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 2ppa_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 WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.604 177.584 0.034 0.000 1.274 4 A CA 0.000 52.077 52.037 0.067 0.000 0.836 4 A CB 0.000 19.065 19.000 0.108 0.000 0.831 5 T N -0.186 114.372 114.554 0.007 0.000 2.849 5 T HA 0.595 4.945 4.350 0.000 0.000 0.284 5 T C 1.530 176.208 174.700 -0.038 0.000 1.004 5 T CA 0.318 62.412 62.100 -0.010 0.000 1.021 5 T CB 1.319 70.181 68.868 -0.011 0.000 1.013 5 T HN 2.030 nan 8.240 nan 0.000 0.527 6 A N 1.296 124.091 122.820 -0.042 0.000 1.908 6 A HA 0.093 4.413 4.320 0.000 0.000 0.218 6 A C 2.653 180.195 177.584 -0.071 0.000 1.181 6 A CA 2.068 54.066 52.037 -0.065 0.000 0.627 6 A CB -1.601 17.371 19.000 -0.047 0.000 0.818 6 A HN 1.262 nan 8.150 nan 0.000 0.445 7 A N -0.348 122.442 122.820 -0.049 0.000 1.877 7 A HA -0.201 4.119 4.320 0.000 0.000 0.216 7 A C 1.931 179.484 177.584 -0.053 0.000 1.186 7 A CA 1.776 53.786 52.037 -0.046 0.000 0.620 7 A CB -0.614 18.368 19.000 -0.031 0.000 0.822 7 A HN 0.635 nan 8.150 nan 0.000 0.443 8 E N -0.405 119.767 120.200 -0.047 0.000 2.085 8 E HA -0.179 4.171 4.350 0.000 0.000 0.194 8 E C 1.880 178.434 176.600 -0.078 0.000 0.994 8 E CA 1.391 57.765 56.400 -0.043 0.000 0.801 8 E CB -0.312 29.377 29.700 -0.019 0.000 0.743 8 E HN 0.714 nan 8.360 nan 0.000 0.453 9 I N 0.902 121.390 120.570 -0.136 0.000 2.226 9 I HA -0.254 3.916 4.170 0.000 0.000 0.245 9 I C 2.461 178.458 176.117 -0.201 0.000 1.100 9 I CA 0.913 62.054 61.300 -0.264 0.000 1.374 9 I CB -0.271 37.459 38.000 -0.450 0.000 1.057 9 I HN 0.085 nan 8.210 nan 0.000 0.413 10 A N 0.569 123.304 122.820 -0.141 0.000 2.070 10 A HA -0.063 4.258 4.320 0.000 0.000 0.220 10 A C 2.373 179.908 177.584 -0.081 0.000 1.159 10 A CA 1.687 53.660 52.037 -0.106 0.000 0.656 10 A CB -0.579 18.374 19.000 -0.080 0.000 0.800 10 A HN 0.444 nan 8.150 nan 0.000 0.453 11 A N -0.876 121.901 122.820 -0.071 0.000 2.178 11 A HA 0.438 4.758 4.320 0.000 0.000 0.211 11 A C 0.882 178.438 177.584 -0.047 0.000 1.157 11 A CA -0.214 51.792 52.037 -0.051 0.000 0.780 11 A CB -0.268 18.709 19.000 -0.039 0.000 0.828 11 A HN 0.423 nan 8.150 nan 0.000 0.476 12 L N 0.890 122.077 121.223 -0.059 0.000 2.439 12 L HA 0.218 4.558 4.340 0.000 0.000 0.269 12 L C -2.189 174.657 176.870 -0.040 0.000 1.179 12 L CA -1.865 52.952 54.840 -0.039 0.000 0.828 12 L CB 0.190 42.230 42.059 -0.032 0.000 1.106 12 L HN 0.049 nan 8.230 nan 0.000 0.467 13 P HA 0.129 nan 4.420 nan 0.000 0.266 13 P C -0.903 176.372 177.300 -0.041 0.000 1.195 13 P CA -0.160 62.920 63.100 -0.033 0.000 0.768 13 P CB 0.553 32.237 31.700 -0.027 0.000 0.838 14 R N 1.815 122.283 120.500 -0.052 0.000 2.540 14 R HA 0.522 4.862 4.340 0.000 0.000 0.287 14 R C -0.189 176.066 176.300 -0.076 0.000 0.980 14 R CA -0.386 55.673 56.100 -0.068 0.000 0.966 14 R CB 0.938 31.195 30.300 -0.072 0.000 1.106 14 R HN 0.432 nan 8.270 nan 0.000 0.480 15 Q N 1.772 121.508 119.800 -0.105 0.000 2.263 15 Q HA 0.277 4.618 4.340 0.000 0.000 0.266 15 Q C -1.225 174.651 176.000 -0.206 0.000 1.002 15 Q CA -0.645 55.082 55.803 -0.127 0.000 0.790 15 Q CB 1.453 30.127 28.738 -0.106 0.000 1.272 15 Q HN 0.384 nan 8.270 nan 0.000 0.435 16 K N 2.344 122.631 120.400 -0.188 0.000 2.258 16 K HA 0.405 4.725 4.320 0.000 0.000 0.284 16 K C -0.812 175.617 176.600 -0.284 0.000 1.051 16 K CA -0.374 55.772 56.287 -0.236 0.000 0.923 16 K CB 1.582 33.993 32.500 -0.149 0.000 1.046 16 K HN 0.326 nan 8.250 nan 0.000 0.474 17 V N 3.057 122.697 119.914 -0.457 0.000 2.513 17 V HA 0.170 4.290 4.120 0.000 0.000 0.299 17 V C -0.484 175.452 176.094 -0.264 0.000 1.035 17 V CA -0.828 61.194 62.300 -0.464 0.000 0.889 17 V CB 1.786 33.066 31.823 -0.904 0.000 0.988 17 V HN 0.651 nan 8.190 nan 0.000 0.440 18 E N 3.704 123.828 120.200 -0.127 0.000 2.115 18 E HA 0.498 4.848 4.350 0.000 0.000 0.282 18 E C -0.585 176.063 176.600 0.079 0.000 0.987 18 E CA -0.137 56.258 56.400 -0.008 0.000 0.797 18 E CB 1.108 30.815 29.700 0.011 0.000 1.086 18 E HN 0.484 nan 8.360 nan 0.000 0.397 19 L N 2.734 124.044 121.223 0.146 0.000 2.452 19 L HA 0.393 4.733 4.340 0.000 0.000 0.267 19 L C 0.125 177.118 176.870 0.205 0.000 1.188 19 L CA -0.612 54.370 54.840 0.237 0.000 0.821 19 L CB 0.427 42.633 42.059 0.244 0.000 1.102 19 L HN 0.318 nan 8.230 nan 0.000 0.470 20 V N -2.251 117.809 119.914 0.243 0.000 3.001 20 V HA 0.507 4.628 4.120 0.000 0.000 0.314 20 V C -0.826 175.409 176.094 0.234 0.000 1.099 20 V CA -1.152 61.273 62.300 0.208 0.000 0.989 20 V CB 1.960 33.903 31.823 0.200 0.000 1.040 20 V HN 0.517 nan 8.190 nan 0.000 0.434 21 D N 3.070 123.602 120.400 0.221 0.000 2.389 21 D HA 0.368 5.008 4.640 0.000 0.000 0.247 21 D C -2.473 173.996 176.300 0.282 0.000 1.128 21 D CA -1.012 53.123 54.000 0.226 0.000 0.884 21 D CB 0.935 41.847 40.800 0.187 0.000 1.194 21 D HN 0.496 nan 8.370 nan 0.000 0.441 22 P HA 0.006 nan 4.420 nan 0.000 0.267 22 P C -1.840 175.479 177.300 0.031 0.000 1.201 22 P CA -0.748 62.432 63.100 0.133 0.000 0.775 22 P CB 0.108 31.835 31.700 0.045 0.000 0.854 23 P HA 0.051 nan 4.420 nan 0.000 0.249 23 P C -0.187 177.070 177.300 -0.072 0.000 1.229 23 P CA 0.263 63.258 63.100 -0.176 0.000 0.788 23 P CB 0.087 31.582 31.700 -0.341 0.000 1.072 24 F N 0.094 120.147 119.950 0.172 0.000 2.444 24 F HA 0.205 4.732 4.527 0.001 0.000 0.331 24 F C 1.151 177.023 175.800 0.119 0.000 1.167 24 F CA -0.324 57.753 58.000 0.129 0.000 1.262 24 F CB 0.418 39.481 39.000 0.106 0.000 1.196 24 F HN -0.343 nan 8.300 nan 0.000 0.583 25 V N 0.900 120.976 119.914 0.271 0.000 2.656 25 V HA 0.198 4.318 4.120 0.000 0.000 0.307 25 V C -0.052 176.143 176.094 0.169 0.000 1.051 25 V CA -1.107 61.279 62.300 0.143 0.000 0.893 25 V CB 1.531 33.374 31.823 0.033 0.000 0.999 25 V HN 0.803 nan 8.190 nan 0.000 0.426 26 H N 2.838 122.047 119.070 0.231 0.000 2.929 26 H HA 0.419 4.975 4.556 0.001 0.000 0.358 26 H C 0.267 175.780 175.328 0.309 0.000 1.111 26 H CA 0.011 56.196 56.048 0.229 0.000 1.409 26 H CB 0.866 30.763 29.762 0.224 0.000 1.373 26 H HN 0.809 nan 8.280 nan 0.000 0.610 27 A N 3.689 126.742 122.820 0.389 0.000 2.565 27 A HA 0.140 4.460 4.320 0.000 0.000 0.237 27 A C 0.157 177.997 177.584 0.427 0.000 1.053 27 A CA 0.578 52.778 52.037 0.271 0.000 0.755 27 A CB -0.369 18.723 19.000 0.154 0.000 0.980 27 A HN 1.050 nan 8.150 nan 0.000 0.506 28 H N -0.324 118.844 119.070 0.163 0.000 2.967 28 H HA 0.629 5.186 4.556 0.000 0.000 0.318 28 H C -1.308 174.093 175.328 0.121 0.000 1.375 28 H CA -0.168 55.986 56.048 0.177 0.000 1.132 28 H CB 0.756 30.613 29.762 0.159 0.000 1.848 28 H HN 0.599 nan 8.280 nan 0.000 0.524 29 S N -0.184 115.647 115.700 0.219 0.000 2.475 29 S HA 0.175 4.645 4.470 0.000 0.000 0.298 29 S C 0.798 175.558 174.600 0.266 0.000 1.119 29 S CA -0.459 57.806 58.200 0.107 0.000 1.085 29 S CB 1.661 64.901 63.200 0.067 0.000 1.028 29 S HN 0.665 nan 8.310 nan 0.000 0.489 30 Q N 2.012 121.863 119.800 0.085 0.000 2.049 30 Q HA 0.048 4.389 4.340 0.000 0.000 0.198 30 Q C 0.121 176.250 176.000 0.214 0.000 0.971 30 Q CA 0.988 56.856 55.803 0.109 0.000 0.833 30 Q CB -0.008 28.613 28.738 -0.194 0.000 0.896 30 Q HN 0.554 nan 8.270 nan 0.000 0.434 31 V N 1.792 121.736 119.914 0.050 0.000 2.461 31 V HA 0.264 4.384 4.120 0.000 0.000 0.275 31 V C -0.005 175.996 176.094 -0.155 0.000 1.047 31 V CA -0.664 61.626 62.300 -0.017 0.000 0.955 31 V CB 0.866 32.660 31.823 -0.049 0.000 0.988 31 V HN 0.249 nan 8.190 nan 0.000 0.471 32 A N 4.618 127.214 122.820 -0.374 0.000 2.546 32 A HA 0.157 4.477 4.320 0.000 0.000 0.243 32 A C 0.499 177.903 177.584 -0.301 0.000 1.063 32 A CA -0.092 51.532 52.037 -0.688 0.000 0.757 32 A CB -0.181 18.471 19.000 -0.580 0.000 0.991 32 A HN 0.882 nan 8.150 nan 0.000 0.503 33 E N 2.306 122.361 120.200 -0.241 0.000 1.932 33 E HA 0.414 4.765 4.350 0.000 0.000 0.275 33 E C 1.008 177.552 176.600 -0.093 0.000 1.159 33 E CA 0.639 56.969 56.400 -0.117 0.000 0.905 33 E CB 0.081 29.740 29.700 -0.068 0.000 1.059 33 E HN 1.228 nan 8.360 nan 0.000 0.400 34 G N 2.706 111.459 108.800 -0.080 0.000 2.645 34 G HA2 -0.247 3.713 3.960 0.000 0.000 0.239 34 G HA3 -0.247 3.713 3.960 0.000 0.000 0.239 34 G C 0.442 175.309 174.900 -0.054 0.000 1.331 34 G CA -0.796 44.271 45.100 -0.056 0.000 0.890 34 G HN 0.689 nan 8.290 nan 0.000 0.572 35 G N 0.040 108.820 108.800 -0.033 0.000 2.611 35 G HA2 0.589 4.550 3.960 0.000 0.000 0.273 35 G HA3 0.589 4.550 3.960 0.000 0.000 0.273 35 G C -1.976 172.919 174.900 -0.009 0.000 1.305 35 G CA 0.053 45.142 45.100 -0.019 0.000 1.010 35 G HN 0.728 nan 8.290 nan 0.000 0.509 36 P HA 0.199 nan 4.420 nan 0.000 0.266 36 P C -0.488 176.847 177.300 0.058 0.000 1.195 36 P CA 0.257 63.380 63.100 0.039 0.000 0.768 36 P CB 0.550 32.295 31.700 0.075 0.000 0.838 37 K N 0.261 120.700 120.400 0.065 0.000 2.400 37 K HA 0.653 4.973 4.320 0.000 0.000 0.246 37 K C -1.235 175.421 176.600 0.093 0.000 0.995 37 K CA -1.219 55.099 56.287 0.051 0.000 0.840 37 K CB 1.202 33.707 32.500 0.009 0.000 1.293 37 K HN -0.027 nan 8.250 nan 0.000 0.445 38 V N 2.170 122.105 119.914 0.036 0.000 2.348 38 V HA 0.148 4.268 4.120 0.000 0.000 0.270 38 V C -0.473 175.588 176.094 -0.056 0.000 1.037 38 V CA -0.747 61.560 62.300 0.012 0.000 0.872 38 V CB 1.081 32.870 31.823 -0.058 0.000 1.002 38 V HN 0.500 nan 8.190 nan 0.000 0.464 39 V N 5.382 125.254 119.914 -0.071 0.000 2.383 39 V HA 0.357 4.478 4.120 0.000 0.000 0.275 39 V C 0.180 176.103 176.094 -0.285 0.000 1.036 39 V CA -0.622 61.566 62.300 -0.186 0.000 0.889 39 V CB 1.279 33.035 31.823 -0.111 0.000 0.985 39 V HN 0.882 nan 8.190 nan 0.000 0.459 40 E N 4.392 124.339 120.200 -0.421 0.000 2.175 40 E HA 0.633 4.983 4.350 0.000 0.000 0.278 40 E C -1.391 174.872 176.600 -0.562 0.000 0.969 40 E CA -0.249 55.954 56.400 -0.329 0.000 0.796 40 E CB 1.679 31.259 29.700 -0.201 0.000 1.104 40 E HN 0.543 nan 8.360 nan 0.000 0.395 41 F N 0.507 120.415 119.950 -0.071 0.000 2.577 41 F HA 0.469 4.996 4.527 0.000 0.000 0.318 41 F C 0.108 175.895 175.800 -0.022 0.000 1.065 41 F CA -0.710 57.256 58.000 -0.056 0.000 0.929 41 F CB 2.458 41.425 39.000 -0.054 0.000 1.237 41 F HN 0.168 nan 8.300 nan 0.000 0.468 42 T N 3.423 118.086 114.554 0.181 0.000 2.886 42 T HA 0.671 5.021 4.350 0.000 0.000 0.292 42 T C -0.708 174.071 174.700 0.132 0.000 1.012 42 T CA -0.695 61.479 62.100 0.124 0.000 0.982 42 T CB 1.418 70.330 68.868 0.073 0.000 1.018 42 T HN 0.411 nan 8.240 nan 0.000 0.451 43 M N 2.649 122.323 119.600 0.124 0.000 2.386 43 M HA 0.485 4.965 4.480 0.000 0.000 0.293 43 M C -1.181 175.198 176.300 0.132 0.000 1.120 43 M CA -0.969 54.414 55.300 0.138 0.000 0.909 43 M CB 2.604 35.300 32.600 0.161 0.000 1.661 43 M HN 0.263 nan 8.290 nan 0.000 0.452 44 V N 3.952 123.932 119.914 0.110 0.000 2.472 44 V HA 0.467 4.587 4.120 0.000 0.000 0.290 44 V C -0.094 176.030 176.094 0.050 0.000 1.037 44 V CA -0.608 61.736 62.300 0.074 0.000 0.908 44 V CB 1.834 33.688 31.823 0.052 0.000 0.985 44 V HN 0.686 nan 8.190 nan 0.000 0.454 45 I N 4.690 125.252 120.570 -0.013 0.000 2.371 45 I HA 0.311 4.481 4.170 0.000 0.000 0.290 45 I C 0.160 176.194 176.117 -0.138 0.000 1.028 45 I CA -0.015 61.191 61.300 -0.156 0.000 1.345 45 I CB 0.676 38.477 38.000 -0.331 0.000 1.407 45 I HN 0.552 nan 8.210 nan 0.000 0.501 46 E N 6.764 126.878 120.200 -0.143 0.000 2.165 46 E HA 0.308 4.659 4.350 0.000 0.000 0.266 46 E C -0.981 175.545 176.600 -0.124 0.000 0.889 46 E CA -0.571 55.772 56.400 -0.094 0.000 0.756 46 E CB 1.678 31.352 29.700 -0.043 0.000 1.131 46 E HN 0.512 nan 8.360 nan 0.000 0.411 47 E N 3.202 123.350 120.200 -0.087 0.000 2.152 47 E HA 0.196 4.546 4.350 0.000 0.000 0.285 47 E C -0.139 176.442 176.600 -0.032 0.000 1.043 47 E CA -0.167 56.197 56.400 -0.060 0.000 0.839 47 E CB 0.809 30.509 29.700 0.000 0.000 1.069 47 E HN 0.333 nan 8.360 nan 0.000 0.399 48 K N 1.820 122.187 120.400 -0.055 0.000 2.532 48 K HA 0.411 4.731 4.320 0.000 0.000 0.265 48 K C -0.930 175.584 176.600 -0.144 0.000 0.948 48 K CA -1.076 55.169 56.287 -0.070 0.000 0.842 48 K CB 1.668 34.132 32.500 -0.061 0.000 1.392 48 K HN 0.049 nan 8.250 nan 0.000 0.436 49 K N 2.378 122.659 120.400 -0.199 0.000 2.368 49 K HA 0.255 4.575 4.320 0.000 0.000 0.282 49 K C 0.096 176.573 176.600 -0.206 0.000 1.035 49 K CA -0.326 55.778 56.287 -0.306 0.000 0.973 49 K CB 0.371 32.692 32.500 -0.299 0.000 0.957 49 K HN 0.592 nan 8.250 nan 0.000 0.474 50 I N -0.759 119.672 120.570 -0.232 0.000 2.603 50 I HA 0.428 4.598 4.170 0.000 0.000 0.300 50 I C -0.553 175.431 176.117 -0.223 0.000 1.017 50 I CA -1.262 59.925 61.300 -0.189 0.000 1.098 50 I CB 1.841 39.745 38.000 -0.160 0.000 1.279 50 I HN 0.078 nan 8.210 nan 0.000 0.437 51 V N 6.142 125.955 119.914 -0.169 0.000 2.370 51 V HA 0.264 4.384 4.120 0.000 0.000 0.279 51 V C 0.919 176.907 176.094 -0.176 0.000 1.029 51 V CA -0.340 61.857 62.300 -0.172 0.000 0.870 51 V CB 1.324 33.079 31.823 -0.113 0.000 0.984 51 V HN 0.853 nan 8.190 nan 0.000 0.451 52 I N 0.536 120.955 120.570 -0.251 0.000 4.057 52 I HA 0.448 4.618 4.170 0.000 0.000 0.334 52 I C 0.166 176.184 176.117 -0.166 0.000 1.308 52 I CA -0.027 61.127 61.300 -0.244 0.000 1.125 52 I CB 0.586 38.324 38.000 -0.436 0.000 1.034 52 I HN 0.664 nan 8.210 nan 0.000 0.401 53 D N -0.336 119.985 120.400 -0.132 0.000 2.643 53 D HA 0.122 4.762 4.640 0.000 0.000 0.283 53 D C -0.179 176.111 176.300 -0.017 0.000 1.242 53 D CA -0.313 53.669 54.000 -0.030 0.000 0.863 53 D CB 0.562 41.402 40.800 0.065 0.000 1.382 53 D HN 0.048 nan 8.370 nan 0.000 0.444 54 D N -0.883 119.524 120.400 0.012 0.000 2.363 54 D HA 0.119 4.759 4.640 0.000 0.000 0.226 54 D C 1.237 177.550 176.300 0.022 0.000 1.020 54 D CA 0.458 54.465 54.000 0.011 0.000 0.892 54 D CB -0.301 40.508 40.800 0.015 0.000 0.900 54 D HN 0.440 nan 8.370 nan 0.000 0.531 55 A N -0.099 122.745 122.820 0.041 0.000 2.307 55 A HA 0.554 4.874 4.320 0.000 0.000 0.218 55 A C 1.910 179.518 177.584 0.041 0.000 1.228 55 A CA 0.279 52.353 52.037 0.061 0.000 0.857 55 A CB -0.637 18.439 19.000 0.126 0.000 0.897 55 A HN 0.518 nan 8.150 nan 0.000 0.495 56 G N -0.737 108.064 108.800 0.001 0.000 2.148 56 G HA2 -0.245 3.715 3.960 0.000 0.000 0.254 56 G HA3 -0.245 3.715 3.960 0.000 0.000 0.254 56 G C 0.346 175.218 174.900 -0.048 0.000 0.981 56 G CA 0.414 45.499 45.100 -0.023 0.000 0.670 56 G HN 0.621 nan 8.290 nan 0.000 0.528 57 T N 1.211 115.721 114.554 -0.074 0.000 2.902 57 T HA 0.392 4.742 4.350 0.000 0.000 0.301 57 T C 0.399 174.957 174.700 -0.236 0.000 1.012 57 T CA 0.611 62.614 62.100 -0.160 0.000 1.151 57 T CB 1.135 69.787 68.868 -0.359 0.000 0.946 57 T HN 0.479 nan 8.240 nan 0.000 0.542 58 E N 1.480 121.568 120.200 -0.186 0.000 2.202 58 E HA 0.599 4.949 4.350 0.000 0.000 0.272 58 E C -0.906 175.540 176.600 -0.257 0.000 0.951 58 E CA -0.840 55.434 56.400 -0.211 0.000 0.813 58 E CB 1.866 31.489 29.700 -0.129 0.000 1.151 58 E HN 0.251 nan 8.360 nan 0.000 0.398 59 V N 2.435 122.133 119.914 -0.361 0.000 2.656 59 V HA 0.130 4.250 4.120 0.000 0.000 0.307 59 V C -0.556 175.355 176.094 -0.305 0.000 1.051 59 V CA -0.797 61.282 62.300 -0.368 0.000 0.893 59 V CB 1.813 33.160 31.823 -0.792 0.000 0.999 59 V HN 0.707 nan 8.190 nan 0.000 0.426 60 H N 3.688 122.678 119.070 -0.133 0.000 3.109 60 H HA 0.397 4.953 4.556 0.000 0.000 0.266 60 H C 0.458 175.683 175.328 -0.171 0.000 1.334 60 H CA 0.143 56.126 56.048 -0.109 0.000 1.456 60 H CB 0.879 30.613 29.762 -0.047 0.000 1.587 60 H HN 0.783 nan 8.280 nan 0.000 0.500 61 A N 4.039 126.779 122.820 -0.133 0.000 2.351 61 A HA 0.402 4.722 4.320 0.000 0.000 0.257 61 A C 0.395 177.892 177.584 -0.144 0.000 1.087 61 A CA -0.297 51.670 52.037 -0.117 0.000 0.798 61 A CB 0.440 19.385 19.000 -0.090 0.000 1.033 61 A HN 0.727 nan 8.150 nan 0.000 0.488 62 M N 2.058 121.548 119.600 -0.183 0.000 2.022 62 M HA 0.454 4.934 4.480 0.000 0.000 0.298 62 M C -0.311 175.819 176.300 -0.282 0.000 0.909 62 M CA 0.068 55.206 55.300 -0.270 0.000 0.914 62 M CB 1.741 34.141 32.600 -0.334 0.000 1.486 62 M HN 0.728 nan 8.290 nan 0.000 0.415 63 A N 3.171 125.838 122.820 -0.254 0.000 2.285 63 A HA 0.740 5.060 4.320 0.000 0.000 0.310 63 A C -0.860 176.650 177.584 -0.123 0.000 1.266 63 A CA -0.519 51.439 52.037 -0.132 0.000 0.832 63 A CB 0.291 19.266 19.000 -0.042 0.000 1.163 63 A HN 0.669 nan 8.150 nan 0.000 0.499 64 F N 2.270 122.229 119.950 0.015 0.000 2.590 64 F HA 0.082 4.609 4.527 0.000 0.000 0.389 64 F C 1.460 177.300 175.800 0.067 0.000 1.049 64 F CA 1.516 59.547 58.000 0.052 0.000 1.199 64 F CB 0.030 39.128 39.000 0.163 0.000 1.058 64 F HN 0.866 nan 8.300 nan 0.000 0.556 65 N N 1.958 120.796 118.700 0.231 0.000 2.800 65 N HA -0.220 4.521 4.740 0.000 0.000 0.250 65 N C 0.958 176.538 175.510 0.116 0.000 1.078 65 N CA 1.321 54.470 53.050 0.165 0.000 0.804 65 N CB -1.095 37.508 38.487 0.193 0.000 1.135 65 N HN 1.141 nan 8.380 nan 0.000 0.565 66 G N -2.493 106.355 108.800 0.079 0.000 2.179 66 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 66 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 66 G C 0.147 175.078 174.900 0.053 0.000 0.977 66 G CA 1.391 46.518 45.100 0.045 0.000 0.641 66 G HN 1.370 nan 8.290 nan 0.000 0.533 67 T N -2.722 111.886 114.554 0.090 0.000 2.924 67 T HA 0.735 5.085 4.350 0.000 0.000 0.291 67 T C -0.645 174.111 174.700 0.094 0.000 1.045 67 T CA -0.499 61.654 62.100 0.087 0.000 1.015 67 T CB 3.014 71.947 68.868 0.107 0.000 1.103 67 T HN 0.842 nan 8.240 nan 0.000 0.496 68 V N 3.656 123.612 119.914 0.070 0.000 2.376 68 V HA 0.476 4.597 4.120 0.000 0.000 0.287 68 V C -2.139 173.963 176.094 0.013 0.000 1.015 68 V CA -1.843 60.496 62.300 0.066 0.000 0.834 68 V CB 1.376 33.259 31.823 0.100 0.000 1.001 68 V HN 0.841 nan 8.190 nan 0.000 0.428 69 P HA 0.233 nan 4.420 nan 0.000 0.275 69 P C 0.377 177.764 177.300 0.146 0.000 1.266 69 P CA 0.013 63.135 63.100 0.036 0.000 0.793 69 P CB 0.941 32.625 31.700 -0.026 0.000 1.074 70 G N 0.582 109.509 108.800 0.211 0.000 2.664 70 G HA2 0.290 4.250 3.960 0.000 0.000 0.242 70 G HA3 0.290 4.250 3.960 0.000 0.000 0.242 70 G C -2.281 172.810 174.900 0.317 0.000 1.225 70 G CA -0.864 44.427 45.100 0.319 0.000 0.849 70 G HN 0.420 nan 8.290 nan 0.000 0.581 71 P HA 0.152 nan 4.420 nan 0.000 0.274 71 P C -0.410 177.003 177.300 0.188 0.000 1.237 71 P CA -0.633 62.631 63.100 0.273 0.000 0.793 71 P CB 1.180 33.020 31.700 0.234 0.000 0.977 72 L N 2.555 123.820 121.223 0.070 0.000 2.319 72 L HA 0.250 4.590 4.340 0.000 0.000 0.280 72 L C 0.209 177.060 176.870 -0.033 0.000 1.099 72 L CA 0.272 55.016 54.840 -0.160 0.000 0.828 72 L CB -0.215 41.653 42.059 -0.317 0.000 1.150 72 L HN 0.282 nan 8.230 nan 0.000 0.442 73 M N 5.294 124.824 119.600 -0.117 0.000 2.238 73 M HA 0.470 4.951 4.480 0.000 0.000 0.350 73 M C -0.966 175.298 176.300 -0.060 0.000 1.138 73 M CA -0.732 54.427 55.300 -0.235 0.000 1.040 73 M CB 1.761 33.813 32.600 -0.914 0.000 1.639 73 M HN 0.244 nan 8.290 nan 0.000 0.451 74 V N 4.259 124.332 119.914 0.265 0.000 2.409 74 V HA 0.684 4.804 4.120 0.000 0.000 0.291 74 V C -0.141 176.088 176.094 0.224 0.000 1.020 74 V CA -0.711 61.611 62.300 0.037 0.000 0.848 74 V CB 1.572 33.169 31.823 -0.377 0.000 0.990 74 V HN 0.778 nan 8.190 nan 0.000 0.430 75 V N 1.898 121.844 119.914 0.053 0.000 3.156 75 V HA 0.748 4.869 4.120 0.000 0.000 0.311 75 V C -0.907 175.116 176.094 -0.119 0.000 1.208 75 V CA -0.864 61.477 62.300 0.068 0.000 1.063 75 V CB 2.234 34.091 31.823 0.057 0.000 1.098 75 V HN 0.813 nan 8.190 nan 0.000 0.452 76 H N -0.370 118.728 119.070 0.046 0.000 2.651 76 H HA 0.546 5.102 4.556 0.000 0.000 0.353 76 H C -0.206 175.123 175.328 0.002 0.000 1.178 76 H CA -0.327 55.744 56.048 0.038 0.000 1.224 76 H CB 1.248 31.030 29.762 0.033 0.000 1.702 76 H HN 0.891 nan 8.280 nan 0.000 0.550 77 Q N 1.128 121.013 119.800 0.142 0.000 2.286 77 Q HA -0.089 4.251 4.340 0.000 0.000 0.290 77 Q C -0.358 175.644 176.000 0.003 0.000 1.049 77 Q CA 0.582 56.421 55.803 0.060 0.000 0.923 77 Q CB 0.182 28.968 28.738 0.081 0.000 1.183 77 Q HN 0.732 nan 8.270 nan 0.000 0.383 78 D N 1.451 121.798 120.400 -0.087 0.000 2.911 78 D HA -0.166 4.475 4.640 0.000 0.000 0.199 78 D C -0.782 175.354 176.300 -0.273 0.000 1.041 78 D CA 1.149 55.041 54.000 -0.179 0.000 1.013 78 D CB -0.601 40.143 40.800 -0.094 0.000 1.093 78 D HN 0.616 nan 8.370 nan 0.000 0.431 79 D N -0.578 119.714 120.400 -0.180 0.000 2.361 79 D HA 0.158 4.798 4.640 0.000 0.000 0.239 79 D C 0.417 176.465 176.300 -0.419 0.000 1.200 79 D CA 0.398 54.298 54.000 -0.166 0.000 0.915 79 D CB 0.186 40.964 40.800 -0.037 0.000 1.170 79 D HN 0.092 nan 8.370 nan 0.000 0.444 80 Y N 0.089 120.294 120.300 -0.159 0.000 2.341 80 Y HA 0.357 4.907 4.550 0.001 0.000 0.337 80 Y C 0.306 176.002 175.900 -0.339 0.000 1.014 80 Y CA -0.752 57.189 58.100 -0.264 0.000 1.111 80 Y CB 1.196 39.547 38.460 -0.182 0.000 1.194 80 Y HN 0.117 nan 8.280 nan 0.000 0.462 81 L N 3.943 124.841 121.223 -0.542 0.000 2.264 81 L HA 0.453 4.793 4.340 0.000 0.000 0.289 81 L C -0.534 176.108 176.870 -0.379 0.000 1.044 81 L CA -0.348 54.192 54.840 -0.501 0.000 0.807 81 L CB 0.867 42.366 42.059 -0.933 0.000 1.192 81 L HN 0.715 nan 8.230 nan 0.000 0.425 82 E N 5.123 125.259 120.200 -0.107 0.000 2.141 82 E HA 0.301 4.652 4.350 0.000 0.000 0.259 82 E C -1.591 175.041 176.600 0.052 0.000 0.883 82 E CA -0.788 55.586 56.400 -0.043 0.000 0.744 82 E CB 1.533 31.206 29.700 -0.046 0.000 1.150 82 E HN 0.511 nan 8.360 nan 0.000 0.420 83 L N 3.955 125.229 121.223 0.084 0.000 2.296 83 L HA 0.466 4.806 4.340 0.000 0.000 0.286 83 L C -0.777 176.165 176.870 0.119 0.000 1.023 83 L CA -0.043 54.887 54.840 0.150 0.000 0.812 83 L CB 1.871 44.058 42.059 0.212 0.000 1.223 83 L HN 0.347 nan 8.230 nan 0.000 0.421 84 T N 6.523 121.140 114.554 0.106 0.000 2.733 84 T HA 0.476 4.826 4.350 0.000 0.000 0.294 84 T C -0.634 174.127 174.700 0.101 0.000 0.956 84 T CA -0.054 62.098 62.100 0.086 0.000 0.987 84 T CB 0.488 69.392 68.868 0.061 0.000 0.920 84 T HN 0.469 nan 8.240 nan 0.000 0.470 85 L N 5.616 126.902 121.223 0.106 0.000 2.313 85 L HA 0.686 5.027 4.340 0.000 0.000 0.283 85 L C -1.155 175.776 176.870 0.102 0.000 1.013 85 L CA -0.550 54.363 54.840 0.122 0.000 0.816 85 L CB 0.907 43.055 42.059 0.149 0.000 1.236 85 L HN 0.589 nan 8.230 nan 0.000 0.419 86 I N 4.528 125.155 120.570 0.095 0.000 2.436 86 I HA 0.397 4.568 4.170 0.000 0.000 0.289 86 I C -0.579 175.575 176.117 0.062 0.000 1.010 86 I CA -0.530 60.813 61.300 0.072 0.000 1.098 86 I CB 1.770 39.806 38.000 0.059 0.000 1.266 86 I HN 0.544 nan 8.210 nan 0.000 0.434 87 N N 8.166 126.905 118.700 0.066 0.000 2.558 87 N HA 0.438 5.178 4.740 0.000 0.000 0.242 87 N C -2.754 172.791 175.510 0.059 0.000 0.979 87 N CA -2.195 50.896 53.050 0.069 0.000 0.931 87 N CB 1.236 39.795 38.487 0.120 0.000 1.122 87 N HN 0.128 nan 8.380 nan 0.000 0.508 88 P HA 0.105 nan 4.420 nan 0.000 0.272 88 P C 0.319 177.644 177.300 0.041 0.000 1.230 88 P CA -0.060 63.062 63.100 0.037 0.000 0.788 88 P CB 0.530 32.246 31.700 0.026 0.000 0.949 89 E N -0.355 119.866 120.200 0.035 0.000 2.409 89 E HA -0.149 4.202 4.350 0.000 0.000 0.198 89 E C 0.828 177.447 176.600 0.033 0.000 1.024 89 E CA 1.227 57.647 56.400 0.033 0.000 0.861 89 E CB -0.964 28.752 29.700 0.027 0.000 0.788 89 E HN 0.455 nan 8.360 nan 0.000 0.521 90 T N -1.925 112.648 114.554 0.031 0.000 3.085 90 T HA 0.005 4.355 4.350 0.000 0.000 0.263 90 T C 0.700 175.422 174.700 0.037 0.000 1.127 90 T CA -0.076 62.042 62.100 0.030 0.000 1.103 90 T CB -0.177 68.705 68.868 0.023 0.000 0.921 90 T HN -0.029 nan 8.240 nan 0.000 0.510 91 N N 1.831 120.559 118.700 0.047 0.000 2.434 91 N HA 0.345 5.085 4.740 0.000 0.000 0.266 91 N C 1.312 176.863 175.510 0.068 0.000 1.223 91 N CA 0.278 53.370 53.050 0.069 0.000 0.972 91 N CB 1.511 40.061 38.487 0.104 0.000 1.207 91 N HN 0.429 nan 8.380 nan 0.000 0.525 92 T N -3.057 111.542 114.554 0.076 0.000 2.959 92 T HA 0.360 4.710 4.350 0.000 0.000 0.254 92 T C 0.590 175.308 174.700 0.031 0.000 1.003 92 T CA 0.072 62.202 62.100 0.050 0.000 0.950 92 T CB 0.036 68.932 68.868 0.047 0.000 1.090 92 T HN 0.204 nan 8.240 nan 0.000 0.503 93 L N 1.616 122.853 121.223 0.022 0.000 2.333 93 L HA 0.613 4.953 4.340 0.000 0.000 0.269 93 L C 0.152 176.892 176.870 -0.218 0.000 1.010 93 L CA -1.402 53.378 54.840 -0.099 0.000 0.818 93 L CB 1.946 43.908 42.059 -0.161 0.000 1.306 93 L HN 0.145 nan 8.230 nan 0.000 0.430 94 M N 2.121 121.599 119.600 -0.204 0.000 2.243 94 M HA 0.254 4.734 4.480 0.000 0.000 0.341 94 M C -0.975 175.089 176.300 -0.394 0.000 1.130 94 M CA 0.544 55.737 55.300 -0.178 0.000 1.162 94 M CB 0.184 32.727 32.600 -0.096 0.000 1.497 94 M HN 0.550 nan 8.290 nan 0.000 0.456 95 H N 2.537 121.619 119.070 0.020 0.000 2.977 95 H HA 0.584 5.140 4.556 0.000 0.000 0.350 95 H C -0.952 174.384 175.328 0.013 0.000 1.238 95 H CA -0.665 55.385 56.048 0.004 0.000 1.124 95 H CB 1.935 31.697 29.762 0.001 0.000 1.866 95 H HN 0.798 nan 8.280 nan 0.000 0.550 96 N N 0.283 119.088 118.700 0.175 0.000 3.449 96 N HA 0.372 5.112 4.740 0.000 0.000 0.312 96 N C -1.509 174.119 175.510 0.198 0.000 1.582 96 N CA -0.688 52.448 53.050 0.143 0.000 0.850 96 N CB 1.828 40.357 38.487 0.070 0.000 1.822 96 N HN 0.613 nan 8.380 nan 0.000 0.577 97 I N -0.652 119.978 120.570 0.101 0.000 2.607 97 I HA 0.391 4.561 4.170 0.000 0.000 0.290 97 I C -1.795 174.226 176.117 -0.160 0.000 1.129 97 I CA -0.500 60.782 61.300 -0.030 0.000 1.042 97 I CB 1.856 39.725 38.000 -0.218 0.000 1.242 97 I HN 0.397 nan 8.210 nan 0.000 0.421 98 D N 7.222 127.442 120.400 -0.299 0.000 2.408 98 D HA 0.376 5.016 4.640 0.000 0.000 0.243 98 D C -1.216 174.838 176.300 -0.410 0.000 1.075 98 D CA 0.228 54.053 54.000 -0.292 0.000 0.832 98 D CB 1.483 42.079 40.800 -0.340 0.000 1.162 98 D HN 0.165 nan 8.370 nan 0.000 0.515 99 F N 1.353 121.162 119.950 -0.236 0.000 2.404 99 F HA 0.217 4.744 4.527 0.000 0.000 0.354 99 F C 1.959 177.658 175.800 -0.169 0.000 1.122 99 F CA -0.488 57.353 58.000 -0.266 0.000 1.080 99 F CB 1.098 39.736 39.000 -0.602 0.000 1.131 99 F HN 0.484 nan 8.300 nan 0.000 0.471 100 H N 1.924 121.010 119.070 0.027 0.000 2.489 100 H HA -0.106 4.450 4.556 0.000 0.000 0.293 100 H C 1.901 177.185 175.328 -0.074 0.000 1.066 100 H CA 0.618 56.706 56.048 0.065 0.000 1.305 100 H CB 0.449 30.351 29.762 0.234 0.000 1.386 100 H HN 0.765 nan 8.280 nan 0.000 0.551 101 A N 1.030 123.695 122.820 -0.258 0.000 2.119 101 A HA 0.231 4.552 4.320 0.000 0.000 0.217 101 A C 1.409 178.599 177.584 -0.657 0.000 1.153 101 A CA 0.610 52.045 52.037 -1.004 0.000 0.692 101 A CB -0.066 18.368 19.000 -0.943 0.000 0.799 101 A HN 0.328 nan 8.150 nan 0.000 0.458 102 A N -0.976 121.447 122.820 -0.663 0.000 2.256 102 A HA 0.638 4.959 4.320 0.000 0.000 0.318 102 A C -0.061 177.350 177.584 -0.288 0.000 1.103 102 A CA -0.194 51.419 52.037 -0.708 0.000 0.860 102 A CB 0.534 18.832 19.000 -1.170 0.000 1.182 102 A HN 0.159 nan 8.150 nan 0.000 0.501 103 T N 0.391 114.846 114.554 -0.164 0.000 2.815 103 T HA 0.682 5.032 4.350 0.000 0.000 0.289 103 T C -0.026 174.651 174.700 -0.039 0.000 1.000 103 T CA 0.477 62.533 62.100 -0.074 0.000 0.958 103 T CB 0.965 69.812 68.868 -0.035 0.000 0.944 103 T HN 2.198 nan 8.240 nan 0.000 0.442 104 G N 1.794 110.576 108.800 -0.030 0.000 2.539 104 G HA2 0.427 4.387 3.960 0.000 0.000 0.686 104 G HA3 0.427 4.387 3.960 0.000 0.000 0.686 104 G C 0.151 175.048 174.900 -0.006 0.000 1.258 104 G CA -0.254 44.842 45.100 -0.008 0.000 0.846 104 G HN 1.780 nan 8.290 nan 0.000 0.647 105 A N -0.346 122.477 122.820 0.006 0.000 2.640 105 A HA 0.083 4.403 4.320 0.000 0.000 0.300 105 A C 1.563 179.151 177.584 0.007 0.000 1.499 105 A CA 1.650 53.694 52.037 0.012 0.000 0.759 105 A CB -1.869 17.144 19.000 0.022 0.000 1.048 105 A HN 2.578 nan 8.150 nan 0.000 0.450 106 L N -4.113 117.112 121.223 0.003 0.000 4.179 106 L HA -0.287 4.053 4.340 0.000 0.000 0.418 106 L C 1.614 178.479 176.870 -0.007 0.000 1.168 106 L CA 0.912 55.755 54.840 0.004 0.000 0.972 106 L CB -1.859 40.209 42.059 0.015 0.000 2.005 106 L HN 2.412 nan 8.230 nan 0.000 0.935 107 G N -2.095 106.689 108.800 -0.026 0.000 2.157 107 G HA2 0.126 4.086 3.960 0.000 0.000 0.239 107 G HA3 0.126 4.086 3.960 0.000 0.000 0.239 107 G C 1.015 175.897 174.900 -0.029 0.000 0.982 107 G CA 0.448 45.516 45.100 -0.052 0.000 0.650 107 G HN 1.692 nan 8.290 nan 0.000 0.527 108 G N -1.597 107.206 108.800 0.004 0.000 2.255 108 G HA2 0.168 4.129 3.960 0.000 0.000 0.196 108 G HA3 0.168 4.129 3.960 0.000 0.000 0.196 108 G C 1.818 176.746 174.900 0.048 0.000 0.998 108 G CA 1.111 46.246 45.100 0.059 0.000 0.656 108 G HN 1.786 nan 8.290 nan 0.000 0.490 109 G N 0.858 109.666 108.800 0.014 0.000 2.432 109 G HA2 0.243 4.203 3.960 0.000 0.000 0.219 109 G HA3 0.243 4.203 3.960 0.000 0.000 0.219 109 G C 1.687 176.602 174.900 0.026 0.000 1.135 109 G CA 1.757 46.866 45.100 0.015 0.000 0.767 109 G HN 1.403 nan 8.290 nan 0.000 0.550 110 G N 0.313 109.128 108.800 0.024 0.000 2.534 110 G HA2 0.041 4.001 3.960 0.000 0.000 0.217 110 G HA3 0.041 4.001 3.960 0.000 0.000 0.217 110 G C 1.449 176.367 174.900 0.030 0.000 1.128 110 G CA 0.265 45.380 45.100 0.024 0.000 0.784 110 G HN 0.442 nan 8.290 nan 0.000 0.542 111 L N 0.718 121.965 121.223 0.041 0.000 2.693 111 L HA 0.209 4.549 4.340 0.000 0.000 0.235 111 L C 1.635 178.539 176.870 0.057 0.000 1.127 111 L CA 0.776 55.645 54.840 0.048 0.000 0.914 111 L CB 0.601 42.693 42.059 0.056 0.000 1.193 111 L HN 0.251 nan 8.230 nan 0.000 0.502 112 T N -5.133 109.458 114.554 0.060 0.000 3.231 112 T HA 0.209 4.559 4.350 0.000 0.000 0.292 112 T C 0.299 175.041 174.700 0.070 0.000 1.001 112 T CA -0.435 61.709 62.100 0.075 0.000 0.920 112 T CB -0.036 68.891 68.868 0.097 0.000 1.140 112 T HN 0.070 nan 8.240 nan 0.000 0.525 113 E N 2.714 122.944 120.200 0.050 0.000 2.220 113 E HA 0.340 4.690 4.350 0.000 0.000 0.272 113 E C -0.021 176.605 176.600 0.044 0.000 1.099 113 E CA -0.204 56.219 56.400 0.039 0.000 0.907 113 E CB 0.401 30.111 29.700 0.018 0.000 1.022 113 E HN 0.698 nan 8.360 nan 0.000 0.428 114 I N 0.571 121.178 120.570 0.061 0.000 2.436 114 I HA 0.383 4.553 4.170 0.000 0.000 0.289 114 I C -0.294 175.858 176.117 0.060 0.000 1.010 114 I CA -0.999 60.339 61.300 0.064 0.000 1.098 114 I CB 1.419 39.469 38.000 0.083 0.000 1.266 114 I HN 0.190 nan 8.210 nan 0.000 0.434 115 N N 5.872 124.597 118.700 0.041 0.000 2.381 115 N HA 0.326 5.066 4.740 0.000 0.000 0.254 115 N C -2.565 172.978 175.510 0.055 0.000 1.264 115 N CA -1.147 51.923 53.050 0.034 0.000 0.942 115 N CB 0.343 38.842 38.487 0.021 0.000 1.190 115 N HN 0.447 nan 8.380 nan 0.000 0.495 116 P HA 0.023 nan 4.420 nan 0.000 0.264 116 P C 0.524 177.850 177.300 0.045 0.000 1.193 116 P CA 0.874 64.010 63.100 0.061 0.000 0.763 116 P CB 0.402 32.134 31.700 0.053 0.000 0.810 117 G N 1.519 110.346 108.800 0.045 0.000 2.176 117 G HA2 -0.188 3.772 3.960 0.000 0.000 0.232 117 G HA3 -0.188 3.772 3.960 0.000 0.000 0.232 117 G C -0.099 174.823 174.900 0.036 0.000 0.986 117 G CA -0.324 44.798 45.100 0.036 0.000 0.643 117 G HN 0.546 nan 8.290 nan 0.000 0.522 118 E N 0.010 120.237 120.200 0.044 0.000 2.263 118 E HA 0.648 4.998 4.350 0.000 0.000 0.264 118 E C 0.018 176.649 176.600 0.052 0.000 0.923 118 E CA -0.807 55.619 56.400 0.044 0.000 0.802 118 E CB 1.667 31.392 29.700 0.043 0.000 1.228 118 E HN 0.493 nan 8.360 nan 0.000 0.417 119 K N -0.392 120.038 120.400 0.049 0.000 2.466 119 K HA 0.729 5.049 4.320 0.000 0.000 0.260 119 K C -0.988 175.645 176.600 0.056 0.000 1.011 119 K CA -0.743 55.577 56.287 0.056 0.000 0.871 119 K CB 2.420 34.950 32.500 0.050 0.000 1.404 119 K HN 0.405 nan 8.250 nan 0.000 0.450 120 T N 0.239 114.832 114.554 0.064 0.000 2.853 120 T HA 0.549 4.899 4.350 0.000 0.000 0.311 120 T C -1.731 173.010 174.700 0.069 0.000 1.307 120 T CA -0.828 61.310 62.100 0.064 0.000 1.019 120 T CB 1.012 69.923 68.868 0.072 0.000 1.264 120 T HN 0.575 nan 8.240 nan 0.000 0.497 121 I N 3.485 124.092 120.570 0.061 0.000 2.447 121 I HA 0.551 4.721 4.170 0.000 0.000 0.287 121 I C -1.234 174.926 176.117 0.071 0.000 1.023 121 I CA -0.983 60.354 61.300 0.062 0.000 1.083 121 I CB 1.924 39.947 38.000 0.038 0.000 1.245 121 I HN 0.417 nan 8.210 nan 0.000 0.434 122 L N 7.195 128.476 121.223 0.097 0.000 2.341 122 L HA 0.602 4.943 4.340 0.000 0.000 0.278 122 L C -0.680 176.247 176.870 0.095 0.000 1.005 122 L CA -0.223 54.689 54.840 0.119 0.000 0.818 122 L CB 1.624 43.799 42.059 0.192 0.000 1.259 122 L HN 0.592 nan 8.230 nan 0.000 0.418 123 R N 4.718 125.267 120.500 0.082 0.000 2.480 123 R HA 0.626 4.966 4.340 0.000 0.000 0.306 123 R C -1.807 174.567 176.300 0.124 0.000 0.958 123 R CA -0.557 55.563 56.100 0.034 0.000 0.861 123 R CB 1.165 31.466 30.300 0.002 0.000 1.171 123 R HN 0.667 nan 8.270 nan 0.000 0.445 124 F N 0.930 120.855 119.950 -0.042 0.000 2.588 124 F HA 0.518 5.045 4.527 0.000 0.000 0.314 124 F C -1.051 174.711 175.800 -0.062 0.000 1.069 124 F CA -1.251 56.718 58.000 -0.052 0.000 0.931 124 F CB 1.281 40.186 39.000 -0.157 0.000 1.260 124 F HN 0.258 nan 8.300 nan 0.000 0.465 125 K N 2.298 122.726 120.400 0.047 0.000 2.312 125 K HA 0.628 4.948 4.320 0.000 0.000 0.287 125 K C -0.381 176.146 176.600 -0.122 0.000 1.062 125 K CA -0.482 55.624 56.287 -0.302 0.000 0.934 125 K CB 1.070 33.397 32.500 -0.288 0.000 1.027 125 K HN 0.931 nan 8.250 nan 0.000 0.478 126 A N 3.985 126.638 122.820 -0.278 0.000 2.915 126 A HA 0.067 4.388 4.320 0.000 0.000 0.292 126 A C 1.053 178.577 177.584 -0.099 0.000 1.632 126 A CA -0.318 51.651 52.037 -0.113 0.000 1.337 126 A CB -0.591 18.313 19.000 -0.160 0.000 1.111 126 A HN 0.917 nan 8.150 nan 0.000 0.569 127 T N -1.202 113.311 114.554 -0.069 0.000 3.055 127 T HA 0.098 4.448 4.350 0.000 0.000 0.265 127 T C 0.632 175.335 174.700 0.005 0.000 1.111 127 T CA 0.822 62.895 62.100 -0.046 0.000 1.118 127 T CB -0.162 68.687 68.868 -0.032 0.000 0.909 127 T HN 0.506 nan 8.240 nan 0.000 0.501 128 K N 2.613 123.027 120.400 0.022 0.000 2.376 128 K HA 0.453 4.773 4.320 0.000 0.000 0.257 128 K C -3.064 173.680 176.600 0.239 0.000 0.939 128 K CA -2.453 53.914 56.287 0.134 0.000 0.809 128 K CB 2.205 34.828 32.500 0.206 0.000 1.121 128 K HN 0.086 nan 8.250 nan 0.000 0.425 129 P HA 0.305 nan 4.420 nan 0.000 0.285 129 P C -0.250 177.104 177.300 0.091 0.000 1.259 129 P CA -0.030 63.229 63.100 0.264 0.000 0.794 129 P CB 1.571 33.441 31.700 0.284 0.000 0.940 130 G N 1.082 109.819 108.800 -0.106 0.000 2.341 130 G HA2 0.339 4.299 3.960 0.000 0.000 0.293 130 G HA3 0.339 4.299 3.960 0.000 0.000 0.293 130 G C -1.153 173.343 174.900 -0.672 0.000 1.298 130 G CA -0.371 44.041 45.100 -1.148 0.000 0.868 130 G HN 0.489 nan 8.290 nan 0.000 0.540 131 V N -2.003 117.411 119.914 -0.833 0.000 2.481 131 V HA 0.916 5.036 4.120 0.000 0.000 0.286 131 V C -0.598 175.217 176.094 -0.464 0.000 1.042 131 V CA -0.876 61.211 62.300 -0.356 0.000 0.928 131 V CB 0.834 32.532 31.823 -0.209 0.000 0.986 131 V HN 0.745 nan 8.190 nan 0.000 0.462 132 F N 1.713 121.626 119.950 -0.062 0.000 2.578 132 F HA 0.619 5.146 4.527 0.001 0.000 0.311 132 F C 0.070 175.861 175.800 -0.014 0.000 1.094 132 F CA -0.993 57.016 58.000 0.015 0.000 0.923 132 F CB 2.234 41.276 39.000 0.071 0.000 1.230 132 F HN 0.421 nan 8.300 nan 0.000 0.450 133 V N 2.962 122.948 119.914 0.120 0.000 2.811 133 V HA 0.083 4.203 4.120 0.000 0.000 0.302 133 V C -0.680 175.289 176.094 -0.208 0.000 1.063 133 V CA -0.088 62.131 62.300 -0.136 0.000 1.088 133 V CB 0.611 32.297 31.823 -0.228 0.000 0.982 133 V HN 0.639 nan 8.190 nan 0.000 0.485 134 Y N 2.853 122.996 120.300 -0.261 0.000 2.536 134 Y HA 0.878 5.428 4.550 0.001 0.000 0.347 134 Y C -0.526 175.204 175.900 -0.283 0.000 1.000 134 Y CA -1.448 56.377 58.100 -0.460 0.000 1.051 134 Y CB 1.483 39.486 38.460 -0.761 0.000 1.259 134 Y HN 0.855 nan 8.280 nan 0.000 0.468 135 H N -0.233 118.793 119.070 -0.074 0.000 3.037 135 H HA 0.476 5.032 4.556 0.000 0.000 0.336 135 H C -1.480 173.988 175.328 0.234 0.000 1.323 135 H CA -1.488 54.631 56.048 0.118 0.000 1.159 135 H CB 0.690 30.469 29.762 0.029 0.000 1.882 135 H HN 1.139 nan 8.280 nan 0.000 0.535 136 C N 1.905 121.531 119.300 0.543 0.000 2.676 136 C HA 0.734 5.194 4.460 0.000 0.000 0.416 136 C C 0.715 175.908 174.990 0.338 0.000 1.299 136 C CA 0.758 59.998 59.018 0.369 0.000 2.048 136 C CB -1.055 26.869 27.740 0.308 0.000 2.713 136 C HN 1.008 nan 8.230 nan 0.000 0.624 137 A N 6.306 129.222 122.820 0.159 0.000 3.277 137 A HA 0.517 4.837 4.320 0.000 0.000 0.281 137 A C -2.948 174.641 177.584 0.009 0.000 1.179 137 A CA -0.666 51.454 52.037 0.139 0.000 0.879 137 A CB 0.259 19.377 19.000 0.196 0.000 1.374 137 A HN 0.701 nan 8.150 nan 0.000 0.590 138 P HA 0.374 nan 4.420 nan 0.000 0.276 138 P C -2.687 174.579 177.300 -0.058 0.000 1.235 138 P CA -1.112 61.900 63.100 -0.148 0.000 0.772 138 P CB 0.241 31.725 31.700 -0.359 0.000 0.871 139 P HA -0.023 nan 4.420 nan 0.000 0.260 139 P C 1.145 178.450 177.300 0.009 0.000 1.172 139 P CA 1.555 64.658 63.100 0.005 0.000 0.760 139 P CB -0.041 31.660 31.700 0.002 0.000 0.773 140 G N 3.121 111.940 108.800 0.033 0.000 2.205 140 G HA2 -0.266 3.694 3.960 0.000 0.000 0.261 140 G HA3 -0.266 3.694 3.960 0.000 0.000 0.261 140 G C 0.515 175.467 174.900 0.086 0.000 0.980 140 G CA 0.074 45.201 45.100 0.045 0.000 0.632 140 G HN 0.499 nan 8.290 nan 0.000 0.533 141 M N 0.629 120.290 119.600 0.103 0.000 2.848 141 M HA 0.296 4.777 4.480 0.000 0.000 0.420 141 M C 1.821 178.278 176.300 0.262 0.000 1.304 141 M CA 0.010 55.450 55.300 0.233 0.000 0.844 141 M CB 0.543 33.293 32.600 0.249 0.000 1.451 141 M HN 0.048 nan 8.290 nan 0.000 0.511 142 V N 2.341 122.359 119.914 0.172 0.000 2.223 142 V HA -0.139 3.981 4.120 0.000 0.000 0.244 142 V C -0.317 175.897 176.094 0.201 0.000 1.045 142 V CA 2.174 64.572 62.300 0.164 0.000 1.000 142 V CB -1.765 30.140 31.823 0.136 0.000 0.635 142 V HN 0.260 nan 8.190 nan 0.000 0.445 143 P HA -0.192 nan 4.420 nan 0.000 0.218 143 P C 1.427 178.872 177.300 0.241 0.000 1.149 143 P CA 1.562 64.744 63.100 0.138 0.000 0.817 143 P CB -0.177 31.564 31.700 0.069 0.000 0.785 144 W N 1.345 122.731 121.300 0.144 0.000 2.335 144 W HA -0.184 4.476 4.660 0.000 0.000 0.311 144 W C 2.498 179.136 176.519 0.198 0.000 1.213 144 W CA 1.676 59.130 57.345 0.182 0.000 1.274 144 W CB -1.337 28.303 29.460 0.299 0.000 1.148 144 W HN 0.110 nan 8.180 nan 0.000 0.498 145 H N -1.437 117.652 119.070 0.033 0.000 2.357 145 H HA -0.135 4.421 4.556 0.000 0.000 0.301 145 H C 2.169 177.476 175.328 -0.036 0.000 1.082 145 H CA 1.966 57.951 56.048 -0.105 0.000 1.342 145 H CB -0.438 29.335 29.762 0.018 0.000 1.389 145 H HN 0.008 nan 8.280 nan 0.000 0.511 146 V N 1.272 121.276 119.914 0.149 0.000 2.343 146 V HA -0.186 3.934 4.120 0.000 0.000 0.247 146 V C 2.648 178.770 176.094 0.047 0.000 1.051 146 V CA 1.677 64.018 62.300 0.068 0.000 1.036 146 V CB -0.446 31.350 31.823 -0.044 0.000 0.654 146 V HN 0.384 nan 8.190 nan 0.000 0.451 147 V N -2.951 117.015 119.914 0.087 0.000 3.623 147 V HA 0.143 4.263 4.120 0.000 0.000 0.271 147 V C 1.582 177.821 176.094 0.242 0.000 1.248 147 V CA 1.208 63.606 62.300 0.163 0.000 1.156 147 V CB -0.080 31.913 31.823 0.282 0.000 0.870 147 V HN 0.406 nan 8.190 nan 0.000 0.453 148 S N 0.987 116.728 115.700 0.068 0.000 2.605 148 S HA 0.463 4.933 4.470 0.000 0.000 0.217 148 S C 1.593 176.254 174.600 0.102 0.000 0.958 148 S CA 0.673 58.883 58.200 0.016 0.000 0.919 148 S CB 0.200 63.176 63.200 -0.373 0.000 0.780 148 S HN 1.339 nan 8.310 nan 0.000 0.507 149 G N 1.598 110.472 108.800 0.124 0.000 2.141 149 G HA2 -0.259 3.702 3.960 0.000 0.000 0.231 149 G HA3 -0.259 3.702 3.960 0.000 0.000 0.231 149 G C 0.180 175.115 174.900 0.059 0.000 0.984 149 G CA 0.050 45.206 45.100 0.095 0.000 0.660 149 G HN 0.490 nan 8.290 nan 0.000 0.525 150 M N 1.608 121.234 119.600 0.043 0.000 3.586 150 M HA 0.415 4.895 4.480 0.000 0.000 0.225 150 M C 0.297 176.802 176.300 0.342 0.000 1.428 150 M CA 0.128 55.470 55.300 0.070 0.000 1.613 150 M CB -0.625 31.930 32.600 -0.074 0.000 1.063 150 M HN 0.576 nan 8.290 nan 0.000 0.593 151 N N -0.031 118.849 118.700 0.301 0.000 2.710 151 N HA 0.880 5.621 4.740 0.000 0.000 0.257 151 N C -0.803 174.597 175.510 -0.183 0.000 1.327 151 N CA -0.885 52.223 53.050 0.096 0.000 0.861 151 N CB 1.417 39.916 38.487 0.021 0.000 1.532 151 N HN 0.185 nan 8.380 nan 0.000 0.499 152 G N -0.841 107.476 108.800 -0.803 0.000 2.677 152 G HA2 0.886 4.846 3.960 0.000 0.000 0.283 152 G HA3 0.886 4.846 3.960 0.000 0.000 0.283 152 G C -1.802 172.554 174.900 -0.907 0.000 1.221 152 G CA -0.286 44.300 45.100 -0.857 0.000 0.851 152 G HN 1.064 nan 8.290 nan 0.000 0.504 153 A N -0.998 121.379 122.820 -0.739 0.000 2.609 153 A HA 0.832 5.152 4.320 0.000 0.000 0.291 153 A C -1.034 176.494 177.584 -0.093 0.000 1.096 153 A CA -0.142 51.672 52.037 -0.372 0.000 0.684 153 A CB 1.258 20.010 19.000 -0.413 0.000 1.282 153 A HN 1.942 nan 8.150 nan 0.000 0.412 154 I N -1.752 118.856 120.570 0.063 0.000 3.002 154 I HA 0.874 5.044 4.170 0.000 0.000 0.310 154 I C -0.746 175.394 176.117 0.038 0.000 1.087 154 I CA -1.165 60.169 61.300 0.056 0.000 1.017 154 I CB 2.254 40.349 38.000 0.159 0.000 1.226 154 I HN 0.799 nan 8.210 nan 0.000 0.443 155 M N 4.655 124.250 119.600 -0.009 0.000 2.253 155 M HA 0.570 5.050 4.480 0.000 0.000 0.314 155 M C -1.921 174.412 176.300 0.055 0.000 1.019 155 M CA -0.669 54.649 55.300 0.030 0.000 0.932 155 M CB 1.870 34.445 32.600 -0.043 0.000 1.606 155 M HN 0.529 nan 8.290 nan 0.000 0.430 156 V N 6.736 126.745 119.914 0.158 0.000 2.294 156 V HA 0.346 4.466 4.120 0.000 0.000 0.272 156 V C -0.085 176.118 176.094 0.182 0.000 1.027 156 V CA -0.572 61.801 62.300 0.121 0.000 0.823 156 V CB 0.735 32.655 31.823 0.161 0.000 1.030 156 V HN 0.829 nan 8.190 nan 0.000 0.457 157 L N 7.206 128.425 121.223 -0.007 0.000 2.417 157 L HA 0.374 4.714 4.340 0.000 0.000 0.268 157 L C -2.078 174.850 176.870 0.097 0.000 1.158 157 L CA -1.605 53.225 54.840 -0.017 0.000 0.819 157 L CB 1.115 43.019 42.059 -0.258 0.000 1.112 157 L HN 0.370 nan 8.230 nan 0.000 0.458 158 P HA 0.069 nan 4.420 nan 0.000 0.269 158 P C -0.008 177.414 177.300 0.203 0.000 1.209 158 P CA -0.131 63.048 63.100 0.131 0.000 0.776 158 P CB 0.478 32.225 31.700 0.079 0.000 0.876 159 R N 1.546 122.142 120.500 0.160 0.000 2.152 159 R HA -0.116 4.224 4.340 0.000 0.000 0.232 159 R C 0.807 177.142 176.300 0.058 0.000 1.117 159 R CA 1.107 57.269 56.100 0.104 0.000 0.981 159 R CB -0.176 30.142 30.300 0.029 0.000 0.870 159 R HN 0.521 nan 8.270 nan 0.000 0.451 160 E N 0.342 120.595 120.200 0.087 0.000 2.419 160 E HA 0.150 4.500 4.350 0.000 0.000 0.190 160 E C 0.715 177.375 176.600 0.100 0.000 1.040 160 E CA 0.227 56.688 56.400 0.102 0.000 0.900 160 E CB 0.315 30.102 29.700 0.146 0.000 1.054 160 E HN 0.423 nan 8.360 nan 0.000 0.462 161 G N 0.805 109.642 108.800 0.062 0.000 2.750 161 G HA2 -0.290 3.670 3.960 0.000 0.000 0.228 161 G HA3 -0.290 3.670 3.960 0.000 0.000 0.228 161 G C -0.258 174.550 174.900 -0.153 0.000 1.367 161 G CA -0.506 44.561 45.100 -0.055 0.000 0.871 161 G HN 0.205 nan 8.290 nan 0.000 0.560 162 L N 0.553 121.593 121.223 -0.305 0.000 2.417 162 L HA 0.623 4.963 4.340 0.000 0.000 0.268 162 L C 0.665 177.281 176.870 -0.422 0.000 1.158 162 L CA -0.398 54.209 54.840 -0.388 0.000 0.819 162 L CB 1.000 42.800 42.059 -0.433 0.000 1.112 162 L HN 0.692 nan 8.230 nan 0.000 0.458 163 H N -1.009 117.985 119.070 -0.126 0.000 2.946 163 H HA 0.278 4.834 4.556 -0.000 0.000 0.365 163 H C -0.786 174.516 175.328 -0.044 0.000 1.197 163 H CA -0.907 55.082 56.048 -0.098 0.000 1.131 163 H CB 1.375 31.103 29.762 -0.057 0.000 1.849 163 H HN 0.628 nan 8.280 nan 0.000 0.555 164 D N -0.123 120.237 120.400 -0.067 0.000 2.398 164 D HA 0.070 4.710 4.640 0.000 0.000 0.264 164 D C 1.548 177.874 176.300 0.042 0.000 1.263 164 D CA -0.151 53.764 54.000 -0.142 0.000 1.037 164 D CB 0.024 40.678 40.800 -0.242 0.000 1.101 164 D HN 0.674 nan 8.370 nan 0.000 0.551 165 G N -1.296 107.529 108.800 0.041 0.000 2.559 165 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 165 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 165 G C 0.619 175.544 174.900 0.040 0.000 1.126 165 G CA 0.386 45.519 45.100 0.055 0.000 0.778 165 G HN 0.452 nan 8.290 nan 0.000 0.543 166 K N -0.799 119.620 120.400 0.032 0.000 2.676 166 K HA 0.447 4.767 4.320 0.000 0.000 0.205 166 K C 1.043 177.651 176.600 0.013 0.000 1.084 166 K CA 0.229 56.527 56.287 0.019 0.000 1.057 166 K CB 0.948 33.459 32.500 0.019 0.000 0.791 166 K HN 0.139 nan 8.250 nan 0.000 0.484 167 G N 0.914 109.724 108.800 0.016 0.000 2.195 167 G HA2 -0.334 3.626 3.960 0.000 0.000 0.246 167 G HA3 -0.334 3.626 3.960 0.000 0.000 0.246 167 G C -0.049 174.929 174.900 0.129 0.000 0.984 167 G CA -0.035 45.067 45.100 0.004 0.000 0.633 167 G HN 0.263 nan 8.290 nan 0.000 0.525 168 K N 1.317 121.775 120.400 0.096 0.000 2.322 168 K HA 0.624 4.944 4.320 0.000 0.000 0.283 168 K C 0.949 177.552 176.600 0.005 0.000 1.042 168 K CA 0.150 56.468 56.287 0.052 0.000 0.958 168 K CB 0.554 33.040 32.500 -0.023 0.000 0.984 168 K HN 0.561 nan 8.250 nan 0.000 0.473 169 A N 4.967 127.729 122.820 -0.096 0.000 2.498 169 A HA 0.235 4.555 4.320 0.000 0.000 0.239 169 A C -0.381 176.974 177.584 -0.381 0.000 1.068 169 A CA -0.018 51.758 52.037 -0.434 0.000 0.766 169 A CB 0.074 18.882 19.000 -0.319 0.000 1.003 169 A HN 0.753 nan 8.150 nan 0.000 0.497 170 L N 2.716 123.654 121.223 -0.475 0.000 2.342 170 L HA 0.383 4.723 4.340 0.000 0.000 0.276 170 L C -0.456 176.276 176.870 -0.230 0.000 0.997 170 L CA -0.235 54.307 54.840 -0.496 0.000 0.838 170 L CB 2.024 43.577 42.059 -0.843 0.000 1.224 170 L HN 0.703 nan 8.230 nan 0.000 0.416 171 T N 1.816 116.359 114.554 -0.020 0.000 2.791 171 T HA 0.438 4.788 4.350 0.000 0.000 0.288 171 T C -0.541 174.296 174.700 0.229 0.000 0.999 171 T CA -0.444 61.651 62.100 -0.008 0.000 0.952 171 T CB 0.556 69.365 68.868 -0.098 0.000 0.938 171 T HN 0.294 nan 8.240 nan 0.000 0.444 172 Y N 0.773 121.232 120.300 0.265 0.000 2.307 172 Y HA 0.537 5.087 4.550 0.000 0.000 0.324 172 Y C 0.649 176.560 175.900 0.018 0.000 1.238 172 Y CA -1.115 57.048 58.100 0.105 0.000 1.280 172 Y CB 0.590 39.070 38.460 0.034 0.000 1.248 172 Y HN 0.405 nan 8.280 nan 0.000 0.508 173 D N 0.899 121.380 120.400 0.136 0.000 2.277 173 D HA 0.074 4.715 4.640 0.000 0.000 0.209 173 D C -0.166 176.201 176.300 0.111 0.000 0.970 173 D CA 0.908 54.951 54.000 0.072 0.000 0.874 173 D CB 0.379 41.205 40.800 0.044 0.000 0.982 173 D HN 0.567 nan 8.370 nan 0.000 0.504 174 K N 0.191 120.681 120.400 0.148 0.000 2.477 174 K HA 0.603 4.924 4.320 0.000 0.000 0.255 174 K C -1.005 175.578 176.600 -0.029 0.000 0.952 174 K CA -0.680 55.627 56.287 0.034 0.000 0.826 174 K CB 3.312 35.777 32.500 -0.060 0.000 1.331 174 K HN -0.128 nan 8.250 nan 0.000 0.437 175 I N 1.573 122.022 120.570 -0.202 0.000 2.619 175 I HA 0.449 4.619 4.170 0.000 0.000 0.292 175 I C -1.836 174.056 176.117 -0.374 0.000 1.100 175 I CA -0.765 60.365 61.300 -0.284 0.000 1.043 175 I CB 1.313 39.136 38.000 -0.296 0.000 1.239 175 I HN 0.572 nan 8.210 nan 0.000 0.420 176 Y N 6.079 126.356 120.300 -0.038 0.000 2.512 176 Y HA 0.412 4.962 4.550 0.000 0.000 0.348 176 Y C -1.164 174.725 175.900 -0.019 0.000 0.990 176 Y CA -0.596 57.458 58.100 -0.077 0.000 1.033 176 Y CB 1.839 40.205 38.460 -0.156 0.000 1.259 176 Y HN 0.418 nan 8.280 nan 0.000 0.461 177 Y N 2.712 123.012 120.300 0.002 0.000 2.345 177 Y HA 0.672 5.222 4.550 0.000 0.000 0.331 177 Y C -1.466 174.344 175.900 -0.150 0.000 0.959 177 Y CA -1.803 56.258 58.100 -0.066 0.000 1.204 177 Y CB 0.809 39.240 38.460 -0.048 0.000 1.135 177 Y HN 0.353 nan 8.280 nan 0.000 0.477 178 V N 6.444 126.046 119.914 -0.520 0.000 2.328 178 V HA 0.546 4.666 4.120 0.000 0.000 0.278 178 V C 0.502 176.025 176.094 -0.953 0.000 1.021 178 V CA -0.445 61.383 62.300 -0.786 0.000 0.838 178 V CB 1.094 32.419 31.823 -0.830 0.000 0.999 178 V HN 0.990 nan 8.190 nan 0.000 0.447 179 G N 3.549 111.797 108.800 -0.920 0.000 2.319 179 G HA2 0.525 4.485 3.960 0.000 0.000 0.308 179 G HA3 0.525 4.485 3.960 0.000 0.000 0.308 179 G C -0.502 174.247 174.900 -0.252 0.000 1.117 179 G CA -0.319 44.438 45.100 -0.571 0.000 0.903 179 G HN 0.708 nan 8.290 nan 0.000 0.436 180 E N 1.465 121.604 120.200 -0.102 0.000 2.197 180 E HA 0.423 4.774 4.350 0.000 0.000 0.281 180 E C -0.723 175.838 176.600 -0.065 0.000 0.995 180 E CA -0.659 55.798 56.400 0.096 0.000 0.808 180 E CB 1.215 31.119 29.700 0.341 0.000 1.093 180 E HN 0.351 nan 8.360 nan 0.000 0.394 181 Q N 3.525 123.207 119.800 -0.196 0.000 2.321 181 Q HA 0.201 4.541 4.340 0.000 0.000 0.270 181 Q C -1.799 173.888 176.000 -0.522 0.000 1.032 181 Q CA -0.833 54.716 55.803 -0.423 0.000 0.784 181 Q CB 1.340 29.655 28.738 -0.705 0.000 1.264 181 Q HN 0.549 nan 8.270 nan 0.000 0.448 182 D N 3.285 123.446 120.400 -0.398 0.000 2.249 182 D HA 0.317 4.957 4.640 0.000 0.000 0.246 182 D C -0.783 175.265 176.300 -0.420 0.000 1.114 182 D CA -0.127 53.661 54.000 -0.353 0.000 0.854 182 D CB 0.473 41.194 40.800 -0.131 0.000 1.132 182 D HN 0.206 nan 8.370 nan 0.000 0.461 183 F N 0.878 120.653 119.950 -0.292 0.000 2.556 183 F HA 0.397 4.925 4.527 0.001 0.000 0.327 183 F C -0.409 175.116 175.800 -0.459 0.000 1.059 183 F CA -1.174 56.710 58.000 -0.193 0.000 0.953 183 F CB 1.531 40.447 39.000 -0.140 0.000 1.227 183 F HN 0.203 nan 8.300 nan 0.000 0.478 184 Y N 1.146 121.633 120.300 0.310 0.000 2.662 184 Y HA 0.463 5.013 4.550 0.000 0.000 0.358 184 Y C -0.716 175.305 175.900 0.202 0.000 1.041 184 Y CA -0.883 57.348 58.100 0.218 0.000 1.184 184 Y CB 1.018 39.577 38.460 0.166 0.000 1.114 184 Y HN 0.134 nan 8.280 nan 0.000 0.650 185 V N 3.857 123.941 119.914 0.283 0.000 2.406 185 V HA 0.318 4.438 4.120 0.000 0.000 0.272 185 V C -2.137 174.193 176.094 0.394 0.000 1.043 185 V CA -2.343 60.115 62.300 0.262 0.000 0.915 185 V CB 1.036 32.886 31.823 0.046 0.000 0.988 185 V HN 0.355 nan 8.190 nan 0.000 0.466 186 P HA 0.210 nan 4.420 nan 0.000 0.267 186 P C -0.412 177.062 177.300 0.290 0.000 1.200 186 P CA 0.107 63.386 63.100 0.298 0.000 0.772 186 P CB 0.538 32.436 31.700 0.330 0.000 0.855 187 R N 1.333 121.919 120.500 0.143 0.000 2.803 187 R HA 0.378 4.718 4.340 0.000 0.000 0.276 187 R C 0.070 176.370 176.300 -0.001 0.000 0.978 187 R CA -0.801 55.299 56.100 0.001 0.000 0.939 187 R CB 1.097 31.320 30.300 -0.128 0.000 1.179 187 R HN 0.487 nan 8.270 nan 0.000 0.472 188 D N 0.283 120.661 120.400 -0.037 0.000 2.440 188 D HA 0.002 4.642 4.640 0.000 0.000 0.269 188 D C 0.523 176.800 176.300 -0.038 0.000 1.249 188 D CA -0.339 53.643 54.000 -0.029 0.000 1.055 188 D CB 0.483 41.261 40.800 -0.037 0.000 1.104 188 D HN 0.314 nan 8.370 nan 0.000 0.561 189 E N -0.666 119.516 120.200 -0.030 0.000 2.204 189 E HA -0.140 4.211 4.350 0.000 0.000 0.195 189 E C 0.877 177.454 176.600 -0.039 0.000 0.990 189 E CA 0.874 57.257 56.400 -0.028 0.000 0.821 189 E CB -0.591 29.097 29.700 -0.021 0.000 0.750 189 E HN 0.541 nan 8.360 nan 0.000 0.477 190 N N -0.468 118.203 118.700 -0.048 0.000 2.322 190 N HA 0.126 4.866 4.740 0.000 0.000 0.194 190 N C 0.824 176.286 175.510 -0.080 0.000 1.126 190 N CA 0.399 53.417 53.050 -0.054 0.000 0.845 190 N CB 0.913 39.373 38.487 -0.046 0.000 0.976 190 N HN 0.180 nan 8.380 nan 0.000 0.475 191 G N 1.483 110.220 108.800 -0.104 0.000 2.148 191 G HA2 -0.340 3.620 3.960 0.000 0.000 0.254 191 G HA3 -0.340 3.620 3.960 0.000 0.000 0.254 191 G C 0.064 174.803 174.900 -0.268 0.000 0.981 191 G CA -0.017 44.980 45.100 -0.172 0.000 0.670 191 G HN 0.376 nan 8.290 nan 0.000 0.528 192 K N 0.308 120.595 120.400 -0.189 0.000 2.249 192 K HA 0.449 4.769 4.320 0.000 0.000 0.280 192 K C 0.102 176.595 176.600 -0.178 0.000 1.033 192 K CA -0.753 55.430 56.287 -0.173 0.000 0.946 192 K CB 0.320 32.778 32.500 -0.070 0.000 1.005 192 K HN 0.173 nan 8.250 nan 0.000 0.469 193 Y N 2.996 123.312 120.300 0.026 0.000 2.610 193 Y HA -0.022 4.528 4.550 0.000 0.000 0.332 193 Y C 0.650 176.553 175.900 0.004 0.000 1.201 193 Y CA 0.252 58.377 58.100 0.042 0.000 1.465 193 Y CB 0.589 39.090 38.460 0.068 0.000 1.283 193 Y HN 0.355 nan 8.280 nan 0.000 0.563 194 K N 3.908 124.410 120.400 0.171 0.000 2.144 194 K HA 0.328 4.648 4.320 0.000 0.000 0.270 194 K C -0.577 175.965 176.600 -0.096 0.000 1.005 194 K CA -0.769 55.490 56.287 -0.047 0.000 0.932 194 K CB 0.906 33.318 32.500 -0.148 0.000 1.021 194 K HN 0.505 nan 8.250 nan 0.000 0.462 195 K N 1.953 122.197 120.400 -0.261 0.000 2.208 195 K HA 0.403 4.724 4.320 0.000 0.000 0.247 195 K C -1.085 175.278 176.600 -0.395 0.000 0.953 195 K CA -0.739 55.456 56.287 -0.154 0.000 0.837 195 K CB 1.218 33.687 32.500 -0.051 0.000 1.131 195 K HN 0.401 nan 8.250 nan 0.000 0.431 196 Y N -0.135 120.262 120.300 0.161 0.000 2.581 196 Y HA 0.194 4.744 4.550 0.000 0.000 0.345 196 Y C 0.651 176.681 175.900 0.217 0.000 1.036 196 Y CA -0.887 57.301 58.100 0.147 0.000 1.042 196 Y CB 1.775 40.283 38.460 0.080 0.000 1.289 196 Y HN 0.508 nan 8.280 nan 0.000 0.471 197 E N 0.816 121.176 120.200 0.268 0.000 2.501 197 E HA 0.458 4.808 4.350 0.000 0.000 0.201 197 E C -0.580 176.124 176.600 0.172 0.000 1.016 197 E CA -0.038 56.486 56.400 0.208 0.000 0.920 197 E CB 0.855 30.626 29.700 0.119 0.000 1.023 197 E HN 0.565 nan 8.360 nan 0.000 0.474 198 A N 0.655 123.505 122.820 0.051 0.000 2.589 198 A HA 0.522 4.842 4.320 0.000 0.000 0.296 198 A C -2.407 174.909 177.584 -0.445 0.000 1.062 198 A CA -1.145 50.846 52.037 -0.077 0.000 0.686 198 A CB 1.382 20.380 19.000 -0.003 0.000 1.282 198 A HN -0.224 nan 8.150 nan 0.000 0.404 199 P HA -0.048 nan 4.420 nan 0.000 0.216 199 P C 1.712 179.034 177.300 0.035 0.000 1.153 199 P CA 2.104 65.034 63.100 -0.283 0.000 0.848 199 P CB 0.187 31.886 31.700 -0.002 0.000 0.787 200 G N -0.053 108.789 108.800 0.071 0.000 2.450 200 G HA2 -0.261 3.700 3.960 0.000 0.000 0.220 200 G HA3 -0.261 3.700 3.960 0.000 0.000 0.220 200 G C 1.130 176.002 174.900 -0.046 0.000 1.130 200 G CA 0.905 46.028 45.100 0.039 0.000 0.760 200 G HN 0.178 nan 8.290 nan 0.000 0.557 201 D N 0.756 121.109 120.400 -0.078 0.000 2.178 201 D HA 0.012 4.652 4.640 0.000 0.000 0.201 201 D C 2.621 178.769 176.300 -0.254 0.000 0.980 201 D CA 1.141 55.108 54.000 -0.054 0.000 0.842 201 D CB -0.209 40.637 40.800 0.076 0.000 0.948 201 D HN 0.357 nan 8.370 nan 0.000 0.472 202 A N -0.697 121.819 122.820 -0.507 0.000 2.178 202 A HA -0.027 4.294 4.320 0.000 0.000 0.211 202 A C 1.865 179.214 177.584 -0.392 0.000 1.157 202 A CA 0.074 51.544 52.037 -0.945 0.000 0.780 202 A CB -0.612 17.891 19.000 -0.828 0.000 0.828 202 A HN 0.288 nan 8.150 nan 0.000 0.476 203 Y N 0.882 120.944 120.300 -0.397 0.000 2.030 203 Y HA -0.324 4.226 4.550 0.000 0.000 0.274 203 Y C 2.333 177.957 175.900 -0.459 0.000 1.153 203 Y CA 2.579 60.286 58.100 -0.654 0.000 1.115 203 Y CB -0.238 37.659 38.460 -0.938 0.000 0.969 203 Y HN 0.457 nan 8.280 nan 0.000 0.488 204 E N -0.237 119.742 120.200 -0.367 0.000 2.058 204 E HA -0.265 4.085 4.350 0.000 0.000 0.194 204 E C 1.752 178.184 176.600 -0.280 0.000 0.997 204 E CA 1.752 57.939 56.400 -0.354 0.000 0.801 204 E CB -0.184 29.445 29.700 -0.120 0.000 0.746 204 E HN 0.560 nan 8.360 nan 0.000 0.450 205 D N -0.520 119.779 120.400 -0.168 0.000 2.144 205 D HA -0.111 4.529 4.640 0.000 0.000 0.199 205 D C 1.923 178.186 176.300 -0.063 0.000 0.984 205 D CA 1.463 55.431 54.000 -0.054 0.000 0.834 205 D CB -0.459 40.392 40.800 0.087 0.000 0.955 205 D HN 0.182 nan 8.370 nan 0.000 0.465 206 T N 0.373 114.850 114.554 -0.128 0.000 2.777 206 T HA -0.075 4.275 4.350 0.000 0.000 0.266 206 T C 2.248 176.881 174.700 -0.112 0.000 1.040 206 T CA 0.560 62.640 62.100 -0.033 0.000 1.141 206 T CB -0.284 68.620 68.868 0.061 0.000 0.868 206 T HN -0.033 nan 8.240 nan 0.000 0.444 207 V N 1.633 121.340 119.914 -0.344 0.000 2.332 207 V HA -0.204 3.916 4.120 0.000 0.000 0.248 207 V C 2.523 178.499 176.094 -0.198 0.000 1.055 207 V CA 1.725 63.810 62.300 -0.358 0.000 1.038 207 V CB -0.533 30.917 31.823 -0.621 0.000 0.651 207 V HN 0.453 nan 8.190 nan 0.000 0.450 208 K N -0.138 120.170 120.400 -0.153 0.000 2.063 208 K HA -0.189 4.132 4.320 0.000 0.000 0.208 208 K C 1.983 178.573 176.600 -0.017 0.000 1.048 208 K CA 1.890 58.133 56.287 -0.073 0.000 0.928 208 K CB -0.180 32.292 32.500 -0.045 0.000 0.713 208 K HN 0.368 nan 8.250 nan 0.000 0.442 209 V N 1.220 121.152 119.914 0.029 0.000 2.358 209 V HA -0.244 3.877 4.120 0.000 0.000 0.246 209 V C 2.317 178.478 176.094 0.113 0.000 1.047 209 V CA 1.794 64.170 62.300 0.127 0.000 1.035 209 V CB -0.393 31.571 31.823 0.236 0.000 0.658 209 V HN 0.373 nan 8.190 nan 0.000 0.452 210 M N -0.466 119.094 119.600 -0.066 0.000 2.149 210 M HA -0.185 4.295 4.480 0.000 0.000 0.261 210 M C 2.343 178.511 176.300 -0.221 0.000 1.064 210 M CA 1.835 56.886 55.300 -0.415 0.000 1.102 210 M CB -0.477 31.868 32.600 -0.425 0.000 1.369 210 M HN 0.176 nan 8.290 nan 0.000 0.408 211 R N -0.253 120.180 120.500 -0.111 0.000 2.237 211 R HA -0.080 4.260 4.340 0.000 0.000 0.219 211 R C 2.148 178.440 176.300 -0.014 0.000 1.080 211 R CA 1.641 57.702 56.100 -0.064 0.000 0.995 211 R CB -0.647 29.619 30.300 -0.058 0.000 0.875 211 R HN 0.526 nan 8.270 nan 0.000 0.462 212 T N -1.532 113.037 114.554 0.025 0.000 3.118 212 T HA 0.053 4.403 4.350 0.000 0.000 0.260 212 T C 1.119 175.870 174.700 0.086 0.000 1.139 212 T CA 0.203 62.339 62.100 0.059 0.000 1.085 212 T CB -0.191 68.729 68.868 0.087 0.000 0.934 212 T HN 0.290 nan 8.240 nan 0.000 0.518 213 L N 0.209 121.489 121.223 0.095 0.000 4.179 213 L HA -0.146 4.194 4.340 0.000 0.000 0.418 213 L C -0.457 176.545 176.870 0.221 0.000 1.168 213 L CA 0.686 55.609 54.840 0.139 0.000 0.972 213 L CB -2.880 39.225 42.059 0.077 0.000 2.005 213 L HN 0.394 nan 8.230 nan 0.000 0.935 214 T N 0.535 115.252 114.554 0.272 0.000 2.912 214 T HA 0.436 4.786 4.350 0.000 0.000 0.326 214 T C -2.185 172.595 174.700 0.133 0.000 1.080 214 T CA -1.081 61.120 62.100 0.169 0.000 1.000 214 T CB 1.785 70.714 68.868 0.102 0.000 1.008 214 T HN -0.046 nan 8.240 nan 0.000 0.473 215 P HA 0.120 nan 4.420 nan 0.000 0.269 215 P C 1.138 178.309 177.300 -0.214 0.000 1.209 215 P CA -0.210 62.578 63.100 -0.520 0.000 0.776 215 P CB 0.735 32.111 31.700 -0.539 0.000 0.876 216 T N -1.043 113.426 114.554 -0.142 0.000 3.014 216 T HA -0.006 4.345 4.350 0.000 0.000 0.263 216 T C 0.260 174.781 174.700 -0.298 0.000 1.078 216 T CA 0.909 62.977 62.100 -0.053 0.000 1.135 216 T CB -0.534 68.456 68.868 0.203 0.000 0.895 216 T HN 0.509 nan 8.240 nan 0.000 0.480 217 H N -0.865 118.125 119.070 -0.133 0.000 2.930 217 H HA 0.716 5.273 4.556 0.000 0.000 0.371 217 H C -1.496 173.723 175.328 -0.181 0.000 1.169 217 H CA -0.867 55.114 56.048 -0.112 0.000 1.157 217 H CB 2.317 32.063 29.762 -0.028 0.000 1.789 217 H HN 0.022 nan 8.280 nan 0.000 0.547 218 V N 3.069 122.925 119.914 -0.097 0.000 2.488 218 V HA 0.508 4.628 4.120 0.000 0.000 0.293 218 V C -0.693 175.223 176.094 -0.297 0.000 1.027 218 V CA -0.758 61.413 62.300 -0.215 0.000 0.862 218 V CB 1.415 33.106 31.823 -0.221 0.000 1.008 218 V HN 0.688 nan 8.190 nan 0.000 0.428 219 V N 1.231 120.959 119.914 -0.310 0.000 3.078 219 V HA 0.784 4.904 4.120 0.000 0.000 0.311 219 V C -1.214 174.718 176.094 -0.270 0.000 1.138 219 V CA -0.848 61.256 62.300 -0.326 0.000 1.007 219 V CB 2.422 34.181 31.823 -0.106 0.000 1.045 219 V HN 0.420 nan 8.190 nan 0.000 0.432 220 F N 1.536 121.399 119.950 -0.145 0.000 2.422 220 F HA 0.573 5.099 4.527 -0.000 0.000 0.333 220 F C 1.289 176.985 175.800 -0.174 0.000 1.095 220 F CA -0.738 57.149 58.000 -0.189 0.000 1.038 220 F CB 0.626 39.516 39.000 -0.183 0.000 1.156 220 F HN 0.925 nan 8.300 nan 0.000 0.483 221 N N 1.507 120.203 118.700 -0.006 0.000 2.721 221 N HA -0.241 4.500 4.740 0.000 0.000 0.249 221 N C 1.040 176.545 175.510 -0.008 0.000 1.072 221 N CA 0.738 53.753 53.050 -0.058 0.000 0.710 221 N CB -0.694 37.744 38.487 -0.082 0.000 0.993 221 N HN 1.173 nan 8.380 nan 0.000 0.547 222 G N -2.066 106.747 108.800 0.021 0.000 2.199 222 G HA2 -0.077 3.884 3.960 0.000 0.000 0.254 222 G HA3 -0.077 3.884 3.960 0.000 0.000 0.254 222 G C -0.002 174.975 174.900 0.128 0.000 0.982 222 G CA 0.791 45.961 45.100 0.116 0.000 0.632 222 G HN 1.356 nan 8.290 nan 0.000 0.529 223 A N -1.172 121.673 122.820 0.041 0.000 2.604 223 A HA 0.768 5.089 4.320 0.000 0.000 0.295 223 A C -0.148 177.415 177.584 -0.035 0.000 1.067 223 A CA 0.101 52.139 52.037 0.001 0.000 0.683 223 A CB 1.245 20.227 19.000 -0.030 0.000 1.281 223 A HN 1.422 nan 8.150 nan 0.000 0.407 224 V N 1.573 121.466 119.914 -0.035 0.000 2.557 224 V HA 0.366 4.486 4.120 0.000 0.000 0.301 224 V C 1.678 177.736 176.094 -0.060 0.000 1.026 224 V CA 2.108 64.376 62.300 -0.054 0.000 1.137 224 V CB 0.288 32.104 31.823 -0.012 0.000 0.917 224 V HN 2.422 nan 8.190 nan 0.000 0.484 225 G N 3.881 112.627 108.800 -0.089 0.000 2.155 225 G HA2 -0.257 3.704 3.960 0.000 0.000 0.257 225 G HA3 -0.257 3.704 3.960 0.000 0.000 0.257 225 G C 0.985 175.831 174.900 -0.090 0.000 0.983 225 G CA 0.584 45.628 45.100 -0.094 0.000 0.676 225 G HN 1.357 nan 8.290 nan 0.000 0.528 226 A N -0.262 122.516 122.820 -0.070 0.000 1.883 226 A HA 0.251 4.571 4.320 0.000 0.000 0.217 226 A C 1.881 179.415 177.584 -0.083 0.000 1.186 226 A CA 1.584 53.587 52.037 -0.057 0.000 0.624 226 A CB -0.205 18.773 19.000 -0.037 0.000 0.822 226 A HN 0.931 nan 8.150 nan 0.000 0.444 227 L N 1.376 122.537 121.223 -0.102 0.000 3.001 227 L HA 0.183 4.523 4.340 0.000 0.000 0.234 227 L C 0.443 177.180 176.870 -0.222 0.000 1.321 227 L CA -0.056 54.681 54.840 -0.172 0.000 1.138 227 L CB -0.836 41.104 42.059 -0.198 0.000 1.503 227 L HN 0.517 nan 8.230 nan 0.000 0.487 228 T N -4.657 109.777 114.554 -0.200 0.000 2.907 228 T HA 0.754 5.104 4.350 0.000 0.000 0.290 228 T C 0.865 175.531 174.700 -0.057 0.000 1.066 228 T CA 0.057 62.028 62.100 -0.216 0.000 1.012 228 T CB 2.507 71.176 68.868 -0.332 0.000 1.184 228 T HN 0.298 nan 8.240 nan 0.000 0.522 229 G N 2.357 111.179 108.800 0.038 0.000 2.672 229 G HA2 -0.435 3.525 3.960 0.000 0.000 0.332 229 G HA3 -0.435 3.525 3.960 0.000 0.000 0.332 229 G C 0.836 175.752 174.900 0.027 0.000 1.213 229 G CA 1.165 46.293 45.100 0.047 0.000 0.980 229 G HN 1.255 nan 8.290 nan 0.000 0.548 230 D N 0.897 121.310 120.400 0.021 0.000 2.309 230 D HA -0.046 4.594 4.640 0.000 0.000 0.212 230 D C 1.680 177.995 176.300 0.026 0.000 0.968 230 D CA 1.665 55.682 54.000 0.028 0.000 0.882 230 D CB -0.153 40.664 40.800 0.028 0.000 0.918 230 D HN 0.616 nan 8.370 nan 0.000 0.503 231 K N -0.132 120.261 120.400 -0.012 0.000 2.469 231 K HA 0.376 4.697 4.320 0.000 0.000 0.204 231 K C 0.194 176.704 176.600 -0.150 0.000 1.047 231 K CA -0.294 55.963 56.287 -0.050 0.000 1.072 231 K CB 1.508 33.976 32.500 -0.054 0.000 0.863 231 K HN 0.076 nan 8.250 nan 0.000 0.530 232 A N 1.548 124.298 122.820 -0.117 0.000 2.531 232 A HA 0.128 4.448 4.320 0.000 0.000 0.236 232 A C 0.309 177.693 177.584 -0.333 0.000 1.062 232 A CA 0.198 52.126 52.037 -0.182 0.000 0.760 232 A CB -0.025 18.961 19.000 -0.024 0.000 0.995 232 A HN 0.245 nan 8.150 nan 0.000 0.501 233 M N 1.721 120.901 119.600 -0.700 0.000 2.241 233 M HA 0.358 4.838 4.480 0.000 0.000 0.335 233 M C 0.775 176.764 176.300 -0.518 0.000 1.122 233 M CA 0.331 54.993 55.300 -1.063 0.000 1.164 233 M CB 1.063 32.279 32.600 -2.307 0.000 1.459 233 M HN 0.871 nan 8.290 nan 0.000 0.461 234 T N -0.470 114.026 114.554 -0.098 0.000 2.907 234 T HA 0.950 5.300 4.350 0.000 0.000 0.292 234 T C -0.833 173.979 174.700 0.187 0.000 1.043 234 T CA -0.819 61.335 62.100 0.091 0.000 1.003 234 T CB 2.063 70.995 68.868 0.106 0.000 1.084 234 T HN 0.889 nan 8.240 nan 0.000 0.483 235 A N 0.614 123.436 122.820 0.003 0.000 2.536 235 A HA 0.990 5.310 4.320 0.000 0.000 0.293 235 A C -1.265 176.235 177.584 -0.141 0.000 1.119 235 A CA -0.693 51.281 52.037 -0.106 0.000 0.654 235 A CB 0.809 19.557 19.000 -0.419 0.000 1.291 235 A HN 1.850 nan 8.150 nan 0.000 0.439 236 A N -0.511 122.250 122.820 -0.098 0.000 2.454 236 A HA 0.695 5.015 4.320 0.000 0.000 0.302 236 A C -0.459 177.129 177.584 0.006 0.000 1.079 236 A CA -0.489 51.529 52.037 -0.031 0.000 0.731 236 A CB 1.000 20.009 19.000 0.015 0.000 1.299 236 A HN 1.693 nan 8.150 nan 0.000 0.413 237 V N 1.492 121.436 119.914 0.051 0.000 2.644 237 V HA 0.340 4.460 4.120 0.000 0.000 0.305 237 V C 1.636 177.766 176.094 0.060 0.000 1.053 237 V CA 2.322 64.675 62.300 0.088 0.000 1.186 237 V CB 0.219 32.089 31.823 0.078 0.000 0.895 237 V HN 2.190 nan 8.190 nan 0.000 0.490 238 G N 3.561 112.392 108.800 0.052 0.000 2.234 238 G HA2 -0.230 3.730 3.960 0.000 0.000 0.235 238 G HA3 -0.230 3.730 3.960 0.000 0.000 0.235 238 G C 0.177 175.094 174.900 0.028 0.000 0.997 238 G CA 0.252 45.367 45.100 0.024 0.000 0.623 238 G HN 0.738 nan 8.290 nan 0.000 0.514 239 E N 1.069 121.304 120.200 0.058 0.000 2.331 239 E HA 0.536 4.887 4.350 0.000 0.000 0.272 239 E C 0.077 176.701 176.600 0.040 0.000 1.036 239 E CA -0.469 55.967 56.400 0.060 0.000 0.864 239 E CB 0.389 30.136 29.700 0.077 0.000 1.035 239 E HN 0.318 nan 8.360 nan 0.000 0.408 240 K N 2.554 122.943 120.400 -0.018 0.000 2.211 240 K HA 0.375 4.695 4.320 0.000 0.000 0.275 240 K C -1.200 175.276 176.600 -0.206 0.000 1.024 240 K CA -0.657 55.510 56.287 -0.200 0.000 0.887 240 K CB 1.753 34.176 32.500 -0.129 0.000 1.084 240 K HN 0.185 nan 8.250 nan 0.000 0.463 241 V N 4.218 123.948 119.914 -0.305 0.000 2.540 241 V HA 0.318 4.438 4.120 0.000 0.000 0.302 241 V C -0.882 175.062 176.094 -0.251 0.000 1.035 241 V CA -1.040 61.198 62.300 -0.103 0.000 0.873 241 V CB 1.671 33.616 31.823 0.205 0.000 0.992 241 V HN 0.568 nan 8.190 nan 0.000 0.428 242 L N 6.133 127.232 121.223 -0.206 0.000 2.282 242 L HA 0.637 4.977 4.340 0.000 0.000 0.288 242 L C -0.568 176.290 176.870 -0.021 0.000 1.033 242 L CA 0.225 54.973 54.840 -0.153 0.000 0.807 242 L CB 1.049 42.846 42.059 -0.437 0.000 1.209 242 L HN 0.554 nan 8.230 nan 0.000 0.423 243 I N 6.017 126.647 120.570 0.100 0.000 2.354 243 I HA 0.326 4.496 4.170 0.000 0.000 0.286 243 I C -0.603 175.641 176.117 0.211 0.000 1.007 243 I CA -0.745 60.644 61.300 0.148 0.000 1.167 243 I CB 1.529 39.597 38.000 0.114 0.000 1.320 243 I HN 0.225 nan 8.210 nan 0.000 0.458 244 V N 5.714 125.742 119.914 0.190 0.000 2.509 244 V HA 0.286 4.406 4.120 0.000 0.000 0.284 244 V C -0.459 175.840 176.094 0.341 0.000 1.047 244 V CA -0.382 62.067 62.300 0.249 0.000 0.952 244 V CB 1.271 33.192 31.823 0.164 0.000 0.988 244 V HN 0.657 nan 8.190 nan 0.000 0.469 245 H N 2.473 121.697 119.070 0.257 0.000 2.759 245 H HA 0.658 5.214 4.556 0.001 0.000 0.354 245 H C -0.358 175.082 175.328 0.187 0.000 1.074 245 H CA -0.201 55.968 56.048 0.201 0.000 1.226 245 H CB 1.652 31.561 29.762 0.245 0.000 1.648 245 H HN 0.802 nan 8.280 nan 0.000 0.529 246 S N 4.455 120.353 115.700 0.330 0.000 2.599 246 S HA 0.486 4.956 4.470 0.000 0.000 0.294 246 S C -1.186 173.532 174.600 0.196 0.000 1.094 246 S CA -0.953 57.399 58.200 0.254 0.000 0.931 246 S CB 2.511 65.847 63.200 0.225 0.000 1.093 246 S HN 0.605 nan 8.310 nan 0.000 0.488 247 Q N 0.394 120.260 119.800 0.110 0.000 2.406 247 Q HA 0.495 4.835 4.340 0.000 0.000 0.244 247 Q C 0.028 176.034 176.000 0.010 0.000 0.884 247 Q CA -0.329 55.503 55.803 0.049 0.000 0.813 247 Q CB 1.676 30.439 28.738 0.041 0.000 1.368 247 Q HN 0.978 nan 8.270 nan 0.000 0.439 248 A N 3.130 125.935 122.820 -0.025 0.000 2.167 248 A HA -0.030 4.290 4.320 0.000 0.000 0.214 248 A C 1.181 178.723 177.584 -0.071 0.000 1.151 248 A CA 1.574 53.575 52.037 -0.060 0.000 0.735 248 A CB 0.159 19.086 19.000 -0.121 0.000 0.802 248 A HN 0.628 nan 8.150 nan 0.000 0.467 249 N N -1.985 116.692 118.700 -0.037 0.000 2.218 249 N HA 0.151 4.891 4.740 0.000 0.000 0.224 249 N C 0.166 175.687 175.510 0.019 0.000 1.248 249 N CA 0.021 53.062 53.050 -0.015 0.000 0.875 249 N CB 0.554 39.041 38.487 0.000 0.000 1.165 249 N HN 0.324 nan 8.380 nan 0.000 0.485 250 R N 0.160 120.667 120.500 0.013 0.000 2.698 250 R HA 0.281 4.621 4.340 0.000 0.000 0.275 250 R C -1.464 174.820 176.300 -0.027 0.000 1.001 250 R CA -0.648 55.465 56.100 0.021 0.000 0.896 250 R CB 0.966 31.294 30.300 0.045 0.000 1.218 250 R HN 0.018 nan 8.270 nan 0.000 0.462 251 D N 1.057 121.438 120.400 -0.033 0.000 2.449 251 D HA 0.094 4.734 4.640 0.000 0.000 0.236 251 D C -0.203 175.994 176.300 -0.172 0.000 1.149 251 D CA 0.863 54.767 54.000 -0.159 0.000 0.878 251 D CB 1.361 42.169 40.800 0.014 0.000 1.198 251 D HN 0.396 nan 8.370 nan 0.000 0.446 252 T N -0.266 114.076 114.554 -0.354 0.000 2.864 252 T HA 0.587 4.937 4.350 0.000 0.000 0.299 252 T C -1.380 173.126 174.700 -0.322 0.000 1.166 252 T CA -0.988 60.965 62.100 -0.245 0.000 1.007 252 T CB 0.990 69.756 68.868 -0.170 0.000 1.219 252 T HN 0.502 nan 8.240 nan 0.000 0.506 253 R N 1.985 122.362 120.500 -0.206 0.000 2.639 253 R HA 0.405 4.745 4.340 0.000 0.000 0.273 253 R C -3.182 172.884 176.300 -0.390 0.000 1.732 253 R CA -1.780 54.222 56.100 -0.163 0.000 1.586 253 R CB 0.728 31.076 30.300 0.079 0.000 1.263 253 R HN 0.307 nan 8.270 nan 0.000 0.615 254 P HA 0.079 nan 4.420 nan 0.000 0.272 254 P C -1.111 175.409 177.300 -1.300 0.000 1.223 254 P CA -0.012 62.461 63.100 -1.045 0.000 0.784 254 P CB 0.505 31.515 31.700 -1.151 0.000 0.923 255 H N 0.859 119.292 119.070 -1.061 0.000 3.042 255 H HA 0.440 4.995 4.556 -0.001 0.000 0.345 255 H C -1.610 173.510 175.328 -0.348 0.000 1.052 255 H CA -0.885 54.753 56.048 -0.683 0.000 1.311 255 H CB 0.728 30.360 29.762 -0.216 0.000 1.810 255 H HN 0.177 nan 8.280 nan 0.000 0.505 256 L N 6.956 128.070 121.223 -0.182 0.000 2.312 256 L HA 0.364 4.704 4.340 0.000 0.000 0.287 256 L C -0.824 176.153 176.870 0.179 0.000 1.091 256 L CA -0.022 54.910 54.840 0.154 0.000 0.846 256 L CB -0.299 41.795 42.059 0.060 0.000 1.219 256 L HN 0.600 nan 8.230 nan 0.000 0.439 257 I N 6.399 127.235 120.570 0.443 0.000 2.505 257 I HA 0.245 4.415 4.170 0.000 0.000 0.287 257 I C 1.413 177.676 176.117 0.243 0.000 1.104 257 I CA 0.907 62.440 61.300 0.388 0.000 1.387 257 I CB 0.052 38.230 38.000 0.296 0.000 1.404 257 I HN 0.895 nan 8.210 nan 0.000 0.528 258 G N 4.096 112.967 108.800 0.117 0.000 2.213 258 G HA2 -0.162 3.798 3.960 0.000 0.000 0.226 258 G HA3 -0.162 3.798 3.960 0.000 0.000 0.226 258 G C 0.329 175.283 174.900 0.090 0.000 0.992 258 G CA -0.228 44.862 45.100 -0.016 0.000 0.632 258 G HN 0.937 nan 8.290 nan 0.000 0.511 259 G N -1.272 107.516 108.800 -0.020 0.000 3.262 259 G HA2 0.769 4.729 3.960 0.000 0.000 0.229 259 G HA3 0.769 4.729 3.960 0.000 0.000 0.229 259 G C -0.801 173.450 174.900 -1.082 0.000 1.280 259 G CA -0.116 44.715 45.100 -0.448 0.000 0.951 259 G HN 0.639 nan 8.290 nan 0.000 0.589 260 H N -2.540 115.967 119.070 -0.938 0.000 2.933 260 H HA 0.560 5.116 4.556 0.000 0.000 0.310 260 H C -0.045 174.989 175.328 -0.489 0.000 1.351 260 H CA -0.223 55.557 56.048 -0.448 0.000 1.137 260 H CB 1.566 31.225 29.762 -0.173 0.000 1.853 260 H HN 0.782 nan 8.280 nan 0.000 0.539 261 G N 0.237 108.953 108.800 -0.140 0.000 2.607 261 G HA2 0.141 4.101 3.960 0.000 0.000 0.332 261 G HA3 0.141 4.101 3.960 0.000 0.000 0.332 261 G C -0.225 174.537 174.900 -0.231 0.000 1.046 261 G CA -0.381 44.445 45.100 -0.458 0.000 1.099 261 G HN 0.565 nan 8.290 nan 0.000 0.451 262 D N 1.221 121.602 120.400 -0.032 0.000 2.097 262 D HA -0.066 4.574 4.640 0.000 0.000 0.195 262 D C -0.087 175.852 176.300 -0.602 0.000 0.989 262 D CA 1.569 55.448 54.000 -0.202 0.000 0.827 262 D CB 0.101 40.879 40.800 -0.038 0.000 0.966 262 D HN 0.507 nan 8.370 nan 0.000 0.456 263 Y N -0.832 119.361 120.300 -0.179 0.000 2.361 263 Y HA 0.466 5.018 4.550 0.002 0.000 0.337 263 Y C -0.442 175.118 175.900 -0.567 0.000 0.965 263 Y CA -0.915 56.916 58.100 -0.448 0.000 1.091 263 Y CB 2.324 40.410 38.460 -0.624 0.000 1.182 263 Y HN -0.416 nan 8.280 nan 0.000 0.450 264 V N 2.842 122.451 119.914 -0.509 0.000 2.409 264 V HA 0.190 4.311 4.120 0.000 0.000 0.290 264 V C -0.923 174.957 176.094 -0.357 0.000 1.017 264 V CA -1.145 60.871 62.300 -0.473 0.000 0.841 264 V CB 1.258 32.702 31.823 -0.631 0.000 1.003 264 V HN 0.784 nan 8.190 nan 0.000 0.426 265 W N 4.169 125.478 121.300 0.014 0.000 2.081 265 W HA 0.298 4.960 4.660 0.003 0.000 0.433 265 W C 1.144 177.667 176.519 0.008 0.000 0.876 265 W CA -0.182 57.195 57.345 0.052 0.000 1.631 265 W CB 0.380 29.923 29.460 0.138 0.000 1.757 265 W HN 0.818 nan 8.180 nan 0.000 0.298 266 A N 1.867 124.768 122.820 0.135 0.000 1.972 266 A HA -0.203 4.117 4.320 0.000 0.000 0.219 266 A C 2.122 179.791 177.584 0.142 0.000 1.169 266 A CA 2.258 54.389 52.037 0.156 0.000 0.635 266 A CB -0.620 18.478 19.000 0.164 0.000 0.810 266 A HN 0.478 nan 8.150 nan 0.000 0.446 267 T N -4.393 110.227 114.554 0.110 0.000 3.113 267 T HA 0.353 4.703 4.350 0.000 0.000 0.256 267 T C 1.478 176.152 174.700 -0.044 0.000 1.131 267 T CA 1.153 63.281 62.100 0.046 0.000 1.074 267 T CB -0.164 68.728 68.868 0.039 0.000 0.944 267 T HN 1.707 nan 8.240 nan 0.000 0.516 268 G N 1.391 110.179 108.800 -0.020 0.000 2.184 268 G HA2 -0.218 3.742 3.960 0.000 0.000 0.264 268 G HA3 -0.218 3.742 3.960 0.000 0.000 0.264 268 G C -0.083 174.485 174.900 -0.552 0.000 0.975 268 G CA 0.158 45.124 45.100 -0.223 0.000 0.642 268 G HN 0.617 nan 8.290 nan 0.000 0.536 269 K N -0.025 120.179 120.400 -0.327 0.000 2.265 269 K HA 0.562 4.882 4.320 0.000 0.000 0.267 269 K C 0.631 177.154 176.600 -0.127 0.000 0.994 269 K CA -1.132 54.929 56.287 -0.377 0.000 0.860 269 K CB 0.843 33.231 32.500 -0.188 0.000 1.099 269 K HN 0.145 nan 8.250 nan 0.000 0.448 270 F N 0.677 120.561 119.950 -0.110 0.000 2.502 270 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 270 F C 1.411 177.256 175.800 0.074 0.000 1.111 270 F CA 0.216 58.115 58.000 -0.169 0.000 1.445 270 F CB 0.219 39.029 39.000 -0.317 0.000 1.081 270 F HN 0.424 nan 8.300 nan 0.000 0.558 271 N N -0.411 118.421 118.700 0.221 0.000 2.467 271 N HA -0.016 4.724 4.740 0.000 0.000 0.184 271 N C 0.149 175.761 175.510 0.170 0.000 1.106 271 N CA 0.554 53.710 53.050 0.176 0.000 0.892 271 N CB -0.129 38.430 38.487 0.121 0.000 0.969 271 N HN -0.029 nan 8.380 nan 0.000 0.454 272 T N 3.287 117.960 114.554 0.198 0.000 2.728 272 T HA 0.290 4.640 4.350 0.000 0.000 0.296 272 T C -2.470 172.378 174.700 0.246 0.000 0.940 272 T CA -1.291 60.915 62.100 0.176 0.000 1.013 272 T CB 1.695 70.645 68.868 0.137 0.000 0.912 272 T HN -0.034 nan 8.240 nan 0.000 0.484 273 P HA 0.105 nan 4.420 nan 0.000 0.265 273 P C -2.321 174.983 177.300 0.007 0.000 1.187 273 P CA -1.027 62.145 63.100 0.120 0.000 0.766 273 P CB -0.278 31.459 31.700 0.062 0.000 0.820 274 P HA 0.112 nan 4.420 nan 0.000 0.275 274 P C -0.524 176.621 177.300 -0.259 0.000 1.228 274 P CA 0.050 62.837 63.100 -0.522 0.000 0.786 274 P CB 0.684 31.710 31.700 -1.123 0.000 0.927 275 D N 0.209 120.471 120.400 -0.230 0.000 2.344 275 D HA 0.260 4.900 4.640 0.000 0.000 0.244 275 D C 0.179 176.342 176.300 -0.228 0.000 1.134 275 D CA 0.062 53.965 54.000 -0.161 0.000 0.930 275 D CB 0.895 41.636 40.800 -0.099 0.000 1.175 275 D HN 0.180 nan 8.370 nan 0.000 0.437 276 V N -2.365 117.428 119.914 -0.201 0.000 3.001 276 V HA 0.448 4.568 4.120 0.000 0.000 0.314 276 V C -0.466 175.494 176.094 -0.223 0.000 1.099 276 V CA -0.966 61.159 62.300 -0.291 0.000 0.989 276 V CB 2.027 33.658 31.823 -0.319 0.000 1.040 276 V HN 0.525 nan 8.190 nan 0.000 0.434 277 D N 0.170 120.414 120.400 -0.260 0.000 2.772 277 D HA -0.139 4.501 4.640 0.000 0.000 0.233 277 D C 0.144 176.396 176.300 -0.079 0.000 1.143 277 D CA 0.973 54.863 54.000 -0.184 0.000 0.700 277 D CB -0.740 39.955 40.800 -0.176 0.000 1.076 277 D HN 0.803 nan 8.370 nan 0.000 0.430 278 Q N 0.226 119.993 119.800 -0.055 0.000 2.332 278 Q HA 0.118 4.459 4.340 0.000 0.000 0.263 278 Q C 1.774 177.895 176.000 0.202 0.000 0.979 278 Q CA 0.229 56.077 55.803 0.074 0.000 0.885 278 Q CB 1.059 29.838 28.738 0.069 0.000 1.218 278 Q HN 0.610 nan 8.270 nan 0.000 0.405 279 E N 1.131 121.447 120.200 0.193 0.000 2.057 279 E HA 0.019 4.370 4.350 0.000 0.000 0.190 279 E C -0.314 176.320 176.600 0.056 0.000 0.969 279 E CA 0.616 57.093 56.400 0.128 0.000 0.812 279 E CB 0.344 30.137 29.700 0.156 0.000 0.777 279 E HN 0.362 nan 8.360 nan 0.000 0.455 280 T N 0.961 115.619 114.554 0.174 0.000 2.921 280 T HA 0.420 4.771 4.350 0.000 0.000 0.297 280 T C -1.451 173.376 174.700 0.212 0.000 1.013 280 T CA -0.854 61.271 62.100 0.042 0.000 0.990 280 T CB 0.944 69.816 68.868 0.007 0.000 1.023 280 T HN 0.378 nan 8.240 nan 0.000 0.447 281 W N 1.982 123.306 121.300 0.039 0.000 2.703 281 W HA 0.879 5.538 4.660 -0.002 0.000 0.359 281 W C -1.372 175.227 176.519 0.134 0.000 1.168 281 W CA -1.474 55.913 57.345 0.070 0.000 1.177 281 W CB 0.702 30.187 29.460 0.042 0.000 1.434 281 W HN 0.512 nan 8.180 nan 0.000 0.618 282 F N 1.978 122.039 119.950 0.184 0.000 2.539 282 F HA 0.629 5.156 4.527 0.001 0.000 0.318 282 F C -1.230 174.625 175.800 0.090 0.000 1.135 282 F CA -1.649 56.386 58.000 0.059 0.000 0.915 282 F CB 1.036 40.063 39.000 0.044 0.000 1.176 282 F HN 0.254 nan 8.300 nan 0.000 0.440 283 I N 8.424 128.632 120.570 -0.604 0.000 2.410 283 I HA 0.353 4.524 4.170 0.000 0.000 0.286 283 I C -2.324 173.391 176.117 -0.670 0.000 1.009 283 I CA -2.105 58.956 61.300 -0.398 0.000 1.111 283 I CB 1.993 39.882 38.000 -0.185 0.000 1.262 283 I HN 0.366 nan 8.210 nan 0.000 0.443 284 P HA 0.099 nan 4.420 nan 0.000 0.274 284 P C 0.188 177.411 177.300 -0.127 0.000 1.231 284 P CA -0.120 62.822 63.100 -0.263 0.000 0.790 284 P CB 0.716 32.428 31.700 0.020 0.000 0.951 285 G N 0.424 109.182 108.800 -0.071 0.000 2.265 285 G HA2 0.290 4.250 3.960 0.000 0.000 0.240 285 G HA3 0.290 4.250 3.960 0.000 0.000 0.240 285 G C 0.999 175.920 174.900 0.036 0.000 1.270 285 G CA 0.369 45.461 45.100 -0.013 0.000 0.901 285 G HN 0.905 nan 8.290 nan 0.000 0.507 286 G N -0.143 108.696 108.800 0.065 0.000 2.134 286 G HA2 0.294 4.254 3.960 0.000 0.000 0.209 286 G HA3 0.294 4.254 3.960 0.000 0.000 0.209 286 G C 0.288 175.333 174.900 0.242 0.000 0.993 286 G CA 0.604 45.815 45.100 0.185 0.000 0.669 286 G HN 2.083 nan 8.290 nan 0.000 0.519 287 A N -1.188 121.705 122.820 0.121 0.000 2.569 287 A HA 1.117 5.437 4.320 0.000 0.000 0.290 287 A C -0.097 177.524 177.584 0.062 0.000 1.136 287 A CA 0.236 52.336 52.037 0.104 0.000 0.710 287 A CB 1.299 20.327 19.000 0.047 0.000 1.303 287 A HN 2.079 nan 8.150 nan 0.000 0.413 288 A N -0.565 122.273 122.820 0.029 0.000 2.380 288 A HA 0.934 5.254 4.320 0.000 0.000 0.315 288 A C 0.134 177.731 177.584 0.022 0.000 1.101 288 A CA -0.079 51.986 52.037 0.047 0.000 0.771 288 A CB 1.526 20.537 19.000 0.019 0.000 1.287 288 A HN 2.179 nan 8.150 nan 0.000 0.436 289 G N -1.134 107.738 108.800 0.120 0.000 2.730 289 G HA2 0.831 4.791 3.960 0.000 0.000 0.289 289 G HA3 0.831 4.791 3.960 0.000 0.000 0.289 289 G C -0.893 174.149 174.900 0.237 0.000 1.341 289 G CA -0.089 45.106 45.100 0.159 0.000 0.932 289 G HN 1.807 nan 8.290 nan 0.000 0.481 290 A N -1.102 121.894 122.820 0.294 0.000 2.455 290 A HA 0.924 5.244 4.320 0.000 0.000 0.300 290 A C -0.474 177.320 177.584 0.350 0.000 1.040 290 A CA -0.001 52.252 52.037 0.360 0.000 0.697 290 A CB 1.620 20.858 19.000 0.396 0.000 1.265 290 A HN 2.150 nan 8.150 nan 0.000 0.407 291 A N 1.105 124.065 122.820 0.233 0.000 2.371 291 A HA 0.791 5.111 4.320 0.000 0.000 0.311 291 A C -1.310 176.402 177.584 0.213 0.000 1.068 291 A CA -0.401 51.630 52.037 -0.010 0.000 0.744 291 A CB 0.840 19.575 19.000 -0.441 0.000 1.239 291 A HN 1.465 nan 8.150 nan 0.000 0.435 292 F N 2.259 122.264 119.950 0.092 0.000 2.458 292 F HA 0.693 5.219 4.527 -0.000 0.000 0.336 292 F C -1.233 174.662 175.800 0.158 0.000 1.114 292 F CA -0.553 57.563 58.000 0.193 0.000 0.987 292 F CB 1.391 40.583 39.000 0.320 0.000 1.130 292 F HN 0.590 nan 8.300 nan 0.000 0.458 293 Y N 3.553 123.682 120.300 -0.285 0.000 2.470 293 Y HA 0.440 4.989 4.550 -0.001 0.000 0.341 293 Y C -1.057 174.618 175.900 -0.374 0.000 1.021 293 Y CA -1.022 56.908 58.100 -0.284 0.000 1.025 293 Y CB 1.942 40.127 38.460 -0.458 0.000 1.266 293 Y HN 0.548 nan 8.280 nan 0.000 0.448 294 T N 7.037 121.123 114.554 -0.781 0.000 2.743 294 T HA 0.378 4.728 4.350 0.000 0.000 0.292 294 T C -0.575 173.495 174.700 -1.052 0.000 0.972 294 T CA -0.232 61.487 62.100 -0.635 0.000 0.967 294 T CB -0.238 68.478 68.868 -0.254 0.000 0.926 294 T HN 0.363 nan 8.240 nan 0.000 0.459 295 F N 2.251 121.850 119.950 -0.585 0.000 2.529 295 F HA 0.149 4.677 4.527 0.001 0.000 0.365 295 F C 1.774 177.446 175.800 -0.213 0.000 1.102 295 F CA 0.258 58.029 58.000 -0.383 0.000 1.271 295 F CB 0.811 39.696 39.000 -0.191 0.000 1.120 295 F HN 0.609 nan 8.300 nan 0.000 0.579 296 Q N 0.732 120.579 119.800 0.077 0.000 2.245 296 Q HA 0.164 4.504 4.340 0.000 0.000 0.250 296 Q C -0.391 175.638 176.000 0.048 0.000 0.830 296 Q CA 0.074 55.896 55.803 0.032 0.000 0.950 296 Q CB 1.064 29.792 28.738 -0.017 0.000 1.124 296 Q HN 0.555 nan 8.270 nan 0.000 0.502 297 Q N 0.903 120.822 119.800 0.198 0.000 2.372 297 Q HA 0.432 4.772 4.340 0.000 0.000 0.273 297 Q C -2.579 173.638 176.000 0.362 0.000 1.078 297 Q CA -1.882 53.989 55.803 0.114 0.000 0.806 297 Q CB 2.576 31.277 28.738 -0.062 0.000 1.332 297 Q HN -0.000 nan 8.270 nan 0.000 0.435 298 P HA 0.538 nan 4.420 nan 0.000 0.279 298 P C -0.003 177.547 177.300 0.417 0.000 1.276 298 P CA 0.227 63.536 63.100 0.349 0.000 0.801 298 P CB 1.096 32.965 31.700 0.283 0.000 1.127 299 G N -0.812 108.185 108.800 0.329 0.000 2.373 299 G HA2 -0.031 3.929 3.960 0.000 0.000 0.634 299 G HA3 -0.031 3.929 3.960 0.000 0.000 0.634 299 G C -1.178 173.889 174.900 0.280 0.000 1.267 299 G CA -0.747 44.499 45.100 0.243 0.000 1.008 299 G HN 0.484 nan 8.290 nan 0.000 0.497 300 I N 0.652 121.316 120.570 0.157 0.000 2.395 300 I HA 0.491 4.661 4.170 0.000 0.000 0.289 300 I C -0.388 175.836 176.117 0.178 0.000 1.023 300 I CA -0.514 60.898 61.300 0.186 0.000 1.350 300 I CB 0.888 38.908 38.000 0.032 0.000 1.409 300 I HN 0.395 nan 8.210 nan 0.000 0.507 301 Y N 3.927 124.363 120.300 0.227 0.000 2.468 301 Y HA 0.683 5.233 4.550 -0.000 0.000 0.342 301 Y C 0.282 176.377 175.900 0.326 0.000 1.021 301 Y CA -1.068 57.205 58.100 0.288 0.000 1.079 301 Y CB 1.865 40.557 38.460 0.386 0.000 1.226 301 Y HN 0.553 nan 8.280 nan 0.000 0.460 302 A N 2.341 125.438 122.820 0.462 0.000 2.317 302 A HA 0.570 4.890 4.320 0.000 0.000 0.327 302 A C -1.996 175.910 177.584 0.537 0.000 1.178 302 A CA -0.582 51.764 52.037 0.515 0.000 0.817 302 A CB 0.276 19.539 19.000 0.438 0.000 1.189 302 A HN 0.704 nan 8.150 nan 0.000 0.489 303 Y N 3.164 123.706 120.300 0.405 0.000 2.328 303 Y HA 0.533 5.083 4.550 0.000 0.000 0.337 303 Y C -0.268 175.807 175.900 0.292 0.000 0.966 303 Y CA -0.559 57.736 58.100 0.324 0.000 1.136 303 Y CB 1.478 40.152 38.460 0.356 0.000 1.170 303 Y HN 0.856 nan 8.280 nan 0.000 0.470 304 V N 3.254 123.053 119.914 -0.192 0.000 3.130 304 V HA 0.549 4.669 4.120 0.000 0.000 0.310 304 V C -1.000 174.992 176.094 -0.170 0.000 1.158 304 V CA -1.227 61.017 62.300 -0.092 0.000 1.029 304 V CB 1.963 33.635 31.823 -0.253 0.000 1.057 304 V HN 0.829 nan 8.190 nan 0.000 0.436 305 N N 1.569 120.243 118.700 -0.042 0.000 2.420 305 N HA 0.113 4.853 4.740 0.000 0.000 0.262 305 N C 0.309 175.730 175.510 -0.147 0.000 1.144 305 N CA 0.132 53.120 53.050 -0.104 0.000 0.952 305 N CB 0.307 38.746 38.487 -0.081 0.000 1.081 305 N HN 0.970 nan 8.380 nan 0.000 0.480 306 H N 3.256 122.219 119.070 -0.180 0.000 2.592 306 H HA 0.052 4.609 4.556 0.001 0.000 0.291 306 H C -0.320 174.954 175.328 -0.091 0.000 1.052 306 H CA -0.018 55.940 56.048 -0.150 0.000 1.175 306 H CB -0.153 29.504 29.762 -0.175 0.000 1.378 306 H HN 0.526 nan 8.280 nan 0.000 0.576 307 N N 1.510 120.216 118.700 0.011 0.000 2.402 307 N HA -0.019 4.721 4.740 0.000 0.000 0.252 307 N C 1.069 176.533 175.510 -0.077 0.000 1.118 307 N CA -0.157 52.893 53.050 -0.000 0.000 0.945 307 N CB 0.426 38.910 38.487 -0.005 0.000 1.147 307 N HN 0.355 nan 8.380 nan 0.000 0.495 308 L N 3.811 124.995 121.223 -0.064 0.000 2.275 308 L HA -0.082 4.258 4.340 0.000 0.000 0.215 308 L C 1.924 178.812 176.870 0.030 0.000 1.119 308 L CA 0.690 55.508 54.840 -0.036 0.000 0.790 308 L CB -0.106 41.964 42.059 0.018 0.000 0.919 308 L HN 0.579 nan 8.230 nan 0.000 0.443 309 I N -0.262 120.305 120.570 -0.005 0.000 2.202 309 I HA -0.236 3.935 4.170 0.000 0.000 0.242 309 I C 2.378 178.456 176.117 -0.066 0.000 1.091 309 I CA 1.290 62.583 61.300 -0.012 0.000 1.368 309 I CB -0.248 37.743 38.000 -0.015 0.000 1.058 309 I HN 0.252 nan 8.210 nan 0.000 0.410 310 E N 1.084 121.222 120.200 -0.102 0.000 2.106 310 E HA -0.189 4.161 4.350 0.000 0.000 0.192 310 E C 2.353 178.796 176.600 -0.261 0.000 0.984 310 E CA 1.249 57.554 56.400 -0.159 0.000 0.806 310 E CB -0.178 29.438 29.700 -0.140 0.000 0.750 310 E HN 0.515 nan 8.360 nan 0.000 0.458 311 A N 0.510 123.126 122.820 -0.340 0.000 1.873 311 A HA -0.111 4.209 4.320 0.000 0.000 0.215 311 A C 1.692 178.881 177.584 -0.659 0.000 1.186 311 A CA 1.207 52.866 52.037 -0.630 0.000 0.616 311 A CB -0.430 18.024 19.000 -0.910 0.000 0.823 311 A HN 0.222 nan 8.150 nan 0.000 0.442 312 F N -1.572 118.305 119.950 -0.123 0.000 2.720 312 F HA 0.213 4.740 4.527 -0.000 0.000 0.301 312 F C 2.192 177.944 175.800 -0.079 0.000 1.103 312 F CA 0.123 58.068 58.000 -0.090 0.000 1.291 312 F CB 0.636 39.588 39.000 -0.081 0.000 1.086 312 F HN 0.117 nan 8.300 nan 0.000 0.592 313 E N -0.059 120.163 120.200 0.036 0.000 2.290 313 E HA 0.212 4.563 4.350 0.000 0.000 0.199 313 E C 1.986 178.543 176.600 -0.070 0.000 0.912 313 E CA 0.518 56.915 56.400 -0.006 0.000 0.924 313 E CB 0.365 30.058 29.700 -0.011 0.000 0.901 313 E HN 0.359 nan 8.360 nan 0.000 0.487 314 L N -0.732 120.420 121.223 -0.117 0.000 2.513 314 L HA 0.280 4.620 4.340 0.000 0.000 0.222 314 L C 1.331 178.103 176.870 -0.162 0.000 1.096 314 L CA 0.732 55.477 54.840 -0.160 0.000 0.857 314 L CB 0.404 42.365 42.059 -0.164 0.000 1.026 314 L HN 0.253 nan 8.230 nan 0.000 0.469 315 G N 0.011 108.686 108.800 -0.209 0.000 2.205 315 G HA2 -0.161 3.799 3.960 0.000 0.000 0.180 315 G HA3 -0.161 3.799 3.960 0.000 0.000 0.180 315 G C 0.414 175.040 174.900 -0.457 0.000 1.004 315 G CA -0.150 44.806 45.100 -0.240 0.000 0.670 315 G HN 0.293 nan 8.290 nan 0.000 0.496 316 A N 0.243 122.707 122.820 -0.593 0.000 3.118 316 A HA 0.841 5.162 4.320 0.000 0.000 0.256 316 A C 0.700 177.714 177.584 -0.950 0.000 1.667 316 A CA 1.117 52.522 52.037 -1.054 0.000 1.338 316 A CB -0.640 17.896 19.000 -0.774 0.000 1.127 316 A HN 2.016 nan 8.150 nan 0.000 0.634 317 A N 0.427 122.843 122.820 -0.673 0.000 2.427 317 A HA 0.813 5.133 4.320 0.000 0.000 0.298 317 A C -0.199 177.433 177.584 0.079 0.000 1.036 317 A CA 0.184 52.106 52.037 -0.192 0.000 0.701 317 A CB 1.069 19.855 19.000 -0.355 0.000 1.250 317 A HN 1.650 nan 8.150 nan 0.000 0.412 318 A N 1.734 124.761 122.820 0.345 0.000 2.387 318 A HA 0.902 5.222 4.320 0.000 0.000 0.303 318 A C -0.632 177.070 177.584 0.197 0.000 1.145 318 A CA -0.577 51.554 52.037 0.158 0.000 0.801 318 A CB 0.901 20.017 19.000 0.193 0.000 1.342 318 A HN 0.976 nan 8.150 nan 0.000 0.440 319 H N -1.165 117.949 119.070 0.073 0.000 2.679 319 H HA 0.596 5.152 4.556 0.000 0.000 0.367 319 H C -1.677 173.623 175.328 -0.046 0.000 1.162 319 H CA -0.490 55.632 56.048 0.123 0.000 1.181 319 H CB 1.915 31.744 29.762 0.112 0.000 1.693 319 H HN 0.512 nan 8.280 nan 0.000 0.538 320 F N 1.322 121.414 119.950 0.236 0.000 2.469 320 F HA 0.345 4.873 4.527 0.001 0.000 0.332 320 F C -0.036 175.838 175.800 0.124 0.000 1.103 320 F CA -0.833 57.211 58.000 0.072 0.000 0.979 320 F CB 1.541 40.543 39.000 0.002 0.000 1.137 320 F HN 0.227 nan 8.300 nan 0.000 0.463 321 K N 3.545 124.057 120.400 0.186 0.000 2.293 321 K HA 0.611 4.931 4.320 0.000 0.000 0.267 321 K C -1.307 175.348 176.600 0.090 0.000 1.010 321 K CA -0.669 55.711 56.287 0.155 0.000 0.875 321 K CB 2.076 34.636 32.500 0.100 0.000 1.106 321 K HN 0.299 nan 8.250 nan 0.000 0.450 322 V N 2.621 122.598 119.914 0.106 0.000 2.448 322 V HA 0.257 4.377 4.120 0.000 0.000 0.295 322 V C 0.344 176.484 176.094 0.076 0.000 1.025 322 V CA -0.847 61.444 62.300 -0.015 0.000 0.859 322 V CB 1.640 33.385 31.823 -0.130 0.000 0.988 322 V HN 0.908 nan 8.190 nan 0.000 0.431 323 T N 1.267 115.846 114.554 0.042 0.000 2.902 323 T HA 0.913 5.263 4.350 0.000 0.000 0.280 323 T C 0.269 175.019 174.700 0.083 0.000 0.992 323 T CA 0.155 62.298 62.100 0.072 0.000 1.015 323 T CB 1.761 70.661 68.868 0.055 0.000 1.044 323 T HN 1.777 nan 8.240 nan 0.000 0.520 324 G N 0.090 108.949 108.800 0.097 0.000 2.334 324 G HA2 0.170 4.130 3.960 0.000 0.000 0.315 324 G HA3 0.170 4.130 3.960 0.000 0.000 0.315 324 G C -1.362 173.615 174.900 0.128 0.000 1.284 324 G CA -0.675 44.484 45.100 0.098 0.000 0.985 324 G HN 1.010 nan 8.290 nan 0.000 0.504 325 E N 0.040 120.309 120.200 0.116 0.000 2.227 325 E HA 0.331 4.681 4.350 0.000 0.000 0.282 325 E C -0.058 176.648 176.600 0.177 0.000 1.015 325 E CA -0.907 55.576 56.400 0.140 0.000 0.823 325 E CB 0.748 30.505 29.700 0.095 0.000 1.081 325 E HN 0.573 nan 8.360 nan 0.000 0.396 326 W N 5.374 126.710 121.300 0.059 0.000 2.210 326 W HA 0.056 4.715 4.660 -0.001 0.000 0.330 326 W C -0.519 176.034 176.519 0.057 0.000 1.334 326 W CA -0.156 57.226 57.345 0.062 0.000 1.227 326 W CB 0.771 30.260 29.460 0.049 0.000 1.178 326 W HN 0.515 nan 8.180 nan 0.000 0.560 327 N N 4.640 122.897 118.700 -0.739 0.000 2.546 327 N HA 0.020 4.760 4.740 0.000 0.000 0.238 327 N C 0.321 175.560 175.510 -0.452 0.000 0.984 327 N CA -0.016 52.767 53.050 -0.446 0.000 0.935 327 N CB 0.553 38.833 38.487 -0.346 0.000 1.122 327 N HN 0.383 nan 8.380 nan 0.000 0.510 328 D N 1.571 121.955 120.400 -0.027 0.000 2.317 328 D HA -0.129 4.511 4.640 0.000 0.000 0.211 328 D C 0.794 177.140 176.300 0.076 0.000 0.966 328 D CA 0.607 54.709 54.000 0.171 0.000 0.876 328 D CB 0.449 41.391 40.800 0.237 0.000 0.927 328 D HN 0.629 nan 8.370 nan 0.000 0.519 329 D N 0.728 121.132 120.400 0.006 0.000 2.097 329 D HA -0.088 4.552 4.640 0.000 0.000 0.197 329 D C 2.290 178.584 176.300 -0.010 0.000 0.984 329 D CA 0.662 54.664 54.000 0.003 0.000 0.826 329 D CB -0.094 40.700 40.800 -0.011 0.000 0.973 329 D HN 0.137 nan 8.370 nan 0.000 0.460 330 L N -1.078 120.106 121.223 -0.065 0.000 2.056 330 L HA 0.032 4.372 4.340 0.000 0.000 0.207 330 L C 1.280 178.144 176.870 -0.010 0.000 1.078 330 L CA 0.591 55.393 54.840 -0.063 0.000 0.749 330 L CB -0.112 41.866 42.059 -0.135 0.000 0.901 330 L HN 0.189 nan 8.230 nan 0.000 0.433 331 M N -1.361 118.248 119.600 0.015 0.000 2.365 331 M HA 0.319 4.799 4.480 0.000 0.000 0.288 331 M C -1.409 175.121 176.300 0.385 0.000 1.152 331 M CA -0.130 55.283 55.300 0.189 0.000 0.948 331 M CB 2.395 35.151 32.600 0.259 0.000 1.729 331 M HN -0.243 nan 8.290 nan 0.000 0.487 332 T N 1.410 116.134 114.554 0.284 0.000 2.923 332 T HA 0.398 4.748 4.350 0.000 0.000 0.311 332 T C -1.463 173.320 174.700 0.137 0.000 1.183 332 T CA -0.373 61.884 62.100 0.262 0.000 1.020 332 T CB 1.929 70.922 68.868 0.208 0.000 1.165 332 T HN 0.667 nan 8.240 nan 0.000 0.482 333 S N 3.032 118.775 115.700 0.072 0.000 2.416 333 S HA 0.273 4.743 4.470 0.000 0.000 0.302 333 S C 1.422 176.038 174.600 0.026 0.000 1.120 333 S CA -0.630 57.586 58.200 0.026 0.000 1.067 333 S CB -0.183 63.002 63.200 -0.026 0.000 1.057 333 S HN 0.538 nan 8.310 nan 0.000 0.518 334 V N 5.136 125.070 119.914 0.033 0.000 2.358 334 V HA 0.057 4.177 4.120 0.000 0.000 0.246 334 V C 0.708 176.811 176.094 0.014 0.000 1.047 334 V CA 1.169 63.485 62.300 0.027 0.000 1.035 334 V CB -0.379 31.462 31.823 0.030 0.000 0.658 334 V HN 0.740 nan 8.190 nan 0.000 0.452 335 L N 0.147 121.375 121.223 0.009 0.000 2.446 335 L HA 0.769 5.109 4.340 0.000 0.000 0.268 335 L C -0.050 176.816 176.870 -0.006 0.000 0.975 335 L CA -0.470 54.371 54.840 0.001 0.000 0.848 335 L CB 1.030 43.090 42.059 0.002 0.000 1.225 335 L HN 0.040 nan 8.230 nan 0.000 0.410 336 A N 5.727 128.539 122.820 -0.014 0.000 2.425 336 A HA 0.572 4.892 4.320 0.000 0.000 0.242 336 A C -2.197 175.375 177.584 -0.020 0.000 1.077 336 A CA -0.912 51.111 52.037 -0.024 0.000 0.781 336 A CB -0.773 18.207 19.000 -0.033 0.000 1.020 336 A HN 0.675 nan 8.150 nan 0.000 0.494 337 P HA 0.061 nan 4.420 nan 0.000 0.257 337 P C -0.349 176.940 177.300 -0.018 0.000 1.162 337 P CA 1.119 64.207 63.100 -0.020 0.000 0.762 337 P CB 0.174 31.859 31.700 -0.025 0.000 0.753 338 S N 1.284 116.975 115.700 -0.014 0.000 2.567 338 S HA 0.662 5.132 4.470 0.000 0.000 0.270 338 S C 0.130 174.724 174.600 -0.010 0.000 1.152 338 S CA -0.684 57.508 58.200 -0.012 0.000 0.835 338 S CB 0.939 64.132 63.200 -0.011 0.000 1.115 338 S HN 0.509 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 0.000 0.000 0.244 339 G HA3 0.000 3.960 3.960 0.000 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