REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2e86_1_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 WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSGT 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 0.000 177.606 177.584 0.036 0.000 1.274 4 A CA 0.000 52.076 52.037 0.065 0.000 0.836 4 A CB 0.000 19.068 19.000 0.113 0.000 0.831 5 T N -0.092 114.469 114.554 0.012 0.000 2.828 5 T HA 0.590 4.940 4.350 -0.000 0.000 0.290 5 T C 1.559 176.242 174.700 -0.028 0.000 1.019 5 T CA 0.329 62.427 62.100 -0.004 0.000 1.031 5 T CB 1.271 70.135 68.868 -0.007 0.000 1.001 5 T HN 2.024 nan 8.240 nan 0.000 0.531 6 A N 1.259 124.060 122.820 -0.032 0.000 1.908 6 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 6 A C 2.667 180.214 177.584 -0.062 0.000 1.181 6 A CA 2.105 54.110 52.037 -0.053 0.000 0.627 6 A CB -1.613 17.364 19.000 -0.039 0.000 0.818 6 A HN 1.277 nan 8.150 nan 0.000 0.445 7 A N -0.417 122.377 122.820 -0.044 0.000 1.902 7 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 7 A C 1.925 179.479 177.584 -0.049 0.000 1.181 7 A CA 1.787 53.799 52.037 -0.042 0.000 0.623 7 A CB -0.537 18.446 19.000 -0.029 0.000 0.818 7 A HN 0.638 nan 8.150 nan 0.000 0.443 8 E N -0.330 119.843 120.200 -0.044 0.000 2.077 8 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 8 E C 1.851 178.406 176.600 -0.076 0.000 0.989 8 E CA 1.304 57.679 56.400 -0.041 0.000 0.800 8 E CB -0.279 29.411 29.700 -0.017 0.000 0.746 8 E HN 0.709 nan 8.360 nan 0.000 0.452 9 I N 0.961 121.455 120.570 -0.127 0.000 2.226 9 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 9 I C 2.453 178.445 176.117 -0.209 0.000 1.100 9 I CA 0.907 62.053 61.300 -0.257 0.000 1.374 9 I CB -0.280 37.476 38.000 -0.407 0.000 1.057 9 I HN 0.088 nan 8.210 nan 0.000 0.413 10 A N 0.675 123.408 122.820 -0.144 0.000 2.019 10 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 10 A C 2.420 179.952 177.584 -0.086 0.000 1.164 10 A CA 1.709 53.681 52.037 -0.109 0.000 0.644 10 A CB -0.624 18.328 19.000 -0.081 0.000 0.805 10 A HN 0.440 nan 8.150 nan 0.000 0.449 11 A N -0.805 121.970 122.820 -0.075 0.000 2.169 11 A HA 0.391 4.711 4.320 -0.000 0.000 0.212 11 A C 0.945 178.497 177.584 -0.052 0.000 1.153 11 A CA -0.118 51.887 52.037 -0.054 0.000 0.756 11 A CB -0.344 18.632 19.000 -0.041 0.000 0.813 11 A HN 0.440 nan 8.150 nan 0.000 0.471 12 L N 0.818 122.000 121.223 -0.068 0.000 2.439 12 L HA 0.211 4.551 4.340 -0.000 0.000 0.269 12 L C -2.152 174.687 176.870 -0.051 0.000 1.179 12 L CA -1.840 52.969 54.840 -0.051 0.000 0.828 12 L CB 0.162 42.188 42.059 -0.056 0.000 1.106 12 L HN 0.064 nan 8.230 nan 0.000 0.467 13 P HA 0.178 nan 4.420 nan 0.000 0.269 13 P C -1.000 176.271 177.300 -0.049 0.000 1.209 13 P CA -0.279 62.797 63.100 -0.039 0.000 0.776 13 P CB 0.586 32.268 31.700 -0.030 0.000 0.876 14 R N 1.581 122.045 120.500 -0.059 0.000 2.460 14 R HA 0.503 4.843 4.340 -0.000 0.000 0.303 14 R C -0.362 175.888 176.300 -0.082 0.000 0.968 14 R CA -0.471 55.584 56.100 -0.075 0.000 0.889 14 R CB 1.179 31.432 30.300 -0.079 0.000 1.123 14 R HN 0.420 nan 8.270 nan 0.000 0.455 15 Q N 2.067 121.801 119.800 -0.110 0.000 2.290 15 Q HA 0.328 4.668 4.340 -0.000 0.000 0.269 15 Q C -1.293 174.584 176.000 -0.205 0.000 1.016 15 Q CA -0.994 54.732 55.803 -0.128 0.000 0.754 15 Q CB 1.346 30.022 28.738 -0.103 0.000 1.247 15 Q HN 0.226 nan 8.270 nan 0.000 0.451 16 K N 2.699 122.991 120.400 -0.180 0.000 2.258 16 K HA 0.378 4.698 4.320 -0.000 0.000 0.284 16 K C -1.530 174.918 176.600 -0.254 0.000 1.051 16 K CA -0.218 55.937 56.287 -0.221 0.000 0.923 16 K CB 1.070 33.487 32.500 -0.137 0.000 1.046 16 K HN 0.391 nan 8.250 nan 0.000 0.474 17 V N 4.229 123.899 119.914 -0.407 0.000 2.513 17 V HA 0.296 4.416 4.120 -0.000 0.000 0.299 17 V C -0.512 175.459 176.094 -0.205 0.000 1.035 17 V CA -0.894 61.175 62.300 -0.385 0.000 0.889 17 V CB 1.564 32.959 31.823 -0.714 0.000 0.988 17 V HN 0.742 nan 8.190 nan 0.000 0.440 18 E N 3.738 123.882 120.200 -0.095 0.000 2.167 18 E HA 0.464 4.814 4.350 -0.000 0.000 0.284 18 E C -0.545 176.097 176.600 0.071 0.000 1.016 18 E CA -0.070 56.333 56.400 0.005 0.000 0.817 18 E CB 1.006 30.719 29.700 0.021 0.000 1.080 18 E HN 0.485 nan 8.360 nan 0.000 0.397 19 L N 2.900 124.203 121.223 0.134 0.000 2.436 19 L HA 0.359 4.699 4.340 -0.000 0.000 0.265 19 L C 0.095 177.084 176.870 0.199 0.000 1.168 19 L CA -0.587 54.379 54.840 0.211 0.000 0.815 19 L CB 0.512 42.698 42.059 0.213 0.000 1.109 19 L HN 0.340 nan 8.230 nan 0.000 0.462 20 V N -2.120 117.941 119.914 0.246 0.000 3.046 20 V HA 0.531 4.651 4.120 -0.000 0.000 0.316 20 V C -0.752 175.485 176.094 0.237 0.000 1.104 20 V CA -1.081 61.348 62.300 0.216 0.000 1.006 20 V CB 1.986 33.940 31.823 0.218 0.000 1.058 20 V HN 0.527 nan 8.190 nan 0.000 0.440 21 D N 2.840 123.378 120.400 0.230 0.000 2.350 21 D HA 0.410 5.050 4.640 -0.000 0.000 0.249 21 D C -2.517 173.950 176.300 0.278 0.000 1.119 21 D CA -1.156 52.981 54.000 0.229 0.000 0.886 21 D CB 1.214 42.129 40.800 0.191 0.000 1.195 21 D HN 0.505 nan 8.370 nan 0.000 0.437 22 P HA 0.039 nan 4.420 nan 0.000 0.268 22 P C -1.859 175.442 177.300 0.001 0.000 1.208 22 P CA -0.828 62.342 63.100 0.116 0.000 0.777 22 P CB 0.135 31.857 31.700 0.037 0.000 0.875 23 P HA 0.058 nan 4.420 nan 0.000 0.253 23 P C -0.269 176.954 177.300 -0.127 0.000 1.260 23 P CA 0.281 63.240 63.100 -0.235 0.000 0.800 23 P CB 0.080 31.537 31.700 -0.404 0.000 1.162 24 F N 0.003 120.060 119.950 0.178 0.000 2.403 24 F HA 0.268 4.795 4.527 0.000 0.000 0.320 24 F C 1.089 176.965 175.800 0.127 0.000 1.176 24 F CA -0.553 57.528 58.000 0.135 0.000 1.206 24 F CB 0.511 39.576 39.000 0.109 0.000 1.235 24 F HN -0.362 nan 8.300 nan 0.000 0.565 25 V N 0.620 120.703 119.914 0.282 0.000 2.656 25 V HA 0.197 4.317 4.120 -0.000 0.000 0.307 25 V C -0.087 176.112 176.094 0.176 0.000 1.051 25 V CA -1.097 61.295 62.300 0.154 0.000 0.893 25 V CB 1.490 33.344 31.823 0.052 0.000 0.999 25 V HN 0.805 nan 8.190 nan 0.000 0.426 26 H N 2.901 122.110 119.070 0.231 0.000 2.913 26 H HA 0.425 4.981 4.556 0.000 0.000 0.365 26 H C 0.249 175.756 175.328 0.298 0.000 1.155 26 H CA 0.040 56.224 56.048 0.227 0.000 1.417 26 H CB 0.891 30.787 29.762 0.223 0.000 1.386 26 H HN 0.800 nan 8.280 nan 0.000 0.614 27 A N 3.631 126.669 122.820 0.364 0.000 2.540 27 A HA 0.165 4.485 4.320 -0.000 0.000 0.239 27 A C 0.211 178.019 177.584 0.374 0.000 1.061 27 A CA 0.452 52.632 52.037 0.238 0.000 0.758 27 A CB -0.344 18.741 19.000 0.141 0.000 0.991 27 A HN 1.043 nan 8.150 nan 0.000 0.502 28 H N -1.343 117.812 119.070 0.141 0.000 0.000 28 H HA 0.882 5.438 4.556 -0.000 0.000 0.000 28 H C -0.447 174.954 175.328 0.121 0.000 0.000 28 H CA -0.397 55.747 56.048 0.159 0.000 0.000 28 H CB 0.942 30.774 29.762 0.116 0.000 0.000 28 H HN 1.557 nan 8.280 nan 0.000 0.000 29 S N -0.890 nan 115.700 nan 0.000 0.000 29 S HA 0.483 4.953 4.470 -0.000 0.000 0.000 29 S C -0.234 nan 174.600 nan 0.000 0.000 29 S CA 0.090 58.301 58.200 0.018 0.000 0.000 29 S CB 1.319 64.590 63.200 0.119 0.000 0.000 29 S HN 0.702 nan 8.310 nan 0.000 0.000 30 Q N -1.452 118.408 119.800 0.099 0.000 0.000 30 Q HA 0.142 4.482 4.340 -0.000 0.000 0.000 30 Q C -0.855 175.277 176.000 0.220 0.000 0.000 30 Q CA 0.292 56.164 55.803 0.116 0.000 0.000 30 Q CB 0.260 28.879 28.738 -0.199 0.000 0.000 30 Q HN 0.556 nan 8.270 nan 0.000 0.000 31 V N 2.538 122.485 119.914 0.055 0.000 2.498 31 V HA 0.516 4.636 4.120 -0.000 0.000 0.279 31 V C 0.275 176.269 176.094 -0.166 0.000 1.048 31 V CA -0.112 62.180 62.300 -0.014 0.000 0.967 31 V CB 1.072 32.866 31.823 -0.048 0.000 0.988 31 V HN 0.357 nan 8.190 nan 0.000 0.473 32 A N 4.735 127.296 122.820 -0.431 0.000 2.540 32 A HA 0.200 4.520 4.320 -0.000 0.000 0.239 32 A C 0.371 177.784 177.584 -0.285 0.000 1.061 32 A CA -0.025 51.595 52.037 -0.695 0.000 0.758 32 A CB -0.093 18.552 19.000 -0.592 0.000 0.991 32 A HN 0.878 nan 8.150 nan 0.000 0.502 33 E N 1.639 121.710 120.200 -0.216 0.000 2.055 33 E HA 0.480 4.830 4.350 -0.000 0.000 0.274 33 E C 0.674 177.223 176.600 -0.085 0.000 0.949 33 E CA 0.399 56.734 56.400 -0.108 0.000 0.775 33 E CB 0.900 30.561 29.700 -0.065 0.000 1.097 33 E HN 1.336 nan 8.360 nan 0.000 0.404 34 G N 2.501 111.258 108.800 -0.071 0.000 2.725 34 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.220 34 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.220 34 G C 0.336 175.206 174.900 -0.050 0.000 1.357 34 G CA -0.760 44.310 45.100 -0.050 0.000 0.866 34 G HN 0.692 nan 8.290 nan 0.000 0.548 35 G N -0.182 108.600 108.800 -0.030 0.000 2.588 35 G HA2 0.646 4.606 3.960 -0.000 0.000 0.278 35 G HA3 0.646 4.606 3.960 -0.000 0.000 0.278 35 G C -2.057 172.840 174.900 -0.006 0.000 1.307 35 G CA -0.144 44.946 45.100 -0.017 0.000 1.016 35 G HN 0.716 nan 8.290 nan 0.000 0.503 36 P HA 0.173 nan 4.420 nan 0.000 0.266 36 P C -0.417 176.920 177.300 0.062 0.000 1.195 36 P CA 0.357 63.484 63.100 0.046 0.000 0.768 36 P CB 0.525 32.272 31.700 0.078 0.000 0.838 37 K N 0.254 120.698 120.400 0.073 0.000 2.480 37 K HA 0.593 4.913 4.320 -0.000 0.000 0.258 37 K C -1.380 175.270 176.600 0.083 0.000 0.990 37 K CA -1.132 55.185 56.287 0.051 0.000 0.857 37 K CB 1.186 33.691 32.500 0.009 0.000 1.384 37 K HN -0.012 nan 8.250 nan 0.000 0.446 38 V N 2.107 122.031 119.914 0.017 0.000 2.334 38 V HA 0.138 4.258 4.120 -0.000 0.000 0.267 38 V C -0.370 175.678 176.094 -0.076 0.000 1.040 38 V CA -0.755 61.538 62.300 -0.013 0.000 0.866 38 V CB 1.004 32.775 31.823 -0.087 0.000 1.019 38 V HN 0.484 nan 8.190 nan 0.000 0.468 39 V N 5.359 125.216 119.914 -0.094 0.000 2.406 39 V HA 0.313 4.433 4.120 -0.000 0.000 0.272 39 V C 0.287 176.175 176.094 -0.343 0.000 1.043 39 V CA -0.562 61.606 62.300 -0.220 0.000 0.915 39 V CB 1.054 32.782 31.823 -0.158 0.000 0.988 39 V HN 0.870 nan 8.190 nan 0.000 0.466 40 E N 4.637 124.563 120.200 -0.456 0.000 2.156 40 E HA 0.591 4.941 4.350 -0.000 0.000 0.279 40 E C -1.337 174.920 176.600 -0.571 0.000 0.965 40 E CA -0.229 55.956 56.400 -0.359 0.000 0.789 40 E CB 1.541 31.115 29.700 -0.210 0.000 1.098 40 E HN 0.549 nan 8.360 nan 0.000 0.397 41 F N 0.635 120.542 119.950 -0.073 0.000 2.546 41 F HA 0.438 4.965 4.527 0.000 0.000 0.320 41 F C 0.251 176.035 175.800 -0.027 0.000 1.076 41 F CA -0.753 57.212 58.000 -0.059 0.000 0.928 41 F CB 2.380 41.345 39.000 -0.058 0.000 1.189 41 F HN 0.154 nan 8.300 nan 0.000 0.465 42 T N 3.661 118.324 114.554 0.182 0.000 2.848 42 T HA 0.631 4.981 4.350 -0.000 0.000 0.285 42 T C -0.615 174.160 174.700 0.125 0.000 0.995 42 T CA -0.640 61.532 62.100 0.120 0.000 0.970 42 T CB 1.150 70.062 68.868 0.073 0.000 0.976 42 T HN 0.403 nan 8.240 nan 0.000 0.441 43 M N 2.881 122.550 119.600 0.115 0.000 2.327 43 M HA 0.487 4.967 4.480 -0.000 0.000 0.298 43 M C -1.041 175.338 176.300 0.131 0.000 1.065 43 M CA -1.011 54.366 55.300 0.128 0.000 0.916 43 M CB 2.503 35.186 32.600 0.138 0.000 1.630 43 M HN 0.240 nan 8.290 nan 0.000 0.442 44 V N 4.294 124.275 119.914 0.112 0.000 2.407 44 V HA 0.425 4.545 4.120 -0.000 0.000 0.278 44 V C 0.017 176.151 176.094 0.067 0.000 1.037 44 V CA -0.592 61.758 62.300 0.083 0.000 0.900 44 V CB 1.503 33.362 31.823 0.060 0.000 0.983 44 V HN 0.690 nan 8.190 nan 0.000 0.459 45 I N 4.785 125.366 120.570 0.017 0.000 2.441 45 I HA 0.288 4.458 4.170 -0.000 0.000 0.287 45 I C 0.227 176.280 176.117 -0.107 0.000 1.049 45 I CA 0.077 61.308 61.300 -0.115 0.000 1.381 45 I CB 0.595 38.432 38.000 -0.271 0.000 1.409 45 I HN 0.520 nan 8.210 nan 0.000 0.523 46 E N 6.412 126.538 120.200 -0.123 0.000 2.185 46 E HA 0.285 4.635 4.350 -0.000 0.000 0.261 46 E C -0.958 175.575 176.600 -0.111 0.000 0.879 46 E CA -0.581 55.771 56.400 -0.080 0.000 0.756 46 E CB 1.597 31.278 29.700 -0.032 0.000 1.152 46 E HN 0.492 nan 8.360 nan 0.000 0.416 47 E N 3.029 123.182 120.200 -0.078 0.000 2.217 47 E HA 0.141 4.491 4.350 -0.000 0.000 0.279 47 E C -0.110 176.482 176.600 -0.013 0.000 1.068 47 E CA 0.052 56.421 56.400 -0.050 0.000 0.882 47 E CB 0.571 30.273 29.700 0.004 0.000 1.039 47 E HN 0.291 nan 8.360 nan 0.000 0.418 48 K N 1.896 122.282 120.400 -0.023 0.000 2.542 48 K HA 0.388 4.708 4.320 -0.000 0.000 0.259 48 K C -1.003 175.554 176.600 -0.071 0.000 0.932 48 K CA -1.060 55.211 56.287 -0.027 0.000 0.820 48 K CB 1.638 34.117 32.500 -0.035 0.000 1.345 48 K HN 0.040 nan 8.250 nan 0.000 0.432 49 K N 2.949 123.282 120.400 -0.111 0.000 2.379 49 K HA 0.264 4.584 4.320 -0.000 0.000 0.284 49 K C 0.099 176.595 176.600 -0.173 0.000 1.044 49 K CA -0.258 55.889 56.287 -0.232 0.000 0.974 49 K CB 0.274 32.626 32.500 -0.247 0.000 0.962 49 K HN 0.611 nan 8.250 nan 0.000 0.474 50 I N -1.150 119.295 120.570 -0.209 0.000 2.785 50 I HA 0.483 4.653 4.170 -0.000 0.000 0.302 50 I C -0.669 175.316 176.117 -0.219 0.000 1.069 50 I CA -1.335 59.859 61.300 -0.176 0.000 1.045 50 I CB 1.890 39.802 38.000 -0.147 0.000 1.236 50 I HN 0.084 nan 8.210 nan 0.000 0.429 51 V N 5.174 124.984 119.914 -0.173 0.000 2.394 51 V HA 0.306 4.426 4.120 -0.000 0.000 0.282 51 V C 0.841 176.819 176.094 -0.192 0.000 1.031 51 V CA -0.349 61.843 62.300 -0.181 0.000 0.881 51 V CB 1.479 33.231 31.823 -0.118 0.000 0.982 51 V HN 0.828 nan 8.190 nan 0.000 0.451 52 I N 0.459 120.868 120.570 -0.269 0.000 4.082 52 I HA 0.469 4.639 4.170 -0.000 0.000 0.337 52 I C 0.074 176.091 176.117 -0.166 0.000 1.352 52 I CA -0.085 61.051 61.300 -0.274 0.000 1.097 52 I CB 0.571 38.250 38.000 -0.535 0.000 1.048 52 I HN 0.665 nan 8.210 nan 0.000 0.393 53 D N -1.313 119.015 120.400 -0.120 0.000 2.643 53 D HA 0.193 4.833 4.640 -0.000 0.000 0.283 53 D C -0.227 176.062 176.300 -0.018 0.000 1.242 53 D CA -0.556 53.428 54.000 -0.026 0.000 0.863 53 D CB 0.562 41.399 40.800 0.061 0.000 1.382 53 D HN -0.219 nan 8.370 nan 0.000 0.444 54 D N -0.477 119.926 120.400 0.006 0.000 2.312 54 D HA 0.070 4.710 4.640 -0.000 0.000 0.211 54 D C 1.790 178.097 176.300 0.012 0.000 0.964 54 D CA 1.395 55.398 54.000 0.005 0.000 0.877 54 D CB -0.252 40.555 40.800 0.011 0.000 0.924 54 D HN 0.507 nan 8.370 nan 0.000 0.515 55 A N -0.170 122.668 122.820 0.031 0.000 2.066 55 A HA 0.319 4.639 4.320 -0.000 0.000 0.218 55 A C 1.840 179.438 177.584 0.024 0.000 1.157 55 A CA 1.359 53.422 52.037 0.043 0.000 0.670 55 A CB -0.192 18.864 19.000 0.093 0.000 0.804 55 A HN 0.274 nan 8.150 nan 0.000 0.453 56 G N -1.720 107.078 108.800 -0.004 0.000 2.134 56 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.209 56 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.209 56 G C 0.227 175.094 174.900 -0.054 0.000 0.993 56 G CA 0.119 45.201 45.100 -0.031 0.000 0.669 56 G HN 0.569 nan 8.290 nan 0.000 0.519 57 T N 1.527 116.040 114.554 -0.069 0.000 2.908 57 T HA 0.366 4.716 4.350 -0.000 0.000 0.301 57 T C 0.428 174.988 174.700 -0.234 0.000 1.019 57 T CA 0.638 62.654 62.100 -0.141 0.000 1.152 57 T CB 1.046 69.743 68.868 -0.286 0.000 0.966 57 T HN 0.451 nan 8.240 nan 0.000 0.540 58 E N 1.572 121.653 120.200 -0.199 0.000 2.214 58 E HA 0.570 4.920 4.350 -0.000 0.000 0.274 58 E C -0.859 175.568 176.600 -0.289 0.000 0.977 58 E CA -0.807 55.451 56.400 -0.237 0.000 0.827 58 E CB 1.776 31.369 29.700 -0.179 0.000 1.130 58 E HN 0.241 nan 8.360 nan 0.000 0.394 59 V N 2.707 122.398 119.914 -0.371 0.000 2.656 59 V HA 0.113 4.233 4.120 -0.000 0.000 0.307 59 V C -0.563 175.357 176.094 -0.290 0.000 1.051 59 V CA -0.807 61.282 62.300 -0.350 0.000 0.893 59 V CB 1.808 33.225 31.823 -0.677 0.000 0.999 59 V HN 0.704 nan 8.190 nan 0.000 0.426 60 H N 3.822 122.836 119.070 -0.094 0.000 3.109 60 H HA 0.399 4.955 4.556 -0.000 0.000 0.266 60 H C 0.482 175.732 175.328 -0.131 0.000 1.334 60 H CA 0.159 56.161 56.048 -0.077 0.000 1.456 60 H CB 0.833 30.584 29.762 -0.018 0.000 1.587 60 H HN 0.773 nan 8.280 nan 0.000 0.500 61 A N 4.007 126.782 122.820 -0.075 0.000 2.351 61 A HA 0.393 4.713 4.320 -0.000 0.000 0.257 61 A C 0.444 177.954 177.584 -0.124 0.000 1.087 61 A CA -0.333 51.657 52.037 -0.078 0.000 0.798 61 A CB 0.417 19.384 19.000 -0.055 0.000 1.033 61 A HN 0.701 nan 8.150 nan 0.000 0.488 62 M N 2.096 121.589 119.600 -0.179 0.000 2.043 62 M HA 0.483 4.963 4.480 -0.000 0.000 0.322 62 M C -0.262 175.866 176.300 -0.287 0.000 0.962 62 M CA 0.037 55.171 55.300 -0.277 0.000 0.927 62 M CB 1.710 34.093 32.600 -0.363 0.000 1.466 62 M HN 0.719 nan 8.290 nan 0.000 0.412 63 A N 3.389 126.053 122.820 -0.260 0.000 2.310 63 A HA 0.743 5.063 4.320 -0.000 0.000 0.304 63 A C -0.910 176.597 177.584 -0.128 0.000 1.231 63 A CA -0.551 51.400 52.037 -0.145 0.000 0.799 63 A CB 0.380 19.354 19.000 -0.044 0.000 1.162 63 A HN 0.674 nan 8.150 nan 0.000 0.486 64 F N 2.265 122.220 119.950 0.009 0.000 2.590 64 F HA 0.096 4.623 4.527 -0.000 0.000 0.389 64 F C 1.472 177.308 175.800 0.061 0.000 1.049 64 F CA 1.449 59.477 58.000 0.046 0.000 1.199 64 F CB 0.067 39.158 39.000 0.152 0.000 1.058 64 F HN 0.856 nan 8.300 nan 0.000 0.556 65 N N 1.975 120.813 118.700 0.229 0.000 2.753 65 N HA -0.221 4.519 4.740 -0.000 0.000 0.251 65 N C 0.973 176.551 175.510 0.114 0.000 1.097 65 N CA 1.358 54.504 53.050 0.161 0.000 0.786 65 N CB -1.101 37.495 38.487 0.182 0.000 1.137 65 N HN 1.145 nan 8.380 nan 0.000 0.566 66 G N -2.389 106.459 108.800 0.079 0.000 2.162 66 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 66 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 66 G C 0.121 175.053 174.900 0.054 0.000 0.976 66 G CA 1.416 46.544 45.100 0.046 0.000 0.655 66 G HN 1.404 nan 8.290 nan 0.000 0.533 67 T N -2.778 111.828 114.554 0.087 0.000 2.907 67 T HA 0.722 5.072 4.350 -0.000 0.000 0.292 67 T C -0.651 174.102 174.700 0.088 0.000 1.043 67 T CA -0.521 61.629 62.100 0.084 0.000 1.003 67 T CB 3.011 71.942 68.868 0.105 0.000 1.084 67 T HN 0.832 nan 8.240 nan 0.000 0.483 68 V N 4.014 123.967 119.914 0.064 0.000 2.376 68 V HA 0.483 4.603 4.120 -0.000 0.000 0.287 68 V C -2.094 174.005 176.094 0.009 0.000 1.015 68 V CA -1.853 60.480 62.300 0.055 0.000 0.834 68 V CB 1.341 33.218 31.823 0.090 0.000 1.001 68 V HN 0.845 nan 8.190 nan 0.000 0.428 69 P HA 0.222 nan 4.420 nan 0.000 0.274 69 P C 0.393 177.773 177.300 0.133 0.000 1.256 69 P CA 0.020 63.135 63.100 0.024 0.000 0.795 69 P CB 0.911 32.590 31.700 -0.035 0.000 1.038 70 G N 0.843 109.762 108.800 0.197 0.000 2.664 70 G HA2 0.252 4.212 3.960 -0.000 0.000 0.242 70 G HA3 0.252 4.212 3.960 -0.000 0.000 0.242 70 G C -2.254 172.833 174.900 0.312 0.000 1.225 70 G CA -0.786 44.502 45.100 0.313 0.000 0.849 70 G HN 0.425 nan 8.290 nan 0.000 0.581 71 P HA 0.132 nan 4.420 nan 0.000 0.274 71 P C -0.400 177.011 177.300 0.185 0.000 1.237 71 P CA -0.615 62.643 63.100 0.263 0.000 0.793 71 P CB 1.146 32.975 31.700 0.216 0.000 0.977 72 L N 2.592 123.863 121.223 0.080 0.000 2.313 72 L HA 0.248 4.588 4.340 -0.000 0.000 0.282 72 L C 0.278 177.129 176.870 -0.032 0.000 1.092 72 L CA 0.189 54.946 54.840 -0.139 0.000 0.831 72 L CB -0.267 41.610 42.059 -0.303 0.000 1.159 72 L HN 0.289 nan 8.230 nan 0.000 0.442 73 M N 5.090 124.616 119.600 -0.123 0.000 2.209 73 M HA 0.420 4.900 4.480 -0.000 0.000 0.355 73 M C -0.911 175.362 176.300 -0.046 0.000 1.171 73 M CA -0.530 54.608 55.300 -0.270 0.000 1.069 73 M CB 1.541 33.599 32.600 -0.903 0.000 1.622 73 M HN 0.270 nan 8.290 nan 0.000 0.459 74 V N 4.737 124.813 119.914 0.271 0.000 2.409 74 V HA 0.686 4.806 4.120 -0.000 0.000 0.291 74 V C -0.201 176.024 176.094 0.218 0.000 1.020 74 V CA -0.701 61.626 62.300 0.045 0.000 0.848 74 V CB 1.569 33.168 31.823 -0.373 0.000 0.990 74 V HN 0.756 nan 8.190 nan 0.000 0.430 75 V N 1.911 121.855 119.914 0.051 0.000 3.156 75 V HA 0.741 4.861 4.120 -0.000 0.000 0.311 75 V C -0.960 175.058 176.094 -0.125 0.000 1.208 75 V CA -0.897 61.438 62.300 0.058 0.000 1.063 75 V CB 2.243 34.103 31.823 0.062 0.000 1.098 75 V HN 0.818 nan 8.190 nan 0.000 0.452 76 H N -0.291 118.810 119.070 0.051 0.000 2.616 76 H HA 0.546 5.102 4.556 -0.000 0.000 0.353 76 H C -0.166 175.168 175.328 0.009 0.000 1.170 76 H CA -0.301 55.773 56.048 0.044 0.000 1.212 76 H CB 1.287 31.072 29.762 0.039 0.000 1.653 76 H HN 0.897 nan 8.280 nan 0.000 0.537 77 Q N 1.334 121.220 119.800 0.143 0.000 2.283 77 Q HA -0.116 4.224 4.340 -0.000 0.000 0.301 77 Q C -0.354 175.651 176.000 0.008 0.000 1.063 77 Q CA 0.642 56.483 55.803 0.064 0.000 0.952 77 Q CB 0.151 28.941 28.738 0.085 0.000 1.166 77 Q HN 0.734 nan 8.270 nan 0.000 0.381 78 D N 1.571 121.921 120.400 -0.083 0.000 3.028 78 D HA -0.170 4.470 4.640 -0.000 0.000 0.207 78 D C -0.808 175.353 176.300 -0.231 0.000 1.100 78 D CA 1.132 55.029 54.000 -0.173 0.000 0.995 78 D CB -0.621 40.126 40.800 -0.088 0.000 1.108 78 D HN 0.604 nan 8.370 nan 0.000 0.421 79 D N -0.658 119.651 120.400 -0.151 0.000 2.371 79 D HA 0.202 4.842 4.640 -0.000 0.000 0.242 79 D C 0.423 176.511 176.300 -0.354 0.000 1.218 79 D CA 0.326 54.253 54.000 -0.121 0.000 0.945 79 D CB 0.239 41.030 40.800 -0.016 0.000 1.137 79 D HN 0.062 nan 8.370 nan 0.000 0.464 80 Y N 0.034 120.237 120.300 -0.160 0.000 2.360 80 Y HA 0.377 4.927 4.550 0.000 0.000 0.337 80 Y C 0.241 175.932 175.900 -0.348 0.000 1.039 80 Y CA -0.781 57.158 58.100 -0.269 0.000 1.109 80 Y CB 1.245 39.591 38.460 -0.190 0.000 1.201 80 Y HN 0.115 nan 8.280 nan 0.000 0.458 81 L N 3.682 124.582 121.223 -0.538 0.000 2.264 81 L HA 0.434 4.774 4.340 -0.000 0.000 0.289 81 L C -0.508 176.135 176.870 -0.378 0.000 1.044 81 L CA -0.329 54.205 54.840 -0.510 0.000 0.807 81 L CB 0.812 42.309 42.059 -0.937 0.000 1.192 81 L HN 0.714 nan 8.230 nan 0.000 0.425 82 E N 5.112 125.236 120.200 -0.126 0.000 2.141 82 E HA 0.290 4.640 4.350 -0.000 0.000 0.259 82 E C -1.538 175.082 176.600 0.033 0.000 0.883 82 E CA -0.787 55.577 56.400 -0.060 0.000 0.744 82 E CB 1.400 31.061 29.700 -0.064 0.000 1.150 82 E HN 0.493 nan 8.360 nan 0.000 0.420 83 L N 4.211 125.475 121.223 0.068 0.000 2.272 83 L HA 0.426 4.766 4.340 -0.000 0.000 0.289 83 L C -0.711 176.225 176.870 0.111 0.000 1.032 83 L CA -0.034 54.890 54.840 0.140 0.000 0.810 83 L CB 1.732 43.915 42.059 0.207 0.000 1.205 83 L HN 0.358 nan 8.230 nan 0.000 0.422 84 T N 6.580 121.193 114.554 0.098 0.000 2.727 84 T HA 0.423 4.773 4.350 -0.000 0.000 0.298 84 T C -0.529 174.229 174.700 0.098 0.000 0.942 84 T CA -0.023 62.126 62.100 0.082 0.000 0.997 84 T CB 0.349 69.252 68.868 0.058 0.000 0.917 84 T HN 0.440 nan 8.240 nan 0.000 0.487 85 L N 5.855 127.141 121.223 0.105 0.000 2.313 85 L HA 0.654 4.994 4.340 -0.000 0.000 0.283 85 L C -1.037 175.898 176.870 0.108 0.000 1.013 85 L CA -0.508 54.406 54.840 0.123 0.000 0.816 85 L CB 0.785 42.933 42.059 0.149 0.000 1.236 85 L HN 0.586 nan 8.230 nan 0.000 0.419 86 I N 4.555 125.188 120.570 0.104 0.000 2.406 86 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 86 I C -0.515 175.651 176.117 0.080 0.000 0.999 86 I CA -0.572 60.778 61.300 0.083 0.000 1.124 86 I CB 1.727 39.768 38.000 0.067 0.000 1.289 86 I HN 0.540 nan 8.210 nan 0.000 0.441 87 N N 8.618 127.368 118.700 0.083 0.000 2.621 87 N HA 0.369 5.109 4.740 -0.000 0.000 0.237 87 N C -2.635 172.920 175.510 0.074 0.000 0.997 87 N CA -2.208 50.898 53.050 0.093 0.000 0.918 87 N CB 1.126 39.698 38.487 0.143 0.000 1.122 87 N HN 0.191 nan 8.380 nan 0.000 0.510 88 P HA 0.042 nan 4.420 nan 0.000 0.269 88 P C 0.382 177.711 177.300 0.049 0.000 1.215 88 P CA 0.090 63.218 63.100 0.047 0.000 0.780 88 P CB 0.735 32.457 31.700 0.037 0.000 0.898 89 E N 0.656 120.880 120.200 0.040 0.000 2.401 89 E HA -0.150 4.200 4.350 -0.000 0.000 0.199 89 E C 0.968 177.589 176.600 0.035 0.000 1.023 89 E CA 1.414 57.835 56.400 0.036 0.000 0.859 89 E CB -0.921 28.796 29.700 0.029 0.000 0.780 89 E HN 0.490 nan 8.360 nan 0.000 0.523 90 T N -1.548 113.027 114.554 0.035 0.000 3.055 90 T HA -0.019 4.331 4.350 -0.000 0.000 0.265 90 T C 0.854 175.579 174.700 0.040 0.000 1.111 90 T CA 0.005 62.125 62.100 0.034 0.000 1.118 90 T CB -0.206 68.680 68.868 0.029 0.000 0.909 90 T HN -0.035 nan 8.240 nan 0.000 0.501 91 N N 2.146 120.877 118.700 0.052 0.000 2.424 91 N HA 0.244 4.984 4.740 -0.000 0.000 0.257 91 N C 1.395 176.943 175.510 0.063 0.000 1.250 91 N CA 0.603 53.696 53.050 0.072 0.000 0.946 91 N CB 1.311 39.868 38.487 0.117 0.000 1.175 91 N HN 0.502 nan 8.380 nan 0.000 0.477 92 T N -2.885 111.708 114.554 0.064 0.000 2.971 92 T HA 0.334 4.684 4.350 -0.000 0.000 0.252 92 T C 0.692 175.401 174.700 0.016 0.000 1.022 92 T CA 0.073 62.196 62.100 0.037 0.000 0.980 92 T CB 0.071 68.959 68.868 0.033 0.000 1.044 92 T HN 0.202 nan 8.240 nan 0.000 0.501 93 L N 1.644 122.864 121.223 -0.006 0.000 2.330 93 L HA 0.601 4.941 4.340 -0.000 0.000 0.271 93 L C 0.195 176.901 176.870 -0.274 0.000 1.013 93 L CA -1.387 53.377 54.840 -0.128 0.000 0.816 93 L CB 1.903 43.858 42.059 -0.175 0.000 1.287 93 L HN 0.148 nan 8.230 nan 0.000 0.435 94 M N 2.245 121.705 119.600 -0.232 0.000 2.238 94 M HA 0.252 4.732 4.480 -0.000 0.000 0.347 94 M C -1.004 175.046 176.300 -0.418 0.000 1.173 94 M CA 0.482 55.658 55.300 -0.206 0.000 1.147 94 M CB 0.171 32.711 32.600 -0.099 0.000 1.547 94 M HN 0.538 nan 8.290 nan 0.000 0.455 95 H N 2.852 121.942 119.070 0.034 0.000 2.946 95 H HA 0.589 5.145 4.556 -0.000 0.000 0.365 95 H C -0.898 174.447 175.328 0.028 0.000 1.197 95 H CA -0.689 55.370 56.048 0.018 0.000 1.131 95 H CB 1.874 31.647 29.762 0.018 0.000 1.849 95 H HN 0.788 nan 8.280 nan 0.000 0.555 96 N N 0.428 119.239 118.700 0.185 0.000 3.439 96 N HA 0.389 5.129 4.740 -0.000 0.000 0.313 96 N C -1.459 174.175 175.510 0.206 0.000 1.598 96 N CA -0.712 52.430 53.050 0.153 0.000 0.830 96 N CB 1.868 40.402 38.487 0.078 0.000 1.849 96 N HN 0.620 nan 8.380 nan 0.000 0.598 97 I N -0.502 120.133 120.570 0.108 0.000 2.644 97 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 97 I C -1.823 174.213 176.117 -0.134 0.000 1.180 97 I CA -0.505 60.785 61.300 -0.016 0.000 1.040 97 I CB 1.844 39.721 38.000 -0.204 0.000 1.255 97 I HN 0.586 nan 8.210 nan 0.000 0.422 98 D N 7.426 127.662 120.400 -0.274 0.000 2.414 98 D HA 0.302 4.942 4.640 -0.000 0.000 0.232 98 D C -1.389 174.710 176.300 -0.335 0.000 1.070 98 D CA -0.056 53.782 54.000 -0.271 0.000 0.839 98 D CB 0.667 41.239 40.800 -0.380 0.000 1.079 98 D HN 0.199 nan 8.370 nan 0.000 0.521 99 F N 3.014 122.837 119.950 -0.212 0.000 2.390 99 F HA 0.223 4.750 4.527 -0.000 0.000 0.361 99 F C 1.935 177.644 175.800 -0.152 0.000 1.124 99 F CA -0.421 57.434 58.000 -0.241 0.000 1.149 99 F CB 0.962 39.620 39.000 -0.571 0.000 1.160 99 F HN 0.516 nan 8.300 nan 0.000 0.501 100 H N 2.049 121.136 119.070 0.028 0.000 2.518 100 H HA -0.123 4.433 4.556 -0.000 0.000 0.289 100 H C 1.926 177.210 175.328 -0.074 0.000 1.051 100 H CA 0.584 56.671 56.048 0.064 0.000 1.280 100 H CB 0.441 30.341 29.762 0.230 0.000 1.380 100 H HN 0.759 nan 8.280 nan 0.000 0.566 101 A N 1.026 123.694 122.820 -0.252 0.000 2.119 101 A HA 0.243 4.563 4.320 -0.000 0.000 0.216 101 A C 1.401 178.610 177.584 -0.625 0.000 1.152 101 A CA 0.567 52.036 52.037 -0.947 0.000 0.708 101 A CB -0.038 18.409 19.000 -0.922 0.000 0.805 101 A HN 0.318 nan 8.150 nan 0.000 0.460 102 A N -0.827 121.590 122.820 -0.673 0.000 2.269 102 A HA 0.617 4.937 4.320 -0.000 0.000 0.319 102 A C -0.046 177.356 177.584 -0.303 0.000 1.110 102 A CA -0.175 51.417 52.037 -0.742 0.000 0.847 102 A CB 0.461 18.720 19.000 -1.234 0.000 1.161 102 A HN 0.156 nan 8.150 nan 0.000 0.497 103 T N 0.653 115.100 114.554 -0.179 0.000 2.815 103 T HA 0.678 5.028 4.350 -0.000 0.000 0.289 103 T C 0.031 174.702 174.700 -0.049 0.000 1.000 103 T CA 0.503 62.553 62.100 -0.083 0.000 0.958 103 T CB 0.867 69.710 68.868 -0.041 0.000 0.944 103 T HN 2.148 nan 8.240 nan 0.000 0.442 104 G N 1.872 110.648 108.800 -0.040 0.000 2.484 104 G HA2 0.435 4.395 3.960 -0.000 0.000 0.685 104 G HA3 0.435 4.395 3.960 -0.000 0.000 0.685 104 G C 0.113 175.005 174.900 -0.013 0.000 1.294 104 G CA -0.301 44.789 45.100 -0.016 0.000 0.879 104 G HN 1.705 nan 8.290 nan 0.000 0.646 105 A N -0.351 122.469 122.820 0.001 0.000 2.511 105 A HA 0.103 4.423 4.320 -0.000 0.000 0.297 105 A C 1.434 179.021 177.584 0.005 0.000 1.476 105 A CA 1.665 53.706 52.037 0.008 0.000 0.757 105 A CB -1.884 17.127 19.000 0.018 0.000 1.072 105 A HN 2.547 nan 8.150 nan 0.000 0.413 106 L N -3.583 117.640 121.223 0.001 0.000 3.678 106 L HA -0.256 4.084 4.340 -0.000 0.000 0.425 106 L C 1.578 178.443 176.870 -0.008 0.000 1.240 106 L CA 0.807 55.648 54.840 0.003 0.000 0.876 106 L CB -2.029 40.040 42.059 0.016 0.000 1.766 106 L HN 2.355 nan 8.230 nan 0.000 0.917 107 G N -1.669 107.114 108.800 -0.029 0.000 2.155 107 G HA2 0.035 3.995 3.960 -0.000 0.000 0.257 107 G HA3 0.035 3.995 3.960 -0.000 0.000 0.257 107 G C 1.170 176.050 174.900 -0.033 0.000 0.983 107 G CA 0.704 45.771 45.100 -0.054 0.000 0.676 107 G HN 1.888 nan 8.290 nan 0.000 0.528 108 G N -1.843 106.956 108.800 -0.002 0.000 2.238 108 G HA2 0.107 4.067 3.960 -0.000 0.000 0.217 108 G HA3 0.107 4.067 3.960 -0.000 0.000 0.217 108 G C 2.001 176.931 174.900 0.050 0.000 0.996 108 G CA 1.049 46.180 45.100 0.052 0.000 0.632 108 G HN 1.853 nan 8.290 nan 0.000 0.503 109 G N 0.905 109.717 108.800 0.020 0.000 2.442 109 G HA2 0.166 4.126 3.960 -0.000 0.000 0.219 109 G HA3 0.166 4.126 3.960 -0.000 0.000 0.219 109 G C 1.766 176.684 174.900 0.030 0.000 1.141 109 G CA 1.890 47.002 45.100 0.021 0.000 0.763 109 G HN 1.521 nan 8.290 nan 0.000 0.554 110 G N 0.126 108.942 108.800 0.026 0.000 2.509 110 G HA2 0.049 4.009 3.960 -0.000 0.000 0.218 110 G HA3 0.049 4.009 3.960 -0.000 0.000 0.218 110 G C 1.450 176.368 174.900 0.031 0.000 1.124 110 G CA 0.358 45.473 45.100 0.025 0.000 0.776 110 G HN 0.454 nan 8.290 nan 0.000 0.547 111 L N 0.492 121.740 121.223 0.041 0.000 2.766 111 L HA 0.197 4.537 4.340 -0.000 0.000 0.242 111 L C 1.703 178.608 176.870 0.058 0.000 1.136 111 L CA 0.788 55.656 54.840 0.047 0.000 0.933 111 L CB 0.657 42.747 42.059 0.052 0.000 1.241 111 L HN 0.247 nan 8.230 nan 0.000 0.522 112 T N -5.080 109.512 114.554 0.064 0.000 3.231 112 T HA 0.203 4.553 4.350 -0.000 0.000 0.292 112 T C 0.351 175.096 174.700 0.075 0.000 1.001 112 T CA -0.416 61.731 62.100 0.079 0.000 0.920 112 T CB -0.037 68.893 68.868 0.104 0.000 1.140 112 T HN 0.059 nan 8.240 nan 0.000 0.525 113 E N 2.706 122.939 120.200 0.054 0.000 2.238 113 E HA 0.290 4.640 4.350 -0.000 0.000 0.264 113 E C -0.023 176.605 176.600 0.047 0.000 1.136 113 E CA -0.127 56.299 56.400 0.043 0.000 0.929 113 E CB 0.216 29.929 29.700 0.021 0.000 1.010 113 E HN 0.703 nan 8.360 nan 0.000 0.440 114 I N 0.630 121.238 120.570 0.063 0.000 2.436 114 I HA 0.377 4.547 4.170 -0.000 0.000 0.289 114 I C -0.320 175.831 176.117 0.057 0.000 1.010 114 I CA -1.027 60.312 61.300 0.065 0.000 1.098 114 I CB 1.421 39.473 38.000 0.087 0.000 1.266 114 I HN 0.159 nan 8.210 nan 0.000 0.434 115 N N 6.084 124.807 118.700 0.038 0.000 2.467 115 N HA 0.317 5.057 4.740 -0.000 0.000 0.262 115 N C -2.571 172.968 175.510 0.049 0.000 1.234 115 N CA -1.114 51.953 53.050 0.028 0.000 0.952 115 N CB 0.322 38.819 38.487 0.017 0.000 1.158 115 N HN 0.448 nan 8.380 nan 0.000 0.463 116 P HA -0.006 nan 4.420 nan 0.000 0.262 116 P C 0.599 177.925 177.300 0.044 0.000 1.182 116 P CA 1.022 64.156 63.100 0.057 0.000 0.761 116 P CB 0.344 32.073 31.700 0.047 0.000 0.795 117 G N 1.589 110.417 108.800 0.047 0.000 2.175 117 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.244 117 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.244 117 G C -0.062 174.861 174.900 0.039 0.000 0.982 117 G CA -0.303 44.820 45.100 0.038 0.000 0.641 117 G HN 0.545 nan 8.290 nan 0.000 0.527 118 E N 0.012 120.240 120.200 0.047 0.000 2.263 118 E HA 0.642 4.992 4.350 -0.000 0.000 0.264 118 E C 0.057 176.690 176.600 0.056 0.000 0.923 118 E CA -0.777 55.651 56.400 0.047 0.000 0.802 118 E CB 1.543 31.270 29.700 0.045 0.000 1.228 118 E HN 0.497 nan 8.360 nan 0.000 0.417 119 K N -0.373 120.059 120.400 0.052 0.000 2.466 119 K HA 0.726 5.046 4.320 -0.000 0.000 0.260 119 K C -0.992 175.642 176.600 0.058 0.000 1.011 119 K CA -0.759 55.564 56.287 0.060 0.000 0.871 119 K CB 2.399 34.931 32.500 0.053 0.000 1.404 119 K HN 0.387 nan 8.250 nan 0.000 0.450 120 T N 0.388 114.982 114.554 0.067 0.000 2.853 120 T HA 0.537 4.887 4.350 -0.000 0.000 0.311 120 T C -1.735 173.007 174.700 0.069 0.000 1.307 120 T CA -0.820 61.318 62.100 0.065 0.000 1.019 120 T CB 0.963 69.875 68.868 0.073 0.000 1.264 120 T HN 0.575 nan 8.240 nan 0.000 0.497 121 I N 3.793 124.399 120.570 0.060 0.000 2.439 121 I HA 0.510 4.680 4.170 -0.000 0.000 0.285 121 I C -1.067 175.089 176.117 0.065 0.000 1.021 121 I CA -0.907 60.428 61.300 0.058 0.000 1.091 121 I CB 1.800 39.820 38.000 0.034 0.000 1.242 121 I HN 0.394 nan 8.210 nan 0.000 0.439 122 L N 7.294 128.572 121.223 0.091 0.000 2.322 122 L HA 0.595 4.935 4.340 -0.000 0.000 0.281 122 L C -0.503 176.415 176.870 0.080 0.000 1.014 122 L CA -0.159 54.746 54.840 0.108 0.000 0.815 122 L CB 1.430 43.594 42.059 0.175 0.000 1.247 122 L HN 0.577 nan 8.230 nan 0.000 0.421 123 R N 4.715 125.258 120.500 0.072 0.000 2.534 123 R HA 0.623 4.963 4.340 -0.000 0.000 0.301 123 R C -1.777 174.598 176.300 0.124 0.000 0.961 123 R CA -0.571 55.546 56.100 0.029 0.000 0.871 123 R CB 1.168 31.467 30.300 -0.001 0.000 1.170 123 R HN 0.665 nan 8.270 nan 0.000 0.446 124 F N 0.836 120.757 119.950 -0.049 0.000 2.599 124 F HA 0.509 5.036 4.527 -0.000 0.000 0.311 124 F C -1.150 174.609 175.800 -0.069 0.000 1.076 124 F CA -1.250 56.714 58.000 -0.059 0.000 0.937 124 F CB 1.299 40.198 39.000 -0.169 0.000 1.282 124 F HN 0.263 nan 8.300 nan 0.000 0.460 125 K N 2.303 122.719 120.400 0.027 0.000 2.297 125 K HA 0.645 4.965 4.320 -0.000 0.000 0.286 125 K C -0.397 176.114 176.600 -0.148 0.000 1.053 125 K CA -0.491 55.583 56.287 -0.356 0.000 0.940 125 K CB 1.102 33.391 32.500 -0.352 0.000 1.019 125 K HN 0.927 nan 8.250 nan 0.000 0.475 126 A N 3.993 126.635 122.820 -0.297 0.000 2.915 126 A HA 0.072 4.392 4.320 -0.000 0.000 0.292 126 A C 1.057 178.579 177.584 -0.104 0.000 1.632 126 A CA -0.336 51.627 52.037 -0.125 0.000 1.337 126 A CB -0.571 18.326 19.000 -0.171 0.000 1.111 126 A HN 0.928 nan 8.150 nan 0.000 0.569 127 T N -1.074 113.437 114.554 -0.072 0.000 3.023 127 T HA 0.081 4.431 4.350 -0.000 0.000 0.266 127 T C 0.653 175.357 174.700 0.006 0.000 1.093 127 T CA 0.878 62.949 62.100 -0.048 0.000 1.129 127 T CB -0.167 68.680 68.868 -0.035 0.000 0.899 127 T HN 0.518 nan 8.240 nan 0.000 0.491 128 K N 2.520 122.936 120.400 0.027 0.000 2.345 128 K HA 0.472 4.792 4.320 -0.000 0.000 0.255 128 K C -3.061 173.686 176.600 0.244 0.000 0.934 128 K CA -2.501 53.869 56.287 0.138 0.000 0.801 128 K CB 2.178 34.801 32.500 0.205 0.000 1.137 128 K HN 0.078 nan 8.250 nan 0.000 0.424 129 P HA 0.322 nan 4.420 nan 0.000 0.285 129 P C -0.269 177.088 177.300 0.095 0.000 1.259 129 P CA -0.058 63.201 63.100 0.265 0.000 0.794 129 P CB 1.559 33.427 31.700 0.279 0.000 0.940 130 G N 0.972 109.711 108.800 -0.102 0.000 2.359 130 G HA2 0.332 4.292 3.960 -0.000 0.000 0.293 130 G HA3 0.332 4.292 3.960 -0.000 0.000 0.293 130 G C -1.169 173.332 174.900 -0.664 0.000 1.300 130 G CA -0.372 44.073 45.100 -1.091 0.000 0.888 130 G HN 0.494 nan 8.290 nan 0.000 0.541 131 V N -2.021 117.390 119.914 -0.839 0.000 2.481 131 V HA 0.923 5.043 4.120 -0.000 0.000 0.286 131 V C -0.562 175.233 176.094 -0.499 0.000 1.042 131 V CA -0.919 61.158 62.300 -0.372 0.000 0.928 131 V CB 0.880 32.569 31.823 -0.223 0.000 0.986 131 V HN 0.774 nan 8.190 nan 0.000 0.462 132 F N 1.629 121.543 119.950 -0.061 0.000 2.578 132 F HA 0.614 5.141 4.527 0.000 0.000 0.311 132 F C 0.067 175.853 175.800 -0.023 0.000 1.094 132 F CA -1.028 56.980 58.000 0.012 0.000 0.923 132 F CB 2.206 41.252 39.000 0.077 0.000 1.230 132 F HN 0.415 nan 8.300 nan 0.000 0.450 133 V N 2.952 122.924 119.914 0.097 0.000 2.843 133 V HA 0.054 4.174 4.120 -0.000 0.000 0.305 133 V C -0.667 175.304 176.094 -0.206 0.000 1.065 133 V CA -0.029 62.177 62.300 -0.158 0.000 1.116 133 V CB 0.486 32.137 31.823 -0.286 0.000 0.968 133 V HN 0.639 nan 8.190 nan 0.000 0.487 134 Y N 3.089 123.233 120.300 -0.260 0.000 2.499 134 Y HA 0.873 5.423 4.550 0.000 0.000 0.347 134 Y C -0.529 175.222 175.900 -0.247 0.000 0.987 134 Y CA -1.439 56.397 58.100 -0.440 0.000 1.044 134 Y CB 1.482 39.486 38.460 -0.761 0.000 1.245 134 Y HN 0.858 nan 8.280 nan 0.000 0.461 135 H N -0.014 119.035 119.070 -0.036 0.000 3.037 135 H HA 0.489 5.045 4.556 -0.000 0.000 0.336 135 H C -1.497 173.986 175.328 0.258 0.000 1.323 135 H CA -1.493 54.645 56.048 0.149 0.000 1.159 135 H CB 0.724 30.507 29.762 0.034 0.000 1.882 135 H HN 1.130 nan 8.280 nan 0.000 0.535 136 C N 1.809 121.413 119.300 0.508 0.000 2.657 136 C HA 0.761 5.221 4.460 -0.000 0.000 0.404 136 C C 0.696 175.875 174.990 0.314 0.000 1.291 136 C CA 0.713 59.935 59.018 0.340 0.000 2.218 136 C CB -0.944 26.946 27.740 0.250 0.000 2.687 136 C HN 1.000 nan 8.230 nan 0.000 0.634 137 A N 6.176 129.084 122.820 0.147 0.000 3.277 137 A HA 0.512 4.832 4.320 -0.000 0.000 0.281 137 A C -2.961 174.627 177.584 0.007 0.000 1.179 137 A CA -0.657 51.457 52.037 0.128 0.000 0.879 137 A CB 0.252 19.369 19.000 0.195 0.000 1.374 137 A HN 0.705 nan 8.150 nan 0.000 0.590 138 P HA 0.393 nan 4.420 nan 0.000 0.282 138 P C -2.727 174.539 177.300 -0.057 0.000 1.262 138 P CA -1.258 61.758 63.100 -0.139 0.000 0.773 138 P CB 0.264 31.765 31.700 -0.332 0.000 0.879 139 P HA -0.017 nan 4.420 nan 0.000 0.260 139 P C 1.171 178.478 177.300 0.012 0.000 1.172 139 P CA 1.547 64.651 63.100 0.008 0.000 0.760 139 P CB -0.069 31.634 31.700 0.006 0.000 0.773 140 G N 3.099 111.920 108.800 0.035 0.000 2.199 140 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 140 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 140 G C 0.509 175.464 174.900 0.090 0.000 0.982 140 G CA 0.033 45.161 45.100 0.047 0.000 0.632 140 G HN 0.491 nan 8.290 nan 0.000 0.529 141 M N 0.720 120.385 119.600 0.109 0.000 2.848 141 M HA 0.312 4.792 4.480 -0.000 0.000 0.420 141 M C 1.847 178.308 176.300 0.268 0.000 1.304 141 M CA -0.007 55.440 55.300 0.245 0.000 0.844 141 M CB 0.469 33.233 32.600 0.273 0.000 1.451 141 M HN 0.053 nan 8.290 nan 0.000 0.511 142 V N 2.459 122.475 119.914 0.169 0.000 2.223 142 V HA -0.147 3.973 4.120 -0.000 0.000 0.244 142 V C -0.296 175.915 176.094 0.195 0.000 1.045 142 V CA 2.233 64.625 62.300 0.153 0.000 1.000 142 V CB -1.761 30.137 31.823 0.126 0.000 0.635 142 V HN 0.260 nan 8.190 nan 0.000 0.445 143 P HA -0.195 nan 4.420 nan 0.000 0.218 143 P C 1.440 178.877 177.300 0.230 0.000 1.149 143 P CA 1.604 64.782 63.100 0.130 0.000 0.817 143 P CB -0.183 31.552 31.700 0.059 0.000 0.785 144 W N 1.312 122.695 121.300 0.138 0.000 2.338 144 W HA -0.166 4.494 4.660 -0.000 0.000 0.304 144 W C 2.465 179.097 176.519 0.188 0.000 1.212 144 W CA 1.596 59.043 57.345 0.170 0.000 1.264 144 W CB -1.250 28.387 29.460 0.294 0.000 1.142 144 W HN 0.099 nan 8.180 nan 0.000 0.512 145 H N -1.419 117.664 119.070 0.023 0.000 2.326 145 H HA -0.137 4.419 4.556 -0.000 0.000 0.301 145 H C 2.197 177.485 175.328 -0.067 0.000 1.081 145 H CA 2.012 57.984 56.048 -0.126 0.000 1.334 145 H CB -0.499 29.268 29.762 0.008 0.000 1.385 145 H HN -0.011 nan 8.280 nan 0.000 0.504 146 V N 1.332 121.327 119.914 0.135 0.000 2.295 146 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 146 V C 2.730 178.833 176.094 0.014 0.000 1.049 146 V CA 1.753 64.085 62.300 0.054 0.000 1.024 146 V CB -0.528 31.276 31.823 -0.032 0.000 0.648 146 V HN 0.394 nan 8.190 nan 0.000 0.447 147 V N -2.731 117.214 119.914 0.051 0.000 3.510 147 V HA 0.083 4.203 4.120 -0.000 0.000 0.270 147 V C 1.657 177.844 176.094 0.155 0.000 1.201 147 V CA 1.459 63.819 62.300 0.101 0.000 1.166 147 V CB -0.165 31.800 31.823 0.236 0.000 0.825 147 V HN 0.423 nan 8.190 nan 0.000 0.484 148 S N 0.851 116.570 115.700 0.032 0.000 2.605 148 S HA 0.469 4.939 4.470 -0.000 0.000 0.217 148 S C 1.571 176.220 174.600 0.081 0.000 0.958 148 S CA 0.686 58.898 58.200 0.020 0.000 0.919 148 S CB 0.202 63.193 63.200 -0.348 0.000 0.780 148 S HN 1.335 nan 8.310 nan 0.000 0.507 149 G N 1.503 110.331 108.800 0.047 0.000 2.159 149 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.227 149 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.227 149 G C 0.204 175.104 174.900 -0.000 0.000 0.986 149 G CA -0.012 45.100 45.100 0.021 0.000 0.651 149 G HN 0.482 nan 8.290 nan 0.000 0.523 150 M N 1.691 121.278 119.600 -0.022 0.000 3.586 150 M HA 0.405 4.885 4.480 -0.000 0.000 0.225 150 M C 0.301 176.744 176.300 0.239 0.000 1.428 150 M CA 0.186 55.466 55.300 -0.034 0.000 1.613 150 M CB -0.669 31.824 32.600 -0.177 0.000 1.063 150 M HN 0.576 nan 8.290 nan 0.000 0.593 151 N N -0.183 118.661 118.700 0.241 0.000 2.710 151 N HA 0.865 5.605 4.740 -0.000 0.000 0.257 151 N C -0.808 174.600 175.510 -0.170 0.000 1.327 151 N CA -0.888 52.220 53.050 0.098 0.000 0.861 151 N CB 1.366 39.861 38.487 0.013 0.000 1.532 151 N HN 0.167 nan 8.380 nan 0.000 0.499 152 G N -0.793 107.529 108.800 -0.797 0.000 2.772 152 G HA2 0.887 4.847 3.960 -0.000 0.000 0.284 152 G HA3 0.887 4.847 3.960 -0.000 0.000 0.284 152 G C -1.764 172.607 174.900 -0.882 0.000 1.217 152 G CA -0.304 44.305 45.100 -0.819 0.000 0.831 152 G HN 1.051 nan 8.290 nan 0.000 0.523 153 A N -0.939 121.454 122.820 -0.712 0.000 2.609 153 A HA 0.810 5.130 4.320 -0.000 0.000 0.291 153 A C -0.971 176.569 177.584 -0.073 0.000 1.096 153 A CA -0.233 51.589 52.037 -0.359 0.000 0.684 153 A CB 1.256 20.012 19.000 -0.406 0.000 1.282 153 A HN 1.838 nan 8.150 nan 0.000 0.412 154 I N -1.663 118.960 120.570 0.089 0.000 2.957 154 I HA 0.859 5.029 4.170 -0.000 0.000 0.310 154 I C -0.665 175.485 176.117 0.054 0.000 1.063 154 I CA -1.154 60.193 61.300 0.078 0.000 1.033 154 I CB 2.196 40.312 38.000 0.193 0.000 1.230 154 I HN 0.765 nan 8.210 nan 0.000 0.447 155 M N 4.793 124.394 119.600 0.003 0.000 2.190 155 M HA 0.534 5.014 4.480 -0.000 0.000 0.312 155 M C -1.857 174.480 176.300 0.062 0.000 0.990 155 M CA -0.691 54.629 55.300 0.033 0.000 0.927 155 M CB 1.776 34.346 32.600 -0.051 0.000 1.571 155 M HN 0.541 nan 8.290 nan 0.000 0.427 156 V N 6.816 126.832 119.914 0.171 0.000 2.277 156 V HA 0.327 4.447 4.120 -0.000 0.000 0.269 156 V C -0.024 176.183 176.094 0.189 0.000 1.036 156 V CA -0.570 61.812 62.300 0.136 0.000 0.821 156 V CB 0.646 32.578 31.823 0.182 0.000 1.052 156 V HN 0.825 nan 8.190 nan 0.000 0.462 157 L N 7.190 128.418 121.223 0.008 0.000 2.417 157 L HA 0.345 4.685 4.340 -0.000 0.000 0.268 157 L C -2.053 174.889 176.870 0.119 0.000 1.158 157 L CA -1.552 53.292 54.840 0.008 0.000 0.819 157 L CB 0.941 42.858 42.059 -0.236 0.000 1.112 157 L HN 0.367 nan 8.230 nan 0.000 0.458 158 P HA 0.076 nan 4.420 nan 0.000 0.269 158 P C 0.015 177.442 177.300 0.212 0.000 1.215 158 P CA -0.170 63.018 63.100 0.147 0.000 0.780 158 P CB 0.486 32.244 31.700 0.097 0.000 0.898 159 R N 1.589 122.188 120.500 0.164 0.000 2.152 159 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 159 R C 0.856 177.191 176.300 0.058 0.000 1.117 159 R CA 1.145 57.308 56.100 0.105 0.000 0.981 159 R CB -0.157 30.163 30.300 0.033 0.000 0.870 159 R HN 0.564 nan 8.270 nan 0.000 0.451 160 E N 0.417 120.670 120.200 0.088 0.000 2.419 160 E HA 0.140 4.490 4.350 -0.000 0.000 0.190 160 E C 0.775 177.444 176.600 0.114 0.000 1.040 160 E CA 0.309 56.772 56.400 0.104 0.000 0.900 160 E CB 0.519 30.300 29.700 0.137 0.000 1.054 160 E HN 0.408 nan 8.360 nan 0.000 0.462 161 G N 1.213 110.055 108.800 0.071 0.000 2.750 161 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.228 161 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.228 161 G C -0.253 174.565 174.900 -0.136 0.000 1.367 161 G CA -0.570 44.504 45.100 -0.044 0.000 0.871 161 G HN 0.195 nan 8.290 nan 0.000 0.560 162 L N 0.512 121.556 121.223 -0.297 0.000 2.395 162 L HA 0.652 4.992 4.340 -0.000 0.000 0.269 162 L C 0.605 177.218 176.870 -0.428 0.000 1.133 162 L CA -0.480 54.137 54.840 -0.372 0.000 0.812 162 L CB 1.115 42.922 42.059 -0.421 0.000 1.125 162 L HN 0.693 nan 8.230 nan 0.000 0.452 163 H N -1.162 117.839 119.070 -0.115 0.000 2.928 163 H HA 0.286 4.842 4.556 -0.000 0.000 0.371 163 H C -0.858 174.451 175.328 -0.032 0.000 1.186 163 H CA -0.936 55.057 56.048 -0.090 0.000 1.134 163 H CB 1.394 31.124 29.762 -0.053 0.000 1.824 163 H HN 0.630 nan 8.280 nan 0.000 0.554 164 D N -0.140 120.224 120.400 -0.062 0.000 2.414 164 D HA 0.097 4.737 4.640 -0.000 0.000 0.259 164 D C 1.606 177.925 176.300 0.032 0.000 1.269 164 D CA -0.196 53.720 54.000 -0.140 0.000 1.028 164 D CB 0.007 40.613 40.800 -0.323 0.000 1.093 164 D HN 0.661 nan 8.370 nan 0.000 0.545 165 G N -1.229 107.583 108.800 0.020 0.000 2.535 165 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 165 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 165 G C 0.955 175.876 174.900 0.035 0.000 1.122 165 G CA 0.308 45.435 45.100 0.045 0.000 0.769 165 G HN 0.308 nan 8.290 nan 0.000 0.549 166 K N -0.282 120.132 120.400 0.024 0.000 2.478 166 K HA 0.264 4.584 4.320 -0.000 0.000 0.205 166 K C 1.305 177.910 176.600 0.009 0.000 1.033 166 K CA 0.255 56.550 56.287 0.014 0.000 1.091 166 K CB 0.859 33.367 32.500 0.013 0.000 0.844 166 K HN 0.278 nan 8.250 nan 0.000 0.507 167 G N 1.633 110.442 108.800 0.017 0.000 2.176 167 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.253 167 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.253 167 G C 0.005 174.968 174.900 0.105 0.000 0.979 167 G CA 0.116 45.212 45.100 -0.008 0.000 0.641 167 G HN 0.214 nan 8.290 nan 0.000 0.530 168 K N 1.151 121.604 120.400 0.088 0.000 2.276 168 K HA 0.694 5.014 4.320 -0.000 0.000 0.283 168 K C 0.834 177.445 176.600 0.018 0.000 1.044 168 K CA 0.552 56.876 56.287 0.062 0.000 0.944 168 K CB 1.166 33.652 32.500 -0.023 0.000 1.012 168 K HN 0.682 nan 8.250 nan 0.000 0.472 169 A N 3.918 126.700 122.820 -0.063 0.000 2.511 169 A HA 0.232 4.552 4.320 -0.000 0.000 0.242 169 A C -0.553 176.804 177.584 -0.377 0.000 1.069 169 A CA 0.062 51.846 52.037 -0.422 0.000 0.763 169 A CB -0.173 18.636 19.000 -0.318 0.000 1.001 169 A HN 0.671 nan 8.150 nan 0.000 0.498 170 L N 2.850 123.791 121.223 -0.470 0.000 2.342 170 L HA 0.386 4.726 4.340 -0.000 0.000 0.276 170 L C -0.404 176.336 176.870 -0.217 0.000 0.997 170 L CA -0.226 54.323 54.840 -0.484 0.000 0.838 170 L CB 2.030 43.596 42.059 -0.822 0.000 1.224 170 L HN 0.703 nan 8.230 nan 0.000 0.416 171 T N 1.817 116.361 114.554 -0.017 0.000 2.791 171 T HA 0.414 4.764 4.350 -0.000 0.000 0.288 171 T C -0.501 174.340 174.700 0.235 0.000 0.999 171 T CA -0.462 61.634 62.100 -0.006 0.000 0.952 171 T CB 0.457 69.268 68.868 -0.095 0.000 0.938 171 T HN 0.290 nan 8.240 nan 0.000 0.444 172 Y N 0.833 121.294 120.300 0.269 0.000 2.301 172 Y HA 0.475 5.025 4.550 -0.000 0.000 0.328 172 Y C 0.767 176.666 175.900 -0.001 0.000 1.242 172 Y CA -1.063 57.074 58.100 0.061 0.000 1.323 172 Y CB 0.513 38.950 38.460 -0.038 0.000 1.266 172 Y HN 0.410 nan 8.280 nan 0.000 0.527 173 D N 0.848 121.327 120.400 0.133 0.000 2.240 173 D HA -0.007 4.633 4.640 -0.000 0.000 0.206 173 D C 0.100 176.467 176.300 0.113 0.000 0.963 173 D CA 1.094 55.139 54.000 0.074 0.000 0.863 173 D CB 0.296 41.121 40.800 0.042 0.000 0.973 173 D HN 0.747 nan 8.370 nan 0.000 0.501 174 K N -0.321 120.171 120.400 0.153 0.000 2.555 174 K HA 0.567 4.887 4.320 -0.000 0.000 0.279 174 K C -1.550 175.017 176.600 -0.055 0.000 0.986 174 K CA -0.842 55.481 56.287 0.059 0.000 0.880 174 K CB 2.357 34.813 32.500 -0.074 0.000 1.474 174 K HN -0.073 nan 8.250 nan 0.000 0.433 175 I N 1.323 121.770 120.570 -0.206 0.000 2.619 175 I HA 0.481 4.651 4.170 -0.000 0.000 0.292 175 I C -1.906 174.004 176.117 -0.345 0.000 1.100 175 I CA -0.877 60.239 61.300 -0.307 0.000 1.043 175 I CB 1.597 39.386 38.000 -0.353 0.000 1.239 175 I HN 0.697 nan 8.210 nan 0.000 0.420 176 Y N 6.100 126.366 120.300 -0.056 0.000 2.485 176 Y HA 0.418 4.968 4.550 -0.000 0.000 0.345 176 Y C -1.059 174.825 175.900 -0.027 0.000 0.998 176 Y CA -0.517 57.530 58.100 -0.089 0.000 1.059 176 Y CB 1.764 40.124 38.460 -0.167 0.000 1.234 176 Y HN 0.427 nan 8.280 nan 0.000 0.461 177 Y N 2.642 122.943 120.300 0.002 0.000 2.356 177 Y HA 0.644 5.194 4.550 -0.000 0.000 0.334 177 Y C -1.405 174.406 175.900 -0.149 0.000 0.958 177 Y CA -1.790 56.271 58.100 -0.065 0.000 1.196 177 Y CB 0.768 39.198 38.460 -0.049 0.000 1.137 177 Y HN 0.342 nan 8.280 nan 0.000 0.485 178 V N 6.719 126.344 119.914 -0.482 0.000 2.318 178 V HA 0.499 4.619 4.120 -0.000 0.000 0.271 178 V C 0.592 176.126 176.094 -0.935 0.000 1.030 178 V CA -0.431 61.413 62.300 -0.761 0.000 0.844 178 V CB 0.902 32.250 31.823 -0.792 0.000 1.015 178 V HN 0.999 nan 8.190 nan 0.000 0.460 179 G N 3.561 111.780 108.800 -0.967 0.000 2.320 179 G HA2 0.504 4.464 3.960 -0.000 0.000 0.300 179 G HA3 0.504 4.464 3.960 -0.000 0.000 0.300 179 G C -0.457 174.287 174.900 -0.261 0.000 1.126 179 G CA -0.297 44.449 45.100 -0.590 0.000 0.896 179 G HN 0.709 nan 8.290 nan 0.000 0.436 180 E N 1.381 121.515 120.200 -0.110 0.000 2.175 180 E HA 0.416 4.766 4.350 -0.000 0.000 0.278 180 E C -0.757 175.802 176.600 -0.068 0.000 0.969 180 E CA -0.689 55.760 56.400 0.082 0.000 0.796 180 E CB 1.223 31.113 29.700 0.318 0.000 1.104 180 E HN 0.342 nan 8.360 nan 0.000 0.395 181 Q N 3.629 123.318 119.800 -0.184 0.000 2.310 181 Q HA 0.192 4.532 4.340 -0.000 0.000 0.270 181 Q C -1.741 173.971 176.000 -0.480 0.000 1.025 181 Q CA -0.838 54.722 55.803 -0.406 0.000 0.772 181 Q CB 1.283 29.616 28.738 -0.674 0.000 1.253 181 Q HN 0.550 nan 8.270 nan 0.000 0.450 182 D N 3.388 123.564 120.400 -0.373 0.000 2.295 182 D HA 0.244 4.884 4.640 -0.000 0.000 0.248 182 D C -0.787 175.260 176.300 -0.422 0.000 1.154 182 D CA -0.077 53.719 54.000 -0.342 0.000 0.857 182 D CB 0.344 41.055 40.800 -0.148 0.000 1.117 182 D HN 0.207 nan 8.370 nan 0.000 0.468 183 F N 1.136 120.917 119.950 -0.282 0.000 2.492 183 F HA 0.354 4.881 4.527 0.000 0.000 0.327 183 F C -0.366 175.190 175.800 -0.407 0.000 1.079 183 F CA -1.087 56.800 58.000 -0.189 0.000 0.967 183 F CB 1.515 40.416 39.000 -0.165 0.000 1.169 183 F HN 0.199 nan 8.300 nan 0.000 0.472 184 Y N 1.669 122.140 120.300 0.286 0.000 2.787 184 Y HA 0.471 5.021 4.550 -0.000 0.000 0.352 184 Y C -0.632 175.381 175.900 0.189 0.000 1.027 184 Y CA -0.931 57.290 58.100 0.202 0.000 1.219 184 Y CB 0.931 39.481 38.460 0.149 0.000 1.110 184 Y HN 0.140 nan 8.280 nan 0.000 0.614 185 V N 4.226 124.298 119.914 0.262 0.000 2.406 185 V HA 0.325 4.445 4.120 -0.000 0.000 0.272 185 V C -2.126 174.188 176.094 0.367 0.000 1.043 185 V CA -2.287 60.153 62.300 0.234 0.000 0.915 185 V CB 1.036 32.854 31.823 -0.009 0.000 0.988 185 V HN 0.386 nan 8.190 nan 0.000 0.466 186 P HA 0.270 nan 4.420 nan 0.000 0.269 186 P C -0.427 177.047 177.300 0.291 0.000 1.209 186 P CA -0.047 63.232 63.100 0.299 0.000 0.776 186 P CB 0.575 32.477 31.700 0.336 0.000 0.876 187 R N 1.401 121.999 120.500 0.163 0.000 2.778 187 R HA 0.370 4.710 4.340 -0.000 0.000 0.277 187 R C 0.107 176.418 176.300 0.018 0.000 0.977 187 R CA -0.792 55.331 56.100 0.038 0.000 0.950 187 R CB 1.018 31.273 30.300 -0.076 0.000 1.165 187 R HN 0.500 nan 8.270 nan 0.000 0.474 188 D N 0.286 120.673 120.400 -0.022 0.000 2.440 188 D HA -0.009 4.631 4.640 -0.000 0.000 0.269 188 D C 0.509 176.790 176.300 -0.031 0.000 1.249 188 D CA -0.357 53.630 54.000 -0.022 0.000 1.055 188 D CB 0.515 41.294 40.800 -0.035 0.000 1.104 188 D HN 0.302 nan 8.370 nan 0.000 0.561 189 E N -0.875 119.310 120.200 -0.025 0.000 2.268 189 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 189 E C 0.935 177.513 176.600 -0.036 0.000 0.995 189 E CA 0.480 56.865 56.400 -0.025 0.000 0.836 189 E CB -0.201 29.488 29.700 -0.018 0.000 0.763 189 E HN 0.385 nan 8.360 nan 0.000 0.491 190 N N -0.114 118.559 118.700 -0.045 0.000 2.467 190 N HA -0.027 4.713 4.740 -0.000 0.000 0.184 190 N C 1.102 176.565 175.510 -0.078 0.000 1.106 190 N CA 0.922 53.941 53.050 -0.053 0.000 0.892 190 N CB 0.693 39.150 38.487 -0.049 0.000 0.969 190 N HN 0.260 nan 8.380 nan 0.000 0.454 191 G N 0.397 109.140 108.800 -0.096 0.000 2.143 191 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.249 191 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.249 191 G C -0.078 174.670 174.900 -0.253 0.000 0.981 191 G CA 0.004 45.014 45.100 -0.150 0.000 0.665 191 G HN 0.131 nan 8.290 nan 0.000 0.528 192 K N 0.039 120.320 120.400 -0.198 0.000 2.130 192 K HA 0.451 4.771 4.320 -0.000 0.000 0.268 192 K C 0.234 176.719 176.600 -0.192 0.000 0.983 192 K CA -0.835 55.321 56.287 -0.218 0.000 0.893 192 K CB 0.761 33.205 32.500 -0.094 0.000 1.066 192 K HN 0.273 nan 8.250 nan 0.000 0.450 193 Y N 1.645 121.956 120.300 0.019 0.000 2.610 193 Y HA -0.034 4.516 4.550 -0.000 0.000 0.332 193 Y C 1.108 177.000 175.900 -0.012 0.000 1.201 193 Y CA 0.359 58.478 58.100 0.032 0.000 1.465 193 Y CB 0.445 38.939 38.460 0.058 0.000 1.283 193 Y HN 0.197 nan 8.280 nan 0.000 0.563 194 K N 3.737 124.224 120.400 0.146 0.000 2.185 194 K HA 0.338 4.658 4.320 -0.000 0.000 0.271 194 K C -0.685 175.832 176.600 -0.139 0.000 1.013 194 K CA -0.771 55.469 56.287 -0.079 0.000 0.943 194 K CB 0.877 33.260 32.500 -0.196 0.000 0.998 194 K HN 0.504 nan 8.250 nan 0.000 0.468 195 K N 1.806 122.034 120.400 -0.286 0.000 2.203 195 K HA 0.385 4.705 4.320 -0.000 0.000 0.251 195 K C -1.249 175.132 176.600 -0.365 0.000 0.944 195 K CA -0.699 55.483 56.287 -0.175 0.000 0.829 195 K CB 1.223 33.682 32.500 -0.068 0.000 1.125 195 K HN 0.364 nan 8.250 nan 0.000 0.430 196 Y N 0.307 120.714 120.300 0.179 0.000 2.462 196 Y HA 0.160 4.710 4.550 -0.000 0.000 0.346 196 Y C 1.068 177.103 175.900 0.225 0.000 0.976 196 Y CA -0.791 57.412 58.100 0.171 0.000 1.044 196 Y CB 1.928 40.464 38.460 0.127 0.000 1.230 196 Y HN 0.649 nan 8.280 nan 0.000 0.455 197 E N 1.781 122.130 120.200 0.248 0.000 2.028 197 E HA -0.003 4.347 4.350 -0.000 0.000 0.191 197 E C 0.115 176.797 176.600 0.137 0.000 0.988 197 E CA 1.174 57.677 56.400 0.171 0.000 0.799 197 E CB 0.145 29.906 29.700 0.103 0.000 0.755 197 E HN 0.569 nan 8.360 nan 0.000 0.447 198 A N 0.282 123.111 122.820 0.014 0.000 2.380 198 A HA 0.388 4.708 4.320 -0.000 0.000 0.315 198 A C -2.171 175.169 177.584 -0.407 0.000 1.101 198 A CA -1.486 50.473 52.037 -0.131 0.000 0.771 198 A CB 0.913 19.892 19.000 -0.034 0.000 1.287 198 A HN -0.178 nan 8.150 nan 0.000 0.436 199 P HA -0.132 nan 4.420 nan 0.000 0.216 199 P C 1.630 178.942 177.300 0.020 0.000 1.150 199 P CA 2.134 65.038 63.100 -0.327 0.000 0.843 199 P CB 0.185 31.840 31.700 -0.075 0.000 0.787 200 G N -0.211 108.606 108.800 0.029 0.000 2.432 200 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 200 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 200 G C 1.097 175.960 174.900 -0.062 0.000 1.135 200 G CA 0.713 45.821 45.100 0.014 0.000 0.767 200 G HN 0.185 nan 8.290 nan 0.000 0.550 201 D N 0.918 121.273 120.400 -0.074 0.000 2.218 201 D HA -0.001 4.639 4.640 -0.000 0.000 0.204 201 D C 2.533 178.663 176.300 -0.284 0.000 0.976 201 D CA 1.077 55.047 54.000 -0.050 0.000 0.853 201 D CB -0.140 40.730 40.800 0.116 0.000 0.939 201 D HN 0.373 nan 8.370 nan 0.000 0.481 202 A N -0.624 121.875 122.820 -0.535 0.000 2.195 202 A HA -0.014 4.306 4.320 -0.000 0.000 0.210 202 A C 1.852 179.197 177.584 -0.398 0.000 1.165 202 A CA -0.045 51.420 52.037 -0.953 0.000 0.806 202 A CB -0.530 17.961 19.000 -0.848 0.000 0.847 202 A HN 0.246 nan 8.150 nan 0.000 0.482 203 Y N 1.247 121.291 120.300 -0.427 0.000 2.053 203 Y HA -0.290 4.260 4.550 0.000 0.000 0.277 203 Y C 2.365 177.995 175.900 -0.450 0.000 1.159 203 Y CA 2.417 60.118 58.100 -0.666 0.000 1.125 203 Y CB 0.042 37.969 38.460 -0.889 0.000 0.969 203 Y HN 0.325 nan 8.280 nan 0.000 0.492 204 E N 0.243 120.256 120.200 -0.312 0.000 2.051 204 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 204 E C 1.851 178.305 176.600 -0.243 0.000 0.991 204 E CA 1.537 57.767 56.400 -0.283 0.000 0.799 204 E CB -0.512 29.136 29.700 -0.087 0.000 0.748 204 E HN 0.608 nan 8.360 nan 0.000 0.449 205 D N 0.051 120.359 120.400 -0.153 0.000 2.144 205 D HA -0.091 4.549 4.640 -0.000 0.000 0.199 205 D C 1.882 178.146 176.300 -0.060 0.000 0.984 205 D CA 1.298 55.269 54.000 -0.049 0.000 0.834 205 D CB -0.352 40.496 40.800 0.081 0.000 0.955 205 D HN 0.145 nan 8.370 nan 0.000 0.465 206 T N 0.289 114.761 114.554 -0.137 0.000 2.812 206 T HA -0.060 4.290 4.350 -0.000 0.000 0.264 206 T C 2.265 176.883 174.700 -0.136 0.000 1.042 206 T CA 0.521 62.589 62.100 -0.052 0.000 1.140 206 T CB -0.259 68.629 68.868 0.034 0.000 0.870 206 T HN -0.035 nan 8.240 nan 0.000 0.445 207 V N 1.759 121.455 119.914 -0.363 0.000 2.392 207 V HA -0.212 3.908 4.120 -0.000 0.000 0.249 207 V C 2.513 178.489 176.094 -0.197 0.000 1.059 207 V CA 1.676 63.758 62.300 -0.363 0.000 1.051 207 V CB -0.556 30.917 31.823 -0.583 0.000 0.658 207 V HN 0.451 nan 8.190 nan 0.000 0.455 208 K N -0.062 120.251 120.400 -0.145 0.000 2.032 208 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 208 K C 2.028 178.619 176.600 -0.015 0.000 1.048 208 K CA 1.879 58.126 56.287 -0.066 0.000 0.927 208 K CB -0.185 32.292 32.500 -0.037 0.000 0.712 208 K HN 0.370 nan 8.250 nan 0.000 0.441 209 V N 1.366 121.297 119.914 0.029 0.000 2.358 209 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 209 V C 2.355 178.515 176.094 0.110 0.000 1.047 209 V CA 1.849 64.224 62.300 0.125 0.000 1.035 209 V CB -0.420 31.539 31.823 0.228 0.000 0.658 209 V HN 0.377 nan 8.190 nan 0.000 0.452 210 M N -0.492 119.061 119.600 -0.079 0.000 2.108 210 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 210 M C 2.370 178.538 176.300 -0.220 0.000 1.066 210 M CA 1.890 56.940 55.300 -0.417 0.000 1.107 210 M CB -0.494 31.849 32.600 -0.429 0.000 1.356 210 M HN 0.175 nan 8.290 nan 0.000 0.406 211 R N -0.272 120.162 120.500 -0.111 0.000 2.237 211 R HA -0.081 4.259 4.340 -0.000 0.000 0.219 211 R C 2.187 178.479 176.300 -0.012 0.000 1.080 211 R CA 1.660 57.722 56.100 -0.062 0.000 0.995 211 R CB -0.604 29.664 30.300 -0.054 0.000 0.875 211 R HN 0.539 nan 8.270 nan 0.000 0.462 212 T N -1.479 113.091 114.554 0.026 0.000 3.072 212 T HA 0.017 4.367 4.350 -0.000 0.000 0.266 212 T C 1.140 175.891 174.700 0.085 0.000 1.127 212 T CA 0.339 62.475 62.100 0.060 0.000 1.107 212 T CB -0.203 68.718 68.868 0.089 0.000 0.910 212 T HN 0.298 nan 8.240 nan 0.000 0.513 213 L N 0.297 121.578 121.223 0.096 0.000 4.179 213 L HA -0.143 4.197 4.340 -0.000 0.000 0.418 213 L C -0.478 176.524 176.870 0.221 0.000 1.168 213 L CA 0.648 55.572 54.840 0.141 0.000 0.972 213 L CB -2.812 39.292 42.059 0.076 0.000 2.005 213 L HN 0.394 nan 8.230 nan 0.000 0.935 214 T N 0.376 115.094 114.554 0.272 0.000 2.934 214 T HA 0.433 4.783 4.350 -0.000 0.000 0.328 214 T C -2.203 172.571 174.700 0.123 0.000 1.068 214 T CA -1.052 61.147 62.100 0.165 0.000 1.018 214 T CB 1.868 70.796 68.868 0.099 0.000 1.009 214 T HN -0.044 nan 8.240 nan 0.000 0.471 215 P HA 0.142 nan 4.420 nan 0.000 0.271 215 P C 1.089 178.266 177.300 -0.205 0.000 1.218 215 P CA -0.256 62.518 63.100 -0.543 0.000 0.780 215 P CB 0.794 32.136 31.700 -0.597 0.000 0.901 216 T N -1.243 113.237 114.554 -0.123 0.000 3.014 216 T HA 0.003 4.353 4.350 -0.000 0.000 0.263 216 T C 0.261 174.819 174.700 -0.237 0.000 1.078 216 T CA 0.912 63.002 62.100 -0.016 0.000 1.135 216 T CB -0.543 68.467 68.868 0.235 0.000 0.895 216 T HN 0.500 nan 8.240 nan 0.000 0.480 217 H N -0.644 118.349 119.070 -0.127 0.000 2.806 217 H HA 0.705 5.261 4.556 0.000 0.000 0.367 217 H C -1.468 173.766 175.328 -0.155 0.000 1.136 217 H CA -0.838 55.148 56.048 -0.104 0.000 1.178 217 H CB 2.278 32.022 29.762 -0.031 0.000 1.718 217 H HN 0.017 nan 8.280 nan 0.000 0.540 218 V N 3.617 123.479 119.914 -0.087 0.000 2.447 218 V HA 0.503 4.623 4.120 -0.000 0.000 0.292 218 V C -0.571 175.357 176.094 -0.277 0.000 1.021 218 V CA -0.763 61.421 62.300 -0.194 0.000 0.850 218 V CB 1.347 33.041 31.823 -0.214 0.000 1.005 218 V HN 0.671 nan 8.190 nan 0.000 0.426 219 V N 1.379 121.130 119.914 -0.271 0.000 3.040 219 V HA 0.784 4.904 4.120 -0.000 0.000 0.312 219 V C -1.190 174.753 176.094 -0.251 0.000 1.115 219 V CA -0.837 61.284 62.300 -0.298 0.000 0.998 219 V CB 2.395 34.178 31.823 -0.067 0.000 1.042 219 V HN 0.422 nan 8.190 nan 0.000 0.433 220 F N 1.379 121.250 119.950 -0.132 0.000 2.422 220 F HA 0.569 5.096 4.527 -0.000 0.000 0.333 220 F C 1.279 176.976 175.800 -0.172 0.000 1.095 220 F CA -0.738 57.152 58.000 -0.184 0.000 1.038 220 F CB 0.627 39.518 39.000 -0.182 0.000 1.156 220 F HN 0.929 nan 8.300 nan 0.000 0.483 221 N N 1.366 120.058 118.700 -0.013 0.000 2.721 221 N HA -0.243 4.497 4.740 -0.000 0.000 0.249 221 N C 1.022 176.525 175.510 -0.013 0.000 1.072 221 N CA 0.644 53.655 53.050 -0.066 0.000 0.710 221 N CB -0.703 37.729 38.487 -0.093 0.000 0.993 221 N HN 1.180 nan 8.380 nan 0.000 0.547 222 G N -2.084 106.727 108.800 0.019 0.000 2.199 222 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.254 222 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.254 222 G C -0.020 174.949 174.900 0.114 0.000 0.982 222 G CA 0.701 45.863 45.100 0.103 0.000 0.632 222 G HN 1.326 nan 8.290 nan 0.000 0.529 223 A N -1.223 121.621 122.820 0.041 0.000 2.605 223 A HA 0.765 5.085 4.320 -0.000 0.000 0.294 223 A C -0.143 177.423 177.584 -0.031 0.000 1.062 223 A CA 0.091 52.128 52.037 -0.001 0.000 0.682 223 A CB 1.151 20.130 19.000 -0.034 0.000 1.278 223 A HN 1.453 nan 8.150 nan 0.000 0.410 224 V N 1.538 121.434 119.914 -0.030 0.000 2.617 224 V HA 0.364 4.484 4.120 -0.000 0.000 0.304 224 V C 1.703 177.760 176.094 -0.062 0.000 1.040 224 V CA 1.992 64.260 62.300 -0.054 0.000 1.149 224 V CB 0.274 32.090 31.823 -0.012 0.000 0.914 224 V HN 2.450 nan 8.190 nan 0.000 0.487 225 G N 3.865 112.608 108.800 -0.095 0.000 2.166 225 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 225 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 225 G C 0.999 175.844 174.900 -0.091 0.000 0.986 225 G CA 0.555 45.594 45.100 -0.103 0.000 0.683 225 G HN 1.428 nan 8.290 nan 0.000 0.527 226 A N -0.588 122.190 122.820 -0.070 0.000 1.978 226 A HA 0.266 4.586 4.320 -0.000 0.000 0.220 226 A C 1.763 179.298 177.584 -0.081 0.000 1.170 226 A CA 1.571 53.574 52.037 -0.057 0.000 0.636 226 A CB -0.122 18.855 19.000 -0.038 0.000 0.810 226 A HN 0.960 nan 8.150 nan 0.000 0.448 227 L N 1.226 122.385 121.223 -0.106 0.000 3.048 227 L HA 0.246 4.586 4.340 -0.000 0.000 0.234 227 L C 0.239 176.993 176.870 -0.194 0.000 1.318 227 L CA -0.130 54.609 54.840 -0.169 0.000 1.109 227 L CB -0.210 41.721 42.059 -0.214 0.000 1.480 227 L HN 0.440 nan 8.230 nan 0.000 0.495 228 T N -4.149 110.311 114.554 -0.157 0.000 2.838 228 T HA 0.820 5.170 4.350 -0.000 0.000 0.292 228 T C 0.566 175.260 174.700 -0.011 0.000 1.113 228 T CA 0.017 62.038 62.100 -0.132 0.000 1.008 228 T CB 2.485 71.193 68.868 -0.267 0.000 1.259 228 T HN 0.366 nan 8.240 nan 0.000 0.520 229 G N 2.158 111.004 108.800 0.077 0.000 2.556 229 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.283 229 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.283 229 G C 0.478 175.407 174.900 0.048 0.000 1.177 229 G CA 1.071 46.210 45.100 0.066 0.000 0.978 229 G HN 1.347 nan 8.290 nan 0.000 0.554 230 D N 0.552 120.974 120.400 0.038 0.000 2.371 230 D HA 0.046 4.686 4.640 -0.000 0.000 0.221 230 D C 1.579 177.903 176.300 0.041 0.000 0.986 230 D CA 1.367 55.392 54.000 0.041 0.000 0.899 230 D CB 0.019 40.843 40.800 0.040 0.000 0.902 230 D HN 0.404 nan 8.370 nan 0.000 0.530 231 K N 0.227 120.637 120.400 0.016 0.000 2.373 231 K HA 0.368 4.688 4.320 -0.000 0.000 0.202 231 K C 0.450 176.995 176.600 -0.092 0.000 1.025 231 K CA -0.267 56.015 56.287 -0.008 0.000 1.115 231 K CB 0.717 33.207 32.500 -0.017 0.000 0.858 231 K HN 0.192 nan 8.250 nan 0.000 0.525 232 A N 1.513 124.291 122.820 -0.070 0.000 2.498 232 A HA 0.192 4.512 4.320 -0.000 0.000 0.239 232 A C 0.494 177.920 177.584 -0.263 0.000 1.068 232 A CA -0.034 51.923 52.037 -0.133 0.000 0.766 232 A CB -0.010 18.995 19.000 0.008 0.000 1.003 232 A HN 0.240 nan 8.150 nan 0.000 0.497 233 M N 1.513 120.755 119.600 -0.596 0.000 2.232 233 M HA 0.297 4.777 4.480 -0.000 0.000 0.321 233 M C 0.736 176.798 176.300 -0.396 0.000 1.101 233 M CA 0.568 55.323 55.300 -0.909 0.000 1.181 233 M CB 0.644 32.012 32.600 -2.054 0.000 1.432 233 M HN 0.866 nan 8.290 nan 0.000 0.457 234 T N -0.610 113.930 114.554 -0.023 0.000 2.900 234 T HA 0.921 5.271 4.350 -0.000 0.000 0.295 234 T C -0.855 173.971 174.700 0.210 0.000 1.044 234 T CA -0.894 61.285 62.100 0.133 0.000 0.995 234 T CB 2.035 70.981 68.868 0.130 0.000 1.072 234 T HN 0.864 nan 8.240 nan 0.000 0.473 235 A N 0.840 123.667 122.820 0.012 0.000 2.568 235 A HA 1.032 5.352 4.320 -0.000 0.000 0.291 235 A C -1.176 176.316 177.584 -0.154 0.000 1.159 235 A CA -0.705 51.250 52.037 -0.137 0.000 0.679 235 A CB 0.959 19.618 19.000 -0.569 0.000 1.285 235 A HN 1.814 nan 8.150 nan 0.000 0.428 236 A N -0.635 122.114 122.820 -0.118 0.000 2.469 236 A HA 0.693 5.013 4.320 -0.000 0.000 0.299 236 A C -0.541 177.044 177.584 0.002 0.000 1.098 236 A CA -0.490 51.523 52.037 -0.039 0.000 0.737 236 A CB 0.923 19.929 19.000 0.010 0.000 1.312 236 A HN 1.626 nan 8.150 nan 0.000 0.414 237 V N 1.417 121.361 119.914 0.049 0.000 2.644 237 V HA 0.356 4.476 4.120 -0.000 0.000 0.305 237 V C 1.650 177.776 176.094 0.053 0.000 1.053 237 V CA 2.170 64.518 62.300 0.080 0.000 1.186 237 V CB 0.112 31.979 31.823 0.074 0.000 0.895 237 V HN 2.206 nan 8.190 nan 0.000 0.490 238 G N 3.490 112.317 108.800 0.045 0.000 2.241 238 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.244 238 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.244 238 G C 0.224 175.140 174.900 0.026 0.000 0.998 238 G CA 0.300 45.412 45.100 0.020 0.000 0.621 238 G HN 0.768 nan 8.290 nan 0.000 0.519 239 E N 1.178 121.411 120.200 0.054 0.000 2.338 239 E HA 0.474 4.824 4.350 -0.000 0.000 0.272 239 E C 0.131 176.759 176.600 0.046 0.000 1.029 239 E CA -0.338 56.096 56.400 0.057 0.000 0.872 239 E CB 0.296 30.032 29.700 0.061 0.000 1.015 239 E HN 0.327 nan 8.360 nan 0.000 0.417 240 K N 3.037 123.429 120.400 -0.013 0.000 2.253 240 K HA 0.320 4.640 4.320 -0.000 0.000 0.277 240 K C -1.188 175.283 176.600 -0.216 0.000 1.053 240 K CA -0.599 55.581 56.287 -0.179 0.000 0.892 240 K CB 1.604 34.038 32.500 -0.110 0.000 1.102 240 K HN 0.206 nan 8.250 nan 0.000 0.469 241 V N 4.507 124.252 119.914 -0.282 0.000 2.540 241 V HA 0.285 4.405 4.120 -0.000 0.000 0.302 241 V C -0.754 175.180 176.094 -0.266 0.000 1.035 241 V CA -1.038 61.190 62.300 -0.120 0.000 0.873 241 V CB 1.596 33.539 31.823 0.199 0.000 0.992 241 V HN 0.566 nan 8.190 nan 0.000 0.428 242 L N 6.421 127.491 121.223 -0.255 0.000 2.264 242 L HA 0.602 4.942 4.340 -0.000 0.000 0.289 242 L C -0.474 176.371 176.870 -0.042 0.000 1.044 242 L CA 0.292 55.022 54.840 -0.184 0.000 0.807 242 L CB 0.902 42.682 42.059 -0.464 0.000 1.192 242 L HN 0.542 nan 8.230 nan 0.000 0.425 243 I N 6.137 126.760 120.570 0.088 0.000 2.359 243 I HA 0.291 4.461 4.170 -0.000 0.000 0.284 243 I C -0.568 175.672 176.117 0.204 0.000 1.018 243 I CA -0.744 60.638 61.300 0.136 0.000 1.173 243 I CB 1.449 39.509 38.000 0.100 0.000 1.326 243 I HN 0.222 nan 8.210 nan 0.000 0.462 244 V N 5.845 125.868 119.914 0.182 0.000 2.498 244 V HA 0.218 4.338 4.120 -0.000 0.000 0.279 244 V C -0.348 175.949 176.094 0.337 0.000 1.048 244 V CA -0.318 62.128 62.300 0.243 0.000 0.967 244 V CB 1.017 32.936 31.823 0.159 0.000 0.988 244 V HN 0.639 nan 8.190 nan 0.000 0.473 245 H N 2.800 122.020 119.070 0.250 0.000 2.689 245 H HA 0.647 5.204 4.556 0.000 0.000 0.346 245 H C -0.264 175.172 175.328 0.181 0.000 1.037 245 H CA -0.219 55.949 56.048 0.199 0.000 1.234 245 H CB 1.553 31.458 29.762 0.239 0.000 1.572 245 H HN 0.790 nan 8.280 nan 0.000 0.524 246 S N 4.600 120.491 115.700 0.319 0.000 2.568 246 S HA 0.467 4.937 4.470 -0.000 0.000 0.293 246 S C -1.122 173.585 174.600 0.179 0.000 1.089 246 S CA -0.946 57.399 58.200 0.242 0.000 0.945 246 S CB 2.445 65.776 63.200 0.220 0.000 1.077 246 S HN 0.621 nan 8.310 nan 0.000 0.485 247 Q N 0.641 120.500 119.800 0.099 0.000 2.309 247 Q HA 0.501 4.841 4.340 -0.000 0.000 0.254 247 Q C 0.032 176.030 176.000 -0.003 0.000 0.938 247 Q CA -0.352 55.474 55.803 0.039 0.000 0.789 247 Q CB 1.694 30.453 28.738 0.035 0.000 1.313 247 Q HN 0.973 nan 8.270 nan 0.000 0.438 248 A N 3.151 125.948 122.820 -0.039 0.000 2.169 248 A HA -0.022 4.298 4.320 -0.000 0.000 0.212 248 A C 1.182 178.715 177.584 -0.085 0.000 1.153 248 A CA 1.488 53.479 52.037 -0.076 0.000 0.756 248 A CB 0.156 19.081 19.000 -0.125 0.000 0.813 248 A HN 0.630 nan 8.150 nan 0.000 0.471 249 N N -1.766 116.904 118.700 -0.049 0.000 2.266 249 N HA 0.148 4.888 4.740 -0.000 0.000 0.217 249 N C 0.152 175.668 175.510 0.010 0.000 1.211 249 N CA 0.018 53.052 53.050 -0.026 0.000 0.881 249 N CB 0.540 39.021 38.487 -0.010 0.000 1.153 249 N HN 0.314 nan 8.380 nan 0.000 0.489 250 R N 0.195 120.698 120.500 0.005 0.000 2.668 250 R HA 0.242 4.582 4.340 -0.000 0.000 0.272 250 R C -1.534 174.747 176.300 -0.032 0.000 1.019 250 R CA -0.638 55.471 56.100 0.015 0.000 0.894 250 R CB 0.940 31.266 30.300 0.044 0.000 1.228 250 R HN 0.031 nan 8.270 nan 0.000 0.460 251 D N 1.193 121.570 120.400 -0.038 0.000 2.419 251 D HA 0.098 4.738 4.640 -0.000 0.000 0.236 251 D C -0.143 176.049 176.300 -0.180 0.000 1.165 251 D CA 0.825 54.724 54.000 -0.168 0.000 0.882 251 D CB 1.409 42.200 40.800 -0.014 0.000 1.201 251 D HN 0.409 nan 8.370 nan 0.000 0.443 252 T N -0.373 113.966 114.554 -0.359 0.000 2.864 252 T HA 0.587 4.937 4.350 -0.000 0.000 0.299 252 T C -1.392 173.101 174.700 -0.344 0.000 1.166 252 T CA -1.000 60.946 62.100 -0.258 0.000 1.007 252 T CB 1.023 69.783 68.868 -0.179 0.000 1.219 252 T HN 0.508 nan 8.240 nan 0.000 0.506 253 R N 2.016 122.385 120.500 -0.219 0.000 2.629 253 R HA 0.407 4.747 4.340 -0.000 0.000 0.275 253 R C -3.197 172.866 176.300 -0.395 0.000 1.719 253 R CA -1.799 54.196 56.100 -0.175 0.000 1.472 253 R CB 0.738 31.080 30.300 0.070 0.000 1.237 253 R HN 0.310 nan 8.270 nan 0.000 0.589 254 P HA 0.051 nan 4.420 nan 0.000 0.269 254 P C -1.099 175.440 177.300 -1.268 0.000 1.209 254 P CA 0.089 62.550 63.100 -1.065 0.000 0.776 254 P CB 0.482 31.462 31.700 -1.200 0.000 0.876 255 H N 1.382 119.865 119.070 -0.977 0.000 3.026 255 H HA 0.500 5.056 4.556 -0.000 0.000 0.352 255 H C -1.684 173.475 175.328 -0.281 0.000 1.090 255 H CA -0.907 54.777 56.048 -0.607 0.000 1.268 255 H CB 0.813 30.468 29.762 -0.179 0.000 1.816 255 H HN 0.180 nan 8.280 nan 0.000 0.518 256 L N 6.794 127.836 121.223 -0.302 0.000 2.259 256 L HA 0.403 4.743 4.340 -0.000 0.000 0.288 256 L C -0.936 175.949 176.870 0.026 0.000 1.051 256 L CA -0.147 54.730 54.840 0.062 0.000 0.824 256 L CB -0.050 42.016 42.059 0.012 0.000 1.206 256 L HN 0.620 nan 8.230 nan 0.000 0.429 257 I N 6.546 127.337 120.570 0.368 0.000 2.505 257 I HA 0.280 4.450 4.170 -0.000 0.000 0.287 257 I C 1.393 177.647 176.117 0.229 0.000 1.104 257 I CA 0.816 62.342 61.300 0.377 0.000 1.387 257 I CB 0.105 38.312 38.000 0.345 0.000 1.404 257 I HN 0.911 nan 8.210 nan 0.000 0.528 258 G N 4.095 112.961 108.800 0.111 0.000 2.213 258 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.226 258 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.226 258 G C 0.299 175.259 174.900 0.101 0.000 0.992 258 G CA -0.231 44.874 45.100 0.008 0.000 0.632 258 G HN 0.956 nan 8.290 nan 0.000 0.511 259 G N -1.360 107.408 108.800 -0.053 0.000 3.262 259 G HA2 0.776 4.736 3.960 -0.000 0.000 0.229 259 G HA3 0.776 4.736 3.960 -0.000 0.000 0.229 259 G C -0.837 173.460 174.900 -1.006 0.000 1.280 259 G CA -0.134 44.707 45.100 -0.432 0.000 0.951 259 G HN 0.633 nan 8.290 nan 0.000 0.589 260 H N -2.576 115.984 119.070 -0.849 0.000 2.933 260 H HA 0.560 5.116 4.556 0.000 0.000 0.310 260 H C -0.156 174.874 175.328 -0.496 0.000 1.351 260 H CA -0.239 55.548 56.048 -0.434 0.000 1.137 260 H CB 1.744 31.402 29.762 -0.172 0.000 1.853 260 H HN 0.796 nan 8.280 nan 0.000 0.539 261 G N 0.165 108.897 108.800 -0.114 0.000 2.547 261 G HA2 0.159 4.119 3.960 -0.000 0.000 0.327 261 G HA3 0.159 4.119 3.960 -0.000 0.000 0.327 261 G C -0.273 174.485 174.900 -0.236 0.000 1.118 261 G CA -0.391 44.446 45.100 -0.439 0.000 1.022 261 G HN 0.573 nan 8.290 nan 0.000 0.464 262 D N 1.173 121.543 120.400 -0.051 0.000 2.117 262 D HA -0.056 4.584 4.640 -0.000 0.000 0.197 262 D C -0.119 175.783 176.300 -0.664 0.000 0.987 262 D CA 1.591 55.437 54.000 -0.257 0.000 0.829 262 D CB 0.101 40.835 40.800 -0.110 0.000 0.961 262 D HN 0.512 nan 8.370 nan 0.000 0.460 263 Y N -0.840 119.348 120.300 -0.187 0.000 2.373 263 Y HA 0.462 5.012 4.550 -0.000 0.000 0.336 263 Y C -0.516 175.049 175.900 -0.558 0.000 0.979 263 Y CA -0.932 56.900 58.100 -0.446 0.000 1.080 263 Y CB 2.272 40.367 38.460 -0.609 0.000 1.190 263 Y HN -0.419 nan 8.280 nan 0.000 0.446 264 V N 2.810 122.423 119.914 -0.500 0.000 2.443 264 V HA 0.208 4.328 4.120 -0.000 0.000 0.293 264 V C -0.918 174.975 176.094 -0.335 0.000 1.021 264 V CA -1.116 60.912 62.300 -0.454 0.000 0.848 264 V CB 1.296 32.749 31.823 -0.615 0.000 0.998 264 V HN 0.780 nan 8.190 nan 0.000 0.424 265 W N 4.097 125.408 121.300 0.018 0.000 2.081 265 W HA 0.322 4.982 4.660 0.000 0.000 0.433 265 W C 1.094 177.620 176.519 0.012 0.000 0.876 265 W CA -0.263 57.113 57.345 0.051 0.000 1.631 265 W CB 0.506 30.044 29.460 0.131 0.000 1.757 265 W HN 0.811 nan 8.180 nan 0.000 0.298 266 A N 1.801 124.711 122.820 0.150 0.000 1.969 266 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 266 A C 2.109 179.782 177.584 0.148 0.000 1.169 266 A CA 2.146 54.284 52.037 0.169 0.000 0.635 266 A CB -0.543 18.567 19.000 0.182 0.000 0.810 266 A HN 0.475 nan 8.150 nan 0.000 0.445 267 T N -4.525 110.100 114.554 0.118 0.000 3.113 267 T HA 0.356 4.706 4.350 -0.000 0.000 0.256 267 T C 1.481 176.159 174.700 -0.037 0.000 1.131 267 T CA 1.163 63.296 62.100 0.055 0.000 1.074 267 T CB -0.126 68.771 68.868 0.049 0.000 0.944 267 T HN 1.670 nan 8.240 nan 0.000 0.516 268 G N 1.426 110.215 108.800 -0.019 0.000 2.184 268 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.264 268 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.264 268 G C -0.076 174.492 174.900 -0.555 0.000 0.975 268 G CA 0.166 45.132 45.100 -0.223 0.000 0.642 268 G HN 0.621 nan 8.290 nan 0.000 0.536 269 K N 0.034 120.233 120.400 -0.335 0.000 2.265 269 K HA 0.560 4.880 4.320 -0.000 0.000 0.267 269 K C 0.655 177.162 176.600 -0.156 0.000 0.994 269 K CA -1.112 54.940 56.287 -0.391 0.000 0.860 269 K CB 0.832 33.219 32.500 -0.189 0.000 1.099 269 K HN 0.145 nan 8.250 nan 0.000 0.448 270 F N 0.673 120.549 119.950 -0.123 0.000 2.502 270 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 270 F C 1.449 177.298 175.800 0.082 0.000 1.111 270 F CA 0.251 58.150 58.000 -0.170 0.000 1.445 270 F CB 0.162 38.971 39.000 -0.318 0.000 1.081 270 F HN 0.429 nan 8.300 nan 0.000 0.558 271 N N -0.385 118.448 118.700 0.221 0.000 2.463 271 N HA -0.021 4.719 4.740 -0.000 0.000 0.181 271 N C 0.166 175.780 175.510 0.173 0.000 1.078 271 N CA 0.569 53.725 53.050 0.178 0.000 0.902 271 N CB -0.177 38.384 38.487 0.122 0.000 0.970 271 N HN -0.012 nan 8.380 nan 0.000 0.451 272 T N 3.293 117.968 114.554 0.201 0.000 2.728 272 T HA 0.284 4.634 4.350 -0.000 0.000 0.296 272 T C -2.479 172.371 174.700 0.250 0.000 0.940 272 T CA -1.285 60.923 62.100 0.181 0.000 1.013 272 T CB 1.658 70.611 68.868 0.142 0.000 0.912 272 T HN -0.031 nan 8.240 nan 0.000 0.484 273 P HA 0.117 nan 4.420 nan 0.000 0.264 273 P C -2.307 174.993 177.300 0.001 0.000 1.183 273 P CA -1.048 62.120 63.100 0.113 0.000 0.763 273 P CB -0.275 31.459 31.700 0.057 0.000 0.807 274 P HA 0.117 nan 4.420 nan 0.000 0.275 274 P C -0.529 176.617 177.300 -0.256 0.000 1.228 274 P CA -0.014 62.786 63.100 -0.500 0.000 0.786 274 P CB 0.708 31.713 31.700 -1.158 0.000 0.927 275 D N 0.259 120.528 120.400 -0.218 0.000 2.357 275 D HA 0.238 4.878 4.640 -0.000 0.000 0.242 275 D C 0.259 176.428 176.300 -0.219 0.000 1.153 275 D CA 0.122 54.030 54.000 -0.154 0.000 0.918 275 D CB 0.797 41.542 40.800 -0.091 0.000 1.181 275 D HN 0.184 nan 8.370 nan 0.000 0.435 276 V N -2.424 117.375 119.914 -0.192 0.000 3.001 276 V HA 0.443 4.563 4.120 -0.000 0.000 0.314 276 V C -0.380 175.579 176.094 -0.223 0.000 1.099 276 V CA -0.980 61.153 62.300 -0.278 0.000 0.989 276 V CB 2.038 33.685 31.823 -0.293 0.000 1.040 276 V HN 0.511 nan 8.190 nan 0.000 0.434 277 D N 0.063 120.301 120.400 -0.270 0.000 2.837 277 D HA -0.139 4.501 4.640 -0.000 0.000 0.230 277 D C 0.188 176.426 176.300 -0.103 0.000 1.152 277 D CA 1.019 54.893 54.000 -0.210 0.000 0.736 277 D CB -0.723 39.958 40.800 -0.198 0.000 1.084 277 D HN 0.800 nan 8.370 nan 0.000 0.429 278 Q N 0.190 119.955 119.800 -0.059 0.000 2.332 278 Q HA 0.111 4.451 4.340 -0.000 0.000 0.263 278 Q C 1.780 177.931 176.000 0.253 0.000 0.979 278 Q CA 0.248 56.106 55.803 0.093 0.000 0.885 278 Q CB 0.982 29.779 28.738 0.098 0.000 1.218 278 Q HN 0.601 nan 8.270 nan 0.000 0.405 279 E N 1.036 121.390 120.200 0.257 0.000 2.075 279 E HA 0.013 4.363 4.350 -0.000 0.000 0.190 279 E C -0.321 176.410 176.600 0.219 0.000 0.969 279 E CA 0.626 57.171 56.400 0.241 0.000 0.815 279 E CB 0.349 30.181 29.700 0.220 0.000 0.776 279 E HN 0.362 nan 8.360 nan 0.000 0.457 280 T N 1.134 115.841 114.554 0.254 0.000 2.991 280 T HA 0.375 4.725 4.350 -0.000 0.000 0.303 280 T C -1.405 173.436 174.700 0.235 0.000 1.015 280 T CA -0.868 61.287 62.100 0.092 0.000 1.007 280 T CB 0.764 69.634 68.868 0.003 0.000 1.034 280 T HN 0.364 nan 8.240 nan 0.000 0.446 281 W N 2.263 123.598 121.300 0.058 0.000 2.594 281 W HA 0.875 5.534 4.660 -0.000 0.000 0.365 281 W C -1.145 175.458 176.519 0.140 0.000 1.196 281 W CA -1.429 55.965 57.345 0.082 0.000 1.258 281 W CB 0.621 30.115 29.460 0.056 0.000 1.405 281 W HN 0.507 nan 8.180 nan 0.000 0.640 282 F N 1.936 121.999 119.950 0.189 0.000 2.539 282 F HA 0.606 5.133 4.527 0.000 0.000 0.318 282 F C -1.215 174.640 175.800 0.093 0.000 1.135 282 F CA -1.629 56.408 58.000 0.062 0.000 0.915 282 F CB 0.987 40.015 39.000 0.047 0.000 1.176 282 F HN 0.248 nan 8.300 nan 0.000 0.440 283 I N 8.382 128.611 120.570 -0.569 0.000 2.410 283 I HA 0.366 4.536 4.170 -0.000 0.000 0.286 283 I C -2.327 173.405 176.117 -0.641 0.000 1.009 283 I CA -2.118 58.955 61.300 -0.378 0.000 1.111 283 I CB 1.962 39.859 38.000 -0.171 0.000 1.262 283 I HN 0.368 nan 8.210 nan 0.000 0.443 284 P HA 0.107 nan 4.420 nan 0.000 0.274 284 P C 0.187 177.420 177.300 -0.113 0.000 1.231 284 P CA -0.137 62.824 63.100 -0.230 0.000 0.790 284 P CB 0.719 32.444 31.700 0.042 0.000 0.951 285 G N 0.632 109.394 108.800 -0.064 0.000 2.224 285 G HA2 0.271 4.231 3.960 -0.000 0.000 0.239 285 G HA3 0.271 4.231 3.960 -0.000 0.000 0.239 285 G C 1.013 175.933 174.900 0.034 0.000 1.240 285 G CA 0.403 45.495 45.100 -0.013 0.000 0.896 285 G HN 0.915 nan 8.290 nan 0.000 0.496 286 G N -0.106 108.727 108.800 0.055 0.000 2.131 286 G HA2 0.295 4.255 3.960 -0.000 0.000 0.223 286 G HA3 0.295 4.255 3.960 -0.000 0.000 0.223 286 G C 0.285 175.322 174.900 0.228 0.000 0.990 286 G CA 0.627 45.828 45.100 0.168 0.000 0.671 286 G HN 2.123 nan 8.290 nan 0.000 0.521 287 A N -1.219 121.667 122.820 0.110 0.000 2.566 287 A HA 1.105 5.425 4.320 -0.000 0.000 0.292 287 A C -0.097 177.517 177.584 0.051 0.000 1.112 287 A CA 0.268 52.362 52.037 0.095 0.000 0.707 287 A CB 1.289 20.322 19.000 0.054 0.000 1.302 287 A HN 2.077 nan 8.150 nan 0.000 0.409 288 A N -0.366 122.466 122.820 0.021 0.000 2.356 288 A HA 0.921 5.241 4.320 -0.000 0.000 0.323 288 A C 0.194 177.787 177.584 0.016 0.000 1.119 288 A CA -0.048 52.009 52.037 0.034 0.000 0.790 288 A CB 1.426 20.424 19.000 -0.003 0.000 1.273 288 A HN 2.156 nan 8.150 nan 0.000 0.452 289 G N -1.046 107.823 108.800 0.115 0.000 2.730 289 G HA2 0.819 4.779 3.960 -0.000 0.000 0.289 289 G HA3 0.819 4.779 3.960 -0.000 0.000 0.289 289 G C -0.882 174.158 174.900 0.233 0.000 1.341 289 G CA -0.094 45.101 45.100 0.158 0.000 0.932 289 G HN 1.771 nan 8.290 nan 0.000 0.481 290 A N -1.011 121.985 122.820 0.293 0.000 2.455 290 A HA 0.913 5.233 4.320 -0.000 0.000 0.300 290 A C -0.450 177.359 177.584 0.376 0.000 1.040 290 A CA -0.008 52.248 52.037 0.364 0.000 0.697 290 A CB 1.603 20.838 19.000 0.390 0.000 1.265 290 A HN 2.127 nan 8.150 nan 0.000 0.407 291 A N 1.213 124.186 122.820 0.255 0.000 2.355 291 A HA 0.786 5.106 4.320 -0.000 0.000 0.317 291 A C -1.353 176.369 177.584 0.230 0.000 1.094 291 A CA -0.394 51.659 52.037 0.028 0.000 0.764 291 A CB 0.821 19.595 19.000 -0.377 0.000 1.230 291 A HN 1.402 nan 8.150 nan 0.000 0.448 292 F N 2.456 122.474 119.950 0.113 0.000 2.444 292 F HA 0.670 5.197 4.527 0.000 0.000 0.342 292 F C -1.200 174.701 175.800 0.167 0.000 1.121 292 F CA -0.524 57.602 58.000 0.209 0.000 0.997 292 F CB 1.298 40.502 39.000 0.340 0.000 1.130 292 F HN 0.588 nan 8.300 nan 0.000 0.454 293 Y N 3.664 123.865 120.300 -0.165 0.000 2.470 293 Y HA 0.450 5.000 4.550 -0.000 0.000 0.341 293 Y C -0.992 174.735 175.900 -0.289 0.000 1.021 293 Y CA -1.039 56.935 58.100 -0.211 0.000 1.025 293 Y CB 1.944 40.149 38.460 -0.425 0.000 1.266 293 Y HN 0.514 nan 8.280 nan 0.000 0.448 294 T N 7.158 121.273 114.554 -0.731 0.000 2.743 294 T HA 0.365 4.715 4.350 -0.000 0.000 0.292 294 T C -0.573 173.497 174.700 -1.051 0.000 0.972 294 T CA -0.216 61.523 62.100 -0.602 0.000 0.967 294 T CB -0.346 68.381 68.868 -0.234 0.000 0.926 294 T HN 0.361 nan 8.240 nan 0.000 0.459 295 F N 2.592 122.176 119.950 -0.609 0.000 2.529 295 F HA 0.136 4.663 4.527 0.000 0.000 0.365 295 F C 1.801 177.467 175.800 -0.224 0.000 1.102 295 F CA 0.202 57.961 58.000 -0.402 0.000 1.271 295 F CB 0.806 39.681 39.000 -0.209 0.000 1.120 295 F HN 0.485 nan 8.300 nan 0.000 0.579 296 Q N 1.066 120.907 119.800 0.067 0.000 2.245 296 Q HA 0.166 4.506 4.340 -0.000 0.000 0.250 296 Q C -0.325 175.709 176.000 0.057 0.000 0.830 296 Q CA 0.298 56.120 55.803 0.031 0.000 0.950 296 Q CB 1.212 29.941 28.738 -0.015 0.000 1.124 296 Q HN 0.608 nan 8.270 nan 0.000 0.502 297 Q N 1.102 121.025 119.800 0.205 0.000 2.372 297 Q HA 0.465 4.805 4.340 -0.000 0.000 0.273 297 Q C -2.492 173.737 176.000 0.383 0.000 1.078 297 Q CA -1.777 54.117 55.803 0.153 0.000 0.806 297 Q CB 2.942 31.694 28.738 0.024 0.000 1.332 297 Q HN -0.008 nan 8.270 nan 0.000 0.435 298 P HA 0.540 nan 4.420 nan 0.000 0.279 298 P C 0.065 177.609 177.300 0.407 0.000 1.276 298 P CA 0.272 63.584 63.100 0.354 0.000 0.801 298 P CB 1.096 32.966 31.700 0.284 0.000 1.127 299 G N -0.439 108.549 108.800 0.313 0.000 2.362 299 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.517 299 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.517 299 G C -1.337 173.718 174.900 0.258 0.000 1.256 299 G CA -0.759 44.474 45.100 0.221 0.000 1.027 299 G HN 0.464 nan 8.290 nan 0.000 0.491 300 I N 0.856 121.508 120.570 0.138 0.000 2.365 300 I HA 0.530 4.700 4.170 -0.000 0.000 0.291 300 I C -0.254 175.950 176.117 0.144 0.000 1.004 300 I CA -0.709 60.689 61.300 0.163 0.000 1.311 300 I CB 0.492 38.502 38.000 0.017 0.000 1.401 300 I HN 0.417 nan 8.210 nan 0.000 0.491 301 Y N 3.411 123.840 120.300 0.215 0.000 2.509 301 Y HA 0.681 5.231 4.550 -0.000 0.000 0.341 301 Y C 0.399 176.494 175.900 0.324 0.000 1.038 301 Y CA -1.108 57.162 58.100 0.283 0.000 1.089 301 Y CB 1.811 40.500 38.460 0.381 0.000 1.241 301 Y HN 0.618 nan 8.280 nan 0.000 0.468 302 A N 2.115 125.222 122.820 0.478 0.000 2.304 302 A HA 0.571 4.891 4.320 -0.000 0.000 0.323 302 A C -2.041 175.872 177.584 0.547 0.000 1.195 302 A CA -0.586 51.769 52.037 0.529 0.000 0.826 302 A CB 0.291 19.570 19.000 0.466 0.000 1.184 302 A HN 0.692 nan 8.150 nan 0.000 0.496 303 Y N 3.218 123.763 120.300 0.408 0.000 2.334 303 Y HA 0.529 5.079 4.550 -0.000 0.000 0.336 303 Y C -0.276 175.799 175.900 0.293 0.000 0.960 303 Y CA -0.607 57.686 58.100 0.321 0.000 1.164 303 Y CB 1.458 40.127 38.460 0.349 0.000 1.155 303 Y HN 0.846 nan 8.280 nan 0.000 0.478 304 V N 3.300 123.088 119.914 -0.210 0.000 3.078 304 V HA 0.549 4.669 4.120 -0.000 0.000 0.311 304 V C -0.934 175.040 176.094 -0.199 0.000 1.138 304 V CA -1.219 61.005 62.300 -0.127 0.000 1.007 304 V CB 1.973 33.636 31.823 -0.267 0.000 1.045 304 V HN 0.821 nan 8.190 nan 0.000 0.432 305 N N 1.708 120.363 118.700 -0.076 0.000 2.420 305 N HA 0.111 4.851 4.740 -0.000 0.000 0.262 305 N C 0.302 175.714 175.510 -0.164 0.000 1.144 305 N CA 0.141 53.115 53.050 -0.125 0.000 0.952 305 N CB 0.227 38.658 38.487 -0.093 0.000 1.081 305 N HN 0.962 nan 8.380 nan 0.000 0.480 306 H N 3.265 122.219 119.070 -0.193 0.000 2.645 306 H HA 0.056 4.612 4.556 0.000 0.000 0.300 306 H C -0.334 174.930 175.328 -0.106 0.000 1.065 306 H CA -0.037 55.912 56.048 -0.165 0.000 1.173 306 H CB -0.144 29.500 29.762 -0.197 0.000 1.383 306 H HN 0.524 nan 8.280 nan 0.000 0.566 307 N N 1.482 120.176 118.700 -0.010 0.000 2.402 307 N HA -0.015 4.725 4.740 -0.000 0.000 0.252 307 N C 1.050 176.498 175.510 -0.104 0.000 1.118 307 N CA -0.161 52.877 53.050 -0.020 0.000 0.945 307 N CB 0.503 38.980 38.487 -0.015 0.000 1.147 307 N HN 0.358 nan 8.380 nan 0.000 0.495 308 L N 3.900 125.065 121.223 -0.097 0.000 2.275 308 L HA -0.056 4.284 4.340 -0.000 0.000 0.215 308 L C 1.922 178.790 176.870 -0.004 0.000 1.119 308 L CA 0.623 55.409 54.840 -0.089 0.000 0.790 308 L CB -0.083 41.960 42.059 -0.027 0.000 0.919 308 L HN 0.582 nan 8.230 nan 0.000 0.443 309 I N -0.227 120.330 120.570 -0.022 0.000 2.202 309 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 309 I C 2.395 178.468 176.117 -0.073 0.000 1.091 309 I CA 1.320 62.607 61.300 -0.021 0.000 1.368 309 I CB -0.298 37.690 38.000 -0.020 0.000 1.058 309 I HN 0.253 nan 8.210 nan 0.000 0.410 310 E N 1.163 121.297 120.200 -0.110 0.000 2.077 310 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 310 E C 2.362 178.804 176.600 -0.263 0.000 0.989 310 E CA 1.342 57.644 56.400 -0.164 0.000 0.800 310 E CB -0.227 29.386 29.700 -0.146 0.000 0.746 310 E HN 0.534 nan 8.360 nan 0.000 0.452 311 A N 0.625 123.237 122.820 -0.348 0.000 1.858 311 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 311 A C 1.759 178.951 177.584 -0.653 0.000 1.190 311 A CA 1.307 52.963 52.037 -0.635 0.000 0.617 311 A CB -0.511 17.922 19.000 -0.944 0.000 0.827 311 A HN 0.228 nan 8.150 nan 0.000 0.443 312 F N -1.581 118.296 119.950 -0.122 0.000 2.717 312 F HA 0.191 4.718 4.527 -0.000 0.000 0.297 312 F C 2.280 178.031 175.800 -0.082 0.000 1.113 312 F CA 0.146 58.092 58.000 -0.090 0.000 1.319 312 F CB 0.530 39.484 39.000 -0.078 0.000 1.097 312 F HN 0.106 nan 8.300 nan 0.000 0.595 313 E N 0.187 120.411 120.200 0.040 0.000 2.244 313 E HA 0.175 4.525 4.350 -0.000 0.000 0.196 313 E C 2.021 178.577 176.600 -0.073 0.000 0.939 313 E CA 0.685 57.080 56.400 -0.009 0.000 0.884 313 E CB 0.236 29.927 29.700 -0.015 0.000 0.850 313 E HN 0.371 nan 8.360 nan 0.000 0.481 314 L N -0.945 120.206 121.223 -0.120 0.000 2.554 314 L HA 0.292 4.632 4.340 -0.000 0.000 0.225 314 L C 1.326 178.092 176.870 -0.174 0.000 1.104 314 L CA 0.643 55.384 54.840 -0.165 0.000 0.866 314 L CB 0.465 42.427 42.059 -0.163 0.000 1.047 314 L HN 0.245 nan 8.230 nan 0.000 0.468 315 G N 0.042 108.718 108.800 -0.207 0.000 2.227 315 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.168 315 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.168 315 G C 0.420 175.056 174.900 -0.440 0.000 1.006 315 G CA -0.151 44.807 45.100 -0.236 0.000 0.684 315 G HN 0.284 nan 8.290 nan 0.000 0.489 316 A N 0.277 122.753 122.820 -0.574 0.000 3.118 316 A HA 0.845 5.165 4.320 -0.000 0.000 0.256 316 A C 0.674 177.741 177.584 -0.862 0.000 1.667 316 A CA 1.099 52.526 52.037 -1.016 0.000 1.338 316 A CB -0.643 17.909 19.000 -0.746 0.000 1.127 316 A HN 2.011 nan 8.150 nan 0.000 0.634 317 A N 0.454 122.911 122.820 -0.605 0.000 2.408 317 A HA 0.798 5.118 4.320 -0.000 0.000 0.295 317 A C -0.186 177.439 177.584 0.068 0.000 1.040 317 A CA 0.195 52.135 52.037 -0.161 0.000 0.707 317 A CB 0.991 19.818 19.000 -0.288 0.000 1.235 317 A HN 1.627 nan 8.150 nan 0.000 0.418 318 A N 1.782 124.805 122.820 0.338 0.000 2.350 318 A HA 0.893 5.213 4.320 -0.000 0.000 0.318 318 A C -0.606 177.119 177.584 0.235 0.000 1.132 318 A CA -0.556 51.583 52.037 0.170 0.000 0.811 318 A CB 0.884 19.999 19.000 0.192 0.000 1.313 318 A HN 0.959 nan 8.150 nan 0.000 0.454 319 H N -1.095 118.017 119.070 0.070 0.000 2.622 319 H HA 0.571 5.127 4.556 -0.000 0.000 0.363 319 H C -1.673 173.633 175.328 -0.037 0.000 1.151 319 H CA -0.429 55.693 56.048 0.123 0.000 1.184 319 H CB 1.909 31.734 29.762 0.105 0.000 1.643 319 H HN 0.521 nan 8.280 nan 0.000 0.531 320 F N 1.392 121.489 119.950 0.244 0.000 2.469 320 F HA 0.344 4.871 4.527 0.000 0.000 0.332 320 F C -0.042 175.833 175.800 0.125 0.000 1.103 320 F CA -0.810 57.244 58.000 0.090 0.000 0.979 320 F CB 1.561 40.572 39.000 0.018 0.000 1.137 320 F HN 0.240 nan 8.300 nan 0.000 0.463 321 K N 2.959 123.482 120.400 0.205 0.000 2.240 321 K HA 0.644 4.964 4.320 -0.000 0.000 0.271 321 K C -1.344 175.320 176.600 0.106 0.000 1.018 321 K CA -0.655 55.729 56.287 0.162 0.000 0.874 321 K CB 1.954 34.516 32.500 0.103 0.000 1.098 321 K HN 0.298 nan 8.250 nan 0.000 0.458 322 V N 2.779 122.766 119.914 0.122 0.000 2.444 322 V HA 0.233 4.353 4.120 -0.000 0.000 0.294 322 V C 0.190 176.337 176.094 0.088 0.000 1.022 322 V CA -0.945 61.367 62.300 0.019 0.000 0.850 322 V CB 1.553 33.343 31.823 -0.054 0.000 0.992 322 V HN 0.929 nan 8.190 nan 0.000 0.426 323 T N 1.456 116.041 114.554 0.051 0.000 2.899 323 T HA 0.868 5.218 4.350 -0.000 0.000 0.284 323 T C 0.368 175.119 174.700 0.085 0.000 1.004 323 T CA 0.275 62.419 62.100 0.073 0.000 1.043 323 T CB 1.704 70.604 68.868 0.054 0.000 1.013 323 T HN 1.810 nan 8.240 nan 0.000 0.518 324 G N 0.829 109.687 108.800 0.097 0.000 2.331 324 G HA2 0.149 4.109 3.960 -0.000 0.000 0.402 324 G HA3 0.149 4.109 3.960 -0.000 0.000 0.402 324 G C -1.586 173.391 174.900 0.128 0.000 1.275 324 G CA -1.063 44.096 45.100 0.098 0.000 1.003 324 G HN 0.885 nan 8.290 nan 0.000 0.500 325 E N 0.098 120.368 120.200 0.116 0.000 2.227 325 E HA 0.265 4.615 4.350 -0.000 0.000 0.282 325 E C -0.021 176.686 176.600 0.179 0.000 1.015 325 E CA -0.675 55.809 56.400 0.140 0.000 0.823 325 E CB 1.631 31.388 29.700 0.094 0.000 1.081 325 E HN 0.512 nan 8.360 nan 0.000 0.396 326 W N 4.030 125.363 121.300 0.056 0.000 2.193 326 W HA 0.026 4.686 4.660 -0.000 0.000 0.338 326 W C -0.363 176.188 176.519 0.055 0.000 1.310 326 W CA 0.110 57.490 57.345 0.059 0.000 1.243 326 W CB 0.720 30.208 29.460 0.047 0.000 1.165 326 W HN 0.450 nan 8.180 nan 0.000 0.566 327 N N 4.500 122.739 118.700 -0.768 0.000 2.558 327 N HA 0.032 4.772 4.740 -0.000 0.000 0.242 327 N C 0.280 175.471 175.510 -0.532 0.000 0.979 327 N CA -0.088 52.673 53.050 -0.482 0.000 0.931 327 N CB 0.555 38.823 38.487 -0.366 0.000 1.122 327 N HN 0.378 nan 8.380 nan 0.000 0.508 328 D N 1.444 121.779 120.400 -0.108 0.000 2.312 328 D HA -0.130 4.510 4.640 -0.000 0.000 0.211 328 D C 0.776 177.098 176.300 0.037 0.000 0.964 328 D CA 0.594 54.655 54.000 0.102 0.000 0.877 328 D CB 0.482 41.408 40.800 0.210 0.000 0.924 328 D HN 0.607 nan 8.370 nan 0.000 0.515 329 D N 0.869 121.256 120.400 -0.021 0.000 2.097 329 D HA -0.092 4.548 4.640 -0.000 0.000 0.195 329 D C 2.312 178.594 176.300 -0.030 0.000 0.989 329 D CA 0.664 54.654 54.000 -0.016 0.000 0.827 329 D CB -0.113 40.673 40.800 -0.024 0.000 0.966 329 D HN 0.148 nan 8.370 nan 0.000 0.456 330 L N -1.105 120.064 121.223 -0.090 0.000 2.056 330 L HA 0.023 4.363 4.340 -0.000 0.000 0.207 330 L C 1.296 178.142 176.870 -0.041 0.000 1.078 330 L CA 0.585 55.373 54.840 -0.085 0.000 0.749 330 L CB -0.098 41.871 42.059 -0.151 0.000 0.901 330 L HN 0.173 nan 8.230 nan 0.000 0.433 331 M N -1.345 118.230 119.600 -0.042 0.000 2.365 331 M HA 0.306 4.786 4.480 -0.000 0.000 0.288 331 M C -1.453 175.056 176.300 0.348 0.000 1.152 331 M CA -0.127 55.258 55.300 0.141 0.000 0.948 331 M CB 2.362 35.083 32.600 0.201 0.000 1.729 331 M HN -0.243 nan 8.290 nan 0.000 0.487 332 T N 1.464 116.190 114.554 0.285 0.000 2.923 332 T HA 0.402 4.752 4.350 -0.000 0.000 0.311 332 T C -1.427 173.369 174.700 0.161 0.000 1.183 332 T CA -0.369 61.904 62.100 0.288 0.000 1.020 332 T CB 1.875 70.875 68.868 0.219 0.000 1.165 332 T HN 0.666 nan 8.240 nan 0.000 0.482 333 S N 3.338 119.097 115.700 0.098 0.000 2.485 333 S HA 0.266 4.736 4.470 -0.000 0.000 0.312 333 S C 1.463 176.084 174.600 0.035 0.000 1.102 333 S CA -0.655 57.569 58.200 0.040 0.000 1.066 333 S CB -0.290 62.900 63.200 -0.016 0.000 1.102 333 S HN 0.543 nan 8.310 nan 0.000 0.519 334 V N 5.037 124.975 119.914 0.041 0.000 2.358 334 V HA 0.041 4.161 4.120 -0.000 0.000 0.246 334 V C 0.743 176.848 176.094 0.018 0.000 1.047 334 V CA 1.165 63.485 62.300 0.033 0.000 1.035 334 V CB -0.453 31.391 31.823 0.034 0.000 0.658 334 V HN 0.732 nan 8.190 nan 0.000 0.452 335 L N 0.131 121.362 121.223 0.013 0.000 2.404 335 L HA 0.767 5.107 4.340 -0.000 0.000 0.272 335 L C -0.033 176.835 176.870 -0.003 0.000 0.980 335 L CA -0.527 54.315 54.840 0.004 0.000 0.836 335 L CB 1.050 43.111 42.059 0.005 0.000 1.238 335 L HN 0.049 nan 8.230 nan 0.000 0.408 336 A N 5.801 128.614 122.820 -0.012 0.000 2.425 336 A HA 0.570 4.890 4.320 -0.000 0.000 0.242 336 A C -2.207 175.367 177.584 -0.018 0.000 1.077 336 A CA -0.911 51.113 52.037 -0.022 0.000 0.781 336 A CB -0.776 18.206 19.000 -0.031 0.000 1.020 336 A HN 0.670 nan 8.150 nan 0.000 0.494 337 P HA 0.062 nan 4.420 nan 0.000 0.257 337 P C -0.308 176.982 177.300 -0.017 0.000 1.162 337 P CA 1.051 64.140 63.100 -0.018 0.000 0.762 337 P CB 0.203 31.889 31.700 -0.023 0.000 0.753 338 S N 1.413 117.105 115.700 -0.013 0.000 2.588 338 S HA 0.663 5.133 4.470 -0.000 0.000 0.269 338 S C -0.125 174.470 174.600 -0.009 0.000 1.157 338 S CA -0.862 57.331 58.200 -0.011 0.000 0.824 338 S CB 1.020 64.214 63.200 -0.010 0.000 1.126 338 S HN 0.465 nan 8.310 nan 0.000 0.464 339 G N 1.676 110.471 108.800 -0.008 0.000 2.353 339 G HA2 0.418 4.378 3.960 -0.000 0.000 0.239 339 G HA3 0.418 4.378 3.960 -0.000 0.000 0.239 339 G C 0.519 175.415 174.900 -0.006 0.000 1.295 339 G CA 0.316 45.411 45.100 -0.007 0.000 0.884 339 G HN 1.167 nan 8.290 nan 0.000 0.537 340 T N 0.000 114.551 114.554 -0.005 0.000 3.816 340 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 340 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 340 T CB 0.000 68.866 68.868 -0.004 0.000 0.612 340 T HN 0.000 nan 8.240 nan 0.000 0.658