8.150 nan 0.000 0.494 103 T N 0.782 115.223 114.554 -0.189 0.000 2.791 103 T HA 0.675 5.026 4.350 0.001 0.000 0.288 103 T C 0.071 174.740 174.700 -0.051 0.000 0.999 103 T CA 0.568 62.615 62.100 -0.089 0.000 0.952 103 T CB 0.840 69.681 68.868 -0.045 0.000 0.938 103 T HN 2.147 nan 8.240 nan 0.000 0.444 104 G N 1.948 110.723 108.800 -0.042 0.000 2.539 104 G HA2 0.426 4.386 3.960 0.001 0.000 0.686 104 G HA3 0.426 4.386 3.960 0.001 0.000 0.686 104 G C 0.118 175.011 174.900 -0.012 0.000 1.258 104 G CA -0.316 44.774 45.100 -0.015 0.000 0.846 104 G HN 1.724 nan 8.290 nan 0.000 0.647 105 A N -0.277 122.546 122.820 0.004 0.000 2.560 105 A HA 0.106 4.426 4.320 0.001 0.000 0.299 105 A C 1.440 179.032 177.584 0.013 0.000 1.484 105 A CA 1.587 53.633 52.037 0.014 0.000 0.749 105 A CB -1.900 17.114 19.000 0.024 0.000 1.072 105 A HN 2.565 nan 8.150 nan 0.000 0.426 106 L N -3.530 117.698 121.223 0.008 0.000 3.678 106 L HA -0.262 4.078 4.340 0.001 0.000 0.425 106 L C 1.607 178.477 176.870 -0.000 0.000 1.240 106 L CA 0.854 55.701 54.840 0.012 0.000 0.876 106 L CB -2.022 40.055 42.059 0.030 0.000 1.766 106 L HN 2.371 nan 8.230 nan 0.000 0.917 107 G N -1.686 107.099 108.800 -0.025 0.000 2.155 107 G HA2 0.035 3.996 3.960 0.001 0.000 0.257 107 G HA3 0.035 3.996 3.960 0.001 0.000 0.257 107 G C 1.122 176.006 174.900 -0.026 0.000 0.983 107 G CA 0.700 45.766 45.100 -0.057 0.000 0.676 107 G HN 1.858 nan 8.290 nan 0.000 0.528 108 G N -2.006 106.800 108.800 0.010 0.000 2.231 108 G HA2 0.143 4.104 3.960 0.001 0.000 0.206 108 G HA3 0.143 4.104 3.960 0.001 0.000 0.206 108 G C 1.843 176.784 174.900 0.068 0.000 0.996 108 G CA 1.055 46.196 45.100 0.067 0.000 0.645 108 G HN 1.799 nan 8.290 nan 0.000 0.498 109 G N 0.842 109.666 108.800 0.041 0.000 2.432 109 G HA2 0.226 4.186 3.960 0.001 0.000 0.219 109 G HA3 0.226 4.186 3.960 0.001 0.000 0.219 109 G C 1.701 176.633 174.900 0.053 0.000 1.135 109 G CA 1.792 46.920 45.100 0.047 0.000 0.767 109 G HN 1.427 nan 8.290 nan 0.000 0.550 110 G N 0.221 109.048 108.800 0.045 0.000 2.534 110 G HA2 0.053 4.014 3.960 0.001 0.000 0.217 110 G HA3 0.053 4.014 3.960 0.001 0.000 0.217 110 G C 1.426 176.353 174.900 0.045 0.000 1.128 110 G CA 0.258 45.383 45.100 0.042 0.000 0.784 110 G HN 0.440 nan 8.290 nan 0.000 0.542 111 L N 0.728 121.983 121.223 0.054 0.000 2.766 111 L HA 0.209 4.550 4.340 0.001 0.000 0.242 111 L C 1.513 178.424 176.870 0.069 0.000 1.136 111 L CA 0.697 55.571 54.840 0.057 0.000 0.933 111 L CB 0.664 42.759 42.059 0.059 0.000 1.241 111 L HN 0.245 nan 8.230 nan 0.000 0.522 112 T N -5.141 109.459 114.554 0.077 0.000 3.288 112 T HA 0.208 4.558 4.350 0.001 0.000 0.293 112 T C 0.299 175.052 174.700 0.088 0.000 1.008 112 T CA -0.425 61.730 62.100 0.092 0.000 0.929 112 T CB -0.032 68.907 68.868 0.119 0.000 1.152 112 T HN 0.059 nan 8.240 nan 0.000 0.517 113 E N 2.779 123.021 120.200 0.069 0.000 2.159 113 E HA 0.299 4.649 4.350 0.001 0.000 0.272 113 E C 0.004 176.637 176.600 0.055 0.000 1.138 113 E CA -0.207 56.229 56.400 0.060 0.000 0.915 113 E CB 0.292 30.018 29.700 0.043 0.000 1.028 113 E HN 0.705 nan 8.360 nan 0.000 0.423 114 I N 0.694 121.305 120.570 0.067 0.000 2.389 114 I HA 0.362 4.532 4.170 0.001 0.000 0.288 114 I C -0.177 175.969 176.117 0.049 0.000 0.999 114 I CA -0.931 60.407 61.300 0.063 0.000 1.129 114 I CB 1.187 39.235 38.000 0.081 0.000 1.288 114 I HN 0.169 nan 8.210 nan 0.000 0.444 115 N N 6.269 124.987 118.700 0.030 0.000 2.371 115 N HA 0.257 4.998 4.740 0.001 0.000 0.243 115 N C -2.506 173.026 175.510 0.036 0.000 1.287 115 N CA -1.032 52.027 53.050 0.016 0.000 0.911 115 N CB 0.326 38.818 38.487 0.008 0.000 1.142 115 N HN 0.456 nan 8.380 nan 0.000 0.451 116 P HA 0.056 nan 4.420 nan 0.000 0.267 116 P C 0.466 177.788 177.300 0.037 0.000 1.205 116 P CA 0.665 63.794 63.100 0.047 0.000 0.765 116 P CB 0.513 32.237 31.700 0.039 0.000 0.828 117 G N 1.511 110.335 108.800 0.041 0.000 2.176 117 G HA2 -0.180 3.780 3.960 0.001 0.000 0.232 117 G HA3 -0.180 3.780 3.960 0.001 0.000 0.232 117 G C -0.093 174.827 174.900 0.034 0.000 0.986 117 G CA -0.364 44.756 45.100 0.033 0.000 0.643 117 G HN 0.537 nan 8.290 nan 0.000 0.522 118 E N 0.021 120.246 120.200 0.041 0.000 2.263 118 E HA 0.637 4.987 4.350 0.001 0.000 0.264 118 E C 0.038 176.668 176.600 0.050 0.000 0.923 118 E CA -0.781 55.644 56.400 0.042 0.000 0.802 118 E CB 1.585 31.309 29.700 0.041 0.000 1.228 118 E HN 0.487 nan 8.360 nan 0.000 0.417 119 K N -0.404 120.025 120.400 0.048 0.000 2.433 119 K HA 0.736 5.057 4.320 0.001 0.000 0.252 119 K C -0.942 175.692 176.600 0.056 0.000 1.015 119 K CA -0.757 55.563 56.287 0.056 0.000 0.860 119 K CB 2.361 34.890 32.500 0.050 0.000 1.359 119 K HN 0.385 nan 8.250 nan 0.000 0.452 120 T N 0.184 114.777 114.554 0.066 0.000 2.853 120 T HA 0.526 4.876 4.350 0.001 0.000 0.311 120 T C -1.766 172.977 174.700 0.070 0.000 1.307 120 T CA -0.825 61.314 62.100 0.066 0.000 1.019 120 T CB 0.953 69.866 68.868 0.076 0.000 1.264 120 T HN 0.575 nan 8.240 nan 0.000 0.497 121 I N 3.771 124.378 120.570 0.061 0.000 2.447 121 I HA 0.522 4.692 4.170 0.001 0.000 0.287 121 I C -1.070 175.088 176.117 0.067 0.000 1.023 121 I CA -0.944 60.393 61.300 0.061 0.000 1.083 121 I CB 1.835 39.856 38.000 0.036 0.000 1.245 121 I HN 0.413 nan 8.210 nan 0.000 0.434 122 L N 7.234 128.512 121.223 0.092 0.000 2.322 122 L HA 0.592 4.932 4.340 0.001 0.000 0.281 122 L C -0.507 176.409 176.870 0.076 0.000 1.014 122 L CA -0.155 54.748 54.840 0.106 0.000 0.815 122 L CB 1.443 43.606 42.059 0.173 0.000 1.247 122 L HN 0.578 nan 8.230 nan 0.000 0.421 123 R N 4.656 125.196 120.500 0.067 0.000 2.494 123 R HA 0.619 4.959 4.340 0.001 0.000 0.305 123 R C -1.760 174.608 176.300 0.113 0.000 0.959 123 R CA -0.578 55.536 56.100 0.024 0.000 0.864 123 R CB 1.170 31.470 30.300 -0.001 0.000 1.159 123 R HN 0.666 nan 8.270 nan 0.000 0.446 124 F N 0.890 120.807 119.950 -0.055 0.000 2.599 124 F HA 0.512 5.040 4.527 0.000 0.000 0.311 124 F C -1.153 174.601 175.800 -0.077 0.000 1.076 124 F CA -1.244 56.715 58.000 -0.068 0.000 0.937 124 F CB 1.292 40.184 39.000 -0.180 0.000 1.282 124 F HN 0.262 nan 8.300 nan 0.000 0.460 125 K N 2.302 122.728 120.400 0.042 0.000 2.258 125 K HA 0.654 4.975 4.320 0.001 0.000 0.284 125 K C -0.386 176.144 176.600 -0.117 0.000 1.051 125 K CA -0.515 55.582 56.287 -0.316 0.000 0.923 125 K CB 1.167 33.485 32.500 -0.303 0.000 1.046 125 K HN 0.930 nan 8.250 nan 0.000 0.474 126 A N 3.954 126.611 122.820 -0.271 0.000 3.004 126 A HA 0.073 4.393 4.320 0.001 0.000 0.286 126 A C 1.053 178.583 177.584 -0.089 0.000 1.632 126 A CA -0.348 51.627 52.037 -0.102 0.000 1.339 126 A CB -0.635 18.271 19.000 -0.156 0.000 1.136 126 A HN 0.927 nan 8.150 nan 0.000 0.577 127 T N -1.372 113.144 114.554 -0.063 0.000 3.023 127 T HA 0.063 4.413 4.350 0.001 0.000 0.266 127 T C 0.671 175.376 174.700 0.009 0.000 1.093 127 T CA 0.888 62.962 62.100 -0.043 0.000 1.129 127 T CB -0.174 68.674 68.868 -0.032 0.000 0.899 127 T HN 0.499 nan 8.240 nan 0.000 0.491 128 K N 2.846 123.261 120.400 0.027 0.000 2.274 128 K HA 0.428 4.749 4.320 0.001 0.000 0.262 128 K C -2.980 173.761 176.600 0.235 0.000 0.961 128 K CA -2.469 53.896 56.287 0.131 0.000 0.833 128 K CB 1.960 34.577 32.500 0.195 0.000 1.102 128 K HN 0.133 nan 8.250 nan 0.000 0.436 129 P HA 0.263 nan 4.420 nan 0.000 0.280 129 P C -0.214 177.127 177.300 0.069 0.000 1.244 129 P CA 0.006 63.251 63.100 0.241 0.000 0.784 129 P CB 1.500 33.352 31.700 0.253 0.000 0.913 130 G N 1.175 109.893 108.800 -0.135 0.000 2.356 130 G HA2 0.316 4.276 3.960 0.001 0.000 0.300 130 G HA3 0.316 4.276 3.960 0.001 0.000 0.300 130 G C -1.092 173.401 174.900 -0.678 0.000 1.331 130 G CA -0.434 43.998 45.100 -1.113 0.000 0.905 130 G HN 0.469 nan 8.290 nan 0.000 0.587 131 V N -1.888 117.525 119.914 -0.835 0.000 2.509 131 V HA 0.900 5.020 4.120 0.001 0.000 0.284 131 V C -0.472 175.315 176.094 -0.512 0.000 1.047 131 V CA -0.795 61.278 62.300 -0.380 0.000 0.952 131 V CB 0.764 32.451 31.823 -0.227 0.000 0.988 131 V HN 0.724 nan 8.190 nan 0.000 0.469 132 F N 1.565 121.473 119.950 -0.071 0.000 2.578 132 F HA 0.631 5.158 4.527 0.001 0.000 0.311 132 F C 0.078 175.857 175.800 -0.035 0.000 1.094 132 F CA -1.009 56.991 58.000 0.000 0.000 0.923 132 F CB 2.208 41.247 39.000 0.065 0.000 1.230 132 F HN 0.400 nan 8.300 nan 0.000 0.450 133 V N 2.753 122.725 119.914 0.098 0.000 2.811 133 V HA 0.102 4.223 4.120 0.001 0.000 0.302 133 V C -0.723 175.234 176.094 -0.228 0.000 1.063 133 V CA -0.149 62.054 62.300 -0.162 0.000 1.088 133 V CB 0.633 32.294 31.823 -0.270 0.000 0.982 133 V HN 0.640 nan 8.190 nan 0.000 0.485 134 Y N 2.784 122.904 120.300 -0.299 0.000 2.499 134 Y HA 0.876 5.427 4.550 0.001 0.000 0.347 134 Y C -0.543 175.175 175.900 -0.303 0.000 0.987 134 Y CA -1.412 56.392 58.100 -0.494 0.000 1.044 134 Y CB 1.466 39.428 38.460 -0.830 0.000 1.245 134 Y HN 0.856 nan 8.280 nan 0.000 0.461 135 H N -0.041 118.983 119.070 -0.076 0.000 3.042 135 H HA 0.499 5.056 4.556 0.001 0.000 0.346 135 H C -1.421 174.045 175.328 0.231 0.000 1.294 135 H CA -1.500 54.612 56.048 0.107 0.000 1.141 135 H CB 0.747 30.511 29.762 0.004 0.000 1.872 135 H HN 1.134 nan 8.280 nan 0.000 0.541 136 C N 1.747 121.333 119.300 0.477 0.000 2.657 136 C HA 0.750 5.210 4.460 0.001 0.000 0.404 136 C C 0.700 175.898 174.990 0.346 0.000 1.291 136 C CA 0.730 59.942 59.018 0.323 0.000 2.218 136 C CB -0.943 26.901 27.740 0.174 0.000 2.687 136 C HN 1.021 nan 8.230 nan 0.000 0.634 137 A N 5.913 128.869 122.820 0.228 0.000 3.277 137 A HA 0.506 4.826 4.320 0.001 0.000 0.281 137 A C -2.969 174.698 177.584 0.138 0.000 1.179 137 A CA -0.627 51.540 52.037 0.216 0.000 0.879 137 A CB 0.247 19.390 19.000 0.239 0.000 1.374 137 A HN 0.704 nan 8.150 nan 0.000 0.590 138 P HA 0.403 nan 4.420 nan 0.000 0.282 138 P C -2.710 174.637 177.300 0.079 0.000 1.274 138 P CA -1.229 61.916 63.100 0.075 0.000 0.770 138 P CB 0.284 32.010 31.700 0.043 0.000 0.867 139 P HA -0.022 nan 4.420 nan 0.000 0.261 139 P C 1.196 178.526 177.300 0.051 0.000 1.173 139 P CA 1.523 64.657 63.100 0.056 0.000 0.760 139 P CB 0.001 31.725 31.700 0.040 0.000 0.783 140 G N 2.868 111.704 108.800 0.060 0.000 2.225 140 G HA2 -0.262 3.698 3.960 0.001 0.000 0.254 140 G HA3 -0.262 3.698 3.960 0.001 0.000 0.254 140 G C 0.496 175.452 174.900 0.093 0.000 0.988 140 G CA 0.128 45.261 45.100 0.056 0.000 0.625 140 G HN 0.511 nan 8.290 nan 0.000 0.527 141 M N 0.600 120.280 119.600 0.133 0.000 2.848 141 M HA 0.279 4.760 4.480 0.001 0.000 0.420 141 M C 1.765 178.221 176.300 0.260 0.000 1.304 141 M CA 0.053 55.500 55.300 0.245 0.000 0.844 141 M CB 0.725 33.482 32.600 0.262 0.000 1.451 141 M HN 0.043 nan 8.290 nan 0.000 0.511 142 V N 2.007 122.030 119.914 0.182 0.000 2.261 142 V HA -0.145 3.975 4.120 0.001 0.000 0.246 142 V C -0.440 175.738 176.094 0.141 0.000 1.047 142 V CA 2.217 64.612 62.300 0.159 0.000 1.015 142 V CB -1.634 30.271 31.823 0.136 0.000 0.642 142 V HN 0.268 nan 8.190 nan 0.000 0.446 143 P HA -0.161 nan 4.420 nan 0.000 0.217 143 P C 1.364 178.760 177.300 0.161 0.000 1.151 143 P CA 1.335 64.486 63.100 0.084 0.000 0.828 143 P CB -0.163 31.559 31.700 0.038 0.000 0.788 144 W N 1.497 122.825 121.300 0.048 0.000 2.338 144 W HA -0.126 4.534 4.660 0.001 0.000 0.304 144 W C 2.415 178.996 176.519 0.104 0.000 1.212 144 W CA 2.228 59.624 57.345 0.086 0.000 1.264 144 W CB -1.165 28.414 29.460 0.199 0.000 1.142 144 W HN -0.076 nan 8.180 nan 0.000 0.512 145 A N -0.332 122.513 122.820 0.041 0.000 1.877 145 A HA -0.187 4.133 4.320 0.001 0.000 0.216 145 A C 2.084 179.631 177.584 -0.061 0.000 1.186 145 A CA 2.633 54.612 52.037 -0.097 0.000 0.620 145 A CB -1.216 17.808 19.000 0.039 0.000 0.822 145 A HN 0.151 nan 8.150 nan 0.000 0.443 146 V N 0.303 120.220 119.914 0.005 0.000 2.358 146 V HA -0.202 3.918 4.120 0.001 0.000 0.246 146 V C 2.491 178.570 176.094 -0.026 0.000 1.047 146 V CA 1.931 64.221 62.300 -0.017 0.000 1.035 146 V CB -0.839 30.929 31.823 -0.092 0.000 0.658 146 V HN 0.626 nan 8.190 nan 0.000 0.452 147 V N -2.699 117.225 119.914 0.017 0.000 3.573 147 V HA 0.128 4.249 4.120 0.001 0.000 0.270 147 V C 1.537 177.718 176.094 0.145 0.000 1.221 147 V CA 1.249 63.597 62.300 0.080 0.000 1.163 147 V CB -0.210 31.756 31.823 0.238 0.000 0.847 147 V HN 0.410 nan 8.190 nan 0.000 0.468 148 S N 0.893 116.611 115.700 0.031 0.000 2.577 148 S HA 0.488 4.959 4.470 0.001 0.000 0.219 148 S C 1.582 176.252 174.600 0.116 0.000 0.962 148 S CA 0.630 58.862 58.200 0.054 0.000 0.921 148 S CB 0.321 63.357 63.200 -0.273 0.000 0.789 148 S HN 1.312 nan 8.310 nan 0.000 0.497 149 G N 1.592 110.429 108.800 0.061 0.000 2.159 149 G HA2 -0.250 3.710 3.960 0.001 0.000 0.227 149 G HA3 -0.250 3.710 3.960 0.001 0.000 0.227 149 G C 0.204 175.110 174.900 0.010 0.000 0.986 149 G CA -0.024 45.098 45.100 0.036 0.000 0.651 149 G HN 0.480 nan 8.290 nan 0.000 0.523 150 M N 1.688 121.275 119.600 -0.021 0.000 3.596 150 M HA 0.385 4.866 4.480 0.001 0.000 0.219 150 M C 0.320 176.763 176.300 0.238 0.000 1.471 150 M CA 0.231 55.518 55.300 -0.022 0.000 1.644 150 M CB -0.668 31.813 32.600 -0.199 0.000 1.083 150 M HN 0.578 nan 8.290 nan 0.000 0.579 151 N N -0.223 118.614 118.700 0.228 0.000 2.598 151 N HA 0.846 5.586 4.740 0.001 0.000 0.263 151 N C -0.806 174.578 175.510 -0.210 0.000 1.254 151 N CA -0.908 52.173 53.050 0.052 0.000 0.863 151 N CB 1.384 39.861 38.487 -0.016 0.000 1.586 151 N HN 0.158 nan 8.380 nan 0.000 0.491 152 G N -0.634 107.649 108.800 -0.862 0.000 2.896 152 G HA2 0.897 4.857 3.960 0.001 0.000 0.247 152 G HA3 0.897 4.857 3.960 0.001 0.000 0.247 152 G C -1.704 172.651 174.900 -0.908 0.000 1.187 152 G CA -0.322 44.269 45.100 -0.849 0.000 0.837 152 G HN 1.055 nan 8.290 nan 0.000 0.559 153 A N -0.945 121.440 122.820 -0.726 0.000 2.609 153 A HA 0.794 5.114 4.320 0.001 0.000 0.291 153 A C -1.070 176.476 177.584 -0.064 0.000 1.096 153 A CA -0.220 51.603 52.037 -0.358 0.000 0.684 153 A CB 1.244 19.995 19.000 -0.415 0.000 1.282 153 A HN 1.836 nan 8.150 nan 0.000 0.412 154 I N -1.613 119.005 120.570 0.079 0.000 2.892 154 I HA 0.855 5.025 4.170 0.001 0.000 0.306 154 I C -0.726 175.416 176.117 0.041 0.000 1.078 154 I CA -1.137 60.202 61.300 0.065 0.000 1.032 154 I CB 2.198 40.303 38.000 0.174 0.000 1.229 154 I HN 0.782 nan 8.210 nan 0.000 0.435 155 M N 5.095 124.687 119.600 -0.013 0.000 2.243 155 M HA 0.540 5.020 4.480 0.001 0.000 0.324 155 M C -1.785 174.549 176.300 0.058 0.000 1.031 155 M CA -0.682 54.630 55.300 0.021 0.000 0.949 155 M CB 1.730 34.295 32.600 -0.058 0.000 1.615 155 M HN 0.543 nan 8.290 nan 0.000 0.430 156 V N 6.910 126.920 119.914 0.159 0.000 2.277 156 V HA 0.317 4.438 4.120 0.001 0.000 0.269 156 V C -0.018 176.180 176.094 0.175 0.000 1.036 156 V CA -0.589 61.789 62.300 0.131 0.000 0.821 156 V CB 0.521 32.455 31.823 0.184 0.000 1.052 156 V HN 0.827 nan 8.190 nan 0.000 0.462 157 L N 6.980 128.188 121.223 -0.024 0.000 2.439 157 L HA 0.319 4.659 4.340 0.001 0.000 0.269 157 L C -2.032 174.859 176.870 0.035 0.000 1.179 157 L CA -1.500 53.293 54.840 -0.078 0.000 0.828 157 L CB 0.921 42.754 42.059 -0.377 0.000 1.106 157 L HN 0.360 nan 8.230 nan 0.000 0.467 158 P HA 0.071 nan 4.420 nan 0.000 0.269 158 P C -0.000 177.420 177.300 0.200 0.000 1.209 158 P CA -0.154 63.017 63.100 0.117 0.000 0.776 158 P CB 0.476 32.224 31.700 0.080 0.000 0.876 159 R N 1.651 122.263 120.500 0.186 0.000 2.159 159 R HA -0.128 4.212 4.340 0.001 0.000 0.237 159 R C 0.792 177.156 176.300 0.107 0.000 1.131 159 R CA 1.145 57.340 56.100 0.158 0.000 0.982 159 R CB -0.204 30.132 30.300 0.060 0.000 0.868 159 R HN 0.545 nan 8.270 nan 0.000 0.453 160 E N 0.415 120.686 120.200 0.119 0.000 2.394 160 E HA 0.148 4.499 4.350 0.001 0.000 0.191 160 E C 0.782 177.439 176.600 0.096 0.000 1.044 160 E CA 0.290 56.766 56.400 0.126 0.000 0.939 160 E CB 0.391 30.201 29.700 0.184 0.000 1.089 160 E HN 0.418 nan 8.360 nan 0.000 0.456 161 G N 1.043 109.873 108.800 0.050 0.000 2.698 161 G HA2 -0.295 3.666 3.960 0.001 0.000 0.233 161 G HA3 -0.295 3.666 3.960 0.001 0.000 0.233 161 G C -0.212 174.549 174.900 -0.233 0.000 1.352 161 G CA -0.484 44.557 45.100 -0.097 0.000 0.879 161 G HN 0.211 nan 8.290 nan 0.000 0.567 162 L N 0.467 121.464 121.223 -0.376 0.000 2.418 162 L HA 0.672 5.013 4.340 0.001 0.000 0.265 162 L C 0.583 177.134 176.870 -0.532 0.000 1.143 162 L CA -0.537 54.039 54.840 -0.440 0.000 0.809 162 L CB 1.160 42.951 42.059 -0.447 0.000 1.124 162 L HN 0.700 nan 8.230 nan 0.000 0.456 163 H N -1.264 117.744 119.070 -0.104 0.000 2.928 163 H HA 0.281 4.837 4.556 0.001 0.000 0.371 163 H C -0.864 174.438 175.328 -0.043 0.000 1.186 163 H CA -0.972 55.023 56.048 -0.090 0.000 1.134 163 H CB 1.320 31.049 29.762 -0.054 0.000 1.824 163 H HN 0.623 nan 8.280 nan 0.000 0.554 164 D N 0.032 120.378 120.400 -0.090 0.000 2.398 164 D HA 0.065 4.706 4.640 0.001 0.000 0.264 164 D C 1.573 177.888 176.300 0.024 0.000 1.263 164 D CA -0.108 53.790 54.000 -0.169 0.000 1.037 164 D CB 0.027 40.637 40.800 -0.316 0.000 1.101 164 D HN 0.672 nan 8.370 nan 0.000 0.551 165 G N -1.137 107.678 108.800 0.024 0.000 2.509 165 G HA2 -0.207 3.753 3.960 0.001 0.000 0.218 165 G HA3 -0.207 3.753 3.960 0.001 0.000 0.218 165 G C 0.969 175.888 174.900 0.032 0.000 1.124 165 G CA 0.423 45.550 45.100 0.046 0.000 0.776 165 G HN 0.427 nan 8.290 nan 0.000 0.547 166 K N -0.514 119.898 120.400 0.020 0.000 2.399 166 K HA 0.410 4.730 4.320 0.001 0.000 0.204 166 K C 1.367 177.968 176.600 0.000 0.000 1.023 166 K CA 0.435 56.727 56.287 0.009 0.000 1.127 166 K CB 0.793 33.299 32.500 0.010 0.000 0.856 166 K HN 0.188 nan 8.250 nan 0.000 0.514 167 G N 0.996 109.798 108.800 0.004 0.000 2.195 167 G HA2 -0.340 3.620 3.960 0.001 0.000 0.246 167 G HA3 -0.340 3.620 3.960 0.001 0.000 0.246 167 G C 0.015 174.967 174.900 0.087 0.000 0.984 167 G CA -0.027 45.060 45.100 -0.021 0.000 0.633 167 G HN 0.280 nan 8.290 nan 0.000 0.525 168 K N 1.386 121.819 120.400 0.055 0.000 2.412 168 K HA 0.553 4.873 4.320 0.001 0.000 0.281 168 K C 1.039 177.647 176.600 0.012 0.000 1.027 168 K CA 0.217 56.522 56.287 0.030 0.000 0.989 168 K CB 0.370 32.849 32.500 -0.034 0.000 0.935 168 K HN 0.621 nan 8.250 nan 0.000 0.475 169 A N 4.897 127.701 122.820 -0.027 0.000 2.498 169 A HA 0.234 4.555 4.320 0.001 0.000 0.239 169 A C -0.393 177.002 177.584 -0.316 0.000 1.068 169 A CA -0.029 51.847 52.037 -0.268 0.000 0.766 169 A CB 0.058 18.933 19.000 -0.207 0.000 1.003 169 A HN 0.735 nan 8.150 nan 0.000 0.497 170 L N 2.785 123.756 121.223 -0.421 0.000 2.372 170 L HA 0.390 4.731 4.340 0.001 0.000 0.273 170 L C -0.451 176.314 176.870 -0.175 0.000 0.989 170 L CA -0.223 54.341 54.840 -0.461 0.000 0.841 170 L CB 1.996 43.545 42.059 -0.849 0.000 1.225 170 L HN 0.700 nan 8.230 nan 0.000 0.414 171 T N 1.601 116.173 114.554 0.029 0.000 2.786 171 T HA 0.473 4.824 4.350 0.001 0.000 0.283 171 T C -0.594 174.254 174.700 0.247 0.000 0.992 171 T CA -0.468 61.648 62.100 0.027 0.000 0.954 171 T CB 0.720 69.535 68.868 -0.087 0.000 0.934 171 T HN 0.301 nan 8.240 nan 0.000 0.440 172 Y N 0.573 121.010 120.300 0.228 0.000 2.335 172 Y HA 0.564 5.114 4.550 0.001 0.000 0.323 172 Y C 0.634 176.531 175.900 -0.006 0.000 1.224 172 Y CA -1.196 56.932 58.100 0.047 0.000 1.241 172 Y CB 0.633 39.069 38.460 -0.041 0.000 1.235 172 Y HN 0.412 nan 8.280 nan 0.000 0.492 173 D N 0.961 121.437 120.400 0.126 0.000 2.240 173 D HA 0.057 4.697 4.640 0.001 0.000 0.206 173 D C -0.174 176.192 176.300 0.111 0.000 0.963 173 D CA 0.990 55.031 54.000 0.069 0.000 0.863 173 D CB 0.363 41.190 40.800 0.046 0.000 0.973 173 D HN 0.575 nan 8.370 nan 0.000 0.501 174 K N 0.154 120.645 120.400 0.152 0.000 2.477 174 K HA 0.619 4.939 4.320 0.001 0.000 0.255 174 K C -0.998 175.577 176.600 -0.041 0.000 0.952 174 K CA -0.688 55.619 56.287 0.034 0.000 0.826 174 K CB 3.301 35.781 32.500 -0.035 0.000 1.331 174 K HN -0.131 nan 8.250 nan 0.000 0.437 175 I N 1.715 122.151 120.570 -0.222 0.000 2.569 175 I HA 0.420 4.591 4.170 0.001 0.000 0.290 175 I C -1.864 174.036 176.117 -0.361 0.000 1.088 175 I CA -0.722 60.407 61.300 -0.285 0.000 1.047 175 I CB 1.280 39.114 38.000 -0.276 0.000 1.237 175 I HN 0.572 nan 8.210 nan 0.000 0.421 176 Y N 6.264 126.554 120.300 -0.017 0.000 2.499 176 Y HA 0.436 4.987 4.550 0.001 0.000 0.347 176 Y C -1.133 174.765 175.900 -0.003 0.000 0.987 176 Y CA -0.610 57.458 58.100 -0.054 0.000 1.044 176 Y CB 1.833 40.215 38.460 -0.130 0.000 1.245 176 Y HN 0.425 nan 8.280 nan 0.000 0.461 177 Y N 2.457 122.760 120.300 0.004 0.000 2.345 177 Y HA 0.670 5.220 4.550 0.001 0.000 0.331 177 Y C -1.515 174.294 175.900 -0.153 0.000 0.959 177 Y CA -1.802 56.258 58.100 -0.066 0.000 1.204 177 Y CB 0.806 39.236 38.460 -0.051 0.000 1.135 177 Y HN 0.358 nan 8.280 nan 0.000 0.477 178 V N 6.387 125.993 119.914 -0.514 0.000 2.333 178 V HA 0.550 4.670 4.120 0.001 0.000 0.274 178 V C 0.543 176.054 176.094 -0.972 0.000 1.028 178 V CA -0.431 61.394 62.300 -0.792 0.000 0.851 178 V CB 1.075 32.405 31.823 -0.821 0.000 1.000 178 V HN 0.993 nan 8.190 nan 0.000 0.456 179 G N 3.534 111.761 108.800 -0.956 0.000 2.319 179 G HA2 0.521 4.481 3.960 0.001 0.000 0.308 179 G HA3 0.521 4.481 3.960 0.001 0.000 0.308 179 G C -0.474 174.263 174.900 -0.271 0.000 1.117 179 G CA -0.319 44.432 45.100 -0.581 0.000 0.903 179 G HN 0.728 nan 8.290 nan 0.000 0.436 180 E N 1.512 121.635 120.200 -0.128 0.000 2.197 180 E HA 0.428 4.778 4.350 0.001 0.000 0.281 180 E C -0.717 175.852 176.600 -0.051 0.000 0.995 180 E CA -0.675 55.783 56.400 0.096 0.000 0.808 180 E CB 1.193 31.090 29.700 0.327 0.000 1.093 180 E HN 0.336 nan 8.360 nan 0.000 0.394 181 Q N 3.599 123.306 119.800 -0.155 0.000 2.310 181 Q HA 0.195 4.535 4.340 0.001 0.000 0.270 181 Q C -1.793 173.929 176.000 -0.463 0.000 1.025 181 Q CA -0.842 54.729 55.803 -0.387 0.000 0.772 181 Q CB 1.337 29.689 28.738 -0.644 0.000 1.253 181 Q HN 0.565 nan 8.270 nan 0.000 0.450 182 D N 3.451 123.626 120.400 -0.376 0.000 2.295 182 D HA 0.253 4.894 4.640 0.001 0.000 0.248 182 D C -0.782 175.245 176.300 -0.454 0.000 1.154 182 D CA -0.106 53.687 54.000 -0.346 0.000 0.857 182 D CB 0.322 41.033 40.800 -0.149 0.000 1.117 182 D HN 0.208 nan 8.370 nan 0.000 0.468 183 F N 1.160 120.942 119.950 -0.280 0.000 2.470 183 F HA 0.371 4.899 4.527 0.001 0.000 0.329 183 F C -0.321 175.208 175.800 -0.452 0.000 1.072 183 F CA -1.025 56.854 58.000 -0.202 0.000 0.989 183 F CB 1.436 40.345 39.000 -0.152 0.000 1.193 183 F HN 0.202 nan 8.300 nan 0.000 0.481 184 Y N 1.465 121.948 120.300 0.306 0.000 2.681 184 Y HA 0.486 5.037 4.550 0.001 0.000 0.347 184 Y C -0.728 175.299 175.900 0.213 0.000 1.029 184 Y CA -0.914 57.317 58.100 0.220 0.000 1.279 184 Y CB 1.089 39.645 38.460 0.161 0.000 1.096 184 Y HN 0.148 nan 8.280 nan 0.000 0.580 185 V N 4.663 124.754 119.914 0.295 0.000 2.383 185 V HA 0.369 4.490 4.120 0.001 0.000 0.275 185 V C -2.190 174.139 176.094 0.392 0.000 1.036 185 V CA -2.378 60.083 62.300 0.268 0.000 0.889 185 V CB 1.222 33.067 31.823 0.038 0.000 0.985 185 V HN 0.390 nan 8.190 nan 0.000 0.459 186 P HA 0.301 nan 4.420 nan 0.000 0.269 186 P C -0.516 176.962 177.300 0.296 0.000 1.215 186 P CA -0.154 63.127 63.100 0.301 0.000 0.780 186 P CB 0.612 32.496 31.700 0.308 0.000 0.898 187 R N 1.113 121.706 120.500 0.154 0.000 2.740 187 R HA 0.381 4.721 4.340 0.001 0.000 0.282 187 R C 0.023 176.328 176.300 0.009 0.000 0.969 187 R CA -0.814 55.298 56.100 0.019 0.000 0.918 187 R CB 1.038 31.269 30.300 -0.115 0.000 1.175 187 R HN 0.494 nan 8.270 nan 0.000 0.464 188 D N 0.419 120.803 120.400 -0.027 0.000 2.447 188 D HA -0.011 4.629 4.640 0.001 0.000 0.265 188 D C 0.433 176.712 176.300 -0.035 0.000 1.250 188 D CA -0.336 53.650 54.000 -0.024 0.000 1.046 188 D CB 0.560 41.341 40.800 -0.033 0.000 1.095 188 D HN 0.315 nan 8.370 nan 0.000 0.555 189 E N -0.905 119.279 120.200 -0.027 0.000 2.418 189 E HA -0.076 4.275 4.350 0.001 0.000 0.197 189 E C 0.557 177.135 176.600 -0.037 0.000 1.026 189 E CA 0.518 56.901 56.400 -0.027 0.000 0.862 189 E CB -0.632 29.057 29.700 -0.018 0.000 0.799 189 E HN 0.527 nan 8.360 nan 0.000 0.518 190 N N -0.333 118.339 118.700 -0.046 0.000 2.270 190 N HA 0.138 4.878 4.740 0.001 0.000 0.198 190 N C 0.833 176.296 175.510 -0.079 0.000 1.117 190 N CA 0.417 53.436 53.050 -0.052 0.000 0.845 190 N CB 0.986 39.446 38.487 -0.044 0.000 0.980 190 N HN 0.173 nan 8.380 nan 0.000 0.486 191 G N 1.280 110.018 108.800 -0.103 0.000 2.159 191 G HA2 -0.330 3.630 3.960 0.001 0.000 0.256 191 G HA3 -0.330 3.630 3.960 0.001 0.000 0.256 191 G C 0.071 174.809 174.900 -0.271 0.000 0.977 191 G CA -0.077 44.921 45.100 -0.170 0.000 0.652 191 G HN 0.361 nan 8.290 nan 0.000 0.531 192 K N 0.250 120.534 120.400 -0.194 0.000 2.205 192 K HA 0.492 4.812 4.320 0.001 0.000 0.279 192 K C 0.046 176.541 176.600 -0.174 0.000 1.027 192 K CA -0.754 55.427 56.287 -0.176 0.000 0.932 192 K CB 0.356 32.812 32.500 -0.073 0.000 1.032 192 K HN 0.171 nan 8.250 nan 0.000 0.466 193 Y N 2.727 123.039 120.300 0.020 0.000 2.497 193 Y HA 0.021 4.572 4.550 0.001 0.000 0.334 193 Y C 0.621 176.518 175.900 -0.004 0.000 1.199 193 Y CA 0.146 58.267 58.100 0.036 0.000 1.425 193 Y CB 0.705 39.202 38.460 0.061 0.000 1.291 193 Y HN 0.362 nan 8.280 nan 0.000 0.562 194 K N 3.531 124.034 120.400 0.171 0.000 2.144 194 K HA 0.338 4.658 4.320 0.001 0.000 0.270 194 K C -0.646 175.872 176.600 -0.137 0.000 1.005 194 K CA -0.783 55.470 56.287 -0.057 0.000 0.932 194 K CB 0.913 33.328 32.500 -0.142 0.000 1.021 194 K HN 0.496 nan 8.250 nan 0.000 0.462 195 K N 2.062 122.281 120.400 -0.301 0.000 2.203 195 K HA 0.391 4.712 4.320 0.001 0.000 0.251 195 K C -1.173 175.185 176.600 -0.404 0.000 0.944 195 K CA -0.756 55.414 56.287 -0.195 0.000 0.829 195 K CB 1.273 33.727 32.500 -0.076 0.000 1.125 195 K HN 0.396 nan 8.250 nan 0.000 0.430 196 Y N 0.052 120.457 120.300 0.175 0.000 2.512 196 Y HA 0.180 4.730 4.550 0.001 0.000 0.348 196 Y C 0.762 176.843 175.900 0.301 0.000 0.990 196 Y CA -0.840 57.384 58.100 0.207 0.000 1.033 196 Y CB 1.828 40.402 38.460 0.191 0.000 1.259 196 Y HN 0.530 nan 8.280 nan 0.000 0.461 197 E N 1.014 121.405 120.200 0.319 0.000 2.474 197 E HA 0.389 4.739 4.350 0.001 0.000 0.195 197 E C -0.425 176.309 176.600 0.223 0.000 1.039 197 E CA 0.037 56.586 56.400 0.247 0.000 0.881 197 E CB 0.761 30.543 29.700 0.136 0.000 0.970 197 E HN 0.558 nan 8.360 nan 0.000 0.486 198 A N 0.673 123.551 122.820 0.097 0.000 2.547 198 A HA 0.516 4.837 4.320 0.001 0.000 0.297 198 A C -2.321 174.971 177.584 -0.486 0.000 1.056 198 A CA -1.249 50.738 52.037 -0.084 0.000 0.688 198 A CB 1.453 20.453 19.000 -0.001 0.000 1.282 198 A HN -0.238 nan 8.150 nan 0.000 0.400 199 P HA -0.143 nan 4.420 nan 0.000 0.214 199 P C 1.719 179.029 177.300 0.016 0.000 1.163 199 P CA 2.419 65.294 63.100 -0.375 0.000 0.889 199 P CB 0.184 31.865 31.700 -0.032 0.000 0.790 200 G N -0.427 108.419 108.800 0.077 0.000 2.479 200 G HA2 -0.243 3.717 3.960 0.001 0.000 0.220 200 G HA3 -0.243 3.717 3.960 0.001 0.000 0.220 200 G C 1.029 175.902 174.900 -0.046 0.000 1.115 200 G CA 0.802 45.941 45.100 0.065 0.000 0.757 200 G HN 0.197 nan 8.290 nan 0.000 0.560 201 D N 0.864 121.222 120.400 -0.070 0.000 2.219 201 D HA 0.013 4.653 4.640 0.001 0.000 0.205 201 D C 2.582 178.741 176.300 -0.235 0.000 0.970 201 D CA 1.087 55.058 54.000 -0.047 0.000 0.851 201 D CB -0.191 40.669 40.800 0.101 0.000 0.943 201 D HN 0.364 nan 8.370 nan 0.000 0.488 202 A N -0.546 121.977 122.820 -0.494 0.000 2.178 202 A HA -0.030 4.290 4.320 0.001 0.000 0.211 202 A C 1.855 179.204 177.584 -0.391 0.000 1.157 202 A CA 0.034 51.535 52.037 -0.893 0.000 0.780 202 A CB -0.609 17.870 19.000 -0.868 0.000 0.828 202 A HN 0.247 nan 8.150 nan 0.000 0.476 203 Y N 0.875 120.894 120.300 -0.469 0.000 2.014 203 Y HA -0.346 4.205 4.550 0.001 0.000 0.272 203 Y C 2.373 177.974 175.900 -0.499 0.000 1.164 203 Y CA 2.633 60.263 58.100 -0.783 0.000 1.114 203 Y CB -0.187 37.695 38.460 -0.963 0.000 0.961 203 Y HN 0.472 nan 8.280 nan 0.000 0.489 204 E N -0.322 119.688 120.200 -0.317 0.000 2.051 204 E HA -0.252 4.098 4.350 0.001 0.000 0.192 204 E C 1.767 178.221 176.600 -0.243 0.000 0.991 204 E CA 1.615 57.849 56.400 -0.277 0.000 0.799 204 E CB -0.176 29.476 29.700 -0.080 0.000 0.748 204 E HN 0.548 nan 8.360 nan 0.000 0.449 205 D N -0.379 119.933 120.400 -0.147 0.000 2.144 205 D HA -0.126 4.514 4.640 0.001 0.000 0.199 205 D C 1.905 178.168 176.300 -0.062 0.000 0.984 205 D CA 1.507 55.481 54.000 -0.044 0.000 0.834 205 D CB -0.445 40.409 40.800 0.090 0.000 0.955 205 D HN 0.189 nan 8.370 nan 0.000 0.465 206 T N 0.334 114.802 114.554 -0.143 0.000 2.777 206 T HA -0.063 4.288 4.350 0.001 0.000 0.266 206 T C 2.262 176.875 174.700 -0.145 0.000 1.040 206 T CA 0.556 62.620 62.100 -0.060 0.000 1.141 206 T CB -0.239 68.641 68.868 0.020 0.000 0.868 206 T HN -0.030 nan 8.240 nan 0.000 0.444 207 V N 1.782 121.472 119.914 -0.373 0.000 2.332 207 V HA -0.203 3.917 4.120 0.001 0.000 0.248 207 V C 2.497 178.475 176.094 -0.195 0.000 1.055 207 V CA 1.705 63.787 62.300 -0.364 0.000 1.038 207 V CB -0.561 30.926 31.823 -0.560 0.000 0.651 207 V HN 0.457 nan 8.190 nan 0.000 0.450 208 K N 0.020 120.334 120.400 -0.143 0.000 2.063 208 K HA -0.170 4.150 4.320 0.001 0.000 0.208 208 K C 2.030 178.620 176.600 -0.016 0.000 1.048 208 K CA 1.774 58.021 56.287 -0.066 0.000 0.928 208 K CB -0.174 32.303 32.500 -0.039 0.000 0.713 208 K HN 0.357 nan 8.250 nan 0.000 0.442 209 V N 1.456 121.386 119.914 0.025 0.000 2.343 209 V HA -0.271 3.849 4.120 0.001 0.000 0.247 209 V C 2.375 178.527 176.094 0.098 0.000 1.051 209 V CA 1.937 64.309 62.300 0.120 0.000 1.036 209 V CB -0.420 31.539 31.823 0.227 0.000 0.654 209 V HN 0.381 nan 8.190 nan 0.000 0.451 210 M N -0.460 119.092 119.600 -0.080 0.000 2.108 210 M HA -0.209 4.272 4.480 0.001 0.000 0.261 210 M C 2.368 178.539 176.300 -0.216 0.000 1.066 210 M CA 1.905 56.967 55.300 -0.398 0.000 1.107 210 M CB -0.522 31.828 32.600 -0.416 0.000 1.356 210 M HN 0.184 nan 8.290 nan 0.000 0.406 211 R N -0.197 120.234 120.500 -0.114 0.000 2.241 211 R HA -0.096 4.244 4.340 0.001 0.000 0.224 211 R C 2.185 178.476 176.300 -0.016 0.000 1.101 211 R CA 1.696 57.757 56.100 -0.065 0.000 0.995 211 R CB -0.765 29.502 30.300 -0.056 0.000 0.870 211 R HN 0.548 nan 8.270 nan 0.000 0.463 212 T N -1.302 113.264 114.554 0.020 0.000 3.072 212 T HA 0.018 4.368 4.350 0.001 0.000 0.266 212 T C 1.125 175.872 174.700 0.078 0.000 1.127 212 T CA 0.357 62.490 62.100 0.055 0.000 1.107 212 T CB -0.252 68.667 68.868 0.085 0.000 0.910 212 T HN 0.305 nan 8.240 nan 0.000 0.513 213 L N 0.276 121.549 121.223 0.083 0.000 3.976 213 L HA -0.144 4.197 4.340 0.001 0.000 0.418 213 L C -0.432 176.568 176.870 0.217 0.000 1.177 213 L CA 0.603 55.519 54.840 0.127 0.000 0.968 213 L CB -2.874 39.226 42.059 0.068 0.000 1.933 213 L HN 0.379 nan 8.230 nan 0.000 0.976 214 T N 0.269 114.988 114.554 0.275 0.000 2.934 214 T HA 0.449 4.800 4.350 0.001 0.000 0.328 214 T C -2.236 172.550 174.700 0.145 0.000 1.068 214 T CA -1.102 61.103 62.100 0.175 0.000 1.018 214 T CB 1.801 70.731 68.868 0.103 0.000 1.009 214 T HN -0.081 nan 8.240 nan 0.000 0.471 215 P HA 0.147 nan 4.420 nan 0.000 0.271 215 P C 1.141 178.320 177.300 -0.202 0.000 1.218 215 P CA -0.251 62.551 63.100 -0.497 0.000 0.780 215 P CB 0.636 32.031 31.700 -0.507 0.000 0.901 216 T N -1.419 113.054 114.554 -0.135 0.000 3.043 216 T HA 0.020 4.370 4.350 0.001 0.000 0.263 216 T C 0.223 174.751 174.700 -0.287 0.000 1.094 216 T CA 0.866 62.941 62.100 -0.042 0.000 1.127 216 T CB -0.523 68.469 68.868 0.206 0.000 0.905 216 T HN 0.484 nan 8.240 nan 0.000 0.490 217 H N -0.773 118.223 119.070 -0.123 0.000 2.894 217 H HA 0.709 5.266 4.556 0.001 0.000 0.367 217 H C -1.512 173.731 175.328 -0.143 0.000 1.144 217 H CA -0.879 55.111 56.048 -0.096 0.000 1.180 217 H CB 2.263 32.010 29.762 -0.025 0.000 1.758 217 H HN 0.017 nan 8.280 nan 0.000 0.541 218 V N 3.174 123.052 119.914 -0.061 0.000 2.488 218 V HA 0.510 4.630 4.120 0.001 0.000 0.293 218 V C -0.598 175.354 176.094 -0.236 0.000 1.027 218 V CA -0.763 61.438 62.300 -0.165 0.000 0.862 218 V CB 1.375 33.084 31.823 -0.189 0.000 1.008 218 V HN 0.686 nan 8.190 nan 0.000 0.428 219 V N 1.164 120.945 119.914 -0.221 0.000 3.040 219 V HA 0.778 4.899 4.120 0.001 0.000 0.312 219 V C -1.166 174.821 176.094 -0.179 0.000 1.115 219 V CA -0.864 61.289 62.300 -0.244 0.000 0.998 219 V CB 2.439 34.244 31.823 -0.030 0.000 1.042 219 V HN 0.418 nan 8.190 nan 0.000 0.433 220 F N 1.688 121.571 119.950 -0.112 0.000 2.421 220 F HA 0.582 5.109 4.527 0.001 0.000 0.337 220 F C 1.260 176.969 175.800 -0.152 0.000 1.105 220 F CA -0.839 57.064 58.000 -0.161 0.000 1.049 220 F CB 0.643 39.547 39.000 -0.159 0.000 1.139 220 F HN 0.917 nan 8.300 nan 0.000 0.479 221 N N 1.579 120.284 118.700 0.010 0.000 2.735 221 N HA -0.235 4.505 4.740 0.001 0.000 0.248 221 N C 1.044 176.556 175.510 0.004 0.000 1.083 221 N CA 0.882 53.903 53.050 -0.049 0.000 0.703 221 N CB -0.695 37.746 38.487 -0.077 0.000 1.005 221 N HN 1.177 nan 8.380 nan 0.000 0.550 222 G N -2.095 106.733 108.800 0.047 0.000 2.199 222 G HA2 -0.042 3.918 3.960 0.001 0.000 0.254 222 G HA3 -0.042 3.918 3.960 0.001 0.000 0.254 222 G C 0.002 174.979 174.900 0.129 0.000 0.982 222 G CA 0.849 46.032 45.100 0.139 0.000 0.632 222 G HN 1.427 nan 8.290 nan 0.000 0.529 223 A N -1.111 121.739 122.820 0.051 0.000 2.604 223 A HA 0.761 5.081 4.320 0.001 0.000 0.295 223 A C -0.118 177.449 177.584 -0.029 0.000 1.067 223 A CA 0.097 52.133 52.037 -0.003 0.000 0.683 223 A CB 1.251 20.228 19.000 -0.039 0.000 1.281 223 A HN 1.451 nan 8.150 nan 0.000 0.407 224 V N 1.660 121.553 119.914 -0.034 0.000 2.584 224 V HA 0.347 4.467 4.120 0.001 0.000 0.303 224 V C 1.709 177.768 176.094 -0.058 0.000 1.035 224 V CA 2.144 64.412 62.300 -0.054 0.000 1.172 224 V CB 0.251 32.064 31.823 -0.018 0.000 0.896 224 V HN 2.447 nan 8.190 nan 0.000 0.486 225 G N 3.810 112.559 108.800 -0.084 0.000 2.168 225 G HA2 -0.260 3.700 3.960 0.001 0.000 0.263 225 G HA3 -0.260 3.700 3.960 0.001 0.000 0.263 225 G C 1.002 175.853 174.900 -0.081 0.000 0.977 225 G CA 0.605 45.652 45.100 -0.089 0.000 0.659 225 G HN 1.396 nan 8.290 nan 0.000 0.533 226 A N -0.265 122.518 122.820 -0.061 0.000 1.883 226 A HA 0.223 4.544 4.320 0.001 0.000 0.217 226 A C 1.884 179.424 177.584 -0.074 0.000 1.186 226 A CA 1.637 53.644 52.037 -0.050 0.000 0.624 226 A CB -0.216 18.766 19.000 -0.031 0.000 0.822 226 A HN 0.970 nan 8.150 nan 0.000 0.444 227 L N 1.241 122.412 121.223 -0.086 0.000 3.001 227 L HA 0.201 4.541 4.340 0.001 0.000 0.234 227 L C 0.345 177.103 176.870 -0.187 0.000 1.321 227 L CA -0.092 54.659 54.840 -0.148 0.000 1.138 227 L CB -0.712 41.242 42.059 -0.175 0.000 1.503 227 L HN 0.479 nan 8.230 nan 0.000 0.487 228 T N -4.412 110.037 114.554 -0.175 0.000 2.907 228 T HA 0.783 5.133 4.350 0.001 0.000 0.290 228 T C 0.787 175.453 174.700 -0.056 0.000 1.066 228 T CA 0.045 62.029 62.100 -0.193 0.000 1.012 228 T CB 2.549 71.222 68.868 -0.327 0.000 1.184 228 T HN 0.308 nan 8.240 nan 0.000 0.522 229 G N 2.273 111.089 108.800 0.026 0.000 2.634 229 G HA2 -0.416 3.544 3.960 0.001 0.000 0.318 229 G HA3 -0.416 3.544 3.960 0.001 0.000 0.318 229 G C 0.829 175.743 174.900 0.024 0.000 1.207 229 G CA 1.107 46.230 45.100 0.038 0.000 0.987 229 G HN 1.243 nan 8.290 nan 0.000 0.547 230 D N 0.959 121.370 120.400 0.018 0.000 2.265 230 D HA -0.081 4.560 4.640 0.001 0.000 0.208 230 D C 1.649 177.964 176.300 0.025 0.000 0.977 230 D CA 1.725 55.741 54.000 0.027 0.000 0.871 230 D CB -0.216 40.601 40.800 0.029 0.000 0.925 230 D HN 0.633 nan 8.370 nan 0.000 0.485 231 K N 0.218 120.611 120.400 -0.013 0.000 2.514 231 K HA 0.412 4.733 4.320 0.001 0.000 0.207 231 K C 0.201 176.711 176.600 -0.149 0.000 1.035 231 K CA -0.334 55.921 56.287 -0.054 0.000 1.113 231 K CB 1.318 33.781 32.500 -0.062 0.000 0.846 231 K HN 0.089 nan 8.250 nan 0.000 0.491 232 A N 1.472 124.224 122.820 -0.113 0.000 2.477 232 A HA 0.220 4.541 4.320 0.001 0.000 0.246 232 A C 0.261 177.653 177.584 -0.320 0.000 1.078 232 A CA -0.077 51.854 52.037 -0.176 0.000 0.770 232 A CB 0.022 19.008 19.000 -0.022 0.000 1.011 232 A HN 0.263 nan 8.150 nan 0.000 0.494 233 M N 1.904 121.099 119.600 -0.674 0.000 2.241 233 M HA 0.337 4.818 4.480 0.001 0.000 0.335 233 M C 0.725 176.723 176.300 -0.503 0.000 1.122 233 M CA 0.312 54.990 55.300 -1.036 0.000 1.164 233 M CB 1.032 32.297 32.600 -2.225 0.000 1.459 233 M HN 0.849 nan 8.290 nan 0.000 0.461 234 T N -0.305 114.176 114.554 -0.121 0.000 2.908 234 T HA 0.954 5.305 4.350 0.001 0.000 0.290 234 T C -0.778 174.043 174.700 0.201 0.000 1.034 234 T CA -0.842 61.311 62.100 0.089 0.000 1.010 234 T CB 2.064 71.004 68.868 0.119 0.000 1.068 234 T HN 0.892 nan 8.240 nan 0.000 0.481 235 A N 0.586 123.426 122.820 0.034 0.000 2.536 235 A HA 0.974 5.294 4.320 0.001 0.000 0.293 235 A C -1.272 176.252 177.584 -0.099 0.000 1.119 235 A CA -0.682 51.330 52.037 -0.042 0.000 0.654 235 A CB 0.742 19.607 19.000 -0.224 0.000 1.291 235 A HN 1.817 nan 8.150 nan 0.000 0.439 236 A N -0.548 122.237 122.820 -0.058 0.000 2.469 236 A HA 0.716 5.037 4.320 0.001 0.000 0.299 236 A C -0.451 177.146 177.584 0.022 0.000 1.098 236 A CA -0.479 51.550 52.037 -0.012 0.000 0.737 236 A CB 0.948 19.963 19.000 0.026 0.000 1.312 236 A HN 1.714 nan 8.150 nan 0.000 0.414 237 V N 1.295 121.242 119.914 0.056 0.000 2.644 237 V HA 0.357 4.478 4.120 0.001 0.000 0.305 237 V C 1.614 177.743 176.094 0.058 0.000 1.053 237 V CA 2.222 64.572 62.300 0.084 0.000 1.186 237 V CB 0.176 32.043 31.823 0.074 0.000 0.895 237 V HN 2.174 nan 8.190 nan 0.000 0.490 238 G N 3.614 112.444 108.800 0.049 0.000 2.213 238 G HA2 -0.227 3.734 3.960 0.001 0.000 0.236 238 G HA3 -0.227 3.734 3.960 0.001 0.000 0.236 238 G C 0.137 175.053 174.900 0.027 0.000 0.991 238 G CA 0.230 45.343 45.100 0.022 0.000 0.629 238 G HN 0.714 nan 8.290 nan 0.000 0.517 239 E N 1.050 121.285 120.200 0.059 0.000 2.313 239 E HA 0.517 4.868 4.350 0.001 0.000 0.276 239 E C 0.162 176.784 176.600 0.036 0.000 1.031 239 E CA -0.419 56.019 56.400 0.064 0.000 0.857 239 E CB 0.400 30.155 29.700 0.091 0.000 1.040 239 E HN 0.313 nan 8.360 nan 0.000 0.408 240 K N 2.478 122.868 120.400 -0.017 0.000 2.227 240 K HA 0.359 4.680 4.320 0.001 0.000 0.280 240 K C -1.164 175.309 176.600 -0.212 0.000 1.041 240 K CA -0.579 55.596 56.287 -0.187 0.000 0.905 240 K CB 1.565 34.001 32.500 -0.108 0.000 1.068 240 K HN 0.178 nan 8.250 nan 0.000 0.470 241 V N 4.339 124.052 119.914 -0.334 0.000 2.588 241 V HA 0.315 4.435 4.120 0.001 0.000 0.304 241 V C -0.963 174.959 176.094 -0.287 0.000 1.042 241 V CA -1.027 61.195 62.300 -0.130 0.000 0.877 241 V CB 1.703 33.636 31.823 0.184 0.000 0.996 241 V HN 0.564 nan 8.190 nan 0.000 0.425 242 L N 6.163 127.238 121.223 -0.247 0.000 2.282 242 L HA 0.647 4.987 4.340 0.001 0.000 0.288 242 L C -0.584 176.266 176.870 -0.034 0.000 1.033 242 L CA 0.173 54.895 54.840 -0.196 0.000 0.807 242 L CB 1.117 42.881 42.059 -0.492 0.000 1.209 242 L HN 0.564 nan 8.230 nan 0.000 0.423 243 I N 6.118 126.739 120.570 0.086 0.000 2.359 243 I HA 0.298 4.468 4.170 0.001 0.000 0.284 243 I C -0.536 175.707 176.117 0.210 0.000 1.018 243 I CA -0.793 60.597 61.300 0.150 0.000 1.173 243 I CB 1.441 39.515 38.000 0.124 0.000 1.326 243 I HN 0.217 nan 8.210 nan 0.000 0.462 244 V N 5.642 125.668 119.914 0.188 0.000 2.530 244 V HA 0.181 4.301 4.120 0.001 0.000 0.282 244 V C -0.304 175.998 176.094 0.348 0.000 1.048 244 V CA -0.208 62.240 62.300 0.247 0.000 0.997 244 V CB 0.890 32.807 31.823 0.157 0.000 0.987 244 V HN 0.644 nan 8.190 nan 0.000 0.477 245 H N 2.703 121.928 119.070 0.258 0.000 2.689 245 H HA 0.621 5.178 4.556 0.001 0.000 0.346 245 H C -0.266 175.173 175.328 0.184 0.000 1.037 245 H CA -0.201 55.972 56.048 0.208 0.000 1.234 245 H CB 1.542 31.456 29.762 0.254 0.000 1.572 245 H HN 0.795 nan 8.280 nan 0.000 0.524 246 S N 4.587 120.471 115.700 0.308 0.000 2.600 246 S HA 0.490 4.960 4.470 0.001 0.000 0.300 246 S C -1.095 173.608 174.600 0.171 0.000 1.087 246 S CA -0.905 57.435 58.200 0.233 0.000 0.965 246 S CB 2.425 65.749 63.200 0.207 0.000 1.089 246 S HN 0.622 nan 8.310 nan 0.000 0.496 247 Q N 0.580 120.437 119.800 0.096 0.000 2.334 247 Q HA 0.498 4.838 4.340 0.001 0.000 0.249 247 Q C -0.003 175.995 176.000 -0.003 0.000 0.909 247 Q CA -0.343 55.483 55.803 0.038 0.000 0.823 247 Q CB 1.716 30.478 28.738 0.039 0.000 1.353 247 Q HN 0.967 nan 8.270 nan 0.000 0.433 248 A N 3.182 125.978 122.820 -0.039 0.000 2.123 248 A HA -0.012 4.309 4.320 0.001 0.000 0.214 248 A C 1.164 178.701 177.584 -0.078 0.000 1.152 248 A CA 1.481 53.476 52.037 -0.070 0.000 0.728 248 A CB 0.165 19.091 19.000 -0.123 0.000 0.814 248 A HN 0.635 nan 8.150 nan 0.000 0.464 249 N N -1.847 116.825 118.700 -0.048 0.000 2.218 249 N HA 0.153 4.893 4.740 0.001 0.000 0.224 249 N C 0.128 175.643 175.510 0.009 0.000 1.248 249 N CA 0.005 53.039 53.050 -0.028 0.000 0.875 249 N CB 0.558 39.036 38.487 -0.016 0.000 1.165 249 N HN 0.308 nan 8.380 nan 0.000 0.485 250 R N 0.204 120.707 120.500 0.006 0.000 2.668 250 R HA 0.250 4.590 4.340 0.001 0.000 0.272 250 R C -1.510 174.773 176.300 -0.027 0.000 1.019 250 R CA -0.643 55.467 56.100 0.017 0.000 0.894 250 R CB 0.941 31.269 30.300 0.046 0.000 1.228 250 R HN 0.036 nan 8.270 nan 0.000 0.460 251 D N 1.201 121.581 120.400 -0.033 0.000 2.449 251 D HA 0.071 4.712 4.640 0.001 0.000 0.236 251 D C -0.130 176.072 176.300 -0.164 0.000 1.149 251 D CA 0.911 54.818 54.000 -0.154 0.000 0.878 251 D CB 1.313 42.119 40.800 0.010 0.000 1.198 251 D HN 0.405 nan 8.370 nan 0.000 0.446 252 T N -0.256 114.096 114.554 -0.337 0.000 2.864 252 T HA 0.595 4.946 4.350 0.001 0.000 0.299 252 T C -1.359 173.148 174.700 -0.321 0.000 1.166 252 T CA -1.012 60.945 62.100 -0.238 0.000 1.007 252 T CB 1.020 69.796 68.868 -0.155 0.000 1.219 252 T HN 0.513 nan 8.240 nan 0.000 0.506 253 R N 2.024 122.399 120.500 -0.208 0.000 2.629 253 R HA 0.407 4.748 4.340 0.001 0.000 0.275 253 R C -3.195 172.866 176.300 -0.398 0.000 1.719 253 R CA -1.785 54.211 56.100 -0.175 0.000 1.472 253 R CB 0.733 31.072 30.300 0.065 0.000 1.237 253 R HN 0.314 nan 8.270 nan 0.000 0.589 254 P HA 0.067 nan 4.420 nan 0.000 0.271 254 P C -1.108 175.411 177.300 -1.301 0.000 1.218 254 P CA 0.056 62.502 63.100 -1.089 0.000 0.780 254 P CB 0.499 31.459 31.700 -1.232 0.000 0.901 255 H N 1.190 119.633 119.070 -1.044 0.000 3.026 255 H HA 0.499 5.056 4.556 0.001 0.000 0.352 255 H C -1.734 173.398 175.328 -0.326 0.000 1.090 255 H CA -0.907 54.752 56.048 -0.647 0.000 1.268 255 H CB 0.788 30.437 29.762 -0.189 0.000 1.816 255 H HN 0.189 nan 8.280 nan 0.000 0.518 256 L N 6.717 127.741 121.223 -0.332 0.000 2.255 256 L HA 0.411 4.752 4.340 0.001 0.000 0.289 256 L C -0.941 175.911 176.870 -0.030 0.000 1.046 256 L CA -0.167 54.691 54.840 0.030 0.000 0.816 256 L CB 0.056 42.114 42.059 -0.001 0.000 1.197 256 L HN 0.623 nan 8.230 nan 0.000 0.427 257 I N 6.618 127.386 120.570 0.329 0.000 2.505 257 I HA 0.278 4.449 4.170 0.001 0.000 0.287 257 I C 1.375 177.636 176.117 0.241 0.000 1.104 257 I CA 0.717 62.238 61.300 0.368 0.000 1.387 257 I CB 0.164 38.368 38.000 0.340 0.000 1.404 257 I HN 0.924 nan 8.210 nan 0.000 0.528 258 G N 4.162 113.041 108.800 0.131 0.000 2.194 258 G HA2 -0.159 3.801 3.960 0.001 0.000 0.236 258 G HA3 -0.159 3.801 3.960 0.001 0.000 0.236 258 G C 0.289 175.270 174.900 0.134 0.000 0.987 258 G CA -0.208 44.923 45.100 0.052 0.000 0.635 258 G HN 0.954 nan 8.290 nan 0.000 0.520 259 G N -1.388 107.387 108.800 -0.041 0.000 3.262 259 G HA2 0.773 4.734 3.960 0.001 0.000 0.229 259 G HA3 0.773 4.734 3.960 0.001 0.000 0.229 259 G C -0.896 173.419 174.900 -0.976 0.000 1.280 259 G CA -0.248 44.601 45.100 -0.418 0.000 0.951 259 G HN 0.586 nan 8.290 nan 0.000 0.589 260 H N -2.525 116.018 119.070 -0.878 0.000 2.966 260 H HA 0.560 5.116 4.556 0.001 0.000 0.330 260 H C -0.033 175.018 175.328 -0.462 0.000 1.292 260 H CA -0.187 55.604 56.048 -0.428 0.000 1.127 260 H CB 1.831 31.498 29.762 -0.160 0.000 1.863 260 H HN 0.777 nan 8.280 nan 0.000 0.543 261 G N 0.286 109.036 108.800 -0.085 0.000 2.607 261 G HA2 0.119 4.079 3.960 0.001 0.000 0.332 261 G HA3 0.119 4.079 3.960 0.001 0.000 0.332 261 G C -0.188 174.581 174.900 -0.219 0.000 1.046 261 G CA -0.382 44.473 45.100 -0.408 0.000 1.099 261 G HN 0.581 nan 8.290 nan 0.000 0.451 262 D N 1.181 121.558 120.400 -0.039 0.000 2.123 262 D HA -0.075 4.566 4.640 0.001 0.000 0.196 262 D C -0.095 175.824 176.300 -0.636 0.000 0.992 262 D CA 1.575 55.442 54.000 -0.222 0.000 0.833 262 D CB 0.105 40.870 40.800 -0.058 0.000 0.954 262 D HN 0.511 nan 8.370 nan 0.000 0.455 263 Y N -0.881 119.310 120.300 -0.181 0.000 2.373 263 Y HA 0.456 5.007 4.550 0.001 0.000 0.336 263 Y C -0.473 175.086 175.900 -0.570 0.000 0.979 263 Y CA -0.910 56.924 58.100 -0.443 0.000 1.080 263 Y CB 2.342 40.436 38.460 -0.611 0.000 1.190 263 Y HN -0.417 nan 8.280 nan 0.000 0.446 264 V N 2.756 122.360 119.914 -0.516 0.000 2.482 264 V HA 0.202 4.323 4.120 0.001 0.000 0.295 264 V C -0.968 174.906 176.094 -0.368 0.000 1.026 264 V CA -1.162 60.849 62.300 -0.480 0.000 0.856 264 V CB 1.344 32.807 31.823 -0.600 0.000 1.001 264 V HN 0.778 nan 8.190 nan 0.000 0.424 265 W N 4.033 125.336 121.300 0.006 0.000 2.072 265 W HA 0.331 4.992 4.660 0.001 0.000 0.413 265 W C 1.105 177.624 176.519 0.000 0.000 0.865 265 W CA -0.242 57.129 57.345 0.044 0.000 1.579 265 W CB 0.483 30.021 29.460 0.130 0.000 1.720 265 W HN 0.817 nan 8.180 nan 0.000 0.301 266 A N 1.809 124.710 122.820 0.135 0.000 1.969 266 A HA -0.193 4.127 4.320 0.001 0.000 0.218 266 A C 2.121 179.787 177.584 0.137 0.000 1.169 266 A CA 2.232 54.363 52.037 0.156 0.000 0.635 266 A CB -0.572 18.532 19.000 0.173 0.000 0.810 266 A HN 0.479 nan 8.150 nan 0.000 0.445 267 T N -4.612 110.007 114.554 0.109 0.000 3.088 267 T HA 0.359 4.709 4.350 0.001 0.000 0.259 267 T C 1.482 176.154 174.700 -0.046 0.000 1.122 267 T CA 1.181 63.308 62.100 0.046 0.000 1.095 267 T CB -0.065 68.827 68.868 0.039 0.000 0.930 267 T HN 1.691 nan 8.240 nan 0.000 0.508 268 G N 1.295 110.080 108.800 -0.026 0.000 2.179 268 G HA2 -0.196 3.764 3.960 0.001 0.000 0.260 268 G HA3 -0.196 3.764 3.960 0.001 0.000 0.260 268 G C -0.114 174.450 174.900 -0.560 0.000 0.977 268 G CA 0.037 45.002 45.100 -0.224 0.000 0.641 268 G HN 0.608 nan 8.290 nan 0.000 0.533 269 K N 0.061 120.253 120.400 -0.346 0.000 2.307 269 K HA 0.574 4.895 4.320 0.001 0.000 0.263 269 K C 0.633 177.125 176.600 -0.181 0.000 0.973 269 K CA -1.147 54.896 56.287 -0.406 0.000 0.846 269 K CB 0.829 33.209 32.500 -0.201 0.000 1.100 269 K HN 0.141 nan 8.250 nan 0.000 0.438 270 F N 0.629 120.502 119.950 -0.129 0.000 2.502 270 F HA -0.077 4.451 4.527 0.001 0.000 0.298 270 F C 1.426 177.257 175.800 0.052 0.000 1.111 270 F CA 0.213 58.107 58.000 -0.176 0.000 1.445 270 F CB 0.193 39.004 39.000 -0.315 0.000 1.081 270 F HN 0.420 nan 8.300 nan 0.000 0.558 271 N N -0.364 118.457 118.700 0.202 0.000 2.467 271 N HA -0.014 4.726 4.740 0.001 0.000 0.184 271 N C 0.115 175.723 175.510 0.164 0.000 1.106 271 N CA 0.553 53.702 53.050 0.165 0.000 0.892 271 N CB -0.102 38.453 38.487 0.114 0.000 0.969 271 N HN -0.012 nan 8.380 nan 0.000 0.454 272 T N 3.263 117.934 114.554 0.195 0.000 2.738 272 T HA 0.295 4.646 4.350 0.001 0.000 0.298 272 T C -2.472 172.383 174.700 0.259 0.000 0.962 272 T CA -1.308 60.900 62.100 0.180 0.000 0.972 272 T CB 1.717 70.670 68.868 0.142 0.000 0.928 272 T HN -0.035 nan 8.240 nan 0.000 0.474 273 P HA 0.114 nan 4.420 nan 0.000 0.265 273 P C -2.307 175.007 177.300 0.023 0.000 1.187 273 P CA -1.023 62.158 63.100 0.134 0.000 0.766 273 P CB -0.249 31.492 31.700 0.069 0.000 0.820 274 P HA 0.127 nan 4.420 nan 0.000 0.274 274 P C -0.551 176.598 177.300 -0.252 0.000 1.231 274 P CA -0.038 62.763 63.100 -0.497 0.000 0.790 274 P CB 0.719 31.699 31.700 -1.200 0.000 0.951 275 D N 0.071 120.338 120.400 -0.222 0.000 2.357 275 D HA 0.252 4.892 4.640 0.001 0.000 0.242 275 D C 0.137 176.301 176.300 -0.226 0.000 1.153 275 D CA 0.098 54.004 54.000 -0.157 0.000 0.918 275 D CB 0.850 41.593 40.800 -0.095 0.000 1.181 275 D HN 0.191 nan 8.370 nan 0.000 0.435 276 V N -2.304 117.490 119.914 -0.201 0.000 2.914 276 V HA 0.445 4.565 4.120 0.001 0.000 0.314 276 V C -0.438 175.518 176.094 -0.230 0.000 1.084 276 V CA -0.921 61.200 62.300 -0.298 0.000 0.963 276 V CB 2.070 33.697 31.823 -0.326 0.000 1.025 276 V HN 0.516 nan 8.190 nan 0.000 0.432 277 D N 0.391 120.626 120.400 -0.274 0.000 2.870 277 D HA -0.136 4.504 4.640 0.001 0.000 0.228 277 D C 0.226 176.478 176.300 -0.080 0.000 1.147 277 D CA 1.027 54.904 54.000 -0.205 0.000 0.757 277 D CB -0.659 40.019 40.800 -0.203 0.000 1.091 277 D HN 0.827 nan 8.370 nan 0.000 0.429 278 Q N 0.183 119.960 119.800 -0.038 0.000 2.337 278 Q HA 0.084 4.424 4.340 0.001 0.000 0.270 278 Q C 1.786 177.945 176.000 0.266 0.000 1.002 278 Q CA 0.379 56.249 55.803 0.112 0.000 0.888 278 Q CB 0.865 29.676 28.738 0.120 0.000 1.222 278 Q HN 0.607 nan 8.270 nan 0.000 0.400 279 E N 0.892 121.249 120.200 0.262 0.000 2.075 279 E HA 0.029 4.380 4.350 0.001 0.000 0.190 279 E C -0.315 176.418 176.600 0.222 0.000 0.969 279 E CA 0.570 57.109 56.400 0.232 0.000 0.815 279 E CB 0.385 30.211 29.700 0.210 0.000 0.776 279 E HN 0.371 nan 8.360 nan 0.000 0.457 280 T N 1.176 115.874 114.554 0.240 0.000 3.011 280 T HA 0.376 4.726 4.350 0.001 0.000 0.303 280 T C -1.403 173.416 174.700 0.199 0.000 0.997 280 T CA -0.878 61.263 62.100 0.070 0.000 1.007 280 T CB 0.758 69.616 68.868 -0.017 0.000 1.017 280 T HN 0.358 nan 8.240 nan 0.000 0.443 281 W N 2.233 123.565 121.300 0.054 0.000 2.630 281 W HA 0.877 5.537 4.660 0.001 0.000 0.365 281 W C -1.136 175.466 176.519 0.137 0.000 1.270 281 W CA -1.440 55.951 57.345 0.077 0.000 1.291 281 W CB 0.613 30.103 29.460 0.050 0.000 1.440 281 W HN 0.508 nan 8.180 nan 0.000 0.652 282 F N 1.868 121.934 119.950 0.194 0.000 2.539 282 F HA 0.608 5.136 4.527 0.001 0.000 0.318 282 F C -1.246 174.609 175.800 0.092 0.000 1.135 282 F CA -1.650 56.388 58.000 0.063 0.000 0.915 282 F CB 0.999 40.026 39.000 0.045 0.000 1.176 282 F HN 0.249 nan 8.300 nan 0.000 0.440 283 I N 8.355 128.559 120.570 -0.610 0.000 2.410 283 I HA 0.362 4.533 4.170 0.001 0.000 0.286 283 I C -2.348 173.367 176.117 -0.670 0.000 1.009 283 I CA -2.115 58.938 61.300 -0.412 0.000 1.111 283 I CB 1.960 39.857 38.000 -0.171 0.000 1.262 283 I HN 0.362 nan 8.210 nan 0.000 0.443 284 P HA 0.096 nan 4.420 nan 0.000 0.275 284 P C 0.216 177.443 177.300 -0.121 0.000 1.228 284 P CA -0.095 62.857 63.100 -0.247 0.000 0.786 284 P CB 0.717 32.429 31.700 0.020 0.000 0.927 285 G N 0.734 109.493 108.800 -0.068 0.000 2.265 285 G HA2 0.275 4.235 3.960 0.001 0.000 0.240 285 G HA3 0.275 4.235 3.960 0.001 0.000 0.240 285 G C 1.029 175.947 174.900 0.030 0.000 1.270 285 G CA 0.374 45.465 45.100 -0.015 0.000 0.901 285 G HN 0.909 nan 8.290 nan 0.000 0.507 286 G N -0.130 108.701 108.800 0.052 0.000 2.132 286 G HA2 0.270 4.231 3.960 0.001 0.000 0.234 286 G HA3 0.270 4.231 3.960 0.001 0.000 0.234 286 G C 0.325 175.357 174.900 0.220 0.000 0.989 286 G CA 0.680 45.879 45.100 0.164 0.000 0.676 286 G HN 2.096 nan 8.290 nan 0.000 0.522 287 A N -1.193 121.689 122.820 0.104 0.000 2.566 287 A HA 1.111 5.431 4.320 0.001 0.000 0.292 287 A C -0.062 177.549 177.584 0.045 0.000 1.112 287 A CA 0.273 52.362 52.037 0.087 0.000 0.707 287 A CB 1.398 20.424 19.000 0.042 0.000 1.302 287 A HN 2.076 nan 8.150 nan 0.000 0.409 288 A N -0.409 122.419 122.820 0.012 0.000 2.356 288 A HA 0.925 5.245 4.320 0.001 0.000 0.323 288 A C 0.163 177.755 177.584 0.013 0.000 1.119 288 A CA -0.061 51.993 52.037 0.029 0.000 0.790 288 A CB 1.482 20.477 19.000 -0.008 0.000 1.273 288 A HN 2.141 nan 8.150 nan 0.000 0.452 289 G N -1.081 107.787 108.800 0.114 0.000 2.730 289 G HA2 0.826 4.787 3.960 0.001 0.000 0.289 289 G HA3 0.826 4.787 3.960 0.001 0.000 0.289 289 G C -0.897 174.140 174.900 0.228 0.000 1.341 289 G CA -0.109 45.084 45.100 0.156 0.000 0.932 289 G HN 1.814 nan 8.290 nan 0.000 0.481 290 A N -1.035 121.953 122.820 0.279 0.000 2.459 290 A HA 0.894 5.214 4.320 0.001 0.000 0.296 290 A C -0.438 177.336 177.584 0.318 0.000 1.039 290 A CA 0.034 52.276 52.037 0.343 0.000 0.698 290 A CB 1.516 20.753 19.000 0.395 0.000 1.261 290 A HN 2.111 nan 8.150 nan 0.000 0.405 291 A N 1.287 124.217 122.820 0.183 0.000 2.342 291 A HA 0.802 5.123 4.320 0.001 0.000 0.323 291 A C -1.286 176.399 177.584 0.170 0.000 1.125 291 A CA -0.407 51.590 52.037 -0.068 0.000 0.785 291 A CB 0.777 19.502 19.000 -0.458 0.000 1.221 291 A HN 1.463 nan 8.150 nan 0.000 0.463 292 F N 2.489 122.464 119.950 0.042 0.000 2.467 292 F HA 0.665 5.192 4.527 0.001 0.000 0.336 292 F C -1.289 174.586 175.800 0.125 0.000 1.123 292 F CA -0.628 57.465 58.000 0.155 0.000 0.964 292 F CB 1.329 40.497 39.000 0.280 0.000 1.136 292 F HN 0.588 nan 8.300 nan 0.000 0.447 293 Y N 3.665 123.818 120.300 -0.245 0.000 2.457 293 Y HA 0.474 5.024 4.550 0.001 0.000 0.343 293 Y C -0.976 174.710 175.900 -0.355 0.000 0.994 293 Y CA -1.060 56.877 58.100 -0.270 0.000 1.031 293 Y CB 2.017 40.187 38.460 -0.484 0.000 1.246 293 Y HN 0.522 nan 8.280 nan 0.000 0.449 294 T N 7.131 121.232 114.554 -0.755 0.000 2.753 294 T HA 0.358 4.709 4.350 0.001 0.000 0.297 294 T C -0.565 173.491 174.700 -1.072 0.000 0.981 294 T CA -0.240 61.481 62.100 -0.631 0.000 0.956 294 T CB -0.406 68.313 68.868 -0.247 0.000 0.936 294 T HN 0.373 nan 8.240 nan 0.000 0.463 295 F N 2.360 121.937 119.950 -0.621 0.000 2.572 295 F HA 0.100 4.627 4.527 0.001 0.000 0.370 295 F C 1.791 177.453 175.800 -0.230 0.000 1.103 295 F CA 0.352 58.107 58.000 -0.408 0.000 1.286 295 F CB 0.721 39.605 39.000 -0.193 0.000 1.105 295 F HN 0.602 nan 8.300 nan 0.000 0.583 296 Q N 0.890 120.730 119.800 0.066 0.000 2.211 296 Q HA 0.163 4.503 4.340 0.001 0.000 0.242 296 Q C -0.378 175.649 176.000 0.044 0.000 0.825 296 Q CA 0.051 55.869 55.803 0.025 0.000 0.951 296 Q CB 1.090 29.814 28.738 -0.024 0.000 1.130 296 Q HN 0.556 nan 8.270 nan 0.000 0.496 297 Q N 0.910 120.827 119.800 0.196 0.000 2.372 297 Q HA 0.429 4.769 4.340 0.001 0.000 0.273 297 Q C -2.606 173.603 176.000 0.348 0.000 1.078 297 Q CA -1.875 53.994 55.803 0.110 0.000 0.806 297 Q CB 2.614 31.329 28.738 -0.038 0.000 1.332 297 Q HN -0.007 nan 8.270 nan 0.000 0.435 298 P HA 0.557 nan 4.420 nan 0.000 0.278 298 P C -0.011 177.523 177.300 0.389 0.000 1.266 298 P CA 0.239 63.542 63.100 0.339 0.000 0.807 298 P CB 1.120 32.987 31.700 0.279 0.000 1.094 299 G N -0.584 108.395 108.800 0.298 0.000 2.373 299 G HA2 -0.041 3.920 3.960 0.001 0.000 0.634 299 G HA3 -0.041 3.920 3.960 0.001 0.000 0.634 299 G C -1.180 173.849 174.900 0.216 0.000 1.267 299 G CA -0.807 44.411 45.100 0.197 0.000 1.008 299 G HN 0.488 nan 8.290 nan 0.000 0.497 300 I N 0.785 121.414 120.570 0.098 0.000 2.395 300 I HA 0.448 4.619 4.170 0.001 0.000 0.289 300 I C -0.310 175.863 176.117 0.093 0.000 1.023 300 I CA -0.328 61.041 61.300 0.115 0.000 1.350 300 I CB 0.737 38.726 38.000 -0.018 0.000 1.409 300 I HN 0.402 nan 8.210 nan 0.000 0.507 301 Y N 4.149 124.552 120.300 0.172 0.000 2.509 301 Y HA 0.680 5.230 4.550 0.001 0.000 0.341 301 Y C 0.297 176.367 175.900 0.283 0.000 1.038 301 Y CA -0.881 57.368 58.100 0.248 0.000 1.089 301 Y CB 1.858 40.530 38.460 0.353 0.000 1.241 301 Y HN 0.540 nan 8.280 nan 0.000 0.468 302 A N 1.980 125.070 122.820 0.452 0.000 2.325 302 A HA 0.645 4.966 4.320 0.001 0.000 0.333 302 A C -2.146 175.768 177.584 0.550 0.000 1.155 302 A CA -0.617 51.731 52.037 0.518 0.000 0.814 302 A CB 0.606 19.876 19.000 0.450 0.000 1.206 302 A HN 0.710 nan 8.150 nan 0.000 0.482 303 Y N 2.320 122.861 120.300 0.403 0.000 2.326 303 Y HA 0.537 5.088 4.550 0.001 0.000 0.331 303 Y C -0.490 175.590 175.900 0.299 0.000 0.962 303 Y CA -0.679 57.617 58.100 0.327 0.000 1.167 303 Y CB 1.661 40.352 38.460 0.385 0.000 1.148 303 Y HN 0.876 nan 8.280 nan 0.000 0.463 304 V N 2.984 122.785 119.914 -0.188 0.000 3.078 304 V HA 0.561 4.682 4.120 0.001 0.000 0.311 304 V C -0.921 175.051 176.094 -0.203 0.000 1.138 304 V CA -1.205 61.022 62.300 -0.123 0.000 1.007 304 V CB 1.937 33.587 31.823 -0.288 0.000 1.045 304 V HN 0.833 nan 8.190 nan 0.000 0.432 305 N N 1.610 120.267 118.700 -0.072 0.000 2.442 305 N HA 0.098 4.839 4.740 0.001 0.000 0.265 305 N C 0.362 175.768 175.510 -0.173 0.000 1.138 305 N CA 0.185 53.162 53.050 -0.123 0.000 0.956 305 N CB 0.260 38.701 38.487 -0.078 0.000 1.067 305 N HN 0.959 nan 8.380 nan 0.000 0.474 306 H N 3.128 122.077 119.070 -0.200 0.000 2.592 306 H HA 0.054 4.610 4.556 0.001 0.000 0.291 306 H C -0.288 174.970 175.328 -0.117 0.000 1.052 306 H CA -0.019 55.922 56.048 -0.179 0.000 1.175 306 H CB -0.075 29.559 29.762 -0.215 0.000 1.378 306 H HN 0.531 nan 8.280 nan 0.000 0.576 307 N N 1.564 120.260 118.700 -0.007 0.000 2.415 307 N HA -0.026 4.715 4.740 0.001 0.000 0.250 307 N C 1.124 176.578 175.510 -0.093 0.000 1.127 307 N CA -0.122 52.919 53.050 -0.014 0.000 0.945 307 N CB 0.359 38.838 38.487 -0.013 0.000 1.196 307 N HN 0.358 nan 8.380 nan 0.000 0.499 308 L N 3.791 124.965 121.223 -0.081 0.000 2.265 308 L HA -0.115 4.226 4.340 0.001 0.000 0.215 308 L C 1.933 178.799 176.870 -0.007 0.000 1.117 308 L CA 0.748 55.541 54.840 -0.079 0.000 0.782 308 L CB -0.133 41.931 42.059 0.008 0.000 0.914 308 L HN 0.577 nan 8.230 nan 0.000 0.441 309 I N -0.207 120.353 120.570 -0.018 0.000 2.202 309 I HA -0.256 3.914 4.170 0.001 0.000 0.242 309 I C 2.395 178.469 176.117 -0.071 0.000 1.091 309 I CA 1.363 62.652 61.300 -0.018 0.000 1.368 309 I CB -0.297 37.693 38.000 -0.016 0.000 1.058 309 I HN 0.258 nan 8.210 nan 0.000 0.410 310 E N 1.048 121.183 120.200 -0.108 0.000 2.110 310 E HA -0.191 4.159 4.350 0.001 0.000 0.193 310 E C 2.354 178.800 176.600 -0.257 0.000 0.988 310 E CA 1.252 57.557 56.400 -0.158 0.000 0.804 310 E CB -0.178 29.440 29.700 -0.138 0.000 0.745 310 E HN 0.525 nan 8.360 nan 0.000 0.458 311 A N 0.586 123.198 122.820 -0.345 0.000 1.855 311 A HA -0.112 4.209 4.320 0.001 0.000 0.215 311 A C 1.739 178.945 177.584 -0.631 0.000 1.191 311 A CA 1.205 52.868 52.037 -0.623 0.000 0.613 311 A CB -0.518 17.932 19.000 -0.917 0.000 0.829 311 A HN 0.221 nan 8.150 nan 0.000 0.442 312 F N -1.367 118.509 119.950 -0.123 0.000 2.731 312 F HA 0.182 4.709 4.527 0.001 0.000 0.298 312 F C 2.255 178.007 175.800 -0.081 0.000 1.106 312 F CA 0.174 58.119 58.000 -0.091 0.000 1.329 312 F CB 0.521 39.475 39.000 -0.077 0.000 1.100 312 F HN 0.112 nan 8.300 nan 0.000 0.592 313 E N 0.118 120.344 120.200 0.044 0.000 2.206 313 E HA 0.181 4.532 4.350 0.001 0.000 0.195 313 E C 2.071 178.633 176.600 -0.062 0.000 0.935 313 E CA 0.644 57.043 56.400 -0.002 0.000 0.875 313 E CB 0.176 29.869 29.700 -0.010 0.000 0.841 313 E HN 0.364 nan 8.360 nan 0.000 0.477 314 L N -0.867 120.291 121.223 -0.108 0.000 2.513 314 L HA 0.279 4.620 4.340 0.001 0.000 0.222 314 L C 1.297 178.077 176.870 -0.150 0.000 1.096 314 L CA 0.685 55.436 54.840 -0.148 0.000 0.857 314 L CB 0.393 42.361 42.059 -0.152 0.000 1.026 314 L HN 0.261 nan 8.230 nan 0.000 0.469 315 G N 0.005 108.690 108.800 -0.192 0.000 2.205 315 G HA2 -0.163 3.797 3.960 0.001 0.000 0.180 315 G HA3 -0.163 3.797 3.960 0.001 0.000 0.180 315 G C 0.411 175.047 174.900 -0.440 0.000 1.004 315 G CA -0.148 44.817 45.100 -0.226 0.000 0.670 315 G HN 0.291 nan 8.290 nan 0.000 0.496 316 A N 0.257 122.729 122.820 -0.579 0.000 3.091 316 A HA 0.849 5.169 4.320 0.001 0.000 0.264 316 A C 0.680 177.684 177.584 -0.967 0.000 1.673 316 A CA 1.108 52.509 52.037 -1.060 0.000 1.362 316 A CB -0.634 17.911 19.000 -0.759 0.000 1.137 316 A HN 2.022 nan 8.150 nan 0.000 0.617 317 A N 0.453 122.857 122.820 -0.692 0.000 2.427 317 A HA 0.812 5.132 4.320 0.001 0.000 0.298 317 A C -0.208 177.427 177.584 0.084 0.000 1.036 317 A CA 0.180 52.103 52.037 -0.191 0.000 0.701 317 A CB 1.056 19.873 19.000 -0.305 0.000 1.250 317 A HN 1.665 nan 8.150 nan 0.000 0.412 318 A N 1.652 124.692 122.820 0.367 0.000 2.387 318 A HA 0.893 5.214 4.320 0.001 0.000 0.303 318 A C -0.628 177.101 177.584 0.242 0.000 1.145 318 A CA -0.560 51.599 52.037 0.203 0.000 0.801 318 A CB 0.890 20.029 19.000 0.231 0.000 1.342 318 A HN 0.965 nan 8.150 nan 0.000 0.440 319 H N -1.115 118.002 119.070 0.078 0.000 2.569 319 H HA 0.573 5.130 4.556 0.001 0.000 0.357 319 H C -1.697 173.601 175.328 -0.051 0.000 1.153 319 H CA -0.439 55.681 56.048 0.121 0.000 1.193 319 H CB 1.920 31.744 29.762 0.104 0.000 1.602 319 H HN 0.514 nan 8.280 nan 0.000 0.523 320 F N 1.466 121.547 119.950 0.219 0.000 2.458 320 F HA 0.345 4.873 4.527 0.001 0.000 0.336 320 F C -0.037 175.819 175.800 0.094 0.000 1.114 320 F CA -0.752 57.279 58.000 0.052 0.000 0.987 320 F CB 1.516 40.512 39.000 -0.006 0.000 1.130 320 F HN 0.229 nan 8.300 nan 0.000 0.458 321 K N 3.253 123.750 120.400 0.161 0.000 2.265 321 K HA 0.649 4.969 4.320 0.001 0.000 0.267 321 K C -1.361 175.281 176.600 0.070 0.000 0.994 321 K CA -0.675 55.693 56.287 0.134 0.000 0.860 321 K CB 2.102 34.655 32.500 0.088 0.000 1.099 321 K HN 0.306 nan 8.250 nan 0.000 0.448 322 V N 2.841 122.810 119.914 0.092 0.000 2.444 322 V HA 0.249 4.370 4.120 0.001 0.000 0.294 322 V C 0.183 176.323 176.094 0.077 0.000 1.022 322 V CA -0.882 61.414 62.300 -0.007 0.000 0.850 322 V CB 1.615 33.375 31.823 -0.104 0.000 0.992 322 V HN 0.918 nan 8.190 nan 0.000 0.426 323 T N 1.414 115.997 114.554 0.047 0.000 2.918 323 T HA 0.911 5.261 4.350 0.001 0.000 0.283 323 T C 0.300 175.050 174.700 0.083 0.000 1.001 323 T CA 0.177 62.320 62.100 0.072 0.000 1.041 323 T CB 1.796 70.697 68.868 0.056 0.000 1.028 323 T HN 1.742 nan 8.240 nan 0.000 0.511 324 G N 0.179 109.036 108.800 0.096 0.000 2.334 324 G HA2 0.174 4.135 3.960 0.001 0.000 0.315 324 G HA3 0.174 4.135 3.960 0.001 0.000 0.315 324 G C -1.378 173.597 174.900 0.125 0.000 1.284 324 G CA -0.707 44.450 45.100 0.096 0.000 0.985 324 G HN 1.007 nan 8.290 nan 0.000 0.504 325 E N 0.038 120.305 120.200 0.112 0.000 2.249 325 E HA 0.327 4.678 4.350 0.001 0.000 0.280 325 E C -0.083 176.619 176.600 0.170 0.000 1.016 325 E CA -0.894 55.587 56.400 0.135 0.000 0.830 325 E CB 0.749 30.503 29.700 0.090 0.000 1.081 325 E HN 0.567 nan 8.360 nan 0.000 0.395 326 W N 5.267 126.600 121.300 0.054 0.000 2.210 326 W HA 0.061 4.722 4.660 0.001 0.000 0.330 326 W C -0.520 176.032 176.519 0.054 0.000 1.334 326 W CA -0.163 57.217 57.345 0.057 0.000 1.227 326 W CB 0.792 30.279 29.460 0.044 0.000 1.178 326 W HN 0.514 nan 8.180 nan 0.000 0.560 327 N N 4.582 122.815 118.700 -0.779 0.000 2.546 327 N HA 0.027 4.767 4.740 0.001 0.000 0.238 327 N C 0.351 175.587 175.510 -0.457 0.000 0.984 327 N CA -0.030 52.739 53.050 -0.467 0.000 0.935 327 N CB 0.536 38.808 38.487 -0.358 0.000 1.122 327 N HN 0.382 nan 8.380 nan 0.000 0.510 328 D N 1.536 121.913 120.400 -0.038 0.000 2.312 328 D HA -0.135 4.505 4.640 0.001 0.000 0.211 328 D C 0.735 177.079 176.300 0.072 0.000 0.964 328 D CA 0.651 54.746 54.000 0.159 0.000 0.877 328 D CB 0.472 41.406 40.800 0.224 0.000 0.924 328 D HN 0.625 nan 8.370 nan 0.000 0.515 329 D N 0.865 121.268 120.400 0.004 0.000 2.097 329 D HA -0.089 4.552 4.640 0.001 0.000 0.197 329 D C 2.327 178.621 176.300 -0.009 0.000 0.984 329 D CA 0.625 54.626 54.000 0.003 0.000 0.826 329 D CB -0.134 40.660 40.800 -0.010 0.000 0.973 329 D HN 0.128 nan 8.370 nan 0.000 0.460 330 L N -1.069 120.115 121.223 -0.064 0.000 2.046 330 L HA -0.008 4.332 4.340 0.001 0.000 0.208 330 L C 1.258 178.126 176.870 -0.004 0.000 1.077 330 L CA 0.674 55.478 54.840 -0.060 0.000 0.747 330 L CB -0.112 41.865 42.059 -0.137 0.000 0.896 330 L HN 0.207 nan 8.230 nan 0.000 0.432 331 M N -1.380 118.235 119.600 0.025 0.000 2.325 331 M HA 0.281 4.761 4.480 0.001 0.000 0.285 331 M C -1.395 175.133 176.300 0.381 0.000 1.119 331 M CA -0.123 55.292 55.300 0.192 0.000 0.959 331 M CB 2.268 35.025 32.600 0.261 0.000 1.737 331 M HN -0.247 nan 8.290 nan 0.000 0.486 332 T N 1.575 116.295 114.554 0.276 0.000 2.916 332 T HA 0.424 4.774 4.350 0.001 0.000 0.305 332 T C -1.402 173.380 174.700 0.137 0.000 1.119 332 T CA -0.359 61.895 62.100 0.256 0.000 1.008 332 T CB 1.913 70.902 68.868 0.202 0.000 1.129 332 T HN 0.664 nan 8.240 nan 0.000 0.480 333 S N 3.205 118.949 115.700 0.074 0.000 2.416 333 S HA 0.282 4.752 4.470 0.001 0.000 0.302 333 S C 1.389 176.004 174.600 0.025 0.000 1.120 333 S CA -0.659 57.556 58.200 0.025 0.000 1.067 333 S CB -0.178 63.005 63.200 -0.029 0.000 1.057 333 S HN 0.545 nan 8.310 nan 0.000 0.518 334 V N 5.153 125.087 119.914 0.033 0.000 2.379 334 V HA 0.077 4.197 4.120 0.001 0.000 0.245 334 V C 0.699 176.802 176.094 0.014 0.000 1.044 334 V CA 1.086 63.403 62.300 0.028 0.000 1.036 334 V CB -0.368 31.473 31.823 0.031 0.000 0.664 334 V HN 0.729 nan 8.190 nan 0.000 0.453 335 L N 0.361 121.590 121.223 0.009 0.000 2.406 335 L HA 0.767 5.107 4.340 0.001 0.000 0.270 335 L C 0.012 176.879 176.870 -0.006 0.000 0.982 335 L CA -0.471 54.370 54.840 0.001 0.000 0.843 335 L CB 0.959 43.020 42.059 0.003 0.000 1.225 335 L HN 0.055 nan 8.230 nan 0.000 0.412 336 A N 5.810 128.622 122.820 -0.014 0.000 2.466 336 A HA 0.538 4.859 4.320 0.001 0.000 0.238 336 A C -2.180 175.392 177.584 -0.020 0.000 1.074 336 A CA -0.852 51.170 52.037 -0.024 0.000 0.774 336 A CB -0.789 18.191 19.000 -0.033 0.000 1.015 336 A HN 0.666 nan 8.150 nan 0.000 0.498 337 P HA 0.074 nan 4.420 nan 0.000 0.257 337 P C -0.355 176.934 177.300 -0.018 0.000 1.162 337 P CA 1.013 64.101 63.100 -0.020 0.000 0.762 337 P CB 0.191 31.876 31.700 -0.025 0.000 0.753 338 S N 1.299 116.991 115.700 -0.014 0.000 2.567 338 S HA 0.691 5.162 4.470 0.001 0.000 0.270 338 S C 0.090 174.684 174.600 -0.010 0.000 1.152 338 S CA -0.743 57.450 58.200 -0.012 0.000 0.835 338 S CB 1.104 64.297 63.200 -0.011 0.000 1.115 338 S HN 0.484 nan 8.310 nan 0.000 0.459 339 G N 0.000 108.794 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 339 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925