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 3c7d_1_B DATA FIRST_RESID 2 DATA SEQUENCE TVKVCVCGGG NGAHTLSGLA ASRDGVEVRV LTLFADEAER WTKALGADEL DATA SEQUENCE TVIVNEKDGT QTEVKSRPKV ITKDPEIAIS GADVVILTVP AFAHEGYFQA DATA SEQUENCE MAPYVQDSAL IVGLPSQAGF EFQCRDILGD KAAAVSMMSF ETLPWACRIK DATA SEQUENCE EFGRKVEVLG TKSVLAASLI KGTAKTVDPL STLQMLHGAE PVFRLAKHFL DATA SEQUENCE EMLIMSYSFV HPAILFGRWG SWDGKPVPEA PLFYQGIDQA TADMLTACSN DATA SEQUENCE ECKDVANAIM AACPGNDLSD VKDIYQWYLX XXXXXXXXXH DLYHAITTNK DATA SEQUENCE SYKGLVHPVK AVDGGVAPDF GNRYLTEDIP MGMIVFKGVA IAAGVAIPSN DATA SEQUENCE DKLIMWAQEK IGKEYLVDGA LTGKDVATTR CPQRYGFNTL DAILTGKKHH DATA SEQUENCE HHH 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.701 174.700 0.002 0.000 1.109 2 T CA 0.000 62.100 62.100 -0.001 0.000 1.349 2 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 3 V N 3.396 123.312 119.914 0.003 0.000 2.294 3 V HA 0.346 4.467 4.120 0.001 0.000 0.272 3 V C 0.251 176.345 176.094 0.000 0.000 1.027 3 V CA -0.743 61.561 62.300 0.006 0.000 0.823 3 V CB 0.740 32.571 31.823 0.014 0.000 1.030 3 V HN 0.684 nan 8.190 nan 0.000 0.457 4 K N 3.777 124.176 120.400 -0.001 0.000 2.316 4 K HA 0.563 4.883 4.320 0.001 0.000 0.289 4 K C -0.761 175.834 176.600 -0.007 0.000 1.070 4 K CA -0.257 56.025 56.287 -0.009 0.000 0.928 4 K CB 1.537 34.032 32.500 -0.008 0.000 1.039 4 K HN 0.451 nan 8.250 nan 0.000 0.480 5 V N 3.246 123.149 119.914 -0.018 0.000 2.540 5 V HA 0.210 4.330 4.120 0.001 0.000 0.302 5 V C -0.598 175.475 176.094 -0.035 0.000 1.035 5 V CA -1.039 61.251 62.300 -0.018 0.000 0.873 5 V CB 1.720 33.532 31.823 -0.018 0.000 0.992 5 V HN 0.893 nan 8.190 nan 0.000 0.428 6 C N 6.083 125.366 119.300 -0.028 0.000 2.281 6 C HA 0.760 5.220 4.460 0.001 0.000 0.325 6 C C -0.126 174.832 174.990 -0.053 0.000 1.282 6 C CA -0.247 58.746 59.018 -0.042 0.000 1.640 6 C CB 0.297 28.025 27.740 -0.021 0.000 2.288 6 C HN 0.712 nan 8.230 nan 0.000 0.507 7 V N 6.675 126.542 119.914 -0.078 0.000 2.370 7 V HA 0.319 4.439 4.120 0.001 0.000 0.279 7 V C 0.216 176.247 176.094 -0.105 0.000 1.029 7 V CA -0.348 61.901 62.300 -0.085 0.000 0.870 7 V CB 0.821 32.596 31.823 -0.081 0.000 0.984 7 V HN 1.022 nan 8.190 nan 0.000 0.451 8 C N 4.733 123.931 119.300 -0.170 0.000 2.307 8 C HA 0.922 5.382 4.460 0.001 0.000 0.340 8 C C 0.888 175.656 174.990 -0.370 0.000 1.275 8 C CA 0.212 59.019 59.018 -0.352 0.000 1.811 8 C CB -0.313 27.022 27.740 -0.675 0.000 2.372 8 C HN 1.318 nan 8.230 nan 0.000 0.531 9 G N 2.140 110.828 108.800 -0.188 0.000 2.381 9 G HA2 0.404 4.364 3.960 0.001 0.000 0.672 9 G HA3 0.404 4.364 3.960 0.001 0.000 0.672 9 G C -0.015 175.039 174.900 0.257 0.000 1.324 9 G CA -0.062 45.051 45.100 0.022 0.000 0.975 9 G HN 1.247 nan 8.290 nan 0.000 0.593 10 G N -0.902 108.084 108.800 0.309 0.000 4.000 10 G HA2 0.671 4.631 3.960 0.001 0.000 0.260 10 G HA3 0.671 4.631 3.960 0.001 0.000 0.260 10 G C 0.780 175.841 174.900 0.268 0.000 1.047 10 G CA 1.337 46.672 45.100 0.391 0.000 0.860 10 G HN 1.571 nan 8.290 nan 0.000 0.464 11 G N 0.673 109.605 108.800 0.220 0.000 2.504 11 G HA2 0.223 4.184 3.960 0.001 0.000 0.257 11 G HA3 0.223 4.184 3.960 0.001 0.000 0.257 11 G C 0.961 175.938 174.900 0.128 0.000 1.451 11 G CA -0.059 45.129 45.100 0.146 0.000 1.059 11 G HN 0.051 nan 8.290 nan 0.000 0.550 12 N N 0.453 119.178 118.700 0.042 0.000 2.058 12 N HA -0.138 4.603 4.740 0.001 0.000 0.191 12 N C 2.330 177.891 175.510 0.086 0.000 1.037 12 N CA 1.607 54.659 53.050 0.004 0.000 0.848 12 N CB -0.822 37.671 38.487 0.010 0.000 1.021 12 N HN 0.493 nan 8.380 nan 0.000 0.422 13 G N 0.901 109.793 108.800 0.153 0.000 2.418 13 G HA2 -0.163 3.797 3.960 0.001 0.000 0.217 13 G HA3 -0.163 3.797 3.960 0.001 0.000 0.217 13 G C 1.709 176.738 174.900 0.214 0.000 1.158 13 G CA 1.249 46.504 45.100 0.259 0.000 0.771 13 G HN 0.461 nan 8.290 nan 0.000 0.545 14 A N 0.431 123.362 122.820 0.185 0.000 1.933 14 A HA -0.069 4.252 4.320 0.001 0.000 0.218 14 A C 2.113 179.829 177.584 0.219 0.000 1.175 14 A CA 2.047 54.196 52.037 0.188 0.000 0.628 14 A CB -0.675 18.459 19.000 0.224 0.000 0.814 14 A HN 0.470 nan 8.150 nan 0.000 0.444 15 H N -0.447 118.679 119.070 0.093 0.000 2.321 15 H HA -0.063 4.494 4.556 0.000 0.000 0.300 15 H C 2.412 177.705 175.328 -0.057 0.000 1.087 15 H CA 2.191 58.262 56.048 0.038 0.000 1.319 15 H CB -0.357 29.288 29.762 -0.194 0.000 1.379 15 H HN 0.474 nan 8.280 nan 0.000 0.501 16 T N 0.819 115.334 114.554 -0.066 0.000 2.701 16 T HA -0.141 4.209 4.350 0.001 0.000 0.263 16 T C 2.054 176.507 174.700 -0.413 0.000 1.040 16 T CA 1.214 63.071 62.100 -0.406 0.000 1.147 16 T CB -0.463 67.891 68.868 -0.858 0.000 0.865 16 T HN 0.083 nan 8.240 nan 0.000 0.426 17 L N 1.442 122.548 121.223 -0.196 0.000 1.994 17 L HA -0.072 4.268 4.340 0.001 0.000 0.208 17 L C 2.540 179.369 176.870 -0.069 0.000 1.071 17 L CA 1.760 56.588 54.840 -0.020 0.000 0.745 17 L CB -1.065 41.085 42.059 0.151 0.000 0.892 17 L HN 0.129 nan 8.230 nan 0.000 0.431 18 S N -0.094 115.580 115.700 -0.044 0.000 2.365 18 S HA -0.190 4.281 4.470 0.001 0.000 0.225 18 S C 1.916 176.470 174.600 -0.077 0.000 1.039 18 S CA 1.308 59.464 58.200 -0.073 0.000 1.033 18 S CB -1.266 61.883 63.200 -0.085 0.000 0.887 18 S HN 0.718 nan 8.310 nan 0.000 0.447 19 G N 1.474 110.233 108.800 -0.068 0.000 2.421 19 G HA2 -0.130 3.831 3.960 0.001 0.000 0.216 19 G HA3 -0.130 3.831 3.960 0.001 0.000 0.216 19 G C 1.339 176.180 174.900 -0.099 0.000 1.171 19 G CA 0.685 45.739 45.100 -0.077 0.000 0.775 19 G HN 0.440 nan 8.290 nan 0.000 0.543 20 L N 0.450 121.588 121.223 -0.141 0.000 2.156 20 L HA 0.054 4.395 4.340 0.001 0.000 0.208 20 L C 3.326 180.149 176.870 -0.079 0.000 1.095 20 L CA 0.829 55.598 54.840 -0.118 0.000 0.770 20 L CB -0.286 41.685 42.059 -0.147 0.000 0.914 20 L HN 0.329 nan 8.230 nan 0.000 0.439 21 A N -0.016 122.753 122.820 -0.085 0.000 1.898 21 A HA 0.003 4.323 4.320 0.001 0.000 0.214 21 A C 2.445 179.998 177.584 -0.051 0.000 1.183 21 A CA 1.253 53.251 52.037 -0.064 0.000 0.622 21 A CB -0.505 18.454 19.000 -0.068 0.000 0.824 21 A HN 0.337 nan 8.150 nan 0.000 0.444 22 A N 0.334 123.118 122.820 -0.061 0.000 2.119 22 A HA 0.018 4.339 4.320 0.001 0.000 0.217 22 A C 2.315 179.873 177.584 -0.043 0.000 1.153 22 A CA 1.808 53.811 52.037 -0.056 0.000 0.692 22 A CB -0.714 18.244 19.000 -0.071 0.000 0.799 22 A HN 0.911 nan 8.150 nan 0.000 0.458 23 S N -0.338 115.337 115.700 -0.041 0.000 2.489 23 S HA 0.037 4.507 4.470 0.001 0.000 0.228 23 S C 0.885 175.473 174.600 -0.021 0.000 0.995 23 S CA -0.256 57.926 58.200 -0.031 0.000 0.934 23 S CB -0.148 63.032 63.200 -0.034 0.000 0.771 23 S HN 0.411 nan 8.310 nan 0.000 0.522 24 R N 2.720 123.210 120.500 -0.017 0.000 2.491 24 R HA 0.316 4.656 4.340 0.001 0.000 0.283 24 R C -0.643 175.653 176.300 -0.006 0.000 1.072 24 R CA -0.400 55.696 56.100 -0.006 0.000 1.048 24 R CB -0.365 29.937 30.300 0.003 0.000 0.983 24 R HN 0.333 nan 8.270 nan 0.000 0.450 25 D N 0.520 120.919 120.400 -0.002 0.000 2.458 25 D HA 0.184 4.825 4.640 0.001 0.000 0.243 25 D C 1.184 177.483 176.300 -0.001 0.000 1.146 25 D CA 1.783 55.781 54.000 -0.003 0.000 0.877 25 D CB 0.416 41.216 40.800 -0.000 0.000 1.176 25 D HN 0.692 nan 8.370 nan 0.000 0.461 26 G N 2.088 110.886 108.800 -0.004 0.000 2.175 26 G HA2 -0.210 3.751 3.960 0.001 0.000 0.244 26 G HA3 -0.210 3.751 3.960 0.001 0.000 0.244 26 G C 0.149 175.046 174.900 -0.005 0.000 0.982 26 G CA 0.221 45.319 45.100 -0.003 0.000 0.641 26 G HN 0.594 nan 8.290 nan 0.000 0.527 27 V N 0.873 120.782 119.914 -0.008 0.000 2.439 27 V HA 0.598 4.718 4.120 0.001 0.000 0.282 27 V C 0.324 176.404 176.094 -0.023 0.000 1.039 27 V CA -0.445 61.848 62.300 -0.012 0.000 0.913 27 V CB 1.825 33.642 31.823 -0.011 0.000 0.983 27 V HN 0.391 nan 8.190 nan 0.000 0.460 28 E N 3.704 123.889 120.200 -0.026 0.000 2.113 28 E HA 0.536 4.886 4.350 0.001 0.000 0.273 28 E C -1.508 175.063 176.600 -0.049 0.000 0.924 28 E CA -0.470 55.907 56.400 -0.038 0.000 0.764 28 E CB 1.709 31.389 29.700 -0.033 0.000 1.104 28 E HN 0.507 nan 8.360 nan 0.000 0.406 29 V N 5.435 125.308 119.914 -0.068 0.000 2.398 29 V HA 0.453 4.573 4.120 0.001 0.000 0.286 29 V C -0.024 176.001 176.094 -0.115 0.000 1.026 29 V CA -0.648 61.600 62.300 -0.088 0.000 0.868 29 V CB 1.374 33.136 31.823 -0.100 0.000 0.982 29 V HN 0.671 nan 8.190 nan 0.000 0.443 30 R N 3.036 123.469 120.500 -0.112 0.000 2.494 30 R HA 0.688 5.029 4.340 0.001 0.000 0.305 30 R C -1.266 174.938 176.300 -0.160 0.000 0.959 30 R CA -0.631 55.388 56.100 -0.134 0.000 0.864 30 R CB 2.286 32.528 30.300 -0.097 0.000 1.159 30 R HN 0.546 nan 8.270 nan 0.000 0.446 31 V N 4.882 124.655 119.914 -0.236 0.000 2.383 31 V HA 0.267 4.387 4.120 0.001 0.000 0.275 31 V C -0.543 175.458 176.094 -0.154 0.000 1.036 31 V CA -0.714 61.424 62.300 -0.269 0.000 0.889 31 V CB 1.281 32.758 31.823 -0.578 0.000 0.985 31 V HN 0.476 nan 8.190 nan 0.000 0.459 32 L N 5.254 126.450 121.223 -0.046 0.000 2.287 32 L HA 0.786 5.127 4.340 0.001 0.000 0.287 32 L C -0.079 176.933 176.870 0.236 0.000 1.022 32 L CA 0.559 55.446 54.840 0.079 0.000 0.814 32 L CB 1.782 43.916 42.059 0.126 0.000 1.217 32 L HN 0.752 nan 8.230 nan 0.000 0.420 33 T N 5.382 120.089 114.554 0.254 0.000 2.928 33 T HA 0.468 4.818 4.350 0.001 0.000 0.296 33 T C 0.375 175.216 174.700 0.235 0.000 1.000 33 T CA -0.461 61.869 62.100 0.384 0.000 0.989 33 T CB 0.698 69.803 68.868 0.396 0.000 1.005 33 T HN 0.605 nan 8.240 nan 0.000 0.442 34 L N 4.161 125.462 121.223 0.129 0.000 2.640 34 L HA 0.478 4.818 4.340 0.001 0.000 0.230 34 L C 0.389 177.340 176.870 0.136 0.000 1.123 34 L CA -0.384 54.455 54.840 -0.003 0.000 0.900 34 L CB 0.022 41.921 42.059 -0.267 0.000 1.146 34 L HN 0.537 nan 8.230 nan 0.000 0.484 35 F N 2.611 122.602 119.950 0.068 0.000 2.512 35 F HA 0.455 4.983 4.527 0.001 0.000 0.350 35 F C 1.211 177.065 175.800 0.090 0.000 1.212 35 F CA -0.349 57.708 58.000 0.095 0.000 1.099 35 F CB -0.635 38.457 39.000 0.153 0.000 1.238 35 F HN 0.199 nan 8.300 nan 0.000 0.600 36 A N 4.564 127.342 122.820 -0.069 0.000 5.123 36 A HA -0.350 3.971 4.320 0.001 0.000 0.337 36 A C 1.050 178.584 177.584 -0.085 0.000 1.775 36 A CA 2.009 53.946 52.037 -0.167 0.000 0.704 36 A CB -1.662 17.101 19.000 -0.396 0.000 1.426 36 A HN 0.650 nan 8.150 nan 0.000 0.391 37 D N -0.568 119.764 120.400 -0.113 0.000 2.804 37 D HA 0.288 4.929 4.640 0.001 0.000 0.308 37 D C 0.982 177.299 176.300 0.028 0.000 1.371 37 D CA 0.444 54.429 54.000 -0.025 0.000 0.823 37 D CB 0.436 41.218 40.800 -0.029 0.000 1.126 37 D HN 0.654 nan 8.370 nan 0.000 0.467 38 E N 1.113 121.351 120.200 0.063 0.000 2.160 38 E HA -0.186 4.164 4.350 0.001 0.000 0.195 38 E C 1.913 178.737 176.600 0.374 0.000 0.991 38 E CA 0.954 57.493 56.400 0.231 0.000 0.810 38 E CB 0.320 30.228 29.700 0.347 0.000 0.742 38 E HN 0.250 nan 8.360 nan 0.000 0.466 39 A N 0.896 123.878 122.820 0.270 0.000 1.877 39 A HA -0.232 4.088 4.320 0.001 0.000 0.216 39 A C 2.012 179.715 177.584 0.198 0.000 1.186 39 A CA 1.691 53.863 52.037 0.225 0.000 0.620 39 A CB -0.525 18.538 19.000 0.105 0.000 0.822 39 A HN 0.337 nan 8.150 nan 0.000 0.443 40 E N -0.751 119.534 120.200 0.140 0.000 2.153 40 E HA -0.173 4.177 4.350 0.001 0.000 0.194 40 E C 2.228 178.921 176.600 0.154 0.000 0.988 40 E CA 0.843 57.309 56.400 0.109 0.000 0.811 40 E CB 0.037 29.773 29.700 0.060 0.000 0.746 40 E HN 0.340 nan 8.360 nan 0.000 0.466 41 R N -0.134 120.484 120.500 0.197 0.000 2.090 41 R HA -0.119 4.221 4.340 0.001 0.000 0.228 41 R C 1.991 178.562 176.300 0.453 0.000 1.110 41 R CA 0.810 57.047 56.100 0.229 0.000 0.973 41 R CB -0.799 29.564 30.300 0.105 0.000 0.869 41 R HN 0.420 nan 8.270 nan 0.000 0.440 42 W N 2.310 123.809 121.300 0.332 0.000 2.354 42 W HA -0.129 4.531 4.660 0.000 0.000 0.315 42 W C 1.674 178.242 176.519 0.082 0.000 1.206 42 W CA 1.799 59.264 57.345 0.200 0.000 1.290 42 W CB -0.796 28.674 29.460 0.017 0.000 1.152 42 W HN 0.056 nan 8.180 nan 0.000 0.489 43 T N 0.812 115.569 114.554 0.339 0.000 2.684 43 T HA -0.233 4.117 4.350 0.001 0.000 0.267 43 T C 1.972 176.764 174.700 0.155 0.000 1.036 43 T CA 1.779 63.975 62.100 0.160 0.000 1.148 43 T CB -0.451 68.456 68.868 0.066 0.000 0.863 43 T HN -0.036 nan 8.240 nan 0.000 0.436 44 K N 1.249 121.742 120.400 0.155 0.000 2.097 44 K HA 0.034 4.355 4.320 0.001 0.000 0.206 44 K C 2.485 179.162 176.600 0.129 0.000 1.049 44 K CA 1.303 57.660 56.287 0.116 0.000 0.933 44 K CB -0.446 32.112 32.500 0.095 0.000 0.717 44 K HN 0.348 nan 8.250 nan 0.000 0.442 45 A N 0.996 123.929 122.820 0.189 0.000 1.929 45 A HA -0.126 4.194 4.320 0.001 0.000 0.216 45 A C 2.092 179.766 177.584 0.149 0.000 1.176 45 A CA 0.978 53.123 52.037 0.180 0.000 0.628 45 A CB -0.399 18.762 19.000 0.268 0.000 0.816 45 A HN 0.302 nan 8.150 nan 0.000 0.444 46 L N -1.078 120.257 121.223 0.187 0.000 2.072 46 L HA 0.218 4.559 4.340 0.001 0.000 0.205 46 L C 1.722 178.646 176.870 0.090 0.000 1.079 46 L CA 1.948 56.878 54.840 0.150 0.000 0.752 46 L CB -0.885 41.290 42.059 0.193 0.000 0.906 46 L HN 0.734 nan 8.230 nan 0.000 0.436 47 G N -0.891 107.958 108.800 0.081 0.000 2.561 47 G HA2 -0.389 3.572 3.960 0.001 0.000 0.289 47 G HA3 -0.389 3.572 3.960 0.001 0.000 0.289 47 G C 0.791 175.711 174.900 0.034 0.000 1.169 47 G CA 0.615 45.745 45.100 0.051 0.000 0.980 47 G HN 1.035 nan 8.290 nan 0.000 0.550 48 A N 0.008 122.843 122.820 0.025 0.000 2.348 48 A HA 0.438 4.759 4.320 0.001 0.000 0.224 48 A C 0.849 178.441 177.584 0.013 0.000 1.227 48 A CA 1.210 53.256 52.037 0.013 0.000 0.885 48 A CB -0.030 18.975 19.000 0.009 0.000 0.933 48 A HN 0.602 nan 8.150 nan 0.000 0.506 49 D N 0.756 121.169 120.400 0.021 0.000 2.398 49 D HA 0.215 4.856 4.640 0.001 0.000 0.247 49 D C -0.137 176.174 176.300 0.019 0.000 1.227 49 D CA 0.144 54.156 54.000 0.019 0.000 0.980 49 D CB 0.511 41.327 40.800 0.026 0.000 1.106 49 D HN 0.358 nan 8.370 nan 0.000 0.493 50 E N -0.033 120.175 120.200 0.013 0.000 2.242 50 E HA 0.282 4.632 4.350 0.001 0.000 0.275 50 E C -0.461 176.151 176.600 0.021 0.000 1.002 50 E CA -0.890 55.516 56.400 0.009 0.000 0.841 50 E CB 1.818 31.517 29.700 -0.002 0.000 1.109 50 E HN 0.121 nan 8.360 nan 0.000 0.394 51 L N 2.056 123.295 121.223 0.027 0.000 2.416 51 L HA 0.144 4.484 4.340 0.001 0.000 0.272 51 L C -0.518 176.358 176.870 0.011 0.000 1.161 51 L CA 0.678 55.545 54.840 0.045 0.000 0.845 51 L CB 0.867 42.969 42.059 0.072 0.000 1.119 51 L HN 0.420 nan 8.230 nan 0.000 0.464 52 T N 4.333 118.890 114.554 0.005 0.000 2.807 52 T HA 0.610 4.960 4.350 0.001 0.000 0.279 52 T C -0.743 173.931 174.700 -0.043 0.000 0.993 52 T CA -0.521 61.567 62.100 -0.021 0.000 0.970 52 T CB 1.522 70.379 68.868 -0.019 0.000 0.950 52 T HN 0.328 nan 8.240 nan 0.000 0.441 53 V N 4.174 124.049 119.914 -0.066 0.000 2.407 53 V HA 0.457 4.577 4.120 0.001 0.000 0.291 53 V C -0.537 175.502 176.094 -0.091 0.000 1.018 53 V CA -0.828 61.409 62.300 -0.105 0.000 0.842 53 V CB 1.192 32.921 31.823 -0.158 0.000 0.996 53 V HN 0.787 nan 8.190 nan 0.000 0.426 54 I N 5.661 126.179 120.570 -0.087 0.000 2.312 54 I HA 0.392 4.563 4.170 0.001 0.000 0.290 54 I C -0.150 175.926 176.117 -0.068 0.000 1.008 54 I CA -0.126 61.135 61.300 -0.064 0.000 1.226 54 I CB 1.603 39.574 38.000 -0.048 0.000 1.371 54 I HN 0.300 nan 8.210 nan 0.000 0.468 55 V N 6.340 126.221 119.914 -0.055 0.000 2.384 55 V HA 0.362 4.483 4.120 0.001 0.000 0.287 55 V C 0.026 176.111 176.094 -0.014 0.000 1.020 55 V CA -0.899 61.377 62.300 -0.040 0.000 0.850 55 V CB 1.319 33.120 31.823 -0.037 0.000 0.987 55 V HN 0.599 nan 8.190 nan 0.000 0.436 56 N N 4.061 122.760 118.700 -0.001 0.000 2.411 56 N HA 0.182 4.923 4.740 0.001 0.000 0.259 56 N C 0.783 176.303 175.510 0.017 0.000 1.103 56 N CA -0.284 52.770 53.050 0.007 0.000 0.954 56 N CB 1.910 40.404 38.487 0.011 0.000 1.085 56 N HN 0.618 nan 8.380 nan 0.000 0.485 57 E N 1.219 121.426 120.200 0.011 0.000 2.358 57 E HA -0.122 4.229 4.350 0.001 0.000 0.195 57 E C 0.088 176.696 176.600 0.014 0.000 1.010 57 E CA 0.273 56.681 56.400 0.014 0.000 0.856 57 E CB 0.076 29.780 29.700 0.007 0.000 0.795 57 E HN 0.538 nan 8.360 nan 0.000 0.504 58 K N 1.837 122.244 120.400 0.011 0.000 3.898 58 K HA -0.166 4.154 4.320 0.001 0.000 0.282 58 K C -1.937 174.663 176.600 0.000 0.000 1.014 58 K CA 0.586 56.877 56.287 0.007 0.000 0.848 58 K CB -1.479 31.028 32.500 0.011 0.000 1.469 58 K HN -0.013 nan 8.250 nan 0.000 0.446 59 D N 0.460 120.859 120.400 -0.002 0.000 2.549 59 D HA 0.530 5.171 4.640 0.001 0.000 0.251 59 D C 0.449 176.749 176.300 -0.001 0.000 1.153 59 D CA -0.049 53.951 54.000 -0.000 0.000 0.861 59 D CB 1.828 42.628 40.800 -0.001 0.000 1.207 59 D HN 0.344 nan 8.370 nan 0.000 0.543 60 G N 1.822 110.622 108.800 0.000 0.000 4.921 60 G HA2 0.346 4.307 3.960 0.001 0.000 0.248 60 G HA3 0.346 4.307 3.960 0.001 0.000 0.248 60 G C 0.640 175.539 174.900 -0.002 0.000 1.026 60 G CA -0.143 44.957 45.100 -0.001 0.000 0.825 60 G HN 0.526 nan 8.290 nan 0.000 0.538 61 T N -0.174 114.379 114.554 -0.001 0.000 14.015 61 T HA -0.320 4.030 4.350 0.001 0.000 0.419 61 T C 0.536 175.234 174.700 -0.003 0.000 1.441 61 T CA 1.383 63.482 62.100 -0.002 0.000 2.337 61 T CB -0.818 68.048 68.868 -0.003 0.000 2.767 61 T HN 0.552 nan 8.240 nan 0.000 0.341 62 Q N 0.506 120.302 119.800 -0.006 0.000 2.528 62 Q HA 0.691 5.032 4.340 0.001 0.000 0.289 62 Q C -1.377 174.616 176.000 -0.012 0.000 1.091 62 Q CA -0.801 54.996 55.803 -0.010 0.000 0.797 62 Q CB 2.637 31.367 28.738 -0.012 0.000 1.466 62 Q HN 0.692 nan 8.270 nan 0.000 0.436 63 T N 0.853 115.397 114.554 -0.017 0.000 3.032 63 T HA 0.241 4.592 4.350 0.001 0.000 0.312 63 T C -1.410 173.274 174.700 -0.026 0.000 1.078 63 T CA -0.689 61.399 62.100 -0.019 0.000 1.028 63 T CB 1.643 70.501 68.868 -0.017 0.000 1.091 63 T HN 0.469 nan 8.240 nan 0.000 0.457 64 E N 2.292 122.478 120.200 -0.023 0.000 2.089 64 E HA 0.484 4.834 4.350 0.001 0.000 0.284 64 E C -1.087 175.496 176.600 -0.029 0.000 1.023 64 E CA -0.425 55.960 56.400 -0.026 0.000 0.819 64 E CB 0.489 30.177 29.700 -0.020 0.000 1.076 64 E HN 0.361 nan 8.360 nan 0.000 0.396 65 V N 6.169 126.059 119.914 -0.039 0.000 2.357 65 V HA 0.366 4.487 4.120 0.001 0.000 0.284 65 V C -0.218 175.853 176.094 -0.038 0.000 1.018 65 V CA -0.744 61.532 62.300 -0.041 0.000 0.841 65 V CB 1.372 33.161 31.823 -0.057 0.000 0.991 65 V HN 0.599 nan 8.190 nan 0.000 0.437 66 K N 3.610 123.993 120.400 -0.029 0.000 2.358 66 K HA 0.769 5.089 4.320 0.001 0.000 0.260 66 K C -0.512 176.074 176.600 -0.024 0.000 0.956 66 K CA -0.302 55.971 56.287 -0.023 0.000 0.834 66 K CB 2.123 34.613 32.500 -0.017 0.000 1.102 66 K HN 0.862 nan 8.250 nan 0.000 0.431 67 S N 2.545 118.230 115.700 -0.025 0.000 2.588 67 S HA 0.536 5.006 4.470 0.001 0.000 0.269 67 S C -1.122 173.459 174.600 -0.031 0.000 1.157 67 S CA -1.140 57.042 58.200 -0.030 0.000 0.824 67 S CB 1.980 65.157 63.200 -0.039 0.000 1.126 67 S HN 0.574 nan 8.310 nan 0.000 0.464 68 R N 1.016 121.491 120.500 -0.041 0.000 2.476 68 R HA 0.568 4.909 4.340 0.001 0.000 0.305 68 R C -2.883 173.370 176.300 -0.080 0.000 0.965 68 R CA -1.847 54.221 56.100 -0.053 0.000 0.867 68 R CB 1.708 31.983 30.300 -0.042 0.000 1.176 68 R HN 0.503 nan 8.270 nan 0.000 0.447 69 P HA 0.020 nan 4.420 nan 0.000 0.270 69 P C 0.173 177.396 177.300 -0.127 0.000 1.223 69 P CA -0.326 62.686 63.100 -0.147 0.000 0.785 69 P CB 0.880 32.435 31.700 -0.241 0.000 0.923 70 K N 1.042 121.374 120.400 -0.113 0.000 2.057 70 K HA 0.029 4.349 4.320 0.001 0.000 0.207 70 K C 0.267 176.804 176.600 -0.105 0.000 1.049 70 K CA 1.294 57.526 56.287 -0.092 0.000 0.931 70 K CB -0.244 32.211 32.500 -0.076 0.000 0.714 70 K HN 0.260 nan 8.250 nan 0.000 0.440 71 V N -0.099 119.732 119.914 -0.137 0.000 3.147 71 V HA 0.410 4.530 4.120 0.001 0.000 0.299 71 V C -1.840 174.123 176.094 -0.217 0.000 1.302 71 V CA -0.979 61.232 62.300 -0.148 0.000 1.015 71 V CB 1.916 33.674 31.823 -0.107 0.000 1.086 71 V HN 0.086 nan 8.190 nan 0.000 0.437 72 I N 4.552 124.978 120.570 -0.239 0.000 2.411 72 I HA 0.601 4.771 4.170 0.001 0.000 0.284 72 I C -0.222 175.796 176.117 -0.165 0.000 1.012 72 I CA -0.121 60.988 61.300 -0.319 0.000 1.119 72 I CB 1.821 39.485 38.000 -0.560 0.000 1.261 72 I HN 0.668 nan 8.210 nan 0.000 0.448 73 T N 3.653 118.137 114.554 -0.118 0.000 2.896 73 T HA 0.379 4.730 4.350 0.001 0.000 0.297 73 T C 0.413 175.109 174.700 -0.006 0.000 1.108 73 T CA -0.655 61.413 62.100 -0.053 0.000 1.004 73 T CB 1.661 70.490 68.868 -0.064 0.000 1.159 73 T HN 0.772 nan 8.240 nan 0.000 0.499 74 K N 1.076 121.482 120.400 0.009 0.000 2.353 74 K HA 0.252 4.572 4.320 0.001 0.000 0.195 74 K C 0.111 176.713 176.600 0.003 0.000 1.031 74 K CA -0.258 56.046 56.287 0.028 0.000 1.079 74 K CB 0.366 32.888 32.500 0.037 0.000 0.857 74 K HN 0.314 nan 8.250 nan 0.000 0.535 75 D N 2.986 123.370 120.400 -0.026 0.000 2.336 75 D HA 0.096 4.737 4.640 0.001 0.000 0.249 75 D C -1.499 174.740 176.300 -0.102 0.000 1.213 75 D CA -2.509 51.454 54.000 -0.060 0.000 0.870 75 D CB 1.689 42.443 40.800 -0.077 0.000 1.076 75 D HN 0.022 nan 8.370 nan 0.000 0.483 76 P HA -0.133 nan 4.420 nan 0.000 0.221 76 P C 1.163 178.219 177.300 -0.408 0.000 1.150 76 P CA 0.707 63.738 63.100 -0.116 0.000 0.800 76 P CB 0.508 32.239 31.700 0.052 0.000 0.787 77 E N 0.331 120.057 120.200 -0.790 0.000 2.058 77 E HA -0.167 4.184 4.350 0.001 0.000 0.194 77 E C 2.109 178.432 176.600 -0.461 0.000 0.997 77 E CA 1.148 56.864 56.400 -1.140 0.000 0.801 77 E CB -0.548 28.618 29.700 -0.889 0.000 0.746 77 E HN 0.139 nan 8.360 nan 0.000 0.450 78 I N 0.638 121.041 120.570 -0.278 0.000 2.202 78 I HA -0.238 3.933 4.170 0.001 0.000 0.242 78 I C 2.512 178.554 176.117 -0.125 0.000 1.091 78 I CA 1.109 62.313 61.300 -0.159 0.000 1.368 78 I CB -0.265 37.666 38.000 -0.116 0.000 1.058 78 I HN 0.223 nan 8.210 nan 0.000 0.410 79 A N 0.373 123.122 122.820 -0.119 0.000 1.970 79 A HA -0.056 4.265 4.320 0.001 0.000 0.216 79 A C 2.131 179.685 177.584 -0.050 0.000 1.170 79 A CA 1.096 53.087 52.037 -0.077 0.000 0.645 79 A CB -0.268 18.699 19.000 -0.055 0.000 0.816 79 A HN 0.321 nan 8.150 nan 0.000 0.447 80 I N -0.321 120.217 120.570 -0.053 0.000 3.265 80 I HA 0.046 4.217 4.170 0.001 0.000 0.282 80 I C 0.411 176.547 176.117 0.031 0.000 1.207 80 I CA 0.498 61.807 61.300 0.016 0.000 1.449 80 I CB -0.969 37.086 38.000 0.091 0.000 1.121 80 I HN 0.016 nan 8.210 nan 0.000 0.442 81 S N 1.484 117.179 115.700 -0.008 0.000 2.498 81 S HA 0.339 4.809 4.470 0.001 0.000 0.281 81 S C 1.316 175.925 174.600 0.014 0.000 1.265 81 S CA 0.669 58.885 58.200 0.027 0.000 1.071 81 S CB 0.427 63.629 63.200 0.002 0.000 0.894 81 S HN 0.662 nan 8.310 nan 0.000 0.491 82 G N 2.320 111.138 108.800 0.029 0.000 2.179 82 G HA2 -0.212 3.748 3.960 0.001 0.000 0.260 82 G HA3 -0.212 3.748 3.960 0.001 0.000 0.260 82 G C 0.223 175.131 174.900 0.014 0.000 0.977 82 G CA -0.152 44.958 45.100 0.018 0.000 0.641 82 G HN 1.208 nan 8.290 nan 0.000 0.533 83 A N 0.459 123.289 122.820 0.018 0.000 2.491 83 A HA 0.517 4.837 4.320 0.001 0.000 0.261 83 A C 1.245 178.842 177.584 0.022 0.000 1.101 83 A CA 0.804 52.850 52.037 0.015 0.000 0.772 83 A CB 0.248 19.258 19.000 0.017 0.000 1.043 83 A HN 0.275 nan 8.150 nan 0.000 0.501 84 D N 1.305 121.715 120.400 0.016 0.000 2.162 84 D HA 0.008 4.649 4.640 0.001 0.000 0.203 84 D C 0.179 176.494 176.300 0.025 0.000 0.967 84 D CA 1.460 55.472 54.000 0.020 0.000 0.840 84 D CB 0.140 40.950 40.800 0.017 0.000 0.972 84 D HN 0.308 nan 8.370 nan 0.000 0.482 85 V N 1.596 121.524 119.914 0.023 0.000 2.483 85 V HA 0.291 4.412 4.120 0.001 0.000 0.297 85 V C -0.154 175.954 176.094 0.024 0.000 1.027 85 V CA -0.818 61.499 62.300 0.028 0.000 0.855 85 V CB 2.581 34.422 31.823 0.030 0.000 0.995 85 V HN -0.252 nan 8.190 nan 0.000 0.424 86 V N 6.320 126.256 119.914 0.036 0.000 2.326 86 V HA 0.507 4.628 4.120 0.001 0.000 0.281 86 V C -0.243 175.863 176.094 0.020 0.000 1.015 86 V CA -0.249 62.069 62.300 0.030 0.000 0.823 86 V CB 1.314 33.172 31.823 0.058 0.000 1.009 86 V HN 0.725 nan 8.190 nan 0.000 0.436 87 I N 5.853 126.411 120.570 -0.020 0.000 2.355 87 I HA 0.375 4.546 4.170 0.001 0.000 0.288 87 I C -0.798 175.260 176.117 -0.098 0.000 0.999 87 I CA -0.687 60.586 61.300 -0.045 0.000 1.163 87 I CB 1.698 39.672 38.000 -0.043 0.000 1.316 87 I HN 0.328 nan 8.210 nan 0.000 0.454 88 L N 6.473 127.624 121.223 -0.121 0.000 2.261 88 L HA 0.325 4.666 4.340 0.001 0.000 0.289 88 L C 0.233 177.045 176.870 -0.097 0.000 1.059 88 L CA 0.405 55.138 54.840 -0.179 0.000 0.816 88 L CB 0.917 42.847 42.059 -0.215 0.000 1.191 88 L HN 0.516 nan 8.230 nan 0.000 0.431 89 T N 3.794 118.293 114.554 -0.092 0.000 3.253 89 T HA 0.619 4.969 4.350 0.001 0.000 0.391 89 T C -0.382 174.302 174.700 -0.027 0.000 1.527 89 T CA -0.426 61.664 62.100 -0.017 0.000 1.268 89 T CB 0.156 69.045 68.868 0.036 0.000 1.126 89 T HN 0.302 nan 8.240 nan 0.000 0.620 90 V N 0.115 120.013 119.914 -0.027 0.000 3.216 90 V HA 0.698 4.818 4.120 0.001 0.000 0.302 90 V C -3.112 172.846 176.094 -0.227 0.000 1.286 90 V CA -3.183 59.040 62.300 -0.128 0.000 1.048 90 V CB 1.456 33.155 31.823 -0.206 0.000 1.081 90 V HN 0.147 nan 8.190 nan 0.000 0.442 91 P HA 0.228 nan 4.420 nan 0.000 0.264 91 P C 0.867 177.802 177.300 -0.608 0.000 1.183 91 P CA 0.687 63.603 63.100 -0.306 0.000 0.763 91 P CB 0.855 32.460 31.700 -0.158 0.000 0.807 92 A N 3.763 126.323 122.820 -0.434 0.000 2.084 92 A HA -0.214 4.107 4.320 0.001 0.000 0.221 92 A C 1.713 179.125 177.584 -0.287 0.000 1.161 92 A CA 1.631 53.336 52.037 -0.554 0.000 0.653 92 A CB -1.588 17.417 19.000 0.009 0.000 0.802 92 A HN 0.729 nan 8.150 nan 0.000 0.457 93 F N -0.859 119.021 119.950 -0.116 0.000 2.269 93 F HA 0.126 4.654 4.527 0.001 0.000 0.301 93 F C 1.982 177.787 175.800 0.010 0.000 1.082 93 F CA 0.825 58.817 58.000 -0.014 0.000 1.360 93 F CB -0.582 38.413 39.000 -0.009 0.000 1.041 93 F HN 0.138 nan 8.300 nan 0.000 0.512 94 A N -0.248 122.137 122.820 -0.725 0.000 2.169 94 A HA 0.021 4.341 4.320 0.001 0.000 0.212 94 A C 1.745 179.369 177.584 0.066 0.000 1.153 94 A CA 0.646 52.470 52.037 -0.355 0.000 0.756 94 A CB -1.416 17.299 19.000 -0.475 0.000 0.813 94 A HN 0.664 nan 8.150 nan 0.000 0.471 95 H N -0.647 118.444 119.070 0.036 0.000 2.387 95 H HA -0.170 4.387 4.556 0.001 0.000 0.299 95 H C 2.123 177.494 175.328 0.073 0.000 1.099 95 H CA 1.317 57.383 56.048 0.030 0.000 1.315 95 H CB 0.157 29.981 29.762 0.104 0.000 1.380 95 H HN 0.696 nan 8.280 nan 0.000 0.513 96 E N 0.502 120.893 120.200 0.318 0.000 2.049 96 E HA -0.199 4.152 4.350 0.001 0.000 0.198 96 E C 2.583 179.312 176.600 0.216 0.000 1.007 96 E CA 1.242 57.829 56.400 0.311 0.000 0.809 96 E CB -0.288 29.567 29.700 0.257 0.000 0.749 96 E HN 0.526 nan 8.360 nan 0.000 0.450 97 G N -0.806 108.061 108.800 0.112 0.000 2.422 97 G HA2 -0.262 3.699 3.960 0.001 0.000 0.218 97 G HA3 -0.262 3.699 3.960 0.001 0.000 0.218 97 G C 1.110 175.956 174.900 -0.091 0.000 1.146 97 G CA 1.059 46.149 45.100 -0.017 0.000 0.769 97 G HN 0.305 nan 8.290 nan 0.000 0.547 98 Y N -0.288 120.005 120.300 -0.012 0.000 2.220 98 Y HA 0.081 4.632 4.550 0.001 0.000 0.291 98 Y C 2.521 178.381 175.900 -0.066 0.000 1.129 98 Y CA 0.745 58.797 58.100 -0.080 0.000 1.161 98 Y CB -0.373 37.979 38.460 -0.179 0.000 0.997 98 Y HN 0.140 nan 8.280 nan 0.000 0.522 99 F N 0.240 120.290 119.950 0.166 0.000 2.102 99 F HA -0.251 4.277 4.527 0.001 0.000 0.298 99 F C 2.392 178.224 175.800 0.052 0.000 1.105 99 F CA 1.438 59.474 58.000 0.061 0.000 1.239 99 F CB -1.125 37.865 39.000 -0.017 0.000 0.991 99 F HN 0.075 nan 8.300 nan 0.000 0.474 100 Q N -0.414 119.530 119.800 0.239 0.000 2.084 100 Q HA -0.160 4.180 4.340 0.001 0.000 0.202 100 Q C 2.446 178.514 176.000 0.114 0.000 0.978 100 Q CA 1.555 57.443 55.803 0.141 0.000 0.844 100 Q CB -0.426 28.378 28.738 0.109 0.000 0.898 100 Q HN 0.420 nan 8.270 nan 0.000 0.426 101 A N 1.026 123.911 122.820 0.108 0.000 1.968 101 A HA -0.135 4.186 4.320 0.001 0.000 0.217 101 A C 2.037 179.750 177.584 0.214 0.000 1.169 101 A CA 1.342 53.454 52.037 0.125 0.000 0.638 101 A CB -0.487 18.548 19.000 0.057 0.000 0.812 101 A HN 0.539 nan 8.150 nan 0.000 0.446 102 M N -1.805 117.920 119.600 0.207 0.000 2.447 102 M HA 0.291 4.771 4.480 0.001 0.000 0.264 102 M C 2.012 178.429 176.300 0.194 0.000 1.095 102 M CA 1.188 56.631 55.300 0.239 0.000 1.125 102 M CB -0.354 32.370 32.600 0.206 0.000 1.389 102 M HN 0.169 nan 8.290 nan 0.000 0.459 103 A N 2.112 125.008 122.820 0.128 0.000 1.884 103 A HA -0.111 4.209 4.320 0.001 0.000 0.219 103 A C -0.219 177.337 177.584 -0.047 0.000 1.197 103 A CA 1.872 53.937 52.037 0.047 0.000 0.637 103 A CB -2.187 16.832 19.000 0.033 0.000 0.827 103 A HN 0.550 nan 8.150 nan 0.000 0.450 104 P HA 0.010 nan 4.420 nan 0.000 0.242 104 P C 0.029 177.032 177.300 -0.495 0.000 1.197 104 P CA 0.855 63.716 63.100 -0.398 0.000 0.765 104 P CB -0.071 31.256 31.700 -0.622 0.000 0.936 105 Y N -2.698 117.620 120.300 0.029 0.000 2.430 105 Y HA 0.198 4.748 4.550 0.000 0.000 0.254 105 Y C 1.094 177.009 175.900 0.026 0.000 1.088 105 Y CA -0.565 57.550 58.100 0.025 0.000 1.267 105 Y CB -0.109 38.367 38.460 0.027 0.000 1.204 105 Y HN -0.313 nan 8.280 nan 0.000 0.515 106 V N 3.949 123.951 119.914 0.148 0.000 2.585 106 V HA 0.048 4.168 4.120 0.001 0.000 0.296 106 V C 0.136 176.270 176.094 0.067 0.000 1.035 106 V CA -0.278 62.086 62.300 0.105 0.000 1.084 106 V CB 0.614 32.494 31.823 0.095 0.000 0.953 106 V HN 0.455 nan 8.190 nan 0.000 0.483 107 Q N 4.113 123.949 119.800 0.059 0.000 2.260 107 Q HA 0.260 4.601 4.340 0.001 0.000 0.242 107 Q C 0.271 176.286 176.000 0.026 0.000 0.932 107 Q CA -0.590 55.237 55.803 0.039 0.000 0.891 107 Q CB 1.058 29.818 28.738 0.037 0.000 1.222 107 Q HN 0.670 nan 8.270 nan 0.000 0.453 108 D N 1.420 121.830 120.400 0.016 0.000 2.158 108 D HA -0.159 4.481 4.640 0.001 0.000 0.197 108 D C 1.467 177.771 176.300 0.006 0.000 0.995 108 D CA 2.075 56.079 54.000 0.007 0.000 0.846 108 D CB -0.107 40.694 40.800 0.002 0.000 0.941 108 D HN 0.712 nan 8.370 nan 0.000 0.456 109 S N -0.492 115.214 115.700 0.011 0.000 2.710 109 S HA 0.377 4.847 4.470 0.001 0.000 0.224 109 S C 0.678 175.287 174.600 0.015 0.000 0.948 109 S CA -0.396 57.810 58.200 0.010 0.000 0.949 109 S CB -0.047 63.159 63.200 0.010 0.000 0.778 109 S HN 0.219 nan 8.310 nan 0.000 0.498 110 A N 1.609 124.442 122.820 0.021 0.000 2.409 110 A HA 0.590 4.911 4.320 0.001 0.000 0.262 110 A C -0.201 177.402 177.584 0.030 0.000 1.113 110 A CA -0.561 51.495 52.037 0.031 0.000 0.790 110 A CB 0.097 19.123 19.000 0.044 0.000 1.046 110 A HN 0.611 nan 8.150 nan 0.000 0.496 111 L N 4.237 125.480 121.223 0.034 0.000 2.261 111 L HA 0.517 4.858 4.340 0.001 0.000 0.289 111 L C -0.599 176.308 176.870 0.061 0.000 1.059 111 L CA 0.073 54.935 54.840 0.037 0.000 0.816 111 L CB 0.256 42.335 42.059 0.033 0.000 1.191 111 L HN 0.555 nan 8.230 nan 0.000 0.431 112 I N 6.107 126.728 120.570 0.086 0.000 2.312 112 I HA 0.346 4.516 4.170 0.001 0.000 0.290 112 I C -0.684 175.545 176.117 0.186 0.000 1.008 112 I CA -0.601 60.792 61.300 0.155 0.000 1.226 112 I CB 1.407 39.535 38.000 0.213 0.000 1.371 112 I HN 0.268 nan 8.210 nan 0.000 0.468 113 V N 5.359 125.354 119.914 0.135 0.000 2.448 113 V HA 0.509 4.629 4.120 0.001 0.000 0.295 113 V C 0.561 176.582 176.094 -0.121 0.000 1.025 113 V CA -0.641 61.680 62.300 0.036 0.000 0.859 113 V CB 1.672 33.518 31.823 0.038 0.000 0.988 113 V HN 0.864 nan 8.190 nan 0.000 0.431 114 G N 3.848 112.321 108.800 -0.546 0.000 2.350 114 G HA2 0.532 4.493 3.960 0.001 0.000 0.306 114 G HA3 0.532 4.493 3.960 0.001 0.000 0.306 114 G C -0.765 173.899 174.900 -0.393 0.000 1.094 114 G CA -0.201 44.337 45.100 -0.936 0.000 0.953 114 G HN 0.635 nan 8.290 nan 0.000 0.420 115 L N 5.262 126.338 121.223 -0.245 0.000 2.637 115 L HA 0.426 4.766 4.340 0.001 0.000 0.241 115 L C -2.358 174.441 176.870 -0.118 0.000 1.398 115 L CA -1.729 52.984 54.840 -0.213 0.000 0.895 115 L CB 1.683 43.553 42.059 -0.316 0.000 1.183 115 L HN 0.249 nan 8.230 nan 0.000 0.497 116 P HA 0.513 nan 4.420 nan 0.000 0.276 116 P C -0.002 177.298 177.300 0.000 0.000 1.261 116 P CA 0.004 63.068 63.100 -0.059 0.000 0.800 116 P CB 1.652 33.357 31.700 0.008 0.000 1.066 117 S N -0.811 114.846 115.700 -0.071 0.000 4.127 117 S HA -0.166 4.304 4.470 0.001 0.000 0.629 117 S C 0.177 174.847 174.600 0.116 0.000 1.864 117 S CA 0.539 58.568 58.200 -0.285 0.000 3.945 117 S CB -2.014 61.028 63.200 -0.263 0.000 0.228 117 S HN 0.677 nan 8.310 nan 0.000 0.579 118 Q N -0.308 119.509 119.800 0.027 0.000 2.012 118 Q HA -0.233 4.108 4.340 0.001 0.000 0.448 118 Q C 0.403 176.487 176.000 0.140 0.000 0.804 118 Q CA 1.608 57.449 55.803 0.063 0.000 0.803 118 Q CB -1.278 27.505 28.738 0.075 0.000 3.809 118 Q HN 1.588 nan 8.270 nan 0.000 0.841 119 A N -0.231 122.688 122.820 0.166 0.000 2.310 119 A HA 0.534 4.854 4.320 0.001 0.000 0.299 119 A C 0.952 178.680 177.584 0.240 0.000 1.147 119 A CA 0.520 52.663 52.037 0.177 0.000 0.818 119 A CB 0.825 19.927 19.000 0.169 0.000 1.096 119 A HN 1.380 nan 8.150 nan 0.000 0.495 120 G N 0.481 109.388 108.800 0.178 0.000 2.159 120 G HA2 -0.313 3.648 3.960 0.001 0.000 0.256 120 G HA3 -0.313 3.648 3.960 0.001 0.000 0.256 120 G C 0.714 175.680 174.900 0.110 0.000 0.977 120 G CA 0.814 46.043 45.100 0.215 0.000 0.652 120 G HN 1.314 nan 8.290 nan 0.000 0.531 121 F N 1.169 121.096 119.950 -0.039 0.000 2.161 121 F HA 0.044 4.571 4.527 0.000 0.000 0.300 121 F C 2.276 177.972 175.800 -0.173 0.000 1.089 121 F CA 2.523 60.520 58.000 -0.005 0.000 1.282 121 F CB 0.142 39.142 39.000 0.001 0.000 1.010 121 F HN 0.314 nan 8.300 nan 0.000 0.485 122 E N -0.367 119.674 120.200 -0.264 0.000 2.112 122 E HA -0.086 4.265 4.350 0.001 0.000 0.190 122 E C 1.907 178.223 176.600 -0.474 0.000 0.979 122 E CA 1.203 57.334 56.400 -0.448 0.000 0.814 122 E CB -0.452 28.926 29.700 -0.538 0.000 0.762 122 E HN 0.377 nan 8.360 nan 0.000 0.460 123 F N 1.154 120.969 119.950 -0.225 0.000 2.134 123 F HA -0.125 4.401 4.527 -0.001 0.000 0.299 123 F C 2.459 177.940 175.800 -0.532 0.000 1.097 123 F CA 1.153 58.995 58.000 -0.262 0.000 1.264 123 F CB -0.948 38.079 39.000 0.044 0.000 1.001 123 F HN 0.064 nan 8.300 nan 0.000 0.479 124 Q N -0.428 119.090 119.800 -0.470 0.000 2.084 124 Q HA -0.217 4.124 4.340 0.001 0.000 0.202 124 Q C 2.492 178.030 176.000 -0.770 0.000 0.978 124 Q CA 1.899 57.292 55.803 -0.682 0.000 0.844 124 Q CB -0.477 28.149 28.738 -0.187 0.000 0.898 124 Q HN 0.506 nan 8.270 nan 0.000 0.426 125 C N 0.439 119.124 119.300 -1.025 0.000 2.446 125 C HA -0.050 4.410 4.460 0.001 0.000 0.277 125 C C 2.685 177.289 174.990 -0.644 0.000 1.275 125 C CA 0.806 59.045 59.018 -1.299 0.000 1.727 125 C CB -0.800 26.204 27.740 -1.226 0.000 2.010 125 C HN 0.523 nan 8.230 nan 0.000 0.486 126 R N 0.284 120.534 120.500 -0.416 0.000 2.096 126 R HA -0.143 4.198 4.340 0.001 0.000 0.235 126 R C 1.877 178.131 176.300 -0.076 0.000 1.127 126 R CA 2.157 58.145 56.100 -0.187 0.000 0.968 126 R CB -0.483 29.752 30.300 -0.108 0.000 0.861 126 R HN 0.664 nan 8.270 nan 0.000 0.440 127 D N 0.355 120.687 120.400 -0.113 0.000 2.077 127 D HA -0.099 4.541 4.640 0.001 0.000 0.196 127 D C 1.760 178.010 176.300 -0.084 0.000 0.986 127 D CA 1.154 55.107 54.000 -0.077 0.000 0.829 127 D CB 0.092 40.777 40.800 -0.191 0.000 0.983 127 D HN 0.087 nan 8.370 nan 0.000 0.453 128 I N 0.172 120.649 120.570 -0.155 0.000 2.252 128 I HA -0.172 3.999 4.170 0.001 0.000 0.245 128 I C 1.963 178.038 176.117 -0.070 0.000 1.102 128 I CA 0.675 61.928 61.300 -0.078 0.000 1.385 128 I CB -0.138 37.836 38.000 -0.043 0.000 1.064 128 I HN 0.145 nan 8.210 nan 0.000 0.414 129 L N 0.378 121.522 121.223 -0.133 0.000 2.554 129 L HA 0.127 4.468 4.340 0.001 0.000 0.226 129 L C 1.740 178.575 176.870 -0.060 0.000 1.137 129 L CA 0.394 55.181 54.840 -0.087 0.000 0.863 129 L CB -1.121 40.867 42.059 -0.119 0.000 0.985 129 L HN 0.475 nan 8.230 nan 0.000 0.451 130 G N 1.269 110.038 108.800 -0.051 0.000 2.685 130 G HA2 -0.427 3.534 3.960 0.001 0.000 0.329 130 G HA3 -0.427 3.534 3.960 0.001 0.000 0.329 130 G C 0.651 175.540 174.900 -0.019 0.000 1.271 130 G CA 0.672 45.760 45.100 -0.021 0.000 1.003 130 G HN 0.291 nan 8.290 nan 0.000 0.549 131 D N 0.389 120.781 120.400 -0.014 0.000 2.221 131 D HA -0.038 4.602 4.640 0.001 0.000 0.204 131 D C 2.237 178.524 176.300 -0.022 0.000 0.982 131 D CA 1.413 55.405 54.000 -0.013 0.000 0.857 131 D CB -0.108 40.684 40.800 -0.012 0.000 0.934 131 D HN 0.505 nan 8.370 nan 0.000 0.475 132 K N 0.169 120.552 120.400 -0.029 0.000 2.432 132 K HA 0.089 4.410 4.320 0.001 0.000 0.196 132 K C 1.808 178.382 176.600 -0.044 0.000 1.038 132 K CA 0.406 56.675 56.287 -0.030 0.000 0.986 132 K CB 0.194 32.679 32.500 -0.025 0.000 0.782 132 K HN -0.027 nan 8.250 nan 0.000 0.485 133 A N 0.704 123.487 122.820 -0.062 0.000 1.969 133 A HA -0.071 4.250 4.320 0.001 0.000 0.218 133 A C 2.153 179.683 177.584 -0.089 0.000 1.169 133 A CA 1.645 53.625 52.037 -0.096 0.000 0.635 133 A CB -0.448 18.478 19.000 -0.123 0.000 0.810 133 A HN 0.361 nan 8.150 nan 0.000 0.445 134 A N -0.785 121.997 122.820 -0.063 0.000 2.167 134 A HA 0.411 4.731 4.320 0.001 0.000 0.214 134 A C 2.209 179.764 177.584 -0.048 0.000 1.151 134 A CA 1.416 53.419 52.037 -0.057 0.000 0.735 134 A CB -0.487 18.492 19.000 -0.035 0.000 0.802 134 A HN 0.798 nan 8.150 nan 0.000 0.467 135 A N 0.057 122.853 122.820 -0.040 0.000 1.871 135 A HA 0.342 4.663 4.320 0.001 0.000 0.211 135 A C 1.378 178.943 177.584 -0.031 0.000 1.207 135 A CA 0.884 52.903 52.037 -0.029 0.000 0.620 135 A CB -1.248 17.741 19.000 -0.020 0.000 0.860 135 A HN 0.980 nan 8.150 nan 0.000 0.450 136 V N -1.681 118.213 119.914 -0.033 0.000 3.237 136 V HA 0.480 4.601 4.120 0.001 0.000 0.305 136 V C 0.174 176.243 176.094 -0.042 0.000 1.096 136 V CA -0.453 61.831 62.300 -0.026 0.000 1.130 136 V CB 0.906 32.720 31.823 -0.015 0.000 1.048 136 V HN 0.216 nan 8.190 nan 0.000 0.484 137 S N 3.210 118.894 115.700 -0.028 0.000 2.525 137 S HA 0.711 5.181 4.470 0.001 0.000 0.290 137 S C -0.339 174.245 174.600 -0.026 0.000 1.152 137 S CA -0.577 57.598 58.200 -0.042 0.000 1.072 137 S CB 1.061 64.242 63.200 -0.032 0.000 1.027 137 S HN 0.745 nan 8.310 nan 0.000 0.500 138 M N 3.317 122.882 119.600 -0.058 0.000 2.181 138 M HA 0.460 4.941 4.480 0.001 0.000 0.323 138 M C -0.765 175.516 176.300 -0.031 0.000 1.004 138 M CA 0.030 55.325 55.300 -0.009 0.000 0.941 138 M CB 1.575 34.132 32.600 -0.071 0.000 1.579 138 M HN 0.447 nan 8.290 nan 0.000 0.427 139 M N 2.255 121.858 119.600 0.006 0.000 2.190 139 M HA 0.452 4.932 4.480 0.001 0.000 0.312 139 M C -1.264 174.939 176.300 -0.161 0.000 0.990 139 M CA -0.135 55.109 55.300 -0.093 0.000 0.927 139 M CB 1.576 34.139 32.600 -0.062 0.000 1.571 139 M HN 0.566 nan 8.290 nan 0.000 0.427 140 S N 4.574 120.130 115.700 -0.240 0.000 2.566 140 S HA 0.546 5.016 4.470 0.001 0.000 0.324 140 S C -0.977 173.444 174.600 -0.299 0.000 1.081 140 S CA -0.467 57.567 58.200 -0.277 0.000 1.105 140 S CB 0.485 63.569 63.200 -0.194 0.000 0.981 140 S HN 0.528 nan 8.310 nan 0.000 0.464 141 F N 2.687 122.459 119.950 -0.296 0.000 2.384 141 F HA 0.225 4.754 4.527 0.003 0.000 0.338 141 F C 1.941 177.634 175.800 -0.178 0.000 1.103 141 F CA -0.729 57.118 58.000 -0.256 0.000 1.157 141 F CB 0.897 39.703 39.000 -0.322 0.000 1.167 141 F HN 0.676 nan 8.300 nan 0.000 0.529 142 E N -0.401 119.817 120.200 0.030 0.000 2.153 142 E HA -0.065 4.286 4.350 0.001 0.000 0.194 142 E C 0.636 177.267 176.600 0.052 0.000 0.988 142 E CA 1.182 57.594 56.400 0.019 0.000 0.811 142 E CB 0.067 29.789 29.700 0.037 0.000 0.746 142 E HN 0.544 nan 8.360 nan 0.000 0.466 143 T N -1.023 113.574 114.554 0.071 0.000 2.665 143 T HA 0.346 4.696 4.350 0.001 0.000 0.303 143 T C -1.816 172.876 174.700 -0.014 0.000 1.334 143 T CA -0.855 61.277 62.100 0.053 0.000 1.011 143 T CB 0.978 69.905 68.868 0.097 0.000 1.573 143 T HN 0.093 nan 8.240 nan 0.000 0.492 144 L N 2.997 124.205 121.223 -0.024 0.000 2.416 144 L HA 0.395 4.736 4.340 0.001 0.000 0.272 144 L C -1.606 175.130 176.870 -0.224 0.000 1.161 144 L CA -1.207 53.567 54.840 -0.111 0.000 0.845 144 L CB 0.950 43.018 42.059 0.016 0.000 1.119 144 L HN 0.469 nan 8.230 nan 0.000 0.464 145 P HA -0.128 nan 4.420 nan 0.000 0.216 145 P C -0.950 175.995 177.300 -0.591 0.000 1.150 145 P CA 1.374 63.997 63.100 -0.795 0.000 0.843 145 P CB 0.029 30.761 31.700 -1.613 0.000 0.787 146 W N -1.768 119.583 121.300 0.085 0.000 2.864 146 W HA 0.664 5.325 4.660 0.002 0.000 0.343 146 W C -0.611 175.941 176.519 0.056 0.000 1.109 146 W CA -1.540 55.845 57.345 0.066 0.000 1.192 146 W CB 0.956 30.450 29.460 0.056 0.000 1.426 146 W HN -0.258 nan 8.180 nan 0.000 0.529 147 A N 2.624 125.613 122.820 0.282 0.000 2.350 147 A HA 0.589 4.910 4.320 0.001 0.000 0.293 147 A C -0.108 177.581 177.584 0.176 0.000 1.231 147 A CA -0.109 52.044 52.037 0.193 0.000 0.883 147 A CB -0.537 18.547 19.000 0.141 0.000 1.133 147 A HN 0.716 nan 8.150 nan 0.000 0.533 148 C N 1.620 121.011 119.300 0.150 0.000 2.994 148 C HA 0.960 5.420 4.460 0.001 0.000 0.305 148 C C -0.619 174.387 174.990 0.027 0.000 1.251 148 C CA -1.002 58.059 59.018 0.073 0.000 1.478 148 C CB 1.281 29.054 27.740 0.055 0.000 1.922 148 C HN 1.032 nan 8.230 nan 0.000 0.472 149 R N 1.442 121.927 120.500 -0.024 0.000 2.626 149 R HA 0.684 5.024 4.340 0.001 0.000 0.274 149 R C -1.321 174.914 176.300 -0.109 0.000 1.031 149 R CA -0.729 55.340 56.100 -0.052 0.000 0.898 149 R CB 1.411 31.692 30.300 -0.031 0.000 1.222 149 R HN 0.891 nan 8.270 nan 0.000 0.455 150 I N 4.447 124.917 120.570 -0.167 0.000 2.556 150 I HA 0.012 4.183 4.170 0.001 0.000 0.284 150 I C 1.110 177.135 176.117 -0.154 0.000 1.114 150 I CA 0.189 61.334 61.300 -0.258 0.000 1.418 150 I CB 0.886 38.633 38.000 -0.421 0.000 1.394 150 I HN 0.498 nan 8.210 nan 0.000 0.552 151 K N 4.462 124.780 120.400 -0.136 0.000 2.352 151 K HA 0.231 4.551 4.320 0.001 0.000 0.194 151 K C 0.048 176.609 176.600 -0.065 0.000 1.038 151 K CA 0.479 56.718 56.287 -0.081 0.000 1.023 151 K CB 0.559 33.022 32.500 -0.063 0.000 0.840 151 K HN 0.601 nan 8.250 nan 0.000 0.519 152 E N 0.015 120.162 120.200 -0.088 0.000 2.522 152 E HA 0.071 4.422 4.350 0.001 0.000 0.315 152 E C -1.653 174.908 176.600 -0.065 0.000 0.917 152 E CA -0.369 56.006 56.400 -0.041 0.000 0.796 152 E CB 0.916 30.601 29.700 -0.025 0.000 1.323 152 E HN -0.081 nan 8.360 nan 0.000 0.397 153 F N 3.381 123.234 119.950 -0.162 0.000 2.608 153 F HA 0.284 4.812 4.527 0.001 0.000 0.380 153 F C 1.482 177.191 175.800 -0.151 0.000 1.083 153 F CA 2.287 60.163 58.000 -0.206 0.000 1.266 153 F CB 0.736 39.643 39.000 -0.155 0.000 1.076 153 F HN 0.748 nan 8.300 nan 0.000 0.574 154 G N 5.102 113.371 108.800 -0.884 0.000 2.220 154 G HA2 -0.369 3.592 3.960 0.001 0.000 0.269 154 G HA3 -0.369 3.592 3.960 0.001 0.000 0.269 154 G C 1.145 175.949 174.900 -0.159 0.000 0.977 154 G CA 0.833 45.418 45.100 -0.859 0.000 0.634 154 G HN 0.717 nan 8.290 nan 0.000 0.539 155 R N -1.088 119.367 120.500 -0.076 0.000 2.444 155 R HA 0.325 4.665 4.340 0.001 0.000 0.201 155 R C 0.698 177.002 176.300 0.006 0.000 0.861 155 R CA 0.318 56.427 56.100 0.015 0.000 1.034 155 R CB 0.872 31.183 30.300 0.018 0.000 1.347 155 R HN 0.218 nan 8.270 nan 0.000 0.659 156 K N 1.331 121.706 120.400 -0.042 0.000 2.535 156 K HA 0.413 4.734 4.320 0.001 0.000 0.250 156 K C -1.978 174.552 176.600 -0.116 0.000 0.948 156 K CA -0.426 55.827 56.287 -0.057 0.000 0.796 156 K CB 2.929 35.399 32.500 -0.050 0.000 1.216 156 K HN -0.152 nan 8.250 nan 0.000 0.432 157 V N 2.858 122.711 119.914 -0.101 0.000 2.841 157 V HA 0.443 4.563 4.120 0.001 0.000 0.310 157 V C -1.506 174.518 176.094 -0.117 0.000 1.090 157 V CA -0.545 61.673 62.300 -0.137 0.000 0.930 157 V CB 2.017 33.759 31.823 -0.135 0.000 1.014 157 V HN 0.894 nan 8.190 nan 0.000 0.425 158 E N 3.937 124.073 120.200 -0.107 0.000 2.158 158 E HA 0.592 4.942 4.350 0.001 0.000 0.271 158 E C -1.578 174.974 176.600 -0.079 0.000 0.911 158 E CA -0.620 55.731 56.400 -0.082 0.000 0.767 158 E CB 2.063 31.731 29.700 -0.054 0.000 1.120 158 E HN 0.556 nan 8.360 nan 0.000 0.405 159 V N 6.819 126.680 119.914 -0.088 0.000 2.334 159 V HA 0.049 4.169 4.120 0.001 0.000 0.267 159 V C 1.117 177.216 176.094 0.008 0.000 1.040 159 V CA -0.448 61.822 62.300 -0.051 0.000 0.866 159 V CB 0.942 32.696 31.823 -0.115 0.000 1.019 159 V HN 0.837 nan 8.190 nan 0.000 0.468 160 L N 3.796 125.042 121.223 0.039 0.000 2.141 160 L HA 0.238 4.578 4.340 0.001 0.000 0.209 160 L C 1.120 178.026 176.870 0.060 0.000 1.094 160 L CA 1.542 56.408 54.840 0.044 0.000 0.763 160 L CB -1.103 40.987 42.059 0.052 0.000 0.908 160 L HN 0.808 nan 8.230 nan 0.000 0.437 161 G N -1.577 107.281 108.800 0.097 0.000 2.655 161 G HA2 0.442 4.402 3.960 0.001 0.000 0.296 161 G HA3 0.442 4.402 3.960 0.001 0.000 0.296 161 G C -1.282 173.722 174.900 0.172 0.000 1.485 161 G CA -0.411 44.752 45.100 0.105 0.000 0.869 161 G HN -0.136 nan 8.290 nan 0.000 0.540 162 T N 2.315 116.965 114.554 0.160 0.000 2.829 162 T HA 0.467 4.817 4.350 0.001 0.000 0.280 162 T C 0.034 174.784 174.700 0.083 0.000 0.999 162 T CA -0.780 61.440 62.100 0.200 0.000 0.983 162 T CB 1.639 70.665 68.868 0.264 0.000 0.968 162 T HN 0.361 nan 8.240 nan 0.000 0.446 163 K N 1.654 122.076 120.400 0.037 0.000 2.414 163 K HA 0.094 4.415 4.320 0.001 0.000 0.272 163 K C 1.471 178.056 176.600 -0.024 0.000 0.993 163 K CA 0.027 56.314 56.287 0.000 0.000 0.964 163 K CB 0.987 33.482 32.500 -0.008 0.000 0.925 163 K HN 0.663 nan 8.250 nan 0.000 0.487 164 S N 1.650 117.332 115.700 -0.030 0.000 2.329 164 S HA -0.077 4.393 4.470 0.001 0.000 0.215 164 S C 0.888 175.453 174.600 -0.058 0.000 1.031 164 S CA 1.015 59.188 58.200 -0.045 0.000 0.985 164 S CB 0.051 63.223 63.200 -0.046 0.000 0.917 164 S HN 0.435 nan 8.310 nan 0.000 0.441 165 V N -0.369 119.523 119.914 -0.037 0.000 2.881 165 V HA 0.907 5.027 4.120 0.001 0.000 0.316 165 V C -0.883 175.242 176.094 0.052 0.000 1.070 165 V CA -1.033 61.261 62.300 -0.011 0.000 0.976 165 V CB 1.482 33.300 31.823 -0.008 0.000 1.038 165 V HN 0.410 nan 8.190 nan 0.000 0.446 166 L N 2.169 123.479 121.223 0.145 0.000 2.513 166 L HA 0.892 5.233 4.340 0.001 0.000 0.261 166 L C -0.188 176.825 176.870 0.237 0.000 0.945 166 L CA -0.058 54.930 54.840 0.246 0.000 0.848 166 L CB 1.783 44.079 42.059 0.396 0.000 1.334 166 L HN 1.263 nan 8.230 nan 0.000 0.407 167 A N 3.168 126.045 122.820 0.095 0.000 2.325 167 A HA 0.998 5.319 4.320 0.001 0.000 0.333 167 A C -0.837 176.564 177.584 -0.304 0.000 1.155 167 A CA 0.098 52.103 52.037 -0.054 0.000 0.814 167 A CB 1.389 20.378 19.000 -0.020 0.000 1.206 167 A HN 1.146 nan 8.150 nan 0.000 0.482 168 A N 1.183 123.694 122.820 -0.515 0.000 2.422 168 A HA 0.744 5.065 4.320 0.001 0.000 0.302 168 A C 0.085 177.386 177.584 -0.472 0.000 1.041 168 A CA 0.108 51.636 52.037 -0.849 0.000 0.708 168 A CB 1.102 18.976 19.000 -1.877 0.000 1.257 168 A HN 1.975 nan 8.150 nan 0.000 0.414 169 S N 1.048 116.534 115.700 -0.356 0.000 2.693 169 S HA 0.850 5.321 4.470 0.001 0.000 0.276 169 S C -0.583 173.901 174.600 -0.193 0.000 1.192 169 S CA -0.461 57.621 58.200 -0.196 0.000 0.994 169 S CB 1.324 64.473 63.200 -0.086 0.000 1.012 169 S HN 1.842 nan 8.310 nan 0.000 0.550 170 L N 0.590 121.736 121.223 -0.127 0.000 2.526 170 L HA 0.614 4.954 4.340 0.001 0.000 0.263 170 L C -1.829 174.958 176.870 -0.138 0.000 0.943 170 L CA -0.438 54.324 54.840 -0.130 0.000 0.859 170 L CB 1.635 43.623 42.059 -0.118 0.000 1.313 170 L HN 0.853 nan 8.230 nan 0.000 0.406 171 I N 4.550 125.008 120.570 -0.188 0.000 2.359 171 I HA 0.359 4.529 4.170 0.001 0.000 0.284 171 I C -0.099 175.925 176.117 -0.155 0.000 1.018 171 I CA -0.662 60.497 61.300 -0.235 0.000 1.173 171 I CB 1.248 38.996 38.000 -0.419 0.000 1.326 171 I HN 0.542 nan 8.210 nan 0.000 0.462 172 K N 4.013 124.347 120.400 -0.111 0.000 2.368 172 K HA 0.350 4.671 4.320 0.001 0.000 0.282 172 K C 0.553 177.108 176.600 -0.075 0.000 1.035 172 K CA -0.063 56.179 56.287 -0.075 0.000 0.973 172 K CB 1.034 33.504 32.500 -0.050 0.000 0.957 172 K HN 0.754 nan 8.250 nan 0.000 0.474 173 G N 0.013 108.776 108.800 -0.061 0.000 2.568 173 G HA2 0.073 4.034 3.960 0.001 0.000 0.293 173 G HA3 0.073 4.034 3.960 0.001 0.000 0.293 173 G C 0.900 175.779 174.900 -0.035 0.000 1.347 173 G CA -0.389 44.679 45.100 -0.053 0.000 1.039 173 G HN 0.654 nan 8.290 nan 0.000 0.523 174 T N -2.547 111.990 114.554 -0.028 0.000 3.023 174 T HA 0.313 4.664 4.350 0.001 0.000 0.266 174 T C 1.175 175.867 174.700 -0.014 0.000 1.093 174 T CA 0.895 62.984 62.100 -0.018 0.000 1.129 174 T CB -0.108 68.751 68.868 -0.015 0.000 0.899 174 T HN 0.802 nan 8.240 nan 0.000 0.491 175 A N 1.440 124.252 122.820 -0.014 0.000 2.354 175 A HA 0.487 4.807 4.320 0.001 0.000 0.269 175 A C 0.157 177.736 177.584 -0.008 0.000 1.109 175 A CA -0.762 51.270 52.037 -0.009 0.000 0.800 175 A CB 0.356 19.352 19.000 -0.006 0.000 1.045 175 A HN 0.384 nan 8.150 nan 0.000 0.489 176 K N 2.181 122.579 120.400 -0.003 0.000 2.338 176 K HA 0.239 4.560 4.320 0.001 0.000 0.290 176 K C 0.509 177.110 176.600 0.002 0.000 1.069 176 K CA 0.103 56.389 56.287 -0.001 0.000 0.941 176 K CB 0.457 32.958 32.500 0.001 0.000 1.023 176 K HN 0.892 nan 8.250 nan 0.000 0.477 177 T N -1.562 112.993 114.554 0.002 0.000 2.862 177 T HA 0.301 4.652 4.350 0.001 0.000 0.276 177 T C 0.728 175.434 174.700 0.010 0.000 0.974 177 T CA -1.070 61.034 62.100 0.007 0.000 0.966 177 T CB 0.869 69.741 68.868 0.007 0.000 1.072 177 T HN 0.278 nan 8.240 nan 0.000 0.538 178 V N -0.679 119.245 119.914 0.016 0.000 3.032 178 V HA 0.201 4.321 4.120 0.001 0.000 0.307 178 V C 0.332 176.439 176.094 0.022 0.000 1.097 178 V CA -0.830 61.482 62.300 0.020 0.000 1.191 178 V CB -0.401 31.437 31.823 0.025 0.000 0.964 178 V HN 0.977 nan 8.190 nan 0.000 0.494 179 D N 4.677 125.092 120.400 0.025 0.000 2.451 179 D HA 0.183 4.824 4.640 0.001 0.000 0.254 179 D C -1.534 174.787 176.300 0.035 0.000 1.204 179 D CA -0.903 53.112 54.000 0.025 0.000 0.896 179 D CB 1.342 42.159 40.800 0.028 0.000 1.136 179 D HN 0.445 nan 8.370 nan 0.000 0.499 180 P HA -0.162 nan 4.420 nan 0.000 0.213 180 P C 1.446 178.775 177.300 0.049 0.000 1.170 180 P CA 0.397 63.512 63.100 0.024 0.000 0.898 180 P CB 0.111 31.803 31.700 -0.014 0.000 0.787 181 L N -0.117 121.129 121.223 0.039 0.000 2.017 181 L HA -0.162 4.178 4.340 0.001 0.000 0.208 181 L C 2.378 179.343 176.870 0.159 0.000 1.073 181 L CA 2.478 57.367 54.840 0.082 0.000 0.745 181 L CB -1.463 40.630 42.059 0.057 0.000 0.894 181 L HN 0.012 nan 8.230 nan 0.000 0.432 182 S N -3.003 112.765 115.700 0.115 0.000 2.387 182 S HA -0.144 4.326 4.470 0.001 0.000 0.226 182 S C 1.870 176.550 174.600 0.134 0.000 1.026 182 S CA 1.249 59.520 58.200 0.119 0.000 0.972 182 S CB -1.061 62.185 63.200 0.076 0.000 0.814 182 S HN 0.477 nan 8.310 nan 0.000 0.477 183 T N 3.324 117.946 114.554 0.114 0.000 2.720 183 T HA 0.066 4.417 4.350 0.001 0.000 0.268 183 T C 1.727 176.527 174.700 0.167 0.000 1.037 183 T CA 1.181 63.348 62.100 0.112 0.000 1.144 183 T CB -0.413 68.503 68.868 0.080 0.000 0.864 183 T HN 0.179 nan 8.240 nan 0.000 0.444 184 L N 0.920 122.265 121.223 0.204 0.000 2.093 184 L HA -0.072 4.268 4.340 0.001 0.000 0.208 184 L C 2.696 179.895 176.870 0.548 0.000 1.085 184 L CA 1.619 56.636 54.840 0.294 0.000 0.755 184 L CB -1.078 41.080 42.059 0.163 0.000 0.904 184 L HN 0.305 nan 8.230 nan 0.000 0.435 185 Q N -0.107 119.992 119.800 0.498 0.000 2.002 185 Q HA -0.247 4.094 4.340 0.001 0.000 0.204 185 Q C 2.207 178.364 176.000 0.262 0.000 0.988 185 Q CA 1.867 57.903 55.803 0.389 0.000 0.843 185 Q CB -0.410 28.465 28.738 0.227 0.000 0.908 185 Q HN 0.247 nan 8.270 nan 0.000 0.420 186 M N -0.251 119.464 119.600 0.192 0.000 2.108 186 M HA -0.211 4.270 4.480 0.001 0.000 0.257 186 M C 1.821 178.203 176.300 0.136 0.000 1.071 186 M CA 1.713 57.090 55.300 0.129 0.000 1.093 186 M CB -0.589 32.068 32.600 0.095 0.000 1.345 186 M HN 0.433 nan 8.290 nan 0.000 0.403 187 L N -0.882 120.448 121.223 0.178 0.000 2.083 187 L HA -0.237 4.104 4.340 0.001 0.000 0.209 187 L C 2.014 178.922 176.870 0.063 0.000 1.083 187 L CA 1.311 56.213 54.840 0.103 0.000 0.752 187 L CB -0.821 41.289 42.059 0.085 0.000 0.899 187 L HN 0.415 nan 8.230 nan 0.000 0.433 188 H N -0.944 118.239 119.070 0.187 0.000 2.563 188 H HA 0.223 4.780 4.556 0.001 0.000 0.264 188 H C 1.290 176.691 175.328 0.120 0.000 0.957 188 H CA 0.419 56.599 56.048 0.219 0.000 1.173 188 H CB 0.169 30.080 29.762 0.248 0.000 1.420 188 H HN 0.373 nan 8.280 nan 0.000 0.551 189 G N 0.352 109.248 108.800 0.160 0.000 2.512 189 G HA2 -0.302 3.658 3.960 0.001 0.000 0.240 189 G HA3 -0.302 3.658 3.960 0.001 0.000 0.240 189 G C 1.352 176.270 174.900 0.029 0.000 1.246 189 G CA 0.314 45.462 45.100 0.080 0.000 0.919 189 G HN 0.524 nan 8.290 nan 0.000 0.577 190 A N -0.478 122.347 122.820 0.008 0.000 1.930 190 A HA 0.335 4.656 4.320 0.001 0.000 0.217 190 A C 1.141 178.674 177.584 -0.085 0.000 1.175 190 A CA 2.408 54.426 52.037 -0.031 0.000 0.627 190 A CB -0.216 18.775 19.000 -0.016 0.000 0.815 190 A HN 0.710 nan 8.150 nan 0.000 0.443 191 E N -0.662 119.501 120.200 -0.062 0.000 2.312 191 E HA 0.406 4.756 4.350 0.001 0.000 0.267 191 E C -2.875 173.648 176.600 -0.129 0.000 0.894 191 E CA -2.554 53.778 56.400 -0.113 0.000 0.773 191 E CB 2.083 31.767 29.700 -0.027 0.000 1.241 191 E HN 0.113 nan 8.360 nan 0.000 0.432 192 P HA 0.032 nan 4.420 nan 0.000 0.277 192 P C -0.292 176.613 177.300 -0.657 0.000 1.240 192 P CA -0.488 62.401 63.100 -0.352 0.000 0.798 192 P CB 0.629 32.200 31.700 -0.214 0.000 0.979 193 V N -0.209 119.488 119.914 -0.361 0.000 2.439 193 V HA 0.296 4.417 4.120 0.001 0.000 0.271 193 V C -0.315 175.670 176.094 -0.181 0.000 1.040 193 V CA -0.346 61.768 62.300 -0.310 0.000 1.002 193 V CB -1.318 30.422 31.823 -0.137 0.000 1.000 193 V HN 0.117 nan 8.190 nan 0.000 0.477 194 F N 5.360 125.309 119.950 -0.001 0.000 2.399 194 F HA 0.702 5.229 4.527 -0.000 0.000 0.342 194 F C 0.837 176.623 175.800 -0.023 0.000 1.106 194 F CA -0.728 57.273 58.000 0.003 0.000 1.196 194 F CB 1.002 40.031 39.000 0.047 0.000 1.163 194 F HN 0.762 nan 8.300 nan 0.000 0.547 195 R N 2.136 122.732 120.500 0.161 0.000 2.803 195 R HA 0.778 5.118 4.340 0.001 0.000 0.276 195 R C -1.985 174.297 176.300 -0.030 0.000 0.978 195 R CA -1.100 55.030 56.100 0.050 0.000 0.939 195 R CB 1.528 31.846 30.300 0.030 0.000 1.179 195 R HN 0.530 nan 8.270 nan 0.000 0.472 196 L N 2.405 123.604 121.223 -0.041 0.000 2.257 196 L HA 0.482 4.823 4.340 0.001 0.000 0.290 196 L C -0.312 176.518 176.870 -0.066 0.000 1.044 196 L CA -0.109 54.679 54.840 -0.086 0.000 0.810 196 L CB 1.185 43.206 42.059 -0.063 0.000 1.193 196 L HN 0.928 nan 8.230 nan 0.000 0.425 197 A N 4.648 127.413 122.820 -0.091 0.000 2.407 197 A HA 0.258 4.578 4.320 0.001 0.000 0.248 197 A C 1.129 178.697 177.584 -0.025 0.000 1.082 197 A CA -0.208 51.797 52.037 -0.054 0.000 0.785 197 A CB 0.225 19.183 19.000 -0.070 0.000 1.020 197 A HN 0.880 nan 8.150 nan 0.000 0.489 198 K N 0.046 120.451 120.400 0.009 0.000 2.147 198 K HA -0.096 4.225 4.320 0.001 0.000 0.205 198 K C 0.506 177.172 176.600 0.109 0.000 1.049 198 K CA 1.327 57.641 56.287 0.046 0.000 0.936 198 K CB -0.052 32.477 32.500 0.047 0.000 0.722 198 K HN 0.766 nan 8.250 nan 0.000 0.446 199 H N -1.670 117.385 119.070 -0.024 0.000 3.046 199 H HA 0.017 4.575 4.556 0.003 0.000 0.361 199 H C 0.069 175.385 175.328 -0.020 0.000 1.235 199 H CA -0.641 55.403 56.048 -0.007 0.000 1.146 199 H CB 1.403 31.122 29.762 -0.072 0.000 1.859 199 H HN -0.050 nan 8.280 nan 0.000 0.548 200 F N 2.103 121.894 119.950 -0.265 0.000 2.325 200 F HA 0.056 4.584 4.527 0.001 0.000 0.299 200 F C 1.371 177.163 175.800 -0.014 0.000 1.090 200 F CA 0.572 58.476 58.000 -0.159 0.000 1.392 200 F CB -0.477 38.381 39.000 -0.236 0.000 1.053 200 F HN 0.319 nan 8.300 nan 0.000 0.521 201 L N 0.573 121.393 121.223 -0.672 0.000 2.156 201 L HA -0.106 4.235 4.340 0.001 0.000 0.208 201 L C 2.759 179.544 176.870 -0.141 0.000 1.095 201 L CA 1.505 56.099 54.840 -0.411 0.000 0.770 201 L CB -0.723 41.103 42.059 -0.390 0.000 0.914 201 L HN 0.341 nan 8.230 nan 0.000 0.439 202 E N 0.545 120.696 120.200 -0.082 0.000 2.038 202 E HA -0.328 4.022 4.350 0.001 0.000 0.195 202 E C 2.214 178.744 176.600 -0.115 0.000 1.000 202 E CA 1.803 58.156 56.400 -0.079 0.000 0.803 202 E CB -0.086 29.593 29.700 -0.036 0.000 0.750 202 E HN 0.232 nan 8.360 nan 0.000 0.448 203 M N 1.035 120.577 119.600 -0.096 0.000 2.106 203 M HA -0.158 4.322 4.480 0.001 0.000 0.259 203 M C 2.262 178.488 176.300 -0.122 0.000 1.068 203 M CA 1.336 56.568 55.300 -0.113 0.000 1.100 203 M CB -0.484 32.063 32.600 -0.089 0.000 1.351 203 M HN 0.314 nan 8.290 nan 0.000 0.404 204 L N -0.743 120.433 121.223 -0.078 0.000 2.046 204 L HA -0.168 4.172 4.340 0.001 0.000 0.208 204 L C 2.061 178.890 176.870 -0.068 0.000 1.077 204 L CA 1.425 56.247 54.840 -0.030 0.000 0.747 204 L CB -0.215 41.865 42.059 0.035 0.000 0.896 204 L HN 0.364 nan 8.230 nan 0.000 0.432 205 I N -1.285 119.220 120.570 -0.108 0.000 2.584 205 I HA -0.185 3.986 4.170 0.001 0.000 0.255 205 I C 1.977 177.816 176.117 -0.462 0.000 1.145 205 I CA 0.472 61.639 61.300 -0.221 0.000 1.462 205 I CB -0.119 37.840 38.000 -0.070 0.000 1.102 205 I HN 0.239 nan 8.210 nan 0.000 0.433 206 M N 0.568 119.877 119.600 -0.485 0.000 2.619 206 M HA -0.033 4.448 4.480 0.001 0.000 0.251 206 M C 2.373 178.122 176.300 -0.918 0.000 1.106 206 M CA 0.924 55.718 55.300 -0.845 0.000 1.086 206 M CB -1.057 31.229 32.600 -0.523 0.000 1.465 206 M HN 0.306 nan 8.290 nan 0.000 0.506 207 S N -0.916 114.468 115.700 -0.526 0.000 2.474 207 S HA -0.156 4.315 4.470 0.001 0.000 0.235 207 S C 0.276 174.663 174.600 -0.355 0.000 0.997 207 S CA -0.010 57.986 58.200 -0.340 0.000 0.949 207 S CB -0.769 62.336 63.200 -0.159 0.000 0.766 207 S HN 0.491 nan 8.310 nan 0.000 0.517 208 Y N 1.597 121.625 120.300 -0.455 0.000 3.001 208 Y HA -0.234 4.316 4.550 -0.000 0.000 0.199 208 Y C 1.473 176.913 175.900 -0.767 0.000 1.320 208 Y CA -0.158 57.480 58.100 -0.769 0.000 0.974 208 Y CB -2.964 34.937 38.460 -0.932 0.000 1.291 208 Y HN 0.267 nan 8.280 nan 0.000 0.465 209 S N -0.123 115.409 115.700 -0.279 0.000 2.419 209 S HA -0.215 4.255 4.470 0.001 0.000 0.235 209 S C 1.724 176.315 174.600 -0.015 0.000 1.019 209 S CA 1.516 59.676 58.200 -0.066 0.000 0.982 209 S CB -0.439 62.797 63.200 0.060 0.000 0.789 209 S HN 0.706 nan 8.310 nan 0.000 0.490 210 F N 1.023 121.010 119.950 0.061 0.000 2.365 210 F HA 0.067 4.594 4.527 -0.000 0.000 0.300 210 F C 1.823 177.659 175.800 0.060 0.000 1.090 210 F CA -0.055 57.988 58.000 0.072 0.000 1.408 210 F CB -1.255 37.764 39.000 0.033 0.000 1.060 210 F HN -0.069 nan 8.300 nan 0.000 0.534 211 V N 1.903 121.575 119.914 -0.403 0.000 2.219 211 V HA -0.360 3.760 4.120 0.001 0.000 0.248 211 V C 2.775 178.792 176.094 -0.127 0.000 1.053 211 V CA 2.569 64.680 62.300 -0.313 0.000 1.009 211 V CB -0.918 30.573 31.823 -0.553 0.000 0.636 211 V HN 0.480 nan 8.190 nan 0.000 0.445 212 H N -0.505 118.663 119.070 0.163 0.000 2.357 212 H HA -0.048 4.509 4.556 0.001 0.000 0.301 212 H C 0.053 175.557 175.328 0.294 0.000 1.082 212 H CA 1.826 58.030 56.048 0.260 0.000 1.342 212 H CB -1.910 28.146 29.762 0.490 0.000 1.389 212 H HN 0.428 nan 8.280 nan 0.000 0.511 213 P HA -0.103 nan 4.420 nan 0.000 0.216 213 P C 1.560 179.108 177.300 0.414 0.000 1.150 213 P CA 1.823 65.201 63.100 0.464 0.000 0.837 213 P CB -0.084 31.851 31.700 0.393 0.000 0.786 214 A N -0.794 122.199 122.820 0.288 0.000 1.898 214 A HA -0.140 4.180 4.320 0.001 0.000 0.216 214 A C 2.192 179.866 177.584 0.149 0.000 1.181 214 A CA 1.305 53.476 52.037 0.225 0.000 0.620 214 A CB -1.554 17.584 19.000 0.230 0.000 0.819 214 A HN 0.103 nan 8.150 nan 0.000 0.442 215 I N -0.342 120.248 120.570 0.034 0.000 2.286 215 I HA -0.248 3.923 4.170 0.001 0.000 0.248 215 I C 2.302 178.436 176.117 0.028 0.000 1.115 215 I CA 1.029 62.237 61.300 -0.154 0.000 1.392 215 I CB -0.270 37.344 38.000 -0.644 0.000 1.065 215 I HN 0.274 nan 8.210 nan 0.000 0.418 216 L N -0.653 120.741 121.223 0.286 0.000 2.093 216 L HA -0.200 4.140 4.340 0.001 0.000 0.208 216 L C 2.459 179.593 176.870 0.439 0.000 1.085 216 L CA 1.163 56.365 54.840 0.604 0.000 0.755 216 L CB -0.477 42.117 42.059 0.892 0.000 0.904 216 L HN 0.202 nan 8.230 nan 0.000 0.435 217 F N 0.657 120.578 119.950 -0.048 0.000 2.259 217 F HA -0.033 4.495 4.527 0.001 0.000 0.298 217 F C 2.152 177.715 175.800 -0.395 0.000 1.088 217 F CA 1.185 58.782 58.000 -0.672 0.000 1.358 217 F CB -0.400 38.237 39.000 -0.605 0.000 1.040 217 F HN -0.042 nan 8.300 nan 0.000 0.505 218 G N -0.244 108.427 108.800 -0.216 0.000 2.408 218 G HA2 -0.276 3.684 3.960 0.001 0.000 0.217 218 G HA3 -0.276 3.684 3.960 0.001 0.000 0.217 218 G C 1.684 176.333 174.900 -0.418 0.000 1.150 218 G CA 0.741 45.668 45.100 -0.289 0.000 0.776 218 G HN 0.271 nan 8.290 nan 0.000 0.542 219 R N -0.729 119.443 120.500 -0.548 0.000 2.173 219 R HA 0.123 4.463 4.340 0.001 0.000 0.208 219 R C 0.907 176.597 176.300 -1.017 0.000 1.035 219 R CA 0.411 55.920 56.100 -0.985 0.000 1.004 219 R CB -0.218 29.127 30.300 -1.593 0.000 0.917 219 R HN 0.542 nan 8.270 nan 0.000 0.462 220 W N -1.560 119.645 121.300 -0.158 0.000 2.467 220 W HA 0.456 5.117 4.660 0.001 0.000 0.369 220 W C 1.278 177.803 176.519 0.010 0.000 0.938 220 W CA -0.394 56.964 57.345 0.021 0.000 1.845 220 W CB 0.140 29.763 29.460 0.272 0.000 1.167 220 W HN 0.061 nan 8.180 nan 0.000 0.558 221 G N 1.679 110.256 108.800 -0.371 0.000 2.679 221 G HA2 -0.276 3.684 3.960 0.001 0.000 0.217 221 G HA3 -0.276 3.684 3.960 0.001 0.000 0.217 221 G C 1.198 175.953 174.900 -0.242 0.000 1.267 221 G CA 1.563 46.125 45.100 -0.896 0.000 0.799 221 G HN 0.212 nan 8.290 nan 0.000 0.606 222 S N -0.867 114.763 115.700 -0.117 0.000 2.738 222 S HA 0.245 4.715 4.470 0.001 0.000 0.227 222 S C -0.467 174.244 174.600 0.184 0.000 1.311 222 S CA -0.837 57.398 58.200 0.058 0.000 1.249 222 S CB -0.080 63.119 63.200 -0.002 0.000 1.030 222 S HN 0.394 nan 8.310 nan 0.000 0.512 223 W N 4.386 125.763 121.300 0.129 0.000 2.446 223 W HA 0.245 4.906 4.660 0.001 0.000 0.316 223 W C 0.323 176.933 176.519 0.151 0.000 1.376 223 W CA -0.778 56.684 57.345 0.196 0.000 1.300 223 W CB 0.284 29.974 29.460 0.384 0.000 1.351 223 W HN 0.537 nan 8.180 nan 0.000 0.530 224 D N 3.090 123.343 120.400 -0.246 0.000 2.221 224 D HA -0.066 4.575 4.640 0.001 0.000 0.204 224 D C 1.632 177.599 176.300 -0.555 0.000 0.982 224 D CA 1.446 55.262 54.000 -0.307 0.000 0.857 224 D CB -0.529 40.163 40.800 -0.180 0.000 0.934 224 D HN 0.737 nan 8.370 nan 0.000 0.475 225 G N -0.700 107.355 108.800 -1.242 0.000 2.145 225 G HA2 -0.178 3.783 3.960 0.001 0.000 0.176 225 G HA3 -0.178 3.783 3.960 0.001 0.000 0.176 225 G C -0.252 174.201 174.900 -0.746 0.000 1.013 225 G CA -0.232 44.134 45.100 -1.224 0.000 0.689 225 G HN 0.314 nan 8.290 nan 0.000 0.506 226 K N 0.772 120.799 120.400 -0.620 0.000 2.259 226 K HA 0.581 4.901 4.320 0.001 0.000 0.252 226 K C -2.379 174.361 176.600 0.233 0.000 0.936 226 K CA -1.852 54.364 56.287 -0.119 0.000 0.810 226 K CB 2.915 35.379 32.500 -0.059 0.000 1.143 226 K HN 0.158 nan 8.250 nan 0.000 0.427 227 P HA 0.167 nan 4.420 nan 0.000 0.275 227 P C -0.382 177.080 177.300 0.271 0.000 1.266 227 P CA -0.480 62.801 63.100 0.302 0.000 0.793 227 P CB 0.639 32.438 31.700 0.166 0.000 1.074 228 V N -4.515 115.532 119.914 0.220 0.000 2.823 228 V HA 0.352 4.473 4.120 0.001 0.000 0.312 228 V C -1.924 174.237 176.094 0.112 0.000 1.072 228 V CA -2.367 60.037 62.300 0.174 0.000 0.937 228 V CB 0.951 32.897 31.823 0.204 0.000 1.013 228 V HN 0.245 nan 8.190 nan 0.000 0.430 229 P HA -0.165 nan 4.420 nan 0.000 0.217 229 P C 0.245 177.580 177.300 0.059 0.000 1.162 229 P CA 2.215 65.353 63.100 0.064 0.000 0.901 229 P CB 0.161 31.894 31.700 0.055 0.000 0.793 230 E N -3.158 117.081 120.200 0.065 0.000 2.456 230 E HA 0.615 4.965 4.350 0.001 0.000 0.278 230 E C -1.308 175.339 176.600 0.077 0.000 1.034 230 E CA -1.293 55.143 56.400 0.059 0.000 0.846 230 E CB 0.593 30.322 29.700 0.049 0.000 1.460 230 E HN -0.076 nan 8.360 nan 0.000 0.463 231 A N 1.951 124.815 122.820 0.074 0.000 2.526 231 A HA 0.279 4.599 4.320 0.001 0.000 0.267 231 A C -1.918 175.739 177.584 0.122 0.000 1.095 231 A CA -0.652 51.449 52.037 0.106 0.000 0.775 231 A CB -0.821 18.230 19.000 0.084 0.000 1.036 231 A HN 0.418 nan 8.150 nan 0.000 0.510 232 P HA 0.266 nan 4.420 nan 0.000 0.274 232 P C -0.267 177.156 177.300 0.205 0.000 1.237 232 P CA -0.391 62.770 63.100 0.102 0.000 0.793 232 P CB 0.601 32.276 31.700 -0.042 0.000 0.977 233 L N 1.810 123.118 121.223 0.142 0.000 2.514 233 L HA -0.021 4.319 4.340 0.001 0.000 0.280 233 L C 1.794 178.782 176.870 0.197 0.000 1.223 233 L CA -0.044 54.885 54.840 0.148 0.000 0.864 233 L CB -0.344 41.769 42.059 0.089 0.000 1.118 233 L HN 0.354 nan 8.230 nan 0.000 0.494 234 F N 2.238 122.096 119.950 -0.154 0.000 2.050 234 F HA -0.088 4.440 4.527 0.001 0.000 0.284 234 F C 1.859 177.410 175.800 -0.415 0.000 1.194 234 F CA 0.951 58.608 58.000 -0.572 0.000 1.131 234 F CB -0.491 38.025 39.000 -0.807 0.000 1.009 234 F HN 0.341 nan 8.300 nan 0.000 0.487 235 Y N 0.520 120.615 120.300 -0.341 0.000 2.145 235 Y HA -0.189 4.361 4.550 0.001 0.000 0.286 235 Y C 2.513 178.264 175.900 -0.247 0.000 1.145 235 Y CA 1.582 59.383 58.100 -0.498 0.000 1.148 235 Y CB -0.765 37.175 38.460 -0.867 0.000 0.981 235 Y HN 0.248 nan 8.280 nan 0.000 0.507 236 Q N -0.493 119.348 119.800 0.068 0.000 2.488 236 Q HA -0.022 4.318 4.340 0.001 0.000 0.211 236 Q C 1.689 177.681 176.000 -0.013 0.000 0.967 236 Q CA 0.830 56.656 55.803 0.039 0.000 0.926 236 Q CB -0.057 28.737 28.738 0.093 0.000 0.992 236 Q HN 0.549 nan 8.270 nan 0.000 0.506 237 G N 1.229 110.017 108.800 -0.020 0.000 3.434 237 G HA2 0.233 4.193 3.960 0.001 0.000 0.258 237 G HA3 0.233 4.193 3.960 0.001 0.000 0.258 237 G C 0.555 175.422 174.900 -0.055 0.000 1.128 237 G CA -0.333 44.754 45.100 -0.020 0.000 0.792 237 G HN 0.269 nan 8.290 nan 0.000 0.539 238 I N -0.750 119.785 120.570 -0.059 0.000 2.720 238 I HA 0.453 4.623 4.170 0.001 0.000 0.287 238 I C -0.229 175.944 176.117 0.093 0.000 1.090 238 I CA -1.129 60.147 61.300 -0.040 0.000 1.384 238 I CB 0.990 38.960 38.000 -0.050 0.000 1.420 238 I HN -0.040 nan 8.210 nan 0.000 0.575 239 D N 3.447 123.864 120.400 0.028 0.000 2.478 239 D HA 0.080 4.720 4.640 0.001 0.000 0.263 239 D C 0.520 176.795 176.300 -0.043 0.000 1.153 239 D CA -0.505 53.495 54.000 -0.000 0.000 1.038 239 D CB 0.936 41.679 40.800 -0.094 0.000 1.120 239 D HN 0.724 nan 8.370 nan 0.000 0.564 240 Q N 0.297 119.935 119.800 -0.270 0.000 2.084 240 Q HA -0.086 4.254 4.340 0.001 0.000 0.202 240 Q C 1.968 177.885 176.000 -0.138 0.000 0.978 240 Q CA 2.487 58.090 55.803 -0.334 0.000 0.844 240 Q CB -0.833 27.665 28.738 -0.400 0.000 0.898 240 Q HN 0.613 nan 8.270 nan 0.000 0.426 241 A N -0.827 121.926 122.820 -0.113 0.000 1.978 241 A HA -0.180 4.141 4.320 0.001 0.000 0.220 241 A C 2.220 179.782 177.584 -0.037 0.000 1.170 241 A CA 1.976 53.971 52.037 -0.071 0.000 0.636 241 A CB -0.886 18.069 19.000 -0.075 0.000 0.810 241 A HN 0.502 nan 8.150 nan 0.000 0.448 242 T N -0.070 114.465 114.554 -0.032 0.000 2.904 242 T HA 0.124 4.475 4.350 0.001 0.000 0.267 242 T C 2.158 176.873 174.700 0.024 0.000 1.059 242 T CA 1.126 63.225 62.100 -0.001 0.000 1.137 242 T CB -0.271 68.580 68.868 -0.029 0.000 0.879 242 T HN 0.573 nan 8.240 nan 0.000 0.467 243 A N 1.882 124.728 122.820 0.042 0.000 1.969 243 A HA -0.101 4.219 4.320 0.001 0.000 0.218 243 A C 2.033 179.627 177.584 0.017 0.000 1.169 243 A CA 1.386 53.463 52.037 0.066 0.000 0.635 243 A CB -0.431 18.656 19.000 0.145 0.000 0.810 243 A HN 0.299 nan 8.150 nan 0.000 0.445 244 D N -0.835 119.557 120.400 -0.013 0.000 2.117 244 D HA -0.124 4.516 4.640 0.001 0.000 0.198 244 D C 1.815 178.094 176.300 -0.035 0.000 0.982 244 D CA 1.612 55.593 54.000 -0.031 0.000 0.828 244 D CB -0.387 40.389 40.800 -0.040 0.000 0.967 244 D HN 0.408 nan 8.370 nan 0.000 0.464 245 M N 0.349 119.936 119.600 -0.021 0.000 2.108 245 M HA -0.105 4.376 4.480 0.001 0.000 0.261 245 M C 1.785 178.035 176.300 -0.084 0.000 1.066 245 M CA 1.349 56.630 55.300 -0.031 0.000 1.107 245 M CB -0.418 32.200 32.600 0.029 0.000 1.356 245 M HN -0.040 nan 8.290 nan 0.000 0.406 246 L N -1.114 120.094 121.223 -0.026 0.000 2.093 246 L HA -0.181 4.160 4.340 0.001 0.000 0.208 246 L C 2.158 178.959 176.870 -0.117 0.000 1.085 246 L CA 1.602 56.440 54.840 -0.003 0.000 0.755 246 L CB -1.109 41.028 42.059 0.131 0.000 0.904 246 L HN 0.334 nan 8.230 nan 0.000 0.435 247 T N -0.261 114.252 114.554 -0.069 0.000 2.777 247 T HA -0.134 4.217 4.350 0.001 0.000 0.266 247 T C 2.073 176.705 174.700 -0.113 0.000 1.040 247 T CA 1.174 63.237 62.100 -0.061 0.000 1.141 247 T CB -0.280 68.570 68.868 -0.030 0.000 0.868 247 T HN 0.423 nan 8.240 nan 0.000 0.444 248 A N 0.963 123.706 122.820 -0.129 0.000 1.873 248 A HA -0.182 4.138 4.320 0.001 0.000 0.218 248 A C 2.696 180.153 177.584 -0.211 0.000 1.193 248 A CA 1.837 53.794 52.037 -0.133 0.000 0.629 248 A CB -1.416 17.518 19.000 -0.109 0.000 0.826 248 A HN 0.641 nan 8.150 nan 0.000 0.447 249 C N -1.062 117.990 119.300 -0.414 0.000 2.435 249 C HA -0.011 4.449 4.460 0.001 0.000 0.279 249 C C 3.307 177.924 174.990 -0.623 0.000 1.321 249 C CA 1.238 59.851 59.018 -0.675 0.000 1.752 249 C CB -1.171 25.733 27.740 -1.393 0.000 1.959 249 C HN 0.714 nan 8.230 nan 0.000 0.500 250 S N 1.361 116.775 115.700 -0.478 0.000 2.387 250 S HA -0.115 4.355 4.470 0.001 0.000 0.226 250 S C 1.719 176.330 174.600 0.018 0.000 1.026 250 S CA 1.454 59.621 58.200 -0.056 0.000 0.972 250 S CB -0.362 62.859 63.200 0.036 0.000 0.814 250 S HN 0.617 nan 8.310 nan 0.000 0.477 251 N N 1.668 120.352 118.700 -0.027 0.000 2.142 251 N HA -0.052 4.688 4.740 0.001 0.000 0.186 251 N C 1.661 177.190 175.510 0.033 0.000 1.023 251 N CA 1.346 54.402 53.050 0.010 0.000 0.852 251 N CB -0.540 37.942 38.487 -0.008 0.000 0.998 251 N HN 0.626 nan 8.380 nan 0.000 0.424 252 E N 0.153 120.367 120.200 0.022 0.000 2.118 252 E HA -0.120 4.231 4.350 0.001 0.000 0.195 252 E C 1.959 178.699 176.600 0.234 0.000 0.992 252 E CA 0.822 57.280 56.400 0.096 0.000 0.804 252 E CB -0.099 29.655 29.700 0.091 0.000 0.741 252 E HN 0.340 nan 8.360 nan 0.000 0.458 253 C N 0.952 120.380 119.300 0.214 0.000 2.413 253 C HA -0.125 4.336 4.460 0.001 0.000 0.276 253 C C 2.452 177.551 174.990 0.183 0.000 1.236 253 C CA 0.683 59.844 59.018 0.239 0.000 1.735 253 C CB -0.595 27.176 27.740 0.051 0.000 2.031 253 C HN 0.386 nan 8.230 nan 0.000 0.474 254 K N 0.574 121.042 120.400 0.113 0.000 2.057 254 K HA -0.141 4.180 4.320 0.001 0.000 0.207 254 K C 1.577 178.216 176.600 0.065 0.000 1.049 254 K CA 1.548 57.880 56.287 0.074 0.000 0.931 254 K CB -0.254 32.281 32.500 0.058 0.000 0.714 254 K HN 0.476 nan 8.250 nan 0.000 0.440 255 D N 0.443 120.886 120.400 0.071 0.000 2.104 255 D HA -0.152 4.489 4.640 0.001 0.000 0.194 255 D C 1.939 178.263 176.300 0.040 0.000 0.994 255 D CA 1.098 55.126 54.000 0.046 0.000 0.830 255 D CB -0.291 40.532 40.800 0.040 0.000 0.959 255 D HN -0.050 nan 8.370 nan 0.000 0.452 256 V N 1.362 121.322 119.914 0.077 0.000 2.358 256 V HA -0.209 3.911 4.120 0.001 0.000 0.246 256 V C 2.520 178.635 176.094 0.035 0.000 1.047 256 V CA 1.676 64.001 62.300 0.042 0.000 1.035 256 V CB -0.803 31.051 31.823 0.051 0.000 0.658 256 V HN 0.176 nan 8.190 nan 0.000 0.452 257 A N 0.663 123.519 122.820 0.060 0.000 1.858 257 A HA -0.243 4.077 4.320 0.001 0.000 0.216 257 A C 2.107 179.679 177.584 -0.020 0.000 1.190 257 A CA 2.120 54.162 52.037 0.009 0.000 0.617 257 A CB -0.725 18.282 19.000 0.011 0.000 0.827 257 A HN 0.585 nan 8.150 nan 0.000 0.443 258 N N 0.478 119.175 118.700 -0.004 0.000 2.069 258 N HA -0.142 4.598 4.740 0.001 0.000 0.191 258 N C 1.878 177.376 175.510 -0.021 0.000 1.031 258 N CA 1.705 54.747 53.050 -0.013 0.000 0.852 258 N CB -0.630 37.856 38.487 -0.002 0.000 1.018 258 N HN 0.482 nan 8.380 nan 0.000 0.423 259 A N 0.952 123.762 122.820 -0.018 0.000 1.969 259 A HA -0.017 4.304 4.320 0.001 0.000 0.218 259 A C 2.333 179.897 177.584 -0.033 0.000 1.169 259 A CA 0.716 52.739 52.037 -0.024 0.000 0.635 259 A CB -0.515 18.471 19.000 -0.024 0.000 0.810 259 A HN 0.207 nan 8.150 nan 0.000 0.445 260 I N -0.981 119.563 120.570 -0.042 0.000 2.252 260 I HA -0.262 3.908 4.170 0.001 0.000 0.245 260 I C 2.685 178.761 176.117 -0.068 0.000 1.102 260 I CA 1.328 62.593 61.300 -0.058 0.000 1.385 260 I CB -0.256 37.696 38.000 -0.081 0.000 1.064 260 I HN 0.322 nan 8.210 nan 0.000 0.414 261 M N 0.093 119.651 119.600 -0.071 0.000 2.175 261 M HA -0.173 4.308 4.480 0.001 0.000 0.264 261 M C 2.491 178.766 176.300 -0.043 0.000 1.063 261 M CA 1.830 57.089 55.300 -0.068 0.000 1.119 261 M CB -0.394 32.168 32.600 -0.063 0.000 1.377 261 M HN 0.321 nan 8.290 nan 0.000 0.415 262 A N 0.184 122.985 122.820 -0.033 0.000 1.873 262 A HA 0.008 4.329 4.320 0.001 0.000 0.215 262 A C 2.299 179.870 177.584 -0.021 0.000 1.186 262 A CA 1.792 53.815 52.037 -0.023 0.000 0.616 262 A CB -0.806 18.182 19.000 -0.019 0.000 0.823 262 A HN 0.480 nan 8.150 nan 0.000 0.442 263 A N -1.854 120.952 122.820 -0.024 0.000 1.970 263 A HA 0.129 4.449 4.320 0.001 0.000 0.216 263 A C 0.912 178.486 177.584 -0.016 0.000 1.170 263 A CA 1.185 53.210 52.037 -0.020 0.000 0.645 263 A CB -0.493 18.494 19.000 -0.022 0.000 0.816 263 A HN 0.563 nan 8.150 nan 0.000 0.447 264 C N 1.590 120.877 119.300 -0.022 0.000 2.437 264 C HA 0.475 4.936 4.460 0.001 0.000 0.307 264 C C -2.619 172.359 174.990 -0.020 0.000 1.093 264 C CA -1.688 57.321 59.018 -0.014 0.000 1.463 264 C CB 0.684 28.418 27.740 -0.010 0.000 1.926 264 C HN 0.386 nan 8.230 nan 0.000 0.420 265 P HA 0.346 nan 4.420 nan 0.000 0.274 265 P C 0.809 178.111 177.300 0.002 0.000 1.231 265 P CA 1.039 64.134 63.100 -0.008 0.000 0.790 265 P CB 0.859 32.559 31.700 -0.001 0.000 0.951 266 G N 1.326 110.127 108.800 0.002 0.000 2.175 266 G HA2 -0.181 3.780 3.960 0.001 0.000 0.244 266 G HA3 -0.181 3.780 3.960 0.001 0.000 0.244 266 G C -0.014 174.906 174.900 0.032 0.000 0.982 266 G CA -0.406 44.707 45.100 0.021 0.000 0.641 266 G HN 0.626 nan 8.290 nan 0.000 0.527 267 N N 1.374 120.061 118.700 -0.021 0.000 2.558 267 N HA 0.349 5.089 4.740 0.001 0.000 0.242 267 N C -1.611 173.774 175.510 -0.208 0.000 0.979 267 N CA -0.390 52.587 53.050 -0.122 0.000 0.931 267 N CB 1.556 39.901 38.487 -0.235 0.000 1.122 267 N HN 0.208 nan 8.380 nan 0.000 0.508 268 D N 2.606 122.939 120.400 -0.111 0.000 2.365 268 D HA 0.158 4.798 4.640 0.001 0.000 0.237 268 D C -0.072 176.158 176.300 -0.116 0.000 1.190 268 D CA -0.272 53.681 54.000 -0.078 0.000 0.867 268 D CB 0.710 41.508 40.800 -0.002 0.000 1.050 268 D HN 0.279 nan 8.370 nan 0.000 0.491 269 L N 2.996 124.138 121.223 -0.135 0.000 3.141 269 L HA 0.114 4.454 4.340 0.001 0.000 0.267 269 L C 1.808 178.642 176.870 -0.059 0.000 1.281 269 L CA -0.015 54.755 54.840 -0.117 0.000 1.037 269 L CB 0.208 42.170 42.059 -0.161 0.000 1.407 269 L HN 0.339 nan 8.230 nan 0.000 0.566 270 S N -3.024 112.652 115.700 -0.039 0.000 2.522 270 S HA -0.013 4.458 4.470 0.001 0.000 0.227 270 S C 1.089 175.682 174.600 -0.010 0.000 0.986 270 S CA 0.440 58.628 58.200 -0.020 0.000 0.929 270 S CB -0.057 63.135 63.200 -0.014 0.000 0.769 270 S HN 0.294 nan 8.310 nan 0.000 0.529 271 D N 1.360 121.753 120.400 -0.012 0.000 2.325 271 D HA 0.233 4.873 4.640 0.001 0.000 0.225 271 D C -0.433 175.862 176.300 -0.009 0.000 1.096 271 D CA -0.009 53.989 54.000 -0.003 0.000 0.844 271 D CB 0.484 41.283 40.800 -0.001 0.000 0.925 271 D HN 0.220 nan 8.370 nan 0.000 0.513 272 V N 1.311 121.212 119.914 -0.021 0.000 2.427 272 V HA 0.183 4.303 4.120 0.001 0.000 0.268 272 V C 0.642 176.746 176.094 0.016 0.000 1.046 272 V CA -0.122 62.159 62.300 -0.032 0.000 0.970 272 V CB 1.191 32.991 31.823 -0.037 0.000 1.001 272 V HN -0.123 nan 8.190 nan 0.000 0.476 273 K N 2.504 122.935 120.400 0.052 0.000 2.313 273 K HA 0.459 4.779 4.320 0.001 0.000 0.235 273 K C -0.717 175.990 176.600 0.178 0.000 1.035 273 K CA -0.978 55.378 56.287 0.115 0.000 0.868 273 K CB 1.413 34.016 32.500 0.171 0.000 1.232 273 K HN 0.584 nan 8.250 nan 0.000 0.459 274 D N 1.314 121.807 120.400 0.154 0.000 2.304 274 D HA 0.065 4.705 4.640 0.001 0.000 0.247 274 D C 0.927 177.349 176.300 0.204 0.000 1.089 274 D CA 0.089 54.190 54.000 0.168 0.000 0.910 274 D CB 1.384 42.265 40.800 0.134 0.000 1.199 274 D HN 0.446 nan 8.370 nan 0.000 0.426 275 I N 2.257 122.886 120.570 0.098 0.000 2.493 275 I HA -0.293 3.877 4.170 0.001 0.000 0.254 275 I C 1.808 178.046 176.117 0.202 0.000 1.160 275 I CA 1.021 62.268 61.300 -0.088 0.000 1.445 275 I CB 0.063 37.795 38.000 -0.447 0.000 1.086 275 I HN 0.422 nan 8.210 nan 0.000 0.433 276 Y N 1.287 121.637 120.300 0.083 0.000 2.163 276 Y HA -0.256 4.295 4.550 0.000 0.000 0.288 276 Y C 2.443 178.338 175.900 -0.009 0.000 1.136 276 Y CA 1.818 59.988 58.100 0.117 0.000 1.147 276 Y CB -0.665 37.851 38.460 0.093 0.000 0.987 276 Y HN 0.224 nan 8.280 nan 0.000 0.509 277 Q N -1.052 118.612 119.800 -0.226 0.000 2.508 277 Q HA -0.185 4.155 4.340 0.001 0.000 0.214 277 Q C -0.295 175.428 176.000 -0.462 0.000 0.979 277 Q CA 0.394 55.935 55.803 -0.436 0.000 0.911 277 Q CB -0.299 28.353 28.738 -0.144 0.000 0.969 277 Q HN 0.493 nan 8.270 nan 0.000 0.504 278 W N 1.685 122.739 121.300 -0.409 0.000 2.357 278 W HA 0.278 4.937 4.660 -0.002 0.000 0.317 278 W C -1.499 174.892 176.519 -0.214 0.000 1.101 278 W CA -0.394 56.820 57.345 -0.219 0.000 1.380 278 W CB -0.219 29.293 29.460 0.087 0.000 1.266 278 W HN 0.076 nan 8.180 nan 0.000 0.419 279 Y N 4.988 124.980 120.300 -0.515 0.000 2.365 279 Y HA 0.326 4.878 4.550 0.003 0.000 0.327 279 Y C -0.173 175.498 175.900 -0.382 0.000 1.356 279 Y CA -2.086 55.644 58.100 -0.617 0.000 1.331 279 Y CB -0.600 37.608 38.460 -0.420 0.000 1.298 279 Y HN 0.804 nan 8.280 nan 0.000 0.456 292 D N 0.830 121.093 120.400 -0.228 0.000 2.664 292 D HA 0.101 4.742 4.640 0.001 0.000 0.292 292 D C 0.761 176.866 176.300 -0.325 0.000 1.214 292 D CA -0.383 53.260 54.000 -0.594 0.000 0.932 292 D CB 1.095 41.528 40.800 -0.612 0.000 1.420 292 D HN 0.315 nan 8.370 nan 0.000 0.471 293 L N 0.146 121.074 121.223 -0.492 0.000 1.990 293 L HA -0.149 4.191 4.340 0.001 0.000 0.213 293 L C 2.289 179.228 176.870 0.115 0.000 1.072 293 L CA 1.837 56.681 54.840 0.006 0.000 0.755 293 L CB -1.161 40.911 42.059 0.022 0.000 0.889 293 L HN 0.625 nan 8.230 nan 0.000 0.432 294 Y N 0.013 120.297 120.300 -0.027 0.000 2.040 294 Y HA -0.373 4.177 4.550 0.000 0.000 0.275 294 Y C 2.619 178.494 175.900 -0.043 0.000 1.171 294 Y CA 2.515 60.583 58.100 -0.053 0.000 1.123 294 Y CB -0.688 37.694 38.460 -0.130 0.000 0.963 294 Y HN 0.478 nan 8.280 nan 0.000 0.493 295 H N -0.566 118.486 119.070 -0.030 0.000 2.457 295 H HA 0.050 4.606 4.556 0.000 0.000 0.294 295 H C 2.251 177.555 175.328 -0.040 0.000 1.064 295 H CA 1.117 57.129 56.048 -0.060 0.000 1.330 295 H CB -0.461 29.421 29.762 0.200 0.000 1.395 295 H HN 0.477 nan 8.280 nan 0.000 0.541 296 A N 0.509 123.419 122.820 0.150 0.000 1.930 296 A HA -0.099 4.221 4.320 0.001 0.000 0.217 296 A C 2.230 179.847 177.584 0.056 0.000 1.175 296 A CA 1.330 53.437 52.037 0.117 0.000 0.627 296 A CB -0.509 18.658 19.000 0.279 0.000 0.815 296 A HN 0.345 nan 8.150 nan 0.000 0.443 297 I N -0.140 120.469 120.570 0.066 0.000 2.235 297 I HA -0.173 3.997 4.170 0.001 0.000 0.241 297 I C 2.862 179.040 176.117 0.101 0.000 1.085 297 I CA 1.703 63.090 61.300 0.145 0.000 1.378 297 I CB -0.620 37.443 38.000 0.106 0.000 1.076 297 I HN 0.484 nan 8.210 nan 0.000 0.415 298 T N -2.175 112.291 114.554 -0.146 0.000 2.821 298 T HA -0.153 4.198 4.350 0.001 0.000 0.267 298 T C 1.576 176.240 174.700 -0.061 0.000 1.046 298 T CA 1.542 63.535 62.100 -0.177 0.000 1.139 298 T CB -0.975 67.591 68.868 -0.504 0.000 0.871 298 T HN 0.424 nan 8.240 nan 0.000 0.454 299 T N -0.125 114.397 114.554 -0.054 0.000 3.287 299 T HA 0.275 4.625 4.350 0.001 0.000 0.253 299 T C 0.127 174.797 174.700 -0.051 0.000 0.975 299 T CA -0.825 61.261 62.100 -0.022 0.000 0.912 299 T CB -0.740 68.134 68.868 0.011 0.000 1.071 299 T HN 0.210 nan 8.240 nan 0.000 0.578 300 N N 1.437 120.100 118.700 -0.061 0.000 2.426 300 N HA 0.300 5.040 4.740 0.001 0.000 0.257 300 N C 0.687 176.110 175.510 -0.146 0.000 1.002 300 N CA -0.581 52.353 53.050 -0.193 0.000 0.942 300 N CB 1.372 39.584 38.487 -0.459 0.000 1.112 300 N HN 0.262 nan 8.380 nan 0.000 0.499 301 K N 0.867 121.190 120.400 -0.129 0.000 2.515 301 K HA -0.033 4.288 4.320 0.001 0.000 0.196 301 K C 1.105 177.660 176.600 -0.076 0.000 1.038 301 K CA 0.429 56.674 56.287 -0.070 0.000 0.967 301 K CB 0.203 32.666 32.500 -0.060 0.000 0.780 301 K HN 0.342 nan 8.250 nan 0.000 0.483 302 S N -0.266 115.320 115.700 -0.191 0.000 2.558 302 S HA 0.000 4.471 4.470 0.001 0.000 0.217 302 S C 0.376 174.958 174.600 -0.029 0.000 0.975 302 S CA 0.201 58.291 58.200 -0.183 0.000 0.912 302 S CB 0.151 63.146 63.200 -0.342 0.000 0.776 302 S HN 0.272 nan 8.310 nan 0.000 0.526 303 Y N 2.041 122.358 120.300 0.028 0.000 2.612 303 Y HA 0.351 4.901 4.550 0.000 0.000 0.250 303 Y C 0.414 176.398 175.900 0.140 0.000 1.175 303 Y CA -1.221 56.952 58.100 0.121 0.000 1.205 303 Y CB -0.369 38.153 38.460 0.103 0.000 1.201 303 Y HN 0.298 nan 8.280 nan 0.000 0.532 304 K N -0.158 120.369 120.400 0.212 0.000 2.416 304 K HA 0.401 4.722 4.320 0.001 0.000 0.283 304 K C 1.155 177.842 176.600 0.145 0.000 1.037 304 K CA 0.650 57.025 56.287 0.146 0.000 0.995 304 K CB 0.463 33.014 32.500 0.085 0.000 0.938 304 K HN 0.287 nan 8.250 nan 0.000 0.475 305 G N 2.954 111.830 108.800 0.127 0.000 2.179 305 G HA2 -0.269 3.692 3.960 0.001 0.000 0.257 305 G HA3 -0.269 3.692 3.960 0.001 0.000 0.257 305 G C -0.107 174.864 174.900 0.118 0.000 1.010 305 G CA 0.256 45.420 45.100 0.106 0.000 0.736 305 G HN 0.562 nan 8.290 nan 0.000 0.513 306 L N 0.591 121.912 121.223 0.163 0.000 2.265 306 L HA 0.596 4.937 4.340 0.001 0.000 0.288 306 L C 0.874 177.807 176.870 0.105 0.000 1.058 306 L CA -1.016 53.915 54.840 0.152 0.000 0.809 306 L CB 1.247 43.471 42.059 0.275 0.000 1.179 306 L HN 0.163 nan 8.230 nan 0.000 0.429 307 V N -0.768 119.169 119.914 0.037 0.000 2.919 307 V HA 0.481 4.601 4.120 0.001 0.000 0.316 307 V C -0.040 176.026 176.094 -0.046 0.000 1.077 307 V CA -1.065 61.272 62.300 0.061 0.000 0.977 307 V CB 1.434 33.307 31.823 0.085 0.000 1.039 307 V HN 0.599 nan 8.190 nan 0.000 0.441 308 H N 1.860 120.963 119.070 0.055 0.000 2.836 308 H HA 0.324 4.880 4.556 0.001 0.000 0.368 308 H C -2.351 172.947 175.328 -0.050 0.000 1.164 308 H CA -0.127 55.951 56.048 0.050 0.000 1.425 308 H CB 0.314 30.260 29.762 0.307 0.000 1.414 308 H HN 0.575 nan 8.280 nan 0.000 0.614 309 P HA 0.067 nan 4.420 nan 0.000 0.276 309 P C -1.097 176.139 177.300 -0.106 0.000 1.264 309 P CA -0.141 62.936 63.100 -0.039 0.000 0.769 309 P CB 0.471 32.161 31.700 -0.017 0.000 0.840 310 V N 1.220 121.080 119.914 -0.090 0.000 2.864 310 V HA 0.808 4.928 4.120 0.001 0.000 0.314 310 V C -0.449 175.575 176.094 -0.117 0.000 1.073 310 V CA -1.161 61.056 62.300 -0.139 0.000 0.956 310 V CB 2.308 34.089 31.823 -0.070 0.000 1.023 310 V HN 0.524 nan 8.190 nan 0.000 0.435 311 K N 2.375 122.693 120.400 -0.137 0.000 2.426 311 K HA 0.904 5.224 4.320 0.001 0.000 0.251 311 K C -0.544 176.022 176.600 -0.057 0.000 0.941 311 K CA -0.548 55.689 56.287 -0.084 0.000 0.808 311 K CB 2.426 34.876 32.500 -0.083 0.000 1.265 311 K HN 1.179 nan 8.250 nan 0.000 0.432 312 A N 2.135 124.938 122.820 -0.028 0.000 2.450 312 A HA 0.488 4.808 4.320 0.001 0.000 0.255 312 A C 0.279 177.864 177.584 0.003 0.000 1.096 312 A CA -0.257 51.775 52.037 -0.008 0.000 0.778 312 A CB -0.114 18.885 19.000 -0.002 0.000 1.031 312 A HN 0.749 nan 8.150 nan 0.000 0.494 313 V N -0.414 119.511 119.914 0.018 0.000 3.087 313 V HA 0.551 4.672 4.120 0.001 0.000 0.311 313 V C -0.210 175.904 176.094 0.034 0.000 1.333 313 V CA -1.036 61.283 62.300 0.031 0.000 1.054 313 V CB 1.044 32.900 31.823 0.056 0.000 1.123 313 V HN 0.702 nan 8.190 nan 0.000 0.473 314 D N 0.789 121.210 120.400 0.036 0.000 2.434 314 D HA 0.365 5.006 4.640 0.001 0.000 0.252 314 D C 1.194 177.518 176.300 0.040 0.000 1.185 314 D CA 1.939 55.957 54.000 0.030 0.000 0.886 314 D CB 0.503 41.316 40.800 0.023 0.000 1.148 314 D HN 1.667 nan 8.370 nan 0.000 0.483 315 G N 2.425 111.247 108.800 0.035 0.000 2.179 315 G HA2 0.001 3.961 3.960 0.001 0.000 0.257 315 G HA3 0.001 3.961 3.960 0.001 0.000 0.257 315 G C 0.699 175.631 174.900 0.053 0.000 1.010 315 G CA 0.356 45.479 45.100 0.040 0.000 0.736 315 G HN 1.186 nan 8.290 nan 0.000 0.513 316 G N -2.698 106.134 108.800 0.053 0.000 2.334 316 G HA2 0.550 4.511 3.960 0.001 0.000 0.249 316 G HA3 0.550 4.511 3.960 0.001 0.000 0.249 316 G C -0.402 174.528 174.900 0.051 0.000 1.327 316 G CA 0.469 45.604 45.100 0.059 0.000 0.979 316 G HN 1.914 nan 8.290 nan 0.000 0.471 317 V N -1.911 118.034 119.914 0.051 0.000 2.555 317 V HA 0.955 5.075 4.120 0.001 0.000 0.302 317 V C 0.414 176.489 176.094 -0.033 0.000 1.038 317 V CA 0.045 62.349 62.300 0.007 0.000 0.887 317 V CB 0.979 32.798 31.823 -0.007 0.000 0.991 317 V HN 2.374 nan 8.190 nan 0.000 0.434 318 A N 5.400 128.156 122.820 -0.106 0.000 2.294 318 A HA 0.956 5.276 4.320 0.001 0.000 0.330 318 A C -2.595 174.610 177.584 -0.631 0.000 1.133 318 A CA -2.176 49.687 52.037 -0.290 0.000 0.836 318 A CB 0.944 19.919 19.000 -0.042 0.000 1.190 318 A HN 0.808 nan 8.150 nan 0.000 0.492 319 P HA 0.067 nan 4.420 nan 0.000 0.268 319 P C -1.044 175.643 177.300 -1.021 0.000 1.204 319 P CA 0.272 62.492 63.100 -1.466 0.000 0.768 319 P CB 0.558 30.608 31.700 -2.751 0.000 0.842 320 D N 2.500 122.501 120.400 -0.666 0.000 2.456 320 D HA 0.164 4.804 4.640 0.001 0.000 0.219 320 D C 0.319 176.421 176.300 -0.330 0.000 1.126 320 D CA -0.462 53.313 54.000 -0.375 0.000 0.890 320 D CB -0.558 40.130 40.800 -0.187 0.000 1.025 320 D HN 0.173 nan 8.370 nan 0.000 0.511 321 F N 1.408 121.303 119.950 -0.092 0.000 2.661 321 F HA 0.186 4.713 4.527 0.000 0.000 0.298 321 F C 2.151 177.944 175.800 -0.011 0.000 1.137 321 F CA -0.083 57.889 58.000 -0.047 0.000 1.454 321 F CB 0.519 39.461 39.000 -0.096 0.000 1.103 321 F HN 0.449 nan 8.300 nan 0.000 0.577 322 G N 1.443 110.312 108.800 0.115 0.000 3.101 322 G HA2 0.153 4.113 3.960 0.001 0.000 0.272 322 G HA3 0.153 4.113 3.960 0.001 0.000 0.272 322 G C -0.322 174.606 174.900 0.046 0.000 0.801 322 G CA -0.135 45.005 45.100 0.067 0.000 1.978 322 G HN 0.110 nan 8.290 nan 0.000 0.591 323 N N -0.038 118.712 118.700 0.082 0.000 2.610 323 N HA 0.247 4.987 4.740 0.001 0.000 0.264 323 N C 0.688 176.210 175.510 0.020 0.000 1.348 323 N CA -0.867 52.211 53.050 0.047 0.000 0.819 323 N CB 1.693 40.249 38.487 0.115 0.000 1.521 323 N HN 0.103 nan 8.380 nan 0.000 0.497 324 R N 0.295 120.722 120.500 -0.120 0.000 2.293 324 R HA -0.081 4.259 4.340 0.001 0.000 0.219 324 R C 0.872 177.088 176.300 -0.139 0.000 1.091 324 R CA 1.123 57.134 56.100 -0.148 0.000 1.004 324 R CB -0.153 30.010 30.300 -0.228 0.000 0.865 324 R HN 0.591 nan 8.270 nan 0.000 0.469 325 Y N -0.096 120.209 120.300 0.008 0.000 2.421 325 Y HA -0.135 4.416 4.550 0.000 0.000 0.292 325 Y C 2.051 178.054 175.900 0.170 0.000 1.136 325 Y CA 0.782 58.920 58.100 0.063 0.000 1.255 325 Y CB 0.138 38.672 38.460 0.123 0.000 0.991 325 Y HN 0.015 nan 8.280 nan 0.000 0.552 326 L N -2.084 119.308 121.223 0.281 0.000 2.730 326 L HA 0.027 4.367 4.340 0.001 0.000 0.236 326 L C 2.291 179.263 176.870 0.170 0.000 1.061 326 L CA 0.856 55.840 54.840 0.241 0.000 0.898 326 L CB -0.422 41.780 42.059 0.238 0.000 1.270 326 L HN 0.102 nan 8.230 nan 0.000 0.500 327 T N -3.195 111.434 114.554 0.125 0.000 2.951 327 T HA -0.034 4.316 4.350 0.001 0.000 0.268 327 T C 1.490 176.245 174.700 0.091 0.000 1.073 327 T CA 0.908 63.065 62.100 0.095 0.000 1.134 327 T CB 0.127 69.016 68.868 0.035 0.000 0.884 327 T HN 0.190 nan 8.240 nan 0.000 0.479 328 E N 1.082 121.334 120.200 0.087 0.000 2.152 328 E HA 0.032 4.382 4.350 0.001 0.000 0.195 328 E C 1.735 178.396 176.600 0.102 0.000 0.934 328 E CA 0.712 57.168 56.400 0.094 0.000 0.869 328 E CB -0.098 29.644 29.700 0.070 0.000 0.842 328 E HN 0.446 nan 8.360 nan 0.000 0.472 329 D N 0.881 121.356 120.400 0.126 0.000 2.310 329 D HA -0.081 4.559 4.640 0.001 0.000 0.212 329 D C 1.740 178.128 176.300 0.146 0.000 0.965 329 D CA 0.520 54.616 54.000 0.160 0.000 0.879 329 D CB 0.166 41.111 40.800 0.242 0.000 0.921 329 D HN 0.114 nan 8.370 nan 0.000 0.510 330 I N 0.998 121.638 120.570 0.117 0.000 2.272 330 I HA -0.060 4.110 4.170 0.001 0.000 0.235 330 I C -0.739 175.314 176.117 -0.107 0.000 1.071 330 I CA 0.825 62.156 61.300 0.051 0.000 1.374 330 I CB -2.290 35.771 38.000 0.101 0.000 1.121 330 I HN -0.046 nan 8.210 nan 0.000 0.420 331 P HA -0.086 nan 4.420 nan 0.000 0.221 331 P C 1.227 178.498 177.300 -0.049 0.000 1.150 331 P CA 1.400 64.296 63.100 -0.339 0.000 0.800 331 P CB 0.033 31.557 31.700 -0.294 0.000 0.787 332 M N -1.363 118.266 119.600 0.049 0.000 2.560 332 M HA 0.373 4.853 4.480 0.001 0.000 0.297 332 M C 1.140 177.527 176.300 0.144 0.000 1.201 332 M CA -0.101 55.279 55.300 0.134 0.000 0.973 332 M CB 0.275 32.969 32.600 0.157 0.000 1.401 332 M HN -0.028 nan 8.290 nan 0.000 0.497 333 G N -0.058 108.816 108.800 0.124 0.000 2.861 333 G HA2 0.175 4.136 3.960 0.001 0.000 0.140 333 G HA3 0.175 4.136 3.960 0.001 0.000 0.140 333 G C 1.058 176.067 174.900 0.181 0.000 1.440 333 G CA -0.089 45.097 45.100 0.144 0.000 0.907 333 G HN 0.163 nan 8.290 nan 0.000 0.686 334 M N 0.842 120.546 119.600 0.172 0.000 2.117 334 M HA 0.033 4.514 4.480 0.001 0.000 0.262 334 M C 2.482 178.910 176.300 0.213 0.000 1.065 334 M CA 1.190 56.630 55.300 0.233 0.000 1.114 334 M CB -0.347 32.384 32.600 0.218 0.000 1.361 334 M HN 0.166 nan 8.290 nan 0.000 0.408 335 I N -0.082 120.549 120.570 0.102 0.000 2.226 335 I HA -0.182 3.988 4.170 0.001 0.000 0.245 335 I C 2.441 178.629 176.117 0.117 0.000 1.100 335 I CA 1.277 62.614 61.300 0.061 0.000 1.374 335 I CB -1.388 36.562 38.000 -0.083 0.000 1.057 335 I HN 0.118 nan 8.210 nan 0.000 0.413 336 V N 0.596 120.615 119.914 0.174 0.000 2.343 336 V HA -0.285 3.835 4.120 0.001 0.000 0.247 336 V C 2.386 178.648 176.094 0.281 0.000 1.051 336 V CA 1.711 64.165 62.300 0.256 0.000 1.036 336 V CB -0.961 31.056 31.823 0.323 0.000 0.654 336 V HN 0.274 nan 8.190 nan 0.000 0.451 337 F N 1.642 121.674 119.950 0.137 0.000 2.234 337 F HA -0.079 4.447 4.527 -0.001 0.000 0.299 337 F C 2.296 178.151 175.800 0.092 0.000 1.087 337 F CA 1.876 59.946 58.000 0.117 0.000 1.340 337 F CB -0.212 38.859 39.000 0.118 0.000 1.031 337 F HN 0.039 nan 8.300 nan 0.000 0.500 338 K N 0.629 121.031 120.400 0.004 0.000 2.097 338 K HA 0.018 4.338 4.320 0.001 0.000 0.205 338 K C 2.323 178.862 176.600 -0.101 0.000 1.050 338 K CA 1.597 57.827 56.287 -0.096 0.000 0.938 338 K CB -1.234 31.281 32.500 0.025 0.000 0.718 338 K HN 0.266 nan 8.250 nan 0.000 0.442 339 G N 0.034 108.819 108.800 -0.025 0.000 2.440 339 G HA2 -0.202 3.758 3.960 0.001 0.000 0.218 339 G HA3 -0.202 3.758 3.960 0.001 0.000 0.218 339 G C 1.520 176.380 174.900 -0.067 0.000 1.154 339 G CA 1.131 46.216 45.100 -0.025 0.000 0.767 339 G HN 0.201 nan 8.290 nan 0.000 0.552 340 V N 1.532 121.403 119.914 -0.073 0.000 2.307 340 V HA -0.108 4.013 4.120 0.001 0.000 0.245 340 V C 3.334 179.319 176.094 -0.182 0.000 1.045 340 V CA 1.949 64.194 62.300 -0.092 0.000 1.024 340 V CB -0.922 30.897 31.823 -0.007 0.000 0.651 340 V HN 0.479 nan 8.190 nan 0.000 0.449 341 A N 0.063 122.680 122.820 -0.339 0.000 1.883 341 A HA -0.227 4.093 4.320 0.001 0.000 0.217 341 A C 2.197 179.679 177.584 -0.171 0.000 1.186 341 A CA 2.173 54.013 52.037 -0.328 0.000 0.624 341 A CB -0.620 18.105 19.000 -0.458 0.000 0.822 341 A HN 0.506 nan 8.150 nan 0.000 0.444 342 I N -0.319 120.172 120.570 -0.132 0.000 2.163 342 I HA -0.321 3.849 4.170 0.001 0.000 0.243 342 I C 2.953 179.030 176.117 -0.067 0.000 1.085 342 I CA 1.242 62.494 61.300 -0.081 0.000 1.347 342 I CB -0.329 37.636 38.000 -0.058 0.000 1.044 342 I HN 0.371 nan 8.210 nan 0.000 0.408 343 A N 0.405 123.184 122.820 -0.068 0.000 1.972 343 A HA -0.078 4.242 4.320 0.001 0.000 0.219 343 A C 2.409 179.963 177.584 -0.050 0.000 1.169 343 A CA 1.675 53.681 52.037 -0.052 0.000 0.635 343 A CB -0.638 18.334 19.000 -0.048 0.000 0.810 343 A HN 0.454 nan 8.150 nan 0.000 0.446 344 A N -1.700 121.081 122.820 -0.065 0.000 2.123 344 A HA 0.398 4.718 4.320 0.001 0.000 0.214 344 A C 1.782 179.335 177.584 -0.051 0.000 1.152 344 A CA 1.235 53.237 52.037 -0.057 0.000 0.728 344 A CB -0.844 18.115 19.000 -0.069 0.000 0.814 344 A HN 1.905 nan 8.150 nan 0.000 0.464 345 G N -1.269 107.498 108.800 -0.055 0.000 2.212 345 G HA2 -0.118 3.842 3.960 0.001 0.000 0.255 345 G HA3 -0.118 3.842 3.960 0.001 0.000 0.255 345 G C -0.141 174.732 174.900 -0.045 0.000 1.062 345 G CA 0.133 45.206 45.100 -0.044 0.000 0.815 345 G HN 0.996 nan 8.290 nan 0.000 0.497 346 V N 0.310 120.188 119.914 -0.061 0.000 2.349 346 V HA 0.758 4.878 4.120 0.001 0.000 0.284 346 V C 0.773 176.829 176.094 -0.063 0.000 1.014 346 V CA -0.666 61.601 62.300 -0.055 0.000 0.826 346 V CB 1.213 33.002 31.823 -0.057 0.000 1.009 346 V HN 1.259 nan 8.190 nan 0.000 0.431 347 A N 6.038 128.833 122.820 -0.042 0.000 2.511 347 A HA 0.594 4.914 4.320 0.001 0.000 0.242 347 A C 0.242 177.809 177.584 -0.028 0.000 1.069 347 A CA 0.063 52.079 52.037 -0.035 0.000 0.763 347 A CB -0.126 18.861 19.000 -0.022 0.000 1.001 347 A HN 1.137 nan 8.150 nan 0.000 0.498 348 I N 0.750 121.305 120.570 -0.024 0.000 2.778 348 I HA 0.349 4.520 4.170 0.001 0.000 0.285 348 I C -2.541 173.582 176.117 0.010 0.000 1.236 348 I CA -2.095 59.208 61.300 0.005 0.000 1.089 348 I CB 1.423 39.441 38.000 0.030 0.000 1.601 348 I HN 0.251 nan 8.210 nan 0.000 0.573 349 P HA -0.100 nan 4.420 nan 0.000 0.215 349 P C 1.667 178.955 177.300 -0.021 0.000 1.153 349 P CA 1.343 64.437 63.100 -0.009 0.000 0.853 349 P CB 0.338 32.030 31.700 -0.012 0.000 0.788 350 S N -0.838 114.841 115.700 -0.034 0.000 2.355 350 S HA -0.131 4.339 4.470 0.001 0.000 0.222 350 S C 1.850 176.414 174.600 -0.059 0.000 1.031 350 S CA 1.101 59.261 58.200 -0.067 0.000 0.993 350 S CB -1.083 62.060 63.200 -0.095 0.000 0.859 350 S HN 0.217 nan 8.310 nan 0.000 0.453 351 N N 1.434 120.130 118.700 -0.007 0.000 2.104 351 N HA -0.125 4.615 4.740 0.001 0.000 0.190 351 N C 1.149 176.703 175.510 0.073 0.000 1.024 351 N CA 1.344 54.439 53.050 0.076 0.000 0.853 351 N CB -0.482 38.126 38.487 0.203 0.000 1.008 351 N HN 0.346 nan 8.380 nan 0.000 0.424 352 D N 0.906 121.334 120.400 0.045 0.000 2.104 352 D HA -0.144 4.496 4.640 0.001 0.000 0.194 352 D C 1.897 178.211 176.300 0.024 0.000 0.994 352 D CA 1.057 55.082 54.000 0.041 0.000 0.830 352 D CB -0.193 40.622 40.800 0.024 0.000 0.959 352 D HN 0.285 nan 8.370 nan 0.000 0.452 353 K N 0.354 120.738 120.400 -0.027 0.000 2.057 353 K HA -0.079 4.241 4.320 0.001 0.000 0.207 353 K C 2.229 178.751 176.600 -0.130 0.000 1.049 353 K CA 0.714 56.953 56.287 -0.080 0.000 0.931 353 K CB -0.131 32.283 32.500 -0.144 0.000 0.714 353 K HN 0.081 nan 8.250 nan 0.000 0.440 354 L N 0.507 121.646 121.223 -0.141 0.000 2.046 354 L HA -0.177 4.163 4.340 0.001 0.000 0.208 354 L C 2.364 179.320 176.870 0.144 0.000 1.077 354 L CA 1.142 55.942 54.840 -0.067 0.000 0.747 354 L CB -0.378 41.687 42.059 0.009 0.000 0.896 354 L HN 0.225 nan 8.230 nan 0.000 0.432 355 I N -0.828 119.823 120.570 0.135 0.000 2.163 355 I HA -0.325 3.845 4.170 0.001 0.000 0.243 355 I C 2.614 178.831 176.117 0.167 0.000 1.085 355 I CA 1.175 62.578 61.300 0.172 0.000 1.347 355 I CB -0.214 37.880 38.000 0.157 0.000 1.044 355 I HN 0.270 nan 8.210 nan 0.000 0.408 356 M N -0.903 118.777 119.600 0.133 0.000 2.149 356 M HA -0.249 4.231 4.480 0.001 0.000 0.261 356 M C 2.122 178.516 176.300 0.156 0.000 1.064 356 M CA 1.831 57.203 55.300 0.121 0.000 1.102 356 M CB -1.350 31.309 32.600 0.098 0.000 1.369 356 M HN 0.474 nan 8.290 nan 0.000 0.408 357 W N 0.823 122.130 121.300 0.013 0.000 2.444 357 W HA 0.038 4.698 4.660 0.000 0.000 0.308 357 W C 2.472 179.025 176.519 0.057 0.000 1.183 357 W CA 2.061 59.439 57.345 0.054 0.000 1.340 357 W CB -0.468 29.049 29.460 0.095 0.000 1.138 357 W HN 0.195 nan 8.180 nan 0.000 0.510 358 A N 0.187 123.071 122.820 0.107 0.000 2.019 358 A HA -0.243 4.077 4.320 0.001 0.000 0.219 358 A C 1.904 179.425 177.584 -0.105 0.000 1.164 358 A CA 1.901 53.880 52.037 -0.097 0.000 0.644 358 A CB -0.965 18.168 19.000 0.221 0.000 0.805 358 A HN 0.575 nan 8.150 nan 0.000 0.449 359 Q N -0.614 119.187 119.800 0.002 0.000 1.985 359 Q HA -0.258 4.083 4.340 0.001 0.000 0.207 359 Q C 2.237 178.162 176.000 -0.125 0.000 0.996 359 Q CA 2.027 57.831 55.803 0.002 0.000 0.851 359 Q CB -0.224 28.531 28.738 0.028 0.000 0.921 359 Q HN 0.734 nan 8.270 nan 0.000 0.418 360 E N 0.039 120.134 120.200 -0.175 0.000 2.153 360 E HA -0.218 4.132 4.350 0.001 0.000 0.194 360 E C 1.526 177.960 176.600 -0.277 0.000 0.988 360 E CA 1.033 57.314 56.400 -0.199 0.000 0.811 360 E CB 0.156 29.756 29.700 -0.167 0.000 0.746 360 E HN 0.197 nan 8.360 nan 0.000 0.466 361 K N 0.601 120.728 120.400 -0.455 0.000 2.211 361 K HA -0.091 4.229 4.320 0.001 0.000 0.203 361 K C 2.169 178.609 176.600 -0.265 0.000 1.050 361 K CA 1.120 57.066 56.287 -0.569 0.000 0.945 361 K CB -0.356 31.487 32.500 -1.095 0.000 0.732 361 K HN 0.472 nan 8.250 nan 0.000 0.451 362 I N -3.797 116.676 120.570 -0.161 0.000 4.018 362 I HA 0.355 4.525 4.170 0.001 0.000 0.337 362 I C 0.730 176.810 176.117 -0.062 0.000 1.327 362 I CA 0.171 61.439 61.300 -0.054 0.000 1.100 362 I CB 0.158 38.167 38.000 0.015 0.000 1.025 362 I HN 0.078 nan 8.210 nan 0.000 0.396 363 G N 1.833 110.574 108.800 -0.099 0.000 2.160 363 G HA2 -0.215 3.745 3.960 0.001 0.000 0.251 363 G HA3 -0.215 3.745 3.960 0.001 0.000 0.251 363 G C 0.024 174.849 174.900 -0.124 0.000 1.008 363 G CA 0.097 45.139 45.100 -0.096 0.000 0.724 363 G HN 0.388 nan 8.290 nan 0.000 0.514 364 K N -0.031 120.265 120.400 -0.173 0.000 2.238 364 K HA 0.736 5.057 4.320 0.001 0.000 0.239 364 K C -0.266 176.064 176.600 -0.451 0.000 0.987 364 K CA -0.772 55.318 56.287 -0.328 0.000 0.857 364 K CB 2.219 34.500 32.500 -0.365 0.000 1.154 364 K HN 0.375 nan 8.250 nan 0.000 0.439 365 E N 0.962 120.770 120.200 -0.652 0.000 2.274 365 E HA 0.271 4.621 4.350 0.001 0.000 0.269 365 E C -0.923 175.339 176.600 -0.564 0.000 0.891 365 E CA -0.157 55.957 56.400 -0.476 0.000 0.784 365 E CB 0.872 30.439 29.700 -0.222 0.000 1.225 365 E HN 0.555 nan 8.360 nan 0.000 0.412 366 Y N 2.610 122.920 120.300 0.017 0.000 2.723 366 Y HA 0.293 4.844 4.550 0.001 0.000 0.272 366 Y C 0.080 175.992 175.900 0.020 0.000 1.142 366 Y CA -0.339 57.775 58.100 0.022 0.000 1.217 366 Y CB 0.684 39.168 38.460 0.040 0.000 1.391 366 Y HN 0.373 nan 8.280 nan 0.000 0.479 367 L N 1.271 122.604 121.223 0.183 0.000 2.322 367 L HA 0.795 5.135 4.340 0.001 0.000 0.281 367 L C -1.165 175.743 176.870 0.063 0.000 1.014 367 L CA -0.894 54.014 54.840 0.113 0.000 0.815 367 L CB 1.608 43.739 42.059 0.121 0.000 1.247 367 L HN -0.126 nan 8.230 nan 0.000 0.421 368 V N 3.992 123.932 119.914 0.042 0.000 2.569 368 V HA 0.378 4.499 4.120 0.001 0.000 0.301 368 V C -0.709 175.398 176.094 0.021 0.000 1.044 368 V CA -0.866 61.449 62.300 0.025 0.000 0.874 368 V CB 1.505 33.335 31.823 0.012 0.000 1.002 368 V HN 0.825 nan 8.190 nan 0.000 0.424 369 D N 3.885 124.297 120.400 0.021 0.000 2.708 369 D HA -0.207 4.433 4.640 0.001 0.000 0.236 369 D C 1.327 177.635 176.300 0.014 0.000 1.146 369 D CA 1.573 55.583 54.000 0.016 0.000 0.662 369 D CB -0.810 39.996 40.800 0.011 0.000 1.059 369 D HN 1.577 nan 8.370 nan 0.000 0.428 370 G N -1.259 107.552 108.800 0.019 0.000 2.155 370 G HA2 -0.094 3.866 3.960 0.001 0.000 0.257 370 G HA3 -0.094 3.866 3.960 0.001 0.000 0.257 370 G C 0.284 175.190 174.900 0.010 0.000 0.983 370 G CA 0.739 45.847 45.100 0.013 0.000 0.676 370 G HN 1.223 nan 8.290 nan 0.000 0.528 371 A N -0.362 122.467 122.820 0.015 0.000 2.371 371 A HA 0.780 5.101 4.320 0.001 0.000 0.311 371 A C 0.241 177.839 177.584 0.023 0.000 1.068 371 A CA -0.677 51.367 52.037 0.012 0.000 0.744 371 A CB 1.087 20.090 19.000 0.006 0.000 1.239 371 A HN 0.707 nan 8.150 nan 0.000 0.435 372 L N 3.073 124.309 121.223 0.022 0.000 2.376 372 L HA 0.160 4.500 4.340 0.001 0.000 0.250 372 L C 1.169 178.056 176.870 0.028 0.000 1.335 372 L CA 0.428 55.290 54.840 0.036 0.000 1.214 372 L CB -0.534 41.541 42.059 0.028 0.000 1.395 372 L HN 0.949 nan 8.230 nan 0.000 0.424 373 T N -4.012 110.560 114.554 0.029 0.000 3.043 373 T HA 0.166 4.517 4.350 0.001 0.000 0.272 373 T C 0.944 175.653 174.700 0.015 0.000 0.990 373 T CA 0.019 62.128 62.100 0.015 0.000 0.897 373 T CB 0.456 69.328 68.868 0.006 0.000 1.111 373 T HN 0.357 nan 8.240 nan 0.000 0.529 374 G N 1.631 110.449 108.800 0.030 0.000 2.559 374 G HA2 0.228 4.188 3.960 0.001 0.000 0.235 374 G HA3 0.228 4.188 3.960 0.001 0.000 0.235 374 G C 0.861 175.752 174.900 -0.014 0.000 1.266 374 G CA -0.561 44.540 45.100 0.002 0.000 0.847 374 G HN 0.183 nan 8.290 nan 0.000 0.583 375 K N 0.400 120.766 120.400 -0.057 0.000 2.113 375 K HA -0.100 4.220 4.320 0.001 0.000 0.208 375 K C 0.943 177.519 176.600 -0.039 0.000 1.047 375 K CA 1.536 57.791 56.287 -0.053 0.000 0.928 375 K CB 0.097 32.553 32.500 -0.074 0.000 0.716 375 K HN 0.559 nan 8.250 nan 0.000 0.446 376 D N 0.677 121.032 120.400 -0.074 0.000 2.388 376 D HA -0.006 4.634 4.640 0.001 0.000 0.221 376 D C 1.282 177.723 176.300 0.236 0.000 1.133 376 D CA 0.034 54.041 54.000 0.012 0.000 0.831 376 D CB 0.525 41.247 40.800 -0.130 0.000 0.962 376 D HN -0.129 nan 8.370 nan 0.000 0.502 377 V N 1.336 121.368 119.914 0.196 0.000 2.720 377 V HA -0.215 3.905 4.120 0.001 0.000 0.256 377 V C 2.245 178.396 176.094 0.095 0.000 1.082 377 V CA 1.886 64.312 62.300 0.211 0.000 1.101 377 V CB -0.182 31.712 31.823 0.119 0.000 0.693 377 V HN 0.220 nan 8.190 nan 0.000 0.479 378 A N -0.129 122.727 122.820 0.060 0.000 2.066 378 A HA -0.119 4.202 4.320 0.001 0.000 0.218 378 A C 2.218 179.820 177.584 0.029 0.000 1.157 378 A CA 1.796 53.835 52.037 0.003 0.000 0.670 378 A CB -0.703 18.299 19.000 0.003 0.000 0.804 378 A HN 0.702 nan 8.150 nan 0.000 0.453 379 T N -1.846 112.770 114.554 0.104 0.000 3.169 379 T HA 0.172 4.523 4.350 0.001 0.000 0.250 379 T C 0.802 175.578 174.700 0.126 0.000 1.111 379 T CA 0.669 62.849 62.100 0.133 0.000 1.010 379 T CB -0.954 68.016 68.868 0.169 0.000 0.984 379 T HN 0.527 nan 8.240 nan 0.000 0.537 380 T N -0.548 114.051 114.554 0.076 0.000 2.893 380 T HA 0.552 4.903 4.350 0.001 0.000 0.279 380 T C 0.447 175.207 174.700 0.101 0.000 0.991 380 T CA -1.122 61.003 62.100 0.042 0.000 0.950 380 T CB 1.618 70.463 68.868 -0.038 0.000 1.223 380 T HN 0.133 nan 8.240 nan 0.000 0.585 381 R N -0.526 120.093 120.500 0.199 0.000 2.629 381 R HA 0.311 4.651 4.340 0.001 0.000 0.386 381 R C 0.214 176.796 176.300 0.469 0.000 1.071 381 R CA -0.433 55.930 56.100 0.438 0.000 1.104 381 R CB -0.412 30.181 30.300 0.489 0.000 1.370 381 R HN 0.844 nan 8.270 nan 0.000 0.574 382 C N -0.458 118.980 119.300 0.230 0.000 2.642 382 C HA 0.228 4.689 4.460 0.001 0.000 0.420 382 C C -0.990 174.095 174.990 0.158 0.000 1.349 382 C CA -1.747 57.380 59.018 0.182 0.000 1.821 382 C CB 0.974 28.760 27.740 0.077 0.000 2.637 382 C HN 0.193 nan 8.230 nan 0.000 0.605 383 P HA -0.180 nan 4.420 nan 0.000 0.218 383 P C 1.572 178.941 177.300 0.115 0.000 1.154 383 P CA 1.854 64.920 63.100 -0.057 0.000 0.872 383 P CB 0.006 31.449 31.700 -0.428 0.000 0.790 384 Q N -1.192 118.612 119.800 0.007 0.000 2.226 384 Q HA -0.127 4.213 4.340 0.001 0.000 0.204 384 Q C 2.304 178.250 176.000 -0.090 0.000 0.975 384 Q CA 1.058 56.841 55.803 -0.034 0.000 0.866 384 Q CB -0.696 28.022 28.738 -0.033 0.000 0.915 384 Q HN 0.177 nan 8.270 nan 0.000 0.440 385 R N -0.261 120.156 120.500 -0.139 0.000 2.127 385 R HA -0.166 4.175 4.340 0.001 0.000 0.238 385 R C 0.720 176.782 176.300 -0.396 0.000 1.134 385 R CA 1.340 57.261 56.100 -0.298 0.000 0.975 385 R CB -0.016 30.013 30.300 -0.452 0.000 0.865 385 R HN 0.380 nan 8.270 nan 0.000 0.447 386 Y N -1.406 118.825 120.300 -0.116 0.000 2.457 386 Y HA 0.275 4.826 4.550 0.000 0.000 0.263 386 Y C 1.568 177.128 175.900 -0.567 0.000 1.164 386 Y CA 0.509 58.437 58.100 -0.288 0.000 1.274 386 Y CB 0.774 39.094 38.460 -0.234 0.000 1.097 386 Y HN 0.354 nan 8.280 nan 0.000 0.523 387 G N -0.677 107.930 108.800 -0.321 0.000 2.179 387 G HA2 -0.254 3.706 3.960 0.001 0.000 0.220 387 G HA3 -0.254 3.706 3.960 0.001 0.000 0.220 387 G C -0.216 174.505 174.900 -0.298 0.000 0.990 387 G CA -0.575 44.338 45.100 -0.311 0.000 0.646 387 G HN 0.121 nan 8.290 nan 0.000 0.517 388 F N 2.111 122.051 119.950 -0.016 0.000 2.464 388 F HA 0.417 4.945 4.527 0.002 0.000 0.353 388 F C 1.190 176.935 175.800 -0.091 0.000 1.191 388 F CA -0.366 57.593 58.000 -0.068 0.000 1.147 388 F CB 0.140 39.057 39.000 -0.138 0.000 1.294 388 F HN 0.123 nan 8.300 nan 0.000 0.583 389 N N -0.262 118.482 118.700 0.074 0.000 2.250 389 N HA 0.013 4.754 4.740 0.001 0.000 0.190 389 N C 0.327 175.843 175.510 0.011 0.000 1.116 389 N CA 0.122 53.183 53.050 0.017 0.000 0.881 389 N CB 0.514 38.997 38.487 -0.007 0.000 1.006 389 N HN 0.522 nan 8.380 nan 0.000 0.491 390 T N -2.533 112.039 114.554 0.030 0.000 2.950 390 T HA 0.388 4.738 4.350 0.001 0.000 0.288 390 T C 1.084 175.795 174.700 0.017 0.000 1.035 390 T CA -0.776 61.331 62.100 0.012 0.000 1.028 390 T CB 1.648 70.519 68.868 0.004 0.000 1.109 390 T HN -0.137 nan 8.240 nan 0.000 0.514 391 L N 0.253 121.479 121.223 0.006 0.000 2.042 391 L HA -0.046 4.294 4.340 0.001 0.000 0.210 391 L C 2.429 179.326 176.870 0.044 0.000 1.076 391 L CA 1.758 56.607 54.840 0.015 0.000 0.749 391 L CB -0.454 41.607 42.059 0.003 0.000 0.893 391 L HN 0.824 nan 8.230 nan 0.000 0.432 392 D N -0.657 119.768 120.400 0.042 0.000 2.224 392 D HA -0.109 4.531 4.640 0.001 0.000 0.205 392 D C 2.100 178.441 176.300 0.069 0.000 0.965 392 D CA 0.960 54.996 54.000 0.061 0.000 0.852 392 D CB 0.214 41.045 40.800 0.052 0.000 0.947 392 D HN 0.282 nan 8.370 nan 0.000 0.494 393 A N -0.139 122.725 122.820 0.072 0.000 1.968 393 A HA -0.044 4.276 4.320 0.001 0.000 0.217 393 A C 2.180 179.752 177.584 -0.020 0.000 1.169 393 A CA 0.639 52.739 52.037 0.105 0.000 0.638 393 A CB -0.523 18.596 19.000 0.197 0.000 0.812 393 A HN 0.301 nan 8.150 nan 0.000 0.446 394 I N -0.639 119.921 120.570 -0.017 0.000 2.252 394 I HA -0.217 3.954 4.170 0.001 0.000 0.245 394 I C 2.299 178.546 176.117 0.216 0.000 1.102 394 I CA 0.985 62.255 61.300 -0.050 0.000 1.385 394 I CB -0.184 37.802 38.000 -0.024 0.000 1.064 394 I HN 0.280 nan 8.210 nan 0.000 0.414 395 L N -0.170 121.183 121.223 0.217 0.000 2.068 395 L HA -0.134 4.207 4.340 0.001 0.000 0.204 395 L C 2.685 179.654 176.870 0.165 0.000 1.076 395 L CA 1.859 56.904 54.840 0.341 0.000 0.753 395 L CB -0.671 41.543 42.059 0.259 0.000 0.910 395 L HN 0.368 nan 8.230 nan 0.000 0.439 396 T N -4.572 110.021 114.554 0.065 0.000 3.039 396 T HA 0.217 4.567 4.350 0.001 0.000 0.250 396 T C 1.544 176.213 174.700 -0.052 0.000 1.052 396 T CA 0.607 62.713 62.100 0.010 0.000 1.125 396 T CB 0.571 69.463 68.868 0.041 0.000 0.908 396 T HN 0.413 nan 8.240 nan 0.000 0.473 397 G N 1.458 110.204 108.800 -0.090 0.000 2.176 397 G HA2 -0.215 3.745 3.960 0.001 0.000 0.253 397 G HA3 -0.215 3.745 3.960 0.001 0.000 0.253 397 G C -0.069 174.899 174.900 0.114 0.000 0.979 397 G CA 0.058 45.084 45.100 -0.123 0.000 0.641 397 G HN 0.664 nan 8.290 nan 0.000 0.530 398 K N 1.177 121.639 120.400 0.103 0.000 2.234 398 K HA 0.391 4.711 4.320 0.001 0.000 0.277 398 K C 0.324 177.008 176.600 0.141 0.000 1.038 398 K CA -0.463 55.902 56.287 0.130 0.000 0.888 398 K CB 1.031 33.590 32.500 0.098 0.000 1.091 398 K HN 0.221 nan 8.250 nan 0.000 0.467 399 K N 2.067 122.533 120.400 0.110 0.000 2.270 399 K HA 0.055 4.375 4.320 0.001 0.000 0.276 399 K C -0.171 176.317 176.600 -0.188 0.000 1.023 399 K CA -0.515 55.755 56.287 -0.028 0.000 0.955 399 K CB 0.503 32.923 32.500 -0.133 0.000 0.975 399 K HN 0.466 nan 8.250 nan 0.000 0.471 400 H N 2.095 121.015 119.070 -0.250 0.000 2.848 400 H HA 0.065 4.622 4.556 0.001 0.000 0.317 400 H C -1.020 174.001 175.328 -0.510 0.000 1.046 400 H CA 0.272 56.177 56.048 -0.239 0.000 1.470 400 H CB 0.291 29.993 29.762 -0.101 0.000 1.483 400 H HN 0.459 nan 8.280 nan 0.000 0.548 401 H N 4.092 122.734 119.070 -0.713 0.000 2.708 401 H HA 0.228 4.784 4.556 0.001 0.000 0.320 401 H C -0.562 174.192 175.328 -0.957 0.000 0.991 401 H CA -0.926 54.684 56.048 -0.729 0.000 1.243 401 H CB 0.352 29.889 29.762 -0.375 0.000 1.446 401 H HN 0.781 nan 8.280 nan 0.000 0.502 402 H N 0.341 119.076 119.070 -0.558 0.000 2.472 402 H HA 0.581 5.137 4.556 0.000 0.000 0.335 402 H C -0.695 174.303 175.328 -0.549 0.000 1.136 402 H CA -0.941 54.861 56.048 -0.410 0.000 1.264 402 H CB 0.770 30.509 29.762 -0.038 0.000 1.486 402 H HN 0.626 nan 8.280 nan 0.000 0.517 403 H N -0.052 119.142 119.070 0.207 0.000 2.851 403 H HA 0.446 5.002 4.556 0.000 0.000 0.372 403 H C -0.672 174.769 175.328 0.189 0.000 1.158 403 H CA -0.834 55.334 56.048 0.199 0.000 1.159 403 H CB 1.835 31.684 29.762 0.144 0.000 1.757 403 H HN 0.889 nan 8.280 nan 0.000 0.546 404 H N 0.000 119.169 119.070 0.165 0.000 2.539 404 H HA 0.000 4.556 4.556 0.000 0.000 0.296 404 H CA 0.000 56.139 56.048 0.152 0.000 1.023 404 H CB 0.000 29.848 29.762 0.143 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496