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 2xaa_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKAVQYTEIG SEPVXXDIPT PTPGXXEILL KVTAAGLCHS DIFVMDMPAA DATA SEQUENCE QYXYGLPLTL GHEGVGTVAX XXXXXXGFGV GDAVAVYGPW GCGACHACAR DATA SEQUENCE GRENYCTRAA DLGITPPGLG SPGSMAEYMI VDSARHLVPI GDLDPVAAAP DATA SEQUENCE LTDAGLTPYH AISRVLPLLG PGSTAVVIGV GGLGHVGIQI LRAVSAARVI DATA SEQUENCE AVDLDDDRLA LAREVGADAA VKSGAGAADA IRELTGGQGA TAVFDFVGAQ DATA SEQUENCE STIDTAQQVV AVDGHISVVG IHAGAHAKVG FFMIPFGASV VTPYWGTRSE DATA SEQUENCE LMEVVALARA GRLDIHTETF TLDEGPAAYR RLREGSIRGR GVVVP 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.349 176.300 0.082 0.000 1.140 1 M CA 0.000 55.364 55.300 0.106 0.000 0.988 1 M CB 0.000 32.716 32.600 0.194 0.000 1.302 2 K N 0.919 121.369 120.400 0.083 0.000 2.168 2 K HA 0.882 5.204 4.320 0.004 0.000 0.258 2 K C -0.183 176.460 176.600 0.072 0.000 1.010 2 K CA -0.107 56.219 56.287 0.065 0.000 0.929 2 K CB 1.051 33.583 32.500 0.054 0.000 0.998 2 K HN 1.691 nan 8.250 nan 0.000 0.479 3 A N 0.144 123.002 122.820 0.063 0.000 2.579 3 A HA 0.574 4.896 4.320 0.004 0.000 0.288 3 A C -0.224 177.400 177.584 0.066 0.000 1.079 3 A CA -0.023 52.055 52.037 0.067 0.000 0.889 3 A CB 0.241 19.285 19.000 0.074 0.000 1.439 3 A HN 2.066 nan 8.150 nan 0.000 0.399 4 V N 2.952 122.906 119.914 0.067 0.000 2.441 4 V HA 0.321 4.443 4.120 0.004 0.000 0.279 4 V C 0.512 176.661 176.094 0.091 0.000 0.990 4 V CA 1.019 63.367 62.300 0.079 0.000 1.116 4 V CB -0.536 31.343 31.823 0.093 0.000 0.977 4 V HN 0.815 nan 8.190 nan 0.000 0.470 5 Q N 3.366 123.217 119.800 0.085 0.000 2.252 5 Q HA 0.656 4.998 4.340 0.004 0.000 0.256 5 Q C -1.276 174.807 176.000 0.139 0.000 1.020 5 Q CA -0.629 55.233 55.803 0.098 0.000 0.913 5 Q CB 2.811 31.593 28.738 0.073 0.000 1.286 5 Q HN 0.848 nan 8.270 nan 0.000 0.480 6 Y N 0.159 120.444 120.300 -0.024 0.000 2.535 6 Y HA 0.228 4.781 4.550 0.004 0.000 0.341 6 Y C -0.283 175.582 175.900 -0.058 0.000 1.041 6 Y CA -0.236 57.826 58.100 -0.064 0.000 1.307 6 Y CB 0.920 39.326 38.460 -0.091 0.000 1.095 6 Y HN 0.557 nan 8.280 nan 0.000 0.534 7 T N 2.539 116.967 114.554 -0.209 0.000 3.040 7 T HA 0.039 4.391 4.350 0.004 0.000 0.250 7 T C -0.269 174.235 174.700 -0.327 0.000 1.058 7 T CA 0.223 62.187 62.100 -0.227 0.000 0.988 7 T CB -0.090 68.718 68.868 -0.099 0.000 0.993 7 T HN 0.741 nan 8.240 nan 0.000 0.519 8 E N 0.662 120.586 120.200 -0.461 0.000 2.281 8 E HA 0.596 4.948 4.350 0.004 0.000 0.266 8 E C -0.446 175.830 176.600 -0.539 0.000 0.893 8 E CA -1.038 55.110 56.400 -0.421 0.000 0.798 8 E CB 0.703 30.269 29.700 -0.223 0.000 1.245 8 E HN 0.129 nan 8.360 nan 0.000 0.410 9 I N 2.564 122.792 120.570 -0.570 0.000 2.769 9 I HA 0.427 4.599 4.170 0.004 0.000 0.285 9 I C 1.431 177.431 176.117 -0.195 0.000 1.173 9 I CA 0.921 61.916 61.300 -0.508 0.000 1.389 9 I CB -1.034 36.699 38.000 -0.445 0.000 1.404 9 I HN 1.039 nan 8.210 nan 0.000 0.544 10 G N 3.080 111.875 108.800 -0.008 0.000 2.175 10 G HA2 -0.010 3.952 3.960 0.004 0.000 0.182 10 G HA3 -0.010 3.952 3.960 0.004 0.000 0.182 10 G C 0.394 175.314 174.900 0.033 0.000 1.003 10 G CA 0.456 45.567 45.100 0.018 0.000 0.666 10 G HN 1.267 nan 8.290 nan 0.000 0.506 11 S N -0.651 115.106 115.700 0.096 0.000 4.093 11 S HA 0.798 5.270 4.470 0.004 0.000 0.213 11 S C -0.004 174.645 174.600 0.082 0.000 1.039 11 S CA -0.436 57.797 58.200 0.054 0.000 1.687 11 S CB 1.422 64.621 63.200 -0.002 0.000 0.882 11 S HN 0.367 nan 8.310 nan 0.000 0.701 12 E N 0.529 120.771 120.200 0.071 0.000 2.390 12 E HA 0.447 4.799 4.350 0.004 0.000 0.277 12 E C -2.695 173.946 176.600 0.068 0.000 0.939 12 E CA -1.555 54.870 56.400 0.042 0.000 0.769 12 E CB 1.889 31.595 29.700 0.009 0.000 1.251 12 E HN 0.218 nan 8.360 nan 0.000 0.450 13 P HA 0.173 nan 4.420 nan 0.000 0.307 13 P C -0.629 176.702 177.300 0.052 0.000 1.306 13 P CA -0.537 62.607 63.100 0.073 0.000 0.742 13 P CB 0.331 32.070 31.700 0.065 0.000 1.349 18 I N 0.943 121.536 120.570 0.037 0.000 2.934 18 I HA 0.825 4.997 4.170 0.004 0.000 0.315 18 I C -1.730 174.403 176.117 0.026 0.000 0.997 18 I CA -1.779 59.541 61.300 0.033 0.000 1.184 18 I CB 0.017 38.042 38.000 0.043 0.000 1.400 18 I HN 0.118 nan 8.210 nan 0.000 0.549 19 P HA 0.343 nan 4.420 nan 0.000 0.271 19 P C -0.387 176.913 177.300 0.001 0.000 1.244 19 P CA -0.026 63.077 63.100 0.004 0.000 0.793 19 P CB 0.097 31.799 31.700 0.003 0.000 0.984 20 T N 1.789 116.323 114.554 -0.033 0.000 2.756 20 T HA 0.469 4.821 4.350 0.004 0.000 0.290 20 T C -2.016 172.649 174.700 -0.059 0.000 0.985 20 T CA -0.859 61.199 62.100 -0.070 0.000 0.955 20 T CB 0.382 69.134 68.868 -0.193 0.000 0.930 20 T HN 0.328 nan 8.240 nan 0.000 0.451 21 P HA 0.611 nan 4.420 nan 0.000 0.279 21 P C -0.694 176.606 177.300 -0.000 0.000 1.282 21 P CA -0.567 62.540 63.100 0.011 0.000 0.788 21 P CB 0.616 32.346 31.700 0.050 0.000 1.139 22 T N -0.064 114.500 114.554 0.017 0.000 2.956 22 T HA 0.418 4.770 4.350 0.004 0.000 0.312 22 T C -2.266 172.450 174.700 0.026 0.000 1.151 22 T CA -0.692 61.415 62.100 0.011 0.000 1.024 22 T CB 1.682 70.550 68.868 0.001 0.000 1.140 22 T HN 0.354 nan 8.240 nan 0.000 0.473 23 P HA 0.574 nan 4.420 nan 0.000 0.330 23 P C 0.595 177.909 177.300 0.022 0.000 1.434 23 P CA 0.325 63.442 63.100 0.029 0.000 0.873 23 P CB -0.261 31.456 31.700 0.028 0.000 2.146 28 I N 1.613 122.191 120.570 0.013 0.000 2.802 28 I HA 0.414 4.587 4.170 0.004 0.000 0.298 28 I C -1.438 174.701 176.117 0.037 0.000 1.176 28 I CA -0.607 60.703 61.300 0.016 0.000 1.025 28 I CB 2.155 40.147 38.000 -0.012 0.000 1.243 28 I HN 0.357 nan 8.210 nan 0.000 0.424 29 L N 6.195 127.443 121.223 0.042 0.000 2.385 29 L HA 0.729 5.071 4.340 0.004 0.000 0.273 29 L C -1.832 175.083 176.870 0.075 0.000 0.990 29 L CA -0.162 54.724 54.840 0.077 0.000 0.821 29 L CB 1.478 43.592 42.059 0.092 0.000 1.279 29 L HN 0.440 nan 8.230 nan 0.000 0.412 30 L N 4.289 125.563 121.223 0.086 0.000 2.362 30 L HA 0.521 4.863 4.340 0.004 0.000 0.275 30 L C -0.348 176.532 176.870 0.017 0.000 0.998 30 L CA -0.880 53.981 54.840 0.035 0.000 0.820 30 L CB 1.860 43.922 42.059 0.005 0.000 1.270 30 L HN 0.593 nan 8.230 nan 0.000 0.415 31 K N 2.480 122.839 120.400 -0.068 0.000 2.363 31 K HA 0.262 4.585 4.320 0.004 0.000 0.289 31 K C -0.577 175.893 176.600 -0.217 0.000 1.063 31 K CA -0.449 55.649 56.287 -0.316 0.000 0.967 31 K CB 0.706 32.988 32.500 -0.362 0.000 0.987 31 K HN 0.362 nan 8.250 nan 0.000 0.473 32 V N 4.662 124.446 119.914 -0.218 0.000 2.585 32 V HA -0.052 4.070 4.120 0.004 0.000 0.296 32 V C 1.468 177.495 176.094 -0.112 0.000 1.035 32 V CA 0.553 62.785 62.300 -0.112 0.000 1.084 32 V CB 1.035 32.819 31.823 -0.065 0.000 0.953 32 V HN 1.064 nan 8.190 nan 0.000 0.483 33 T N 0.719 115.230 114.554 -0.071 0.000 3.000 33 T HA 0.592 4.944 4.350 0.004 0.000 0.248 33 T C 0.394 175.070 174.700 -0.041 0.000 1.034 33 T CA 0.497 62.562 62.100 -0.060 0.000 1.060 33 T CB 0.503 69.341 68.868 -0.050 0.000 0.983 33 T HN 1.078 nan 8.240 nan 0.000 0.482 34 A N 0.204 123.005 122.820 -0.031 0.000 2.610 34 A HA 0.876 5.198 4.320 0.004 0.000 0.291 34 A C -1.673 175.901 177.584 -0.016 0.000 1.086 34 A CA -0.643 51.383 52.037 -0.020 0.000 0.677 34 A CB 1.098 20.089 19.000 -0.015 0.000 1.278 34 A HN 1.013 nan 8.150 nan 0.000 0.414 35 A N 0.295 123.105 122.820 -0.018 0.000 2.402 35 A HA 0.732 5.055 4.320 0.004 0.000 0.291 35 A C 0.097 177.651 177.584 -0.051 0.000 1.051 35 A CA 0.149 52.167 52.037 -0.032 0.000 0.716 35 A CB 0.949 19.931 19.000 -0.029 0.000 1.223 35 A HN 2.171 nan 8.150 nan 0.000 0.425 36 G N 0.814 109.571 108.800 -0.071 0.000 2.415 36 G HA2 0.531 4.494 3.960 0.004 0.000 0.269 36 G HA3 0.531 4.494 3.960 0.004 0.000 0.269 36 G C -0.730 174.078 174.900 -0.153 0.000 1.209 36 G CA -0.322 44.725 45.100 -0.088 0.000 0.835 36 G HN 0.537 nan 8.290 nan 0.000 0.534 37 L N 1.723 122.855 121.223 -0.151 0.000 2.265 37 L HA 0.355 4.697 4.340 0.004 0.000 0.289 37 L C 0.416 177.251 176.870 -0.060 0.000 1.033 37 L CA -0.509 54.236 54.840 -0.159 0.000 0.814 37 L CB 1.177 43.012 42.059 -0.373 0.000 1.203 37 L HN 0.533 nan 8.230 nan 0.000 0.423 38 C N 2.007 121.291 119.300 -0.027 0.000 2.366 38 C HA 0.292 4.754 4.460 0.004 0.000 0.345 38 C C 2.124 177.198 174.990 0.140 0.000 1.209 38 C CA -0.363 58.695 59.018 0.067 0.000 2.050 38 C CB 0.405 28.232 27.740 0.145 0.000 2.359 38 C HN 1.013 nan 8.230 nan 0.000 0.527 39 H N 1.775 120.879 119.070 0.056 0.000 2.466 39 H HA -0.111 4.448 4.556 0.004 0.000 0.297 39 H C 2.078 177.440 175.328 0.055 0.000 1.113 39 H CA 2.479 58.561 56.048 0.056 0.000 1.273 39 H CB 0.485 30.271 29.762 0.040 0.000 1.371 39 H HN 0.752 nan 8.280 nan 0.000 0.528 40 S N -0.189 115.613 115.700 0.172 0.000 2.400 40 S HA -0.172 4.300 4.470 0.004 0.000 0.232 40 S C 1.503 176.141 174.600 0.063 0.000 1.025 40 S CA 1.291 59.547 58.200 0.093 0.000 0.993 40 S CB -0.134 63.041 63.200 -0.042 0.000 0.808 40 S HN 0.578 nan 8.310 nan 0.000 0.478 41 D N 1.546 121.967 120.400 0.035 0.000 2.104 41 D HA -0.110 4.532 4.640 0.004 0.000 0.194 41 D C 2.236 178.371 176.300 -0.274 0.000 0.994 41 D CA 1.542 55.462 54.000 -0.133 0.000 0.830 41 D CB -0.828 39.876 40.800 -0.161 0.000 0.959 41 D HN 0.482 nan 8.370 nan 0.000 0.452 42 I N 0.161 120.584 120.570 -0.245 0.000 2.423 42 I HA -0.177 3.995 4.170 0.004 0.000 0.254 42 I C 2.335 178.354 176.117 -0.163 0.000 1.151 42 I CA 1.275 62.405 61.300 -0.282 0.000 1.421 42 I CB -1.365 36.403 38.000 -0.387 0.000 1.079 42 I HN -0.051 nan 8.210 nan 0.000 0.431 43 F N 0.257 120.110 119.950 -0.162 0.000 2.293 43 F HA -0.010 4.519 4.527 0.004 0.000 0.297 43 F C 2.333 178.060 175.800 -0.122 0.000 1.089 43 F CA 1.836 59.776 58.000 -0.101 0.000 1.377 43 F CB 0.114 39.084 39.000 -0.049 0.000 1.051 43 F HN 0.046 nan 8.300 nan 0.000 0.511 44 V N 0.184 120.070 119.914 -0.047 0.000 2.667 44 V HA -0.243 3.879 4.120 0.004 0.000 0.252 44 V C 1.897 177.908 176.094 -0.139 0.000 1.065 44 V CA 1.694 63.917 62.300 -0.128 0.000 1.083 44 V CB -0.448 31.234 31.823 -0.235 0.000 0.692 44 V HN 0.337 nan 8.190 nan 0.000 0.468 45 M N -0.645 118.764 119.600 -0.319 0.000 2.428 45 M HA 0.147 4.629 4.480 0.004 0.000 0.239 45 M C 0.242 176.413 176.300 -0.214 0.000 1.121 45 M CA 0.387 55.424 55.300 -0.438 0.000 1.019 45 M CB 0.147 32.192 32.600 -0.925 0.000 1.485 45 M HN 0.184 nan 8.290 nan 0.000 0.484 46 D N 0.779 121.042 120.400 -0.229 0.000 2.491 46 D HA 0.232 4.874 4.640 0.004 0.000 0.228 46 D C -0.128 176.047 176.300 -0.208 0.000 1.183 46 D CA 0.307 54.183 54.000 -0.207 0.000 0.827 46 D CB 0.220 40.870 40.800 -0.250 0.000 0.989 46 D HN 0.246 nan 8.370 nan 0.000 0.494 47 M N 1.623 121.158 119.600 -0.109 0.000 2.063 47 M HA 0.293 4.775 4.480 0.004 0.000 0.348 47 M C -2.323 174.005 176.300 0.047 0.000 1.180 47 M CA -1.745 53.541 55.300 -0.024 0.000 1.059 47 M CB 1.349 34.023 32.600 0.125 0.000 1.544 47 M HN -0.302 nan 8.290 nan 0.000 0.447 48 P HA -0.010 nan 4.420 nan 0.000 0.266 48 P C 0.330 177.661 177.300 0.052 0.000 1.193 48 P CA 0.149 63.257 63.100 0.013 0.000 0.770 48 P CB 0.535 32.240 31.700 0.008 0.000 0.836 49 A N 3.031 125.854 122.820 0.005 0.000 1.954 49 A HA -0.300 4.022 4.320 0.004 0.000 0.222 49 A C 2.066 179.705 177.584 0.093 0.000 1.199 49 A CA 2.698 54.743 52.037 0.013 0.000 0.657 49 A CB -1.652 17.331 19.000 -0.028 0.000 0.823 49 A HN 0.619 nan 8.150 nan 0.000 0.463 50 A N -1.100 121.762 122.820 0.070 0.000 1.844 50 A HA -0.279 4.043 4.320 0.004 0.000 0.214 50 A C 2.140 179.787 177.584 0.105 0.000 1.217 50 A CA 2.285 54.366 52.037 0.072 0.000 0.644 50 A CB -1.146 17.881 19.000 0.045 0.000 0.850 50 A HN 0.673 nan 8.150 nan 0.000 0.456 51 Q N -1.479 118.382 119.800 0.101 0.000 2.065 51 Q HA -0.258 4.084 4.340 0.004 0.000 0.213 51 Q C 1.153 177.267 176.000 0.189 0.000 1.012 51 Q CA 2.106 57.981 55.803 0.120 0.000 0.876 51 Q CB -0.503 28.294 28.738 0.099 0.000 0.954 51 Q HN 0.654 nan 8.270 nan 0.000 0.413 55 G N 1.448 110.388 108.800 0.232 0.000 2.862 55 G HA2 0.036 3.998 3.960 0.004 0.000 0.686 55 G HA3 0.036 3.998 3.960 0.004 0.000 0.686 55 G C -1.413 173.643 174.900 0.260 0.000 1.134 55 G CA -0.553 44.668 45.100 0.202 0.000 0.791 55 G HN 0.229 nan 8.290 nan 0.000 0.592 56 L N 3.288 124.599 121.223 0.147 0.000 2.410 56 L HA 0.754 5.097 4.340 0.004 0.000 0.270 56 L C -1.460 175.431 176.870 0.035 0.000 0.983 56 L CA -1.801 53.074 54.840 0.060 0.000 0.822 56 L CB 1.768 43.787 42.059 -0.067 0.000 1.285 56 L HN 0.627 nan 8.230 nan 0.000 0.409 57 P HA 0.443 nan 4.420 nan 0.000 0.279 57 P C -1.374 175.976 177.300 0.083 0.000 1.239 57 P CA -0.459 62.664 63.100 0.038 0.000 0.789 57 P CB 2.020 33.738 31.700 0.031 0.000 0.933 58 L N 2.132 123.420 121.223 0.108 0.000 2.377 58 L HA 0.334 4.676 4.340 0.004 0.000 0.270 58 L C -0.353 176.591 176.870 0.123 0.000 0.991 58 L CA -0.102 54.821 54.840 0.139 0.000 0.851 58 L CB 1.345 43.529 42.059 0.208 0.000 1.218 58 L HN 0.344 nan 8.230 nan 0.000 0.420 59 T N 5.922 120.537 114.554 0.101 0.000 2.817 59 T HA 0.273 4.625 4.350 0.004 0.000 0.295 59 T C 0.724 175.478 174.700 0.090 0.000 0.958 59 T CA -0.053 62.102 62.100 0.092 0.000 1.157 59 T CB -0.104 68.816 68.868 0.086 0.000 0.898 59 T HN 0.452 nan 8.240 nan 0.000 0.536 60 L N 2.132 123.409 121.223 0.089 0.000 2.468 60 L HA 0.488 4.831 4.340 0.004 0.000 0.253 60 L C 1.182 178.092 176.870 0.068 0.000 1.237 60 L CA -0.115 54.775 54.840 0.083 0.000 0.823 60 L CB -0.069 42.051 42.059 0.102 0.000 1.124 60 L HN 0.978 nan 8.230 nan 0.000 0.504 61 G N 0.356 109.184 108.800 0.047 0.000 3.391 61 G HA2 -0.146 3.816 3.960 0.004 0.000 0.683 61 G HA3 -0.146 3.816 3.960 0.004 0.000 0.683 61 G C 0.126 175.013 174.900 -0.022 0.000 1.071 61 G CA -0.050 45.017 45.100 -0.054 0.000 0.904 61 G HN 0.962 nan 8.290 nan 0.000 0.452 62 H N 0.453 119.541 119.070 0.030 0.000 2.553 62 H HA 0.171 4.729 4.556 0.004 0.000 0.276 62 H C 0.542 175.943 175.328 0.120 0.000 0.979 62 H CA 0.701 56.791 56.048 0.070 0.000 1.268 62 H CB 0.658 30.477 29.762 0.095 0.000 1.450 62 H HN 0.632 nan 8.280 nan 0.000 0.527 63 E N 1.984 122.141 120.200 -0.072 0.000 2.104 63 E HA 0.393 4.745 4.350 0.004 0.000 0.278 63 E C -0.171 176.433 176.600 0.006 0.000 1.127 63 E CA -0.250 56.157 56.400 0.010 0.000 0.897 63 E CB 1.058 30.723 29.700 -0.058 0.000 1.043 63 E HN 0.474 nan 8.360 nan 0.000 0.410 64 G N 1.741 110.570 108.800 0.049 0.000 2.662 64 G HA2 0.505 4.467 3.960 0.004 0.000 0.302 64 G HA3 0.505 4.467 3.960 0.004 0.000 0.302 64 G C -0.523 174.400 174.900 0.038 0.000 1.389 64 G CA -0.589 44.533 45.100 0.037 0.000 0.998 64 G HN 0.336 nan 8.290 nan 0.000 0.502 65 V N -0.087 119.836 119.914 0.016 0.000 3.046 65 V HA 1.090 5.213 4.120 0.004 0.000 0.316 65 V C 0.432 176.519 176.094 -0.012 0.000 1.104 65 V CA -0.192 62.112 62.300 0.006 0.000 1.006 65 V CB 1.466 33.289 31.823 0.000 0.000 1.058 65 V HN 1.652 nan 8.190 nan 0.000 0.440 66 G N -0.169 108.615 108.800 -0.026 0.000 2.489 66 G HA2 0.591 4.553 3.960 0.004 0.000 0.305 66 G HA3 0.591 4.553 3.960 0.004 0.000 0.305 66 G C -1.191 173.675 174.900 -0.056 0.000 1.311 66 G CA 0.107 45.180 45.100 -0.045 0.000 0.813 66 G HN 1.109 nan 8.290 nan 0.000 0.480 67 T N -0.342 114.175 114.554 -0.063 0.000 2.921 67 T HA 0.478 4.830 4.350 0.004 0.000 0.297 67 T C -0.268 174.400 174.700 -0.053 0.000 1.013 67 T CA -0.296 61.769 62.100 -0.059 0.000 0.990 67 T CB 1.268 70.107 68.868 -0.048 0.000 1.023 67 T HN 0.836 nan 8.240 nan 0.000 0.447 68 V N 4.828 124.704 119.914 -0.063 0.000 2.452 68 V HA 0.426 4.549 4.120 0.004 0.000 0.286 68 V C 1.038 177.134 176.094 0.004 0.000 0.995 68 V CA 0.200 62.471 62.300 -0.048 0.000 1.116 68 V CB -0.701 31.078 31.823 -0.073 0.000 0.954 68 V HN 1.017 nan 8.190 nan 0.000 0.473 78 F N 0.791 120.730 119.950 -0.019 0.000 2.689 78 F HA 0.575 5.104 4.527 0.004 0.000 0.332 78 F C 0.524 176.320 175.800 -0.007 0.000 1.209 78 F CA -1.142 56.849 58.000 -0.013 0.000 1.028 78 F CB 1.878 40.870 39.000 -0.014 0.000 1.291 78 F HN 0.275 nan 8.300 nan 0.000 0.500 79 G N 2.621 111.560 108.800 0.232 0.000 2.378 79 G HA2 0.435 4.397 3.960 0.004 0.000 0.255 79 G HA3 0.435 4.397 3.960 0.004 0.000 0.255 79 G C -0.452 174.498 174.900 0.083 0.000 1.270 79 G CA -0.501 44.670 45.100 0.119 0.000 0.876 79 G HN 0.475 nan 8.290 nan 0.000 0.521 80 V N 2.605 122.553 119.914 0.057 0.000 2.493 80 V HA 0.443 4.566 4.120 0.004 0.000 0.292 80 V C 1.599 177.708 176.094 0.026 0.000 1.016 80 V CA 1.093 63.414 62.300 0.035 0.000 1.097 80 V CB 0.082 31.925 31.823 0.034 0.000 0.947 80 V HN 1.675 nan 8.190 nan 0.000 0.479 81 G N 3.447 112.254 108.800 0.012 0.000 2.218 81 G HA2 -0.186 3.776 3.960 0.004 0.000 0.216 81 G HA3 -0.186 3.776 3.960 0.004 0.000 0.216 81 G C -0.099 174.800 174.900 -0.001 0.000 0.994 81 G CA -0.106 44.998 45.100 0.006 0.000 0.637 81 G HN 0.681 nan 8.290 nan 0.000 0.505 82 D N 1.649 122.049 120.400 -0.000 0.000 2.487 82 D HA 0.500 5.142 4.640 0.004 0.000 0.243 82 D C 0.782 177.056 176.300 -0.043 0.000 1.154 82 D CA 1.121 55.118 54.000 -0.004 0.000 0.876 82 D CB 1.163 41.974 40.800 0.019 0.000 1.161 82 D HN 0.765 nan 8.370 nan 0.000 0.478 83 A N 2.561 125.367 122.820 -0.024 0.000 2.354 83 A HA 0.528 4.850 4.320 0.004 0.000 0.281 83 A C 0.093 177.653 177.584 -0.039 0.000 1.174 83 A CA -0.423 51.594 52.037 -0.033 0.000 0.828 83 A CB 0.170 19.159 19.000 -0.017 0.000 1.099 83 A HN 0.408 nan 8.150 nan 0.000 0.516 84 V N -1.038 118.838 119.914 -0.063 0.000 3.181 84 V HA 0.994 5.116 4.120 0.004 0.000 0.308 84 V C -0.127 175.950 176.094 -0.028 0.000 1.214 84 V CA -0.494 61.765 62.300 -0.068 0.000 1.053 84 V CB 1.327 33.031 31.823 -0.198 0.000 1.069 84 V HN 1.710 nan 8.190 nan 0.000 0.441 85 A N 0.900 123.724 122.820 0.007 0.000 2.401 85 A HA 0.888 5.210 4.320 0.004 0.000 0.310 85 A C -0.896 176.741 177.584 0.088 0.000 1.075 85 A CA -0.758 51.305 52.037 0.043 0.000 0.746 85 A CB 2.038 21.067 19.000 0.048 0.000 1.277 85 A HN 1.428 nan 8.150 nan 0.000 0.425 86 V N 2.467 122.450 119.914 0.115 0.000 2.333 86 V HA 0.168 4.290 4.120 0.004 0.000 0.274 86 V C -0.447 175.762 176.094 0.192 0.000 1.028 86 V CA -0.330 62.082 62.300 0.186 0.000 0.851 86 V CB 0.536 32.472 31.823 0.190 0.000 1.000 86 V HN 0.774 nan 8.190 nan 0.000 0.456 87 Y N 4.378 124.750 120.300 0.120 0.000 2.544 87 Y HA 0.377 4.929 4.550 0.004 0.000 0.330 87 Y C 1.269 177.123 175.900 -0.077 0.000 1.136 87 Y CA 0.738 58.844 58.100 0.009 0.000 1.417 87 Y CB 1.196 39.703 38.460 0.079 0.000 1.229 87 Y HN 0.677 nan 8.280 nan 0.000 0.532 88 G N 5.909 114.054 108.800 -1.092 0.000 2.456 88 G HA2 -0.046 3.916 3.960 0.004 0.000 0.213 88 G HA3 -0.046 3.916 3.960 0.004 0.000 0.213 88 G C -1.748 172.203 174.900 -1.582 0.000 1.215 88 G CA -0.032 44.271 45.100 -1.328 0.000 0.805 88 G HN 0.621 nan 8.290 nan 0.000 0.537 89 P HA 0.097 nan 4.420 nan 0.000 0.244 89 P C -0.645 176.492 177.300 -0.271 0.000 1.769 89 P CA -0.816 61.726 63.100 -0.931 0.000 1.102 89 P CB -0.361 30.839 31.700 -0.833 0.000 1.937 90 W N 2.504 123.595 121.300 -0.349 0.000 2.193 90 W HA 0.416 5.078 4.660 0.003 0.000 0.338 90 W C 0.980 177.496 176.519 -0.005 0.000 1.310 90 W CA 0.314 57.519 57.345 -0.232 0.000 1.243 90 W CB -0.001 29.285 29.460 -0.290 0.000 1.165 90 W HN 0.280 nan 8.180 nan 0.000 0.566 91 G N 0.480 109.479 108.800 0.332 0.000 3.022 91 G HA2 0.368 4.330 3.960 0.004 0.000 0.284 91 G HA3 0.368 4.330 3.960 0.004 0.000 0.284 91 G C 0.481 175.500 174.900 0.198 0.000 1.375 91 G CA -0.171 45.068 45.100 0.232 0.000 0.902 91 G HN 0.721 nan 8.290 nan 0.000 0.538 92 C N -1.664 117.718 119.300 0.137 0.000 2.411 92 C HA 0.357 4.819 4.460 0.004 0.000 0.279 92 C C 2.381 177.411 174.990 0.067 0.000 1.288 92 C CA 0.915 59.991 59.018 0.096 0.000 1.764 92 C CB -1.111 26.675 27.740 0.077 0.000 1.974 92 C HN 2.432 nan 8.230 nan 0.000 0.498 93 G N -0.142 108.697 108.800 0.065 0.000 2.176 93 G HA2 0.029 3.992 3.960 0.004 0.000 0.253 93 G HA3 0.029 3.992 3.960 0.004 0.000 0.253 93 G C 0.781 175.681 174.900 0.001 0.000 0.979 93 G CA 0.738 45.846 45.100 0.013 0.000 0.641 93 G HN 1.754 nan 8.290 nan 0.000 0.530 94 A N -1.176 121.659 122.820 0.024 0.000 2.548 94 A HA 0.566 4.889 4.320 0.004 0.000 0.236 94 A C 1.600 179.209 177.584 0.042 0.000 1.246 94 A CA 1.421 53.472 52.037 0.022 0.000 0.993 94 A CB -0.482 18.529 19.000 0.019 0.000 1.209 94 A HN 1.746 nan 8.150 nan 0.000 0.570 95 C N -2.148 117.187 119.300 0.059 0.000 2.641 95 C HA 0.401 4.863 4.460 0.004 0.000 0.318 95 C C 1.886 176.938 174.990 0.104 0.000 1.490 95 C CA 0.258 59.329 59.018 0.088 0.000 2.260 95 C CB -0.480 27.321 27.740 0.101 0.000 2.103 95 C HN 0.607 nan 8.230 nan 0.000 0.641 96 H N 0.261 119.357 119.070 0.042 0.000 2.353 96 H HA -0.099 4.459 4.556 0.004 0.000 0.300 96 H C 2.155 177.516 175.328 0.055 0.000 1.090 96 H CA 2.355 58.427 56.048 0.041 0.000 1.327 96 H CB -0.188 29.596 29.762 0.037 0.000 1.383 96 H HN 0.835 nan 8.280 nan 0.000 0.508 97 A N 0.259 123.108 122.820 0.048 0.000 1.873 97 A HA -0.149 4.174 4.320 0.004 0.000 0.215 97 A C 2.863 180.454 177.584 0.012 0.000 1.186 97 A CA 1.317 53.376 52.037 0.037 0.000 0.616 97 A CB -1.152 17.942 19.000 0.158 0.000 0.823 97 A HN 0.598 nan 8.150 nan 0.000 0.442 98 C N -1.015 118.306 119.300 0.035 0.000 2.435 98 C HA 0.135 4.597 4.460 0.004 0.000 0.279 98 C C 3.258 178.233 174.990 -0.026 0.000 1.321 98 C CA 0.594 59.628 59.018 0.026 0.000 1.752 98 C CB -1.225 26.545 27.740 0.051 0.000 1.959 98 C HN 0.688 nan 8.230 nan 0.000 0.500 99 A N 0.301 123.095 122.820 -0.044 0.000 2.015 99 A HA -0.132 4.190 4.320 0.004 0.000 0.219 99 A C 2.096 179.628 177.584 -0.086 0.000 1.163 99 A CA 1.087 53.086 52.037 -0.063 0.000 0.646 99 A CB -0.410 18.557 19.000 -0.055 0.000 0.806 99 A HN 0.686 nan 8.150 nan 0.000 0.448 100 R N -1.135 119.299 120.500 -0.109 0.000 2.335 100 R HA 0.194 4.536 4.340 0.004 0.000 0.223 100 R C 1.180 177.446 176.300 -0.057 0.000 0.940 100 R CA 0.461 56.507 56.100 -0.091 0.000 1.086 100 R CB -0.189 30.041 30.300 -0.118 0.000 1.073 100 R HN 0.639 nan 8.270 nan 0.000 0.504 101 G N 1.790 110.548 108.800 -0.070 0.000 2.155 101 G HA2 -0.352 3.611 3.960 0.004 0.000 0.257 101 G HA3 -0.352 3.611 3.960 0.004 0.000 0.257 101 G C 0.357 175.219 174.900 -0.063 0.000 0.983 101 G CA 0.078 45.116 45.100 -0.103 0.000 0.676 101 G HN 0.375 nan 8.290 nan 0.000 0.528 102 R N 0.285 120.789 120.500 0.006 0.000 4.263 102 R HA 0.263 4.605 4.340 0.004 0.000 0.248 102 R C 1.365 177.716 176.300 0.084 0.000 1.796 102 R CA 0.074 56.213 56.100 0.066 0.000 1.518 102 R CB 0.006 30.400 30.300 0.157 0.000 1.342 102 R HN 0.537 nan 8.270 nan 0.000 0.706 103 E N 1.218 121.480 120.200 0.104 0.000 2.268 103 E HA -0.179 4.174 4.350 0.004 0.000 0.195 103 E C 1.304 177.979 176.600 0.124 0.000 0.995 103 E CA 0.807 57.306 56.400 0.166 0.000 0.836 103 E CB 0.070 29.939 29.700 0.281 0.000 0.763 103 E HN 0.507 nan 8.360 nan 0.000 0.491 104 N N 0.681 119.368 118.700 -0.021 0.000 2.348 104 N HA -0.222 4.521 4.740 0.004 0.000 0.185 104 N C 0.621 176.108 175.510 -0.038 0.000 1.019 104 N CA 1.269 54.219 53.050 -0.167 0.000 0.880 104 N CB -0.384 37.736 38.487 -0.613 0.000 0.965 104 N HN 0.288 nan 8.380 nan 0.000 0.437 105 Y N 0.225 120.637 120.300 0.188 0.000 2.720 105 Y HA 0.309 4.862 4.550 0.003 0.000 0.277 105 Y C 0.560 176.542 175.900 0.135 0.000 1.144 105 Y CA -1.796 56.409 58.100 0.174 0.000 1.221 105 Y CB -0.619 37.931 38.460 0.150 0.000 1.163 105 Y HN 0.071 nan 8.280 nan 0.000 0.537 106 C N 2.041 121.481 119.300 0.233 0.000 2.642 106 C HA 0.113 4.575 4.460 0.004 0.000 0.420 106 C C 1.986 177.067 174.990 0.153 0.000 1.349 106 C CA 1.090 60.213 59.018 0.176 0.000 1.821 106 C CB -0.166 27.667 27.740 0.156 0.000 2.637 106 C HN 0.767 nan 8.230 nan 0.000 0.605 107 T N 2.709 117.340 114.554 0.128 0.000 3.067 107 T HA 0.096 4.449 4.350 0.004 0.000 0.257 107 T C 1.541 176.288 174.700 0.078 0.000 1.105 107 T CA 0.625 62.785 62.100 0.101 0.000 1.104 107 T CB -0.109 68.814 68.868 0.091 0.000 0.925 107 T HN 0.806 nan 8.240 nan 0.000 0.498 108 R N 0.323 120.871 120.500 0.080 0.000 2.365 108 R HA 0.503 4.845 4.340 0.004 0.000 0.223 108 R C 2.466 178.804 176.300 0.064 0.000 0.899 108 R CA 0.682 56.820 56.100 0.065 0.000 1.059 108 R CB -0.282 30.056 30.300 0.063 0.000 1.086 108 R HN 0.492 nan 8.270 nan 0.000 0.522 109 A N 1.647 124.514 122.820 0.078 0.000 1.855 109 A HA -0.067 4.255 4.320 0.004 0.000 0.215 109 A C 2.347 179.960 177.584 0.049 0.000 1.191 109 A CA 1.730 53.815 52.037 0.080 0.000 0.613 109 A CB -0.573 18.490 19.000 0.105 0.000 0.829 109 A HN 0.259 nan 8.150 nan 0.000 0.442 110 A N 0.277 123.116 122.820 0.030 0.000 1.870 110 A HA -0.319 4.003 4.320 0.004 0.000 0.219 110 A C 1.789 179.376 177.584 0.005 0.000 1.224 110 A CA 2.247 54.284 52.037 0.001 0.000 0.650 110 A CB -0.941 18.054 19.000 -0.007 0.000 0.836 110 A HN 0.489 nan 8.150 nan 0.000 0.454 111 D N -0.664 119.746 120.400 0.017 0.000 2.264 111 D HA -0.021 4.621 4.640 0.004 0.000 0.208 111 D C 1.583 177.896 176.300 0.021 0.000 0.966 111 D CA 0.747 54.756 54.000 0.015 0.000 0.864 111 D CB -0.127 40.685 40.800 0.019 0.000 0.933 111 D HN 0.461 nan 8.370 nan 0.000 0.499 112 L N -0.333 120.909 121.223 0.032 0.000 2.592 112 L HA 0.182 4.524 4.340 0.004 0.000 0.227 112 L C 0.867 177.760 176.870 0.038 0.000 1.127 112 L CA -0.052 54.811 54.840 0.038 0.000 0.884 112 L CB 0.089 42.179 42.059 0.051 0.000 1.065 112 L HN -0.014 nan 8.230 nan 0.000 0.457 113 G N 1.902 110.718 108.800 0.025 0.000 2.370 113 G HA2 -0.279 3.683 3.960 0.004 0.000 0.293 113 G HA3 -0.279 3.683 3.960 0.004 0.000 0.293 113 G C -0.206 174.722 174.900 0.047 0.000 0.992 113 G CA -0.007 45.103 45.100 0.017 0.000 1.247 113 G HN 0.297 nan 8.290 nan 0.000 0.505 114 I N 1.625 122.234 120.570 0.064 0.000 2.382 114 I HA 0.436 4.608 4.170 0.004 0.000 0.286 114 I C 0.575 176.748 176.117 0.095 0.000 1.002 114 I CA -0.448 60.925 61.300 0.121 0.000 1.135 114 I CB 1.828 39.925 38.000 0.162 0.000 1.288 114 I HN 0.387 nan 8.210 nan 0.000 0.448 115 T N 4.052 118.654 114.554 0.079 0.000 2.887 115 T HA 0.609 4.962 4.350 0.004 0.000 0.288 115 T C -2.781 171.843 174.700 -0.127 0.000 1.021 115 T CA -2.272 59.828 62.100 -0.000 0.000 1.000 115 T CB 1.943 70.801 68.868 -0.017 0.000 1.034 115 T HN 0.162 nan 8.240 nan 0.000 0.467 116 P HA 0.304 nan 4.420 nan 0.000 0.272 116 P C -2.664 174.341 177.300 -0.491 0.000 1.230 116 P CA -1.720 61.059 63.100 -0.536 0.000 0.788 116 P CB -0.687 30.917 31.700 -0.159 0.000 0.949 117 P HA -0.015 nan 4.420 nan 0.000 0.268 117 P C 0.978 178.238 177.300 -0.066 0.000 1.205 117 P CA 1.001 63.897 63.100 -0.340 0.000 0.771 117 P CB -0.037 31.484 31.700 -0.298 0.000 0.858 118 G N 2.163 110.973 108.800 0.017 0.000 2.189 118 G HA2 -0.264 3.698 3.960 0.004 0.000 0.267 118 G HA3 -0.264 3.698 3.960 0.004 0.000 0.267 118 G C 0.289 175.245 174.900 0.092 0.000 0.975 118 G CA 0.359 45.515 45.100 0.093 0.000 0.644 118 G HN 0.525 nan 8.290 nan 0.000 0.537 119 L N -0.991 120.270 121.223 0.063 0.000 3.393 119 L HA 0.564 4.906 4.340 0.004 0.000 0.319 119 L C 1.424 178.443 176.870 0.249 0.000 1.309 119 L CA 0.481 55.395 54.840 0.124 0.000 0.962 119 L CB 0.714 42.822 42.059 0.081 0.000 1.391 119 L HN 0.732 nan 8.230 nan 0.000 0.607 120 G N -1.438 107.467 108.800 0.175 0.000 2.672 120 G HA2 -0.146 3.816 3.960 0.004 0.000 0.197 120 G HA3 -0.146 3.816 3.960 0.004 0.000 0.197 120 G C 0.070 175.015 174.900 0.074 0.000 0.995 120 G CA -0.103 45.078 45.100 0.134 0.000 0.754 120 G HN 0.169 nan 8.290 nan 0.000 0.505 121 S N 1.117 116.839 115.700 0.037 0.000 2.648 121 S HA 0.770 5.242 4.470 0.004 0.000 0.305 121 S C -2.863 171.766 174.600 0.049 0.000 1.094 121 S CA -1.185 57.039 58.200 0.040 0.000 0.983 121 S CB 2.399 65.594 63.200 -0.009 0.000 1.101 121 S HN 0.095 nan 8.310 nan 0.000 0.514 122 P HA 0.244 nan 4.420 nan 0.000 0.271 122 P C -0.003 177.343 177.300 0.077 0.000 1.220 122 P CA -0.021 63.132 63.100 0.089 0.000 0.768 122 P CB 0.202 31.966 31.700 0.106 0.000 0.848 123 G N 1.188 110.032 108.800 0.073 0.000 2.531 123 G HA2 0.296 4.259 3.960 0.004 0.000 0.253 123 G HA3 0.296 4.259 3.960 0.004 0.000 0.253 123 G C 0.826 175.767 174.900 0.068 0.000 1.439 123 G CA -0.083 45.055 45.100 0.063 0.000 1.056 123 G HN 0.457 nan 8.290 nan 0.000 0.555 124 S N -1.791 113.940 115.700 0.052 0.000 2.540 124 S HA 0.125 4.597 4.470 0.004 0.000 0.218 124 S C 1.665 176.283 174.600 0.030 0.000 0.977 124 S CA 0.080 58.305 58.200 0.041 0.000 0.918 124 S CB 0.015 63.229 63.200 0.024 0.000 0.806 124 S HN 0.308 nan 8.310 nan 0.000 0.496 125 M N 2.021 121.644 119.600 0.039 0.000 2.571 125 M HA 0.484 4.967 4.480 0.004 0.000 0.235 125 M C 0.585 176.915 176.300 0.049 0.000 1.216 125 M CA -0.215 55.106 55.300 0.036 0.000 0.979 125 M CB -0.189 32.440 32.600 0.049 0.000 1.616 125 M HN 0.553 nan 8.290 nan 0.000 0.469 126 A N -0.180 122.675 122.820 0.058 0.000 2.621 126 A HA 0.736 5.058 4.320 0.004 0.000 0.267 126 A C 0.984 178.604 177.584 0.060 0.000 1.506 126 A CA 0.450 52.533 52.037 0.078 0.000 0.873 126 A CB -0.210 18.853 19.000 0.106 0.000 1.577 126 A HN 0.404 nan 8.150 nan 0.000 0.536 127 E N -2.399 117.863 120.200 0.103 0.000 2.399 127 E HA 0.424 4.777 4.350 0.004 0.000 0.205 127 E C -0.097 176.395 176.600 -0.180 0.000 0.906 127 E CA 0.328 56.729 56.400 0.003 0.000 0.998 127 E CB -0.047 29.720 29.700 0.112 0.000 1.002 127 E HN 0.588 nan 8.360 nan 0.000 0.501 128 Y N -0.592 119.725 120.300 0.029 0.000 2.602 128 Y HA 0.719 5.271 4.550 0.004 0.000 0.342 128 Y C 0.090 176.015 175.900 0.042 0.000 1.029 128 Y CA -1.244 56.874 58.100 0.030 0.000 1.080 128 Y CB 2.366 40.842 38.460 0.027 0.000 1.284 128 Y HN 0.296 nan 8.280 nan 0.000 0.485 129 M N 1.082 120.799 119.600 0.196 0.000 2.603 129 M HA 0.629 5.111 4.480 0.004 0.000 0.275 129 M C -2.406 173.984 176.300 0.150 0.000 1.226 129 M CA -0.773 54.620 55.300 0.156 0.000 0.870 129 M CB 2.302 34.980 32.600 0.130 0.000 1.716 129 M HN 0.377 nan 8.290 nan 0.000 0.482 130 I N 2.696 123.363 120.570 0.161 0.000 2.392 130 I HA 0.516 4.688 4.170 0.004 0.000 0.295 130 I C -0.707 175.557 176.117 0.245 0.000 0.985 130 I CA -0.819 60.579 61.300 0.163 0.000 1.221 130 I CB 1.748 39.834 38.000 0.144 0.000 1.366 130 I HN 0.569 nan 8.210 nan 0.000 0.467 131 V N 6.332 126.353 119.914 0.178 0.000 2.378 131 V HA 0.115 4.237 4.120 0.004 0.000 0.288 131 V C 1.115 177.169 176.094 -0.066 0.000 1.016 131 V CA -0.680 61.713 62.300 0.155 0.000 0.840 131 V CB 1.510 33.413 31.823 0.134 0.000 0.994 131 V HN 0.816 nan 8.190 nan 0.000 0.431 132 D N 3.308 123.535 120.400 -0.288 0.000 2.149 132 D HA -0.151 4.492 4.640 0.004 0.000 0.194 132 D C 0.872 177.041 176.300 -0.218 0.000 1.001 132 D CA 1.713 55.557 54.000 -0.261 0.000 0.849 132 D CB 0.429 41.001 40.800 -0.379 0.000 0.939 132 D HN 0.534 nan 8.370 nan 0.000 0.449 133 S N -2.258 113.271 115.700 -0.285 0.000 2.564 133 S HA 0.583 5.055 4.470 0.004 0.000 0.274 133 S C 0.400 174.878 174.600 -0.202 0.000 1.124 133 S CA -0.123 57.937 58.200 -0.234 0.000 0.869 133 S CB 1.707 64.719 63.200 -0.313 0.000 1.105 133 S HN 0.225 nan 8.310 nan 0.000 0.472 134 A N 3.469 126.221 122.820 -0.114 0.000 1.969 134 A HA -0.035 4.287 4.320 0.004 0.000 0.218 134 A C 2.025 179.630 177.584 0.035 0.000 1.169 134 A CA 1.521 53.584 52.037 0.042 0.000 0.635 134 A CB -0.710 18.336 19.000 0.078 0.000 0.810 134 A HN 0.929 nan 8.150 nan 0.000 0.445 135 R N -0.687 119.694 120.500 -0.198 0.000 2.293 135 R HA -0.117 4.225 4.340 0.004 0.000 0.219 135 R C 0.495 176.653 176.300 -0.237 0.000 1.091 135 R CA 1.707 57.652 56.100 -0.259 0.000 1.004 135 R CB -0.750 29.315 30.300 -0.391 0.000 0.865 135 R HN 0.690 nan 8.270 nan 0.000 0.469 136 H N 0.215 119.246 119.070 -0.065 0.000 2.567 136 H HA 0.330 4.888 4.556 0.004 0.000 0.294 136 H C -0.479 174.909 175.328 0.100 0.000 1.050 136 H CA -0.428 55.623 56.048 0.004 0.000 1.168 136 H CB 0.250 29.929 29.762 -0.137 0.000 1.422 136 H HN 0.017 nan 8.280 nan 0.000 0.562 137 L N 1.144 122.471 121.223 0.173 0.000 2.381 137 L HA 0.434 4.776 4.340 0.004 0.000 0.274 137 L C -0.868 176.112 176.870 0.183 0.000 0.988 137 L CA -0.995 53.913 54.840 0.114 0.000 0.824 137 L CB 2.700 44.684 42.059 -0.125 0.000 1.263 137 L HN -0.068 nan 8.230 nan 0.000 0.410 138 V N 3.825 123.813 119.914 0.123 0.000 2.409 138 V HA 0.357 4.479 4.120 0.004 0.000 0.291 138 V C -2.205 173.948 176.094 0.097 0.000 1.020 138 V CA -1.890 60.480 62.300 0.118 0.000 0.848 138 V CB 1.776 33.647 31.823 0.079 0.000 0.990 138 V HN 0.554 nan 8.190 nan 0.000 0.430 139 P HA 0.171 nan 4.420 nan 0.000 0.263 139 P C 0.641 177.974 177.300 0.056 0.000 1.195 139 P CA 0.245 63.414 63.100 0.115 0.000 0.762 139 P CB 0.407 32.200 31.700 0.154 0.000 0.799 140 I N 0.127 120.716 120.570 0.032 0.000 4.082 140 I HA 0.370 4.542 4.170 0.004 0.000 0.337 140 I C 1.043 177.167 176.117 0.013 0.000 1.352 140 I CA -0.063 61.247 61.300 0.017 0.000 1.097 140 I CB -0.241 37.764 38.000 0.008 0.000 1.048 140 I HN 0.479 nan 8.210 nan 0.000 0.393 141 G N 3.521 112.332 108.800 0.018 0.000 2.582 141 G HA2 -0.409 3.553 3.960 0.004 0.000 0.288 141 G HA3 -0.409 3.553 3.960 0.004 0.000 0.288 141 G C 0.201 175.104 174.900 0.005 0.000 1.247 141 G CA 0.726 45.834 45.100 0.014 0.000 0.972 141 G HN 0.751 nan 8.290 nan 0.000 0.557 142 D N 0.337 120.739 120.400 0.003 0.000 2.504 142 D HA 0.336 4.978 4.640 0.004 0.000 0.243 142 D C 0.844 177.141 176.300 -0.005 0.000 1.203 142 D CA -0.321 53.678 54.000 -0.002 0.000 0.847 142 D CB -0.021 40.778 40.800 -0.002 0.000 0.973 142 D HN 0.487 nan 8.370 nan 0.000 0.490 143 L N 1.477 122.698 121.223 -0.004 0.000 2.416 143 L HA 0.188 4.530 4.340 0.004 0.000 0.272 143 L C -0.086 176.778 176.870 -0.010 0.000 1.161 143 L CA -0.396 54.440 54.840 -0.007 0.000 0.845 143 L CB 0.776 42.832 42.059 -0.005 0.000 1.119 143 L HN -0.010 nan 8.230 nan 0.000 0.464 144 D N 6.353 126.746 120.400 -0.013 0.000 2.363 144 D HA 0.094 4.736 4.640 0.004 0.000 0.263 144 D C -1.857 174.434 176.300 -0.016 0.000 1.258 144 D CA -1.163 52.827 54.000 -0.017 0.000 0.907 144 D CB 1.058 41.845 40.800 -0.021 0.000 1.107 144 D HN 0.397 nan 8.370 nan 0.000 0.495 145 P HA -0.198 nan 4.420 nan 0.000 0.216 145 P C 1.534 178.826 177.300 -0.014 0.000 1.150 145 P CA 0.521 63.612 63.100 -0.016 0.000 0.843 145 P CB 0.185 31.872 31.700 -0.022 0.000 0.787 146 V N 0.659 120.562 119.914 -0.018 0.000 2.219 146 V HA -0.316 3.806 4.120 0.004 0.000 0.248 146 V C 2.516 178.605 176.094 -0.007 0.000 1.053 146 V CA 2.580 64.871 62.300 -0.016 0.000 1.009 146 V CB -1.800 30.007 31.823 -0.026 0.000 0.636 146 V HN 0.128 nan 8.190 nan 0.000 0.445 147 A N -0.478 122.336 122.820 -0.009 0.000 2.024 147 A HA -0.108 4.215 4.320 0.004 0.000 0.220 147 A C 2.324 179.910 177.584 0.004 0.000 1.164 147 A CA 2.201 54.237 52.037 -0.001 0.000 0.643 147 A CB -0.650 18.346 19.000 -0.008 0.000 0.806 147 A HN 0.629 nan 8.150 nan 0.000 0.451 148 A N -0.299 122.521 122.820 0.000 0.000 1.898 148 A HA 0.296 4.618 4.320 0.004 0.000 0.214 148 A C 2.497 180.088 177.584 0.012 0.000 1.183 148 A CA 1.655 53.695 52.037 0.004 0.000 0.622 148 A CB -1.116 17.885 19.000 0.002 0.000 0.824 148 A HN 1.136 nan 8.150 nan 0.000 0.444 149 A N 0.786 123.612 122.820 0.010 0.000 1.906 149 A HA -0.221 4.101 4.320 0.004 0.000 0.222 149 A C 0.272 177.870 177.584 0.024 0.000 1.282 149 A CA 2.498 54.544 52.037 0.014 0.000 0.675 149 A CB -2.038 16.962 19.000 0.002 0.000 0.838 149 A HN 0.449 nan 8.150 nan 0.000 0.469 150 P HA -0.163 nan 4.420 nan 0.000 0.216 150 P C 1.505 178.825 177.300 0.034 0.000 1.153 150 P CA 1.127 64.244 63.100 0.027 0.000 0.858 150 P CB -0.243 31.476 31.700 0.033 0.000 0.789 151 L N -0.733 120.505 121.223 0.024 0.000 2.054 151 L HA -0.284 4.059 4.340 0.004 0.000 0.220 151 L C 2.409 179.314 176.870 0.058 0.000 1.081 151 L CA 2.598 57.450 54.840 0.020 0.000 0.780 151 L CB -2.177 39.885 42.059 0.005 0.000 0.893 151 L HN 0.174 nan 8.230 nan 0.000 0.438 152 T N -4.733 109.872 114.554 0.085 0.000 3.052 152 T HA -0.187 4.165 4.350 0.004 0.000 0.270 152 T C 1.162 176.030 174.700 0.280 0.000 1.147 152 T CA 1.664 63.851 62.100 0.145 0.000 1.089 152 T CB -0.000 68.953 68.868 0.142 0.000 0.875 152 T HN 0.505 nan 8.240 nan 0.000 0.541 153 D N -0.201 120.331 120.400 0.220 0.000 2.061 153 D HA 0.282 4.924 4.640 0.004 0.000 0.314 153 D C 1.899 178.245 176.300 0.077 0.000 1.237 153 D CA 0.455 54.589 54.000 0.223 0.000 1.206 153 D CB -0.657 40.236 40.800 0.154 0.000 1.911 153 D HN 0.238 nan 8.370 nan 0.000 0.481 154 A N 0.443 123.286 122.820 0.038 0.000 2.067 154 A HA 0.312 4.634 4.320 0.004 0.000 0.219 154 A C 1.962 179.528 177.584 -0.030 0.000 1.158 154 A CA 2.048 54.078 52.037 -0.011 0.000 0.661 154 A CB -0.639 18.356 19.000 -0.007 0.000 0.801 154 A HN 0.342 nan 8.150 nan 0.000 0.452 155 G N -0.639 108.169 108.800 0.013 0.000 2.599 155 G HA2 0.138 4.101 3.960 0.004 0.000 0.210 155 G HA3 0.138 4.101 3.960 0.004 0.000 0.210 155 G C 1.356 176.313 174.900 0.095 0.000 1.177 155 G CA 0.654 45.764 45.100 0.016 0.000 0.835 155 G HN 0.331 nan 8.290 nan 0.000 0.575 156 L N 1.419 122.715 121.223 0.122 0.000 1.997 156 L HA -0.091 4.251 4.340 0.004 0.000 0.216 156 L C 2.870 179.909 176.870 0.282 0.000 1.074 156 L CA 2.685 57.640 54.840 0.193 0.000 0.763 156 L CB -1.053 41.135 42.059 0.215 0.000 0.890 156 L HN 0.211 nan 8.230 nan 0.000 0.434 157 T N 0.159 114.862 114.554 0.248 0.000 2.708 157 T HA -0.074 4.278 4.350 0.004 0.000 0.266 157 T C -0.570 174.298 174.700 0.280 0.000 1.037 157 T CA 2.030 64.279 62.100 0.249 0.000 1.146 157 T CB -0.889 68.054 68.868 0.125 0.000 0.865 157 T HN 0.331 nan 8.240 nan 0.000 0.435 158 P HA 0.056 nan 4.420 nan 0.000 0.227 158 P C 0.839 178.225 177.300 0.143 0.000 1.161 158 P CA 0.480 63.721 63.100 0.235 0.000 0.788 158 P CB -0.068 31.680 31.700 0.082 0.000 0.822 159 Y N 0.135 120.471 120.300 0.059 0.000 2.145 159 Y HA -0.281 4.271 4.550 0.004 0.000 0.286 159 Y C 2.700 178.656 175.900 0.094 0.000 1.145 159 Y CA 1.995 60.123 58.100 0.047 0.000 1.148 159 Y CB -0.797 37.702 38.460 0.065 0.000 0.981 159 Y HN 0.015 nan 8.280 nan 0.000 0.507 160 H N -0.204 119.019 119.070 0.256 0.000 2.321 160 H HA -0.107 4.452 4.556 0.004 0.000 0.300 160 H C 2.121 177.532 175.328 0.140 0.000 1.087 160 H CA 1.853 58.019 56.048 0.196 0.000 1.319 160 H CB -0.543 29.342 29.762 0.206 0.000 1.379 160 H HN 0.332 nan 8.280 nan 0.000 0.501 161 A N 0.364 123.165 122.820 -0.033 0.000 1.972 161 A HA -0.081 4.241 4.320 0.004 0.000 0.219 161 A C 2.509 180.125 177.584 0.054 0.000 1.169 161 A CA 1.636 53.675 52.037 0.003 0.000 0.635 161 A CB -0.760 18.354 19.000 0.190 0.000 0.810 161 A HN 0.533 nan 8.150 nan 0.000 0.446 162 I N -0.734 119.745 120.570 -0.152 0.000 2.500 162 I HA -0.131 4.041 4.170 0.004 0.000 0.252 162 I C 2.453 178.468 176.117 -0.170 0.000 1.142 162 I CA 0.970 62.126 61.300 -0.240 0.000 1.451 162 I CB -0.020 37.721 38.000 -0.432 0.000 1.093 162 I HN 0.173 nan 8.210 nan 0.000 0.430 163 S N 0.432 115.986 115.700 -0.242 0.000 2.402 163 S HA -0.095 4.377 4.470 0.004 0.000 0.229 163 S C 2.013 176.550 174.600 -0.105 0.000 1.021 163 S CA 0.970 59.053 58.200 -0.195 0.000 0.974 163 S CB -0.194 62.924 63.200 -0.137 0.000 0.800 163 S HN 0.366 nan 8.310 nan 0.000 0.484 164 R N 0.720 121.142 120.500 -0.130 0.000 2.152 164 R HA -0.048 4.294 4.340 0.004 0.000 0.232 164 R C 1.494 177.700 176.300 -0.156 0.000 1.117 164 R CA 1.483 57.507 56.100 -0.126 0.000 0.981 164 R CB -0.151 30.055 30.300 -0.157 0.000 0.870 164 R HN 0.480 nan 8.270 nan 0.000 0.451 165 V N -3.248 116.586 119.914 -0.133 0.000 3.199 165 V HA 0.115 4.237 4.120 0.004 0.000 0.331 165 V C 1.270 177.338 176.094 -0.043 0.000 1.446 165 V CA -0.253 61.957 62.300 -0.150 0.000 1.120 165 V CB 0.258 31.887 31.823 -0.323 0.000 1.051 165 V HN -0.019 nan 8.190 nan 0.000 0.495 166 L N 2.176 123.376 121.223 -0.037 0.000 2.030 166 L HA -0.058 4.284 4.340 0.004 0.000 0.222 166 L C -0.121 176.742 176.870 -0.012 0.000 1.082 166 L CA 3.054 57.877 54.840 -0.028 0.000 0.785 166 L CB -1.659 40.361 42.059 -0.064 0.000 0.895 166 L HN 0.319 nan 8.230 nan 0.000 0.439 167 P HA -0.142 nan 4.420 nan 0.000 0.221 167 P C 1.814 179.112 177.300 -0.003 0.000 1.145 167 P CA 1.221 64.316 63.100 -0.009 0.000 0.795 167 P CB -0.130 31.563 31.700 -0.013 0.000 0.775 168 L N -2.112 119.108 121.223 -0.004 0.000 2.465 168 L HA -0.027 4.315 4.340 0.004 0.000 0.224 168 L C 1.112 177.994 176.870 0.021 0.000 1.145 168 L CA 0.621 55.464 54.840 0.005 0.000 0.834 168 L CB -0.708 41.350 42.059 -0.001 0.000 0.944 168 L HN -0.032 nan 8.230 nan 0.000 0.451 169 L N 0.351 121.592 121.223 0.029 0.000 3.084 169 L HA 0.378 4.720 4.340 0.004 0.000 0.238 169 L C 1.077 177.964 176.870 0.028 0.000 1.327 169 L CA -0.552 54.312 54.840 0.041 0.000 1.094 169 L CB -0.251 41.848 42.059 0.067 0.000 1.477 169 L HN -0.006 nan 8.230 nan 0.000 0.514 170 G N 0.339 109.152 108.800 0.021 0.000 2.588 170 G HA2 0.358 4.320 3.960 0.004 0.000 0.278 170 G HA3 0.358 4.320 3.960 0.004 0.000 0.278 170 G C -2.468 172.444 174.900 0.020 0.000 1.307 170 G CA -1.138 43.972 45.100 0.017 0.000 1.016 170 G HN 0.085 nan 8.290 nan 0.000 0.503 171 P HA 0.140 nan 4.420 nan 0.000 0.266 171 P C 0.997 178.307 177.300 0.017 0.000 1.186 171 P CA 1.619 64.729 63.100 0.017 0.000 0.767 171 P CB 0.685 32.394 31.700 0.014 0.000 0.820 172 G N 1.192 110.003 108.800 0.018 0.000 2.267 172 G HA2 -0.273 3.689 3.960 0.004 0.000 0.257 172 G HA3 -0.273 3.689 3.960 0.004 0.000 0.257 172 G C 0.501 175.413 174.900 0.019 0.000 0.998 172 G CA 0.460 45.570 45.100 0.017 0.000 0.620 172 G HN 0.859 nan 8.290 nan 0.000 0.529 173 S N -0.481 115.232 115.700 0.023 0.000 2.608 173 S HA 0.675 5.147 4.470 0.004 0.000 0.261 173 S C 0.003 174.623 174.600 0.033 0.000 1.314 173 S CA 0.856 59.072 58.200 0.027 0.000 0.992 173 S CB 1.928 65.148 63.200 0.033 0.000 0.935 173 S HN 0.713 nan 8.310 nan 0.000 0.564 174 T N 0.998 115.573 114.554 0.035 0.000 2.886 174 T HA 0.726 5.078 4.350 0.004 0.000 0.292 174 T C -0.755 173.981 174.700 0.060 0.000 1.012 174 T CA -0.356 61.769 62.100 0.042 0.000 0.982 174 T CB 1.486 70.371 68.868 0.028 0.000 1.018 174 T HN 1.057 nan 8.240 nan 0.000 0.451 175 A N 2.651 125.528 122.820 0.095 0.000 2.331 175 A HA 0.810 5.132 4.320 0.004 0.000 0.320 175 A C -0.608 177.061 177.584 0.142 0.000 1.138 175 A CA -0.588 51.545 52.037 0.159 0.000 0.790 175 A CB 1.035 20.204 19.000 0.282 0.000 1.206 175 A HN 0.658 nan 8.150 nan 0.000 0.470 176 V N 2.547 122.534 119.914 0.121 0.000 2.472 176 V HA 0.430 4.553 4.120 0.004 0.000 0.290 176 V C -0.316 175.897 176.094 0.198 0.000 1.037 176 V CA -0.415 61.950 62.300 0.107 0.000 0.908 176 V CB 1.629 33.470 31.823 0.030 0.000 0.985 176 V HN 0.627 nan 8.190 nan 0.000 0.454 177 V N 6.534 126.567 119.914 0.200 0.000 2.350 177 V HA 0.460 4.583 4.120 0.004 0.000 0.285 177 V C -0.172 176.060 176.094 0.230 0.000 1.014 177 V CA -0.317 62.158 62.300 0.292 0.000 0.831 177 V CB 1.523 33.534 31.823 0.313 0.000 1.000 177 V HN 0.658 nan 8.190 nan 0.000 0.433 178 I N 4.643 125.348 120.570 0.225 0.000 2.312 178 I HA 0.669 4.841 4.170 0.004 0.000 0.290 178 I C 0.789 177.057 176.117 0.251 0.000 1.008 178 I CA -0.241 61.153 61.300 0.156 0.000 1.226 178 I CB 1.277 39.307 38.000 0.051 0.000 1.371 178 I HN 0.821 nan 8.210 nan 0.000 0.468 179 G N 4.455 113.363 108.800 0.180 0.000 2.826 179 G HA2 -0.116 3.846 3.960 0.004 0.000 0.623 179 G HA3 -0.116 3.846 3.960 0.004 0.000 0.623 179 G C -0.524 174.448 174.900 0.119 0.000 1.127 179 G CA -0.993 44.199 45.100 0.152 0.000 1.165 179 G HN 0.440 nan 8.290 nan 0.000 0.504 180 V N 2.797 122.747 119.914 0.060 0.000 2.800 180 V HA 0.481 4.603 4.120 0.004 0.000 0.365 180 V C 1.716 177.807 176.094 -0.004 0.000 1.527 180 V CA 0.874 63.187 62.300 0.022 0.000 1.623 180 V CB -0.368 31.464 31.823 0.016 0.000 1.407 180 V HN 1.032 nan 8.190 nan 0.000 0.527 181 G N 0.790 109.585 108.800 -0.008 0.000 2.783 181 G HA2 0.422 4.384 3.960 0.004 0.000 0.182 181 G HA3 0.422 4.384 3.960 0.004 0.000 0.182 181 G C 1.221 176.148 174.900 0.044 0.000 1.516 181 G CA 0.262 45.361 45.100 -0.003 0.000 1.079 181 G HN 0.437 nan 8.290 nan 0.000 0.573 182 G N -0.524 108.308 108.800 0.053 0.000 2.453 182 G HA2 -0.107 3.856 3.960 0.004 0.000 0.215 182 G HA3 -0.107 3.856 3.960 0.004 0.000 0.215 182 G C 1.766 176.723 174.900 0.094 0.000 1.201 182 G CA 1.107 46.281 45.100 0.124 0.000 0.784 182 G HN 0.283 nan 8.290 nan 0.000 0.545 183 L N 1.417 122.593 121.223 -0.078 0.000 1.988 183 L HA 0.144 4.486 4.340 0.004 0.000 0.207 183 L C 3.204 179.742 176.870 -0.554 0.000 1.071 183 L CA 1.897 56.562 54.840 -0.291 0.000 0.744 183 L CB -1.221 40.652 42.059 -0.309 0.000 0.893 183 L HN 0.265 nan 8.230 nan 0.000 0.433 184 G N -0.447 107.985 108.800 -0.613 0.000 2.649 184 G HA2 -0.407 3.555 3.960 0.004 0.000 0.220 184 G HA3 -0.407 3.555 3.960 0.004 0.000 0.220 184 G C 1.527 176.248 174.900 -0.298 0.000 1.189 184 G CA 1.543 46.295 45.100 -0.580 0.000 0.777 184 G HN 0.671 nan 8.290 nan 0.000 0.602 185 H N 0.222 119.154 119.070 -0.230 0.000 2.521 185 H HA 0.103 4.661 4.556 0.004 0.000 0.286 185 H C 2.223 177.474 175.328 -0.128 0.000 1.034 185 H CA 1.287 57.241 56.048 -0.157 0.000 1.278 185 H CB -0.453 29.214 29.762 -0.159 0.000 1.386 185 H HN 0.274 nan 8.280 nan 0.000 0.567 186 V N 0.982 120.497 119.914 -0.664 0.000 2.649 186 V HA -0.018 4.104 4.120 0.004 0.000 0.248 186 V C 2.989 178.925 176.094 -0.263 0.000 1.054 186 V CA 1.208 63.208 62.300 -0.500 0.000 1.073 186 V CB -0.740 30.847 31.823 -0.394 0.000 0.699 186 V HN 0.605 nan 8.190 nan 0.000 0.463 187 G N 0.470 109.097 108.800 -0.287 0.000 2.433 187 G HA2 -0.215 3.748 3.960 0.004 0.000 0.216 187 G HA3 -0.215 3.748 3.960 0.004 0.000 0.216 187 G C 1.589 176.422 174.900 -0.112 0.000 1.186 187 G CA 1.052 46.034 45.100 -0.197 0.000 0.779 187 G HN 0.433 nan 8.290 nan 0.000 0.543 188 I N 0.624 121.142 120.570 -0.087 0.000 2.113 188 I HA -0.364 3.808 4.170 0.004 0.000 0.242 188 I C 3.111 179.210 176.117 -0.029 0.000 1.057 188 I CA 1.848 63.133 61.300 -0.026 0.000 1.314 188 I CB -0.334 37.664 38.000 -0.003 0.000 1.022 188 I HN 0.293 nan 8.210 nan 0.000 0.408 189 Q N 0.238 120.009 119.800 -0.050 0.000 2.084 189 Q HA -0.201 4.141 4.340 0.004 0.000 0.202 189 Q C 2.355 178.348 176.000 -0.012 0.000 0.978 189 Q CA 1.556 57.343 55.803 -0.026 0.000 0.844 189 Q CB -0.174 28.541 28.738 -0.039 0.000 0.898 189 Q HN 0.547 nan 8.270 nan 0.000 0.426 190 I N 0.633 121.190 120.570 -0.021 0.000 2.127 190 I HA -0.331 3.841 4.170 0.004 0.000 0.241 190 I C 2.172 178.281 176.117 -0.014 0.000 1.075 190 I CA 1.230 62.539 61.300 0.016 0.000 1.334 190 I CB -0.202 37.818 38.000 0.034 0.000 1.040 190 I HN 0.188 nan 8.210 nan 0.000 0.405 191 L N 0.044 121.240 121.223 -0.046 0.000 2.043 191 L HA -0.247 4.095 4.340 0.004 0.000 0.212 191 L C 2.707 179.577 176.870 -0.001 0.000 1.075 191 L CA 1.291 56.111 54.840 -0.034 0.000 0.752 191 L CB -0.609 41.440 42.059 -0.017 0.000 0.891 191 L HN 0.219 nan 8.230 nan 0.000 0.432 192 R N -0.227 120.277 120.500 0.007 0.000 2.115 192 R HA -0.039 4.303 4.340 0.004 0.000 0.230 192 R C 2.259 178.570 176.300 0.019 0.000 1.111 192 R CA 1.284 57.393 56.100 0.016 0.000 0.976 192 R CB -0.756 29.554 30.300 0.017 0.000 0.870 192 R HN 0.379 nan 8.270 nan 0.000 0.445 193 A N 1.033 123.867 122.820 0.024 0.000 1.897 193 A HA -0.081 4.241 4.320 0.004 0.000 0.215 193 A C 2.058 179.663 177.584 0.035 0.000 1.181 193 A CA 1.710 53.769 52.037 0.035 0.000 0.620 193 A CB -0.123 18.910 19.000 0.055 0.000 0.821 193 A HN 0.220 nan 8.150 nan 0.000 0.443 194 V N -2.773 117.155 119.914 0.024 0.000 3.380 194 V HA 0.431 4.553 4.120 0.004 0.000 0.307 194 V C 0.279 176.373 176.094 0.000 0.000 1.434 194 V CA 0.682 62.991 62.300 0.014 0.000 1.075 194 V CB -0.735 31.087 31.823 -0.001 0.000 0.954 194 V HN 0.743 nan 8.190 nan 0.000 0.444 195 S N -0.431 115.273 115.700 0.006 0.000 2.685 195 S HA 0.853 5.325 4.470 0.004 0.000 0.282 195 S C 0.115 174.726 174.600 0.018 0.000 1.159 195 S CA -0.016 58.191 58.200 0.011 0.000 0.833 195 S CB 1.707 64.915 63.200 0.014 0.000 1.151 195 S HN 1.164 nan 8.310 nan 0.000 0.485 196 A N 0.134 122.966 122.820 0.021 0.000 2.500 196 A HA 0.767 5.089 4.320 0.004 0.000 0.267 196 A C 0.882 178.481 177.584 0.026 0.000 1.290 196 A CA 0.038 52.088 52.037 0.022 0.000 0.928 196 A CB -0.941 18.070 19.000 0.019 0.000 1.066 196 A HN 1.464 nan 8.150 nan 0.000 0.516 197 A N 0.438 123.278 122.820 0.033 0.000 2.477 197 A HA 0.426 4.749 4.320 0.004 0.000 0.246 197 A C 0.654 178.263 177.584 0.042 0.000 1.078 197 A CA -0.342 51.721 52.037 0.043 0.000 0.770 197 A CB -0.146 18.891 19.000 0.062 0.000 1.011 197 A HN 0.580 nan 8.150 nan 0.000 0.494 198 R N 2.191 122.715 120.500 0.040 0.000 2.473 198 R HA 0.260 4.602 4.340 0.004 0.000 0.315 198 R C -0.932 175.399 176.300 0.052 0.000 0.972 198 R CA 0.133 56.257 56.100 0.039 0.000 1.047 198 R CB -0.166 30.153 30.300 0.032 0.000 0.932 198 R HN 0.446 nan 8.270 nan 0.000 0.411 199 V N 7.640 127.584 119.914 0.052 0.000 2.383 199 V HA 0.304 4.426 4.120 0.004 0.000 0.275 199 V C 0.279 176.408 176.094 0.058 0.000 1.036 199 V CA -0.496 61.843 62.300 0.065 0.000 0.889 199 V CB 1.313 33.173 31.823 0.062 0.000 0.985 199 V HN 0.663 nan 8.190 nan 0.000 0.459 200 I N 4.468 125.078 120.570 0.067 0.000 2.362 200 I HA 0.685 4.858 4.170 0.004 0.000 0.289 200 I C 0.409 176.567 176.117 0.068 0.000 0.994 200 I CA -0.309 61.025 61.300 0.056 0.000 1.158 200 I CB 1.671 39.696 38.000 0.042 0.000 1.315 200 I HN 0.669 nan 8.210 nan 0.000 0.451 201 A N 6.367 129.222 122.820 0.058 0.000 2.306 201 A HA 0.908 5.230 4.320 0.004 0.000 0.330 201 A C -0.597 177.019 177.584 0.053 0.000 1.146 201 A CA -0.484 51.594 52.037 0.067 0.000 0.827 201 A CB 1.308 20.341 19.000 0.055 0.000 1.178 201 A HN 0.461 nan 8.150 nan 0.000 0.490 202 V N 1.468 121.419 119.914 0.061 0.000 2.925 202 V HA 0.697 4.819 4.120 0.004 0.000 0.311 202 V C -0.946 175.174 176.094 0.044 0.000 1.104 202 V CA -0.567 61.759 62.300 0.042 0.000 0.954 202 V CB 2.123 33.967 31.823 0.035 0.000 1.022 202 V HN 1.034 nan 8.190 nan 0.000 0.427 203 D N 1.261 121.678 120.400 0.028 0.000 2.720 203 D HA 0.292 4.935 4.640 0.004 0.000 0.239 203 D C 0.288 176.597 176.300 0.014 0.000 1.218 203 D CA -0.549 53.466 54.000 0.025 0.000 0.748 203 D CB 2.309 43.123 40.800 0.023 0.000 1.387 203 D HN 0.339 nan 8.370 nan 0.000 0.438 204 L N 0.403 121.634 121.223 0.013 0.000 2.093 204 L HA -0.029 4.314 4.340 0.004 0.000 0.208 204 L C 1.136 178.011 176.870 0.008 0.000 1.085 204 L CA 1.009 55.855 54.840 0.009 0.000 0.755 204 L CB -0.032 42.034 42.059 0.011 0.000 0.904 204 L HN 0.366 nan 8.230 nan 0.000 0.435 205 D N -0.426 119.980 120.400 0.009 0.000 2.232 205 D HA -0.006 4.636 4.640 0.004 0.000 0.242 205 D C 0.110 176.411 176.300 0.001 0.000 1.093 205 D CA -0.283 53.720 54.000 0.006 0.000 0.845 205 D CB 1.583 42.387 40.800 0.007 0.000 1.124 205 D HN -0.027 nan 8.370 nan 0.000 0.467 206 D N 2.707 123.107 120.400 0.001 0.000 2.263 206 D HA -0.160 4.482 4.640 0.004 0.000 0.208 206 D C 1.139 177.436 176.300 -0.005 0.000 0.971 206 D CA 0.894 54.893 54.000 -0.001 0.000 0.867 206 D CB 0.235 41.035 40.800 0.000 0.000 0.929 206 D HN 0.638 nan 8.370 nan 0.000 0.492 207 D N -0.041 120.354 120.400 -0.008 0.000 2.183 207 D HA -0.084 4.558 4.640 0.004 0.000 0.205 207 D C 1.901 178.184 176.300 -0.028 0.000 0.962 207 D CA 0.570 54.561 54.000 -0.015 0.000 0.849 207 D CB 0.305 41.097 40.800 -0.013 0.000 0.978 207 D HN -0.196 nan 8.370 nan 0.000 0.488 208 R N 0.275 120.759 120.500 -0.027 0.000 2.096 208 R HA -0.037 4.305 4.340 0.004 0.000 0.235 208 R C 2.419 178.702 176.300 -0.028 0.000 1.127 208 R CA 0.560 56.638 56.100 -0.037 0.000 0.968 208 R CB -1.056 29.231 30.300 -0.022 0.000 0.861 208 R HN 0.378 nan 8.270 nan 0.000 0.440 209 L N 0.058 121.274 121.223 -0.012 0.000 2.046 209 L HA -0.137 4.205 4.340 0.004 0.000 0.208 209 L C 2.572 179.436 176.870 -0.009 0.000 1.077 209 L CA 1.462 56.300 54.840 -0.004 0.000 0.747 209 L CB -0.710 41.350 42.059 0.002 0.000 0.896 209 L HN 0.143 nan 8.230 nan 0.000 0.432 210 A N 0.151 122.962 122.820 -0.015 0.000 1.877 210 A HA -0.224 4.098 4.320 0.004 0.000 0.216 210 A C 2.218 179.784 177.584 -0.029 0.000 1.186 210 A CA 1.590 53.618 52.037 -0.015 0.000 0.620 210 A CB -0.729 18.264 19.000 -0.012 0.000 0.822 210 A HN 0.314 nan 8.150 nan 0.000 0.443 211 L N 0.102 121.290 121.223 -0.058 0.000 1.997 211 L HA -0.235 4.107 4.340 0.004 0.000 0.216 211 L C 2.678 179.501 176.870 -0.078 0.000 1.074 211 L CA 2.583 57.355 54.840 -0.113 0.000 0.763 211 L CB -1.018 40.936 42.059 -0.175 0.000 0.890 211 L HN 0.402 nan 8.230 nan 0.000 0.434 212 A N -0.326 122.470 122.820 -0.041 0.000 1.869 212 A HA -0.323 3.999 4.320 0.004 0.000 0.218 212 A C 2.378 179.963 177.584 0.002 0.000 1.203 212 A CA 2.533 54.565 52.037 -0.008 0.000 0.638 212 A CB -0.776 18.228 19.000 0.008 0.000 0.831 212 A HN 0.586 nan 8.150 nan 0.000 0.450 213 R N -0.523 119.978 120.500 0.002 0.000 2.096 213 R HA -0.198 4.144 4.340 0.004 0.000 0.240 213 R C 2.170 178.478 176.300 0.013 0.000 1.139 213 R CA 1.782 57.888 56.100 0.010 0.000 0.952 213 R CB -0.527 29.778 30.300 0.008 0.000 0.854 213 R HN 0.734 nan 8.270 nan 0.000 0.436 214 E N 0.298 120.504 120.200 0.009 0.000 2.130 214 E HA -0.171 4.181 4.350 0.004 0.000 0.196 214 E C 1.683 178.307 176.600 0.041 0.000 0.998 214 E CA 1.735 58.151 56.400 0.026 0.000 0.806 214 E CB -0.056 29.663 29.700 0.031 0.000 0.738 214 E HN 0.332 nan 8.360 nan 0.000 0.459 215 V N -3.337 116.596 119.914 0.032 0.000 3.577 215 V HA 0.446 4.569 4.120 0.004 0.000 0.294 215 V C 1.074 177.187 176.094 0.032 0.000 1.317 215 V CA 0.512 62.840 62.300 0.047 0.000 1.169 215 V CB -0.015 31.840 31.823 0.053 0.000 1.011 215 V HN 0.323 nan 8.190 nan 0.000 0.426 216 G N -0.581 108.236 108.800 0.027 0.000 2.336 216 G HA2 0.002 3.964 3.960 0.004 0.000 0.194 216 G HA3 0.002 3.964 3.960 0.004 0.000 0.194 216 G C 0.532 175.447 174.900 0.024 0.000 0.999 216 G CA -0.021 45.093 45.100 0.025 0.000 0.669 216 G HN 1.508 nan 8.290 nan 0.000 0.482 217 A N 0.530 123.364 122.820 0.024 0.000 2.507 217 A HA 0.480 4.803 4.320 0.004 0.000 0.235 217 A C 1.077 178.676 177.584 0.026 0.000 1.070 217 A CA 1.147 53.201 52.037 0.028 0.000 0.768 217 A CB 0.208 19.226 19.000 0.030 0.000 1.011 217 A HN 0.249 nan 8.150 nan 0.000 0.502 218 D N 0.046 120.463 120.400 0.028 0.000 2.327 218 D HA 0.337 4.979 4.640 0.004 0.000 0.205 218 D C 0.480 176.793 176.300 0.022 0.000 0.989 218 D CA 1.520 55.535 54.000 0.024 0.000 0.873 218 D CB 0.420 41.236 40.800 0.026 0.000 0.955 218 D HN 0.718 nan 8.370 nan 0.000 0.515 219 A N 0.166 123.000 122.820 0.025 0.000 2.604 219 A HA 0.676 4.999 4.320 0.004 0.000 0.295 219 A C -1.669 175.930 177.584 0.024 0.000 1.067 219 A CA -0.455 51.594 52.037 0.021 0.000 0.683 219 A CB 1.895 20.907 19.000 0.019 0.000 1.281 219 A HN 0.009 nan 8.150 nan 0.000 0.407 220 A N 0.856 123.688 122.820 0.019 0.000 2.353 220 A HA 0.751 5.073 4.320 0.004 0.000 0.299 220 A C -0.377 177.217 177.584 0.016 0.000 1.089 220 A CA -0.044 52.005 52.037 0.020 0.000 0.736 220 A CB 0.828 19.838 19.000 0.016 0.000 1.195 220 A HN 2.281 nan 8.150 nan 0.000 0.447 221 V N -0.378 119.547 119.914 0.017 0.000 2.914 221 V HA 0.817 4.939 4.120 0.004 0.000 0.314 221 V C -0.297 175.804 176.094 0.010 0.000 1.084 221 V CA -1.255 61.053 62.300 0.012 0.000 0.963 221 V CB 1.631 33.459 31.823 0.010 0.000 1.025 221 V HN 0.832 nan 8.190 nan 0.000 0.432 222 K N 2.155 122.559 120.400 0.006 0.000 2.350 222 K HA 0.376 4.698 4.320 0.004 0.000 0.279 222 K C 0.214 176.816 176.600 0.003 0.000 1.027 222 K CA 0.668 56.958 56.287 0.005 0.000 0.969 222 K CB 0.930 33.431 32.500 0.002 0.000 0.954 222 K HN 0.991 nan 8.250 nan 0.000 0.474 223 S N 2.096 117.797 115.700 0.003 0.000 2.576 223 S HA 0.634 5.106 4.470 0.004 0.000 0.276 223 S C 0.170 174.765 174.600 -0.007 0.000 1.339 223 S CA 0.767 58.966 58.200 -0.002 0.000 1.039 223 S CB 0.043 63.243 63.200 0.000 0.000 0.902 223 S HN 0.912 nan 8.310 nan 0.000 0.516 224 G N 1.983 110.775 108.800 -0.013 0.000 2.240 224 G HA2 0.239 4.201 3.960 0.004 0.000 0.199 224 G HA3 0.239 4.201 3.960 0.004 0.000 0.199 224 G C 0.534 175.423 174.900 -0.018 0.000 1.342 224 G CA 0.066 45.156 45.100 -0.016 0.000 1.145 224 G HN 1.076 nan 8.290 nan 0.000 0.477 225 A N -0.445 122.366 122.820 -0.016 0.000 1.929 225 A HA 0.402 4.724 4.320 0.004 0.000 0.216 225 A C 2.535 180.110 177.584 -0.014 0.000 1.176 225 A CA 2.605 54.632 52.037 -0.016 0.000 0.628 225 A CB -0.847 18.145 19.000 -0.014 0.000 0.816 225 A HN 2.060 nan 8.150 nan 0.000 0.444 226 G N -0.989 107.805 108.800 -0.011 0.000 2.712 226 G HA2 0.221 4.183 3.960 0.004 0.000 0.212 226 G HA3 0.221 4.183 3.960 0.004 0.000 0.212 226 G C 1.511 176.405 174.900 -0.010 0.000 1.142 226 G CA 1.043 46.138 45.100 -0.009 0.000 0.789 226 G HN 0.659 nan 8.290 nan 0.000 0.535 227 A N 1.656 124.470 122.820 -0.011 0.000 1.851 227 A HA 0.150 4.472 4.320 0.004 0.000 0.216 227 A C 2.847 180.423 177.584 -0.013 0.000 1.195 227 A CA 2.421 54.451 52.037 -0.011 0.000 0.622 227 A CB -1.054 17.939 19.000 -0.012 0.000 0.831 227 A HN 0.777 nan 8.150 nan 0.000 0.444 228 A N 0.078 122.887 122.820 -0.019 0.000 1.869 228 A HA -0.286 4.036 4.320 0.004 0.000 0.218 228 A C 1.800 179.374 177.584 -0.017 0.000 1.203 228 A CA 2.190 54.214 52.037 -0.022 0.000 0.638 228 A CB -0.886 18.099 19.000 -0.026 0.000 0.831 228 A HN 0.515 nan 8.150 nan 0.000 0.450 229 D N -0.216 120.175 120.400 -0.015 0.000 2.144 229 D HA -0.044 4.599 4.640 0.004 0.000 0.199 229 D C 2.180 178.475 176.300 -0.009 0.000 0.984 229 D CA 1.512 55.505 54.000 -0.012 0.000 0.834 229 D CB -0.442 40.351 40.800 -0.011 0.000 0.955 229 D HN 0.466 nan 8.370 nan 0.000 0.465 230 A N 0.446 123.262 122.820 -0.007 0.000 1.929 230 A HA -0.076 4.247 4.320 0.004 0.000 0.216 230 A C 2.342 179.924 177.584 -0.002 0.000 1.176 230 A CA 0.644 52.679 52.037 -0.004 0.000 0.628 230 A CB -0.511 18.488 19.000 -0.002 0.000 0.816 230 A HN 0.153 nan 8.150 nan 0.000 0.444 231 I N -0.967 119.601 120.570 -0.005 0.000 2.163 231 I HA -0.218 3.954 4.170 0.004 0.000 0.240 231 I C 2.683 178.797 176.117 -0.005 0.000 1.081 231 I CA 1.205 62.503 61.300 -0.003 0.000 1.353 231 I CB -0.300 37.696 38.000 -0.007 0.000 1.054 231 I HN 0.222 nan 8.210 nan 0.000 0.407 232 R N 0.346 120.840 120.500 -0.010 0.000 2.159 232 R HA -0.195 4.147 4.340 0.004 0.000 0.237 232 R C 2.086 178.382 176.300 -0.006 0.000 1.131 232 R CA 1.088 57.182 56.100 -0.010 0.000 0.982 232 R CB -0.267 30.025 30.300 -0.014 0.000 0.868 232 R HN 0.381 nan 8.270 nan 0.000 0.453 233 E N 0.561 120.758 120.200 -0.004 0.000 2.418 233 E HA -0.110 4.242 4.350 0.004 0.000 0.197 233 E C 1.321 177.921 176.600 0.001 0.000 1.026 233 E CA 0.650 57.049 56.400 -0.002 0.000 0.862 233 E CB 0.268 29.967 29.700 -0.002 0.000 0.799 233 E HN 0.346 nan 8.360 nan 0.000 0.518 234 L N -0.839 120.385 121.223 0.002 0.000 2.537 234 L HA 0.037 4.379 4.340 0.004 0.000 0.224 234 L C 2.427 179.300 176.870 0.005 0.000 1.065 234 L CA 0.936 55.779 54.840 0.005 0.000 0.860 234 L CB 0.181 42.245 42.059 0.007 0.000 1.086 234 L HN 0.028 nan 8.230 nan 0.000 0.482 235 T N -2.804 111.752 114.554 0.002 0.000 3.057 235 T HA 0.375 4.727 4.350 0.004 0.000 0.254 235 T C 1.141 175.841 174.700 0.001 0.000 1.094 235 T CA 0.346 62.448 62.100 0.002 0.000 1.088 235 T CB -0.012 68.856 68.868 -0.002 0.000 0.934 235 T HN 0.376 nan 8.240 nan 0.000 0.497 236 G N 0.310 109.110 108.800 -0.001 0.000 2.877 236 G HA2 0.031 3.994 3.960 0.004 0.000 0.279 236 G HA3 0.031 3.994 3.960 0.004 0.000 0.279 236 G C 0.957 175.854 174.900 -0.005 0.000 1.431 236 G CA -0.443 44.656 45.100 -0.002 0.000 0.883 236 G HN 0.856 nan 8.290 nan 0.000 0.547 237 G N -0.877 107.920 108.800 -0.005 0.000 2.597 237 G HA2 -0.274 3.688 3.960 0.004 0.000 0.222 237 G HA3 -0.274 3.688 3.960 0.004 0.000 0.222 237 G C 1.639 176.532 174.900 -0.011 0.000 1.135 237 G CA 2.166 47.261 45.100 -0.008 0.000 0.759 237 G HN 1.020 nan 8.290 nan 0.000 0.595 238 Q N -0.069 119.726 119.800 -0.008 0.000 2.112 238 Q HA 0.258 4.600 4.340 0.004 0.000 0.206 238 Q C 1.853 177.843 176.000 -0.016 0.000 0.987 238 Q CA 1.288 57.086 55.803 -0.009 0.000 0.858 238 Q CB -0.502 28.234 28.738 -0.003 0.000 0.905 238 Q HN 0.876 nan 8.270 nan 0.000 0.420 239 G N -0.524 108.266 108.800 -0.015 0.000 2.508 239 G HA2 0.021 3.983 3.960 0.004 0.000 0.220 239 G HA3 0.021 3.983 3.960 0.004 0.000 0.220 239 G C -1.006 173.883 174.900 -0.018 0.000 1.287 239 G CA -0.542 44.545 45.100 -0.021 0.000 0.916 239 G HN 0.765 nan 8.290 nan 0.000 0.574 240 A N -1.081 121.722 122.820 -0.029 0.000 2.303 240 A HA 0.769 5.091 4.320 0.004 0.000 0.320 240 A C 1.218 178.780 177.584 -0.036 0.000 1.192 240 A CA 0.979 53.000 52.037 -0.027 0.000 0.821 240 A CB 1.163 20.144 19.000 -0.033 0.000 1.188 240 A HN 1.586 nan 8.150 nan 0.000 0.492 241 T N 1.314 115.858 114.554 -0.017 0.000 2.699 241 T HA 0.069 4.421 4.350 0.004 0.000 0.268 241 T C 0.884 175.559 174.700 -0.041 0.000 1.036 241 T CA 2.101 64.193 62.100 -0.013 0.000 1.147 241 T CB -0.132 68.744 68.868 0.014 0.000 0.862 241 T HN 1.421 nan 8.240 nan 0.000 0.446 242 A N 0.613 123.385 122.820 -0.080 0.000 2.429 242 A HA 0.614 4.936 4.320 0.004 0.000 0.289 242 A C -1.029 176.335 177.584 -0.368 0.000 1.043 242 A CA -0.709 51.177 52.037 -0.251 0.000 0.722 242 A CB 1.578 20.430 19.000 -0.246 0.000 1.243 242 A HN 0.105 nan 8.150 nan 0.000 0.415 243 V N 2.517 122.145 119.914 -0.476 0.000 2.370 243 V HA 0.482 4.604 4.120 0.004 0.000 0.279 243 V C -0.994 174.719 176.094 -0.636 0.000 1.029 243 V CA -0.144 61.920 62.300 -0.393 0.000 0.870 243 V CB 0.561 32.231 31.823 -0.255 0.000 0.984 243 V HN 0.660 nan 8.190 nan 0.000 0.451 244 F N 2.884 122.725 119.950 -0.182 0.000 2.332 244 F HA 0.418 4.946 4.527 0.003 0.000 0.368 244 F C 0.264 175.704 175.800 -0.600 0.000 1.110 244 F CA -0.729 57.025 58.000 -0.409 0.000 1.087 244 F CB 1.167 39.939 39.000 -0.380 0.000 1.235 244 F HN 0.424 nan 8.300 nan 0.000 0.470 245 D N 3.597 123.739 120.400 -0.430 0.000 2.412 245 D HA 0.194 4.836 4.640 0.004 0.000 0.224 245 D C -0.106 175.987 176.300 -0.346 0.000 1.093 245 D CA -0.361 53.461 54.000 -0.296 0.000 0.850 245 D CB 0.363 41.053 40.800 -0.183 0.000 1.046 245 D HN 0.296 nan 8.370 nan 0.000 0.507 246 F N 2.554 122.534 119.950 0.049 0.000 2.692 246 F HA 0.105 4.634 4.527 0.003 0.000 0.303 246 F C 1.669 177.471 175.800 0.003 0.000 1.114 246 F CA -0.192 57.826 58.000 0.030 0.000 1.361 246 F CB 0.382 39.401 39.000 0.031 0.000 1.063 246 F HN 0.264 nan 8.300 nan 0.000 0.550 247 V N -1.012 118.968 119.914 0.111 0.000 2.854 247 V HA 0.321 4.443 4.120 0.004 0.000 0.236 247 V C 1.909 178.058 176.094 0.093 0.000 1.157 247 V CA 0.796 63.148 62.300 0.086 0.000 1.187 247 V CB -0.460 31.388 31.823 0.041 0.000 0.949 247 V HN 0.288 nan 8.190 nan 0.000 0.488 248 G N 1.072 109.881 108.800 0.015 0.000 2.198 248 G HA2 -0.153 3.809 3.960 0.004 0.000 0.260 248 G HA3 -0.153 3.809 3.960 0.004 0.000 0.260 248 G C 0.254 175.146 174.900 -0.013 0.000 1.025 248 G CA 0.499 45.599 45.100 0.001 0.000 0.769 248 G HN 1.036 nan 8.290 nan 0.000 0.507 249 A N -1.177 121.555 122.820 -0.147 0.000 2.287 249 A HA 0.735 5.057 4.320 0.004 0.000 0.273 249 A C 1.326 178.798 177.584 -0.187 0.000 1.091 249 A CA 0.939 52.778 52.037 -0.331 0.000 0.817 249 A CB 0.565 19.224 19.000 -0.568 0.000 1.069 249 A HN 0.488 nan 8.150 nan 0.000 0.492 250 Q N 0.672 120.366 119.800 -0.178 0.000 2.170 250 Q HA -0.152 4.190 4.340 0.004 0.000 0.203 250 Q C 2.196 178.116 176.000 -0.132 0.000 0.976 250 Q CA 2.659 58.368 55.803 -0.155 0.000 0.858 250 Q CB -0.344 28.301 28.738 -0.154 0.000 0.907 250 Q HN 0.966 nan 8.270 nan 0.000 0.433 251 S N -1.476 114.147 115.700 -0.130 0.000 2.383 251 S HA -0.144 4.328 4.470 0.004 0.000 0.227 251 S C 1.989 176.535 174.600 -0.090 0.000 1.026 251 S CA 1.509 59.650 58.200 -0.099 0.000 0.981 251 S CB -0.830 62.318 63.200 -0.086 0.000 0.818 251 S HN 0.592 nan 8.310 nan 0.000 0.472 252 T N 0.694 115.186 114.554 -0.102 0.000 2.812 252 T HA 0.144 4.496 4.350 0.004 0.000 0.264 252 T C 1.891 176.538 174.700 -0.089 0.000 1.042 252 T CA 1.027 63.077 62.100 -0.083 0.000 1.140 252 T CB -0.800 68.023 68.868 -0.075 0.000 0.870 252 T HN 0.420 nan 8.240 nan 0.000 0.445 253 I N 2.013 122.522 120.570 -0.101 0.000 2.226 253 I HA -0.167 4.005 4.170 0.004 0.000 0.245 253 I C 2.433 178.493 176.117 -0.095 0.000 1.100 253 I CA 1.577 62.815 61.300 -0.104 0.000 1.374 253 I CB -0.461 37.475 38.000 -0.107 0.000 1.057 253 I HN 0.170 nan 8.210 nan 0.000 0.413 254 D N 0.596 120.943 120.400 -0.090 0.000 2.104 254 D HA -0.166 4.476 4.640 0.004 0.000 0.194 254 D C 2.188 178.448 176.300 -0.066 0.000 0.994 254 D CA 1.852 55.808 54.000 -0.074 0.000 0.830 254 D CB -0.643 40.117 40.800 -0.068 0.000 0.959 254 D HN 0.281 nan 8.370 nan 0.000 0.452 255 T N 1.165 115.681 114.554 -0.064 0.000 2.597 255 T HA -0.227 4.126 4.350 0.004 0.000 0.267 255 T C 2.040 176.700 174.700 -0.066 0.000 1.053 255 T CA 2.130 64.196 62.100 -0.057 0.000 1.165 255 T CB -0.585 68.253 68.868 -0.050 0.000 0.863 255 T HN 0.253 nan 8.240 nan 0.000 0.427 256 A N 1.578 124.348 122.820 -0.083 0.000 1.884 256 A HA -0.270 4.052 4.320 0.004 0.000 0.219 256 A C 2.307 179.830 177.584 -0.101 0.000 1.197 256 A CA 2.087 54.061 52.037 -0.105 0.000 0.637 256 A CB -0.915 18.002 19.000 -0.138 0.000 0.827 256 A HN 0.621 nan 8.150 nan 0.000 0.450 257 Q N -1.054 118.690 119.800 -0.093 0.000 2.181 257 Q HA -0.262 4.081 4.340 0.004 0.000 0.205 257 Q C 2.078 178.037 176.000 -0.068 0.000 0.980 257 Q CA 1.798 57.552 55.803 -0.082 0.000 0.862 257 Q CB -0.198 28.499 28.738 -0.069 0.000 0.905 257 Q HN 0.814 nan 8.270 nan 0.000 0.429 258 Q N -0.358 119.406 119.800 -0.060 0.000 2.432 258 Q HA -0.048 4.294 4.340 0.004 0.000 0.205 258 Q C 1.763 177.734 176.000 -0.049 0.000 0.945 258 Q CA 0.880 56.654 55.803 -0.049 0.000 0.924 258 Q CB 0.568 29.282 28.738 -0.041 0.000 1.016 258 Q HN 0.356 nan 8.270 nan 0.000 0.503 259 V N -5.147 114.733 119.914 -0.056 0.000 3.604 259 V HA 0.258 4.381 4.120 0.004 0.000 0.277 259 V C 0.733 176.792 176.094 -0.058 0.000 1.399 259 V CA -0.500 61.769 62.300 -0.051 0.000 1.034 259 V CB 0.306 32.102 31.823 -0.045 0.000 0.824 259 V HN 0.018 nan 8.190 nan 0.000 0.439 260 V N 2.336 122.205 119.914 -0.075 0.000 2.843 260 V HA 0.673 4.795 4.120 0.004 0.000 0.305 260 V C 1.020 177.077 176.094 -0.062 0.000 1.065 260 V CA 0.325 62.576 62.300 -0.081 0.000 1.116 260 V CB 0.992 32.749 31.823 -0.111 0.000 0.968 260 V HN 0.775 nan 8.190 nan 0.000 0.487 261 A N 5.677 128.467 122.820 -0.051 0.000 2.351 261 A HA 0.533 4.856 4.320 0.004 0.000 0.257 261 A C 0.069 177.635 177.584 -0.030 0.000 1.087 261 A CA -0.352 51.664 52.037 -0.034 0.000 0.798 261 A CB 0.406 19.394 19.000 -0.020 0.000 1.033 261 A HN 1.049 nan 8.150 nan 0.000 0.488 262 V N 2.227 122.129 119.914 -0.020 0.000 2.720 262 V HA -0.002 4.120 4.120 0.004 0.000 0.307 262 V C 1.118 177.226 176.094 0.024 0.000 1.071 262 V CA 1.682 63.987 62.300 0.008 0.000 1.199 262 V CB 0.120 31.960 31.823 0.028 0.000 0.900 262 V HN 1.141 nan 8.190 nan 0.000 0.494 263 D N 2.215 122.639 120.400 0.040 0.000 2.983 263 D HA -0.145 4.497 4.640 0.004 0.000 0.225 263 D C 0.725 177.035 176.300 0.017 0.000 1.174 263 D CA 1.344 55.363 54.000 0.031 0.000 0.831 263 D CB -0.894 39.925 40.800 0.032 0.000 1.104 263 D HN 0.906 nan 8.370 nan 0.000 0.421 264 G N -1.286 107.517 108.800 0.005 0.000 2.508 264 G HA2 0.464 4.426 3.960 0.004 0.000 0.278 264 G HA3 0.464 4.426 3.960 0.004 0.000 0.278 264 G C -0.544 174.377 174.900 0.036 0.000 1.389 264 G CA -0.069 45.030 45.100 -0.001 0.000 1.050 264 G HN 0.381 nan 8.290 nan 0.000 0.522 265 H N -1.815 117.169 119.070 -0.143 0.000 2.954 265 H HA 0.564 5.122 4.556 0.004 0.000 0.361 265 H C -1.211 173.957 175.328 -0.265 0.000 1.122 265 H CA -0.765 55.175 56.048 -0.181 0.000 1.217 265 H CB 1.371 31.020 29.762 -0.188 0.000 1.776 265 H HN 0.283 nan 8.280 nan 0.000 0.533 266 I N 3.582 123.627 120.570 -0.875 0.000 2.389 266 I HA 0.244 4.416 4.170 0.004 0.000 0.288 266 I C -0.347 175.206 176.117 -0.940 0.000 0.999 266 I CA -0.583 60.262 61.300 -0.758 0.000 1.129 266 I CB 1.815 39.571 38.000 -0.406 0.000 1.288 266 I HN 0.465 nan 8.210 nan 0.000 0.444 267 S N 5.867 121.138 115.700 -0.715 0.000 2.461 267 S HA 0.413 4.885 4.470 0.004 0.000 0.322 267 S C -0.482 173.980 174.600 -0.230 0.000 1.063 267 S CA -0.493 57.510 58.200 -0.328 0.000 1.120 267 S CB 0.669 63.854 63.200 -0.025 0.000 0.968 267 S HN 0.324 nan 8.310 nan 0.000 0.467 268 V N 7.157 126.979 119.914 -0.152 0.000 2.339 268 V HA 0.193 4.316 4.120 0.004 0.000 0.261 268 V C 0.752 176.813 176.094 -0.055 0.000 1.058 268 V CA -0.024 62.208 62.300 -0.114 0.000 0.897 268 V CB 0.915 32.691 31.823 -0.078 0.000 1.052 268 V HN 0.846 nan 8.190 nan 0.000 0.480 269 V N 3.793 123.652 119.914 -0.092 0.000 3.379 269 V HA 0.291 4.413 4.120 0.004 0.000 0.249 269 V C 1.449 177.565 176.094 0.037 0.000 1.184 269 V CA 0.806 63.102 62.300 -0.007 0.000 1.106 269 V CB 0.212 32.005 31.823 -0.050 0.000 0.826 269 V HN 0.789 nan 8.190 nan 0.000 0.465 270 G N 0.440 109.250 108.800 0.017 0.000 2.476 270 G HA2 0.570 4.532 3.960 0.004 0.000 0.269 270 G HA3 0.570 4.532 3.960 0.004 0.000 0.269 270 G C -0.607 174.281 174.900 -0.020 0.000 1.195 270 G CA -0.356 44.761 45.100 0.028 0.000 0.843 270 G HN 0.270 nan 8.290 nan 0.000 0.545 271 I N 1.249 121.754 120.570 -0.108 0.000 2.328 271 I HA 0.223 4.395 4.170 0.004 0.000 0.287 271 I C -0.777 175.228 176.117 -0.186 0.000 1.012 271 I CA -0.605 60.554 61.300 -0.234 0.000 1.195 271 I CB 1.228 38.880 38.000 -0.580 0.000 1.350 271 I HN 0.402 nan 8.210 nan 0.000 0.464 272 H N 4.730 123.767 119.070 -0.055 0.000 2.708 272 H HA 0.485 5.043 4.556 0.004 0.000 0.320 272 H C 0.116 175.517 175.328 0.121 0.000 0.991 272 H CA -0.426 55.669 56.048 0.078 0.000 1.243 272 H CB 1.673 31.464 29.762 0.049 0.000 1.446 272 H HN 0.753 nan 8.280 nan 0.000 0.502 273 A N 2.871 125.882 122.820 0.319 0.000 2.572 273 A HA 0.330 4.652 4.320 0.004 0.000 0.256 273 A C 1.595 179.296 177.584 0.195 0.000 1.041 273 A CA 1.210 53.415 52.037 0.281 0.000 0.790 273 A CB -0.985 18.185 19.000 0.283 0.000 0.947 273 A HN 1.267 nan 8.150 nan 0.000 0.518 274 G N 0.992 109.891 108.800 0.165 0.000 2.176 274 G HA2 0.155 4.118 3.960 0.004 0.000 0.253 274 G HA3 0.155 4.118 3.960 0.004 0.000 0.253 274 G C 0.506 175.496 174.900 0.149 0.000 0.979 274 G CA 0.434 45.629 45.100 0.158 0.000 0.641 274 G HN 2.275 nan 8.290 nan 0.000 0.530 275 A N 1.577 124.459 122.820 0.103 0.000 2.366 275 A HA 0.712 5.034 4.320 0.004 0.000 0.272 275 A C 0.333 177.935 177.584 0.031 0.000 1.135 275 A CA 0.370 52.401 52.037 -0.009 0.000 0.804 275 A CB 0.204 19.207 19.000 0.005 0.000 1.064 275 A HN 1.355 nan 8.150 nan 0.000 0.499 276 H N -0.031 119.041 119.070 0.002 0.000 2.996 276 H HA 0.723 5.281 4.556 0.004 0.000 0.368 276 H C -0.601 174.711 175.328 -0.026 0.000 1.185 276 H CA -0.433 55.610 56.048 -0.009 0.000 1.160 276 H CB 1.372 31.133 29.762 -0.002 0.000 1.820 276 H HN 0.736 nan 8.280 nan 0.000 0.547 277 A N 2.366 125.238 122.820 0.087 0.000 2.401 277 A HA 0.322 4.644 4.320 0.004 0.000 0.259 277 A C -0.148 177.504 177.584 0.113 0.000 1.103 277 A CA -0.676 51.381 52.037 0.033 0.000 0.789 277 A CB 0.133 19.120 19.000 -0.022 0.000 1.035 277 A HN 0.634 nan 8.150 nan 0.000 0.491 278 K N 1.973 122.424 120.400 0.086 0.000 2.266 278 K HA 0.439 4.761 4.320 0.004 0.000 0.274 278 K C -1.192 175.415 176.600 0.012 0.000 1.090 278 K CA -0.195 56.146 56.287 0.091 0.000 0.925 278 K CB 1.435 33.998 32.500 0.105 0.000 1.225 278 K HN 0.361 nan 8.250 nan 0.000 0.458 279 V N 2.677 122.583 119.914 -0.015 0.000 2.311 279 V HA 0.673 4.796 4.120 0.004 0.000 0.275 279 V C 0.359 176.395 176.094 -0.096 0.000 1.022 279 V CA -0.601 61.658 62.300 -0.068 0.000 0.830 279 V CB 1.065 32.842 31.823 -0.076 0.000 1.012 279 V HN 0.923 nan 8.190 nan 0.000 0.452 280 G N 3.193 111.912 108.800 -0.134 0.000 2.579 280 G HA2 0.541 4.503 3.960 0.004 0.000 0.292 280 G HA3 0.541 4.503 3.960 0.004 0.000 0.292 280 G C -1.145 173.640 174.900 -0.191 0.000 1.484 280 G CA -0.819 44.190 45.100 -0.151 0.000 0.813 280 G HN 0.285 nan 8.290 nan 0.000 0.515 281 F N 0.715 120.609 119.950 -0.094 0.000 2.607 281 F HA 0.342 4.871 4.527 0.003 0.000 0.374 281 F C 1.417 177.034 175.800 -0.304 0.000 1.104 281 F CA 1.217 59.054 58.000 -0.271 0.000 1.296 281 F CB 0.078 38.799 39.000 -0.464 0.000 1.085 281 F HN 0.506 nan 8.300 nan 0.000 0.584 282 F N -1.046 119.020 119.950 0.193 0.000 2.571 282 F HA -0.356 4.173 4.527 0.004 0.000 0.515 282 F C 1.097 176.903 175.800 0.010 0.000 0.532 282 F CA 0.818 58.860 58.000 0.070 0.000 1.158 282 F CB -1.753 37.295 39.000 0.080 0.000 1.848 282 F HN 0.463 nan 8.300 nan 0.000 0.266 283 M N -0.502 119.177 119.600 0.131 0.000 2.333 283 M HA 0.467 4.949 4.480 0.004 0.000 0.257 283 M C -0.016 176.280 176.300 -0.008 0.000 1.078 283 M CA 0.576 55.914 55.300 0.063 0.000 1.005 283 M CB 1.440 34.075 32.600 0.059 0.000 1.444 283 M HN 0.210 nan 8.290 nan 0.000 0.496 284 I N -0.076 120.467 120.570 -0.046 0.000 2.771 284 I HA 0.368 4.540 4.170 0.004 0.000 0.291 284 I C -2.658 173.386 176.117 -0.123 0.000 1.527 284 I CA -1.827 59.421 61.300 -0.086 0.000 1.024 284 I CB 2.332 40.271 38.000 -0.102 0.000 1.388 284 I HN -0.171 nan 8.210 nan 0.000 0.447 285 P HA 0.181 nan 4.420 nan 0.000 0.268 285 P C -0.842 176.409 177.300 -0.081 0.000 1.205 285 P CA 0.059 63.053 63.100 -0.176 0.000 0.771 285 P CB 0.120 31.751 31.700 -0.115 0.000 0.858 286 F N 1.243 121.170 119.950 -0.039 0.000 2.642 286 F HA 0.164 4.693 4.527 0.003 0.000 0.371 286 F C 2.041 177.812 175.800 -0.047 0.000 1.120 286 F CA 1.120 59.096 58.000 -0.039 0.000 1.331 286 F CB -1.290 37.724 39.000 0.023 0.000 1.044 286 F HN 0.686 nan 8.300 nan 0.000 0.594 287 G N 1.165 110.054 108.800 0.147 0.000 2.166 287 G HA2 -0.116 3.846 3.960 0.004 0.000 0.260 287 G HA3 -0.116 3.846 3.960 0.004 0.000 0.260 287 G C 0.179 175.095 174.900 0.028 0.000 0.986 287 G CA 0.107 45.246 45.100 0.064 0.000 0.683 287 G HN 1.194 nan 8.290 nan 0.000 0.527 288 A N 0.658 123.480 122.820 0.003 0.000 2.316 288 A HA 0.722 5.045 4.320 0.004 0.000 0.311 288 A C 0.768 178.334 177.584 -0.031 0.000 1.339 288 A CA 0.771 52.794 52.037 -0.022 0.000 0.960 288 A CB 0.273 19.240 19.000 -0.054 0.000 1.152 288 A HN 1.820 nan 8.150 nan 0.000 0.547 289 S N 1.893 117.606 115.700 0.021 0.000 2.584 289 S HA 0.656 5.128 4.470 0.004 0.000 0.273 289 S C -0.176 174.419 174.600 -0.009 0.000 1.311 289 S CA -0.489 57.741 58.200 0.050 0.000 1.034 289 S CB 1.181 64.459 63.200 0.129 0.000 0.939 289 S HN 0.736 nan 8.310 nan 0.000 0.513 290 V N 2.328 122.221 119.914 -0.036 0.000 2.735 290 V HA 0.843 4.966 4.120 0.004 0.000 0.310 290 V C -0.413 175.667 176.094 -0.022 0.000 1.061 290 V CA -0.755 61.474 62.300 -0.117 0.000 0.913 290 V CB 1.584 33.339 31.823 -0.113 0.000 1.005 290 V HN 0.892 nan 8.190 nan 0.000 0.428 291 V N 3.008 122.903 119.914 -0.031 0.000 3.012 291 V HA 0.703 4.825 4.120 0.004 0.000 0.307 291 V C -0.251 175.871 176.094 0.047 0.000 1.166 291 V CA -0.072 62.263 62.300 0.059 0.000 0.974 291 V CB 2.962 34.882 31.823 0.162 0.000 1.040 291 V HN 1.089 nan 8.190 nan 0.000 0.428 292 T N 4.127 118.730 114.554 0.082 0.000 2.832 292 T HA 0.638 4.990 4.350 0.004 0.000 0.313 292 T C -2.333 172.494 174.700 0.212 0.000 1.035 292 T CA -1.426 60.739 62.100 0.108 0.000 0.950 292 T CB 0.965 69.882 68.868 0.081 0.000 0.984 292 T HN 0.608 nan 8.240 nan 0.000 0.486 293 P HA 0.290 nan 4.420 nan 0.000 0.277 293 P C -1.428 176.151 177.300 0.465 0.000 1.240 293 P CA -0.600 62.755 63.100 0.424 0.000 0.798 293 P CB 0.613 32.525 31.700 0.353 0.000 0.979 294 Y N 2.895 123.422 120.300 0.378 0.000 2.350 294 Y HA 0.417 4.969 4.550 0.004 0.000 0.338 294 Y C 0.582 176.553 175.900 0.119 0.000 0.961 294 Y CA -0.493 57.718 58.100 0.184 0.000 1.100 294 Y CB 0.482 39.026 38.460 0.140 0.000 1.179 294 Y HN 0.533 nan 8.280 nan 0.000 0.454 295 W N 3.517 124.462 121.300 -0.591 0.000 1.689 295 W HA -0.174 4.488 4.660 0.003 0.000 0.268 295 W C 0.226 176.456 176.519 -0.482 0.000 1.002 295 W CA 2.234 59.171 57.345 -0.680 0.000 0.969 295 W CB -1.307 27.406 29.460 -1.246 0.000 0.877 295 W HN 1.131 nan 8.180 nan 0.000 0.561 296 G N -1.719 106.899 108.800 -0.302 0.000 2.600 296 G HA2 0.541 4.504 3.960 0.004 0.000 0.293 296 G HA3 0.541 4.504 3.960 0.004 0.000 0.293 296 G C -0.661 174.112 174.900 -0.212 0.000 1.408 296 G CA 0.368 45.276 45.100 -0.321 0.000 0.782 296 G HN 0.896 nan 8.290 nan 0.000 0.482 297 T N -2.193 112.340 114.554 -0.035 0.000 2.936 297 T HA 0.472 4.824 4.350 0.004 0.000 0.282 297 T C 1.316 176.063 174.700 0.079 0.000 1.003 297 T CA -0.383 61.752 62.100 0.057 0.000 1.005 297 T CB 2.091 70.981 68.868 0.038 0.000 1.097 297 T HN 0.504 nan 8.240 nan 0.000 0.532 298 R N 0.492 120.875 120.500 -0.195 0.000 2.082 298 R HA -0.087 4.255 4.340 0.004 0.000 0.234 298 R C 2.934 179.151 176.300 -0.138 0.000 1.136 298 R CA 1.993 57.853 56.100 -0.401 0.000 0.935 298 R CB -0.762 29.241 30.300 -0.495 0.000 0.842 298 R HN 0.881 nan 8.270 nan 0.000 0.430 299 S N 0.582 116.237 115.700 -0.075 0.000 2.419 299 S HA -0.172 4.300 4.470 0.004 0.000 0.233 299 S C 1.759 176.368 174.600 0.016 0.000 1.016 299 S CA 1.301 59.487 58.200 -0.022 0.000 0.974 299 S CB -0.149 63.053 63.200 0.004 0.000 0.786 299 S HN 0.334 nan 8.310 nan 0.000 0.492 300 E N 0.606 120.846 120.200 0.067 0.000 2.077 300 E HA -0.052 4.300 4.350 0.004 0.000 0.193 300 E C 1.972 178.518 176.600 -0.089 0.000 0.989 300 E CA 1.160 57.616 56.400 0.094 0.000 0.800 300 E CB -0.295 29.570 29.700 0.274 0.000 0.746 300 E HN 0.450 nan 8.360 nan 0.000 0.452 301 L N 0.590 121.812 121.223 -0.001 0.000 2.131 301 L HA -0.174 4.168 4.340 0.004 0.000 0.210 301 L C 1.985 178.817 176.870 -0.063 0.000 1.092 301 L CA 1.564 56.398 54.840 -0.010 0.000 0.759 301 L CB -0.144 41.989 42.059 0.125 0.000 0.903 301 L HN 0.191 nan 8.230 nan 0.000 0.435 302 M N -1.507 118.057 119.600 -0.060 0.000 2.156 302 M HA -0.173 4.309 4.480 0.004 0.000 0.264 302 M C 2.071 178.308 176.300 -0.104 0.000 1.067 302 M CA 1.591 56.856 55.300 -0.058 0.000 1.131 302 M CB -0.566 32.011 32.600 -0.038 0.000 1.368 302 M HN 0.224 nan 8.290 nan 0.000 0.416 303 E N 0.329 120.436 120.200 -0.156 0.000 2.118 303 E HA -0.156 4.196 4.350 0.004 0.000 0.195 303 E C 2.094 178.477 176.600 -0.362 0.000 0.992 303 E CA 1.346 57.617 56.400 -0.214 0.000 0.804 303 E CB -0.145 29.462 29.700 -0.154 0.000 0.741 303 E HN 0.288 nan 8.360 nan 0.000 0.458 304 V N 0.732 120.337 119.914 -0.515 0.000 2.261 304 V HA -0.259 3.864 4.120 0.004 0.000 0.246 304 V C 2.360 178.353 176.094 -0.168 0.000 1.047 304 V CA 1.495 63.562 62.300 -0.389 0.000 1.015 304 V CB -0.558 31.075 31.823 -0.317 0.000 0.642 304 V HN 0.142 nan 8.190 nan 0.000 0.446 305 V N 0.501 120.347 119.914 -0.114 0.000 2.324 305 V HA -0.336 3.786 4.120 0.004 0.000 0.250 305 V C 2.739 178.805 176.094 -0.047 0.000 1.060 305 V CA 2.221 64.487 62.300 -0.056 0.000 1.042 305 V CB -1.279 30.526 31.823 -0.030 0.000 0.650 305 V HN 0.584 nan 8.190 nan 0.000 0.450 306 A N -0.498 122.288 122.820 -0.057 0.000 1.940 306 A HA -0.171 4.151 4.320 0.004 0.000 0.219 306 A C 2.224 179.794 177.584 -0.024 0.000 1.176 306 A CA 1.872 53.889 52.037 -0.033 0.000 0.631 306 A CB -0.492 18.492 19.000 -0.027 0.000 0.814 306 A HN 0.518 nan 8.150 nan 0.000 0.446 307 L N -0.945 120.255 121.223 -0.037 0.000 2.017 307 L HA -0.197 4.145 4.340 0.004 0.000 0.208 307 L C 3.157 180.021 176.870 -0.010 0.000 1.073 307 L CA 1.039 55.872 54.840 -0.010 0.000 0.745 307 L CB -0.663 41.395 42.059 -0.002 0.000 0.894 307 L HN 0.456 nan 8.230 nan 0.000 0.432 308 A N 0.262 123.069 122.820 -0.021 0.000 1.859 308 A HA -0.252 4.070 4.320 0.004 0.000 0.217 308 A C 2.344 179.923 177.584 -0.008 0.000 1.198 308 A CA 1.773 53.802 52.037 -0.014 0.000 0.629 308 A CB -0.646 18.343 19.000 -0.018 0.000 0.830 308 A HN 0.318 nan 8.150 nan 0.000 0.446 309 R N -0.707 119.787 120.500 -0.010 0.000 2.200 309 R HA -0.104 4.238 4.340 0.004 0.000 0.234 309 R C 1.890 178.189 176.300 -0.002 0.000 1.127 309 R CA 1.015 57.111 56.100 -0.005 0.000 0.989 309 R CB -0.381 29.916 30.300 -0.005 0.000 0.869 309 R HN 0.519 nan 8.270 nan 0.000 0.459 310 A N -0.162 122.657 122.820 -0.000 0.000 2.278 310 A HA 0.248 4.570 4.320 0.004 0.000 0.212 310 A C 1.376 178.964 177.584 0.005 0.000 1.213 310 A CA 0.600 52.639 52.037 0.004 0.000 0.840 310 A CB 0.040 19.045 19.000 0.008 0.000 0.866 310 A HN 0.409 nan 8.150 nan 0.000 0.489 311 G N -0.259 108.543 108.800 0.003 0.000 2.175 311 G HA2 -0.318 3.645 3.960 0.004 0.000 0.265 311 G HA3 -0.318 3.645 3.960 0.004 0.000 0.265 311 G C 1.008 175.914 174.900 0.010 0.000 0.979 311 G CA 0.604 45.707 45.100 0.005 0.000 0.663 311 G HN 0.442 nan 8.290 nan 0.000 0.533 312 R N -0.665 119.841 120.500 0.011 0.000 2.280 312 R HA 0.210 4.553 4.340 0.004 0.000 0.207 312 R C 0.992 177.301 176.300 0.015 0.000 1.043 312 R CA 0.510 56.620 56.100 0.016 0.000 1.006 312 R CB -0.133 30.180 30.300 0.022 0.000 0.885 312 R HN 0.509 nan 8.270 nan 0.000 0.467 313 L N 1.223 122.451 121.223 0.009 0.000 2.349 313 L HA 0.262 4.604 4.340 0.004 0.000 0.278 313 L C -0.641 176.241 176.870 0.019 0.000 0.996 313 L CA -0.825 54.018 54.840 0.005 0.000 0.825 313 L CB 2.147 44.198 42.059 -0.013 0.000 1.243 313 L HN -0.213 nan 8.230 nan 0.000 0.412 314 D N 3.603 124.033 120.400 0.049 0.000 2.493 314 D HA 0.280 4.922 4.640 0.004 0.000 0.235 314 D C -0.572 175.842 176.300 0.190 0.000 1.117 314 D CA -0.267 53.785 54.000 0.087 0.000 0.930 314 D CB 0.796 41.661 40.800 0.109 0.000 1.010 314 D HN 0.027 nan 8.370 nan 0.000 0.514 315 I N 3.906 124.555 120.570 0.132 0.000 2.352 315 I HA 0.153 4.326 4.170 0.004 0.000 0.290 315 I C 0.685 176.950 176.117 0.247 0.000 1.036 315 I CA -0.743 60.693 61.300 0.226 0.000 1.336 315 I CB 0.555 38.612 38.000 0.095 0.000 1.407 315 I HN 0.432 nan 8.210 nan 0.000 0.497 316 H N 4.178 123.406 119.070 0.263 0.000 2.911 316 H HA 0.283 4.841 4.556 0.004 0.000 0.273 316 H C 0.619 175.948 175.328 0.001 0.000 1.157 316 H CA -0.283 55.782 56.048 0.028 0.000 1.402 316 H CB 0.837 30.505 29.762 -0.157 0.000 1.463 316 H HN 0.782 nan 8.280 nan 0.000 0.475 317 T N 0.699 115.279 114.554 0.043 0.000 2.897 317 T HA 0.344 4.696 4.350 0.004 0.000 0.278 317 T C 0.120 174.807 174.700 -0.022 0.000 0.981 317 T CA -1.085 61.026 62.100 0.019 0.000 0.973 317 T CB 2.619 71.483 68.868 -0.007 0.000 1.092 317 T HN 0.616 nan 8.240 nan 0.000 0.543 318 E N 0.633 120.813 120.200 -0.034 0.000 2.343 318 E HA 0.316 4.668 4.350 0.004 0.000 0.260 318 E C -0.904 175.536 176.600 -0.266 0.000 0.908 318 E CA -0.644 55.672 56.400 -0.141 0.000 0.814 318 E CB 1.176 30.803 29.700 -0.121 0.000 1.302 318 E HN 0.768 nan 8.360 nan 0.000 0.408 319 T N 2.943 117.313 114.554 -0.308 0.000 2.903 319 T HA 0.262 4.614 4.350 0.004 0.000 0.314 319 T C -0.368 173.957 174.700 -0.626 0.000 1.078 319 T CA 0.331 62.259 62.100 -0.286 0.000 1.114 319 T CB 0.214 68.970 68.868 -0.187 0.000 0.987 319 T HN 0.247 nan 8.240 nan 0.000 0.548 320 F N -0.236 119.674 119.950 -0.066 0.000 2.626 320 F HA 0.485 5.015 4.527 0.004 0.000 0.311 320 F C 0.705 176.470 175.800 -0.057 0.000 1.088 320 F CA -1.079 56.880 58.000 -0.068 0.000 0.949 320 F CB 1.791 40.733 39.000 -0.096 0.000 1.322 320 F HN 0.689 nan 8.300 nan 0.000 0.461 321 T N -1.114 113.544 114.554 0.173 0.000 2.912 321 T HA 0.387 4.740 4.350 0.004 0.000 0.280 321 T C 0.927 175.672 174.700 0.074 0.000 0.989 321 T CA -0.735 61.412 62.100 0.079 0.000 0.995 321 T CB 1.131 70.031 68.868 0.054 0.000 1.077 321 T HN 0.690 nan 8.240 nan 0.000 0.531 322 L N -0.032 121.217 121.223 0.042 0.000 2.131 322 L HA -0.078 4.265 4.340 0.004 0.000 0.210 322 L C 1.987 178.877 176.870 0.033 0.000 1.092 322 L CA 1.581 56.441 54.840 0.033 0.000 0.759 322 L CB -0.364 41.713 42.059 0.029 0.000 0.903 322 L HN 0.729 nan 8.230 nan 0.000 0.435 323 D N -0.123 120.300 120.400 0.039 0.000 2.103 323 D HA -0.168 4.474 4.640 0.004 0.000 0.199 323 D C 1.759 178.079 176.300 0.033 0.000 0.978 323 D CA 0.985 55.006 54.000 0.035 0.000 0.829 323 D CB 0.085 40.906 40.800 0.035 0.000 0.981 323 D HN 0.281 nan 8.370 nan 0.000 0.464 324 E N 0.092 120.329 120.200 0.061 0.000 2.533 324 E HA 0.019 4.371 4.350 0.004 0.000 0.201 324 E C 1.773 178.317 176.600 -0.094 0.000 1.097 324 E CA 0.097 56.537 56.400 0.068 0.000 0.887 324 E CB -0.066 29.798 29.700 0.274 0.000 0.855 324 E HN 0.250 nan 8.360 nan 0.000 0.540 325 G N 2.559 111.305 108.800 -0.091 0.000 2.721 325 G HA2 -0.272 3.690 3.960 0.004 0.000 0.218 325 G HA3 -0.272 3.690 3.960 0.004 0.000 0.218 325 G C -0.838 173.960 174.900 -0.171 0.000 1.265 325 G CA 0.706 45.704 45.100 -0.170 0.000 0.796 325 G HN 0.269 nan 8.290 nan 0.000 0.620 326 P HA -0.079 nan 4.420 nan 0.000 0.216 326 P C 2.099 179.383 177.300 -0.027 0.000 1.150 326 P CA 2.169 65.297 63.100 0.047 0.000 0.843 326 P CB -0.215 31.505 31.700 0.034 0.000 0.787 327 A N -0.142 122.623 122.820 -0.091 0.000 1.929 327 A HA -0.026 4.297 4.320 0.004 0.000 0.216 327 A C 2.319 179.759 177.584 -0.240 0.000 1.176 327 A CA 1.746 53.724 52.037 -0.098 0.000 0.628 327 A CB -1.519 17.463 19.000 -0.029 0.000 0.816 327 A HN 0.181 nan 8.150 nan 0.000 0.444 328 A N -1.277 121.201 122.820 -0.570 0.000 1.948 328 A HA -0.164 4.158 4.320 0.004 0.000 0.220 328 A C 2.075 179.276 177.584 -0.638 0.000 1.177 328 A CA 1.643 53.019 52.037 -1.103 0.000 0.636 328 A CB -0.807 17.161 19.000 -1.720 0.000 0.815 328 A HN 0.655 nan 8.150 nan 0.000 0.449 329 Y N -0.813 119.292 120.300 -0.324 0.000 2.184 329 Y HA -0.161 4.391 4.550 0.004 0.000 0.290 329 Y C 3.187 178.980 175.900 -0.179 0.000 1.129 329 Y CA 1.856 59.816 58.100 -0.234 0.000 1.144 329 Y CB -0.218 38.117 38.460 -0.208 0.000 0.995 329 Y HN 0.389 nan 8.280 nan 0.000 0.513 330 R N 0.965 121.469 120.500 0.006 0.000 2.120 330 R HA -0.125 4.217 4.340 0.004 0.000 0.234 330 R C 1.909 178.199 176.300 -0.016 0.000 1.123 330 R CA 1.689 57.782 56.100 -0.012 0.000 0.975 330 R CB -1.101 29.191 30.300 -0.013 0.000 0.866 330 R HN 0.290 nan 8.270 nan 0.000 0.446 331 R N -0.145 120.336 120.500 -0.031 0.000 2.075 331 R HA -0.002 4.340 4.340 0.004 0.000 0.232 331 R C 2.813 179.117 176.300 0.007 0.000 1.126 331 R CA 1.604 57.703 56.100 -0.002 0.000 0.963 331 R CB -1.385 28.927 30.300 0.020 0.000 0.858 331 R HN 0.482 nan 8.270 nan 0.000 0.435 332 L N 1.171 122.382 121.223 -0.020 0.000 1.955 332 L HA -0.142 4.200 4.340 0.004 0.000 0.213 332 L C 2.716 179.590 176.870 0.007 0.000 1.072 332 L CA 2.482 57.322 54.840 0.001 0.000 0.755 332 L CB -1.576 40.469 42.059 -0.024 0.000 0.888 332 L HN 0.178 nan 8.230 nan 0.000 0.432 333 R N -0.939 119.532 120.500 -0.048 0.000 2.134 333 R HA -0.297 4.046 4.340 0.004 0.000 0.248 333 R C 2.412 178.731 176.300 0.032 0.000 1.143 333 R CA 2.311 58.386 56.100 -0.041 0.000 0.957 333 R CB -0.393 29.873 30.300 -0.057 0.000 0.867 333 R HN 0.845 nan 8.270 nan 0.000 0.441 334 E N -1.106 119.109 120.200 0.026 0.000 2.347 334 E HA -0.074 4.278 4.350 0.004 0.000 0.196 334 E C 0.464 177.094 176.600 0.050 0.000 1.008 334 E CA 0.684 57.105 56.400 0.034 0.000 0.852 334 E CB 0.107 29.821 29.700 0.023 0.000 0.783 334 E HN 0.629 nan 8.360 nan 0.000 0.505 335 G N 0.977 109.816 108.800 0.065 0.000 2.171 335 G HA2 -0.279 3.683 3.960 0.004 0.000 0.238 335 G HA3 -0.279 3.683 3.960 0.004 0.000 0.238 335 G C 0.567 175.495 174.900 0.047 0.000 1.039 335 G CA 0.642 45.784 45.100 0.070 0.000 0.759 335 G HN 0.406 nan 8.290 nan 0.000 0.501 336 S N -1.192 114.534 115.700 0.044 0.000 2.578 336 S HA 0.563 5.035 4.470 0.004 0.000 0.231 336 S C 0.592 175.217 174.600 0.041 0.000 0.994 336 S CA -0.247 57.975 58.200 0.037 0.000 0.956 336 S CB 0.286 63.509 63.200 0.037 0.000 0.870 336 S HN 0.532 nan 8.310 nan 0.000 0.494 337 I N 2.143 122.740 120.570 0.044 0.000 2.339 337 I HA 0.413 4.586 4.170 0.004 0.000 0.290 337 I C 0.350 176.471 176.117 0.008 0.000 0.994 337 I CA -0.720 60.607 61.300 0.045 0.000 1.191 337 I CB 1.493 39.539 38.000 0.077 0.000 1.343 337 I HN 0.036 nan 8.210 nan 0.000 0.458 338 R N 5.519 126.012 120.500 -0.011 0.000 2.612 338 R HA 0.456 4.798 4.340 0.004 0.000 0.273 338 R C 0.447 176.678 176.300 -0.115 0.000 1.376 338 R CA 0.573 56.636 56.100 -0.061 0.000 1.171 338 R CB -0.160 30.115 30.300 -0.041 0.000 1.151 338 R HN 1.006 nan 8.270 nan 0.000 0.560 339 G N 1.800 110.490 108.800 -0.183 0.000 2.443 339 G HA2 -0.202 3.760 3.960 0.004 0.000 0.209 339 G HA3 -0.202 3.760 3.960 0.004 0.000 0.209 339 G C -0.841 174.047 174.900 -0.019 0.000 1.176 339 G CA -0.810 44.139 45.100 -0.251 0.000 1.074 339 G HN 0.422 nan 8.290 nan 0.000 0.577 340 R N 0.490 121.030 120.500 0.067 0.000 2.584 340 R HA 0.649 4.991 4.340 0.004 0.000 0.253 340 R C 0.570 176.912 176.300 0.068 0.000 1.251 340 R CA 0.420 56.565 56.100 0.075 0.000 1.129 340 R CB 0.458 30.809 30.300 0.085 0.000 1.239 340 R HN 1.519 nan 8.270 nan 0.000 0.595 341 G N -0.317 108.522 108.800 0.065 0.000 2.732 341 G HA2 0.491 4.454 3.960 0.004 0.000 0.295 341 G HA3 0.491 4.454 3.960 0.004 0.000 0.295 341 G C -1.573 173.380 174.900 0.089 0.000 1.456 341 G CA -0.322 44.857 45.100 0.132 0.000 1.050 341 G HN 0.270 nan 8.290 nan 0.000 0.525 342 V N 2.376 122.383 119.914 0.155 0.000 2.487 342 V HA 0.489 4.611 4.120 0.004 0.000 0.298 342 V C -0.164 176.007 176.094 0.129 0.000 1.028 342 V CA -0.839 61.509 62.300 0.079 0.000 0.860 342 V CB 1.723 33.564 31.823 0.029 0.000 0.991 342 V HN 0.566 nan 8.190 nan 0.000 0.427 343 V N 5.673 125.621 119.914 0.056 0.000 2.394 343 V HA 0.453 4.576 4.120 0.004 0.000 0.282 343 V C -0.137 175.971 176.094 0.024 0.000 1.031 343 V CA -0.364 61.972 62.300 0.061 0.000 0.881 343 V CB 1.990 33.807 31.823 -0.010 0.000 0.982 343 V HN 0.651 nan 8.190 nan 0.000 0.451 344 V N 7.984 127.914 119.914 0.026 0.000 2.398 344 V HA 0.397 4.519 4.120 0.004 0.000 0.286 344 V C -2.046 174.046 176.094 -0.004 0.000 1.026 344 V CA -1.811 60.487 62.300 -0.003 0.000 0.868 344 V CB 1.592 33.406 31.823 -0.015 0.000 0.982 344 V HN 0.723 nan 8.190 nan 0.000 0.443 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 345 P CB 0.000 31.658 31.700 -0.070 0.000 0.726