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 2ppd_1_A DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WAVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.604 177.584 0.033 0.000 1.274 4 A CA 0.000 52.069 52.037 0.053 0.000 0.836 4 A CB 0.000 19.042 19.000 0.070 0.000 0.831 5 T N -0.425 114.139 114.554 0.016 0.000 2.748 5 T HA 0.527 4.879 4.350 0.003 0.000 0.304 5 T C 1.557 176.252 174.700 -0.008 0.000 1.041 5 T CA 0.577 62.679 62.100 0.005 0.000 1.033 5 T CB 0.940 69.808 68.868 -0.000 0.000 0.995 5 T HN 2.107 nan 8.240 nan 0.000 0.536 6 A N 1.560 124.373 122.820 -0.013 0.000 1.883 6 A HA 0.102 4.424 4.320 0.003 0.000 0.217 6 A C 2.722 180.283 177.584 -0.038 0.000 1.186 6 A CA 2.159 54.180 52.037 -0.027 0.000 0.624 6 A CB -1.629 17.358 19.000 -0.021 0.000 0.822 6 A HN 1.335 nan 8.150 nan 0.000 0.444 7 A N -0.504 122.299 122.820 -0.029 0.000 1.933 7 A HA -0.159 4.162 4.320 0.003 0.000 0.218 7 A C 1.919 179.480 177.584 -0.038 0.000 1.175 7 A CA 1.653 53.671 52.037 -0.032 0.000 0.628 7 A CB -0.502 18.484 19.000 -0.023 0.000 0.814 7 A HN 0.660 nan 8.150 nan 0.000 0.444 8 E N -0.367 119.814 120.200 -0.030 0.000 2.072 8 E HA -0.147 4.205 4.350 0.003 0.000 0.191 8 E C 1.851 178.420 176.600 -0.052 0.000 0.985 8 E CA 1.261 57.644 56.400 -0.027 0.000 0.801 8 E CB -0.279 29.417 29.700 -0.007 0.000 0.750 8 E HN 0.712 nan 8.360 nan 0.000 0.452 9 I N 1.137 121.660 120.570 -0.077 0.000 2.179 9 I HA -0.252 3.920 4.170 0.003 0.000 0.242 9 I C 2.525 178.532 176.117 -0.183 0.000 1.088 9 I CA 1.004 62.200 61.300 -0.173 0.000 1.357 9 I CB -0.276 37.596 38.000 -0.212 0.000 1.051 9 I HN 0.065 nan 8.210 nan 0.000 0.409 10 A N 0.618 123.363 122.820 -0.125 0.000 1.972 10 A HA -0.116 4.206 4.320 0.003 0.000 0.219 10 A C 2.431 179.962 177.584 -0.089 0.000 1.169 10 A CA 1.769 53.742 52.037 -0.106 0.000 0.635 10 A CB -0.724 18.232 19.000 -0.074 0.000 0.810 10 A HN 0.440 nan 8.150 nan 0.000 0.446 11 A N -0.713 122.063 122.820 -0.073 0.000 2.167 11 A HA 0.342 4.664 4.320 0.003 0.000 0.214 11 A C 0.970 178.520 177.584 -0.058 0.000 1.151 11 A CA -0.111 51.892 52.037 -0.056 0.000 0.735 11 A CB -0.427 18.549 19.000 -0.040 0.000 0.802 11 A HN 0.448 nan 8.150 nan 0.000 0.467 12 L N 1.546 122.724 121.223 -0.076 0.000 2.485 12 L HA 0.131 4.473 4.340 0.003 0.000 0.275 12 L C -1.959 174.873 176.870 -0.064 0.000 1.207 12 L CA -1.544 53.258 54.840 -0.064 0.000 0.855 12 L CB 0.119 42.128 42.059 -0.084 0.000 1.114 12 L HN 0.137 nan 8.230 nan 0.000 0.485 13 P HA 0.142 nan 4.420 nan 0.000 0.269 13 P C -0.919 176.345 177.300 -0.061 0.000 1.209 13 P CA -0.269 62.802 63.100 -0.048 0.000 0.776 13 P CB 0.605 32.283 31.700 -0.037 0.000 0.876 14 R N 1.385 121.844 120.500 -0.069 0.000 2.393 14 R HA 0.431 4.773 4.340 0.003 0.000 0.310 14 R C -0.106 176.140 176.300 -0.089 0.000 0.968 14 R CA -0.406 55.643 56.100 -0.085 0.000 0.867 14 R CB 1.147 31.395 30.300 -0.087 0.000 1.124 14 R HN 0.446 nan 8.270 nan 0.000 0.450 15 Q N 2.588 122.318 119.800 -0.116 0.000 2.310 15 Q HA 0.324 4.666 4.340 0.003 0.000 0.270 15 Q C -1.079 174.798 176.000 -0.204 0.000 1.025 15 Q CA -0.741 54.983 55.803 -0.131 0.000 0.772 15 Q CB 1.367 30.037 28.738 -0.112 0.000 1.253 15 Q HN 0.395 nan 8.270 nan 0.000 0.450 16 K N 2.241 122.533 120.400 -0.180 0.000 2.234 16 K HA 0.402 4.724 4.320 0.003 0.000 0.282 16 K C -0.910 175.534 176.600 -0.259 0.000 1.039 16 K CA -0.378 55.776 56.287 -0.222 0.000 0.928 16 K CB 1.516 33.934 32.500 -0.136 0.000 1.039 16 K HN 0.331 nan 8.250 nan 0.000 0.470 17 V N 3.140 122.805 119.914 -0.415 0.000 2.555 17 V HA 0.180 4.302 4.120 0.003 0.000 0.302 17 V C -0.273 175.706 176.094 -0.193 0.000 1.038 17 V CA -0.909 61.169 62.300 -0.370 0.000 0.887 17 V CB 1.740 33.165 31.823 -0.663 0.000 0.991 17 V HN 0.723 nan 8.190 nan 0.000 0.434 18 E N 3.867 124.025 120.200 -0.070 0.000 2.227 18 E HA 0.486 4.838 4.350 0.003 0.000 0.282 18 E C -0.925 175.732 176.600 0.094 0.000 1.015 18 E CA -0.424 55.991 56.400 0.025 0.000 0.823 18 E CB 1.640 31.361 29.700 0.035 0.000 1.081 18 E HN 0.463 nan 8.360 nan 0.000 0.396 19 L N 2.825 124.135 121.223 0.146 0.000 2.418 19 L HA 0.359 4.701 4.340 0.003 0.000 0.265 19 L C 0.122 177.109 176.870 0.194 0.000 1.143 19 L CA -0.628 54.335 54.840 0.205 0.000 0.809 19 L CB 0.850 43.027 42.059 0.196 0.000 1.124 19 L HN 0.363 nan 8.230 nan 0.000 0.456 20 V N -2.338 117.719 119.914 0.237 0.000 3.046 20 V HA 0.556 4.678 4.120 0.003 0.000 0.316 20 V C -0.826 175.407 176.094 0.231 0.000 1.104 20 V CA -1.041 61.385 62.300 0.210 0.000 1.006 20 V CB 2.007 33.957 31.823 0.211 0.000 1.058 20 V HN 0.530 nan 8.190 nan 0.000 0.440 21 D N 2.438 122.973 120.400 0.225 0.000 2.302 21 D HA 0.442 5.084 4.640 0.003 0.000 0.248 21 D C -2.582 173.887 176.300 0.282 0.000 1.094 21 D CA -1.333 52.802 54.000 0.226 0.000 0.897 21 D CB 1.228 42.140 40.800 0.187 0.000 1.200 21 D HN 0.494 nan 8.370 nan 0.000 0.429 22 P HA 0.038 nan 4.420 nan 0.000 0.267 22 P C -1.801 175.514 177.300 0.024 0.000 1.200 22 P CA -0.808 62.363 63.100 0.119 0.000 0.772 22 P CB 0.173 31.889 31.700 0.026 0.000 0.855 23 P HA 0.018 nan 4.420 nan 0.000 0.249 23 P C -0.231 176.967 177.300 -0.170 0.000 1.229 23 P CA 0.431 63.377 63.100 -0.256 0.000 0.788 23 P CB 0.098 31.537 31.700 -0.435 0.000 1.072 24 F N 0.019 120.075 119.950 0.177 0.000 2.403 24 F HA 0.265 4.794 4.527 0.003 0.000 0.320 24 F C 1.079 176.955 175.800 0.126 0.000 1.176 24 F CA -0.543 57.540 58.000 0.139 0.000 1.206 24 F CB 0.500 39.571 39.000 0.117 0.000 1.235 24 F HN -0.363 nan 8.300 nan 0.000 0.565 25 V N 0.758 120.835 119.914 0.272 0.000 2.656 25 V HA 0.201 4.323 4.120 0.003 0.000 0.307 25 V C -0.069 176.131 176.094 0.177 0.000 1.051 25 V CA -1.093 61.298 62.300 0.152 0.000 0.893 25 V CB 1.517 33.366 31.823 0.044 0.000 0.999 25 V HN 0.813 nan 8.190 nan 0.000 0.426 26 H N 2.909 122.115 119.070 0.227 0.000 2.913 26 H HA 0.421 4.979 4.556 0.003 0.000 0.365 26 H C 0.240 175.753 175.328 0.307 0.000 1.155 26 H CA 0.047 56.234 56.048 0.232 0.000 1.417 26 H CB 0.892 30.795 29.762 0.234 0.000 1.386 26 H HN 0.796 nan 8.280 nan 0.000 0.614 27 A N 3.513 126.556 122.820 0.371 0.000 2.540 27 A HA 0.164 4.486 4.320 0.003 0.000 0.239 27 A C 0.131 177.948 177.584 0.390 0.000 1.061 27 A CA 0.423 52.610 52.037 0.251 0.000 0.758 27 A CB -0.394 18.701 19.000 0.158 0.000 0.991 27 A HN 1.035 nan 8.150 nan 0.000 0.502 28 H N -0.139 119.008 119.070 0.128 0.000 3.014 28 H HA 0.649 5.207 4.556 0.004 0.000 0.337 28 H C -1.217 174.174 175.328 0.106 0.000 1.320 28 H CA -0.156 55.979 56.048 0.146 0.000 1.128 28 H CB 0.832 30.648 29.762 0.089 0.000 1.862 28 H HN 0.616 nan 8.280 nan 0.000 0.536 29 S N -0.134 115.678 115.700 0.186 0.000 2.509 29 S HA 0.167 4.639 4.470 0.003 0.000 0.297 29 S C 0.819 175.564 174.600 0.240 0.000 1.118 29 S CA -0.459 57.789 58.200 0.080 0.000 1.074 29 S CB 1.715 64.945 63.200 0.049 0.000 1.038 29 S HN 0.679 nan 8.310 nan 0.000 0.498 30 Q N 1.926 121.761 119.800 0.057 0.000 2.046 30 Q HA 0.038 4.380 4.340 0.003 0.000 0.200 30 Q C 0.143 176.248 176.000 0.175 0.000 0.975 30 Q CA 1.040 56.890 55.803 0.078 0.000 0.836 30 Q CB -0.046 28.555 28.738 -0.228 0.000 0.896 30 Q HN 0.576 nan 8.270 nan 0.000 0.428 31 V N 1.724 121.647 119.914 0.015 0.000 2.461 31 V HA 0.263 4.385 4.120 0.003 0.000 0.275 31 V C 0.017 175.989 176.094 -0.202 0.000 1.047 31 V CA -0.646 61.621 62.300 -0.056 0.000 0.955 31 V CB 0.901 32.681 31.823 -0.072 0.000 0.988 31 V HN 0.250 nan 8.190 nan 0.000 0.471 32 A N 4.807 127.357 122.820 -0.450 0.000 2.511 32 A HA 0.236 4.558 4.320 0.003 0.000 0.242 32 A C 0.380 177.796 177.584 -0.280 0.000 1.069 32 A CA -0.107 51.526 52.037 -0.673 0.000 0.763 32 A CB -0.103 18.526 19.000 -0.618 0.000 1.001 32 A HN 0.887 nan 8.150 nan 0.000 0.498 33 E N 1.972 122.047 120.200 -0.209 0.000 2.035 33 E HA 0.487 4.839 4.350 0.003 0.000 0.271 33 E C 0.627 177.177 176.600 -0.082 0.000 0.953 33 E CA 0.327 56.663 56.400 -0.106 0.000 0.777 33 E CB 0.753 30.413 29.700 -0.066 0.000 1.104 33 E HN 1.333 nan 8.360 nan 0.000 0.408 34 G N 2.293 111.051 108.800 -0.071 0.000 2.698 34 G HA2 -0.141 3.821 3.960 0.003 0.000 0.225 34 G HA3 -0.141 3.821 3.960 0.003 0.000 0.225 34 G C 0.278 175.148 174.900 -0.049 0.000 1.345 34 G CA -0.760 44.310 45.100 -0.050 0.000 0.871 34 G HN 0.680 nan 8.290 nan 0.000 0.540 35 G N -0.210 108.573 108.800 -0.029 0.000 2.535 35 G HA2 0.699 4.661 3.960 0.003 0.000 0.282 35 G HA3 0.699 4.661 3.960 0.003 0.000 0.282 35 G C -2.195 172.703 174.900 -0.003 0.000 1.350 35 G CA -0.245 44.845 45.100 -0.016 0.000 1.039 35 G HN 0.721 nan 8.290 nan 0.000 0.509 36 P HA 0.184 nan 4.420 nan 0.000 0.265 36 P C -0.555 176.783 177.300 0.063 0.000 1.187 36 P CA 0.448 63.581 63.100 0.054 0.000 0.766 36 P CB 0.527 32.283 31.700 0.093 0.000 0.820 37 K N 0.706 121.151 120.400 0.076 0.000 2.444 37 K HA 0.557 4.879 4.320 0.003 0.000 0.252 37 K C -1.168 175.480 176.600 0.081 0.000 0.993 37 K CA -1.170 55.145 56.287 0.047 0.000 0.847 37 K CB 1.838 34.345 32.500 0.012 0.000 1.340 37 K HN -0.009 nan 8.250 nan 0.000 0.446 38 V N 2.431 122.349 119.914 0.007 0.000 2.334 38 V HA 0.127 4.249 4.120 0.003 0.000 0.267 38 V C -0.329 175.714 176.094 -0.085 0.000 1.040 38 V CA -0.770 61.516 62.300 -0.022 0.000 0.866 38 V CB 0.981 32.742 31.823 -0.103 0.000 1.019 38 V HN 0.430 nan 8.190 nan 0.000 0.468 39 V N 5.293 125.145 119.914 -0.103 0.000 2.408 39 V HA 0.291 4.413 4.120 0.003 0.000 0.267 39 V C 0.327 176.204 176.094 -0.360 0.000 1.047 39 V CA -0.516 61.640 62.300 -0.239 0.000 0.937 39 V CB 0.902 32.617 31.823 -0.180 0.000 0.999 39 V HN 0.867 nan 8.190 nan 0.000 0.472 40 E N 4.658 124.583 120.200 -0.457 0.000 2.156 40 E HA 0.584 4.936 4.350 0.003 0.000 0.279 40 E C -1.285 174.977 176.600 -0.564 0.000 0.965 40 E CA -0.221 55.966 56.400 -0.355 0.000 0.789 40 E CB 1.464 31.042 29.700 -0.204 0.000 1.098 40 E HN 0.552 nan 8.360 nan 0.000 0.397 41 F N 0.626 120.530 119.950 -0.077 0.000 2.561 41 F HA 0.452 4.980 4.527 0.003 0.000 0.321 41 F C 0.321 176.104 175.800 -0.029 0.000 1.065 41 F CA -0.756 57.205 58.000 -0.065 0.000 0.934 41 F CB 2.315 41.273 39.000 -0.069 0.000 1.215 41 F HN 0.154 nan 8.300 nan 0.000 0.471 42 T N 3.417 118.082 114.554 0.186 0.000 2.848 42 T HA 0.649 5.001 4.350 0.003 0.000 0.285 42 T C -0.623 174.153 174.700 0.127 0.000 0.995 42 T CA -0.661 61.514 62.100 0.124 0.000 0.970 42 T CB 1.217 70.131 68.868 0.076 0.000 0.976 42 T HN 0.399 nan 8.240 nan 0.000 0.441 43 M N 2.736 122.406 119.600 0.116 0.000 2.393 43 M HA 0.504 4.986 4.480 0.003 0.000 0.299 43 M C -1.023 175.352 176.300 0.125 0.000 1.103 43 M CA -1.025 54.351 55.300 0.127 0.000 0.910 43 M CB 2.492 35.178 32.600 0.144 0.000 1.659 43 M HN 0.240 nan 8.290 nan 0.000 0.445 44 V N 3.931 123.909 119.914 0.106 0.000 2.481 44 V HA 0.450 4.572 4.120 0.003 0.000 0.286 44 V C -0.043 176.085 176.094 0.056 0.000 1.042 44 V CA -0.613 61.732 62.300 0.076 0.000 0.928 44 V CB 1.653 33.510 31.823 0.056 0.000 0.986 44 V HN 0.681 nan 8.190 nan 0.000 0.462 45 I N 4.162 124.734 120.570 0.002 0.000 2.395 45 I HA 0.324 4.496 4.170 0.003 0.000 0.289 45 I C 0.295 176.343 176.117 -0.114 0.000 1.023 45 I CA 0.069 61.291 61.300 -0.130 0.000 1.350 45 I CB 0.756 38.580 38.000 -0.294 0.000 1.409 45 I HN 0.639 nan 8.210 nan 0.000 0.507 46 E N 5.886 126.007 120.200 -0.131 0.000 2.176 46 E HA 0.343 4.695 4.350 0.003 0.000 0.267 46 E C -1.135 175.402 176.600 -0.104 0.000 0.893 46 E CA -0.678 55.674 56.400 -0.080 0.000 0.761 46 E CB 1.697 31.377 29.700 -0.034 0.000 1.133 46 E HN 0.495 nan 8.360 nan 0.000 0.409 47 E N 3.625 123.796 120.200 -0.049 0.000 2.146 47 E HA 0.243 4.595 4.350 0.003 0.000 0.282 47 E C -0.630 175.979 176.600 0.016 0.000 0.989 47 E CA -0.386 56.009 56.400 -0.009 0.000 0.799 47 E CB 0.911 30.647 29.700 0.061 0.000 1.088 47 E HN 0.342 nan 8.360 nan 0.000 0.397 48 K N 1.625 122.026 120.400 0.002 0.000 2.568 48 K HA 0.377 4.699 4.320 0.003 0.000 0.273 48 K C -1.072 175.477 176.600 -0.084 0.000 0.951 48 K CA -1.071 55.205 56.287 -0.019 0.000 0.854 48 K CB 1.411 33.895 32.500 -0.028 0.000 1.424 48 K HN 0.066 nan 8.250 nan 0.000 0.427 49 K N 2.511 122.820 120.400 -0.151 0.000 2.379 49 K HA 0.264 4.586 4.320 0.003 0.000 0.284 49 K C 0.033 176.525 176.600 -0.181 0.000 1.044 49 K CA -0.267 55.859 56.287 -0.269 0.000 0.974 49 K CB 0.259 32.578 32.500 -0.301 0.000 0.962 49 K HN 0.582 nan 8.250 nan 0.000 0.474 50 I N -0.770 119.677 120.570 -0.205 0.000 2.740 50 I HA 0.466 4.638 4.170 0.003 0.000 0.303 50 I C -0.588 175.399 176.117 -0.216 0.000 1.044 50 I CA -1.300 59.895 61.300 -0.174 0.000 1.064 50 I CB 1.869 39.780 38.000 -0.149 0.000 1.249 50 I HN 0.066 nan 8.210 nan 0.000 0.433 51 V N 5.229 125.039 119.914 -0.172 0.000 2.427 51 V HA 0.309 4.431 4.120 0.003 0.000 0.286 51 V C 0.840 176.816 176.094 -0.196 0.000 1.034 51 V CA -0.326 61.865 62.300 -0.181 0.000 0.893 51 V CB 1.426 33.178 31.823 -0.118 0.000 0.982 51 V HN 0.844 nan 8.190 nan 0.000 0.452 52 I N 0.125 120.532 120.570 -0.271 0.000 4.154 52 I HA 0.469 4.641 4.170 0.003 0.000 0.334 52 I C 0.107 176.133 176.117 -0.153 0.000 1.371 52 I CA -0.122 61.017 61.300 -0.268 0.000 1.110 52 I CB 0.700 38.385 38.000 -0.524 0.000 1.085 52 I HN 0.660 nan 8.210 nan 0.000 0.398 53 D N -0.199 120.129 120.400 -0.119 0.000 2.664 53 D HA 0.119 4.761 4.640 0.003 0.000 0.292 53 D C 0.041 176.327 176.300 -0.023 0.000 1.214 53 D CA -0.206 53.779 54.000 -0.025 0.000 0.932 53 D CB 0.411 41.251 40.800 0.067 0.000 1.420 53 D HN 0.026 nan 8.370 nan 0.000 0.471 54 D N -0.973 119.428 120.400 0.001 0.000 2.363 54 D HA 0.084 4.726 4.640 0.003 0.000 0.226 54 D C 1.050 177.356 176.300 0.010 0.000 1.020 54 D CA 0.571 54.572 54.000 0.002 0.000 0.892 54 D CB -0.304 40.500 40.800 0.006 0.000 0.900 54 D HN 0.432 nan 8.370 nan 0.000 0.531 55 A N -0.312 122.523 122.820 0.025 0.000 2.423 55 A HA 0.606 4.928 4.320 0.003 0.000 0.246 55 A C 1.724 179.324 177.584 0.027 0.000 1.278 55 A CA 0.125 52.187 52.037 0.042 0.000 0.903 55 A CB -0.510 18.546 19.000 0.093 0.000 0.997 55 A HN 0.475 nan 8.150 nan 0.000 0.510 56 G N -0.340 108.454 108.800 -0.010 0.000 2.160 56 G HA2 -0.239 3.723 3.960 0.003 0.000 0.251 56 G HA3 -0.239 3.723 3.960 0.003 0.000 0.251 56 G C 0.310 175.176 174.900 -0.058 0.000 1.008 56 G CA 0.438 45.518 45.100 -0.033 0.000 0.724 56 G HN 0.600 nan 8.290 nan 0.000 0.514 57 T N 1.238 115.738 114.554 -0.091 0.000 2.853 57 T HA 0.410 4.762 4.350 0.003 0.000 0.298 57 T C 0.436 174.983 174.700 -0.255 0.000 0.978 57 T CA 0.461 62.452 62.100 -0.181 0.000 1.152 57 T CB 1.091 69.732 68.868 -0.379 0.000 0.914 57 T HN 0.480 nan 8.240 nan 0.000 0.539 58 E N 1.579 121.655 120.200 -0.206 0.000 2.202 58 E HA 0.624 4.976 4.350 0.003 0.000 0.272 58 E C -0.910 175.535 176.600 -0.257 0.000 0.951 58 E CA -0.912 55.353 56.400 -0.225 0.000 0.813 58 E CB 1.901 31.509 29.700 -0.152 0.000 1.151 58 E HN 0.246 nan 8.360 nan 0.000 0.398 59 V N 2.011 121.730 119.914 -0.326 0.000 2.789 59 V HA 0.124 4.246 4.120 0.003 0.000 0.311 59 V C -0.569 175.387 176.094 -0.229 0.000 1.073 59 V CA -0.871 61.258 62.300 -0.285 0.000 0.921 59 V CB 1.893 33.366 31.823 -0.583 0.000 1.009 59 V HN 0.700 nan 8.190 nan 0.000 0.426 60 H N 3.456 122.492 119.070 -0.057 0.000 3.109 60 H HA 0.413 4.971 4.556 0.003 0.000 0.266 60 H C 0.461 175.739 175.328 -0.082 0.000 1.334 60 H CA 0.203 56.230 56.048 -0.035 0.000 1.456 60 H CB 0.926 30.707 29.762 0.032 0.000 1.587 60 H HN 0.800 nan 8.280 nan 0.000 0.500 61 A N 4.205 127.001 122.820 -0.040 0.000 2.351 61 A HA 0.401 4.723 4.320 0.003 0.000 0.257 61 A C 0.420 177.962 177.584 -0.071 0.000 1.087 61 A CA -0.358 51.656 52.037 -0.039 0.000 0.798 61 A CB 0.463 19.444 19.000 -0.031 0.000 1.033 61 A HN 0.712 nan 8.150 nan 0.000 0.488 62 M N 2.041 121.567 119.600 -0.124 0.000 2.043 62 M HA 0.487 4.969 4.480 0.003 0.000 0.322 62 M C -0.284 175.854 176.300 -0.271 0.000 0.962 62 M CA 0.013 55.177 55.300 -0.226 0.000 0.927 62 M CB 1.697 34.144 32.600 -0.255 0.000 1.466 62 M HN 0.735 nan 8.290 nan 0.000 0.412 63 A N 3.377 126.041 122.820 -0.260 0.000 2.311 63 A HA 0.764 5.086 4.320 0.003 0.000 0.306 63 A C -1.011 176.478 177.584 -0.158 0.000 1.189 63 A CA -0.539 51.406 52.037 -0.153 0.000 0.791 63 A CB 0.515 19.490 19.000 -0.042 0.000 1.172 63 A HN 0.677 nan 8.150 nan 0.000 0.481 64 F N 2.359 122.308 119.950 -0.002 0.000 2.541 64 F HA 0.157 4.686 4.527 0.003 0.000 0.378 64 F C 1.429 177.261 175.800 0.052 0.000 1.068 64 F CA 1.218 59.238 58.000 0.033 0.000 1.199 64 F CB 0.226 39.312 39.000 0.142 0.000 1.091 64 F HN 0.836 nan 8.300 nan 0.000 0.555 65 N N 2.024 120.853 118.700 0.215 0.000 2.828 65 N HA -0.218 4.524 4.740 0.003 0.000 0.248 65 N C 0.959 176.534 175.510 0.108 0.000 1.044 65 N CA 1.416 54.558 53.050 0.153 0.000 0.851 65 N CB -1.123 37.470 38.487 0.177 0.000 1.136 65 N HN 1.116 nan 8.380 nan 0.000 0.572 66 G N -2.494 106.351 108.800 0.075 0.000 2.159 66 G HA2 -0.271 3.691 3.960 0.003 0.000 0.256 66 G HA3 -0.271 3.691 3.960 0.003 0.000 0.256 66 G C 0.093 175.025 174.900 0.054 0.000 0.977 66 G CA 1.329 46.455 45.100 0.044 0.000 0.652 66 G HN 1.374 nan 8.290 nan 0.000 0.531 67 T N -2.635 111.971 114.554 0.087 0.000 2.907 67 T HA 0.728 5.080 4.350 0.003 0.000 0.292 67 T C -0.656 174.097 174.700 0.089 0.000 1.043 67 T CA -0.513 61.638 62.100 0.085 0.000 1.003 67 T CB 3.010 71.941 68.868 0.105 0.000 1.084 67 T HN 0.861 nan 8.240 nan 0.000 0.483 68 V N 3.900 123.853 119.914 0.065 0.000 2.376 68 V HA 0.479 4.601 4.120 0.003 0.000 0.287 68 V C -2.107 173.989 176.094 0.003 0.000 1.015 68 V CA -1.816 60.515 62.300 0.052 0.000 0.834 68 V CB 1.286 33.163 31.823 0.089 0.000 1.001 68 V HN 0.841 nan 8.190 nan 0.000 0.428 69 P HA 0.250 nan 4.420 nan 0.000 0.277 69 P C 0.367 177.744 177.300 0.129 0.000 1.271 69 P CA -0.007 63.103 63.100 0.017 0.000 0.795 69 P CB 1.003 32.681 31.700 -0.037 0.000 1.101 70 G N 0.474 109.390 108.800 0.192 0.000 2.636 70 G HA2 0.298 4.260 3.960 0.003 0.000 0.246 70 G HA3 0.298 4.260 3.960 0.003 0.000 0.246 70 G C -2.282 172.801 174.900 0.305 0.000 1.216 70 G CA -0.930 44.354 45.100 0.307 0.000 0.854 70 G HN 0.418 nan 8.290 nan 0.000 0.572 71 P HA 0.112 nan 4.420 nan 0.000 0.272 71 P C -0.359 177.043 177.300 0.170 0.000 1.230 71 P CA -0.586 62.665 63.100 0.251 0.000 0.788 71 P CB 1.094 32.914 31.700 0.200 0.000 0.949 72 L N 2.738 124.001 121.223 0.066 0.000 2.361 72 L HA 0.224 4.566 4.340 0.003 0.000 0.278 72 L C 0.288 177.133 176.870 -0.043 0.000 1.113 72 L CA 0.353 55.099 54.840 -0.156 0.000 0.849 72 L CB -0.321 41.568 42.059 -0.284 0.000 1.155 72 L HN 0.297 nan 8.230 nan 0.000 0.452 73 M N 5.092 124.610 119.600 -0.137 0.000 2.238 73 M HA 0.436 4.918 4.480 0.003 0.000 0.350 73 M C -0.969 175.304 176.300 -0.046 0.000 1.138 73 M CA -0.617 54.508 55.300 -0.291 0.000 1.040 73 M CB 1.671 33.736 32.600 -0.893 0.000 1.639 73 M HN 0.258 nan 8.290 nan 0.000 0.451 74 V N 4.695 124.789 119.914 0.300 0.000 2.409 74 V HA 0.666 4.788 4.120 0.003 0.000 0.291 74 V C -0.222 175.994 176.094 0.204 0.000 1.020 74 V CA -0.692 61.637 62.300 0.048 0.000 0.848 74 V CB 1.567 33.141 31.823 -0.415 0.000 0.990 74 V HN 0.752 nan 8.190 nan 0.000 0.430 75 V N 1.948 121.882 119.914 0.032 0.000 3.156 75 V HA 0.742 4.864 4.120 0.003 0.000 0.311 75 V C -0.915 175.083 176.094 -0.159 0.000 1.208 75 V CA -0.889 61.430 62.300 0.032 0.000 1.063 75 V CB 2.238 34.086 31.823 0.042 0.000 1.098 75 V HN 0.812 nan 8.190 nan 0.000 0.452 76 H N -0.300 118.799 119.070 0.048 0.000 2.616 76 H HA 0.558 5.116 4.556 0.003 0.000 0.353 76 H C -0.164 175.168 175.328 0.008 0.000 1.170 76 H CA -0.283 55.789 56.048 0.040 0.000 1.212 76 H CB 1.281 31.064 29.762 0.035 0.000 1.653 76 H HN 0.902 nan 8.280 nan 0.000 0.537 77 Q N 1.277 121.164 119.800 0.144 0.000 2.283 77 Q HA -0.101 4.241 4.340 0.003 0.000 0.301 77 Q C -0.328 175.681 176.000 0.014 0.000 1.063 77 Q CA 0.575 56.418 55.803 0.066 0.000 0.952 77 Q CB 0.165 28.956 28.738 0.088 0.000 1.166 77 Q HN 0.731 nan 8.270 nan 0.000 0.381 78 D N 1.530 121.885 120.400 -0.075 0.000 2.946 78 D HA -0.178 4.464 4.640 0.003 0.000 0.202 78 D C -0.774 175.404 176.300 -0.202 0.000 1.068 78 D CA 1.166 55.070 54.000 -0.159 0.000 1.011 78 D CB -0.599 40.153 40.800 -0.080 0.000 1.105 78 D HN 0.616 nan 8.370 nan 0.000 0.425 79 D N -0.590 119.734 120.400 -0.126 0.000 2.363 79 D HA 0.172 4.814 4.640 0.003 0.000 0.240 79 D C 0.470 176.569 176.300 -0.335 0.000 1.236 79 D CA 0.378 54.321 54.000 -0.095 0.000 0.927 79 D CB 0.224 41.018 40.800 -0.010 0.000 1.150 79 D HN 0.068 nan 8.370 nan 0.000 0.458 80 Y N -0.058 120.139 120.300 -0.172 0.000 2.360 80 Y HA 0.390 4.942 4.550 0.003 0.000 0.337 80 Y C 0.277 175.960 175.900 -0.362 0.000 1.039 80 Y CA -0.796 57.132 58.100 -0.287 0.000 1.109 80 Y CB 1.157 39.495 38.460 -0.202 0.000 1.201 80 Y HN 0.115 nan 8.280 nan 0.000 0.458 81 L N 3.485 124.376 121.223 -0.552 0.000 2.272 81 L HA 0.453 4.795 4.340 0.003 0.000 0.289 81 L C -0.559 176.088 176.870 -0.371 0.000 1.032 81 L CA -0.383 54.153 54.840 -0.507 0.000 0.810 81 L CB 0.906 42.425 42.059 -0.901 0.000 1.205 81 L HN 0.736 nan 8.230 nan 0.000 0.422 82 E N 5.224 125.350 120.200 -0.124 0.000 2.149 82 E HA 0.296 4.648 4.350 0.003 0.000 0.255 82 E C -1.615 175.007 176.600 0.037 0.000 0.888 82 E CA -0.793 55.574 56.400 -0.055 0.000 0.742 82 E CB 1.432 31.095 29.700 -0.062 0.000 1.164 82 E HN 0.499 nan 8.360 nan 0.000 0.422 83 L N 4.253 125.522 121.223 0.077 0.000 2.272 83 L HA 0.439 4.781 4.340 0.003 0.000 0.289 83 L C -0.724 176.215 176.870 0.115 0.000 1.032 83 L CA -0.032 54.894 54.840 0.144 0.000 0.810 83 L CB 1.733 43.918 42.059 0.210 0.000 1.205 83 L HN 0.385 nan 8.230 nan 0.000 0.422 84 T N 6.573 121.187 114.554 0.100 0.000 2.728 84 T HA 0.433 4.785 4.350 0.003 0.000 0.296 84 T C -0.523 174.236 174.700 0.099 0.000 0.940 84 T CA -0.012 62.138 62.100 0.083 0.000 1.013 84 T CB 0.355 69.259 68.868 0.059 0.000 0.912 84 T HN 0.456 nan 8.240 nan 0.000 0.484 85 L N 5.789 127.075 121.223 0.105 0.000 2.313 85 L HA 0.665 5.007 4.340 0.003 0.000 0.283 85 L C -1.054 175.878 176.870 0.105 0.000 1.013 85 L CA -0.490 54.423 54.840 0.121 0.000 0.816 85 L CB 0.827 42.975 42.059 0.148 0.000 1.236 85 L HN 0.591 nan 8.230 nan 0.000 0.419 86 I N 4.548 125.177 120.570 0.098 0.000 2.433 86 I HA 0.399 4.571 4.170 0.003 0.000 0.292 86 I C -0.592 175.568 176.117 0.072 0.000 1.001 86 I CA -0.573 60.773 61.300 0.077 0.000 1.119 86 I CB 1.812 39.850 38.000 0.064 0.000 1.289 86 I HN 0.541 nan 8.210 nan 0.000 0.438 87 N N 7.928 126.673 118.700 0.075 0.000 2.626 87 N HA 0.432 5.174 4.740 0.003 0.000 0.242 87 N C -2.769 172.783 175.510 0.070 0.000 1.005 87 N CA -2.150 50.951 53.050 0.085 0.000 0.905 87 N CB 1.315 39.880 38.487 0.129 0.000 1.128 87 N HN 0.122 nan 8.380 nan 0.000 0.512 88 P HA 0.035 nan 4.420 nan 0.000 0.268 88 P C 0.510 177.839 177.300 0.048 0.000 1.208 88 P CA 0.080 63.207 63.100 0.046 0.000 0.777 88 P CB 0.540 32.262 31.700 0.037 0.000 0.875 89 E N 0.112 120.336 120.200 0.040 0.000 2.409 89 E HA -0.161 4.191 4.350 0.003 0.000 0.198 89 E C 0.894 177.516 176.600 0.037 0.000 1.024 89 E CA 1.368 57.789 56.400 0.036 0.000 0.861 89 E CB -0.869 28.849 29.700 0.029 0.000 0.788 89 E HN 0.468 nan 8.360 nan 0.000 0.521 90 T N -1.660 112.917 114.554 0.038 0.000 3.055 90 T HA -0.015 4.337 4.350 0.003 0.000 0.265 90 T C 0.796 175.526 174.700 0.050 0.000 1.111 90 T CA -0.032 62.091 62.100 0.039 0.000 1.118 90 T CB -0.232 68.657 68.868 0.035 0.000 0.909 90 T HN -0.036 nan 8.240 nan 0.000 0.501 91 N N 2.162 120.898 118.700 0.061 0.000 2.467 91 N HA 0.230 4.972 4.740 0.003 0.000 0.262 91 N C 1.495 177.048 175.510 0.071 0.000 1.234 91 N CA 0.552 53.653 53.050 0.086 0.000 0.952 91 N CB 1.455 40.021 38.487 0.132 0.000 1.158 91 N HN 0.488 nan 8.380 nan 0.000 0.463 92 T N -2.307 112.291 114.554 0.075 0.000 3.023 92 T HA 0.281 4.633 4.350 0.003 0.000 0.249 92 T C 0.811 175.512 174.700 0.001 0.000 1.050 92 T CA 0.253 62.378 62.100 0.041 0.000 1.088 92 T CB 0.068 68.966 68.868 0.049 0.000 0.946 92 T HN 0.218 nan 8.240 nan 0.000 0.480 93 L N 1.833 123.030 121.223 -0.044 0.000 2.330 93 L HA 0.550 4.892 4.340 0.003 0.000 0.271 93 L C 0.277 176.915 176.870 -0.387 0.000 1.013 93 L CA -1.343 53.367 54.840 -0.216 0.000 0.816 93 L CB 1.931 43.809 42.059 -0.302 0.000 1.287 93 L HN 0.188 nan 8.230 nan 0.000 0.435 94 M N 2.723 122.151 119.600 -0.286 0.000 2.245 94 M HA 0.191 4.673 4.480 0.003 0.000 0.344 94 M C -0.975 175.077 176.300 -0.412 0.000 1.170 94 M CA 0.583 55.749 55.300 -0.224 0.000 1.135 94 M CB 0.068 32.614 32.600 -0.090 0.000 1.574 94 M HN 0.516 nan 8.290 nan 0.000 0.452 95 H N 3.228 122.307 119.070 0.015 0.000 2.894 95 H HA 0.608 5.166 4.556 0.003 0.000 0.368 95 H C -0.794 174.561 175.328 0.044 0.000 1.181 95 H CA -0.667 55.383 56.048 0.004 0.000 1.146 95 H CB 1.845 31.574 29.762 -0.054 0.000 1.839 95 H HN 0.787 nan 8.280 nan 0.000 0.557 96 N N 0.533 119.357 118.700 0.207 0.000 3.344 96 N HA 0.368 5.110 4.740 0.003 0.000 0.296 96 N C -1.468 174.171 175.510 0.215 0.000 1.571 96 N CA -0.716 52.437 53.050 0.172 0.000 0.844 96 N CB 1.880 40.436 38.487 0.114 0.000 1.718 96 N HN 0.618 nan 8.380 nan 0.000 0.589 97 I N -0.496 120.144 120.570 0.116 0.000 2.607 97 I HA 0.339 4.511 4.170 0.003 0.000 0.290 97 I C -1.782 174.245 176.117 -0.150 0.000 1.129 97 I CA -0.507 60.781 61.300 -0.021 0.000 1.042 97 I CB 1.813 39.684 38.000 -0.215 0.000 1.242 97 I HN 0.554 nan 8.210 nan 0.000 0.421 98 D N 7.394 127.620 120.400 -0.290 0.000 2.381 98 D HA 0.312 4.954 4.640 0.003 0.000 0.235 98 D C -1.454 174.620 176.300 -0.375 0.000 1.068 98 D CA -0.063 53.762 54.000 -0.291 0.000 0.832 98 D CB 0.857 41.412 40.800 -0.409 0.000 1.101 98 D HN 0.229 nan 8.370 nan 0.000 0.515 99 F N 3.021 122.832 119.950 -0.231 0.000 2.371 99 F HA 0.237 4.766 4.527 0.003 0.000 0.363 99 F C 1.904 177.608 175.800 -0.161 0.000 1.122 99 F CA -0.530 57.316 58.000 -0.256 0.000 1.129 99 F CB 1.070 39.718 39.000 -0.587 0.000 1.173 99 F HN 0.505 nan 8.300 nan 0.000 0.489 100 H N 2.014 121.096 119.070 0.021 0.000 2.518 100 H HA -0.115 4.443 4.556 0.003 0.000 0.289 100 H C 1.919 177.187 175.328 -0.100 0.000 1.051 100 H CA 0.575 56.660 56.048 0.061 0.000 1.280 100 H CB 0.455 30.363 29.762 0.244 0.000 1.380 100 H HN 0.760 nan 8.280 nan 0.000 0.566 101 A N 1.048 123.691 122.820 -0.294 0.000 2.119 101 A HA 0.232 4.554 4.320 0.003 0.000 0.217 101 A C 1.416 178.634 177.584 -0.611 0.000 1.153 101 A CA 0.601 52.029 52.037 -1.015 0.000 0.692 101 A CB -0.033 18.477 19.000 -0.818 0.000 0.799 101 A HN 0.318 nan 8.150 nan 0.000 0.458 102 A N -0.908 121.517 122.820 -0.659 0.000 2.269 102 A HA 0.622 4.944 4.320 0.003 0.000 0.319 102 A C -0.068 177.336 177.584 -0.299 0.000 1.110 102 A CA -0.198 51.406 52.037 -0.722 0.000 0.847 102 A CB 0.505 18.712 19.000 -1.320 0.000 1.161 102 A HN 0.143 nan 8.150 nan 0.000 0.497 103 T N 0.652 115.104 114.554 -0.170 0.000 2.791 103 T HA 0.678 5.030 4.350 0.003 0.000 0.288 103 T C 0.029 174.700 174.700 -0.049 0.000 0.999 103 T CA 0.535 62.587 62.100 -0.079 0.000 0.952 103 T CB 0.882 69.728 68.868 -0.036 0.000 0.938 103 T HN 2.144 nan 8.240 nan 0.000 0.444 104 G N 1.877 110.653 108.800 -0.040 0.000 2.484 104 G HA2 0.435 4.397 3.960 0.003 0.000 0.685 104 G HA3 0.435 4.397 3.960 0.003 0.000 0.685 104 G C 0.110 175.002 174.900 -0.013 0.000 1.294 104 G CA -0.290 44.801 45.100 -0.015 0.000 0.879 104 G HN 1.716 nan 8.290 nan 0.000 0.646 105 A N -0.213 122.609 122.820 0.003 0.000 2.640 105 A HA 0.101 4.423 4.320 0.003 0.000 0.300 105 A C 1.438 179.027 177.584 0.009 0.000 1.499 105 A CA 1.590 53.634 52.037 0.012 0.000 0.759 105 A CB -1.897 17.115 19.000 0.021 0.000 1.048 105 A HN 2.556 nan 8.150 nan 0.000 0.450 106 L N -3.614 117.612 121.223 0.005 0.000 3.678 106 L HA -0.268 4.074 4.340 0.003 0.000 0.425 106 L C 1.614 178.481 176.870 -0.005 0.000 1.240 106 L CA 0.824 55.669 54.840 0.009 0.000 0.876 106 L CB -1.999 40.076 42.059 0.027 0.000 1.766 106 L HN 2.371 nan 8.230 nan 0.000 0.917 107 G N -1.695 107.087 108.800 -0.030 0.000 2.168 107 G HA2 0.014 3.976 3.960 0.003 0.000 0.263 107 G HA3 0.014 3.976 3.960 0.003 0.000 0.263 107 G C 1.139 176.012 174.900 -0.045 0.000 0.977 107 G CA 0.731 45.793 45.100 -0.062 0.000 0.659 107 G HN 1.846 nan 8.290 nan 0.000 0.533 108 G N -1.890 106.906 108.800 -0.006 0.000 2.253 108 G HA2 0.131 4.093 3.960 0.003 0.000 0.209 108 G HA3 0.131 4.093 3.960 0.003 0.000 0.209 108 G C 1.935 176.865 174.900 0.050 0.000 0.997 108 G CA 1.049 46.179 45.100 0.049 0.000 0.640 108 G HN 1.816 nan 8.290 nan 0.000 0.496 109 G N 0.899 109.712 108.800 0.023 0.000 2.442 109 G HA2 0.188 4.150 3.960 0.003 0.000 0.219 109 G HA3 0.188 4.150 3.960 0.003 0.000 0.219 109 G C 1.723 176.651 174.900 0.047 0.000 1.141 109 G CA 1.853 46.973 45.100 0.034 0.000 0.763 109 G HN 1.488 nan 8.290 nan 0.000 0.554 110 G N 0.139 108.963 108.800 0.040 0.000 2.534 110 G HA2 0.084 4.046 3.960 0.003 0.000 0.217 110 G HA3 0.084 4.046 3.960 0.003 0.000 0.217 110 G C 1.466 176.391 174.900 0.042 0.000 1.128 110 G CA 0.273 45.397 45.100 0.039 0.000 0.784 110 G HN 0.447 nan 8.290 nan 0.000 0.542 111 L N 0.585 121.838 121.223 0.050 0.000 2.693 111 L HA 0.197 4.539 4.340 0.003 0.000 0.235 111 L C 1.757 178.666 176.870 0.065 0.000 1.127 111 L CA 0.841 55.714 54.840 0.054 0.000 0.914 111 L CB 0.553 42.647 42.059 0.058 0.000 1.193 111 L HN 0.242 nan 8.230 nan 0.000 0.502 112 T N -4.972 109.625 114.554 0.072 0.000 3.231 112 T HA 0.204 4.556 4.350 0.003 0.000 0.292 112 T C 0.335 175.087 174.700 0.086 0.000 1.001 112 T CA -0.420 61.732 62.100 0.087 0.000 0.920 112 T CB -0.052 68.880 68.868 0.108 0.000 1.140 112 T HN 0.071 nan 8.240 nan 0.000 0.525 113 E N 2.702 122.944 120.200 0.069 0.000 2.159 113 E HA 0.304 4.656 4.350 0.003 0.000 0.272 113 E C -0.029 176.606 176.600 0.058 0.000 1.138 113 E CA -0.185 56.252 56.400 0.062 0.000 0.915 113 E CB 0.225 29.952 29.700 0.045 0.000 1.028 113 E HN 0.705 nan 8.360 nan 0.000 0.423 114 I N 0.636 121.248 120.570 0.071 0.000 2.389 114 I HA 0.379 4.551 4.170 0.003 0.000 0.288 114 I C -0.314 175.835 176.117 0.053 0.000 0.999 114 I CA -1.031 60.309 61.300 0.067 0.000 1.129 114 I CB 1.362 39.413 38.000 0.085 0.000 1.288 114 I HN 0.154 nan 8.210 nan 0.000 0.444 115 N N 6.079 124.800 118.700 0.035 0.000 2.424 115 N HA 0.347 5.089 4.740 0.003 0.000 0.257 115 N C -2.596 172.937 175.510 0.039 0.000 1.250 115 N CA -1.112 51.950 53.050 0.020 0.000 0.946 115 N CB 0.263 38.757 38.487 0.011 0.000 1.175 115 N HN 0.452 nan 8.380 nan 0.000 0.477 116 P HA 0.036 nan 4.420 nan 0.000 0.264 116 P C 0.545 177.869 177.300 0.040 0.000 1.193 116 P CA 0.882 64.012 63.100 0.049 0.000 0.763 116 P CB 0.428 32.153 31.700 0.041 0.000 0.810 117 G N 1.352 110.178 108.800 0.043 0.000 2.157 117 G HA2 -0.210 3.752 3.960 0.003 0.000 0.248 117 G HA3 -0.210 3.752 3.960 0.003 0.000 0.248 117 G C -0.064 174.858 174.900 0.037 0.000 0.979 117 G CA -0.262 44.860 45.100 0.036 0.000 0.650 117 G HN 0.548 nan 8.290 nan 0.000 0.529 118 E N -0.136 120.090 120.200 0.044 0.000 2.263 118 E HA 0.643 4.995 4.350 0.003 0.000 0.264 118 E C 0.100 176.732 176.600 0.054 0.000 0.923 118 E CA -0.802 55.625 56.400 0.045 0.000 0.802 118 E CB 1.554 31.280 29.700 0.043 0.000 1.228 118 E HN 0.484 nan 8.360 nan 0.000 0.417 119 K N -0.398 120.033 120.400 0.051 0.000 2.409 119 K HA 0.737 5.059 4.320 0.003 0.000 0.252 119 K C -0.928 175.708 176.600 0.059 0.000 1.036 119 K CA -0.728 55.594 56.287 0.059 0.000 0.871 119 K CB 2.377 34.909 32.500 0.052 0.000 1.374 119 K HN 0.396 nan 8.250 nan 0.000 0.459 120 T N 0.085 114.679 114.554 0.067 0.000 2.853 120 T HA 0.548 4.900 4.350 0.003 0.000 0.311 120 T C -1.771 172.971 174.700 0.071 0.000 1.307 120 T CA -0.830 61.310 62.100 0.067 0.000 1.019 120 T CB 1.005 69.918 68.868 0.076 0.000 1.264 120 T HN 0.574 nan 8.240 nan 0.000 0.497 121 I N 3.440 124.048 120.570 0.064 0.000 2.478 121 I HA 0.519 4.691 4.170 0.003 0.000 0.287 121 I C -1.229 174.931 176.117 0.072 0.000 1.042 121 I CA -0.946 60.392 61.300 0.063 0.000 1.067 121 I CB 1.914 39.937 38.000 0.038 0.000 1.233 121 I HN 0.409 nan 8.210 nan 0.000 0.431 122 L N 7.210 128.492 121.223 0.098 0.000 2.329 122 L HA 0.612 4.954 4.340 0.003 0.000 0.279 122 L C -0.554 176.374 176.870 0.097 0.000 1.014 122 L CA -0.176 54.736 54.840 0.119 0.000 0.814 122 L CB 1.538 43.710 42.059 0.188 0.000 1.257 122 L HN 0.599 nan 8.230 nan 0.000 0.424 123 R N 4.528 125.082 120.500 0.091 0.000 2.599 123 R HA 0.675 5.017 4.340 0.003 0.000 0.295 123 R C -1.786 174.605 176.300 0.151 0.000 0.963 123 R CA -0.569 55.562 56.100 0.052 0.000 0.883 123 R CB 1.277 31.588 30.300 0.018 0.000 1.171 123 R HN 0.667 nan 8.270 nan 0.000 0.450 124 F N 0.574 120.498 119.950 -0.043 0.000 2.599 124 F HA 0.502 5.031 4.527 0.003 0.000 0.311 124 F C -1.226 174.518 175.800 -0.094 0.000 1.076 124 F CA -1.249 56.716 58.000 -0.058 0.000 0.937 124 F CB 1.325 40.227 39.000 -0.162 0.000 1.282 124 F HN 0.285 nan 8.300 nan 0.000 0.460 125 K N 2.189 122.569 120.400 -0.033 0.000 2.258 125 K HA 0.657 4.979 4.320 0.003 0.000 0.284 125 K C -0.409 176.068 176.600 -0.206 0.000 1.051 125 K CA -0.496 55.525 56.287 -0.443 0.000 0.923 125 K CB 1.157 33.382 32.500 -0.458 0.000 1.046 125 K HN 0.925 nan 8.250 nan 0.000 0.474 126 A N 3.989 126.606 122.820 -0.338 0.000 3.004 126 A HA 0.077 4.399 4.320 0.003 0.000 0.286 126 A C 1.027 178.544 177.584 -0.112 0.000 1.632 126 A CA -0.363 51.582 52.037 -0.153 0.000 1.339 126 A CB -0.591 18.287 19.000 -0.204 0.000 1.136 126 A HN 0.924 nan 8.150 nan 0.000 0.577 127 T N -1.298 113.210 114.554 -0.076 0.000 3.055 127 T HA 0.095 4.447 4.350 0.003 0.000 0.265 127 T C 0.640 175.347 174.700 0.012 0.000 1.111 127 T CA 0.884 62.956 62.100 -0.048 0.000 1.118 127 T CB -0.150 68.697 68.868 -0.036 0.000 0.909 127 T HN 0.507 nan 8.240 nan 0.000 0.501 128 K N 2.264 122.688 120.400 0.040 0.000 2.397 128 K HA 0.457 4.779 4.320 0.003 0.000 0.253 128 K C -3.118 173.640 176.600 0.262 0.000 0.932 128 K CA -2.501 53.875 56.287 0.149 0.000 0.795 128 K CB 2.358 34.980 32.500 0.204 0.000 1.159 128 K HN 0.026 nan 8.250 nan 0.000 0.424 129 P HA 0.279 nan 4.420 nan 0.000 0.281 129 P C -0.315 177.043 177.300 0.097 0.000 1.252 129 P CA 0.003 63.268 63.100 0.274 0.000 0.778 129 P CB 1.455 33.328 31.700 0.288 0.000 0.895 130 G N 1.301 110.062 108.800 -0.065 0.000 2.341 130 G HA2 0.351 4.313 3.960 0.003 0.000 0.293 130 G HA3 0.351 4.313 3.960 0.003 0.000 0.293 130 G C -1.159 173.381 174.900 -0.600 0.000 1.298 130 G CA -0.401 44.070 45.100 -1.049 0.000 0.868 130 G HN 0.483 nan 8.290 nan 0.000 0.540 131 V N -1.987 117.458 119.914 -0.782 0.000 2.481 131 V HA 0.922 5.044 4.120 0.003 0.000 0.286 131 V C -0.600 175.252 176.094 -0.404 0.000 1.042 131 V CA -0.884 61.227 62.300 -0.316 0.000 0.928 131 V CB 0.838 32.539 31.823 -0.203 0.000 0.986 131 V HN 0.735 nan 8.190 nan 0.000 0.462 132 F N 1.634 121.546 119.950 -0.064 0.000 2.591 132 F HA 0.620 5.149 4.527 0.003 0.000 0.309 132 F C 0.077 175.861 175.800 -0.026 0.000 1.098 132 F CA -1.045 56.961 58.000 0.010 0.000 0.937 132 F CB 2.245 41.293 39.000 0.080 0.000 1.250 132 F HN 0.426 nan 8.300 nan 0.000 0.447 133 V N 2.809 122.782 119.914 0.099 0.000 2.843 133 V HA 0.047 4.169 4.120 0.003 0.000 0.305 133 V C -0.661 175.306 176.094 -0.213 0.000 1.065 133 V CA -0.015 62.185 62.300 -0.167 0.000 1.116 133 V CB 0.450 32.088 31.823 -0.308 0.000 0.968 133 V HN 0.639 nan 8.190 nan 0.000 0.487 134 Y N 2.851 122.983 120.300 -0.280 0.000 2.536 134 Y HA 0.880 5.432 4.550 0.003 0.000 0.347 134 Y C -0.528 175.196 175.900 -0.292 0.000 1.000 134 Y CA -1.437 56.381 58.100 -0.470 0.000 1.051 134 Y CB 1.531 39.517 38.460 -0.790 0.000 1.259 134 Y HN 0.857 nan 8.280 nan 0.000 0.468 135 H N -0.215 118.822 119.070 -0.054 0.000 3.037 135 H HA 0.473 5.031 4.556 0.003 0.000 0.336 135 H C -1.523 173.947 175.328 0.237 0.000 1.323 135 H CA -1.522 54.600 56.048 0.124 0.000 1.159 135 H CB 0.676 30.447 29.762 0.014 0.000 1.882 135 H HN 1.140 nan 8.280 nan 0.000 0.535 136 C N 1.874 121.466 119.300 0.486 0.000 2.652 136 C HA 0.771 5.233 4.460 0.003 0.000 0.412 136 C C 0.745 175.936 174.990 0.335 0.000 1.294 136 C CA 0.676 59.895 59.018 0.335 0.000 2.127 136 C CB -0.964 26.886 27.740 0.183 0.000 2.691 136 C HN 1.019 nan 8.230 nan 0.000 0.615 137 A N 6.419 129.374 122.820 0.225 0.000 3.422 137 A HA 0.486 4.808 4.320 0.003 0.000 0.271 137 A C -2.881 174.793 177.584 0.149 0.000 1.104 137 A CA -0.634 51.537 52.037 0.223 0.000 0.899 137 A CB 0.255 19.389 19.000 0.223 0.000 1.309 137 A HN 0.743 nan 8.150 nan 0.000 0.580 138 P HA 0.382 nan 4.420 nan 0.000 0.282 138 P C -2.794 174.564 177.300 0.097 0.000 1.274 138 P CA -1.296 61.863 63.100 0.098 0.000 0.770 138 P CB 0.252 32.000 31.700 0.080 0.000 0.867 139 P HA 0.020 nan 4.420 nan 0.000 0.262 139 P C 1.193 178.527 177.300 0.057 0.000 1.182 139 P CA 1.394 64.533 63.100 0.064 0.000 0.761 139 P CB -0.018 31.709 31.700 0.044 0.000 0.795 140 G N 2.590 111.428 108.800 0.063 0.000 2.199 140 G HA2 -0.304 3.658 3.960 0.003 0.000 0.254 140 G HA3 -0.304 3.658 3.960 0.003 0.000 0.254 140 G C 0.434 175.390 174.900 0.093 0.000 0.982 140 G CA 0.329 45.461 45.100 0.053 0.000 0.632 140 G HN 0.528 nan 8.290 nan 0.000 0.529 141 M N 0.368 120.057 119.600 0.148 0.000 3.340 141 M HA 0.261 4.743 4.480 0.003 0.000 0.471 141 M C 1.653 178.123 176.300 0.284 0.000 1.550 141 M CA -0.171 55.294 55.300 0.276 0.000 0.754 141 M CB 1.206 34.013 32.600 0.345 0.000 1.485 141 M HN 0.016 nan 8.290 nan 0.000 0.530 142 V N 1.717 121.746 119.914 0.193 0.000 2.233 142 V HA -0.178 3.944 4.120 0.003 0.000 0.247 142 V C -0.483 175.700 176.094 0.148 0.000 1.050 142 V CA 2.175 64.577 62.300 0.170 0.000 1.010 142 V CB -1.657 30.254 31.823 0.146 0.000 0.637 142 V HN 0.342 nan 8.190 nan 0.000 0.444 143 P HA -0.201 nan 4.420 nan 0.000 0.217 143 P C 1.452 178.829 177.300 0.128 0.000 1.150 143 P CA 1.756 64.896 63.100 0.066 0.000 0.832 143 P CB -0.199 31.513 31.700 0.019 0.000 0.787 144 W N 1.625 122.927 121.300 0.002 0.000 2.363 144 W HA -0.042 4.620 4.660 0.004 0.000 0.296 144 W C 2.439 178.996 176.519 0.065 0.000 1.212 144 W CA 2.153 59.504 57.345 0.009 0.000 1.260 144 W CB -1.103 28.402 29.460 0.075 0.000 1.131 144 W HN -0.050 nan 8.180 nan 0.000 0.530 145 A N -0.373 122.474 122.820 0.046 0.000 1.902 145 A HA -0.151 4.171 4.320 0.003 0.000 0.217 145 A C 2.070 179.597 177.584 -0.095 0.000 1.181 145 A CA 2.341 54.307 52.037 -0.118 0.000 0.623 145 A CB -1.131 17.898 19.000 0.048 0.000 0.818 145 A HN 0.142 nan 8.150 nan 0.000 0.443 146 V N 0.271 120.173 119.914 -0.020 0.000 2.307 146 V HA -0.199 3.923 4.120 0.003 0.000 0.245 146 V C 2.582 178.636 176.094 -0.065 0.000 1.045 146 V CA 1.939 64.215 62.300 -0.040 0.000 1.024 146 V CB -0.723 31.035 31.823 -0.107 0.000 0.651 146 V HN 0.609 nan 8.190 nan 0.000 0.449 147 V N -2.555 117.339 119.914 -0.034 0.000 3.510 147 V HA 0.044 4.166 4.120 0.003 0.000 0.270 147 V C 1.721 177.849 176.094 0.057 0.000 1.201 147 V CA 1.500 63.812 62.300 0.019 0.000 1.166 147 V CB -0.315 31.612 31.823 0.174 0.000 0.825 147 V HN 0.431 nan 8.190 nan 0.000 0.484 148 S N 0.864 116.532 115.700 -0.054 0.000 2.631 148 S HA 0.448 4.920 4.470 0.003 0.000 0.217 148 S C 1.584 176.223 174.600 0.066 0.000 0.958 148 S CA 0.745 58.934 58.200 -0.018 0.000 0.920 148 S CB 0.208 63.197 63.200 -0.352 0.000 0.776 148 S HN 1.336 nan 8.310 nan 0.000 0.517 149 G N 1.383 110.177 108.800 -0.010 0.000 2.163 149 G HA2 -0.234 3.728 3.960 0.003 0.000 0.213 149 G HA3 -0.234 3.728 3.960 0.003 0.000 0.213 149 G C 0.164 175.047 174.900 -0.028 0.000 0.991 149 G CA -0.052 45.036 45.100 -0.021 0.000 0.653 149 G HN 0.470 nan 8.290 nan 0.000 0.518 150 M N 1.758 121.326 119.600 -0.054 0.000 3.561 150 M HA 0.442 4.924 4.480 0.003 0.000 0.230 150 M C 0.216 176.662 176.300 0.243 0.000 1.387 150 M CA 0.042 55.304 55.300 -0.064 0.000 1.570 150 M CB -0.596 31.843 32.600 -0.268 0.000 1.057 150 M HN 0.562 nan 8.290 nan 0.000 0.607 151 N N 0.072 118.917 118.700 0.241 0.000 2.710 151 N HA 0.879 5.621 4.740 0.003 0.000 0.257 151 N C -0.815 174.572 175.510 -0.205 0.000 1.327 151 N CA -0.872 52.224 53.050 0.076 0.000 0.861 151 N CB 1.406 39.888 38.487 -0.008 0.000 1.532 151 N HN 0.197 nan 8.380 nan 0.000 0.499 152 G N -0.795 107.509 108.800 -0.827 0.000 2.677 152 G HA2 0.885 4.847 3.960 0.003 0.000 0.283 152 G HA3 0.885 4.847 3.960 0.003 0.000 0.283 152 G C -1.784 172.543 174.900 -0.955 0.000 1.221 152 G CA -0.285 44.269 45.100 -0.911 0.000 0.851 152 G HN 1.084 nan 8.290 nan 0.000 0.504 153 A N -0.996 121.345 122.820 -0.798 0.000 2.609 153 A HA 0.815 5.137 4.320 0.003 0.000 0.291 153 A C -1.060 176.478 177.584 -0.078 0.000 1.096 153 A CA -0.137 51.670 52.037 -0.384 0.000 0.684 153 A CB 1.228 19.976 19.000 -0.420 0.000 1.282 153 A HN 1.933 nan 8.150 nan 0.000 0.412 154 I N -1.657 118.962 120.570 0.080 0.000 3.002 154 I HA 0.864 5.036 4.170 0.003 0.000 0.310 154 I C -0.685 175.458 176.117 0.043 0.000 1.087 154 I CA -1.135 60.204 61.300 0.065 0.000 1.017 154 I CB 2.207 40.312 38.000 0.176 0.000 1.226 154 I HN 0.791 nan 8.210 nan 0.000 0.443 155 M N 4.808 124.404 119.600 -0.006 0.000 2.253 155 M HA 0.564 5.046 4.480 0.003 0.000 0.314 155 M C -1.865 174.472 176.300 0.062 0.000 1.019 155 M CA -0.700 54.619 55.300 0.032 0.000 0.932 155 M CB 1.835 34.410 32.600 -0.042 0.000 1.606 155 M HN 0.543 nan 8.290 nan 0.000 0.430 156 V N 6.801 126.817 119.914 0.170 0.000 2.277 156 V HA 0.334 4.456 4.120 0.003 0.000 0.269 156 V C -0.071 176.146 176.094 0.204 0.000 1.036 156 V CA -0.583 61.800 62.300 0.139 0.000 0.821 156 V CB 0.730 32.665 31.823 0.186 0.000 1.052 156 V HN 0.830 nan 8.190 nan 0.000 0.462 157 L N 7.074 128.305 121.223 0.013 0.000 2.397 157 L HA 0.339 4.681 4.340 0.003 0.000 0.271 157 L C -2.031 174.904 176.870 0.108 0.000 1.148 157 L CA -1.565 53.274 54.840 -0.003 0.000 0.825 157 L CB 1.045 42.970 42.059 -0.225 0.000 1.117 157 L HN 0.362 nan 8.230 nan 0.000 0.456 158 P HA 0.048 nan 4.420 nan 0.000 0.267 158 P C 0.068 177.483 177.300 0.191 0.000 1.200 158 P CA -0.086 63.090 63.100 0.125 0.000 0.772 158 P CB 0.468 32.207 31.700 0.066 0.000 0.855 159 R N 1.658 122.250 120.500 0.153 0.000 2.127 159 R HA -0.137 4.205 4.340 0.003 0.000 0.238 159 R C 0.877 177.203 176.300 0.043 0.000 1.134 159 R CA 1.201 57.357 56.100 0.093 0.000 0.975 159 R CB -0.181 30.137 30.300 0.029 0.000 0.865 159 R HN 0.535 nan 8.270 nan 0.000 0.447 160 E N 0.184 120.432 120.200 0.080 0.000 2.403 160 E HA 0.148 4.500 4.350 0.003 0.000 0.188 160 E C 0.751 177.397 176.600 0.077 0.000 1.056 160 E CA 0.291 56.750 56.400 0.099 0.000 0.892 160 E CB 0.300 30.099 29.700 0.166 0.000 1.049 160 E HN 0.431 nan 8.360 nan 0.000 0.465 161 G N 0.783 109.598 108.800 0.025 0.000 2.741 161 G HA2 -0.278 3.684 3.960 0.003 0.000 0.222 161 G HA3 -0.278 3.684 3.960 0.003 0.000 0.222 161 G C -0.305 174.449 174.900 -0.243 0.000 1.364 161 G CA -0.511 44.523 45.100 -0.111 0.000 0.866 161 G HN 0.183 nan 8.290 nan 0.000 0.555 162 L N 0.377 121.371 121.223 -0.381 0.000 2.418 162 L HA 0.664 5.006 4.340 0.003 0.000 0.265 162 L C 0.621 177.182 176.870 -0.515 0.000 1.143 162 L CA -0.474 54.100 54.840 -0.443 0.000 0.809 162 L CB 1.071 42.857 42.059 -0.455 0.000 1.124 162 L HN 0.693 nan 8.230 nan 0.000 0.456 163 H N -1.196 117.810 119.070 -0.106 0.000 2.895 163 H HA 0.275 4.833 4.556 0.003 0.000 0.373 163 H C -0.882 174.424 175.328 -0.037 0.000 1.174 163 H CA -0.945 55.051 56.048 -0.087 0.000 1.144 163 H CB 1.507 31.239 29.762 -0.050 0.000 1.793 163 H HN 0.651 nan 8.280 nan 0.000 0.551 164 D N 0.236 120.607 120.400 -0.049 0.000 2.398 164 D HA 0.095 4.737 4.640 0.003 0.000 0.264 164 D C 1.576 177.900 176.300 0.041 0.000 1.263 164 D CA -0.230 53.703 54.000 -0.111 0.000 1.037 164 D CB 0.008 40.671 40.800 -0.229 0.000 1.101 164 D HN 0.652 nan 8.370 nan 0.000 0.551 165 G N -1.407 107.418 108.800 0.042 0.000 2.559 165 G HA2 -0.180 3.782 3.960 0.003 0.000 0.216 165 G HA3 -0.180 3.782 3.960 0.003 0.000 0.216 165 G C 0.957 175.877 174.900 0.034 0.000 1.126 165 G CA 0.170 45.299 45.100 0.048 0.000 0.778 165 G HN 0.462 nan 8.290 nan 0.000 0.543 166 K N -0.266 120.150 120.400 0.027 0.000 2.399 166 K HA 0.300 4.622 4.320 0.003 0.000 0.204 166 K C 1.385 177.988 176.600 0.006 0.000 1.023 166 K CA 0.249 56.545 56.287 0.014 0.000 1.127 166 K CB 0.877 33.385 32.500 0.014 0.000 0.856 166 K HN 0.214 nan 8.250 nan 0.000 0.514 167 G N 2.363 111.171 108.800 0.013 0.000 2.162 167 G HA2 -0.247 3.715 3.960 0.003 0.000 0.260 167 G HA3 -0.247 3.715 3.960 0.003 0.000 0.260 167 G C -0.163 174.787 174.900 0.083 0.000 0.976 167 G CA 0.061 45.151 45.100 -0.016 0.000 0.655 167 G HN 0.122 nan 8.290 nan 0.000 0.533 168 K N 0.718 121.160 120.400 0.070 0.000 2.298 168 K HA 0.627 4.949 4.320 0.003 0.000 0.280 168 K C 0.738 177.358 176.600 0.034 0.000 1.032 168 K CA 0.267 56.585 56.287 0.052 0.000 0.958 168 K CB 1.170 33.659 32.500 -0.019 0.000 0.978 168 K HN 0.738 nan 8.250 nan 0.000 0.472 169 A N 3.789 126.595 122.820 -0.023 0.000 2.477 169 A HA 0.260 4.582 4.320 0.003 0.000 0.246 169 A C -0.093 177.294 177.584 -0.328 0.000 1.078 169 A CA -0.226 51.630 52.037 -0.301 0.000 0.770 169 A CB -0.129 18.722 19.000 -0.248 0.000 1.011 169 A HN 0.648 nan 8.150 nan 0.000 0.494 170 L N 2.969 123.927 121.223 -0.441 0.000 2.318 170 L HA 0.365 4.707 4.340 0.003 0.000 0.277 170 L C -0.297 176.449 176.870 -0.207 0.000 1.008 170 L CA -0.135 54.394 54.840 -0.518 0.000 0.846 170 L CB 1.790 43.275 42.059 -0.956 0.000 1.220 170 L HN 0.687 nan 8.230 nan 0.000 0.423 171 T N 1.933 116.494 114.554 0.012 0.000 2.791 171 T HA 0.412 4.764 4.350 0.003 0.000 0.288 171 T C -0.525 174.300 174.700 0.209 0.000 0.999 171 T CA -0.429 61.670 62.100 -0.001 0.000 0.952 171 T CB 0.402 69.212 68.868 -0.096 0.000 0.938 171 T HN 0.279 nan 8.240 nan 0.000 0.444 172 Y N 0.877 121.317 120.300 0.234 0.000 2.301 172 Y HA 0.497 5.049 4.550 0.003 0.000 0.325 172 Y C 0.759 176.653 175.900 -0.010 0.000 1.203 172 Y CA -1.123 57.008 58.100 0.051 0.000 1.255 172 Y CB 0.549 38.989 38.460 -0.033 0.000 1.232 172 Y HN 0.405 nan 8.280 nan 0.000 0.501 173 D N 1.089 121.564 120.400 0.124 0.000 2.240 173 D HA -0.013 4.629 4.640 0.003 0.000 0.206 173 D C 0.114 176.478 176.300 0.106 0.000 0.963 173 D CA 1.088 55.129 54.000 0.068 0.000 0.863 173 D CB 0.307 41.132 40.800 0.042 0.000 0.973 173 D HN 0.744 nan 8.370 nan 0.000 0.501 174 K N -0.217 120.268 120.400 0.141 0.000 2.522 174 K HA 0.599 4.921 4.320 0.003 0.000 0.275 174 K C -1.373 175.187 176.600 -0.066 0.000 1.006 174 K CA -0.853 55.463 56.287 0.048 0.000 0.890 174 K CB 2.504 34.952 32.500 -0.087 0.000 1.475 174 K HN -0.064 nan 8.250 nan 0.000 0.441 175 I N 0.974 121.397 120.570 -0.244 0.000 2.619 175 I HA 0.482 4.654 4.170 0.003 0.000 0.292 175 I C -1.929 173.938 176.117 -0.416 0.000 1.100 175 I CA -0.819 60.279 61.300 -0.337 0.000 1.043 175 I CB 1.602 39.383 38.000 -0.364 0.000 1.239 175 I HN 0.689 nan 8.210 nan 0.000 0.420 176 Y N 5.996 126.271 120.300 -0.042 0.000 2.524 176 Y HA 0.456 5.008 4.550 0.003 0.000 0.344 176 Y C -1.137 174.752 175.900 -0.020 0.000 1.012 176 Y CA -0.545 57.509 58.100 -0.077 0.000 1.068 176 Y CB 1.783 40.159 38.460 -0.140 0.000 1.249 176 Y HN 0.443 nan 8.280 nan 0.000 0.468 177 Y N 2.072 122.367 120.300 -0.007 0.000 2.345 177 Y HA 0.659 5.211 4.550 0.003 0.000 0.331 177 Y C -1.527 174.279 175.900 -0.157 0.000 0.959 177 Y CA -1.840 56.216 58.100 -0.073 0.000 1.204 177 Y CB 0.811 39.235 38.460 -0.060 0.000 1.135 177 Y HN 0.348 nan 8.280 nan 0.000 0.477 178 V N 6.624 126.232 119.914 -0.510 0.000 2.318 178 V HA 0.541 4.663 4.120 0.003 0.000 0.271 178 V C 0.566 176.066 176.094 -0.990 0.000 1.030 178 V CA -0.406 61.421 62.300 -0.788 0.000 0.844 178 V CB 0.968 32.316 31.823 -0.792 0.000 1.015 178 V HN 0.995 nan 8.190 nan 0.000 0.460 179 G N 3.517 111.719 108.800 -0.998 0.000 2.322 179 G HA2 0.532 4.494 3.960 0.003 0.000 0.309 179 G HA3 0.532 4.494 3.960 0.003 0.000 0.309 179 G C -0.534 174.180 174.900 -0.310 0.000 1.121 179 G CA -0.317 44.401 45.100 -0.638 0.000 0.886 179 G HN 0.704 nan 8.290 nan 0.000 0.447 180 E N 1.297 121.402 120.200 -0.160 0.000 2.175 180 E HA 0.416 4.768 4.350 0.003 0.000 0.278 180 E C -0.803 175.759 176.600 -0.064 0.000 0.969 180 E CA -0.698 55.742 56.400 0.067 0.000 0.796 180 E CB 1.287 31.169 29.700 0.304 0.000 1.104 180 E HN 0.338 nan 8.360 nan 0.000 0.395 181 Q N 3.620 123.324 119.800 -0.160 0.000 2.325 181 Q HA 0.198 4.540 4.340 0.003 0.000 0.270 181 Q C -1.719 174.018 176.000 -0.438 0.000 1.020 181 Q CA -0.833 54.741 55.803 -0.382 0.000 0.785 181 Q CB 1.291 29.636 28.738 -0.654 0.000 1.259 181 Q HN 0.539 nan 8.270 nan 0.000 0.452 182 D N 3.399 123.586 120.400 -0.356 0.000 2.295 182 D HA 0.258 4.900 4.640 0.003 0.000 0.248 182 D C -0.776 175.275 176.300 -0.415 0.000 1.154 182 D CA -0.073 53.732 54.000 -0.324 0.000 0.857 182 D CB 0.348 41.058 40.800 -0.151 0.000 1.117 182 D HN 0.214 nan 8.370 nan 0.000 0.468 183 F N 1.071 120.863 119.950 -0.264 0.000 2.507 183 F HA 0.387 4.916 4.527 0.003 0.000 0.327 183 F C -0.435 175.138 175.800 -0.379 0.000 1.068 183 F CA -1.040 56.858 58.000 -0.170 0.000 0.965 183 F CB 1.535 40.437 39.000 -0.164 0.000 1.192 183 F HN 0.188 nan 8.300 nan 0.000 0.476 184 Y N 1.501 121.970 120.300 0.281 0.000 2.681 184 Y HA 0.492 5.044 4.550 0.003 0.000 0.347 184 Y C -0.730 175.290 175.900 0.199 0.000 1.029 184 Y CA -0.961 57.262 58.100 0.205 0.000 1.279 184 Y CB 1.122 39.668 38.460 0.143 0.000 1.096 184 Y HN 0.142 nan 8.280 nan 0.000 0.580 185 V N 4.762 124.854 119.914 0.298 0.000 2.383 185 V HA 0.379 4.501 4.120 0.003 0.000 0.275 185 V C -2.195 174.138 176.094 0.398 0.000 1.036 185 V CA -2.416 60.049 62.300 0.275 0.000 0.889 185 V CB 1.376 33.225 31.823 0.043 0.000 0.985 185 V HN 0.406 nan 8.190 nan 0.000 0.459 186 P HA 0.254 nan 4.420 nan 0.000 0.269 186 P C -0.437 177.031 177.300 0.281 0.000 1.209 186 P CA 0.001 63.283 63.100 0.303 0.000 0.776 186 P CB 0.574 32.481 31.700 0.344 0.000 0.876 187 R N 1.339 121.920 120.500 0.136 0.000 2.832 187 R HA 0.400 4.742 4.340 0.003 0.000 0.271 187 R C -0.073 176.230 176.300 0.005 0.000 0.996 187 R CA -0.868 55.229 56.100 -0.005 0.000 0.977 187 R CB 0.955 31.168 30.300 -0.144 0.000 1.168 187 R HN 0.491 nan 8.270 nan 0.000 0.482 188 D N -0.503 119.877 120.400 -0.032 0.000 2.433 188 D HA -0.054 4.588 4.640 0.003 0.000 0.255 188 D C 0.634 176.913 176.300 -0.035 0.000 1.226 188 D CA -0.557 53.429 54.000 -0.025 0.000 1.015 188 D CB 0.463 41.244 40.800 -0.032 0.000 1.091 188 D HN 0.657 nan 8.370 nan 0.000 0.527 189 E N -0.664 119.522 120.200 -0.024 0.000 2.401 189 E HA -0.200 4.152 4.350 0.003 0.000 0.199 189 E C 0.544 177.122 176.600 -0.036 0.000 1.023 189 E CA 0.586 56.971 56.400 -0.025 0.000 0.859 189 E CB -0.421 29.270 29.700 -0.015 0.000 0.780 189 E HN 0.272 nan 8.360 nan 0.000 0.523 190 N N 0.468 119.141 118.700 -0.044 0.000 2.398 190 N HA 0.039 4.781 4.740 0.003 0.000 0.188 190 N C 1.027 176.492 175.510 -0.074 0.000 1.122 190 N CA 0.947 53.967 53.050 -0.050 0.000 0.866 190 N CB 1.078 39.540 38.487 -0.042 0.000 0.970 190 N HN 0.466 nan 8.380 nan 0.000 0.462 191 G N 0.612 109.352 108.800 -0.101 0.000 2.157 191 G HA2 -0.278 3.684 3.960 0.003 0.000 0.248 191 G HA3 -0.278 3.684 3.960 0.003 0.000 0.248 191 G C -0.035 174.710 174.900 -0.258 0.000 0.979 191 G CA -0.027 44.974 45.100 -0.165 0.000 0.650 191 G HN 0.267 nan 8.290 nan 0.000 0.529 192 K N 0.103 120.392 120.400 -0.184 0.000 2.172 192 K HA 0.579 4.901 4.320 0.003 0.000 0.276 192 K C 0.112 176.615 176.600 -0.161 0.000 1.013 192 K CA -0.625 55.563 56.287 -0.165 0.000 0.913 192 K CB 0.506 32.968 32.500 -0.065 0.000 1.055 192 K HN 0.264 nan 8.250 nan 0.000 0.461 193 Y N 2.015 122.327 120.300 0.020 0.000 2.526 193 Y HA 0.000 4.552 4.550 0.003 0.000 0.330 193 Y C 0.699 176.597 175.900 -0.005 0.000 1.156 193 Y CA 0.133 58.254 58.100 0.034 0.000 1.419 193 Y CB 0.546 39.038 38.460 0.053 0.000 1.250 193 Y HN 0.286 nan 8.280 nan 0.000 0.540 194 K N 3.697 124.186 120.400 0.148 0.000 2.126 194 K HA 0.361 4.683 4.320 0.003 0.000 0.257 194 K C -0.635 175.904 176.600 -0.102 0.000 1.007 194 K CA -0.745 55.506 56.287 -0.059 0.000 0.928 194 K CB 0.814 33.208 32.500 -0.177 0.000 1.013 194 K HN 0.512 nan 8.250 nan 0.000 0.473 195 K N 1.520 121.757 120.400 -0.271 0.000 2.328 195 K HA 0.408 4.730 4.320 0.003 0.000 0.246 195 K C -1.303 175.072 176.600 -0.374 0.000 0.955 195 K CA -0.783 55.409 56.287 -0.158 0.000 0.817 195 K CB 1.378 33.846 32.500 -0.053 0.000 1.208 195 K HN 0.378 nan 8.250 nan 0.000 0.432 196 Y N 0.217 120.624 120.300 0.178 0.000 2.477 196 Y HA 0.153 4.705 4.550 0.003 0.000 0.347 196 Y C 1.027 177.080 175.900 0.254 0.000 0.981 196 Y CA -0.780 57.425 58.100 0.175 0.000 1.033 196 Y CB 1.972 40.510 38.460 0.131 0.000 1.245 196 Y HN 0.643 nan 8.280 nan 0.000 0.455 197 E N 1.731 122.092 120.200 0.269 0.000 2.047 197 E HA 0.020 4.372 4.350 0.003 0.000 0.191 197 E C 0.171 176.884 176.600 0.190 0.000 0.987 197 E CA 1.102 57.623 56.400 0.203 0.000 0.799 197 E CB 0.175 29.946 29.700 0.118 0.000 0.752 197 E HN 0.551 nan 8.360 nan 0.000 0.449 198 A N 0.461 123.301 122.820 0.033 0.000 2.384 198 A HA 0.398 4.720 4.320 0.003 0.000 0.312 198 A C -2.174 175.143 177.584 -0.446 0.000 1.113 198 A CA -1.479 50.486 52.037 -0.120 0.000 0.779 198 A CB 1.004 19.995 19.000 -0.015 0.000 1.307 198 A HN -0.198 nan 8.150 nan 0.000 0.436 199 P HA -0.087 nan 4.420 nan 0.000 0.215 199 P C 1.638 178.985 177.300 0.079 0.000 1.153 199 P CA 2.057 64.993 63.100 -0.273 0.000 0.853 199 P CB 0.130 31.852 31.700 0.036 0.000 0.788 200 G N -0.058 108.795 108.800 0.088 0.000 2.450 200 G HA2 -0.244 3.718 3.960 0.003 0.000 0.220 200 G HA3 -0.244 3.718 3.960 0.003 0.000 0.220 200 G C 1.155 176.019 174.900 -0.060 0.000 1.130 200 G CA 0.779 45.901 45.100 0.037 0.000 0.760 200 G HN 0.177 nan 8.290 nan 0.000 0.557 201 D N 1.023 121.382 120.400 -0.068 0.000 2.182 201 D HA -0.057 4.585 4.640 0.003 0.000 0.201 201 D C 2.602 178.755 176.300 -0.244 0.000 0.986 201 D CA 1.194 55.166 54.000 -0.046 0.000 0.847 201 D CB -0.211 40.651 40.800 0.104 0.000 0.942 201 D HN 0.373 nan 8.370 nan 0.000 0.467 202 A N -0.540 121.972 122.820 -0.512 0.000 2.218 202 A HA -0.051 4.271 4.320 0.003 0.000 0.209 202 A C 1.828 179.152 177.584 -0.433 0.000 1.168 202 A CA 0.016 51.462 52.037 -0.986 0.000 0.804 202 A CB -0.527 17.934 19.000 -0.898 0.000 0.834 202 A HN 0.223 nan 8.150 nan 0.000 0.482 203 Y N 0.991 121.022 120.300 -0.448 0.000 2.053 203 Y HA -0.276 4.276 4.550 0.003 0.000 0.277 203 Y C 2.268 177.897 175.900 -0.453 0.000 1.159 203 Y CA 2.534 60.220 58.100 -0.691 0.000 1.125 203 Y CB -0.179 37.742 38.460 -0.897 0.000 0.969 203 Y HN 0.456 nan 8.280 nan 0.000 0.492 204 E N -0.387 119.719 120.200 -0.157 0.000 2.051 204 E HA -0.225 4.127 4.350 0.003 0.000 0.192 204 E C 1.819 178.332 176.600 -0.145 0.000 0.991 204 E CA 1.361 57.690 56.400 -0.119 0.000 0.799 204 E CB -0.152 29.537 29.700 -0.018 0.000 0.748 204 E HN 0.536 nan 8.360 nan 0.000 0.449 205 D N -0.251 120.089 120.400 -0.101 0.000 2.144 205 D HA -0.103 4.539 4.640 0.003 0.000 0.199 205 D C 1.939 178.217 176.300 -0.036 0.000 0.984 205 D CA 1.191 55.181 54.000 -0.015 0.000 0.834 205 D CB -0.369 40.495 40.800 0.108 0.000 0.955 205 D HN 0.096 nan 8.370 nan 0.000 0.465 206 T N 0.395 114.877 114.554 -0.121 0.000 2.737 206 T HA -0.079 4.273 4.350 0.003 0.000 0.265 206 T C 2.256 176.879 174.700 -0.130 0.000 1.038 206 T CA 0.690 62.757 62.100 -0.054 0.000 1.144 206 T CB -0.315 68.561 68.868 0.015 0.000 0.866 206 T HN -0.031 nan 8.240 nan 0.000 0.434 207 V N 1.817 121.530 119.914 -0.334 0.000 2.392 207 V HA -0.199 3.923 4.120 0.003 0.000 0.249 207 V C 2.496 178.493 176.094 -0.161 0.000 1.059 207 V CA 1.702 63.813 62.300 -0.316 0.000 1.051 207 V CB -0.593 30.956 31.823 -0.457 0.000 0.658 207 V HN 0.473 nan 8.190 nan 0.000 0.455 208 K N 0.135 120.471 120.400 -0.107 0.000 2.032 208 K HA -0.188 4.134 4.320 0.003 0.000 0.209 208 K C 2.033 178.632 176.600 -0.003 0.000 1.048 208 K CA 1.963 58.225 56.287 -0.041 0.000 0.927 208 K CB -0.228 32.264 32.500 -0.014 0.000 0.712 208 K HN 0.346 nan 8.250 nan 0.000 0.441 209 V N 1.450 121.387 119.914 0.038 0.000 2.343 209 V HA -0.275 3.847 4.120 0.003 0.000 0.247 209 V C 2.408 178.562 176.094 0.100 0.000 1.051 209 V CA 2.032 64.407 62.300 0.125 0.000 1.036 209 V CB -0.431 31.530 31.823 0.230 0.000 0.654 209 V HN 0.388 nan 8.190 nan 0.000 0.451 210 M N -0.497 119.045 119.600 -0.097 0.000 2.108 210 M HA -0.219 4.263 4.480 0.003 0.000 0.261 210 M C 2.365 178.535 176.300 -0.217 0.000 1.066 210 M CA 1.934 56.973 55.300 -0.434 0.000 1.107 210 M CB -0.502 31.816 32.600 -0.469 0.000 1.356 210 M HN 0.184 nan 8.290 nan 0.000 0.406 211 R N -0.311 120.123 120.500 -0.110 0.000 2.193 211 R HA -0.094 4.248 4.340 0.003 0.000 0.229 211 R C 2.192 178.487 176.300 -0.008 0.000 1.110 211 R CA 1.706 57.773 56.100 -0.057 0.000 0.988 211 R CB -0.749 29.524 30.300 -0.045 0.000 0.871 211 R HN 0.546 nan 8.270 nan 0.000 0.458 212 T N -1.384 113.186 114.554 0.028 0.000 3.072 212 T HA 0.017 4.369 4.350 0.003 0.000 0.266 212 T C 1.152 175.903 174.700 0.084 0.000 1.127 212 T CA 0.465 62.602 62.100 0.060 0.000 1.107 212 T CB -0.202 68.719 68.868 0.088 0.000 0.910 212 T HN 0.311 nan 8.240 nan 0.000 0.513 213 L N -0.003 121.278 121.223 0.097 0.000 4.429 213 L HA -0.143 4.199 4.340 0.003 0.000 0.422 213 L C -0.419 176.589 176.870 0.230 0.000 1.149 213 L CA 0.691 55.616 54.840 0.143 0.000 0.972 213 L CB -2.842 39.264 42.059 0.078 0.000 2.059 213 L HN 0.383 nan 8.230 nan 0.000 0.870 214 T N 0.794 115.512 114.554 0.273 0.000 2.912 214 T HA 0.446 4.798 4.350 0.003 0.000 0.326 214 T C -2.173 172.596 174.700 0.114 0.000 1.080 214 T CA -1.073 61.128 62.100 0.167 0.000 1.000 214 T CB 1.782 70.710 68.868 0.099 0.000 1.008 214 T HN -0.043 nan 8.240 nan 0.000 0.473 215 P HA 0.136 nan 4.420 nan 0.000 0.271 215 P C 1.117 178.290 177.300 -0.212 0.000 1.218 215 P CA -0.259 62.489 63.100 -0.586 0.000 0.780 215 P CB 0.726 32.067 31.700 -0.597 0.000 0.901 216 T N -1.291 113.196 114.554 -0.111 0.000 3.014 216 T HA -0.004 4.348 4.350 0.003 0.000 0.263 216 T C 0.241 174.837 174.700 -0.174 0.000 1.078 216 T CA 0.953 63.076 62.100 0.039 0.000 1.135 216 T CB -0.533 68.535 68.868 0.334 0.000 0.895 216 T HN 0.501 nan 8.240 nan 0.000 0.480 217 H N -0.792 118.207 119.070 -0.118 0.000 2.894 217 H HA 0.697 5.255 4.556 0.003 0.000 0.367 217 H C -1.513 173.733 175.328 -0.136 0.000 1.144 217 H CA -0.839 55.154 56.048 -0.093 0.000 1.180 217 H CB 2.267 32.014 29.762 -0.024 0.000 1.758 217 H HN 0.025 nan 8.280 nan 0.000 0.541 218 V N 3.424 123.296 119.914 -0.071 0.000 2.482 218 V HA 0.531 4.653 4.120 0.003 0.000 0.295 218 V C -0.572 175.378 176.094 -0.240 0.000 1.026 218 V CA -0.783 61.416 62.300 -0.169 0.000 0.856 218 V CB 1.433 33.135 31.823 -0.202 0.000 1.001 218 V HN 0.672 nan 8.190 nan 0.000 0.424 219 V N 1.335 121.118 119.914 -0.218 0.000 3.040 219 V HA 0.784 4.906 4.120 0.003 0.000 0.312 219 V C -1.192 174.796 176.094 -0.177 0.000 1.115 219 V CA -0.820 61.339 62.300 -0.235 0.000 0.998 219 V CB 2.389 34.202 31.823 -0.017 0.000 1.042 219 V HN 0.430 nan 8.190 nan 0.000 0.433 220 F N 1.305 121.183 119.950 -0.120 0.000 2.422 220 F HA 0.566 5.095 4.527 0.003 0.000 0.333 220 F C 1.299 177.004 175.800 -0.160 0.000 1.095 220 F CA -0.774 57.123 58.000 -0.172 0.000 1.038 220 F CB 0.625 39.524 39.000 -0.170 0.000 1.156 220 F HN 0.935 nan 8.300 nan 0.000 0.483 221 N N 1.267 119.965 118.700 -0.004 0.000 2.721 221 N HA -0.246 4.496 4.740 0.003 0.000 0.249 221 N C 0.993 176.502 175.510 -0.001 0.000 1.072 221 N CA 0.653 53.668 53.050 -0.059 0.000 0.710 221 N CB -0.698 37.739 38.487 -0.084 0.000 0.993 221 N HN 1.174 nan 8.380 nan 0.000 0.547 222 G N -2.131 106.689 108.800 0.035 0.000 2.176 222 G HA2 -0.021 3.941 3.960 0.003 0.000 0.253 222 G HA3 -0.021 3.941 3.960 0.003 0.000 0.253 222 G C -0.041 174.936 174.900 0.128 0.000 0.979 222 G CA 0.612 45.782 45.100 0.118 0.000 0.641 222 G HN 1.344 nan 8.290 nan 0.000 0.530 223 A N -1.321 121.535 122.820 0.060 0.000 2.599 223 A HA 0.742 5.064 4.320 0.003 0.000 0.294 223 A C -0.182 177.391 177.584 -0.018 0.000 1.055 223 A CA 0.092 52.136 52.037 0.012 0.000 0.683 223 A CB 1.045 20.029 19.000 -0.025 0.000 1.278 223 A HN 1.471 nan 8.150 nan 0.000 0.412 224 V N 1.659 121.559 119.914 -0.022 0.000 2.557 224 V HA 0.367 4.489 4.120 0.003 0.000 0.301 224 V C 1.699 177.761 176.094 -0.054 0.000 1.026 224 V CA 2.116 64.386 62.300 -0.050 0.000 1.137 224 V CB 0.350 32.160 31.823 -0.021 0.000 0.917 224 V HN 2.491 nan 8.190 nan 0.000 0.484 225 G N 4.021 112.773 108.800 -0.080 0.000 2.155 225 G HA2 -0.256 3.706 3.960 0.003 0.000 0.257 225 G HA3 -0.256 3.706 3.960 0.003 0.000 0.257 225 G C 0.969 175.831 174.900 -0.064 0.000 0.983 225 G CA 0.499 45.553 45.100 -0.078 0.000 0.676 225 G HN 1.414 nan 8.290 nan 0.000 0.528 226 A N -0.686 122.105 122.820 -0.049 0.000 2.019 226 A HA 0.356 4.678 4.320 0.003 0.000 0.219 226 A C 1.895 179.444 177.584 -0.059 0.000 1.164 226 A CA 1.619 53.634 52.037 -0.037 0.000 0.644 226 A CB -0.101 18.886 19.000 -0.022 0.000 0.805 226 A HN 0.956 nan 8.150 nan 0.000 0.449 227 L N 0.447 121.622 121.223 -0.080 0.000 3.141 227 L HA 0.193 4.535 4.340 0.003 0.000 0.267 227 L C 0.470 177.241 176.870 -0.165 0.000 1.281 227 L CA 0.023 54.779 54.840 -0.140 0.000 1.037 227 L CB 0.116 42.070 42.059 -0.175 0.000 1.407 227 L HN 0.427 nan 8.230 nan 0.000 0.566 228 T N -4.236 110.228 114.554 -0.150 0.000 2.905 228 T HA 0.798 5.150 4.350 0.003 0.000 0.283 228 T C 0.857 175.561 174.700 0.006 0.000 1.031 228 T CA 0.098 62.087 62.100 -0.186 0.000 1.002 228 T CB 2.382 71.010 68.868 -0.399 0.000 1.200 228 T HN 0.248 nan 8.240 nan 0.000 0.560 229 G N 1.153 110.044 108.800 0.151 0.000 2.622 229 G HA2 -0.303 3.659 3.960 0.003 0.000 0.307 229 G HA3 -0.303 3.659 3.960 0.003 0.000 0.307 229 G C 0.376 175.328 174.900 0.086 0.000 1.226 229 G CA 0.659 45.833 45.100 0.123 0.000 0.997 229 G HN 0.817 nan 8.290 nan 0.000 0.551 230 D N 1.231 121.664 120.400 0.054 0.000 2.363 230 D HA 0.086 4.728 4.640 0.003 0.000 0.226 230 D C 1.865 178.190 176.300 0.041 0.000 1.020 230 D CA 0.874 54.902 54.000 0.047 0.000 0.892 230 D CB 0.101 40.925 40.800 0.040 0.000 0.900 230 D HN 0.531 nan 8.370 nan 0.000 0.531 231 K N 0.186 120.600 120.400 0.023 0.000 2.455 231 K HA 0.321 4.643 4.320 0.003 0.000 0.206 231 K C 0.338 176.898 176.600 -0.067 0.000 1.027 231 K CA -0.304 55.984 56.287 0.002 0.000 1.113 231 K CB 1.392 33.889 32.500 -0.004 0.000 0.850 231 K HN -0.076 nan 8.250 nan 0.000 0.503 232 A N 1.415 124.207 122.820 -0.047 0.000 2.520 232 A HA 0.112 4.434 4.320 0.003 0.000 0.235 232 A C 0.341 177.774 177.584 -0.252 0.000 1.065 232 A CA 0.124 52.091 52.037 -0.117 0.000 0.764 232 A CB 0.017 19.031 19.000 0.024 0.000 1.002 232 A HN 0.249 nan 8.150 nan 0.000 0.502 233 M N 1.320 120.564 119.600 -0.594 0.000 2.226 233 M HA 0.345 4.827 4.480 0.003 0.000 0.324 233 M C 0.791 176.878 176.300 -0.356 0.000 1.112 233 M CA 0.418 55.203 55.300 -0.859 0.000 1.176 233 M CB 0.809 32.219 32.600 -1.983 0.000 1.430 233 M HN 0.870 nan 8.290 nan 0.000 0.462 234 T N -0.870 113.678 114.554 -0.010 0.000 2.916 234 T HA 0.941 5.293 4.350 0.003 0.000 0.292 234 T C -0.858 173.969 174.700 0.213 0.000 1.055 234 T CA -0.876 61.308 62.100 0.140 0.000 1.009 234 T CB 2.040 70.994 68.868 0.144 0.000 1.118 234 T HN 0.883 nan 8.240 nan 0.000 0.497 235 A N 0.502 123.325 122.820 0.005 0.000 2.557 235 A HA 0.985 5.307 4.320 0.003 0.000 0.292 235 A C -1.247 176.258 177.584 -0.132 0.000 1.139 235 A CA -0.704 51.267 52.037 -0.110 0.000 0.665 235 A CB 0.870 19.584 19.000 -0.476 0.000 1.285 235 A HN 1.801 nan 8.150 nan 0.000 0.433 236 A N -0.419 122.350 122.820 -0.086 0.000 2.413 236 A HA 0.696 5.018 4.320 0.003 0.000 0.307 236 A C -0.423 177.167 177.584 0.011 0.000 1.087 236 A CA -0.503 51.520 52.037 -0.024 0.000 0.750 236 A CB 0.990 20.001 19.000 0.019 0.000 1.296 236 A HN 1.689 nan 8.150 nan 0.000 0.423 237 V N 1.530 121.475 119.914 0.051 0.000 2.584 237 V HA 0.334 4.456 4.120 0.003 0.000 0.303 237 V C 1.637 177.766 176.094 0.057 0.000 1.035 237 V CA 2.229 64.579 62.300 0.084 0.000 1.172 237 V CB 0.072 31.942 31.823 0.078 0.000 0.896 237 V HN 2.178 nan 8.190 nan 0.000 0.486 238 G N 3.425 112.255 108.800 0.050 0.000 2.217 238 G HA2 -0.225 3.737 3.960 0.003 0.000 0.246 238 G HA3 -0.225 3.737 3.960 0.003 0.000 0.246 238 G C 0.167 175.083 174.900 0.026 0.000 0.990 238 G CA 0.234 45.347 45.100 0.022 0.000 0.627 238 G HN 0.696 nan 8.290 nan 0.000 0.522 239 E N 1.043 121.276 120.200 0.055 0.000 2.313 239 E HA 0.438 4.790 4.350 0.003 0.000 0.276 239 E C 0.081 176.704 176.600 0.037 0.000 1.031 239 E CA -0.326 56.109 56.400 0.058 0.000 0.857 239 E CB 0.373 30.117 29.700 0.073 0.000 1.040 239 E HN 0.306 nan 8.360 nan 0.000 0.408 240 K N 2.520 122.906 120.400 -0.023 0.000 2.234 240 K HA 0.336 4.658 4.320 0.003 0.000 0.277 240 K C -1.084 175.381 176.600 -0.225 0.000 1.038 240 K CA -0.541 55.627 56.287 -0.198 0.000 0.888 240 K CB 1.573 33.999 32.500 -0.123 0.000 1.091 240 K HN 0.176 nan 8.250 nan 0.000 0.467 241 V N 4.468 124.186 119.914 -0.326 0.000 2.540 241 V HA 0.294 4.416 4.120 0.003 0.000 0.302 241 V C -0.826 175.093 176.094 -0.292 0.000 1.035 241 V CA -1.034 61.180 62.300 -0.144 0.000 0.873 241 V CB 1.623 33.545 31.823 0.164 0.000 0.992 241 V HN 0.565 nan 8.190 nan 0.000 0.428 242 L N 6.199 127.262 121.223 -0.266 0.000 2.275 242 L HA 0.617 4.959 4.340 0.003 0.000 0.288 242 L C -0.517 176.322 176.870 -0.052 0.000 1.046 242 L CA 0.258 54.978 54.840 -0.201 0.000 0.805 242 L CB 0.989 42.752 42.059 -0.492 0.000 1.193 242 L HN 0.546 nan 8.230 nan 0.000 0.426 243 I N 6.049 126.667 120.570 0.079 0.000 2.390 243 I HA 0.305 4.477 4.170 0.003 0.000 0.283 243 I C -0.643 175.598 176.117 0.206 0.000 1.016 243 I CA -0.728 60.659 61.300 0.144 0.000 1.151 243 I CB 1.555 39.630 38.000 0.125 0.000 1.293 243 I HN 0.233 nan 8.210 nan 0.000 0.458 244 V N 5.713 125.739 119.914 0.186 0.000 2.509 244 V HA 0.277 4.399 4.120 0.003 0.000 0.284 244 V C -0.468 175.830 176.094 0.339 0.000 1.047 244 V CA -0.376 62.070 62.300 0.243 0.000 0.952 244 V CB 1.326 33.245 31.823 0.159 0.000 0.988 244 V HN 0.642 nan 8.190 nan 0.000 0.469 245 H N 2.415 121.635 119.070 0.249 0.000 2.759 245 H HA 0.645 5.203 4.556 0.003 0.000 0.354 245 H C -0.363 175.071 175.328 0.177 0.000 1.074 245 H CA -0.184 55.979 56.048 0.192 0.000 1.226 245 H CB 1.643 31.544 29.762 0.231 0.000 1.648 245 H HN 0.799 nan 8.280 nan 0.000 0.529 246 S N 4.493 120.356 115.700 0.271 0.000 2.599 246 S HA 0.498 4.970 4.470 0.003 0.000 0.294 246 S C -1.149 173.546 174.600 0.157 0.000 1.094 246 S CA -0.945 57.386 58.200 0.218 0.000 0.931 246 S CB 2.477 65.793 63.200 0.193 0.000 1.093 246 S HN 0.611 nan 8.310 nan 0.000 0.488 247 Q N 0.421 120.274 119.800 0.089 0.000 2.334 247 Q HA 0.497 4.839 4.340 0.003 0.000 0.249 247 Q C 0.042 176.036 176.000 -0.010 0.000 0.909 247 Q CA -0.349 55.472 55.803 0.031 0.000 0.823 247 Q CB 1.716 30.476 28.738 0.036 0.000 1.353 247 Q HN 0.973 nan 8.270 nan 0.000 0.433 248 A N 3.125 125.915 122.820 -0.049 0.000 2.119 248 A HA -0.031 4.291 4.320 0.003 0.000 0.216 248 A C 1.185 178.715 177.584 -0.091 0.000 1.152 248 A CA 1.577 53.563 52.037 -0.084 0.000 0.708 248 A CB 0.160 19.078 19.000 -0.137 0.000 0.805 248 A HN 0.632 nan 8.150 nan 0.000 0.460 249 N N -1.930 116.735 118.700 -0.058 0.000 2.218 249 N HA 0.141 4.883 4.740 0.003 0.000 0.224 249 N C 0.178 175.691 175.510 0.004 0.000 1.248 249 N CA 0.024 53.053 53.050 -0.036 0.000 0.875 249 N CB 0.543 39.014 38.487 -0.028 0.000 1.165 249 N HN 0.330 nan 8.380 nan 0.000 0.485 250 R N 0.179 120.681 120.500 0.002 0.000 2.698 250 R HA 0.278 4.620 4.340 0.003 0.000 0.275 250 R C -1.472 174.812 176.300 -0.026 0.000 1.001 250 R CA -0.641 55.468 56.100 0.016 0.000 0.896 250 R CB 0.964 31.290 30.300 0.043 0.000 1.218 250 R HN 0.012 nan 8.270 nan 0.000 0.462 251 D N 1.155 121.539 120.400 -0.026 0.000 2.423 251 D HA 0.106 4.748 4.640 0.003 0.000 0.238 251 D C -0.184 176.026 176.300 -0.149 0.000 1.142 251 D CA 0.782 54.696 54.000 -0.144 0.000 0.884 251 D CB 1.459 42.276 40.800 0.028 0.000 1.199 251 D HN 0.419 nan 8.370 nan 0.000 0.438 252 T N -0.334 114.033 114.554 -0.311 0.000 2.864 252 T HA 0.595 4.947 4.350 0.003 0.000 0.299 252 T C -1.399 173.129 174.700 -0.286 0.000 1.166 252 T CA -0.995 60.979 62.100 -0.210 0.000 1.007 252 T CB 1.020 69.810 68.868 -0.130 0.000 1.219 252 T HN 0.509 nan 8.240 nan 0.000 0.506 253 R N 1.965 122.343 120.500 -0.202 0.000 2.718 253 R HA 0.396 4.738 4.340 0.003 0.000 0.266 253 R C -3.203 172.856 176.300 -0.403 0.000 1.776 253 R CA -1.775 54.219 56.100 -0.177 0.000 1.567 253 R CB 0.709 31.040 30.300 0.051 0.000 1.336 253 R HN 0.316 nan 8.270 nan 0.000 0.619 254 P HA 0.038 nan 4.420 nan 0.000 0.269 254 P C -1.063 175.485 177.300 -1.252 0.000 1.209 254 P CA 0.098 62.555 63.100 -1.071 0.000 0.776 254 P CB 0.469 31.442 31.700 -1.211 0.000 0.876 255 H N 1.288 119.754 119.070 -1.006 0.000 3.026 255 H HA 0.502 5.060 4.556 0.003 0.000 0.352 255 H C -1.751 173.397 175.328 -0.300 0.000 1.090 255 H CA -0.894 54.775 56.048 -0.631 0.000 1.268 255 H CB 0.778 30.418 29.762 -0.203 0.000 1.816 255 H HN 0.174 nan 8.280 nan 0.000 0.518 256 L N 6.774 127.745 121.223 -0.420 0.000 2.259 256 L HA 0.404 4.746 4.340 0.003 0.000 0.288 256 L C -0.925 175.869 176.870 -0.126 0.000 1.051 256 L CA -0.166 54.655 54.840 -0.032 0.000 0.824 256 L CB -0.097 41.938 42.059 -0.039 0.000 1.206 256 L HN 0.636 nan 8.230 nan 0.000 0.429 257 I N 6.580 127.312 120.570 0.270 0.000 2.494 257 I HA 0.264 4.436 4.170 0.003 0.000 0.289 257 I C 1.393 177.659 176.117 0.249 0.000 1.106 257 I CA 0.902 62.410 61.300 0.347 0.000 1.369 257 I CB 0.019 38.244 38.000 0.375 0.000 1.410 257 I HN 0.913 nan 8.210 nan 0.000 0.523 258 G N 4.112 112.988 108.800 0.126 0.000 2.213 258 G HA2 -0.157 3.805 3.960 0.003 0.000 0.226 258 G HA3 -0.157 3.805 3.960 0.003 0.000 0.226 258 G C 0.309 175.316 174.900 0.179 0.000 0.992 258 G CA -0.249 44.891 45.100 0.066 0.000 0.632 258 G HN 0.935 nan 8.290 nan 0.000 0.511 259 G N -1.341 107.454 108.800 -0.008 0.000 3.251 259 G HA2 0.763 4.725 3.960 0.003 0.000 0.248 259 G HA3 0.763 4.725 3.960 0.003 0.000 0.248 259 G C -0.886 173.453 174.900 -0.936 0.000 1.320 259 G CA -0.275 44.580 45.100 -0.409 0.000 0.982 259 G HN 0.566 nan 8.290 nan 0.000 0.575 260 H N -2.571 115.973 119.070 -0.877 0.000 2.966 260 H HA 0.561 5.119 4.556 0.003 0.000 0.330 260 H C -0.014 175.041 175.328 -0.455 0.000 1.292 260 H CA -0.162 55.642 56.048 -0.406 0.000 1.127 260 H CB 1.847 31.524 29.762 -0.140 0.000 1.863 260 H HN 0.777 nan 8.280 nan 0.000 0.543 261 G N 0.269 109.029 108.800 -0.068 0.000 2.504 261 G HA2 0.125 4.087 3.960 0.003 0.000 0.326 261 G HA3 0.125 4.087 3.960 0.003 0.000 0.326 261 G C -0.206 174.570 174.900 -0.207 0.000 1.073 261 G CA -0.386 44.470 45.100 -0.407 0.000 1.030 261 G HN 0.578 nan 8.290 nan 0.000 0.448 262 D N 1.188 121.582 120.400 -0.010 0.000 2.123 262 D HA -0.068 4.574 4.640 0.003 0.000 0.196 262 D C -0.098 175.833 176.300 -0.616 0.000 0.992 262 D CA 1.589 55.471 54.000 -0.196 0.000 0.833 262 D CB 0.094 40.883 40.800 -0.018 0.000 0.954 262 D HN 0.504 nan 8.370 nan 0.000 0.455 263 Y N -0.913 119.274 120.300 -0.188 0.000 2.373 263 Y HA 0.466 5.018 4.550 0.003 0.000 0.336 263 Y C -0.466 175.092 175.900 -0.571 0.000 0.979 263 Y CA -0.921 56.907 58.100 -0.453 0.000 1.080 263 Y CB 2.310 40.397 38.460 -0.622 0.000 1.190 263 Y HN -0.419 nan 8.280 nan 0.000 0.446 264 V N 2.810 122.412 119.914 -0.521 0.000 2.443 264 V HA 0.207 4.329 4.120 0.003 0.000 0.293 264 V C -0.966 174.915 176.094 -0.355 0.000 1.021 264 V CA -1.129 60.883 62.300 -0.481 0.000 0.848 264 V CB 1.359 32.799 31.823 -0.637 0.000 0.998 264 V HN 0.781 nan 8.190 nan 0.000 0.424 265 W N 4.148 125.445 121.300 -0.004 0.000 2.072 265 W HA 0.319 4.981 4.660 0.003 0.000 0.413 265 W C 1.142 177.657 176.519 -0.007 0.000 0.865 265 W CA -0.233 57.132 57.345 0.034 0.000 1.579 265 W CB 0.517 30.044 29.460 0.112 0.000 1.720 265 W HN 0.824 nan 8.180 nan 0.000 0.301 266 A N 1.835 124.733 122.820 0.131 0.000 1.972 266 A HA -0.217 4.105 4.320 0.003 0.000 0.219 266 A C 2.122 179.789 177.584 0.138 0.000 1.169 266 A CA 2.355 54.487 52.037 0.158 0.000 0.635 266 A CB -0.624 18.482 19.000 0.176 0.000 0.810 266 A HN 0.482 nan 8.150 nan 0.000 0.446 267 T N -4.459 110.160 114.554 0.107 0.000 3.088 267 T HA 0.356 4.708 4.350 0.003 0.000 0.259 267 T C 1.474 176.143 174.700 -0.052 0.000 1.122 267 T CA 1.144 63.270 62.100 0.043 0.000 1.095 267 T CB -0.152 68.740 68.868 0.039 0.000 0.930 267 T HN 1.722 nan 8.240 nan 0.000 0.508 268 G N 1.412 110.191 108.800 -0.034 0.000 2.162 268 G HA2 -0.213 3.749 3.960 0.003 0.000 0.260 268 G HA3 -0.213 3.749 3.960 0.003 0.000 0.260 268 G C -0.104 174.455 174.900 -0.568 0.000 0.976 268 G CA 0.132 45.093 45.100 -0.232 0.000 0.655 268 G HN 0.617 nan 8.290 nan 0.000 0.533 269 K N -0.073 120.113 120.400 -0.357 0.000 2.307 269 K HA 0.562 4.884 4.320 0.003 0.000 0.263 269 K C 0.624 177.124 176.600 -0.167 0.000 0.973 269 K CA -1.136 54.908 56.287 -0.405 0.000 0.846 269 K CB 0.890 33.266 32.500 -0.206 0.000 1.100 269 K HN 0.131 nan 8.250 nan 0.000 0.438 270 F N 0.685 120.561 119.950 -0.123 0.000 2.502 270 F HA -0.081 4.448 4.527 0.004 0.000 0.298 270 F C 1.422 177.261 175.800 0.064 0.000 1.111 270 F CA 0.249 58.145 58.000 -0.173 0.000 1.445 270 F CB 0.204 39.019 39.000 -0.309 0.000 1.081 270 F HN 0.424 nan 8.300 nan 0.000 0.558 271 N N -0.411 118.417 118.700 0.213 0.000 2.463 271 N HA -0.017 4.725 4.740 0.003 0.000 0.181 271 N C 0.171 175.782 175.510 0.169 0.000 1.078 271 N CA 0.550 53.705 53.050 0.174 0.000 0.902 271 N CB -0.184 38.376 38.487 0.121 0.000 0.970 271 N HN -0.012 nan 8.380 nan 0.000 0.451 272 T N 3.253 117.923 114.554 0.192 0.000 2.743 272 T HA 0.297 4.649 4.350 0.003 0.000 0.293 272 T C -2.471 172.381 174.700 0.252 0.000 0.945 272 T CA -1.276 60.929 62.100 0.175 0.000 1.030 272 T CB 1.721 70.671 68.868 0.136 0.000 0.912 272 T HN -0.023 nan 8.240 nan 0.000 0.483 273 P HA 0.169 nan 4.420 nan 0.000 0.268 273 P C -2.345 174.966 177.300 0.019 0.000 1.205 273 P CA -1.232 61.948 63.100 0.133 0.000 0.771 273 P CB -0.298 31.443 31.700 0.068 0.000 0.858 274 P HA 0.114 nan 4.420 nan 0.000 0.275 274 P C -0.517 176.620 177.300 -0.272 0.000 1.228 274 P CA 0.015 62.799 63.100 -0.526 0.000 0.786 274 P CB 0.673 31.658 31.700 -1.191 0.000 0.927 275 D N 0.309 120.568 120.400 -0.235 0.000 2.368 275 D HA 0.224 4.866 4.640 0.003 0.000 0.240 275 D C 0.232 176.387 176.300 -0.242 0.000 1.169 275 D CA 0.165 54.064 54.000 -0.168 0.000 0.906 275 D CB 0.746 41.483 40.800 -0.104 0.000 1.187 275 D HN 0.181 nan 8.370 nan 0.000 0.435 276 V N -2.323 117.463 119.914 -0.214 0.000 3.001 276 V HA 0.454 4.576 4.120 0.003 0.000 0.314 276 V C -0.390 175.564 176.094 -0.234 0.000 1.099 276 V CA -0.960 61.155 62.300 -0.309 0.000 0.989 276 V CB 2.063 33.672 31.823 -0.357 0.000 1.040 276 V HN 0.514 nan 8.190 nan 0.000 0.434 277 D N 0.203 120.440 120.400 -0.272 0.000 2.800 277 D HA -0.134 4.508 4.640 0.003 0.000 0.232 277 D C 0.198 176.456 176.300 -0.071 0.000 1.137 277 D CA 0.991 54.872 54.000 -0.199 0.000 0.718 277 D CB -0.666 40.015 40.800 -0.198 0.000 1.084 277 D HN 0.802 nan 8.370 nan 0.000 0.432 278 Q N 0.105 119.890 119.800 -0.026 0.000 2.327 278 Q HA 0.141 4.483 4.340 0.003 0.000 0.254 278 Q C 1.784 177.956 176.000 0.287 0.000 0.952 278 Q CA 0.189 56.066 55.803 0.124 0.000 0.884 278 Q CB 1.015 29.832 28.738 0.131 0.000 1.224 278 Q HN 0.591 nan 8.270 nan 0.000 0.422 279 E N 0.596 120.967 120.200 0.285 0.000 2.099 279 E HA 0.048 4.400 4.350 0.003 0.000 0.191 279 E C -0.309 176.451 176.600 0.266 0.000 0.962 279 E CA 0.535 57.093 56.400 0.262 0.000 0.826 279 E CB 0.426 30.262 29.700 0.225 0.000 0.788 279 E HN 0.359 nan 8.360 nan 0.000 0.461 280 T N 1.073 115.791 114.554 0.273 0.000 2.991 280 T HA 0.394 4.746 4.350 0.003 0.000 0.303 280 T C -1.517 173.323 174.700 0.233 0.000 1.015 280 T CA -0.876 61.281 62.100 0.095 0.000 1.007 280 T CB 0.875 69.740 68.868 -0.005 0.000 1.034 280 T HN 0.357 nan 8.240 nan 0.000 0.446 281 W N 2.164 123.500 121.300 0.059 0.000 2.703 281 W HA 0.877 5.539 4.660 0.003 0.000 0.359 281 W C -1.230 175.370 176.519 0.136 0.000 1.168 281 W CA -1.452 55.941 57.345 0.080 0.000 1.177 281 W CB 0.663 30.156 29.460 0.055 0.000 1.434 281 W HN 0.521 nan 8.180 nan 0.000 0.618 282 F N 1.994 122.056 119.950 0.185 0.000 2.539 282 F HA 0.634 5.163 4.527 0.003 0.000 0.318 282 F C -1.229 174.626 175.800 0.092 0.000 1.135 282 F CA -1.670 56.366 58.000 0.060 0.000 0.915 282 F CB 0.987 40.014 39.000 0.045 0.000 1.176 282 F HN 0.258 nan 8.300 nan 0.000 0.440 283 I N 8.441 128.642 120.570 -0.616 0.000 2.410 283 I HA 0.354 4.526 4.170 0.003 0.000 0.286 283 I C -2.332 173.372 176.117 -0.687 0.000 1.009 283 I CA -2.126 58.930 61.300 -0.407 0.000 1.111 283 I CB 1.997 39.893 38.000 -0.174 0.000 1.262 283 I HN 0.378 nan 8.210 nan 0.000 0.443 284 P HA 0.111 nan 4.420 nan 0.000 0.274 284 P C 0.185 177.404 177.300 -0.135 0.000 1.231 284 P CA -0.121 62.805 63.100 -0.290 0.000 0.790 284 P CB 0.726 32.433 31.700 0.013 0.000 0.951 285 G N 0.567 109.323 108.800 -0.074 0.000 2.265 285 G HA2 0.286 4.248 3.960 0.003 0.000 0.240 285 G HA3 0.286 4.248 3.960 0.003 0.000 0.240 285 G C 0.994 175.910 174.900 0.027 0.000 1.270 285 G CA 0.361 45.449 45.100 -0.020 0.000 0.901 285 G HN 0.911 nan 8.290 nan 0.000 0.507 286 G N -0.214 108.614 108.800 0.047 0.000 2.131 286 G HA2 0.292 4.254 3.960 0.003 0.000 0.223 286 G HA3 0.292 4.254 3.960 0.003 0.000 0.223 286 G C 0.290 175.321 174.900 0.219 0.000 0.990 286 G CA 0.643 45.839 45.100 0.159 0.000 0.671 286 G HN 2.111 nan 8.290 nan 0.000 0.521 287 A N -1.277 121.604 122.820 0.101 0.000 2.593 287 A HA 1.114 5.436 4.320 0.003 0.000 0.290 287 A C -0.089 177.522 177.584 0.046 0.000 1.126 287 A CA 0.234 52.325 52.037 0.090 0.000 0.695 287 A CB 1.255 20.283 19.000 0.047 0.000 1.290 287 A HN 2.085 nan 8.150 nan 0.000 0.414 288 A N -0.527 122.303 122.820 0.016 0.000 2.354 288 A HA 0.943 5.265 4.320 0.003 0.000 0.321 288 A C 0.154 177.749 177.584 0.019 0.000 1.125 288 A CA -0.094 51.965 52.037 0.036 0.000 0.799 288 A CB 1.522 20.525 19.000 0.005 0.000 1.293 288 A HN 2.203 nan 8.150 nan 0.000 0.452 289 G N -1.206 107.665 108.800 0.118 0.000 2.733 289 G HA2 0.819 4.781 3.960 0.003 0.000 0.288 289 G HA3 0.819 4.781 3.960 0.003 0.000 0.288 289 G C -0.922 174.113 174.900 0.226 0.000 1.373 289 G CA -0.064 45.128 45.100 0.154 0.000 0.895 289 G HN 1.784 nan 8.290 nan 0.000 0.479 290 A N -1.033 121.952 122.820 0.275 0.000 2.455 290 A HA 0.935 5.257 4.320 0.003 0.000 0.300 290 A C -0.452 177.333 177.584 0.335 0.000 1.040 290 A CA -0.011 52.231 52.037 0.341 0.000 0.697 290 A CB 1.643 20.866 19.000 0.371 0.000 1.265 290 A HN 2.164 nan 8.150 nan 0.000 0.407 291 A N 1.100 124.053 122.820 0.223 0.000 2.371 291 A HA 0.793 5.115 4.320 0.003 0.000 0.311 291 A C -1.386 176.313 177.584 0.193 0.000 1.068 291 A CA -0.396 51.629 52.037 -0.020 0.000 0.744 291 A CB 0.894 19.620 19.000 -0.456 0.000 1.239 291 A HN 1.463 nan 8.150 nan 0.000 0.435 292 F N 2.285 122.277 119.950 0.071 0.000 2.444 292 F HA 0.689 5.218 4.527 0.003 0.000 0.342 292 F C -1.291 174.597 175.800 0.147 0.000 1.121 292 F CA -0.561 57.543 58.000 0.173 0.000 0.997 292 F CB 1.399 40.569 39.000 0.283 0.000 1.130 292 F HN 0.591 nan 8.300 nan 0.000 0.454 293 Y N 3.635 123.786 120.300 -0.248 0.000 2.470 293 Y HA 0.449 5.001 4.550 0.004 0.000 0.341 293 Y C -1.011 174.667 175.900 -0.370 0.000 1.021 293 Y CA -1.033 56.901 58.100 -0.276 0.000 1.025 293 Y CB 1.982 40.149 38.460 -0.488 0.000 1.266 293 Y HN 0.530 nan 8.280 nan 0.000 0.448 294 T N 7.130 121.214 114.554 -0.783 0.000 2.743 294 T HA 0.374 4.726 4.350 0.003 0.000 0.292 294 T C -0.589 173.482 174.700 -1.048 0.000 0.972 294 T CA -0.226 61.500 62.100 -0.624 0.000 0.967 294 T CB -0.309 68.408 68.868 -0.252 0.000 0.926 294 T HN 0.361 nan 8.240 nan 0.000 0.459 295 F N 2.661 122.258 119.950 -0.588 0.000 2.529 295 F HA 0.144 4.673 4.527 0.003 0.000 0.365 295 F C 1.780 177.455 175.800 -0.207 0.000 1.102 295 F CA 0.143 57.915 58.000 -0.380 0.000 1.271 295 F CB 0.854 39.745 39.000 -0.182 0.000 1.120 295 F HN 0.474 nan 8.300 nan 0.000 0.579 296 Q N 1.087 120.938 119.800 0.085 0.000 2.322 296 Q HA 0.168 4.510 4.340 0.003 0.000 0.250 296 Q C -0.243 175.782 176.000 0.042 0.000 0.853 296 Q CA 0.392 56.212 55.803 0.029 0.000 0.951 296 Q CB 0.985 29.714 28.738 -0.014 0.000 1.114 296 Q HN 0.602 nan 8.270 nan 0.000 0.523 297 Q N 1.012 120.925 119.800 0.189 0.000 2.372 297 Q HA 0.471 4.813 4.340 0.003 0.000 0.273 297 Q C -2.473 173.739 176.000 0.352 0.000 1.078 297 Q CA -1.855 54.014 55.803 0.110 0.000 0.806 297 Q CB 2.820 31.526 28.738 -0.052 0.000 1.332 297 Q HN -0.004 nan 8.270 nan 0.000 0.435 298 P HA 0.530 nan 4.420 nan 0.000 0.276 298 P C -0.046 177.474 177.300 0.366 0.000 1.261 298 P CA 0.235 63.536 63.100 0.335 0.000 0.800 298 P CB 1.112 32.978 31.700 0.277 0.000 1.066 299 G N -0.128 108.841 108.800 0.281 0.000 2.343 299 G HA2 0.028 3.990 3.960 0.003 0.000 0.465 299 G HA3 0.028 3.990 3.960 0.003 0.000 0.465 299 G C -1.340 173.685 174.900 0.209 0.000 1.282 299 G CA -0.843 44.365 45.100 0.181 0.000 0.996 299 G HN 0.445 nan 8.290 nan 0.000 0.521 300 I N 0.874 121.501 120.570 0.095 0.000 2.371 300 I HA 0.420 4.592 4.170 0.003 0.000 0.290 300 I C -0.279 175.911 176.117 0.122 0.000 1.028 300 I CA -0.309 61.054 61.300 0.104 0.000 1.345 300 I CB 0.301 38.261 38.000 -0.067 0.000 1.407 300 I HN 0.383 nan 8.210 nan 0.000 0.501 301 Y N 3.768 124.176 120.300 0.180 0.000 2.528 301 Y HA 0.663 5.215 4.550 0.003 0.000 0.335 301 Y C 0.481 176.577 175.900 0.327 0.000 1.093 301 Y CA -0.974 57.287 58.100 0.268 0.000 1.134 301 Y CB 1.729 40.415 38.460 0.378 0.000 1.253 301 Y HN 0.627 nan 8.280 nan 0.000 0.478 302 A N 1.773 124.906 122.820 0.522 0.000 2.337 302 A HA 0.617 4.939 4.320 0.003 0.000 0.329 302 A C -2.111 175.817 177.584 0.574 0.000 1.146 302 A CA -0.604 51.788 52.037 0.592 0.000 0.800 302 A CB 0.504 19.825 19.000 0.534 0.000 1.220 302 A HN 0.700 nan 8.150 nan 0.000 0.472 303 Y N 2.557 123.099 120.300 0.403 0.000 2.328 303 Y HA 0.549 5.102 4.550 0.003 0.000 0.336 303 Y C -0.426 175.645 175.900 0.285 0.000 0.960 303 Y CA -0.655 57.639 58.100 0.323 0.000 1.134 303 Y CB 1.665 40.353 38.460 0.379 0.000 1.166 303 Y HN 0.913 nan 8.280 nan 0.000 0.464 304 V N 3.107 122.892 119.914 -0.215 0.000 3.130 304 V HA 0.558 4.680 4.120 0.003 0.000 0.310 304 V C -1.088 174.874 176.094 -0.221 0.000 1.158 304 V CA -1.197 61.017 62.300 -0.142 0.000 1.029 304 V CB 1.983 33.631 31.823 -0.292 0.000 1.057 304 V HN 0.838 nan 8.190 nan 0.000 0.436 305 N N 1.536 120.172 118.700 -0.107 0.000 2.420 305 N HA 0.124 4.866 4.740 0.003 0.000 0.262 305 N C 0.345 175.739 175.510 -0.193 0.000 1.144 305 N CA 0.113 53.077 53.050 -0.145 0.000 0.952 305 N CB 0.291 38.710 38.487 -0.114 0.000 1.081 305 N HN 0.961 nan 8.380 nan 0.000 0.480 306 H N 3.115 122.057 119.070 -0.213 0.000 2.607 306 H HA 0.044 4.602 4.556 0.003 0.000 0.288 306 H C -0.297 174.955 175.328 -0.128 0.000 1.058 306 H CA 0.030 55.964 56.048 -0.190 0.000 1.178 306 H CB -0.088 29.535 29.762 -0.231 0.000 1.340 306 H HN 0.521 nan 8.280 nan 0.000 0.591 307 N N 1.420 120.105 118.700 -0.024 0.000 2.402 307 N HA -0.018 4.724 4.740 0.003 0.000 0.252 307 N C 1.045 176.484 175.510 -0.119 0.000 1.118 307 N CA -0.142 52.889 53.050 -0.032 0.000 0.945 307 N CB 0.481 38.953 38.487 -0.026 0.000 1.147 307 N HN 0.335 nan 8.380 nan 0.000 0.495 308 L N 3.921 125.079 121.223 -0.108 0.000 2.291 308 L HA -0.052 4.290 4.340 0.003 0.000 0.214 308 L C 1.929 178.780 176.870 -0.032 0.000 1.120 308 L CA 0.613 55.387 54.840 -0.111 0.000 0.799 308 L CB -0.085 41.962 42.059 -0.019 0.000 0.925 308 L HN 0.580 nan 8.230 nan 0.000 0.446 309 I N -0.149 120.399 120.570 -0.036 0.000 2.202 309 I HA -0.259 3.913 4.170 0.003 0.000 0.242 309 I C 2.379 178.443 176.117 -0.089 0.000 1.091 309 I CA 1.378 62.658 61.300 -0.033 0.000 1.368 309 I CB -0.295 37.689 38.000 -0.028 0.000 1.058 309 I HN 0.251 nan 8.210 nan 0.000 0.410 310 E N 1.112 121.237 120.200 -0.126 0.000 2.077 310 E HA -0.214 4.138 4.350 0.003 0.000 0.193 310 E C 2.344 178.776 176.600 -0.280 0.000 0.989 310 E CA 1.318 57.612 56.400 -0.177 0.000 0.800 310 E CB -0.225 29.380 29.700 -0.158 0.000 0.746 310 E HN 0.533 nan 8.360 nan 0.000 0.452 311 A N 0.611 123.206 122.820 -0.375 0.000 1.855 311 A HA -0.121 4.201 4.320 0.003 0.000 0.215 311 A C 1.792 178.985 177.584 -0.651 0.000 1.191 311 A CA 1.244 52.885 52.037 -0.660 0.000 0.613 311 A CB -0.548 17.866 19.000 -0.977 0.000 0.829 311 A HN 0.227 nan 8.150 nan 0.000 0.442 312 F N -1.315 118.552 119.950 -0.140 0.000 2.717 312 F HA 0.161 4.690 4.527 0.003 0.000 0.295 312 F C 2.292 178.033 175.800 -0.097 0.000 1.117 312 F CA 0.254 58.190 58.000 -0.108 0.000 1.361 312 F CB 0.475 39.421 39.000 -0.090 0.000 1.112 312 F HN 0.120 nan 8.300 nan 0.000 0.594 313 E N 0.101 120.316 120.200 0.026 0.000 2.290 313 E HA 0.178 4.530 4.350 0.003 0.000 0.197 313 E C 1.945 178.493 176.600 -0.086 0.000 0.948 313 E CA 0.649 57.037 56.400 -0.020 0.000 0.895 313 E CB 0.325 30.011 29.700 -0.023 0.000 0.865 313 E HN 0.388 nan 8.360 nan 0.000 0.486 314 L N -0.998 120.145 121.223 -0.133 0.000 2.638 314 L HA 0.334 4.675 4.340 0.003 0.000 0.232 314 L C 1.277 178.036 176.870 -0.185 0.000 1.099 314 L CA 0.574 55.307 54.840 -0.178 0.000 0.883 314 L CB 0.595 42.550 42.059 -0.173 0.000 1.136 314 L HN 0.225 nan 8.230 nan 0.000 0.492 315 G N 0.210 108.878 108.800 -0.219 0.000 2.227 315 G HA2 -0.156 3.806 3.960 0.003 0.000 0.168 315 G HA3 -0.156 3.806 3.960 0.003 0.000 0.168 315 G C 0.394 175.023 174.900 -0.451 0.000 1.006 315 G CA -0.153 44.800 45.100 -0.244 0.000 0.684 315 G HN 0.279 nan 8.290 nan 0.000 0.489 316 A N 0.265 122.730 122.820 -0.592 0.000 3.126 316 A HA 0.866 5.188 4.320 0.003 0.000 0.268 316 A C 0.627 177.635 177.584 -0.960 0.000 1.605 316 A CA 1.044 52.440 52.037 -1.068 0.000 1.305 316 A CB -0.584 17.940 19.000 -0.794 0.000 1.160 316 A HN 2.019 nan 8.150 nan 0.000 0.609 317 A N 0.449 122.853 122.820 -0.692 0.000 2.437 317 A HA 0.812 5.134 4.320 0.003 0.000 0.293 317 A C -0.212 177.381 177.584 0.015 0.000 1.038 317 A CA 0.202 52.097 52.037 -0.236 0.000 0.708 317 A CB 0.994 19.793 19.000 -0.335 0.000 1.251 317 A HN 1.680 nan 8.150 nan 0.000 0.409 318 A N 1.677 124.664 122.820 0.280 0.000 2.387 318 A HA 0.924 5.246 4.320 0.003 0.000 0.298 318 A C -0.622 177.033 177.584 0.118 0.000 1.165 318 A CA -0.552 51.559 52.037 0.123 0.000 0.814 318 A CB 0.940 20.044 19.000 0.172 0.000 1.357 318 A HN 0.969 nan 8.150 nan 0.000 0.443 319 H N -1.452 117.638 119.070 0.032 0.000 2.679 319 H HA 0.595 5.153 4.556 0.003 0.000 0.367 319 H C -1.720 173.528 175.328 -0.132 0.000 1.162 319 H CA -0.428 55.669 56.048 0.082 0.000 1.181 319 H CB 1.955 31.767 29.762 0.083 0.000 1.693 319 H HN 0.502 nan 8.280 nan 0.000 0.538 320 F N 1.268 121.353 119.950 0.225 0.000 2.495 320 F HA 0.365 4.894 4.527 0.003 0.000 0.327 320 F C -0.093 175.762 175.800 0.091 0.000 1.103 320 F CA -0.807 57.224 58.000 0.052 0.000 0.949 320 F CB 1.607 40.584 39.000 -0.038 0.000 1.142 320 F HN 0.186 nan 8.300 nan 0.000 0.457 321 K N 3.316 123.821 120.400 0.175 0.000 2.339 321 K HA 0.612 4.934 4.320 0.003 0.000 0.264 321 K C -1.344 175.304 176.600 0.080 0.000 0.986 321 K CA -0.649 55.720 56.287 0.136 0.000 0.866 321 K CB 2.130 34.682 32.500 0.087 0.000 1.103 321 K HN 0.314 nan 8.250 nan 0.000 0.441 322 V N 2.880 122.852 119.914 0.097 0.000 2.448 322 V HA 0.231 4.353 4.120 0.003 0.000 0.295 322 V C 0.396 176.535 176.094 0.074 0.000 1.025 322 V CA -0.818 61.480 62.300 -0.003 0.000 0.859 322 V CB 1.584 33.361 31.823 -0.077 0.000 0.988 322 V HN 0.895 nan 8.190 nan 0.000 0.431 323 T N 1.498 116.078 114.554 0.044 0.000 2.881 323 T HA 0.893 5.245 4.350 0.003 0.000 0.278 323 T C 0.340 175.089 174.700 0.081 0.000 0.982 323 T CA 0.211 62.352 62.100 0.069 0.000 0.989 323 T CB 1.728 70.628 68.868 0.053 0.000 1.058 323 T HN 1.790 nan 8.240 nan 0.000 0.529 324 G N -0.045 108.810 108.800 0.092 0.000 2.331 324 G HA2 0.131 4.093 3.960 0.003 0.000 0.402 324 G HA3 0.131 4.093 3.960 0.003 0.000 0.402 324 G C -1.346 173.629 174.900 0.125 0.000 1.275 324 G CA -0.659 44.498 45.100 0.094 0.000 1.003 324 G HN 0.991 nan 8.290 nan 0.000 0.500 325 E N -0.104 120.166 120.200 0.117 0.000 2.197 325 E HA 0.347 4.699 4.350 0.003 0.000 0.281 325 E C -0.069 176.639 176.600 0.181 0.000 0.995 325 E CA -0.931 55.556 56.400 0.145 0.000 0.808 325 E CB 0.846 30.607 29.700 0.102 0.000 1.093 325 E HN 0.565 nan 8.360 nan 0.000 0.394 326 W N 4.942 126.274 121.300 0.053 0.000 2.223 326 W HA 0.022 4.683 4.660 0.002 0.000 0.334 326 W C -0.403 176.148 176.519 0.053 0.000 1.334 326 W CA 0.096 57.474 57.345 0.056 0.000 1.246 326 W CB 0.708 30.194 29.460 0.043 0.000 1.184 326 W HN 0.497 nan 8.180 nan 0.000 0.563 327 N N 4.649 122.918 118.700 -0.718 0.000 2.609 327 N HA 0.018 4.760 4.740 0.003 0.000 0.234 327 N C 0.420 175.653 175.510 -0.461 0.000 1.001 327 N CA -0.030 52.756 53.050 -0.440 0.000 0.926 327 N CB 0.382 38.657 38.487 -0.352 0.000 1.130 327 N HN 0.385 nan 8.380 nan 0.000 0.510 328 D N 1.322 121.701 120.400 -0.035 0.000 2.310 328 D HA -0.151 4.491 4.640 0.003 0.000 0.212 328 D C 0.763 177.109 176.300 0.075 0.000 0.965 328 D CA 0.733 54.836 54.000 0.172 0.000 0.879 328 D CB 0.489 41.432 40.800 0.238 0.000 0.921 328 D HN 0.621 nan 8.370 nan 0.000 0.510 329 D N 0.762 121.163 120.400 0.002 0.000 2.097 329 D HA -0.091 4.551 4.640 0.003 0.000 0.197 329 D C 2.330 178.624 176.300 -0.011 0.000 0.984 329 D CA 0.661 54.662 54.000 0.001 0.000 0.826 329 D CB -0.148 40.645 40.800 -0.013 0.000 0.973 329 D HN 0.139 nan 8.370 nan 0.000 0.460 330 L N -1.081 120.102 121.223 -0.068 0.000 2.083 330 L HA 0.010 4.352 4.340 0.003 0.000 0.209 330 L C 1.264 178.128 176.870 -0.010 0.000 1.083 330 L CA 0.600 55.403 54.840 -0.063 0.000 0.752 330 L CB -0.131 41.850 42.059 -0.130 0.000 0.899 330 L HN 0.195 nan 8.230 nan 0.000 0.433 331 M N -1.425 118.183 119.600 0.014 0.000 2.365 331 M HA 0.313 4.795 4.480 0.003 0.000 0.288 331 M C -1.430 175.095 176.300 0.375 0.000 1.152 331 M CA -0.120 55.294 55.300 0.189 0.000 0.948 331 M CB 2.425 35.189 32.600 0.272 0.000 1.729 331 M HN -0.279 nan 8.290 nan 0.000 0.487 332 T N 1.583 116.306 114.554 0.281 0.000 2.956 332 T HA 0.374 4.726 4.350 0.003 0.000 0.312 332 T C -1.423 173.361 174.700 0.140 0.000 1.151 332 T CA -0.360 61.895 62.100 0.258 0.000 1.024 332 T CB 1.840 70.826 68.868 0.198 0.000 1.140 332 T HN 0.657 nan 8.240 nan 0.000 0.473 333 S N 3.193 118.939 115.700 0.076 0.000 2.414 333 S HA 0.245 4.717 4.470 0.003 0.000 0.290 333 S C 1.384 176.001 174.600 0.027 0.000 1.160 333 S CA -0.609 57.607 58.200 0.028 0.000 1.069 333 S CB -0.111 63.073 63.200 -0.026 0.000 1.012 333 S HN 0.539 nan 8.310 nan 0.000 0.510 334 V N 5.248 125.182 119.914 0.034 0.000 2.453 334 V HA 0.129 4.251 4.120 0.003 0.000 0.247 334 V C 0.565 176.668 176.094 0.015 0.000 1.048 334 V CA 0.945 63.262 62.300 0.029 0.000 1.049 334 V CB -0.355 31.487 31.823 0.032 0.000 0.672 334 V HN 0.734 nan 8.190 nan 0.000 0.457 335 L N 0.230 121.459 121.223 0.010 0.000 2.491 335 L HA 0.767 5.109 4.340 0.003 0.000 0.267 335 L C -0.071 176.796 176.870 -0.005 0.000 0.971 335 L CA -0.487 54.354 54.840 0.002 0.000 0.857 335 L CB 1.015 43.076 42.059 0.004 0.000 1.226 335 L HN 0.028 nan 8.230 nan 0.000 0.408 336 A N 5.542 128.354 122.820 -0.013 0.000 2.466 336 A HA 0.576 4.898 4.320 0.003 0.000 0.238 336 A C -2.177 175.396 177.584 -0.018 0.000 1.074 336 A CA -0.846 51.178 52.037 -0.022 0.000 0.774 336 A CB -0.758 18.223 19.000 -0.032 0.000 1.015 336 A HN 0.668 nan 8.150 nan 0.000 0.498 337 P HA 0.083 nan 4.420 nan 0.000 0.256 337 P C -0.502 176.788 177.300 -0.017 0.000 1.173 337 P CA 0.885 63.975 63.100 -0.018 0.000 0.768 337 P CB 0.143 31.830 31.700 -0.023 0.000 0.758 338 S N 1.622 117.314 115.700 -0.013 0.000 2.541 338 S HA 0.721 5.193 4.470 0.003 0.000 0.271 338 S C 0.303 174.897 174.600 -0.009 0.000 1.133 338 S CA -0.752 57.442 58.200 -0.011 0.000 0.876 338 S CB 1.476 64.670 63.200 -0.010 0.000 1.105 338 S HN 0.463 nan 8.310 nan 0.000 0.470 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 339 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925