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 1npj_1_B DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WAVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.605 177.584 0.035 0.000 1.274 4 A CA 0.000 52.074 52.037 0.062 0.000 0.836 4 A CB 0.000 19.060 19.000 0.099 0.000 0.831 5 T N -0.552 114.006 114.554 0.007 0.000 2.902 5 T HA 0.650 5.000 4.350 -0.000 0.000 0.280 5 T C 1.487 176.168 174.700 -0.032 0.000 0.992 5 T CA 0.328 62.424 62.100 -0.006 0.000 1.015 5 T CB 1.430 70.292 68.868 -0.009 0.000 1.044 5 T HN 2.074 nan 8.240 nan 0.000 0.520 6 A N 1.362 124.162 122.820 -0.033 0.000 1.892 6 A HA 0.051 4.371 4.320 -0.000 0.000 0.218 6 A C 2.659 180.203 177.584 -0.067 0.000 1.188 6 A CA 2.327 54.331 52.037 -0.054 0.000 0.631 6 A CB -1.657 17.321 19.000 -0.038 0.000 0.822 6 A HN 1.321 nan 8.150 nan 0.000 0.447 7 A N -0.253 122.539 122.820 -0.047 0.000 1.883 7 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 7 A C 1.917 179.466 177.584 -0.058 0.000 1.186 7 A CA 1.864 53.873 52.037 -0.047 0.000 0.624 7 A CB -0.685 18.297 19.000 -0.032 0.000 0.822 7 A HN 0.667 nan 8.150 nan 0.000 0.444 8 E N -0.370 119.798 120.200 -0.053 0.000 2.077 8 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 8 E C 1.914 178.454 176.600 -0.100 0.000 0.989 8 E CA 1.188 57.555 56.400 -0.055 0.000 0.800 8 E CB -0.267 29.415 29.700 -0.030 0.000 0.746 8 E HN 0.568 nan 8.360 nan 0.000 0.452 9 I N 1.194 121.672 120.570 -0.153 0.000 2.226 9 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 9 I C 2.484 178.467 176.117 -0.225 0.000 1.100 9 I CA 1.185 62.310 61.300 -0.291 0.000 1.374 9 I CB -1.476 36.291 38.000 -0.388 0.000 1.057 9 I HN 0.026 nan 8.210 nan 0.000 0.413 10 A N 0.711 123.440 122.820 -0.152 0.000 2.070 10 A HA -0.006 4.314 4.320 -0.000 0.000 0.220 10 A C 2.454 179.981 177.584 -0.094 0.000 1.159 10 A CA 1.630 53.598 52.037 -0.115 0.000 0.656 10 A CB -0.540 18.410 19.000 -0.084 0.000 0.800 10 A HN 0.427 nan 8.150 nan 0.000 0.453 11 A N -0.610 122.159 122.820 -0.086 0.000 2.072 11 A HA 0.357 4.677 4.320 -0.000 0.000 0.216 11 A C 1.013 178.558 177.584 -0.065 0.000 1.156 11 A CA -0.101 51.898 52.037 -0.065 0.000 0.701 11 A CB -0.348 18.622 19.000 -0.050 0.000 0.816 11 A HN 0.439 nan 8.150 nan 0.000 0.458 12 L N 1.625 122.797 121.223 -0.085 0.000 2.483 12 L HA 0.144 4.484 4.340 -0.000 0.000 0.276 12 L C -1.758 175.072 176.870 -0.066 0.000 1.213 12 L CA -1.511 53.286 54.840 -0.072 0.000 0.843 12 L CB 0.041 42.043 42.059 -0.095 0.000 1.107 12 L HN 0.203 nan 8.230 nan 0.000 0.487 13 P HA 0.193 nan 4.420 nan 0.000 0.272 13 P C -1.169 176.097 177.300 -0.057 0.000 1.230 13 P CA -0.312 62.760 63.100 -0.048 0.000 0.788 13 P CB 0.757 32.436 31.700 -0.036 0.000 0.949 14 R N 0.912 121.374 120.500 -0.063 0.000 2.686 14 R HA 0.386 4.726 4.340 -0.000 0.000 0.286 14 R C -0.258 175.990 176.300 -0.086 0.000 0.969 14 R CA -0.755 55.297 56.100 -0.079 0.000 0.898 14 R CB 2.274 32.522 30.300 -0.086 0.000 1.183 14 R HN 0.558 nan 8.270 nan 0.000 0.456 15 Q N 1.334 121.066 119.800 -0.114 0.000 2.292 15 Q HA 0.390 4.730 4.340 -0.000 0.000 0.270 15 Q C -1.172 174.703 176.000 -0.208 0.000 1.024 15 Q CA -1.194 54.532 55.803 -0.129 0.000 0.768 15 Q CB 2.184 30.861 28.738 -0.101 0.000 1.250 15 Q HN 0.210 nan 8.270 nan 0.000 0.447 16 K N 2.575 122.865 120.400 -0.184 0.000 2.312 16 K HA 0.354 4.674 4.320 -0.000 0.000 0.287 16 K C -1.384 175.063 176.600 -0.254 0.000 1.062 16 K CA -0.326 55.826 56.287 -0.225 0.000 0.934 16 K CB 1.121 33.538 32.500 -0.139 0.000 1.027 16 K HN 0.559 nan 8.250 nan 0.000 0.478 17 V N 4.081 123.748 119.914 -0.411 0.000 2.547 17 V HA 0.305 4.425 4.120 -0.000 0.000 0.299 17 V C -0.428 175.543 176.094 -0.205 0.000 1.040 17 V CA -0.849 61.222 62.300 -0.382 0.000 0.913 17 V CB 1.575 32.978 31.823 -0.699 0.000 0.992 17 V HN 0.738 nan 8.190 nan 0.000 0.449 18 E N 3.521 123.661 120.200 -0.100 0.000 2.081 18 E HA 0.462 4.812 4.350 -0.000 0.000 0.281 18 E C -0.578 176.066 176.600 0.072 0.000 0.986 18 E CA -0.118 56.284 56.400 0.004 0.000 0.796 18 E CB 0.981 30.693 29.700 0.021 0.000 1.085 18 E HN 0.485 nan 8.360 nan 0.000 0.398 19 L N 2.968 124.274 121.223 0.138 0.000 2.461 19 L HA 0.269 4.609 4.340 -0.000 0.000 0.272 19 L C 0.177 177.169 176.870 0.204 0.000 1.197 19 L CA -0.407 54.563 54.840 0.217 0.000 0.836 19 L CB 0.301 42.491 42.059 0.218 0.000 1.105 19 L HN 0.321 nan 8.230 nan 0.000 0.477 20 V N -1.896 118.169 119.914 0.251 0.000 2.960 20 V HA 0.521 4.641 4.120 -0.000 0.000 0.315 20 V C -0.661 175.578 176.094 0.240 0.000 1.087 20 V CA -1.138 61.295 62.300 0.223 0.000 0.982 20 V CB 1.970 33.931 31.823 0.231 0.000 1.039 20 V HN 0.528 nan 8.190 nan 0.000 0.437 21 D N 2.863 123.402 120.400 0.232 0.000 2.382 21 D HA 0.393 5.033 4.640 -0.000 0.000 0.245 21 D C -2.471 173.986 176.300 0.262 0.000 1.120 21 D CA -1.041 53.094 54.000 0.225 0.000 0.890 21 D CB 1.131 42.046 40.800 0.191 0.000 1.201 21 D HN 0.502 nan 8.370 nan 0.000 0.433 22 P HA 0.077 nan 4.420 nan 0.000 0.270 22 P C -1.833 175.432 177.300 -0.058 0.000 1.223 22 P CA -0.906 62.233 63.100 0.065 0.000 0.785 22 P CB 0.195 31.875 31.700 -0.034 0.000 0.923 23 P HA 0.024 nan 4.420 nan 0.000 0.249 23 P C -0.320 176.857 177.300 -0.205 0.000 1.241 23 P CA 0.408 63.319 63.100 -0.315 0.000 0.781 23 P CB -0.006 31.407 31.700 -0.479 0.000 1.088 24 F N -0.073 119.985 119.950 0.179 0.000 2.378 24 F HA 0.286 4.813 4.527 0.000 0.000 0.319 24 F C 1.074 176.956 175.800 0.137 0.000 1.155 24 F CA -0.595 57.498 58.000 0.155 0.000 1.157 24 F CB 0.611 39.687 39.000 0.126 0.000 1.252 24 F HN -0.358 nan 8.300 nan 0.000 0.550 25 V N 0.536 120.622 119.914 0.286 0.000 2.709 25 V HA 0.197 4.317 4.120 -0.000 0.000 0.308 25 V C -0.139 176.068 176.094 0.189 0.000 1.062 25 V CA -1.091 61.301 62.300 0.153 0.000 0.901 25 V CB 1.591 33.434 31.823 0.034 0.000 1.003 25 V HN 0.805 nan 8.190 nan 0.000 0.425 26 H N 2.827 122.033 119.070 0.226 0.000 2.836 26 H HA 0.449 5.005 4.556 -0.000 0.000 0.368 26 H C 0.258 175.775 175.328 0.315 0.000 1.164 26 H CA 0.027 56.213 56.048 0.231 0.000 1.425 26 H CB 0.894 30.790 29.762 0.223 0.000 1.414 26 H HN 0.806 nan 8.280 nan 0.000 0.614 27 A N 3.506 126.569 122.820 0.405 0.000 2.540 27 A HA 0.154 4.474 4.320 -0.000 0.000 0.239 27 A C 0.156 177.997 177.584 0.428 0.000 1.061 27 A CA 0.529 52.735 52.037 0.282 0.000 0.758 27 A CB -0.360 18.739 19.000 0.166 0.000 0.991 27 A HN 1.048 nan 8.150 nan 0.000 0.502 28 H N -0.378 118.787 119.070 0.158 0.000 2.932 28 H HA 0.657 5.213 4.556 -0.000 0.000 0.307 28 H C -1.254 174.149 175.328 0.125 0.000 1.391 28 H CA -0.172 55.979 56.048 0.172 0.000 1.130 28 H CB 0.813 30.652 29.762 0.130 0.000 1.836 28 H HN 0.641 nan 8.280 nan 0.000 0.522 29 S N -0.247 115.579 115.700 0.210 0.000 2.454 29 S HA 0.180 4.650 4.470 -0.000 0.000 0.306 29 S C 0.739 175.497 174.600 0.264 0.000 1.100 29 S CA -0.468 57.794 58.200 0.104 0.000 1.087 29 S CB 1.714 64.962 63.200 0.080 0.000 1.019 29 S HN 0.657 nan 8.310 nan 0.000 0.480 30 Q N 2.193 122.037 119.800 0.073 0.000 2.046 30 Q HA 0.037 4.377 4.340 -0.000 0.000 0.200 30 Q C 0.103 176.243 176.000 0.234 0.000 0.975 30 Q CA 1.061 56.924 55.803 0.100 0.000 0.836 30 Q CB 0.034 28.645 28.738 -0.212 0.000 0.896 30 Q HN 0.564 nan 8.270 nan 0.000 0.428 31 V N 1.635 121.591 119.914 0.070 0.000 2.406 31 V HA 0.294 4.414 4.120 -0.000 0.000 0.272 31 V C -0.101 175.902 176.094 -0.152 0.000 1.043 31 V CA -0.676 61.622 62.300 -0.003 0.000 0.915 31 V CB 0.893 32.690 31.823 -0.043 0.000 0.988 31 V HN 0.247 nan 8.190 nan 0.000 0.466 32 A N 4.941 127.500 122.820 -0.434 0.000 2.546 32 A HA 0.227 4.547 4.320 -0.000 0.000 0.243 32 A C 0.345 177.760 177.584 -0.282 0.000 1.063 32 A CA -0.029 51.579 52.037 -0.716 0.000 0.757 32 A CB -0.101 18.490 19.000 -0.682 0.000 0.991 32 A HN 0.880 nan 8.150 nan 0.000 0.503 33 E N 1.748 121.824 120.200 -0.206 0.000 2.055 33 E HA 0.497 4.847 4.350 -0.000 0.000 0.274 33 E C 0.614 177.163 176.600 -0.085 0.000 0.949 33 E CA 0.436 56.772 56.400 -0.106 0.000 0.775 33 E CB 0.916 30.576 29.700 -0.066 0.000 1.097 33 E HN 1.340 nan 8.360 nan 0.000 0.404 34 G N 2.227 110.985 108.800 -0.071 0.000 2.660 34 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.247 34 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.247 34 G C 0.261 175.133 174.900 -0.047 0.000 1.328 34 G CA -0.789 44.281 45.100 -0.050 0.000 0.884 34 G HN 0.692 nan 8.290 nan 0.000 0.531 35 G N -0.274 108.509 108.800 -0.028 0.000 2.563 35 G HA2 0.665 4.625 3.960 -0.000 0.000 0.283 35 G HA3 0.665 4.625 3.960 -0.000 0.000 0.283 35 G C -2.178 172.721 174.900 -0.001 0.000 1.309 35 G CA -0.322 44.770 45.100 -0.014 0.000 1.022 35 G HN 0.691 nan 8.290 nan 0.000 0.501 36 P HA 0.159 nan 4.420 nan 0.000 0.264 36 P C -0.454 176.886 177.300 0.065 0.000 1.183 36 P CA 0.578 63.715 63.100 0.062 0.000 0.763 36 P CB 0.501 32.265 31.700 0.106 0.000 0.807 37 K N 1.039 121.485 120.400 0.077 0.000 2.443 37 K HA 0.538 4.858 4.320 -0.000 0.000 0.251 37 K C -1.174 175.470 176.600 0.073 0.000 0.972 37 K CA -1.129 55.185 56.287 0.045 0.000 0.833 37 K CB 2.051 34.559 32.500 0.012 0.000 1.317 37 K HN -0.000 nan 8.250 nan 0.000 0.441 38 V N 2.669 122.584 119.914 0.003 0.000 2.334 38 V HA 0.131 4.251 4.120 -0.000 0.000 0.267 38 V C -0.371 175.678 176.094 -0.076 0.000 1.040 38 V CA -0.730 61.559 62.300 -0.017 0.000 0.866 38 V CB 1.047 32.812 31.823 -0.096 0.000 1.019 38 V HN 0.420 nan 8.190 nan 0.000 0.468 39 V N 5.389 125.249 119.914 -0.089 0.000 2.432 39 V HA 0.298 4.418 4.120 -0.000 0.000 0.271 39 V C 0.320 176.201 176.094 -0.356 0.000 1.046 39 V CA -0.559 61.606 62.300 -0.224 0.000 0.945 39 V CB 0.945 32.678 31.823 -0.148 0.000 0.992 39 V HN 0.858 nan 8.190 nan 0.000 0.471 40 E N 4.544 124.464 120.200 -0.467 0.000 2.156 40 E HA 0.614 4.964 4.350 -0.000 0.000 0.279 40 E C -1.318 174.910 176.600 -0.620 0.000 0.965 40 E CA -0.225 55.942 56.400 -0.389 0.000 0.789 40 E CB 1.508 31.075 29.700 -0.220 0.000 1.098 40 E HN 0.554 nan 8.360 nan 0.000 0.397 41 F N 0.473 120.386 119.950 -0.061 0.000 2.577 41 F HA 0.477 5.004 4.527 -0.000 0.000 0.318 41 F C 0.211 175.999 175.800 -0.020 0.000 1.065 41 F CA -0.761 57.211 58.000 -0.048 0.000 0.929 41 F CB 2.448 41.423 39.000 -0.041 0.000 1.237 41 F HN 0.150 nan 8.300 nan 0.000 0.468 42 T N 3.289 117.958 114.554 0.192 0.000 2.921 42 T HA 0.643 4.993 4.350 -0.000 0.000 0.297 42 T C -0.770 174.005 174.700 0.126 0.000 1.013 42 T CA -0.635 61.539 62.100 0.123 0.000 0.990 42 T CB 1.184 70.097 68.868 0.074 0.000 1.023 42 T HN 0.415 nan 8.240 nan 0.000 0.447 43 M N 2.902 122.572 119.600 0.116 0.000 2.326 43 M HA 0.494 4.974 4.480 -0.000 0.000 0.292 43 M C -1.169 175.209 176.300 0.130 0.000 1.081 43 M CA -0.974 54.403 55.300 0.127 0.000 0.919 43 M CB 2.587 35.266 32.600 0.132 0.000 1.634 43 M HN 0.236 nan 8.290 nan 0.000 0.451 44 V N 4.274 124.255 119.914 0.112 0.000 2.394 44 V HA 0.452 4.572 4.120 -0.000 0.000 0.282 44 V C -0.024 176.107 176.094 0.062 0.000 1.031 44 V CA -0.600 61.748 62.300 0.081 0.000 0.881 44 V CB 1.710 33.568 31.823 0.058 0.000 0.982 44 V HN 0.692 nan 8.190 nan 0.000 0.451 45 I N 4.885 125.461 120.570 0.011 0.000 2.416 45 I HA 0.298 4.468 4.170 -0.000 0.000 0.288 45 I C 0.165 176.213 176.117 -0.116 0.000 1.051 45 I CA 0.019 61.246 61.300 -0.123 0.000 1.375 45 I CB 0.597 38.431 38.000 -0.277 0.000 1.407 45 I HN 0.503 nan 8.210 nan 0.000 0.516 46 E N 6.391 126.512 120.200 -0.131 0.000 2.191 46 E HA 0.322 4.672 4.350 -0.000 0.000 0.263 46 E C -0.994 175.540 176.600 -0.109 0.000 0.881 46 E CA -0.577 55.774 56.400 -0.082 0.000 0.757 46 E CB 1.782 31.463 29.700 -0.032 0.000 1.147 46 E HN 0.489 nan 8.360 nan 0.000 0.414 47 E N 2.974 123.132 120.200 -0.069 0.000 2.152 47 E HA 0.241 4.591 4.350 -0.000 0.000 0.285 47 E C -0.184 176.415 176.600 -0.002 0.000 1.043 47 E CA -0.222 56.154 56.400 -0.040 0.000 0.839 47 E CB 0.900 30.613 29.700 0.021 0.000 1.069 47 E HN 0.310 nan 8.360 nan 0.000 0.399 48 K N 1.726 122.120 120.400 -0.010 0.000 2.551 48 K HA 0.435 4.755 4.320 -0.000 0.000 0.269 48 K C -1.014 175.552 176.600 -0.057 0.000 0.949 48 K CA -1.111 55.170 56.287 -0.011 0.000 0.849 48 K CB 1.663 34.148 32.500 -0.026 0.000 1.411 48 K HN 0.052 nan 8.250 nan 0.000 0.432 49 K N 2.284 122.626 120.400 -0.097 0.000 2.276 49 K HA 0.372 4.692 4.320 -0.000 0.000 0.283 49 K C -0.006 176.490 176.600 -0.173 0.000 1.044 49 K CA -0.466 55.683 56.287 -0.231 0.000 0.944 49 K CB 0.521 32.871 32.500 -0.250 0.000 1.012 49 K HN 0.611 nan 8.250 nan 0.000 0.472 50 I N -1.405 119.039 120.570 -0.211 0.000 2.828 50 I HA 0.479 4.649 4.170 -0.000 0.000 0.302 50 I C -0.738 175.250 176.117 -0.214 0.000 1.101 50 I CA -1.368 59.829 61.300 -0.172 0.000 1.031 50 I CB 1.928 39.840 38.000 -0.147 0.000 1.231 50 I HN 0.103 nan 8.210 nan 0.000 0.427 51 V N 5.219 125.033 119.914 -0.166 0.000 2.394 51 V HA 0.290 4.410 4.120 -0.000 0.000 0.282 51 V C 0.942 176.927 176.094 -0.182 0.000 1.031 51 V CA -0.401 61.796 62.300 -0.172 0.000 0.881 51 V CB 1.442 33.200 31.823 -0.110 0.000 0.982 51 V HN 0.802 nan 8.190 nan 0.000 0.451 52 I N 0.522 120.937 120.570 -0.259 0.000 3.956 52 I HA 0.443 4.613 4.170 -0.000 0.000 0.333 52 I C 0.029 176.069 176.117 -0.129 0.000 1.302 52 I CA -0.077 61.080 61.300 -0.238 0.000 1.122 52 I CB 0.338 38.065 38.000 -0.456 0.000 1.013 52 I HN 0.668 nan 8.210 nan 0.000 0.405 53 D N -1.404 118.940 120.400 -0.092 0.000 2.665 53 D HA 0.167 4.807 4.640 -0.000 0.000 0.287 53 D C -0.197 176.098 176.300 -0.009 0.000 1.266 53 D CA -0.572 53.422 54.000 -0.010 0.000 0.830 53 D CB 0.662 41.507 40.800 0.075 0.000 1.356 53 D HN -0.229 nan 8.370 nan 0.000 0.437 54 D N -0.243 120.162 120.400 0.010 0.000 2.218 54 D HA 0.012 4.652 4.640 -0.000 0.000 0.204 54 D C 1.855 178.164 176.300 0.015 0.000 0.976 54 D CA 1.733 55.738 54.000 0.008 0.000 0.853 54 D CB -0.308 40.499 40.800 0.012 0.000 0.939 54 D HN 0.523 nan 8.370 nan 0.000 0.481 55 A N -0.329 122.512 122.820 0.035 0.000 2.066 55 A HA 0.302 4.622 4.320 -0.000 0.000 0.218 55 A C 1.868 179.470 177.584 0.029 0.000 1.157 55 A CA 1.512 53.576 52.037 0.046 0.000 0.670 55 A CB -0.188 18.867 19.000 0.092 0.000 0.804 55 A HN 0.298 nan 8.150 nan 0.000 0.453 56 G N -2.064 106.740 108.800 0.006 0.000 2.154 56 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.186 56 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.186 56 G C 0.249 175.123 174.900 -0.043 0.000 1.000 56 G CA 0.103 45.190 45.100 -0.021 0.000 0.664 56 G HN 0.564 nan 8.290 nan 0.000 0.513 57 T N 1.504 116.028 114.554 -0.050 0.000 2.908 57 T HA 0.364 4.714 4.350 -0.000 0.000 0.301 57 T C 0.389 174.960 174.700 -0.216 0.000 1.019 57 T CA 0.691 62.721 62.100 -0.118 0.000 1.152 57 T CB 1.208 69.927 68.868 -0.249 0.000 0.966 57 T HN 0.429 nan 8.240 nan 0.000 0.540 58 E N 1.310 121.396 120.200 -0.189 0.000 2.212 58 E HA 0.641 4.991 4.350 -0.000 0.000 0.270 58 E C -0.961 175.466 176.600 -0.288 0.000 0.956 58 E CA -0.835 55.425 56.400 -0.233 0.000 0.825 58 E CB 1.905 31.500 29.700 -0.175 0.000 1.167 58 E HN 0.241 nan 8.360 nan 0.000 0.400 59 V N 2.314 122.007 119.914 -0.368 0.000 2.808 59 V HA 0.115 4.235 4.120 -0.000 0.000 0.308 59 V C -0.912 174.985 176.094 -0.328 0.000 1.099 59 V CA -0.781 61.299 62.300 -0.367 0.000 0.920 59 V CB 2.023 33.438 31.823 -0.680 0.000 1.014 59 V HN 0.694 nan 8.190 nan 0.000 0.425 60 H N 3.713 122.718 119.070 -0.108 0.000 3.008 60 H HA 0.481 5.037 4.556 -0.000 0.000 0.268 60 H C 0.443 175.693 175.328 -0.131 0.000 1.323 60 H CA 0.232 56.232 56.048 -0.080 0.000 1.401 60 H CB 1.077 30.828 29.762 -0.020 0.000 1.556 60 H HN 0.791 nan 8.280 nan 0.000 0.502 61 A N 3.851 126.622 122.820 -0.081 0.000 2.332 61 A HA 0.416 4.736 4.320 -0.000 0.000 0.258 61 A C 0.409 177.933 177.584 -0.101 0.000 1.087 61 A CA -0.328 51.663 52.037 -0.076 0.000 0.802 61 A CB 0.502 19.468 19.000 -0.057 0.000 1.042 61 A HN 0.703 nan 8.150 nan 0.000 0.489 62 M N 1.823 121.335 119.600 -0.146 0.000 2.046 62 M HA 0.478 4.958 4.480 -0.000 0.000 0.309 62 M C -0.308 175.836 176.300 -0.260 0.000 0.935 62 M CA 0.009 55.164 55.300 -0.241 0.000 0.915 62 M CB 1.679 34.113 32.600 -0.276 0.000 1.474 62 M HN 0.752 nan 8.290 nan 0.000 0.415 63 A N 3.288 125.963 122.820 -0.241 0.000 2.319 63 A HA 0.790 5.110 4.320 -0.000 0.000 0.310 63 A C -1.044 176.460 177.584 -0.133 0.000 1.152 63 A CA -0.525 51.421 52.037 -0.152 0.000 0.783 63 A CB 0.602 19.578 19.000 -0.041 0.000 1.184 63 A HN 0.667 nan 8.150 nan 0.000 0.474 64 F N 2.187 122.137 119.950 -0.001 0.000 2.504 64 F HA 0.189 4.716 4.527 -0.000 0.000 0.369 64 F C 1.427 177.258 175.800 0.051 0.000 1.082 64 F CA 1.113 59.132 58.000 0.032 0.000 1.216 64 F CB 0.326 39.404 39.000 0.130 0.000 1.108 64 F HN 0.846 nan 8.300 nan 0.000 0.554 65 N N 2.005 120.841 118.700 0.225 0.000 2.753 65 N HA -0.221 4.519 4.740 -0.000 0.000 0.251 65 N C 0.991 176.567 175.510 0.110 0.000 1.097 65 N CA 1.346 54.490 53.050 0.157 0.000 0.786 65 N CB -1.096 37.498 38.487 0.178 0.000 1.137 65 N HN 1.122 nan 8.380 nan 0.000 0.566 66 G N -2.469 106.377 108.800 0.076 0.000 2.162 66 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 66 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 66 G C 0.148 175.079 174.900 0.051 0.000 0.976 66 G CA 1.498 46.624 45.100 0.044 0.000 0.655 66 G HN 1.377 nan 8.290 nan 0.000 0.533 67 T N -2.849 111.754 114.554 0.082 0.000 2.924 67 T HA 0.735 5.085 4.350 -0.000 0.000 0.291 67 T C -0.678 174.068 174.700 0.077 0.000 1.045 67 T CA -0.535 61.611 62.100 0.075 0.000 1.015 67 T CB 3.058 71.982 68.868 0.093 0.000 1.103 67 T HN 0.832 nan 8.240 nan 0.000 0.496 68 V N 3.776 123.721 119.914 0.052 0.000 2.409 68 V HA 0.484 4.604 4.120 -0.000 0.000 0.290 68 V C -2.086 174.002 176.094 -0.010 0.000 1.017 68 V CA -1.810 60.516 62.300 0.042 0.000 0.841 68 V CB 1.537 33.409 31.823 0.082 0.000 1.003 68 V HN 0.856 nan 8.190 nan 0.000 0.426 69 P HA 0.236 nan 4.420 nan 0.000 0.277 69 P C 0.321 177.683 177.300 0.104 0.000 1.276 69 P CA -0.004 63.092 63.100 -0.007 0.000 0.788 69 P CB 1.020 32.667 31.700 -0.087 0.000 1.114 70 G N 0.257 109.156 108.800 0.165 0.000 2.636 70 G HA2 0.320 4.280 3.960 -0.000 0.000 0.246 70 G HA3 0.320 4.280 3.960 -0.000 0.000 0.246 70 G C -2.260 172.809 174.900 0.282 0.000 1.216 70 G CA -1.007 44.267 45.100 0.291 0.000 0.854 70 G HN 0.429 nan 8.290 nan 0.000 0.572 71 P HA 0.126 nan 4.420 nan 0.000 0.272 71 P C -0.525 176.890 177.300 0.192 0.000 1.230 71 P CA -0.548 62.706 63.100 0.257 0.000 0.788 71 P CB 1.215 33.043 31.700 0.214 0.000 0.949 72 L N 2.494 123.777 121.223 0.100 0.000 2.281 72 L HA 0.301 4.641 4.340 -0.000 0.000 0.285 72 L C 0.203 177.046 176.870 -0.045 0.000 1.074 72 L CA 0.036 54.797 54.840 -0.132 0.000 0.817 72 L CB -0.127 41.758 42.059 -0.290 0.000 1.168 72 L HN 0.298 nan 8.230 nan 0.000 0.434 73 M N 5.029 124.555 119.600 -0.123 0.000 2.238 73 M HA 0.460 4.940 4.480 -0.000 0.000 0.350 73 M C -0.985 175.273 176.300 -0.070 0.000 1.138 73 M CA -0.606 54.535 55.300 -0.265 0.000 1.040 73 M CB 1.701 33.779 32.600 -0.871 0.000 1.639 73 M HN 0.277 nan 8.290 nan 0.000 0.451 74 V N 4.564 124.615 119.914 0.228 0.000 2.448 74 V HA 0.723 4.843 4.120 -0.000 0.000 0.295 74 V C -0.236 175.987 176.094 0.214 0.000 1.025 74 V CA -0.690 61.624 62.300 0.024 0.000 0.859 74 V CB 1.640 33.229 31.823 -0.391 0.000 0.988 74 V HN 0.760 nan 8.190 nan 0.000 0.431 75 V N 1.942 121.891 119.914 0.059 0.000 3.156 75 V HA 0.747 4.867 4.120 -0.000 0.000 0.310 75 V C -1.074 174.970 176.094 -0.084 0.000 1.234 75 V CA -0.856 61.495 62.300 0.086 0.000 1.065 75 V CB 2.297 34.170 31.823 0.083 0.000 1.088 75 V HN 0.827 nan 8.190 nan 0.000 0.451 76 H N -0.418 118.692 119.070 0.067 0.000 2.670 76 H HA 0.563 5.119 4.556 -0.000 0.000 0.361 76 H C -0.272 175.073 175.328 0.028 0.000 1.169 76 H CA -0.328 55.757 56.048 0.061 0.000 1.198 76 H CB 1.418 31.212 29.762 0.055 0.000 1.700 76 H HN 0.905 nan 8.280 nan 0.000 0.542 77 Q N 1.173 121.071 119.800 0.163 0.000 2.283 77 Q HA -0.092 4.248 4.340 -0.000 0.000 0.301 77 Q C -0.384 175.632 176.000 0.027 0.000 1.063 77 Q CA 0.662 56.513 55.803 0.081 0.000 0.952 77 Q CB 0.170 28.966 28.738 0.097 0.000 1.166 77 Q HN 0.720 nan 8.270 nan 0.000 0.381 78 D N 1.645 122.010 120.400 -0.058 0.000 3.070 78 D HA -0.164 4.476 4.640 -0.000 0.000 0.210 78 D C -0.872 175.319 176.300 -0.182 0.000 1.103 78 D CA 1.055 54.975 54.000 -0.133 0.000 0.980 78 D CB -0.536 40.232 40.800 -0.052 0.000 1.100 78 D HN 0.576 nan 8.370 nan 0.000 0.423 79 D N -1.044 119.275 120.400 -0.135 0.000 2.423 79 D HA 0.368 5.008 4.640 -0.000 0.000 0.255 79 D C 0.204 176.331 176.300 -0.288 0.000 1.174 79 D CA 0.046 54.009 54.000 -0.061 0.000 1.008 79 D CB 0.380 41.189 40.800 0.016 0.000 1.101 79 D HN -0.034 nan 8.370 nan 0.000 0.516 80 Y N 0.034 120.238 120.300 -0.161 0.000 2.393 80 Y HA 0.406 4.956 4.550 0.000 0.000 0.341 80 Y C -0.017 175.679 175.900 -0.341 0.000 0.988 80 Y CA -0.776 57.161 58.100 -0.272 0.000 1.078 80 Y CB 1.405 39.750 38.460 -0.192 0.000 1.203 80 Y HN 0.087 nan 8.280 nan 0.000 0.453 81 L N 3.711 124.615 121.223 -0.532 0.000 2.265 81 L HA 0.472 4.812 4.340 -0.000 0.000 0.289 81 L C -0.562 176.097 176.870 -0.351 0.000 1.033 81 L CA -0.387 54.179 54.840 -0.455 0.000 0.814 81 L CB 0.881 42.429 42.059 -0.851 0.000 1.203 81 L HN 0.721 nan 8.230 nan 0.000 0.423 82 E N 5.850 125.988 120.200 -0.103 0.000 2.102 82 E HA 0.292 4.642 4.350 -0.000 0.000 0.263 82 E C -1.558 175.070 176.600 0.046 0.000 0.894 82 E CA -0.550 55.822 56.400 -0.048 0.000 0.746 82 E CB 1.308 30.976 29.700 -0.054 0.000 1.129 82 E HN 0.556 nan 8.360 nan 0.000 0.416 83 L N 4.477 125.745 121.223 0.076 0.000 2.282 83 L HA 0.451 4.791 4.340 -0.000 0.000 0.288 83 L C -0.792 176.146 176.870 0.113 0.000 1.033 83 L CA -0.308 54.619 54.840 0.145 0.000 0.807 83 L CB 1.734 43.916 42.059 0.206 0.000 1.209 83 L HN 0.555 nan 8.230 nan 0.000 0.423 84 T N 6.013 120.629 114.554 0.103 0.000 2.753 84 T HA 0.342 4.692 4.350 -0.000 0.000 0.297 84 T C -0.313 174.446 174.700 0.098 0.000 0.981 84 T CA -0.244 61.905 62.100 0.082 0.000 0.956 84 T CB 0.900 69.803 68.868 0.058 0.000 0.936 84 T HN 0.322 nan 8.240 nan 0.000 0.463 85 L N 5.832 127.119 121.223 0.106 0.000 2.296 85 L HA 0.641 4.981 4.340 -0.000 0.000 0.286 85 L C -0.972 175.963 176.870 0.108 0.000 1.023 85 L CA -0.496 54.418 54.840 0.124 0.000 0.812 85 L CB 0.654 42.804 42.059 0.152 0.000 1.223 85 L HN 0.588 nan 8.230 nan 0.000 0.421 86 I N 4.579 125.211 120.570 0.102 0.000 2.406 86 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 86 I C -0.502 175.660 176.117 0.076 0.000 0.999 86 I CA -0.617 60.732 61.300 0.081 0.000 1.124 86 I CB 1.723 39.762 38.000 0.066 0.000 1.289 86 I HN 0.544 nan 8.210 nan 0.000 0.441 87 N N 8.303 127.050 118.700 0.078 0.000 2.621 87 N HA 0.412 5.152 4.740 -0.000 0.000 0.237 87 N C -2.740 172.811 175.510 0.069 0.000 0.997 87 N CA -2.197 50.906 53.050 0.087 0.000 0.918 87 N CB 1.142 39.710 38.487 0.135 0.000 1.122 87 N HN 0.134 nan 8.380 nan 0.000 0.510 88 P HA 0.012 nan 4.420 nan 0.000 0.267 88 P C 0.566 177.893 177.300 0.045 0.000 1.200 88 P CA 0.096 63.221 63.100 0.043 0.000 0.772 88 P CB 0.488 32.208 31.700 0.033 0.000 0.855 89 E N 0.615 120.837 120.200 0.036 0.000 2.409 89 E HA -0.154 4.196 4.350 -0.000 0.000 0.198 89 E C 0.761 177.380 176.600 0.032 0.000 1.024 89 E CA 1.375 57.794 56.400 0.032 0.000 0.861 89 E CB -0.850 28.866 29.700 0.026 0.000 0.788 89 E HN 0.483 nan 8.360 nan 0.000 0.521 90 T N -1.599 112.974 114.554 0.032 0.000 3.055 90 T HA -0.002 4.348 4.350 -0.000 0.000 0.265 90 T C 0.836 175.559 174.700 0.038 0.000 1.111 90 T CA -0.057 62.062 62.100 0.031 0.000 1.118 90 T CB -0.171 68.714 68.868 0.028 0.000 0.909 90 T HN -0.041 nan 8.240 nan 0.000 0.501 91 N N 2.042 120.771 118.700 0.049 0.000 2.381 91 N HA 0.280 5.020 4.740 -0.000 0.000 0.254 91 N C 1.358 176.903 175.510 0.057 0.000 1.264 91 N CA 0.526 53.617 53.050 0.069 0.000 0.942 91 N CB 1.402 39.958 38.487 0.115 0.000 1.190 91 N HN 0.478 nan 8.380 nan 0.000 0.495 92 T N -2.962 111.626 114.554 0.057 0.000 2.959 92 T HA 0.350 4.700 4.350 -0.000 0.000 0.254 92 T C 0.680 175.376 174.700 -0.007 0.000 1.003 92 T CA 0.022 62.138 62.100 0.026 0.000 0.950 92 T CB 0.039 68.923 68.868 0.026 0.000 1.090 92 T HN 0.187 nan 8.240 nan 0.000 0.503 93 L N 1.666 122.866 121.223 -0.039 0.000 2.322 93 L HA 0.622 4.962 4.340 -0.000 0.000 0.269 93 L C 0.185 176.816 176.870 -0.399 0.000 1.012 93 L CA -1.408 53.307 54.840 -0.208 0.000 0.815 93 L CB 1.875 43.764 42.059 -0.283 0.000 1.295 93 L HN 0.171 nan 8.230 nan 0.000 0.438 94 M N 1.939 121.326 119.600 -0.355 0.000 2.235 94 M HA 0.319 4.799 4.480 -0.000 0.000 0.351 94 M C -1.164 174.853 176.300 -0.472 0.000 1.178 94 M CA 0.289 55.431 55.300 -0.265 0.000 1.143 94 M CB 0.397 32.929 32.600 -0.113 0.000 1.530 94 M HN 0.533 nan 8.290 nan 0.000 0.461 95 H N 3.002 122.079 119.070 0.012 0.000 2.946 95 H HA 0.608 5.164 4.556 -0.000 0.000 0.365 95 H C -0.932 174.425 175.328 0.047 0.000 1.197 95 H CA -0.644 55.406 56.048 0.004 0.000 1.131 95 H CB 1.926 31.655 29.762 -0.055 0.000 1.849 95 H HN 0.806 nan 8.280 nan 0.000 0.555 96 N N 0.426 119.255 118.700 0.215 0.000 3.344 96 N HA 0.400 5.140 4.740 -0.000 0.000 0.296 96 N C -1.634 174.015 175.510 0.232 0.000 1.571 96 N CA -0.691 52.469 53.050 0.184 0.000 0.844 96 N CB 1.683 40.246 38.487 0.127 0.000 1.718 96 N HN 0.450 nan 8.380 nan 0.000 0.589 97 I N -0.313 120.349 120.570 0.154 0.000 2.644 97 I HA 0.432 4.602 4.170 -0.000 0.000 0.291 97 I C -1.944 174.140 176.117 -0.055 0.000 1.180 97 I CA -0.578 60.756 61.300 0.058 0.000 1.040 97 I CB 1.903 39.840 38.000 -0.105 0.000 1.255 97 I HN 0.639 nan 8.210 nan 0.000 0.422 98 D N 6.994 127.272 120.400 -0.204 0.000 2.440 98 D HA 0.328 4.968 4.640 -0.000 0.000 0.239 98 D C -1.553 174.574 176.300 -0.290 0.000 1.084 98 D CA -0.084 53.790 54.000 -0.210 0.000 0.843 98 D CB 0.519 41.128 40.800 -0.318 0.000 1.097 98 D HN 0.234 nan 8.370 nan 0.000 0.531 99 F N 2.884 122.692 119.950 -0.236 0.000 2.391 99 F HA 0.251 4.778 4.527 -0.000 0.000 0.359 99 F C 1.866 177.560 175.800 -0.176 0.000 1.122 99 F CA -0.476 57.364 58.000 -0.266 0.000 1.120 99 F CB 1.123 39.782 39.000 -0.567 0.000 1.142 99 F HN 0.519 nan 8.300 nan 0.000 0.483 100 H N 1.952 121.028 119.070 0.011 0.000 2.518 100 H HA -0.096 4.460 4.556 -0.000 0.000 0.289 100 H C 1.852 177.108 175.328 -0.120 0.000 1.051 100 H CA 0.563 56.643 56.048 0.053 0.000 1.280 100 H CB 0.465 30.371 29.762 0.240 0.000 1.380 100 H HN 0.749 nan 8.280 nan 0.000 0.566 101 A N 1.008 123.621 122.820 -0.345 0.000 2.119 101 A HA 0.277 4.597 4.320 -0.000 0.000 0.216 101 A C 1.409 178.575 177.584 -0.697 0.000 1.152 101 A CA 0.483 51.850 52.037 -1.116 0.000 0.708 101 A CB 0.012 18.427 19.000 -0.976 0.000 0.805 101 A HN 0.311 nan 8.150 nan 0.000 0.460 102 A N -0.690 121.684 122.820 -0.743 0.000 2.279 102 A HA 0.598 4.918 4.320 -0.000 0.000 0.303 102 A C -0.002 177.383 177.584 -0.332 0.000 1.108 102 A CA -0.115 51.443 52.037 -0.799 0.000 0.830 102 A CB 0.343 18.533 19.000 -1.349 0.000 1.106 102 A HN 0.154 nan 8.150 nan 0.000 0.493 103 T N 0.719 115.151 114.554 -0.204 0.000 2.791 103 T HA 0.672 5.022 4.350 -0.000 0.000 0.288 103 T C 0.089 174.752 174.700 -0.061 0.000 0.999 103 T CA 0.596 62.638 62.100 -0.096 0.000 0.952 103 T CB 0.875 69.713 68.868 -0.049 0.000 0.938 103 T HN 2.143 nan 8.240 nan 0.000 0.444 104 G N 1.960 110.732 108.800 -0.047 0.000 2.539 104 G HA2 0.421 4.381 3.960 -0.000 0.000 0.686 104 G HA3 0.421 4.381 3.960 -0.000 0.000 0.686 104 G C 0.139 175.029 174.900 -0.016 0.000 1.258 104 G CA -0.337 44.751 45.100 -0.020 0.000 0.846 104 G HN 1.701 nan 8.290 nan 0.000 0.647 105 A N -0.296 122.525 122.820 0.002 0.000 2.462 105 A HA 0.099 4.419 4.320 -0.000 0.000 0.294 105 A C 1.497 179.089 177.584 0.014 0.000 1.461 105 A CA 1.755 53.799 52.037 0.013 0.000 0.765 105 A CB -1.837 17.176 19.000 0.021 0.000 1.071 105 A HN 2.534 nan 8.150 nan 0.000 0.401 106 L N -3.564 117.665 121.223 0.010 0.000 3.717 106 L HA -0.271 4.069 4.340 -0.000 0.000 0.414 106 L C 1.550 178.424 176.870 0.007 0.000 1.228 106 L CA 0.737 55.588 54.840 0.018 0.000 0.918 106 L CB -2.073 40.008 42.059 0.036 0.000 1.865 106 L HN 2.350 nan 8.230 nan 0.000 0.922 107 G N -1.650 107.137 108.800 -0.021 0.000 2.148 107 G HA2 0.043 4.003 3.960 -0.000 0.000 0.254 107 G HA3 0.043 4.003 3.960 -0.000 0.000 0.254 107 G C 1.131 176.009 174.900 -0.036 0.000 0.981 107 G CA 0.685 45.754 45.100 -0.053 0.000 0.670 107 G HN 1.871 nan 8.290 nan 0.000 0.528 108 G N -1.859 106.940 108.800 -0.003 0.000 2.218 108 G HA2 0.119 4.079 3.960 -0.000 0.000 0.216 108 G HA3 0.119 4.079 3.960 -0.000 0.000 0.216 108 G C 1.981 176.920 174.900 0.065 0.000 0.994 108 G CA 1.052 46.181 45.100 0.048 0.000 0.637 108 G HN 1.848 nan 8.290 nan 0.000 0.505 109 G N 0.872 109.699 108.800 0.045 0.000 2.442 109 G HA2 0.172 4.132 3.960 -0.000 0.000 0.219 109 G HA3 0.172 4.132 3.960 -0.000 0.000 0.219 109 G C 1.711 176.646 174.900 0.059 0.000 1.141 109 G CA 1.818 46.950 45.100 0.054 0.000 0.763 109 G HN 1.512 nan 8.290 nan 0.000 0.554 110 G N 0.013 108.842 108.800 0.048 0.000 2.598 110 G HA2 0.131 4.091 3.960 -0.000 0.000 0.215 110 G HA3 0.131 4.091 3.960 -0.000 0.000 0.215 110 G C 1.394 176.322 174.900 0.047 0.000 1.131 110 G CA 0.232 45.359 45.100 0.044 0.000 0.785 110 G HN 0.449 nan 8.290 nan 0.000 0.539 111 L N 0.495 121.750 121.223 0.055 0.000 2.766 111 L HA 0.199 4.539 4.340 -0.000 0.000 0.242 111 L C 1.726 178.637 176.870 0.069 0.000 1.136 111 L CA 0.725 55.599 54.840 0.057 0.000 0.933 111 L CB 0.643 42.737 42.059 0.058 0.000 1.241 111 L HN 0.219 nan 8.230 nan 0.000 0.522 112 T N -4.780 109.822 114.554 0.080 0.000 3.252 112 T HA 0.212 4.562 4.350 -0.000 0.000 0.286 112 T C 0.349 175.105 174.700 0.093 0.000 1.013 112 T CA -0.424 61.733 62.100 0.095 0.000 0.914 112 T CB -0.090 68.852 68.868 0.122 0.000 1.131 112 T HN 0.093 nan 8.240 nan 0.000 0.529 113 E N 2.484 122.728 120.200 0.074 0.000 2.159 113 E HA 0.323 4.673 4.350 -0.000 0.000 0.272 113 E C -0.480 176.156 176.600 0.060 0.000 1.138 113 E CA -0.380 56.060 56.400 0.066 0.000 0.915 113 E CB 0.157 29.885 29.700 0.047 0.000 1.028 113 E HN 0.567 nan 8.360 nan 0.000 0.423 114 I N 0.376 120.989 120.570 0.071 0.000 2.465 114 I HA 0.305 4.475 4.170 -0.000 0.000 0.291 114 I C -0.203 175.944 176.117 0.050 0.000 1.014 114 I CA -0.957 60.382 61.300 0.065 0.000 1.093 114 I CB 1.246 39.296 38.000 0.084 0.000 1.267 114 I HN 0.153 nan 8.210 nan 0.000 0.431 115 N N 5.269 123.988 118.700 0.032 0.000 2.408 115 N HA 0.435 5.175 4.740 -0.000 0.000 0.260 115 N C -2.517 173.014 175.510 0.034 0.000 1.242 115 N CA -1.384 51.675 53.050 0.015 0.000 0.959 115 N CB 0.380 38.871 38.487 0.007 0.000 1.201 115 N HN 0.427 nan 8.380 nan 0.000 0.511 116 P HA 0.021 nan 4.420 nan 0.000 0.264 116 P C 0.427 177.749 177.300 0.036 0.000 1.193 116 P CA 0.971 64.097 63.100 0.044 0.000 0.763 116 P CB 0.466 32.187 31.700 0.034 0.000 0.810 117 G N 1.541 110.366 108.800 0.041 0.000 2.175 117 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.244 117 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.244 117 G C -0.037 174.885 174.900 0.035 0.000 0.982 117 G CA -0.308 44.813 45.100 0.034 0.000 0.641 117 G HN 0.537 nan 8.290 nan 0.000 0.527 118 E N -0.095 120.131 120.200 0.043 0.000 2.281 118 E HA 0.678 5.028 4.350 -0.000 0.000 0.262 118 E C 0.018 176.650 176.600 0.054 0.000 0.933 118 E CA -0.804 55.623 56.400 0.044 0.000 0.809 118 E CB 1.617 31.343 29.700 0.043 0.000 1.242 118 E HN 0.477 nan 8.360 nan 0.000 0.418 119 K N -0.484 119.948 120.400 0.052 0.000 2.495 119 K HA 0.720 5.040 4.320 -0.000 0.000 0.268 119 K C -1.132 175.503 176.600 0.059 0.000 1.008 119 K CA -0.752 55.570 56.287 0.059 0.000 0.882 119 K CB 2.445 34.976 32.500 0.052 0.000 1.443 119 K HN 0.417 nan 8.250 nan 0.000 0.447 120 T N 0.463 115.057 114.554 0.067 0.000 2.885 120 T HA 0.548 4.898 4.350 -0.000 0.000 0.322 120 T C -1.956 172.786 174.700 0.070 0.000 1.387 120 T CA -0.676 61.463 62.100 0.065 0.000 1.041 120 T CB 1.105 70.018 68.868 0.075 0.000 1.287 120 T HN 0.468 nan 8.240 nan 0.000 0.491 121 I N 3.661 124.267 120.570 0.060 0.000 2.410 121 I HA 0.600 4.770 4.170 -0.000 0.000 0.286 121 I C -0.871 175.285 176.117 0.064 0.000 1.009 121 I CA -0.560 60.775 61.300 0.058 0.000 1.111 121 I CB 1.540 39.561 38.000 0.035 0.000 1.262 121 I HN 0.521 nan 8.210 nan 0.000 0.443 122 L N 7.143 128.417 121.223 0.085 0.000 2.329 122 L HA 0.700 5.040 4.340 -0.000 0.000 0.279 122 L C -0.538 176.378 176.870 0.076 0.000 1.014 122 L CA -0.243 54.655 54.840 0.097 0.000 0.814 122 L CB 1.244 43.391 42.059 0.148 0.000 1.257 122 L HN 0.640 nan 8.230 nan 0.000 0.424 123 R N 4.423 124.968 120.500 0.076 0.000 2.621 123 R HA 0.675 5.015 4.340 -0.000 0.000 0.292 123 R C -1.889 174.487 176.300 0.127 0.000 0.969 123 R CA -0.570 55.554 56.100 0.040 0.000 0.887 123 R CB 1.424 31.739 30.300 0.025 0.000 1.180 123 R HN 0.680 nan 8.270 nan 0.000 0.450 124 F N 0.482 120.395 119.950 -0.063 0.000 2.631 124 F HA 0.489 5.015 4.527 -0.000 0.000 0.308 124 F C -1.395 174.310 175.800 -0.158 0.000 1.097 124 F CA -1.208 56.731 58.000 -0.100 0.000 0.952 124 F CB 1.361 40.237 39.000 -0.206 0.000 1.307 124 F HN 0.294 nan 8.300 nan 0.000 0.450 125 K N 2.304 122.659 120.400 -0.074 0.000 2.276 125 K HA 0.670 4.990 4.320 -0.000 0.000 0.285 125 K C -0.342 176.153 176.600 -0.175 0.000 1.062 125 K CA -0.510 55.508 56.287 -0.448 0.000 0.918 125 K CB 1.182 33.420 32.500 -0.437 0.000 1.055 125 K HN 0.924 nan 8.250 nan 0.000 0.477 126 A N 4.001 126.637 122.820 -0.306 0.000 2.990 126 A HA 0.055 4.375 4.320 -0.000 0.000 0.282 126 A C 1.120 178.649 177.584 -0.092 0.000 1.688 126 A CA -0.268 51.702 52.037 -0.112 0.000 1.391 126 A CB -0.680 18.227 19.000 -0.154 0.000 1.112 126 A HN 0.929 nan 8.150 nan 0.000 0.588 127 T N -1.221 113.294 114.554 -0.065 0.000 3.035 127 T HA 0.040 4.390 4.350 -0.000 0.000 0.268 127 T C 0.647 175.358 174.700 0.019 0.000 1.109 127 T CA 0.980 63.057 62.100 -0.038 0.000 1.119 127 T CB -0.223 68.627 68.868 -0.030 0.000 0.900 127 T HN 0.531 nan 8.240 nan 0.000 0.503 128 K N 2.416 122.845 120.400 0.048 0.000 2.345 128 K HA 0.474 4.794 4.320 -0.000 0.000 0.255 128 K C -3.027 173.718 176.600 0.241 0.000 0.934 128 K CA -2.513 53.864 56.287 0.149 0.000 0.801 128 K CB 2.263 34.899 32.500 0.227 0.000 1.137 128 K HN 0.066 nan 8.250 nan 0.000 0.424 129 P HA 0.322 nan 4.420 nan 0.000 0.285 129 P C -0.250 177.058 177.300 0.013 0.000 1.259 129 P CA -0.011 63.229 63.100 0.234 0.000 0.794 129 P CB 1.558 33.422 31.700 0.273 0.000 0.940 130 G N 1.036 109.691 108.800 -0.243 0.000 2.369 130 G HA2 0.291 4.251 3.960 -0.000 0.000 0.293 130 G HA3 0.291 4.251 3.960 -0.000 0.000 0.293 130 G C -1.108 173.380 174.900 -0.687 0.000 1.301 130 G CA -0.336 44.005 45.100 -1.265 0.000 0.913 130 G HN 0.503 nan 8.290 nan 0.000 0.540 131 V N -2.082 117.359 119.914 -0.788 0.000 2.539 131 V HA 0.942 5.062 4.120 -0.000 0.000 0.292 131 V C -0.410 175.449 176.094 -0.392 0.000 1.045 131 V CA -0.945 61.166 62.300 -0.315 0.000 0.945 131 V CB 1.056 32.750 31.823 -0.215 0.000 0.993 131 V HN 0.841 nan 8.190 nan 0.000 0.464 132 F N 1.140 121.042 119.950 -0.080 0.000 2.601 132 F HA 0.664 5.191 4.527 0.000 0.000 0.309 132 F C 0.007 175.778 175.800 -0.047 0.000 1.089 132 F CA -1.009 56.987 58.000 -0.007 0.000 0.940 132 F CB 2.271 41.310 39.000 0.065 0.000 1.273 132 F HN 0.416 nan 8.300 nan 0.000 0.450 133 V N 2.165 122.142 119.914 0.105 0.000 2.834 133 V HA 0.255 4.375 4.120 -0.000 0.000 0.301 133 V C -0.964 174.977 176.094 -0.256 0.000 1.066 133 V CA -0.331 61.870 62.300 -0.165 0.000 1.052 133 V CB 1.227 32.896 31.823 -0.257 0.000 1.021 133 V HN 0.633 nan 8.190 nan 0.000 0.480 134 Y N 2.339 122.440 120.300 -0.331 0.000 2.492 134 Y HA 0.865 5.415 4.550 -0.000 0.000 0.346 134 Y C -0.706 174.999 175.900 -0.326 0.000 0.997 134 Y CA -1.502 56.276 58.100 -0.536 0.000 1.025 134 Y CB 1.306 39.234 38.460 -0.888 0.000 1.263 134 Y HN 0.865 nan 8.280 nan 0.000 0.454 135 H N 0.295 119.355 119.070 -0.017 0.000 3.037 135 H HA 0.511 5.067 4.556 -0.000 0.000 0.336 135 H C -1.454 174.023 175.328 0.249 0.000 1.323 135 H CA -1.519 54.623 56.048 0.157 0.000 1.159 135 H CB 0.762 30.538 29.762 0.024 0.000 1.882 135 H HN 1.134 nan 8.280 nan 0.000 0.535 136 C N 1.683 121.281 119.300 0.496 0.000 2.657 136 C HA 0.767 5.227 4.460 -0.000 0.000 0.404 136 C C 0.835 176.051 174.990 0.377 0.000 1.291 136 C CA 0.671 59.895 59.018 0.343 0.000 2.218 136 C CB -0.914 26.928 27.740 0.170 0.000 2.687 136 C HN 1.039 nan 8.230 nan 0.000 0.634 137 A N 6.239 129.211 122.820 0.254 0.000 3.474 137 A HA 0.424 4.744 4.320 -0.000 0.000 0.251 137 A C -2.693 174.987 177.584 0.161 0.000 1.062 137 A CA -0.545 51.638 52.037 0.244 0.000 0.945 137 A CB 0.229 19.392 19.000 0.271 0.000 1.296 137 A HN 0.794 nan 8.150 nan 0.000 0.592 138 P HA 0.322 nan 4.420 nan 0.000 0.276 138 P C -2.793 174.563 177.300 0.094 0.000 1.253 138 P CA -1.079 62.079 63.100 0.097 0.000 0.766 138 P CB 0.285 32.025 31.700 0.067 0.000 0.845 139 P HA -0.037 nan 4.420 nan 0.000 0.259 139 P C 1.215 178.549 177.300 0.058 0.000 1.163 139 P CA 1.636 64.776 63.100 0.066 0.000 0.760 139 P CB -0.223 31.506 31.700 0.049 0.000 0.762 140 G N 2.837 111.675 108.800 0.064 0.000 2.258 140 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.233 140 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.233 140 G C 0.464 175.416 174.900 0.088 0.000 1.006 140 G CA 0.275 45.407 45.100 0.054 0.000 0.620 140 G HN 0.539 nan 8.290 nan 0.000 0.511 141 M N 0.940 120.621 119.600 0.135 0.000 3.615 141 M HA 0.329 4.809 4.480 -0.000 0.000 0.484 141 M C 1.565 178.023 176.300 0.262 0.000 1.686 141 M CA -0.122 55.322 55.300 0.240 0.000 0.713 141 M CB 1.076 33.853 32.600 0.296 0.000 1.471 141 M HN 0.040 nan 8.290 nan 0.000 0.538 142 V N 1.747 121.771 119.914 0.182 0.000 2.231 142 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 142 V C -0.602 175.580 176.094 0.146 0.000 1.054 142 V CA 2.236 64.635 62.300 0.164 0.000 1.015 142 V CB -1.593 30.311 31.823 0.136 0.000 0.638 142 V HN 0.407 nan 8.190 nan 0.000 0.444 143 P HA -0.206 nan 4.420 nan 0.000 0.217 143 P C 1.480 178.879 177.300 0.164 0.000 1.150 143 P CA 1.779 64.928 63.100 0.082 0.000 0.832 143 P CB -0.207 31.510 31.700 0.027 0.000 0.787 144 W N 1.750 123.071 121.300 0.035 0.000 2.338 144 W HA -0.124 4.535 4.660 -0.000 0.000 0.304 144 W C 2.498 179.073 176.519 0.093 0.000 1.212 144 W CA 2.350 59.736 57.345 0.068 0.000 1.264 144 W CB -1.199 28.366 29.460 0.176 0.000 1.142 144 W HN -0.031 nan 8.180 nan 0.000 0.512 145 A N -0.446 122.435 122.820 0.101 0.000 1.873 145 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 145 A C 2.089 179.645 177.584 -0.046 0.000 1.186 145 A CA 2.523 54.523 52.037 -0.062 0.000 0.616 145 A CB -1.188 17.855 19.000 0.072 0.000 0.823 145 A HN 0.135 nan 8.150 nan 0.000 0.442 146 V N 0.448 120.374 119.914 0.019 0.000 2.295 146 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 146 V C 2.489 178.574 176.094 -0.015 0.000 1.049 146 V CA 1.964 64.260 62.300 -0.006 0.000 1.024 146 V CB -1.002 30.774 31.823 -0.078 0.000 0.648 146 V HN 0.612 nan 8.190 nan 0.000 0.447 147 V N -2.968 116.964 119.914 0.029 0.000 3.573 147 V HA 0.132 4.252 4.120 -0.000 0.000 0.270 147 V C 1.537 177.734 176.094 0.172 0.000 1.221 147 V CA 1.306 63.663 62.300 0.097 0.000 1.163 147 V CB -0.156 31.806 31.823 0.232 0.000 0.847 147 V HN 0.392 nan 8.190 nan 0.000 0.468 148 S N 0.682 116.414 115.700 0.052 0.000 2.572 148 S HA 0.507 4.977 4.470 -0.000 0.000 0.228 148 S C 1.556 176.221 174.600 0.108 0.000 0.963 148 S CA 0.603 58.831 58.200 0.046 0.000 0.939 148 S CB 0.334 63.354 63.200 -0.300 0.000 0.804 148 S HN 1.268 nan 8.310 nan 0.000 0.480 149 G N 1.637 110.481 108.800 0.074 0.000 2.157 149 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.239 149 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.239 149 G C 0.200 175.098 174.900 -0.003 0.000 0.982 149 G CA 0.084 45.204 45.100 0.033 0.000 0.650 149 G HN 0.485 nan 8.290 nan 0.000 0.527 150 M N 1.689 121.266 119.600 -0.038 0.000 3.422 150 M HA 0.435 4.915 4.480 -0.000 0.000 0.248 150 M C 0.259 176.690 176.300 0.219 0.000 1.433 150 M CA 0.145 55.410 55.300 -0.058 0.000 1.592 150 M CB -0.591 31.853 32.600 -0.260 0.000 1.078 150 M HN 0.584 nan 8.290 nan 0.000 0.578 151 N N 0.324 119.170 118.700 0.243 0.000 2.859 151 N HA 0.876 5.616 4.740 -0.000 0.000 0.250 151 N C -0.834 174.581 175.510 -0.159 0.000 1.341 151 N CA -0.823 52.294 53.050 0.112 0.000 0.881 151 N CB 1.282 39.783 38.487 0.024 0.000 1.516 151 N HN 0.221 nan 8.380 nan 0.000 0.503 152 G N -0.867 107.487 108.800 -0.743 0.000 2.677 152 G HA2 0.890 4.850 3.960 -0.000 0.000 0.283 152 G HA3 0.890 4.850 3.960 -0.000 0.000 0.283 152 G C -1.812 172.501 174.900 -0.977 0.000 1.221 152 G CA -0.224 44.389 45.100 -0.813 0.000 0.851 152 G HN 1.125 nan 8.290 nan 0.000 0.504 153 A N -1.006 121.314 122.820 -0.833 0.000 2.602 153 A HA 0.848 5.168 4.320 -0.000 0.000 0.290 153 A C -1.080 176.420 177.584 -0.140 0.000 1.114 153 A CA -0.112 51.661 52.037 -0.439 0.000 0.683 153 A CB 1.229 19.966 19.000 -0.438 0.000 1.281 153 A HN 1.972 nan 8.150 nan 0.000 0.416 154 I N -1.936 118.655 120.570 0.034 0.000 2.934 154 I HA 0.861 5.031 4.170 -0.000 0.000 0.306 154 I C -0.815 175.324 176.117 0.036 0.000 1.110 154 I CA -1.119 60.214 61.300 0.055 0.000 1.019 154 I CB 2.294 40.413 38.000 0.198 0.000 1.227 154 I HN 0.809 nan 8.210 nan 0.000 0.434 155 M N 4.824 124.417 119.600 -0.011 0.000 2.259 155 M HA 0.576 5.056 4.480 -0.000 0.000 0.304 155 M C -1.958 174.373 176.300 0.052 0.000 1.019 155 M CA -0.656 54.656 55.300 0.019 0.000 0.922 155 M CB 1.913 34.478 32.600 -0.058 0.000 1.600 155 M HN 0.535 nan 8.290 nan 0.000 0.433 156 V N 6.780 126.783 119.914 0.148 0.000 2.277 156 V HA 0.346 4.466 4.120 -0.000 0.000 0.269 156 V C -0.073 176.134 176.094 0.188 0.000 1.036 156 V CA -0.575 61.802 62.300 0.128 0.000 0.821 156 V CB 0.741 32.672 31.823 0.179 0.000 1.052 156 V HN 0.834 nan 8.190 nan 0.000 0.462 157 L N 6.870 128.108 121.223 0.024 0.000 2.417 157 L HA 0.360 4.700 4.340 -0.000 0.000 0.268 157 L C -2.127 174.822 176.870 0.132 0.000 1.158 157 L CA -1.573 53.281 54.840 0.024 0.000 0.819 157 L CB 1.036 42.952 42.059 -0.237 0.000 1.112 157 L HN 0.349 nan 8.230 nan 0.000 0.458 158 P HA 0.091 nan 4.420 nan 0.000 0.269 158 P C 0.031 177.462 177.300 0.219 0.000 1.215 158 P CA -0.160 63.031 63.100 0.152 0.000 0.780 158 P CB 0.519 32.278 31.700 0.098 0.000 0.898 159 R N 1.666 122.270 120.500 0.173 0.000 2.152 159 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 159 R C 0.841 177.184 176.300 0.072 0.000 1.117 159 R CA 1.314 57.486 56.100 0.119 0.000 0.981 159 R CB -0.168 30.157 30.300 0.041 0.000 0.870 159 R HN 0.630 nan 8.270 nan 0.000 0.451 160 E N 0.260 120.520 120.200 0.099 0.000 2.419 160 E HA 0.146 4.496 4.350 -0.000 0.000 0.190 160 E C 0.434 177.106 176.600 0.120 0.000 1.040 160 E CA 0.022 56.489 56.400 0.112 0.000 0.900 160 E CB 0.642 30.433 29.700 0.151 0.000 1.054 160 E HN 0.388 nan 8.360 nan 0.000 0.462 161 G N 1.196 110.046 108.800 0.084 0.000 2.741 161 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.222 161 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.222 161 G C -0.359 174.476 174.900 -0.109 0.000 1.364 161 G CA -0.829 44.254 45.100 -0.028 0.000 0.866 161 G HN 0.142 nan 8.290 nan 0.000 0.555 162 L N 0.481 121.548 121.223 -0.259 0.000 2.395 162 L HA 0.674 5.014 4.340 -0.000 0.000 0.269 162 L C 0.605 177.256 176.870 -0.364 0.000 1.133 162 L CA -0.554 54.088 54.840 -0.331 0.000 0.812 162 L CB 1.227 43.051 42.059 -0.391 0.000 1.125 162 L HN 0.699 nan 8.230 nan 0.000 0.452 163 H N -1.054 117.952 119.070 -0.106 0.000 2.946 163 H HA 0.299 4.855 4.556 -0.000 0.000 0.365 163 H C -0.831 174.470 175.328 -0.046 0.000 1.197 163 H CA -0.874 55.119 56.048 -0.091 0.000 1.131 163 H CB 1.493 31.224 29.762 -0.051 0.000 1.849 163 H HN 0.640 nan 8.280 nan 0.000 0.555 164 D N -0.280 120.081 120.400 -0.065 0.000 2.469 164 D HA 0.122 4.762 4.640 -0.000 0.000 0.278 164 D C 1.596 177.907 176.300 0.019 0.000 1.231 164 D CA -0.216 53.682 54.000 -0.170 0.000 1.075 164 D CB -0.129 40.449 40.800 -0.371 0.000 1.121 164 D HN 0.639 nan 8.370 nan 0.000 0.571 165 G N -1.244 107.563 108.800 0.011 0.000 2.471 165 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.219 165 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.219 165 G C 0.883 175.804 174.900 0.034 0.000 1.125 165 G CA 0.279 45.404 45.100 0.042 0.000 0.775 165 G HN 0.417 nan 8.290 nan 0.000 0.548 166 K N 0.199 120.613 120.400 0.023 0.000 2.440 166 K HA 0.294 4.614 4.320 -0.000 0.000 0.206 166 K C 1.280 177.887 176.600 0.012 0.000 1.025 166 K CA 0.304 56.600 56.287 0.015 0.000 1.135 166 K CB 0.794 33.302 32.500 0.014 0.000 0.856 166 K HN 0.310 nan 8.250 nan 0.000 0.502 167 G N 1.643 110.456 108.800 0.022 0.000 2.175 167 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 167 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 167 G C -0.143 174.836 174.900 0.131 0.000 0.982 167 G CA -0.079 45.031 45.100 0.016 0.000 0.641 167 G HN 0.233 nan 8.290 nan 0.000 0.527 168 K N 1.232 121.684 120.400 0.086 0.000 2.234 168 K HA 0.722 5.042 4.320 -0.000 0.000 0.282 168 K C 0.771 177.354 176.600 -0.028 0.000 1.039 168 K CA 0.560 56.871 56.287 0.039 0.000 0.928 168 K CB 1.288 33.764 32.500 -0.040 0.000 1.039 168 K HN 0.691 nan 8.250 nan 0.000 0.470 169 A N 3.805 126.554 122.820 -0.118 0.000 2.498 169 A HA 0.268 4.588 4.320 -0.000 0.000 0.239 169 A C -0.540 176.813 177.584 -0.385 0.000 1.068 169 A CA 0.020 51.772 52.037 -0.474 0.000 0.766 169 A CB -0.127 18.650 19.000 -0.371 0.000 1.003 169 A HN 0.673 nan 8.150 nan 0.000 0.497 170 L N 2.737 123.688 121.223 -0.453 0.000 2.377 170 L HA 0.360 4.699 4.340 -0.000 0.000 0.270 170 L C -0.428 176.338 176.870 -0.173 0.000 0.991 170 L CA -0.216 54.348 54.840 -0.461 0.000 0.851 170 L CB 2.000 43.595 42.059 -0.772 0.000 1.218 170 L HN 0.704 nan 8.230 nan 0.000 0.420 171 T N 1.889 116.450 114.554 0.012 0.000 2.772 171 T HA 0.429 4.779 4.350 -0.000 0.000 0.288 171 T C -0.506 174.331 174.700 0.228 0.000 0.994 171 T CA -0.412 61.690 62.100 0.003 0.000 0.951 171 T CB 0.448 69.263 68.868 -0.088 0.000 0.933 171 T HN 0.282 nan 8.240 nan 0.000 0.447 172 Y N 0.807 121.251 120.300 0.239 0.000 2.307 172 Y HA 0.506 5.056 4.550 -0.000 0.000 0.324 172 Y C 0.800 176.683 175.900 -0.027 0.000 1.238 172 Y CA -1.178 56.936 58.100 0.023 0.000 1.280 172 Y CB 0.539 38.965 38.460 -0.056 0.000 1.248 172 Y HN 0.399 nan 8.280 nan 0.000 0.508 173 D N 0.872 121.339 120.400 0.111 0.000 2.213 173 D HA 0.009 4.649 4.640 -0.000 0.000 0.205 173 D C -0.068 176.290 176.300 0.097 0.000 0.961 173 D CA 1.142 55.175 54.000 0.055 0.000 0.853 173 D CB 0.284 41.097 40.800 0.023 0.000 0.967 173 D HN 0.751 nan 8.370 nan 0.000 0.496 174 K N -0.522 119.957 120.400 0.132 0.000 2.533 174 K HA 0.531 4.851 4.320 -0.000 0.000 0.272 174 K C -1.310 175.246 176.600 -0.074 0.000 0.985 174 K CA -0.857 55.450 56.287 0.032 0.000 0.876 174 K CB 2.574 35.007 32.500 -0.112 0.000 1.452 174 K HN -0.189 nan 8.250 nan 0.000 0.439 175 I N 1.520 121.958 120.570 -0.221 0.000 2.686 175 I HA 0.501 4.671 4.170 -0.000 0.000 0.295 175 I C -1.835 174.077 176.117 -0.341 0.000 1.114 175 I CA -0.767 60.345 61.300 -0.315 0.000 1.038 175 I CB 1.846 39.634 38.000 -0.353 0.000 1.238 175 I HN 0.777 nan 8.210 nan 0.000 0.420 176 Y N 6.259 126.530 120.300 -0.048 0.000 2.536 176 Y HA 0.429 4.979 4.550 -0.000 0.000 0.347 176 Y C -1.002 174.883 175.900 -0.025 0.000 1.000 176 Y CA -0.639 57.413 58.100 -0.080 0.000 1.051 176 Y CB 1.841 40.213 38.460 -0.147 0.000 1.259 176 Y HN 0.433 nan 8.280 nan 0.000 0.468 177 Y N 2.187 122.481 120.300 -0.011 0.000 2.338 177 Y HA 0.671 5.221 4.550 -0.000 0.000 0.328 177 Y C -1.596 174.199 175.900 -0.175 0.000 0.965 177 Y CA -1.898 56.152 58.100 -0.083 0.000 1.208 177 Y CB 0.881 39.299 38.460 -0.070 0.000 1.132 177 Y HN 0.338 nan 8.280 nan 0.000 0.469 178 V N 6.626 126.277 119.914 -0.438 0.000 2.318 178 V HA 0.519 4.639 4.120 -0.000 0.000 0.271 178 V C 0.595 176.153 176.094 -0.895 0.000 1.030 178 V CA -0.385 61.465 62.300 -0.749 0.000 0.844 178 V CB 0.913 32.244 31.823 -0.820 0.000 1.015 178 V HN 0.999 nan 8.190 nan 0.000 0.460 179 G N 3.551 111.780 108.800 -0.951 0.000 2.320 179 G HA2 0.506 4.466 3.960 -0.000 0.000 0.300 179 G HA3 0.506 4.466 3.960 -0.000 0.000 0.300 179 G C -0.452 174.286 174.900 -0.270 0.000 1.126 179 G CA -0.303 44.434 45.100 -0.604 0.000 0.896 179 G HN 0.711 nan 8.290 nan 0.000 0.436 180 E N 1.452 121.586 120.200 -0.110 0.000 2.156 180 E HA 0.409 4.759 4.350 -0.000 0.000 0.279 180 E C -0.684 175.867 176.600 -0.083 0.000 0.965 180 E CA -0.681 55.763 56.400 0.073 0.000 0.789 180 E CB 1.200 31.081 29.700 0.301 0.000 1.098 180 E HN 0.356 nan 8.360 nan 0.000 0.397 181 Q N 3.555 123.231 119.800 -0.206 0.000 2.330 181 Q HA 0.214 4.554 4.340 -0.000 0.000 0.269 181 Q C -1.746 173.941 176.000 -0.521 0.000 1.022 181 Q CA -0.819 54.726 55.803 -0.430 0.000 0.796 181 Q CB 1.347 29.661 28.738 -0.706 0.000 1.271 181 Q HN 0.544 nan 8.270 nan 0.000 0.450 182 D N 3.260 123.407 120.400 -0.421 0.000 2.232 182 D HA 0.317 4.957 4.640 -0.000 0.000 0.242 182 D C -0.835 175.205 176.300 -0.434 0.000 1.093 182 D CA -0.183 53.599 54.000 -0.364 0.000 0.845 182 D CB 0.491 41.192 40.800 -0.165 0.000 1.124 182 D HN 0.220 nan 8.370 nan 0.000 0.467 183 F N 0.989 120.760 119.950 -0.299 0.000 2.492 183 F HA 0.372 4.899 4.527 0.000 0.000 0.327 183 F C -0.466 175.078 175.800 -0.427 0.000 1.079 183 F CA -1.074 56.799 58.000 -0.211 0.000 0.967 183 F CB 1.547 40.430 39.000 -0.196 0.000 1.169 183 F HN 0.190 nan 8.300 nan 0.000 0.472 184 Y N 1.705 122.161 120.300 0.260 0.000 2.749 184 Y HA 0.499 5.049 4.550 -0.000 0.000 0.343 184 Y C -0.621 175.378 175.900 0.165 0.000 1.015 184 Y CA -1.043 57.167 58.100 0.184 0.000 1.270 184 Y CB 1.001 39.542 38.460 0.135 0.000 1.097 184 Y HN 0.154 nan 8.280 nan 0.000 0.571 185 V N 4.744 124.798 119.914 0.234 0.000 2.383 185 V HA 0.354 4.474 4.120 -0.000 0.000 0.275 185 V C -2.136 174.170 176.094 0.353 0.000 1.036 185 V CA -2.315 60.112 62.300 0.212 0.000 0.889 185 V CB 1.179 32.988 31.823 -0.023 0.000 0.985 185 V HN 0.433 nan 8.190 nan 0.000 0.459 186 P HA 0.299 nan 4.420 nan 0.000 0.269 186 P C -0.430 177.053 177.300 0.303 0.000 1.215 186 P CA -0.072 63.212 63.100 0.306 0.000 0.780 186 P CB 0.602 32.515 31.700 0.355 0.000 0.898 187 R N 1.191 121.797 120.500 0.177 0.000 2.803 187 R HA 0.400 4.740 4.340 -0.000 0.000 0.276 187 R C -0.193 176.121 176.300 0.023 0.000 0.978 187 R CA -0.778 55.353 56.100 0.052 0.000 0.939 187 R CB 1.157 31.421 30.300 -0.059 0.000 1.179 187 R HN 0.497 nan 8.270 nan 0.000 0.472 188 D N -0.115 120.272 120.400 -0.022 0.000 2.506 188 D HA 0.036 4.676 4.640 -0.000 0.000 0.272 188 D C 0.464 176.745 176.300 -0.031 0.000 1.214 188 D CA -0.500 53.487 54.000 -0.020 0.000 1.067 188 D CB 0.537 41.317 40.800 -0.034 0.000 1.117 188 D HN 0.320 nan 8.370 nan 0.000 0.578 189 E N -0.558 119.628 120.200 -0.024 0.000 2.267 189 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 189 E C 0.729 177.307 176.600 -0.036 0.000 0.998 189 E CA 0.660 57.046 56.400 -0.024 0.000 0.830 189 E CB -0.287 29.403 29.700 -0.017 0.000 0.751 189 E HN 0.415 nan 8.360 nan 0.000 0.491 190 N N -0.085 118.588 118.700 -0.046 0.000 2.398 190 N HA 0.003 4.743 4.740 -0.000 0.000 0.188 190 N C 0.994 176.455 175.510 -0.081 0.000 1.122 190 N CA 0.836 53.854 53.050 -0.055 0.000 0.866 190 N CB 0.936 39.393 38.487 -0.050 0.000 0.970 190 N HN 0.274 nan 8.380 nan 0.000 0.462 191 G N 1.160 109.900 108.800 -0.100 0.000 2.143 191 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.248 191 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.248 191 G C 0.120 174.861 174.900 -0.265 0.000 0.991 191 G CA 0.460 45.466 45.100 -0.157 0.000 0.689 191 G HN 0.390 nan 8.290 nan 0.000 0.522 192 K N 0.393 120.668 120.400 -0.208 0.000 2.156 192 K HA 0.624 4.944 4.320 -0.000 0.000 0.271 192 K C 0.255 176.733 176.600 -0.204 0.000 0.995 192 K CA -1.013 55.140 56.287 -0.223 0.000 0.890 192 K CB 0.262 32.703 32.500 -0.098 0.000 1.073 192 K HN 0.180 nan 8.250 nan 0.000 0.454 193 Y N 2.641 122.956 120.300 0.024 0.000 2.610 193 Y HA 0.047 4.597 4.550 -0.000 0.000 0.332 193 Y C 0.662 176.560 175.900 -0.004 0.000 1.201 193 Y CA 0.223 58.346 58.100 0.038 0.000 1.465 193 Y CB 0.669 39.165 38.460 0.060 0.000 1.283 193 Y HN 0.336 nan 8.280 nan 0.000 0.563 194 K N 3.563 124.056 120.400 0.156 0.000 2.098 194 K HA 0.402 4.722 4.320 -0.000 0.000 0.261 194 K C -0.676 175.856 176.600 -0.112 0.000 0.987 194 K CA -0.926 55.327 56.287 -0.057 0.000 0.916 194 K CB 1.122 33.515 32.500 -0.179 0.000 1.039 194 K HN 0.495 nan 8.250 nan 0.000 0.455 195 K N 1.733 121.979 120.400 -0.256 0.000 2.203 195 K HA 0.392 4.712 4.320 -0.000 0.000 0.251 195 K C -1.223 175.175 176.600 -0.336 0.000 0.944 195 K CA -0.740 55.463 56.287 -0.140 0.000 0.829 195 K CB 1.220 33.688 32.500 -0.054 0.000 1.125 195 K HN 0.397 nan 8.250 nan 0.000 0.430 196 Y N 0.183 120.585 120.300 0.170 0.000 2.499 196 Y HA 0.146 4.696 4.550 -0.000 0.000 0.347 196 Y C 1.123 177.164 175.900 0.235 0.000 0.987 196 Y CA -0.741 57.464 58.100 0.175 0.000 1.044 196 Y CB 1.907 40.463 38.460 0.161 0.000 1.245 196 Y HN 0.642 nan 8.280 nan 0.000 0.461 197 E N 1.535 121.890 120.200 0.258 0.000 2.046 197 E HA 0.060 4.410 4.350 -0.000 0.000 0.190 197 E C 0.122 176.798 176.600 0.127 0.000 0.982 197 E CA 1.003 57.509 56.400 0.178 0.000 0.800 197 E CB 0.187 29.950 29.700 0.105 0.000 0.756 197 E HN 0.539 nan 8.360 nan 0.000 0.449 198 A N 0.842 123.659 122.820 -0.004 0.000 2.384 198 A HA 0.354 4.674 4.320 -0.000 0.000 0.312 198 A C -2.045 175.250 177.584 -0.482 0.000 1.113 198 A CA -1.476 50.444 52.037 -0.194 0.000 0.779 198 A CB 1.048 20.014 19.000 -0.056 0.000 1.307 198 A HN -0.171 nan 8.150 nan 0.000 0.436 199 P HA -0.127 nan 4.420 nan 0.000 0.217 199 P C 1.528 178.880 177.300 0.088 0.000 1.150 199 P CA 2.048 64.952 63.100 -0.326 0.000 0.832 199 P CB -0.009 31.636 31.700 -0.093 0.000 0.787 200 G N 0.643 109.493 108.800 0.084 0.000 2.422 200 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 200 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 200 G C 1.145 176.035 174.900 -0.018 0.000 1.146 200 G CA 0.797 45.937 45.100 0.066 0.000 0.769 200 G HN 0.168 nan 8.290 nan 0.000 0.547 201 D N 1.071 121.453 120.400 -0.031 0.000 2.182 201 D HA -0.054 4.586 4.640 -0.000 0.000 0.201 201 D C 2.571 178.756 176.300 -0.193 0.000 0.986 201 D CA 1.227 55.226 54.000 -0.001 0.000 0.847 201 D CB -0.276 40.616 40.800 0.153 0.000 0.942 201 D HN 0.376 nan 8.370 nan 0.000 0.467 202 A N -0.641 121.884 122.820 -0.492 0.000 2.218 202 A HA -0.024 4.296 4.320 -0.000 0.000 0.209 202 A C 1.821 179.191 177.584 -0.356 0.000 1.168 202 A CA -0.017 51.431 52.037 -0.981 0.000 0.804 202 A CB -0.589 17.758 19.000 -1.089 0.000 0.834 202 A HN 0.239 nan 8.150 nan 0.000 0.482 203 Y N 0.946 121.041 120.300 -0.342 0.000 2.040 203 Y HA -0.337 4.213 4.550 -0.000 0.000 0.275 203 Y C 2.361 178.035 175.900 -0.377 0.000 1.171 203 Y CA 2.621 60.401 58.100 -0.532 0.000 1.123 203 Y CB -0.176 37.823 38.460 -0.768 0.000 0.963 203 Y HN 0.500 nan 8.280 nan 0.000 0.493 204 E N -0.280 119.804 120.200 -0.194 0.000 2.058 204 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 204 E C 1.739 178.228 176.600 -0.184 0.000 0.997 204 E CA 1.747 58.034 56.400 -0.187 0.000 0.801 204 E CB -0.200 29.479 29.700 -0.036 0.000 0.746 204 E HN 0.536 nan 8.360 nan 0.000 0.450 205 D N -0.324 120.014 120.400 -0.104 0.000 2.144 205 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 205 D C 1.931 178.209 176.300 -0.037 0.000 0.984 205 D CA 1.590 55.581 54.000 -0.015 0.000 0.834 205 D CB -0.496 40.375 40.800 0.118 0.000 0.955 205 D HN 0.211 nan 8.370 nan 0.000 0.465 206 T N 0.351 114.838 114.554 -0.112 0.000 2.777 206 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 206 T C 2.263 176.881 174.700 -0.136 0.000 1.040 206 T CA 0.540 62.612 62.100 -0.045 0.000 1.141 206 T CB -0.296 68.586 68.868 0.025 0.000 0.868 206 T HN -0.027 nan 8.240 nan 0.000 0.444 207 V N 1.727 121.429 119.914 -0.353 0.000 2.392 207 V HA -0.194 3.926 4.120 -0.000 0.000 0.249 207 V C 2.509 178.488 176.094 -0.191 0.000 1.059 207 V CA 1.665 63.748 62.300 -0.362 0.000 1.051 207 V CB -0.534 30.954 31.823 -0.558 0.000 0.658 207 V HN 0.456 nan 8.190 nan 0.000 0.455 208 K N -0.110 120.212 120.400 -0.131 0.000 2.057 208 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 208 K C 1.993 178.586 176.600 -0.012 0.000 1.049 208 K CA 1.629 57.881 56.287 -0.058 0.000 0.931 208 K CB -0.109 32.376 32.500 -0.026 0.000 0.714 208 K HN 0.362 nan 8.250 nan 0.000 0.440 209 V N 1.342 121.273 119.914 0.029 0.000 2.453 209 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 209 V C 2.316 178.473 176.094 0.104 0.000 1.048 209 V CA 1.691 64.066 62.300 0.124 0.000 1.049 209 V CB -0.377 31.581 31.823 0.226 0.000 0.672 209 V HN 0.369 nan 8.190 nan 0.000 0.457 210 M N -0.517 119.029 119.600 -0.090 0.000 2.108 210 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 210 M C 2.374 178.542 176.300 -0.220 0.000 1.066 210 M CA 1.881 56.926 55.300 -0.425 0.000 1.107 210 M CB -0.501 31.832 32.600 -0.445 0.000 1.356 210 M HN 0.156 nan 8.290 nan 0.000 0.406 211 R N -0.202 120.229 120.500 -0.115 0.000 2.241 211 R HA -0.101 4.239 4.340 -0.000 0.000 0.224 211 R C 2.143 178.436 176.300 -0.011 0.000 1.101 211 R CA 1.693 57.755 56.100 -0.063 0.000 0.995 211 R CB -0.593 29.677 30.300 -0.051 0.000 0.870 211 R HN 0.544 nan 8.270 nan 0.000 0.463 212 T N -1.751 112.820 114.554 0.028 0.000 3.085 212 T HA 0.051 4.401 4.350 -0.000 0.000 0.263 212 T C 1.070 175.821 174.700 0.086 0.000 1.127 212 T CA 0.181 62.318 62.100 0.061 0.000 1.103 212 T CB -0.166 68.757 68.868 0.090 0.000 0.921 212 T HN 0.284 nan 8.240 nan 0.000 0.510 213 L N 0.448 121.729 121.223 0.097 0.000 3.976 213 L HA -0.142 4.198 4.340 -0.000 0.000 0.418 213 L C -0.487 176.516 176.870 0.222 0.000 1.177 213 L CA 0.574 55.499 54.840 0.142 0.000 0.968 213 L CB -2.765 39.340 42.059 0.076 0.000 1.933 213 L HN 0.386 nan 8.230 nan 0.000 0.976 214 T N 0.488 115.207 114.554 0.276 0.000 2.991 214 T HA 0.390 4.740 4.350 -0.000 0.000 0.347 214 T C -2.110 172.659 174.700 0.114 0.000 1.122 214 T CA -0.971 61.228 62.100 0.165 0.000 1.062 214 T CB 1.824 70.752 68.868 0.099 0.000 1.043 214 T HN 0.010 nan 8.240 nan 0.000 0.491 215 P HA 0.101 nan 4.420 nan 0.000 0.269 215 P C 1.025 178.198 177.300 -0.210 0.000 1.209 215 P CA -0.170 62.594 63.100 -0.560 0.000 0.776 215 P CB 0.873 32.193 31.700 -0.634 0.000 0.876 216 T N -1.292 113.189 114.554 -0.123 0.000 3.035 216 T HA 0.025 4.375 4.350 -0.000 0.000 0.259 216 T C 0.279 174.863 174.700 -0.194 0.000 1.078 216 T CA 0.810 62.914 62.100 0.007 0.000 1.132 216 T CB -0.478 68.543 68.868 0.256 0.000 0.900 216 T HN 0.515 nan 8.240 nan 0.000 0.480 217 H N -0.792 118.190 119.070 -0.146 0.000 2.930 217 H HA 0.723 5.279 4.556 -0.000 0.000 0.371 217 H C -1.485 173.738 175.328 -0.174 0.000 1.169 217 H CA -0.881 55.096 56.048 -0.119 0.000 1.157 217 H CB 2.308 32.046 29.762 -0.040 0.000 1.789 217 H HN 0.019 nan 8.280 nan 0.000 0.547 218 V N 3.190 123.045 119.914 -0.097 0.000 2.488 218 V HA 0.488 4.608 4.120 -0.000 0.000 0.293 218 V C -0.665 175.256 176.094 -0.288 0.000 1.027 218 V CA -0.734 61.439 62.300 -0.212 0.000 0.862 218 V CB 1.357 33.041 31.823 -0.231 0.000 1.008 218 V HN 0.688 nan 8.190 nan 0.000 0.428 219 V N 1.169 120.915 119.914 -0.280 0.000 3.102 219 V HA 0.788 4.907 4.120 -0.000 0.000 0.312 219 V C -1.229 174.720 176.094 -0.243 0.000 1.135 219 V CA -0.873 61.238 62.300 -0.314 0.000 1.022 219 V CB 2.520 34.289 31.823 -0.089 0.000 1.056 219 V HN 0.401 nan 8.190 nan 0.000 0.436 220 F N 1.341 121.202 119.950 -0.148 0.000 2.421 220 F HA 0.566 5.093 4.527 -0.000 0.000 0.337 220 F C 1.192 176.878 175.800 -0.189 0.000 1.105 220 F CA -0.734 57.148 58.000 -0.198 0.000 1.049 220 F CB 0.613 39.498 39.000 -0.192 0.000 1.139 220 F HN 0.941 nan 8.300 nan 0.000 0.479 221 N N 1.646 120.329 118.700 -0.029 0.000 2.727 221 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 221 N C 1.031 176.524 175.510 -0.028 0.000 1.048 221 N CA 0.554 53.551 53.050 -0.087 0.000 0.714 221 N CB -0.702 37.717 38.487 -0.112 0.000 0.959 221 N HN 1.173 nan 8.380 nan 0.000 0.544 222 G N -1.850 106.952 108.800 0.002 0.000 2.212 222 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.266 222 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.266 222 G C 0.028 174.991 174.900 0.105 0.000 0.978 222 G CA 0.839 45.990 45.100 0.086 0.000 0.632 222 G HN 1.440 nan 8.290 nan 0.000 0.537 223 A N -1.636 121.208 122.820 0.040 0.000 2.599 223 A HA 0.724 5.044 4.320 -0.000 0.000 0.294 223 A C -0.188 177.378 177.584 -0.029 0.000 1.055 223 A CA 0.100 52.142 52.037 0.008 0.000 0.683 223 A CB 0.818 19.803 19.000 -0.025 0.000 1.278 223 A HN 1.484 nan 8.150 nan 0.000 0.412 224 V N 1.495 121.393 119.914 -0.027 0.000 2.617 224 V HA 0.366 4.486 4.120 -0.000 0.000 0.304 224 V C 1.771 177.828 176.094 -0.063 0.000 1.040 224 V CA 2.114 64.380 62.300 -0.057 0.000 1.149 224 V CB 0.482 32.294 31.823 -0.019 0.000 0.914 224 V HN 2.538 nan 8.190 nan 0.000 0.487 225 G N 3.877 112.620 108.800 -0.095 0.000 2.175 225 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.265 225 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.265 225 G C 1.052 175.901 174.900 -0.084 0.000 0.979 225 G CA 0.656 45.697 45.100 -0.098 0.000 0.663 225 G HN 1.460 nan 8.290 nan 0.000 0.533 226 A N -0.580 122.201 122.820 -0.065 0.000 1.986 226 A HA 0.234 4.554 4.320 -0.000 0.000 0.220 226 A C 1.772 179.308 177.584 -0.079 0.000 1.171 226 A CA 1.612 53.616 52.037 -0.055 0.000 0.640 226 A CB -0.131 18.845 19.000 -0.039 0.000 0.811 226 A HN 0.961 nan 8.150 nan 0.000 0.451 227 L N 1.079 122.241 121.223 -0.102 0.000 3.047 227 L HA 0.242 4.582 4.340 -0.000 0.000 0.242 227 L C 0.232 176.993 176.870 -0.181 0.000 1.315 227 L CA -0.112 54.629 54.840 -0.165 0.000 1.042 227 L CB -0.111 41.821 42.059 -0.212 0.000 1.420 227 L HN 0.447 nan 8.230 nan 0.000 0.517 228 T N -4.306 110.163 114.554 -0.140 0.000 2.838 228 T HA 0.813 5.163 4.350 -0.000 0.000 0.292 228 T C 0.596 175.292 174.700 -0.008 0.000 1.113 228 T CA 0.002 62.033 62.100 -0.114 0.000 1.008 228 T CB 2.419 71.147 68.868 -0.232 0.000 1.259 228 T HN 0.341 nan 8.240 nan 0.000 0.520 229 G N 2.083 110.928 108.800 0.076 0.000 2.583 229 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.292 229 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.292 229 G C 0.466 175.395 174.900 0.048 0.000 1.203 229 G CA 1.042 46.181 45.100 0.066 0.000 0.987 229 G HN 1.320 nan 8.290 nan 0.000 0.554 230 D N 0.590 121.012 120.400 0.037 0.000 2.371 230 D HA 0.050 4.690 4.640 -0.000 0.000 0.221 230 D C 1.625 177.949 176.300 0.040 0.000 0.986 230 D CA 1.389 55.413 54.000 0.040 0.000 0.899 230 D CB -0.078 40.745 40.800 0.038 0.000 0.902 230 D HN 0.619 nan 8.370 nan 0.000 0.530 231 K N -0.085 120.324 120.400 0.016 0.000 2.414 231 K HA 0.405 4.725 4.320 -0.000 0.000 0.204 231 K C 0.244 176.792 176.600 -0.085 0.000 1.026 231 K CA -0.304 55.981 56.287 -0.003 0.000 1.108 231 K CB 1.174 33.666 32.500 -0.012 0.000 0.855 231 K HN 0.103 nan 8.250 nan 0.000 0.517 232 A N 1.298 124.079 122.820 -0.065 0.000 2.445 232 A HA 0.242 4.562 4.320 -0.000 0.000 0.242 232 A C 0.291 177.724 177.584 -0.252 0.000 1.075 232 A CA -0.141 51.818 52.037 -0.130 0.000 0.777 232 A CB 0.129 19.134 19.000 0.008 0.000 1.013 232 A HN 0.209 nan 8.150 nan 0.000 0.493 233 M N 1.178 120.432 119.600 -0.577 0.000 2.198 233 M HA 0.351 4.831 4.480 -0.000 0.000 0.315 233 M C 0.700 176.818 176.300 -0.303 0.000 1.134 233 M CA 0.411 55.214 55.300 -0.828 0.000 1.171 233 M CB 0.855 32.297 32.600 -1.929 0.000 1.413 233 M HN 0.878 nan 8.290 nan 0.000 0.467 234 T N -1.010 113.575 114.554 0.051 0.000 2.906 234 T HA 0.932 5.282 4.350 -0.000 0.000 0.295 234 T C -0.891 173.941 174.700 0.220 0.000 1.061 234 T CA -0.833 61.370 62.100 0.172 0.000 1.000 234 T CB 2.073 71.026 68.868 0.142 0.000 1.103 234 T HN 0.892 nan 8.240 nan 0.000 0.486 235 A N 0.578 123.394 122.820 -0.007 0.000 2.524 235 A HA 1.041 5.361 4.320 -0.000 0.000 0.303 235 A C -1.303 176.176 177.584 -0.175 0.000 1.195 235 A CA -0.634 51.303 52.037 -0.167 0.000 0.651 235 A CB 0.805 19.424 19.000 -0.635 0.000 1.323 235 A HN 1.987 nan 8.150 nan 0.000 0.479 236 A N -0.934 121.793 122.820 -0.155 0.000 2.556 236 A HA 0.685 5.005 4.320 -0.000 0.000 0.294 236 A C -0.736 176.840 177.584 -0.013 0.000 1.091 236 A CA -0.403 51.599 52.037 -0.058 0.000 0.704 236 A CB 0.777 19.774 19.000 -0.004 0.000 1.300 236 A HN 1.683 nan 8.150 nan 0.000 0.406 237 V N 1.338 121.275 119.914 0.037 0.000 2.617 237 V HA 0.378 4.498 4.120 -0.000 0.000 0.304 237 V C 1.643 177.763 176.094 0.044 0.000 1.040 237 V CA 2.282 64.624 62.300 0.070 0.000 1.149 237 V CB 0.335 32.198 31.823 0.066 0.000 0.914 237 V HN 2.298 nan 8.190 nan 0.000 0.487 238 G N 3.645 112.467 108.800 0.036 0.000 2.217 238 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.246 238 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.246 238 G C 0.226 175.134 174.900 0.013 0.000 0.990 238 G CA 0.312 45.419 45.100 0.011 0.000 0.627 238 G HN 0.752 nan 8.290 nan 0.000 0.522 239 E N 1.117 121.340 120.200 0.038 0.000 2.338 239 E HA 0.487 4.837 4.350 -0.000 0.000 0.272 239 E C 0.159 176.773 176.600 0.024 0.000 1.029 239 E CA -0.370 56.052 56.400 0.036 0.000 0.872 239 E CB 0.315 30.037 29.700 0.037 0.000 1.015 239 E HN 0.326 nan 8.360 nan 0.000 0.417 240 K N 2.902 123.278 120.400 -0.040 0.000 2.234 240 K HA 0.344 4.664 4.320 -0.000 0.000 0.277 240 K C -1.159 175.296 176.600 -0.242 0.000 1.038 240 K CA -0.621 55.535 56.287 -0.218 0.000 0.888 240 K CB 1.658 34.047 32.500 -0.186 0.000 1.091 240 K HN 0.206 nan 8.250 nan 0.000 0.467 241 V N 4.233 123.967 119.914 -0.299 0.000 2.604 241 V HA 0.354 4.474 4.120 -0.000 0.000 0.305 241 V C -0.909 175.030 176.094 -0.260 0.000 1.043 241 V CA -1.064 61.154 62.300 -0.136 0.000 0.888 241 V CB 1.762 33.689 31.823 0.173 0.000 0.995 241 V HN 0.560 nan 8.190 nan 0.000 0.429 242 L N 5.791 126.878 121.223 -0.226 0.000 2.296 242 L HA 0.627 4.967 4.340 -0.000 0.000 0.286 242 L C -0.778 176.076 176.870 -0.027 0.000 1.023 242 L CA -0.002 54.744 54.840 -0.156 0.000 0.812 242 L CB 1.180 42.983 42.059 -0.427 0.000 1.223 242 L HN 0.437 nan 8.230 nan 0.000 0.421 243 I N 6.853 127.486 120.570 0.105 0.000 2.359 243 I HA 0.284 4.454 4.170 -0.000 0.000 0.284 243 I C -0.295 175.948 176.117 0.211 0.000 1.018 243 I CA -0.508 60.881 61.300 0.148 0.000 1.173 243 I CB 1.347 39.423 38.000 0.126 0.000 1.326 243 I HN 0.233 nan 8.210 nan 0.000 0.462 244 V N 6.776 126.800 119.914 0.184 0.000 2.498 244 V HA 0.269 4.389 4.120 -0.000 0.000 0.279 244 V C -0.208 176.091 176.094 0.342 0.000 1.048 244 V CA -0.424 62.018 62.300 0.236 0.000 0.967 244 V CB 1.217 33.117 31.823 0.130 0.000 0.988 244 V HN 0.674 nan 8.190 nan 0.000 0.473 245 H N 2.764 121.987 119.070 0.255 0.000 2.589 245 H HA 0.670 5.226 4.556 0.000 0.000 0.351 245 H C -0.246 175.196 175.328 0.190 0.000 1.074 245 H CA -0.204 55.975 56.048 0.219 0.000 1.203 245 H CB 1.571 31.492 29.762 0.265 0.000 1.558 245 H HN 0.800 nan 8.280 nan 0.000 0.522 246 S N 4.514 120.425 115.700 0.351 0.000 2.599 246 S HA 0.468 4.938 4.470 -0.000 0.000 0.287 246 S C -1.201 173.511 174.600 0.187 0.000 1.105 246 S CA -0.946 57.406 58.200 0.253 0.000 0.899 246 S CB 2.494 65.824 63.200 0.216 0.000 1.100 246 S HN 0.616 nan 8.310 nan 0.000 0.482 247 Q N 0.500 120.360 119.800 0.099 0.000 2.406 247 Q HA 0.473 4.813 4.340 -0.000 0.000 0.244 247 Q C -0.011 175.990 176.000 0.002 0.000 0.884 247 Q CA -0.282 55.544 55.803 0.039 0.000 0.813 247 Q CB 1.594 30.351 28.738 0.032 0.000 1.368 247 Q HN 0.986 nan 8.270 nan 0.000 0.439 248 A N 3.024 125.826 122.820 -0.031 0.000 2.167 248 A HA -0.027 4.293 4.320 -0.000 0.000 0.214 248 A C 1.171 178.713 177.584 -0.070 0.000 1.151 248 A CA 1.555 53.559 52.037 -0.054 0.000 0.735 248 A CB 0.133 19.075 19.000 -0.097 0.000 0.802 248 A HN 0.617 nan 8.150 nan 0.000 0.467 249 N N -1.806 116.867 118.700 -0.045 0.000 2.218 249 N HA 0.133 4.873 4.740 -0.000 0.000 0.224 249 N C 0.179 175.693 175.510 0.007 0.000 1.248 249 N CA 0.007 53.041 53.050 -0.028 0.000 0.875 249 N CB 0.524 39.001 38.487 -0.016 0.000 1.165 249 N HN 0.329 nan 8.380 nan 0.000 0.485 250 R N 0.212 120.713 120.500 0.002 0.000 2.698 250 R HA 0.277 4.617 4.340 -0.000 0.000 0.275 250 R C -1.390 174.887 176.300 -0.039 0.000 1.001 250 R CA -0.638 55.467 56.100 0.009 0.000 0.896 250 R CB 0.966 31.290 30.300 0.040 0.000 1.218 250 R HN 0.022 nan 8.270 nan 0.000 0.462 251 D N 1.019 121.389 120.400 -0.050 0.000 2.390 251 D HA 0.107 4.747 4.640 -0.000 0.000 0.236 251 D C -0.188 175.998 176.300 -0.190 0.000 1.189 251 D CA 0.781 54.668 54.000 -0.189 0.000 0.887 251 D CB 1.306 42.071 40.800 -0.059 0.000 1.198 251 D HN 0.430 nan 8.370 nan 0.000 0.444 252 T N -0.681 113.653 114.554 -0.367 0.000 2.868 252 T HA 0.553 4.903 4.350 -0.000 0.000 0.306 252 T C -1.555 172.959 174.700 -0.311 0.000 1.224 252 T CA -1.002 60.951 62.100 -0.244 0.000 1.012 252 T CB 0.994 69.758 68.868 -0.173 0.000 1.221 252 T HN 0.507 nan 8.240 nan 0.000 0.499 253 R N 2.269 122.655 120.500 -0.190 0.000 2.629 253 R HA 0.416 4.756 4.340 -0.000 0.000 0.275 253 R C -3.190 172.887 176.300 -0.371 0.000 1.719 253 R CA -1.843 54.170 56.100 -0.146 0.000 1.472 253 R CB 0.759 31.110 30.300 0.086 0.000 1.237 253 R HN 0.306 nan 8.270 nan 0.000 0.589 254 P HA -0.029 nan 4.420 nan 0.000 0.268 254 P C -0.927 175.625 177.300 -1.247 0.000 1.205 254 P CA 0.348 62.815 63.100 -1.054 0.000 0.771 254 P CB 0.436 31.427 31.700 -1.181 0.000 0.858 255 H N 2.642 121.139 119.070 -0.955 0.000 2.947 255 H HA 0.351 4.907 4.556 -0.000 0.000 0.354 255 H C -1.746 173.421 175.328 -0.269 0.000 1.085 255 H CA -0.808 54.890 56.048 -0.583 0.000 1.253 255 H CB 1.349 31.031 29.762 -0.133 0.000 1.757 255 H HN 0.205 nan 8.280 nan 0.000 0.523 256 L N 6.988 128.014 121.223 -0.327 0.000 2.259 256 L HA 0.368 4.708 4.340 -0.000 0.000 0.288 256 L C -0.490 176.415 176.870 0.059 0.000 1.051 256 L CA -0.310 54.584 54.840 0.089 0.000 0.824 256 L CB -0.099 41.988 42.059 0.048 0.000 1.206 256 L HN 0.499 nan 8.230 nan 0.000 0.429 257 I N 6.715 127.507 120.570 0.369 0.000 2.578 257 I HA 0.267 4.437 4.170 -0.000 0.000 0.286 257 I C 1.353 177.595 176.117 0.209 0.000 1.126 257 I CA 0.863 62.380 61.300 0.361 0.000 1.380 257 I CB -0.117 38.075 38.000 0.321 0.000 1.408 257 I HN 0.928 nan 8.210 nan 0.000 0.532 258 G N 4.137 112.994 108.800 0.096 0.000 2.218 258 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.216 258 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.216 258 G C 0.265 175.211 174.900 0.076 0.000 0.994 258 G CA -0.279 44.806 45.100 -0.026 0.000 0.637 258 G HN 0.915 nan 8.290 nan 0.000 0.505 259 G N -1.259 107.513 108.800 -0.047 0.000 3.247 259 G HA2 0.771 4.731 3.960 -0.000 0.000 0.226 259 G HA3 0.771 4.731 3.960 -0.000 0.000 0.226 259 G C -0.777 173.553 174.900 -0.949 0.000 1.220 259 G CA -0.020 44.853 45.100 -0.378 0.000 0.875 259 G HN 0.622 nan 8.290 nan 0.000 0.606 260 H N -2.536 116.072 119.070 -0.770 0.000 2.928 260 H HA 0.572 5.128 4.556 -0.000 0.000 0.285 260 H C -0.202 174.869 175.328 -0.428 0.000 1.438 260 H CA -0.185 55.641 56.048 -0.371 0.000 1.176 260 H CB 1.547 31.224 29.762 -0.141 0.000 1.864 260 H HN 0.805 nan 8.280 nan 0.000 0.567 261 G N 0.111 108.873 108.800 -0.063 0.000 2.603 261 G HA2 0.185 4.145 3.960 -0.000 0.000 0.324 261 G HA3 0.185 4.145 3.960 -0.000 0.000 0.324 261 G C -0.329 174.448 174.900 -0.204 0.000 1.178 261 G CA -0.394 44.472 45.100 -0.391 0.000 1.023 261 G HN 0.546 nan 8.290 nan 0.000 0.482 262 D N 1.058 121.447 120.400 -0.019 0.000 2.123 262 D HA -0.060 4.580 4.640 -0.000 0.000 0.196 262 D C -0.154 175.748 176.300 -0.665 0.000 0.992 262 D CA 1.622 55.478 54.000 -0.239 0.000 0.833 262 D CB 0.113 40.864 40.800 -0.081 0.000 0.954 262 D HN 0.509 nan 8.370 nan 0.000 0.455 263 Y N -1.058 119.120 120.300 -0.204 0.000 2.386 263 Y HA 0.443 4.993 4.550 -0.000 0.000 0.334 263 Y C -0.594 174.960 175.900 -0.575 0.000 1.002 263 Y CA -0.921 56.901 58.100 -0.464 0.000 1.068 263 Y CB 2.299 40.375 38.460 -0.639 0.000 1.203 263 Y HN -0.426 nan 8.280 nan 0.000 0.443 264 V N 2.658 122.267 119.914 -0.508 0.000 2.482 264 V HA 0.214 4.334 4.120 -0.000 0.000 0.295 264 V C -0.985 174.911 176.094 -0.330 0.000 1.026 264 V CA -1.104 60.917 62.300 -0.466 0.000 0.856 264 V CB 1.517 32.966 31.823 -0.623 0.000 1.001 264 V HN 0.785 nan 8.190 nan 0.000 0.424 265 W N 4.067 125.373 121.300 0.010 0.000 2.072 265 W HA 0.324 4.985 4.660 0.000 0.000 0.413 265 W C 1.205 177.732 176.519 0.013 0.000 0.865 265 W CA -0.168 57.210 57.345 0.054 0.000 1.579 265 W CB 0.558 30.105 29.460 0.144 0.000 1.720 265 W HN 0.848 nan 8.180 nan 0.000 0.301 266 A N 1.833 124.738 122.820 0.142 0.000 1.917 266 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 266 A C 2.126 179.800 177.584 0.150 0.000 1.182 266 A CA 2.608 54.747 52.037 0.170 0.000 0.633 266 A CB -0.744 18.365 19.000 0.183 0.000 0.819 266 A HN 0.477 nan 8.150 nan 0.000 0.448 267 T N -4.358 110.268 114.554 0.119 0.000 3.113 267 T HA 0.358 4.708 4.350 -0.000 0.000 0.256 267 T C 1.505 176.181 174.700 -0.041 0.000 1.131 267 T CA 1.111 63.242 62.100 0.052 0.000 1.074 267 T CB -0.160 68.734 68.868 0.043 0.000 0.944 267 T HN 1.784 nan 8.240 nan 0.000 0.516 268 G N 1.423 110.216 108.800 -0.012 0.000 2.184 268 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.264 268 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.264 268 G C -0.039 174.531 174.900 -0.550 0.000 0.975 268 G CA 0.133 45.103 45.100 -0.217 0.000 0.642 268 G HN 0.605 nan 8.290 nan 0.000 0.536 269 K N 0.271 120.468 120.400 -0.339 0.000 2.263 269 K HA 0.533 4.853 4.320 -0.000 0.000 0.272 269 K C 0.814 177.320 176.600 -0.157 0.000 1.033 269 K CA -1.118 54.938 56.287 -0.384 0.000 0.884 269 K CB 0.556 32.944 32.500 -0.187 0.000 1.107 269 K HN 0.186 nan 8.250 nan 0.000 0.460 270 F N 0.705 120.570 119.950 -0.140 0.000 2.451 270 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 270 F C 1.397 177.242 175.800 0.074 0.000 1.101 270 F CA 0.335 58.234 58.000 -0.167 0.000 1.436 270 F CB 0.109 38.933 39.000 -0.294 0.000 1.074 270 F HN 0.433 nan 8.300 nan 0.000 0.553 271 N N -0.471 118.358 118.700 0.214 0.000 2.412 271 N HA -0.007 4.733 4.740 -0.000 0.000 0.184 271 N C 0.060 175.672 175.510 0.170 0.000 1.101 271 N CA 0.524 53.678 53.050 0.174 0.000 0.881 271 N CB -0.033 38.524 38.487 0.117 0.000 0.969 271 N HN -0.026 nan 8.380 nan 0.000 0.459 272 T N 3.159 117.835 114.554 0.204 0.000 2.738 272 T HA 0.300 4.650 4.350 -0.000 0.000 0.298 272 T C -2.489 172.358 174.700 0.244 0.000 0.962 272 T CA -1.333 60.873 62.100 0.177 0.000 0.972 272 T CB 1.702 70.655 68.868 0.142 0.000 0.928 272 T HN -0.039 nan 8.240 nan 0.000 0.474 273 P HA 0.055 nan 4.420 nan 0.000 0.264 273 P C -2.322 174.985 177.300 0.012 0.000 1.173 273 P CA -0.833 62.332 63.100 0.110 0.000 0.761 273 P CB -0.182 31.552 31.700 0.056 0.000 0.794 274 P HA 0.172 nan 4.420 nan 0.000 0.281 274 P C -0.625 176.524 177.300 -0.251 0.000 1.249 274 P CA -0.185 62.638 63.100 -0.461 0.000 0.810 274 P CB 0.875 31.849 31.700 -1.210 0.000 1.008 275 D N -0.018 120.249 120.400 -0.221 0.000 2.358 275 D HA 0.286 4.926 4.640 -0.000 0.000 0.244 275 D C 0.208 176.375 176.300 -0.221 0.000 1.163 275 D CA 0.078 53.986 54.000 -0.153 0.000 0.945 275 D CB 0.944 41.688 40.800 -0.093 0.000 1.152 275 D HN 0.208 nan 8.370 nan 0.000 0.451 276 V N -2.824 116.971 119.914 -0.198 0.000 3.102 276 V HA 0.417 4.537 4.120 -0.000 0.000 0.312 276 V C -0.565 175.390 176.094 -0.231 0.000 1.135 276 V CA -1.017 61.106 62.300 -0.294 0.000 1.022 276 V CB 2.009 33.642 31.823 -0.316 0.000 1.056 276 V HN 0.502 nan 8.190 nan 0.000 0.436 277 D N 0.272 120.505 120.400 -0.278 0.000 2.751 277 D HA -0.146 4.494 4.640 -0.000 0.000 0.233 277 D C 0.195 176.441 176.300 -0.089 0.000 1.149 277 D CA 1.050 54.924 54.000 -0.209 0.000 0.682 277 D CB -0.687 39.990 40.800 -0.205 0.000 1.068 277 D HN 0.784 nan 8.370 nan 0.000 0.429 278 Q N 0.116 119.889 119.800 -0.045 0.000 2.332 278 Q HA 0.110 4.450 4.340 -0.000 0.000 0.263 278 Q C 1.773 177.936 176.000 0.271 0.000 0.979 278 Q CA 0.210 56.075 55.803 0.103 0.000 0.885 278 Q CB 0.998 29.796 28.738 0.099 0.000 1.218 278 Q HN 0.601 nan 8.270 nan 0.000 0.405 279 E N 0.875 121.234 120.200 0.265 0.000 2.099 279 E HA 0.037 4.387 4.350 -0.000 0.000 0.191 279 E C -0.312 176.405 176.600 0.195 0.000 0.962 279 E CA 0.543 57.081 56.400 0.230 0.000 0.826 279 E CB 0.395 30.224 29.700 0.216 0.000 0.788 279 E HN 0.354 nan 8.360 nan 0.000 0.461 280 T N 1.298 116.003 114.554 0.252 0.000 3.011 280 T HA 0.362 4.712 4.350 -0.000 0.000 0.303 280 T C -1.369 173.476 174.700 0.241 0.000 0.997 280 T CA -0.883 61.280 62.100 0.105 0.000 1.007 280 T CB 0.706 69.590 68.868 0.027 0.000 1.017 280 T HN 0.351 nan 8.240 nan 0.000 0.443 281 W N 2.398 123.736 121.300 0.063 0.000 2.492 281 W HA 0.874 5.534 4.660 -0.000 0.000 0.373 281 W C -1.067 175.545 176.519 0.154 0.000 1.323 281 W CA -1.396 56.002 57.345 0.089 0.000 1.406 281 W CB 0.562 30.061 29.460 0.065 0.000 1.398 281 W HN 0.499 nan 8.180 nan 0.000 0.671 282 F N 1.716 121.791 119.950 0.208 0.000 2.539 282 F HA 0.613 5.140 4.527 0.000 0.000 0.318 282 F C -1.201 174.659 175.800 0.101 0.000 1.135 282 F CA -1.678 56.367 58.000 0.074 0.000 0.915 282 F CB 1.057 40.090 39.000 0.054 0.000 1.176 282 F HN 0.242 nan 8.300 nan 0.000 0.440 283 I N 8.325 128.574 120.570 -0.535 0.000 2.411 283 I HA 0.350 4.520 4.170 -0.000 0.000 0.284 283 I C -2.372 173.347 176.117 -0.663 0.000 1.012 283 I CA -2.053 59.029 61.300 -0.362 0.000 1.119 283 I CB 2.059 39.956 38.000 -0.171 0.000 1.261 283 I HN 0.362 nan 8.210 nan 0.000 0.448 284 P HA 0.118 nan 4.420 nan 0.000 0.274 284 P C 0.181 177.400 177.300 -0.135 0.000 1.231 284 P CA -0.093 62.828 63.100 -0.298 0.000 0.790 284 P CB 0.862 32.569 31.700 0.012 0.000 0.951 285 G N 0.301 109.053 108.800 -0.079 0.000 2.321 285 G HA2 0.280 4.240 3.960 -0.000 0.000 0.237 285 G HA3 0.280 4.240 3.960 -0.000 0.000 0.237 285 G C 1.005 175.924 174.900 0.031 0.000 1.282 285 G CA 0.360 45.447 45.100 -0.021 0.000 0.886 285 G HN 0.906 nan 8.290 nan 0.000 0.528 286 G N -0.409 108.427 108.800 0.060 0.000 2.132 286 G HA2 0.291 4.250 3.960 -0.000 0.000 0.234 286 G HA3 0.291 4.250 3.960 -0.000 0.000 0.234 286 G C 0.299 175.343 174.900 0.239 0.000 0.989 286 G CA 0.719 45.930 45.100 0.184 0.000 0.676 286 G HN 2.144 nan 8.290 nan 0.000 0.522 287 A N -1.334 121.557 122.820 0.118 0.000 2.594 287 A HA 1.111 5.431 4.320 -0.000 0.000 0.291 287 A C -0.160 177.454 177.584 0.051 0.000 1.105 287 A CA 0.198 52.293 52.037 0.097 0.000 0.694 287 A CB 1.216 20.243 19.000 0.045 0.000 1.291 287 A HN 2.102 nan 8.150 nan 0.000 0.410 288 A N -0.461 122.369 122.820 0.017 0.000 2.380 288 A HA 0.944 5.264 4.320 -0.000 0.000 0.315 288 A C 0.121 177.714 177.584 0.014 0.000 1.101 288 A CA -0.064 51.993 52.037 0.033 0.000 0.771 288 A CB 1.557 20.550 19.000 -0.011 0.000 1.287 288 A HN 2.239 nan 8.150 nan 0.000 0.436 289 G N -1.068 107.800 108.800 0.114 0.000 2.733 289 G HA2 0.854 4.814 3.960 -0.000 0.000 0.288 289 G HA3 0.854 4.814 3.960 -0.000 0.000 0.288 289 G C -0.917 174.125 174.900 0.238 0.000 1.373 289 G CA -0.091 45.102 45.100 0.155 0.000 0.895 289 G HN 1.869 nan 8.290 nan 0.000 0.479 290 A N -1.215 121.789 122.820 0.306 0.000 2.520 290 A HA 0.930 5.250 4.320 -0.000 0.000 0.298 290 A C -0.559 177.251 177.584 0.377 0.000 1.051 290 A CA 0.045 52.304 52.037 0.369 0.000 0.690 290 A CB 1.557 20.781 19.000 0.373 0.000 1.281 290 A HN 2.208 nan 8.150 nan 0.000 0.402 291 A N 0.967 123.942 122.820 0.258 0.000 2.371 291 A HA 0.797 5.117 4.320 -0.000 0.000 0.311 291 A C -1.379 176.351 177.584 0.243 0.000 1.068 291 A CA -0.401 51.649 52.037 0.023 0.000 0.744 291 A CB 0.878 19.626 19.000 -0.421 0.000 1.239 291 A HN 1.545 nan 8.150 nan 0.000 0.435 292 F N 2.482 122.494 119.950 0.104 0.000 2.444 292 F HA 0.681 5.208 4.527 -0.000 0.000 0.342 292 F C -1.272 174.631 175.800 0.172 0.000 1.121 292 F CA -0.683 57.438 58.000 0.201 0.000 0.997 292 F CB 1.295 40.484 39.000 0.315 0.000 1.130 292 F HN 0.592 nan 8.300 nan 0.000 0.454 293 Y N 3.620 123.854 120.300 -0.110 0.000 2.492 293 Y HA 0.490 5.040 4.550 -0.000 0.000 0.346 293 Y C -1.039 174.689 175.900 -0.287 0.000 0.997 293 Y CA -1.025 56.967 58.100 -0.180 0.000 1.025 293 Y CB 2.057 40.277 38.460 -0.401 0.000 1.263 293 Y HN 0.520 nan 8.280 nan 0.000 0.454 294 T N 7.164 121.225 114.554 -0.823 0.000 2.770 294 T HA 0.376 4.726 4.350 -0.000 0.000 0.297 294 T C -0.649 173.420 174.700 -1.051 0.000 0.997 294 T CA -0.255 61.472 62.100 -0.622 0.000 0.949 294 T CB -0.402 68.316 68.868 -0.250 0.000 0.941 294 T HN 0.357 nan 8.240 nan 0.000 0.457 295 F N 2.371 121.947 119.950 -0.623 0.000 2.518 295 F HA 0.133 4.660 4.527 0.000 0.000 0.359 295 F C 1.849 177.513 175.800 -0.227 0.000 1.118 295 F CA 0.279 58.037 58.000 -0.404 0.000 1.287 295 F CB 0.743 39.611 39.000 -0.220 0.000 1.132 295 F HN 0.558 nan 8.300 nan 0.000 0.587 296 Q N 0.799 120.642 119.800 0.072 0.000 2.179 296 Q HA 0.161 4.501 4.340 -0.000 0.000 0.244 296 Q C -0.366 175.670 176.000 0.060 0.000 0.808 296 Q CA 0.074 55.899 55.803 0.036 0.000 0.955 296 Q CB 1.357 30.086 28.738 -0.014 0.000 1.141 296 Q HN 0.584 nan 8.270 nan 0.000 0.485 297 Q N 1.228 121.155 119.800 0.212 0.000 2.372 297 Q HA 0.455 4.795 4.340 -0.000 0.000 0.273 297 Q C -2.560 173.682 176.000 0.403 0.000 1.078 297 Q CA -1.769 54.133 55.803 0.165 0.000 0.806 297 Q CB 2.904 31.674 28.738 0.053 0.000 1.332 297 Q HN -0.008 nan 8.270 nan 0.000 0.435 298 P HA 0.575 nan 4.420 nan 0.000 0.281 298 P C -0.043 177.523 177.300 0.443 0.000 1.281 298 P CA 0.177 63.495 63.100 0.364 0.000 0.811 298 P CB 1.326 33.196 31.700 0.284 0.000 1.154 299 G N -0.465 108.540 108.800 0.342 0.000 2.373 299 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.634 299 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.634 299 G C -1.566 173.524 174.900 0.316 0.000 1.267 299 G CA -0.417 44.843 45.100 0.266 0.000 1.008 299 G HN 0.653 nan 8.290 nan 0.000 0.497 300 I N 0.503 121.185 120.570 0.187 0.000 2.365 300 I HA 0.752 4.922 4.170 -0.000 0.000 0.291 300 I C -0.763 175.486 176.117 0.220 0.000 1.004 300 I CA -0.921 60.500 61.300 0.202 0.000 1.311 300 I CB 0.514 38.531 38.000 0.028 0.000 1.401 300 I HN 0.505 nan 8.210 nan 0.000 0.491 301 Y N 5.655 126.079 120.300 0.207 0.000 2.524 301 Y HA 0.795 5.345 4.550 -0.000 0.000 0.344 301 Y C 0.186 176.284 175.900 0.330 0.000 1.012 301 Y CA -0.951 57.319 58.100 0.284 0.000 1.068 301 Y CB 1.818 40.517 38.460 0.398 0.000 1.249 301 Y HN 0.644 nan 8.280 nan 0.000 0.468 302 A N 1.752 124.873 122.820 0.501 0.000 2.340 302 A HA 0.667 4.987 4.320 -0.000 0.000 0.331 302 A C -2.199 175.728 177.584 0.572 0.000 1.140 302 A CA -0.632 51.736 52.037 0.552 0.000 0.801 302 A CB 0.709 19.997 19.000 0.480 0.000 1.234 302 A HN 0.687 nan 8.150 nan 0.000 0.469 303 Y N 2.254 122.790 120.300 0.395 0.000 2.326 303 Y HA 0.535 5.085 4.550 -0.000 0.000 0.329 303 Y C -0.468 175.608 175.900 0.293 0.000 0.973 303 Y CA -0.710 57.580 58.100 0.317 0.000 1.162 303 Y CB 1.621 40.272 38.460 0.320 0.000 1.147 303 Y HN 0.919 nan 8.280 nan 0.000 0.456 304 V N 2.949 122.762 119.914 -0.169 0.000 3.160 304 V HA 0.603 4.723 4.120 -0.000 0.000 0.310 304 V C -1.113 174.851 176.094 -0.216 0.000 1.181 304 V CA -1.159 61.062 62.300 -0.130 0.000 1.047 304 V CB 2.018 33.669 31.823 -0.287 0.000 1.068 304 V HN 0.820 nan 8.190 nan 0.000 0.441 305 N N 1.086 119.709 118.700 -0.128 0.000 2.408 305 N HA 0.162 4.902 4.740 -0.000 0.000 0.257 305 N C 0.303 175.710 175.510 -0.172 0.000 1.064 305 N CA -0.017 52.952 53.050 -0.134 0.000 0.952 305 N CB 0.468 38.890 38.487 -0.109 0.000 1.093 305 N HN 0.957 nan 8.380 nan 0.000 0.490 306 H N 3.122 122.078 119.070 -0.189 0.000 2.612 306 H HA 0.017 4.573 4.556 0.000 0.000 0.285 306 H C -0.375 174.889 175.328 -0.106 0.000 1.066 306 H CA 0.157 56.110 56.048 -0.158 0.000 1.180 306 H CB -0.184 29.475 29.762 -0.171 0.000 1.312 306 H HN 0.532 nan 8.280 nan 0.000 0.606 307 N N 1.309 119.994 118.700 -0.025 0.000 2.462 307 N HA 0.001 4.741 4.740 -0.000 0.000 0.242 307 N C 1.052 176.498 175.510 -0.106 0.000 1.010 307 N CA -0.261 52.783 53.050 -0.011 0.000 0.939 307 N CB 0.549 39.025 38.487 -0.018 0.000 1.127 307 N HN 0.292 nan 8.380 nan 0.000 0.509 308 L N 3.038 124.197 121.223 -0.106 0.000 2.265 308 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 308 L C 1.523 178.383 176.870 -0.018 0.000 1.117 308 L CA 0.624 55.406 54.840 -0.097 0.000 0.782 308 L CB -0.190 41.860 42.059 -0.015 0.000 0.914 308 L HN 0.504 nan 8.230 nan 0.000 0.441 309 I N -0.095 120.458 120.570 -0.028 0.000 2.202 309 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 309 I C 2.490 178.558 176.117 -0.082 0.000 1.091 309 I CA 1.352 62.638 61.300 -0.023 0.000 1.368 309 I CB -0.560 37.426 38.000 -0.023 0.000 1.058 309 I HN 0.198 nan 8.210 nan 0.000 0.410 310 E N 0.516 120.644 120.200 -0.121 0.000 2.110 310 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 310 E C 2.332 178.763 176.600 -0.283 0.000 0.988 310 E CA 1.288 57.583 56.400 -0.175 0.000 0.804 310 E CB -0.262 29.344 29.700 -0.156 0.000 0.745 310 E HN 0.518 nan 8.360 nan 0.000 0.458 311 A N 0.556 123.151 122.820 -0.375 0.000 1.855 311 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 311 A C 1.752 178.894 177.584 -0.737 0.000 1.191 311 A CA 1.189 52.823 52.037 -0.671 0.000 0.613 311 A CB -0.523 17.901 19.000 -0.960 0.000 0.829 311 A HN 0.211 nan 8.150 nan 0.000 0.442 312 F N -1.123 118.749 119.950 -0.131 0.000 2.717 312 F HA 0.162 4.689 4.527 -0.000 0.000 0.295 312 F C 2.234 177.980 175.800 -0.091 0.000 1.117 312 F CA 0.333 58.273 58.000 -0.099 0.000 1.361 312 F CB 0.449 39.401 39.000 -0.080 0.000 1.112 312 F HN 0.107 nan 8.300 nan 0.000 0.594 313 E N -0.231 119.984 120.200 0.025 0.000 2.206 313 E HA 0.109 4.459 4.350 -0.000 0.000 0.195 313 E C 1.867 178.416 176.600 -0.086 0.000 0.935 313 E CA 0.556 56.947 56.400 -0.016 0.000 0.875 313 E CB -0.073 29.614 29.700 -0.021 0.000 0.841 313 E HN 0.240 nan 8.360 nan 0.000 0.477 314 L N -0.501 120.642 121.223 -0.134 0.000 2.477 314 L HA 0.258 4.598 4.340 -0.000 0.000 0.220 314 L C 1.442 178.197 176.870 -0.191 0.000 1.106 314 L CA 1.210 55.942 54.840 -0.180 0.000 0.851 314 L CB 0.025 41.977 42.059 -0.177 0.000 0.994 314 L HN 0.325 nan 8.230 nan 0.000 0.462 315 G N -1.420 107.246 108.800 -0.224 0.000 2.192 315 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.193 315 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.193 315 G C 0.618 175.236 174.900 -0.470 0.000 0.999 315 G CA -0.084 44.861 45.100 -0.258 0.000 0.659 315 G HN 0.478 nan 8.290 nan 0.000 0.503 316 A N 0.233 122.688 122.820 -0.607 0.000 3.091 316 A HA 0.844 5.164 4.320 -0.000 0.000 0.264 316 A C 0.696 177.728 177.584 -0.921 0.000 1.673 316 A CA 1.190 52.587 52.037 -1.067 0.000 1.362 316 A CB -0.660 17.865 19.000 -0.792 0.000 1.137 316 A HN 2.056 nan 8.150 nan 0.000 0.617 317 A N 0.487 122.913 122.820 -0.657 0.000 2.459 317 A HA 0.826 5.146 4.320 -0.000 0.000 0.296 317 A C -0.252 177.376 177.584 0.073 0.000 1.039 317 A CA 0.183 52.112 52.037 -0.180 0.000 0.698 317 A CB 1.111 19.926 19.000 -0.308 0.000 1.261 317 A HN 1.749 nan 8.150 nan 0.000 0.405 318 A N 1.611 124.621 122.820 0.315 0.000 2.435 318 A HA 0.917 5.237 4.320 -0.000 0.000 0.296 318 A C -0.704 177.002 177.584 0.204 0.000 1.147 318 A CA -0.542 51.583 52.037 0.146 0.000 0.775 318 A CB 1.002 20.093 19.000 0.153 0.000 1.340 318 A HN 0.973 nan 8.150 nan 0.000 0.427 319 H N -1.315 117.780 119.070 0.041 0.000 2.747 319 H HA 0.631 5.187 4.556 -0.000 0.000 0.371 319 H C -1.809 173.478 175.328 -0.069 0.000 1.161 319 H CA -0.453 55.656 56.048 0.102 0.000 1.167 319 H CB 2.058 31.877 29.762 0.095 0.000 1.732 319 H HN 0.504 nan 8.280 nan 0.000 0.544 320 F N 1.138 121.232 119.950 0.239 0.000 2.520 320 F HA 0.354 4.881 4.527 0.000 0.000 0.322 320 F C -0.352 175.509 175.800 0.102 0.000 1.103 320 F CA -0.777 57.267 58.000 0.074 0.000 0.926 320 F CB 1.799 40.805 39.000 0.009 0.000 1.154 320 F HN 0.209 nan 8.300 nan 0.000 0.453 321 K N 3.305 123.831 120.400 0.209 0.000 2.265 321 K HA 0.669 4.989 4.320 -0.000 0.000 0.267 321 K C -1.393 175.263 176.600 0.093 0.000 0.994 321 K CA -0.681 55.700 56.287 0.157 0.000 0.860 321 K CB 2.059 34.620 32.500 0.103 0.000 1.099 321 K HN 0.298 nan 8.250 nan 0.000 0.448 322 V N 2.691 122.667 119.914 0.103 0.000 2.487 322 V HA 0.266 4.386 4.120 -0.000 0.000 0.298 322 V C 0.262 176.403 176.094 0.078 0.000 1.028 322 V CA -0.915 61.380 62.300 -0.007 0.000 0.860 322 V CB 1.531 33.299 31.823 -0.092 0.000 0.991 322 V HN 0.911 nan 8.190 nan 0.000 0.427 323 T N 1.219 115.799 114.554 0.042 0.000 2.902 323 T HA 0.897 5.247 4.350 -0.000 0.000 0.280 323 T C 0.300 175.048 174.700 0.080 0.000 0.992 323 T CA 0.119 62.260 62.100 0.069 0.000 1.015 323 T CB 1.727 70.625 68.868 0.050 0.000 1.044 323 T HN 1.837 nan 8.240 nan 0.000 0.520 324 G N 0.560 109.416 108.800 0.093 0.000 2.354 324 G HA2 0.162 4.122 3.960 -0.000 0.000 0.582 324 G HA3 0.162 4.122 3.960 -0.000 0.000 0.582 324 G C -1.493 173.485 174.900 0.129 0.000 1.316 324 G CA -1.104 44.054 45.100 0.096 0.000 0.995 324 G HN 0.891 nan 8.290 nan 0.000 0.573 325 E N -0.064 120.206 120.200 0.116 0.000 2.283 325 E HA 0.283 4.633 4.350 -0.000 0.000 0.278 325 E C 0.046 176.755 176.600 0.182 0.000 1.027 325 E CA -0.624 55.862 56.400 0.142 0.000 0.843 325 E CB 1.566 31.324 29.700 0.097 0.000 1.062 325 E HN 0.512 nan 8.360 nan 0.000 0.401 326 W N 3.781 125.117 121.300 0.058 0.000 2.190 326 W HA 0.084 4.744 4.660 -0.000 0.000 0.330 326 W C -0.421 176.133 176.519 0.058 0.000 1.299 326 W CA -0.219 57.164 57.345 0.063 0.000 1.215 326 W CB 0.860 30.350 29.460 0.051 0.000 1.147 326 W HN 0.441 nan 8.180 nan 0.000 0.563 327 N N 4.411 122.660 118.700 -0.752 0.000 2.546 327 N HA 0.021 4.761 4.740 -0.000 0.000 0.238 327 N C 0.265 175.453 175.510 -0.537 0.000 0.984 327 N CA -0.032 52.734 53.050 -0.474 0.000 0.935 327 N CB 0.560 38.825 38.487 -0.369 0.000 1.122 327 N HN 0.389 nan 8.380 nan 0.000 0.510 328 D N 1.443 121.775 120.400 -0.113 0.000 2.348 328 D HA -0.130 4.510 4.640 -0.000 0.000 0.216 328 D C 0.762 177.083 176.300 0.034 0.000 0.970 328 D CA 0.614 54.676 54.000 0.103 0.000 0.889 328 D CB 0.495 41.421 40.800 0.210 0.000 0.912 328 D HN 0.610 nan 8.370 nan 0.000 0.524 329 D N 0.630 121.012 120.400 -0.031 0.000 2.103 329 D HA -0.062 4.578 4.640 -0.000 0.000 0.199 329 D C 2.298 178.578 176.300 -0.033 0.000 0.978 329 D CA 0.546 54.535 54.000 -0.018 0.000 0.829 329 D CB -0.065 40.719 40.800 -0.027 0.000 0.981 329 D HN 0.145 nan 8.370 nan 0.000 0.464 330 L N -0.987 120.179 121.223 -0.095 0.000 2.093 330 L HA 0.042 4.382 4.340 -0.000 0.000 0.208 330 L C 1.260 178.106 176.870 -0.040 0.000 1.085 330 L CA 0.545 55.333 54.840 -0.087 0.000 0.755 330 L CB -0.067 41.900 42.059 -0.153 0.000 0.904 330 L HN 0.174 nan 8.230 nan 0.000 0.435 331 M N -1.440 118.138 119.600 -0.037 0.000 2.373 331 M HA 0.308 4.788 4.480 -0.000 0.000 0.290 331 M C -1.524 174.993 176.300 0.362 0.000 1.143 331 M CA -0.150 55.240 55.300 0.149 0.000 0.949 331 M CB 2.400 35.129 32.600 0.215 0.000 1.756 331 M HN -0.247 nan 8.290 nan 0.000 0.494 332 T N 1.388 116.121 114.554 0.298 0.000 3.012 332 T HA 0.361 4.711 4.350 -0.000 0.000 0.330 332 T C -1.588 173.206 174.700 0.157 0.000 1.321 332 T CA -0.371 61.905 62.100 0.294 0.000 1.067 332 T CB 1.827 70.831 68.868 0.226 0.000 1.235 332 T HN 0.669 nan 8.240 nan 0.000 0.479 333 S N 3.427 119.183 115.700 0.093 0.000 2.485 333 S HA 0.284 4.754 4.470 -0.000 0.000 0.312 333 S C 1.537 176.157 174.600 0.034 0.000 1.102 333 S CA -0.626 57.597 58.200 0.038 0.000 1.066 333 S CB -0.247 62.943 63.200 -0.017 0.000 1.102 333 S HN 0.552 nan 8.310 nan 0.000 0.519 334 V N 4.931 124.869 119.914 0.040 0.000 2.343 334 V HA -0.008 4.112 4.120 -0.000 0.000 0.247 334 V C 0.768 176.873 176.094 0.018 0.000 1.051 334 V CA 1.326 63.645 62.300 0.032 0.000 1.036 334 V CB -0.454 31.388 31.823 0.032 0.000 0.654 334 V HN 0.737 nan 8.190 nan 0.000 0.451 335 L N -0.080 121.150 121.223 0.012 0.000 2.446 335 L HA 0.752 5.092 4.340 -0.000 0.000 0.268 335 L C -0.064 176.804 176.870 -0.004 0.000 0.975 335 L CA -0.393 54.449 54.840 0.004 0.000 0.848 335 L CB 1.051 43.113 42.059 0.005 0.000 1.225 335 L HN 0.041 nan 8.230 nan 0.000 0.410 336 A N 5.632 128.444 122.820 -0.012 0.000 2.406 336 A HA 0.593 4.913 4.320 -0.000 0.000 0.243 336 A C -2.241 175.332 177.584 -0.018 0.000 1.082 336 A CA -0.916 51.108 52.037 -0.022 0.000 0.786 336 A CB -0.712 18.269 19.000 -0.031 0.000 1.029 336 A HN 0.662 nan 8.150 nan 0.000 0.495 337 P HA 0.095 nan 4.420 nan 0.000 0.260 337 P C -0.381 176.909 177.300 -0.017 0.000 1.172 337 P CA 0.995 64.084 63.100 -0.019 0.000 0.760 337 P CB 0.319 32.005 31.700 -0.023 0.000 0.773 338 S N 1.291 116.983 115.700 -0.013 0.000 2.587 338 S HA 0.690 5.160 4.470 -0.000 0.000 0.269 338 S C 0.123 174.718 174.600 -0.009 0.000 1.154 338 S CA -0.735 57.459 58.200 -0.011 0.000 0.824 338 S CB 0.980 64.174 63.200 -0.010 0.000 1.118 338 S HN 0.489 nan 8.310 nan 0.000 0.462 339 G N 0.000 108.795 108.800 -0.008 0.000 5.446 339 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 339 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925