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 2vc5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIPLVGKDS IESKDIGFTL IHEHLRVFSE AVRQQWPHLY NEDEEFRNAV DATA SEQUENCE NEVKRAMQFG VKTIVDPTVM GLGRDIRFME KVVKATGINL VAGTGIYIYI DATA SEQUENCE DLPFYFLNRS IDEIADLFIH DIKEGIQGTL NKAGFVXIAA DEPGITKDVE DATA SEQUENCE KVIRAAAIAN KETKVPIITH SNAHNNTGLE QQRILTEEGV DPGKILIGHL DATA SEQUENCE GDTDNIDYIK KIADKGSFIG LDRYGLDLFL PVDKRNETTL RLIKDGYSDK DATA SEQUENCE IMISHDYCCT IDWGTAKPEY KPKLAPRWSI TLIFEDTIPF LKRNGVNEEV DATA SEQUENCE IATIFKENPK KFFS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 R N 0.445 120.959 120.500 0.024 0.000 2.632 2 R HA -0.193 4.147 4.340 -0.000 0.000 0.149 2 R C -0.148 176.174 176.300 0.037 0.000 0.895 2 R CA 2.233 58.357 56.100 0.041 0.000 1.623 2 R CB -1.693 28.637 30.300 0.049 0.000 0.572 2 R HN 0.837 nan 8.270 nan 0.000 0.671 3 I N 4.972 125.539 120.570 -0.005 0.000 2.304 3 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 3 I C -1.935 174.148 176.117 -0.058 0.000 1.018 3 I CA -1.923 59.336 61.300 -0.069 0.000 1.260 3 I CB 1.388 39.243 38.000 -0.241 0.000 1.390 3 I HN 0.151 nan 8.210 nan 0.000 0.475 4 P HA 0.328 nan 4.420 nan 0.000 0.279 4 P C -0.967 176.314 177.300 -0.032 0.000 1.239 4 P CA -0.383 62.704 63.100 -0.021 0.000 0.789 4 P CB 1.649 33.347 31.700 -0.004 0.000 0.933 5 L N 2.770 123.979 121.223 -0.024 0.000 2.303 5 L HA 0.373 4.713 4.340 -0.000 0.000 0.266 5 L C -0.135 176.734 176.870 -0.002 0.000 1.011 5 L CA -0.975 53.855 54.840 -0.017 0.000 0.818 5 L CB 1.892 43.937 42.059 -0.023 0.000 1.326 5 L HN 0.092 nan 8.230 nan 0.000 0.435 6 V N 2.029 121.949 119.914 0.009 0.000 2.405 6 V HA 0.374 4.493 4.120 -0.000 0.000 0.264 6 V C 1.066 177.165 176.094 0.010 0.000 1.048 6 V CA 0.400 62.709 62.300 0.015 0.000 0.966 6 V CB 0.140 31.981 31.823 0.030 0.000 1.015 6 V HN 0.978 nan 8.190 nan 0.000 0.477 7 G N 4.768 113.572 108.800 0.007 0.000 2.283 7 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.280 7 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.280 7 G C 0.396 175.296 174.900 0.001 0.000 1.029 7 G CA 0.629 45.731 45.100 0.004 0.000 0.840 7 G HN 0.710 nan 8.290 nan 0.000 0.505 8 K N -0.533 119.866 120.400 -0.002 0.000 3.209 8 K HA 0.193 4.513 4.320 -0.000 0.000 0.202 8 K C 0.783 177.380 176.600 -0.007 0.000 1.109 8 K CA -0.015 56.269 56.287 -0.004 0.000 0.968 8 K CB 0.414 32.911 32.500 -0.005 0.000 0.732 8 K HN 0.159 nan 8.250 nan 0.000 0.450 9 D N 0.480 120.876 120.400 -0.006 0.000 4.137 9 D HA -0.238 4.402 4.640 -0.000 0.000 0.214 9 D C -0.559 175.736 176.300 -0.008 0.000 1.236 9 D CA 2.368 56.365 54.000 -0.006 0.000 2.360 9 D CB -0.589 40.209 40.800 -0.004 0.000 1.205 9 D HN 0.342 nan 8.370 nan 0.000 0.406 10 S N -0.825 114.868 115.700 -0.011 0.000 3.135 10 S HA 0.291 4.761 4.470 -0.000 0.000 0.221 10 S C -1.072 173.520 174.600 -0.014 0.000 0.534 10 S CA 0.181 58.372 58.200 -0.015 0.000 0.724 10 S CB -0.914 62.280 63.200 -0.010 0.000 0.890 10 S HN 0.701 nan 8.310 nan 0.000 0.669 11 I N 1.057 121.614 120.570 -0.022 0.000 2.892 11 I HA 0.776 4.946 4.170 -0.000 0.000 0.306 11 I C 0.270 176.378 176.117 -0.015 0.000 1.078 11 I CA -1.020 60.270 61.300 -0.016 0.000 1.032 11 I CB 1.479 39.468 38.000 -0.018 0.000 1.229 11 I HN 0.470 nan 8.210 nan 0.000 0.435 12 E N 2.234 122.434 120.200 -0.001 0.000 2.422 12 E HA 0.072 4.422 4.350 -0.000 0.000 0.260 12 E C 0.922 177.529 176.600 0.012 0.000 1.108 12 E CA 0.119 56.525 56.400 0.010 0.000 0.943 12 E CB 0.933 30.643 29.700 0.017 0.000 0.961 12 E HN 0.753 nan 8.360 nan 0.000 0.443 13 S N 1.911 117.631 115.700 0.033 0.000 2.419 13 S HA -0.178 4.292 4.470 -0.000 0.000 0.235 13 S C 1.463 176.094 174.600 0.053 0.000 1.019 13 S CA 1.369 59.604 58.200 0.057 0.000 0.982 13 S CB -0.035 63.222 63.200 0.094 0.000 0.789 13 S HN 0.333 nan 8.310 nan 0.000 0.490 14 K N 1.398 121.823 120.400 0.043 0.000 2.283 14 K HA 0.012 4.332 4.320 -0.000 0.000 0.202 14 K C 0.830 177.452 176.600 0.038 0.000 1.048 14 K CA 0.987 57.299 56.287 0.042 0.000 0.948 14 K CB -0.086 32.436 32.500 0.036 0.000 0.742 14 K HN 0.217 nan 8.250 nan 0.000 0.458 15 D N -0.123 120.293 120.400 0.028 0.000 2.349 15 D HA 0.074 4.713 4.640 -0.000 0.000 0.214 15 D C 1.339 177.654 176.300 0.024 0.000 1.063 15 D CA 0.032 54.047 54.000 0.025 0.000 0.847 15 D CB 0.053 40.862 40.800 0.015 0.000 0.933 15 D HN 0.096 nan 8.370 nan 0.000 0.513 16 I N 0.595 121.178 120.570 0.022 0.000 2.264 16 I HA -0.144 4.026 4.170 -0.000 0.000 0.248 16 I C 1.341 177.492 176.117 0.056 0.000 1.111 16 I CA 1.280 62.589 61.300 0.015 0.000 1.382 16 I CB -0.106 37.897 38.000 0.006 0.000 1.060 16 I HN 0.181 nan 8.210 nan 0.000 0.418 17 G N -0.122 108.723 108.800 0.076 0.000 2.569 17 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.259 17 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.259 17 G C -0.144 174.856 174.900 0.166 0.000 1.263 17 G CA 0.081 45.255 45.100 0.122 0.000 0.928 17 G HN 0.342 nan 8.290 nan 0.000 0.572 18 F N 2.351 122.356 119.950 0.093 0.000 2.543 18 F HA 0.515 5.042 4.527 -0.000 0.000 0.375 18 F C 0.829 176.714 175.800 0.141 0.000 1.075 18 F CA 1.050 59.130 58.000 0.133 0.000 1.225 18 F CB 0.773 39.842 39.000 0.116 0.000 1.099 18 F HN 0.522 nan 8.300 nan 0.000 0.561 19 T N 7.165 121.753 114.554 0.055 0.000 2.886 19 T HA 0.449 4.799 4.350 -0.000 0.000 0.292 19 T C -0.619 174.197 174.700 0.194 0.000 1.012 19 T CA -0.692 61.494 62.100 0.143 0.000 0.982 19 T CB 1.455 70.359 68.868 0.061 0.000 1.018 19 T HN 0.386 nan 8.240 nan 0.000 0.451 20 L N 3.442 124.810 121.223 0.241 0.000 2.262 20 L HA 0.449 4.789 4.340 -0.000 0.000 0.288 20 L C 0.979 177.924 176.870 0.126 0.000 1.035 20 L CA -0.600 54.383 54.840 0.238 0.000 0.820 20 L CB 1.032 43.274 42.059 0.304 0.000 1.204 20 L HN 0.620 nan 8.230 nan 0.000 0.424 21 I N 1.851 122.456 120.570 0.058 0.000 2.928 21 I HA -0.065 4.105 4.170 -0.000 0.000 0.266 21 I C 0.479 176.579 176.117 -0.029 0.000 1.234 21 I CA 0.946 62.219 61.300 -0.044 0.000 1.483 21 I CB -0.019 37.863 38.000 -0.198 0.000 1.097 21 I HN 0.568 nan 8.210 nan 0.000 0.455 22 H N 0.842 119.892 119.070 -0.034 0.000 2.852 22 H HA 0.389 4.945 4.556 -0.000 0.000 0.274 22 H C -1.315 174.039 175.328 0.043 0.000 1.321 22 H CA -0.581 55.448 56.048 -0.032 0.000 1.582 22 H CB 0.263 30.021 29.762 -0.007 0.000 1.699 22 H HN 0.015 nan 8.280 nan 0.000 0.546 23 E N 2.778 122.998 120.200 0.033 0.000 2.331 23 E HA 0.243 4.593 4.350 -0.000 0.000 0.275 23 E C -0.909 175.620 176.600 -0.118 0.000 0.895 23 E CA -0.837 55.623 56.400 0.101 0.000 0.753 23 E CB 1.988 31.794 29.700 0.177 0.000 1.216 23 E HN 0.575 nan 8.360 nan 0.000 0.434 24 H N 2.490 121.637 119.070 0.128 0.000 2.481 24 H HA 0.301 4.857 4.556 -0.000 0.000 0.333 24 H C 1.210 176.558 175.328 0.034 0.000 1.066 24 H CA -0.342 55.735 56.048 0.049 0.000 1.209 24 H CB 1.952 31.709 29.762 -0.009 0.000 1.445 24 H HN 0.344 nan 8.280 nan 0.000 0.488 25 L N 2.411 123.741 121.223 0.178 0.000 2.027 25 L HA -0.090 4.250 4.340 -0.000 0.000 0.206 25 L C 0.412 177.377 176.870 0.159 0.000 1.074 25 L CA 1.367 56.329 54.840 0.202 0.000 0.745 25 L CB 0.027 42.272 42.059 0.310 0.000 0.898 25 L HN 0.501 nan 8.230 nan 0.000 0.433 26 R N -0.985 119.562 120.500 0.078 0.000 2.563 26 R HA 0.511 4.851 4.340 -0.000 0.000 0.262 26 R C -1.279 174.969 176.300 -0.086 0.000 1.128 26 R CA -0.664 55.409 56.100 -0.045 0.000 0.969 26 R CB 1.073 31.264 30.300 -0.183 0.000 1.251 26 R HN -0.155 nan 8.270 nan 0.000 0.442 27 V N 2.012 121.850 119.914 -0.127 0.000 2.667 27 V HA 0.986 5.105 4.120 -0.000 0.000 0.308 27 V C -1.109 174.977 176.094 -0.012 0.000 1.048 27 V CA -0.612 61.554 62.300 -0.224 0.000 0.928 27 V CB 1.303 32.879 31.823 -0.412 0.000 1.004 27 V HN 0.904 nan 8.190 nan 0.000 0.444 28 F N 1.451 121.380 119.950 -0.035 0.000 2.693 28 F HA 0.738 5.264 4.527 -0.000 0.000 0.309 28 F C -0.467 175.377 175.800 0.074 0.000 1.129 28 F CA -0.805 57.232 58.000 0.061 0.000 0.948 28 F CB 1.139 40.104 39.000 -0.058 0.000 1.315 28 F HN 0.640 nan 8.300 nan 0.000 0.447 29 S N 1.128 117.063 115.700 0.392 0.000 2.481 29 S HA 0.204 4.673 4.470 -0.000 0.000 0.276 29 S C 0.782 175.598 174.600 0.359 0.000 1.247 29 S CA -0.112 58.235 58.200 0.246 0.000 1.053 29 S CB 0.545 63.860 63.200 0.191 0.000 0.925 29 S HN 0.756 nan 8.310 nan 0.000 0.491 30 E N 4.175 124.496 120.200 0.202 0.000 2.097 30 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 30 E C 2.185 178.886 176.600 0.169 0.000 1.000 30 E CA 1.935 58.482 56.400 0.245 0.000 0.804 30 E CB -0.316 29.442 29.700 0.096 0.000 0.740 30 E HN 0.797 nan 8.360 nan 0.000 0.454 31 A N 0.449 123.343 122.820 0.123 0.000 1.855 31 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 31 A C 2.480 180.111 177.584 0.078 0.000 1.191 31 A CA 1.648 53.729 52.037 0.075 0.000 0.613 31 A CB -1.013 18.035 19.000 0.080 0.000 0.829 31 A HN 0.262 nan 8.150 nan 0.000 0.442 32 V N -0.099 119.945 119.914 0.216 0.000 2.515 32 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 32 V C 2.334 178.627 176.094 0.332 0.000 1.058 32 V CA 2.618 65.164 62.300 0.411 0.000 1.064 32 V CB -0.784 31.352 31.823 0.522 0.000 0.675 32 V HN 0.620 nan 8.190 nan 0.000 0.461 33 R N -0.343 120.223 120.500 0.109 0.000 2.090 33 R HA -0.127 4.213 4.340 -0.000 0.000 0.228 33 R C 2.524 178.714 176.300 -0.183 0.000 1.110 33 R CA 1.956 57.896 56.100 -0.266 0.000 0.973 33 R CB -0.469 29.252 30.300 -0.965 0.000 0.869 33 R HN 0.710 nan 8.270 nan 0.000 0.440 34 Q N -0.589 119.141 119.800 -0.116 0.000 2.167 34 Q HA -0.148 4.191 4.340 -0.000 0.000 0.202 34 Q C 1.546 177.436 176.000 -0.183 0.000 0.970 34 Q CA 1.248 56.977 55.803 -0.123 0.000 0.855 34 Q CB 0.318 29.007 28.738 -0.081 0.000 0.911 34 Q HN 0.366 nan 8.270 nan 0.000 0.438 35 Q N -1.486 118.137 119.800 -0.294 0.000 2.339 35 Q HA -0.014 4.326 4.340 -0.000 0.000 0.205 35 Q C -0.119 175.430 176.000 -0.751 0.000 0.925 35 Q CA 0.559 55.951 55.803 -0.685 0.000 0.898 35 Q CB 0.730 28.720 28.738 -1.247 0.000 1.013 35 Q HN 0.405 nan 8.270 nan 0.000 0.504 36 W N 1.185 122.541 121.300 0.093 0.000 2.036 36 W HA 0.305 4.965 4.660 -0.000 0.000 0.294 36 W C -2.178 174.401 176.519 0.099 0.000 0.948 36 W CA -1.880 55.546 57.345 0.135 0.000 1.774 36 W CB 0.920 30.437 29.460 0.095 0.000 1.950 36 W HN 0.025 nan 8.180 nan 0.000 0.384 37 P HA -0.213 nan 4.420 nan 0.000 0.225 37 P C 1.705 179.130 177.300 0.209 0.000 1.148 37 P CA 1.636 64.847 63.100 0.186 0.000 0.779 37 P CB -0.129 31.624 31.700 0.088 0.000 0.780 38 H N -0.535 118.642 119.070 0.177 0.000 2.524 38 H HA 0.048 4.604 4.556 -0.000 0.000 0.282 38 H C 1.357 176.709 175.328 0.041 0.000 1.016 38 H CA 0.630 56.740 56.048 0.102 0.000 1.270 38 H CB -0.975 28.841 29.762 0.090 0.000 1.394 38 H HN 0.181 nan 8.280 nan 0.000 0.568 39 L N -0.027 120.881 121.223 -0.524 0.000 2.552 39 L HA 0.053 4.393 4.340 -0.000 0.000 0.227 39 L C -0.035 176.438 176.870 -0.661 0.000 1.146 39 L CA 0.288 54.743 54.840 -0.641 0.000 0.858 39 L CB -0.187 41.400 42.059 -0.786 0.000 0.969 39 L HN 0.114 nan 8.230 nan 0.000 0.451 40 Y N -1.402 118.828 120.300 -0.116 0.000 2.485 40 Y HA 0.380 4.930 4.550 -0.000 0.000 0.345 40 Y C 0.177 176.046 175.900 -0.052 0.000 0.998 40 Y CA -1.127 56.914 58.100 -0.098 0.000 1.059 40 Y CB 1.258 39.620 38.460 -0.163 0.000 1.234 40 Y HN -0.205 nan 8.280 nan 0.000 0.461 41 N N 2.111 120.884 118.700 0.122 0.000 2.696 41 N HA 0.074 4.814 4.740 -0.000 0.000 0.246 41 N C 0.605 176.182 175.510 0.112 0.000 1.057 41 N CA -0.162 52.942 53.050 0.090 0.000 0.867 41 N CB 0.937 39.462 38.487 0.063 0.000 1.141 41 N HN 0.859 nan 8.380 nan 0.000 0.517 42 E N 2.405 122.666 120.200 0.101 0.000 2.097 42 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 42 E C 0.467 177.197 176.600 0.215 0.000 1.000 42 E CA 1.914 58.392 56.400 0.130 0.000 0.804 42 E CB 0.178 29.927 29.700 0.082 0.000 0.740 42 E HN 0.472 nan 8.360 nan 0.000 0.454 43 D N 0.060 120.556 120.400 0.160 0.000 2.117 43 D HA -0.154 4.486 4.640 -0.000 0.000 0.198 43 D C 1.826 178.272 176.300 0.243 0.000 0.982 43 D CA 1.276 55.390 54.000 0.191 0.000 0.828 43 D CB -0.315 40.555 40.800 0.116 0.000 0.967 43 D HN 0.455 nan 8.370 nan 0.000 0.464 44 E N 0.899 121.202 120.200 0.172 0.000 2.051 44 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 44 E C 1.956 178.656 176.600 0.166 0.000 0.991 44 E CA 1.003 57.486 56.400 0.139 0.000 0.799 44 E CB 0.102 29.856 29.700 0.090 0.000 0.748 44 E HN 0.420 nan 8.360 nan 0.000 0.449 45 E N -0.214 120.108 120.200 0.204 0.000 2.204 45 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 45 E C 2.043 178.910 176.600 0.445 0.000 0.989 45 E CA 0.693 57.231 56.400 0.230 0.000 0.824 45 E CB -0.574 29.208 29.700 0.136 0.000 0.756 45 E HN 0.358 nan 8.360 nan 0.000 0.477 46 F N 2.032 122.208 119.950 0.377 0.000 2.146 46 F HA -0.019 4.508 4.527 -0.000 0.000 0.298 46 F C 2.595 178.451 175.800 0.094 0.000 1.096 46 F CA 1.228 59.377 58.000 0.249 0.000 1.275 46 F CB 0.051 39.118 39.000 0.112 0.000 1.008 46 F HN -0.181 nan 8.300 nan 0.000 0.480 47 R N 0.333 120.851 120.500 0.029 0.000 2.075 47 R HA -0.160 4.180 4.340 -0.000 0.000 0.232 47 R C 1.946 178.179 176.300 -0.112 0.000 1.126 47 R CA 1.634 57.674 56.100 -0.101 0.000 0.963 47 R CB -0.387 29.937 30.300 0.040 0.000 0.858 47 R HN 0.287 nan 8.270 nan 0.000 0.435 48 N N 0.568 119.260 118.700 -0.013 0.000 2.104 48 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 48 N C 1.535 177.031 175.510 -0.023 0.000 1.024 48 N CA 1.577 54.626 53.050 -0.002 0.000 0.853 48 N CB -0.395 38.120 38.487 0.046 0.000 1.008 48 N HN 0.256 nan 8.380 nan 0.000 0.424 49 A N 0.403 123.216 122.820 -0.011 0.000 1.877 49 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 49 A C 2.460 179.949 177.584 -0.157 0.000 1.186 49 A CA 1.465 53.490 52.037 -0.019 0.000 0.620 49 A CB -0.774 18.281 19.000 0.091 0.000 0.822 49 A HN 0.113 nan 8.150 nan 0.000 0.443 50 V N 0.751 120.469 119.914 -0.328 0.000 2.323 50 V HA -0.225 3.895 4.120 -0.000 0.000 0.244 50 V C 2.255 178.221 176.094 -0.213 0.000 1.041 50 V CA 2.089 64.186 62.300 -0.338 0.000 1.025 50 V CB -1.111 30.393 31.823 -0.531 0.000 0.656 50 V HN 0.529 nan 8.190 nan 0.000 0.451 51 N N 0.237 118.827 118.700 -0.183 0.000 2.104 51 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 51 N C 1.835 177.250 175.510 -0.158 0.000 1.024 51 N CA 1.392 54.356 53.050 -0.144 0.000 0.853 51 N CB -0.279 38.141 38.487 -0.112 0.000 1.008 51 N HN 0.498 nan 8.380 nan 0.000 0.424 52 E N 0.153 120.266 120.200 -0.145 0.000 2.072 52 E HA -0.023 4.327 4.350 -0.000 0.000 0.190 52 E C 2.107 178.600 176.600 -0.177 0.000 0.982 52 E CA 0.459 56.755 56.400 -0.173 0.000 0.803 52 E CB -0.262 29.377 29.700 -0.102 0.000 0.755 52 E HN 0.125 nan 8.360 nan 0.000 0.453 53 V N 1.895 121.731 119.914 -0.130 0.000 2.295 53 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 53 V C 2.343 178.355 176.094 -0.137 0.000 1.049 53 V CA 1.719 63.953 62.300 -0.110 0.000 1.024 53 V CB -0.381 31.392 31.823 -0.083 0.000 0.648 53 V HN 0.198 nan 8.190 nan 0.000 0.447 54 K N -0.367 119.946 120.400 -0.144 0.000 2.063 54 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 54 K C 2.442 178.936 176.600 -0.176 0.000 1.048 54 K CA 1.530 57.735 56.287 -0.137 0.000 0.928 54 K CB -0.278 32.148 32.500 -0.122 0.000 0.713 54 K HN 0.237 nan 8.250 nan 0.000 0.442 55 R N 0.537 120.892 120.500 -0.242 0.000 2.120 55 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 55 R C 2.098 178.054 176.300 -0.573 0.000 1.123 55 R CA 1.252 57.118 56.100 -0.389 0.000 0.975 55 R CB -0.107 29.926 30.300 -0.446 0.000 0.866 55 R HN 0.195 nan 8.270 nan 0.000 0.446 56 A N 0.639 123.210 122.820 -0.415 0.000 1.897 56 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 56 A C 2.173 179.583 177.584 -0.290 0.000 1.181 56 A CA 1.126 52.938 52.037 -0.375 0.000 0.620 56 A CB -0.302 18.598 19.000 -0.168 0.000 0.821 56 A HN 0.268 nan 8.150 nan 0.000 0.443 57 M N -1.339 118.151 119.600 -0.184 0.000 2.229 57 M HA -0.164 4.316 4.480 -0.000 0.000 0.264 57 M C 2.373 178.598 176.300 -0.126 0.000 1.063 57 M CA 1.740 56.965 55.300 -0.125 0.000 1.114 57 M CB -0.266 32.285 32.600 -0.082 0.000 1.387 57 M HN 0.516 nan 8.290 nan 0.000 0.420 58 Q N 0.561 120.299 119.800 -0.103 0.000 2.135 58 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 58 Q C 1.378 177.398 176.000 0.032 0.000 0.981 58 Q CA 1.910 57.708 55.803 -0.007 0.000 0.856 58 Q CB -0.125 28.655 28.738 0.070 0.000 0.902 58 Q HN 0.420 nan 8.270 nan 0.000 0.425 59 F N -1.525 118.125 119.950 -0.501 0.000 2.780 59 F HA 0.311 4.837 4.527 -0.000 0.000 0.299 59 F C 1.592 176.906 175.800 -0.810 0.000 1.146 59 F CA 0.725 58.261 58.000 -0.773 0.000 1.428 59 F CB 0.379 38.582 39.000 -1.329 0.000 1.115 59 F HN 0.255 nan 8.300 nan 0.000 0.583 60 G N -0.520 108.039 108.800 -0.402 0.000 2.227 60 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.168 60 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.168 60 G C -0.191 174.534 174.900 -0.293 0.000 1.006 60 G CA -0.211 44.679 45.100 -0.350 0.000 0.684 60 G HN 0.031 nan 8.290 nan 0.000 0.489 61 V N 1.269 121.060 119.914 -0.206 0.000 2.508 61 V HA 0.394 4.513 4.120 -0.000 0.000 0.281 61 V C 1.503 177.657 176.094 0.100 0.000 1.041 61 V CA 1.213 63.567 62.300 0.090 0.000 1.016 61 V CB 1.475 33.403 31.823 0.174 0.000 0.984 61 V HN 0.369 nan 8.190 nan 0.000 0.478 62 K N 3.333 123.846 120.400 0.188 0.000 2.168 62 K HA 0.134 4.454 4.320 -0.000 0.000 0.201 62 K C 0.588 177.245 176.600 0.095 0.000 1.049 62 K CA 0.839 57.196 56.287 0.117 0.000 0.974 62 K CB 0.429 33.005 32.500 0.128 0.000 0.792 62 K HN 0.753 nan 8.250 nan 0.000 0.463 63 T N 0.449 115.079 114.554 0.126 0.000 2.861 63 T HA 0.541 4.891 4.350 -0.000 0.000 0.287 63 T C -0.805 173.957 174.700 0.103 0.000 1.003 63 T CA -0.610 61.537 62.100 0.078 0.000 0.977 63 T CB 1.702 70.590 68.868 0.032 0.000 0.996 63 T HN -0.006 nan 8.240 nan 0.000 0.448 64 I N 2.413 123.028 120.570 0.075 0.000 2.436 64 I HA 0.496 4.666 4.170 -0.000 0.000 0.289 64 I C -0.298 175.856 176.117 0.062 0.000 1.010 64 I CA -1.251 60.100 61.300 0.085 0.000 1.098 64 I CB 2.039 40.092 38.000 0.088 0.000 1.266 64 I HN 0.351 nan 8.210 nan 0.000 0.434 65 V N 5.255 125.197 119.914 0.048 0.000 2.394 65 V HA 0.466 4.586 4.120 -0.000 0.000 0.282 65 V C -0.889 175.201 176.094 -0.007 0.000 1.031 65 V CA -0.017 62.306 62.300 0.038 0.000 0.881 65 V CB 1.572 33.378 31.823 -0.027 0.000 0.982 65 V HN 0.719 nan 8.190 nan 0.000 0.451 66 D N 8.128 128.597 120.400 0.116 0.000 2.441 66 D HA 0.504 5.144 4.640 -0.000 0.000 0.231 66 D C -2.237 174.168 176.300 0.176 0.000 1.073 66 D CA -2.147 51.874 54.000 0.035 0.000 0.850 66 D CB 2.267 43.112 40.800 0.075 0.000 1.062 66 D HN 0.507 nan 8.370 nan 0.000 0.524 67 P HA 0.108 nan 4.420 nan 0.000 0.249 67 P C -0.253 177.160 177.300 0.188 0.000 1.544 67 P CA -0.259 62.945 63.100 0.173 0.000 0.932 67 P CB -0.314 31.297 31.700 -0.148 0.000 1.524 68 T N 0.925 115.585 114.554 0.177 0.000 2.769 68 T HA 0.292 4.642 4.350 -0.000 0.000 0.293 68 T C 0.745 175.470 174.700 0.042 0.000 0.931 68 T CA 0.079 62.277 62.100 0.163 0.000 1.139 68 T CB 0.346 69.296 68.868 0.137 0.000 0.881 68 T HN 0.012 nan 8.240 nan 0.000 0.532 69 V N 1.160 121.082 119.914 0.015 0.000 3.105 69 V HA 0.607 4.727 4.120 -0.000 0.000 0.311 69 V C 0.344 176.428 176.094 -0.017 0.000 1.282 69 V CA -1.716 60.580 62.300 -0.007 0.000 1.065 69 V CB 1.751 33.576 31.823 0.004 0.000 1.136 69 V HN 0.736 nan 8.190 nan 0.000 0.469 70 M N 1.415 121.027 119.600 0.020 0.000 2.290 70 M HA 0.302 4.782 4.480 -0.000 0.000 0.356 70 M C 1.137 177.468 176.300 0.051 0.000 1.448 70 M CA 2.065 57.386 55.300 0.036 0.000 0.993 70 M CB -0.304 32.356 32.600 0.100 0.000 1.934 70 M HN 1.660 nan 8.290 nan 0.000 0.461 71 G N 3.991 112.794 108.800 0.004 0.000 2.232 71 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.226 71 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.226 71 G C 0.317 175.177 174.900 -0.068 0.000 0.996 71 G CA 0.247 45.359 45.100 0.021 0.000 0.626 71 G HN 0.645 nan 8.290 nan 0.000 0.509 72 L N 0.395 121.511 121.223 -0.178 0.000 2.858 72 L HA 0.513 4.852 4.340 -0.000 0.000 0.251 72 L C 1.673 178.243 176.870 -0.500 0.000 1.149 72 L CA 0.444 55.103 54.840 -0.303 0.000 0.955 72 L CB 0.656 42.487 42.059 -0.379 0.000 1.289 72 L HN 1.062 nan 8.230 nan 0.000 0.542 73 G N 1.896 110.338 108.800 -0.597 0.000 2.248 73 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.252 73 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.252 73 G C 0.223 174.706 174.900 -0.695 0.000 1.085 73 G CA -0.085 44.309 45.100 -1.176 0.000 0.845 73 G HN 0.378 nan 8.290 nan 0.000 0.494 74 R N 0.431 120.752 120.500 -0.299 0.000 2.480 74 R HA 0.278 4.618 4.340 -0.000 0.000 0.303 74 R C -0.999 175.281 176.300 -0.033 0.000 0.985 74 R CA 0.370 56.402 56.100 -0.114 0.000 1.051 74 R CB 0.328 30.596 30.300 -0.054 0.000 0.935 74 R HN 0.155 nan 8.270 nan 0.000 0.410 75 D N 5.264 125.693 120.400 0.048 0.000 2.421 75 D HA 0.077 4.717 4.640 -0.000 0.000 0.254 75 D C 0.469 176.867 176.300 0.163 0.000 1.238 75 D CA -0.585 53.493 54.000 0.131 0.000 0.919 75 D CB 1.168 42.090 40.800 0.204 0.000 1.152 75 D HN 0.538 nan 8.370 nan 0.000 0.552 76 I N 3.836 124.473 120.570 0.113 0.000 2.493 76 I HA -0.072 4.098 4.170 -0.000 0.000 0.254 76 I C 2.048 178.231 176.117 0.110 0.000 1.160 76 I CA 1.209 62.568 61.300 0.098 0.000 1.445 76 I CB 0.134 38.170 38.000 0.060 0.000 1.086 76 I HN 0.313 nan 8.210 nan 0.000 0.433 77 R N -1.032 119.541 120.500 0.121 0.000 2.073 77 R HA -0.128 4.212 4.340 -0.000 0.000 0.229 77 R C 2.244 178.626 176.300 0.137 0.000 1.120 77 R CA 1.675 57.837 56.100 0.103 0.000 0.967 77 R CB -0.560 29.790 30.300 0.084 0.000 0.862 77 R HN 0.346 nan 8.270 nan 0.000 0.436 78 F N 1.041 121.032 119.950 0.068 0.000 2.134 78 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 78 F C 2.060 177.938 175.800 0.130 0.000 1.097 78 F CA 1.530 59.593 58.000 0.105 0.000 1.264 78 F CB -0.006 39.073 39.000 0.131 0.000 1.001 78 F HN -0.082 nan 8.300 nan 0.000 0.479 79 M N 0.310 120.049 119.600 0.232 0.000 2.117 79 M HA -0.221 4.259 4.480 -0.000 0.000 0.262 79 M C 2.100 178.419 176.300 0.031 0.000 1.065 79 M CA 2.233 57.611 55.300 0.130 0.000 1.114 79 M CB -0.520 32.169 32.600 0.149 0.000 1.361 79 M HN 0.306 nan 8.290 nan 0.000 0.408 80 E N -0.178 120.041 120.200 0.032 0.000 2.435 80 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 80 E C 1.779 178.375 176.600 -0.007 0.000 1.029 80 E CA 0.600 57.007 56.400 0.012 0.000 0.865 80 E CB -0.211 29.499 29.700 0.018 0.000 0.833 80 E HN 0.455 nan 8.360 nan 0.000 0.510 81 K N 1.215 121.592 120.400 -0.039 0.000 2.062 81 K HA -0.017 4.303 4.320 -0.000 0.000 0.205 81 K C 0.932 177.610 176.600 0.129 0.000 1.051 81 K CA 0.756 57.014 56.287 -0.048 0.000 0.941 81 K CB 0.189 32.565 32.500 -0.207 0.000 0.719 81 K HN -0.007 nan 8.250 nan 0.000 0.440 82 V N 0.357 120.290 119.914 0.032 0.000 3.751 82 V HA -0.084 4.036 4.120 -0.000 0.000 0.279 82 V C 1.795 177.882 176.094 -0.012 0.000 1.010 82 V CA 0.178 62.460 62.300 -0.030 0.000 1.015 82 V CB 1.157 32.883 31.823 -0.162 0.000 1.240 82 V HN 0.327 nan 8.190 nan 0.000 0.438 83 V N -1.518 118.380 119.914 -0.026 0.000 0.582 83 V HA -0.430 3.690 4.120 -0.000 0.000 0.092 83 V C 2.089 178.181 176.094 -0.004 0.000 1.874 83 V CA 2.483 64.776 62.300 -0.011 0.000 3.418 83 V CB -1.694 30.129 31.823 0.001 0.000 0.707 83 V HN 0.955 nan 8.190 nan 0.000 0.732 84 K N 0.269 120.674 120.400 0.009 0.000 2.113 84 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 84 K C 1.937 178.550 176.600 0.021 0.000 1.047 84 K CA 1.768 58.063 56.287 0.014 0.000 0.928 84 K CB -0.319 32.191 32.500 0.017 0.000 0.716 84 K HN 0.795 nan 8.250 nan 0.000 0.446 85 A N 0.466 123.308 122.820 0.037 0.000 2.169 85 A HA -0.052 4.268 4.320 -0.000 0.000 0.212 85 A C 1.883 179.452 177.584 -0.027 0.000 1.153 85 A CA 1.534 53.589 52.037 0.031 0.000 0.756 85 A CB -0.205 18.840 19.000 0.075 0.000 0.813 85 A HN 0.474 nan 8.150 nan 0.000 0.471 86 T N -6.662 107.871 114.554 -0.035 0.000 3.176 86 T HA 0.433 4.783 4.350 -0.000 0.000 0.259 86 T C 1.411 176.091 174.700 -0.032 0.000 0.978 86 T CA 1.134 63.205 62.100 -0.049 0.000 1.050 86 T CB -0.006 68.821 68.868 -0.068 0.000 1.136 86 T HN 1.624 nan 8.240 nan 0.000 0.465 87 G N 1.577 110.364 108.800 -0.022 0.000 2.131 87 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.223 87 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.223 87 G C -0.140 174.753 174.900 -0.012 0.000 0.990 87 G CA -0.017 45.075 45.100 -0.014 0.000 0.671 87 G HN 0.801 nan 8.290 nan 0.000 0.521 88 I N 1.114 121.676 120.570 -0.013 0.000 2.519 88 I HA 0.441 4.611 4.170 -0.000 0.000 0.287 88 I C 0.117 176.237 176.117 0.004 0.000 1.047 88 I CA -1.412 59.886 61.300 -0.003 0.000 1.381 88 I CB 0.524 38.521 38.000 -0.004 0.000 1.417 88 I HN 0.124 nan 8.210 nan 0.000 0.540 89 N N 7.202 125.908 118.700 0.010 0.000 2.452 89 N HA 0.246 4.986 4.740 -0.000 0.000 0.266 89 N C -1.057 174.460 175.510 0.012 0.000 1.175 89 N CA -0.104 52.948 53.050 0.004 0.000 0.945 89 N CB 0.718 39.203 38.487 -0.002 0.000 1.063 89 N HN 0.446 nan 8.380 nan 0.000 0.472 90 L N 3.405 124.636 121.223 0.012 0.000 2.404 90 L HA 0.388 4.727 4.340 -0.000 0.000 0.272 90 L C -1.165 175.731 176.870 0.043 0.000 0.980 90 L CA -0.739 54.123 54.840 0.035 0.000 0.836 90 L CB 1.692 43.778 42.059 0.045 0.000 1.238 90 L HN 0.195 nan 8.230 nan 0.000 0.408 91 V N 5.074 125.032 119.914 0.073 0.000 2.348 91 V HA 0.729 4.849 4.120 -0.000 0.000 0.270 91 V C 0.702 176.981 176.094 0.308 0.000 1.037 91 V CA -0.315 62.072 62.300 0.145 0.000 0.872 91 V CB 0.738 32.628 31.823 0.112 0.000 1.002 91 V HN 0.892 nan 8.190 nan 0.000 0.464 92 A N 4.186 127.104 122.820 0.163 0.000 2.302 92 A HA 0.896 5.216 4.320 -0.000 0.000 0.285 92 A C 0.540 177.943 177.584 -0.302 0.000 1.105 92 A CA 0.193 52.260 52.037 0.049 0.000 0.816 92 A CB 1.061 20.060 19.000 -0.001 0.000 1.067 92 A HN 1.003 nan 8.150 nan 0.000 0.489 93 G N -1.079 107.312 108.800 -0.681 0.000 2.788 93 G HA2 0.609 4.569 3.960 -0.000 0.000 0.293 93 G HA3 0.609 4.569 3.960 -0.000 0.000 0.293 93 G C -0.499 174.049 174.900 -0.588 0.000 1.305 93 G CA 0.077 44.352 45.100 -1.376 0.000 1.005 93 G HN 0.912 nan 8.290 nan 0.000 0.496 94 T N -2.296 111.947 114.554 -0.518 0.000 2.910 94 T HA 0.824 5.174 4.350 -0.000 0.000 0.287 94 T C 0.252 174.690 174.700 -0.437 0.000 1.050 94 T CA 0.919 62.838 62.100 -0.302 0.000 1.011 94 T CB 1.332 70.112 68.868 -0.148 0.000 1.195 94 T HN 2.263 nan 8.240 nan 0.000 0.540 95 G N 0.510 108.984 108.800 -0.543 0.000 2.315 95 G HA2 0.219 4.179 3.960 -0.000 0.000 0.296 95 G HA3 0.219 4.179 3.960 -0.000 0.000 0.296 95 G C -1.875 172.900 174.900 -0.208 0.000 1.289 95 G CA -0.483 44.081 45.100 -0.894 0.000 0.996 95 G HN 0.864 nan 8.290 nan 0.000 0.487 96 I N -0.004 120.520 120.570 -0.077 0.000 2.569 96 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 96 I C -1.317 174.861 176.117 0.102 0.000 1.088 96 I CA -0.691 60.662 61.300 0.089 0.000 1.047 96 I CB 2.430 40.506 38.000 0.126 0.000 1.237 96 I HN 0.609 nan 8.210 nan 0.000 0.421 97 Y N 8.524 128.820 120.300 -0.007 0.000 2.491 97 Y HA 0.700 5.250 4.550 -0.000 0.000 0.334 97 Y C -0.581 175.277 175.900 -0.070 0.000 0.969 97 Y CA -0.666 57.428 58.100 -0.010 0.000 1.241 97 Y CB 0.595 39.050 38.460 -0.007 0.000 1.105 97 Y HN 0.384 nan 8.280 nan 0.000 0.503 98 I N 1.410 121.836 120.570 -0.240 0.000 2.894 98 I HA 0.383 4.553 4.170 -0.000 0.000 0.302 98 I C -1.297 174.762 176.117 -0.097 0.000 1.188 98 I CA -0.977 60.200 61.300 -0.206 0.000 1.014 98 I CB 1.965 39.904 38.000 -0.102 0.000 1.242 98 I HN 0.252 nan 8.210 nan 0.000 0.430 99 Y N 2.646 122.837 120.300 -0.181 0.000 2.535 99 Y HA 0.432 4.982 4.550 -0.000 0.000 0.266 99 Y C 1.196 177.047 175.900 -0.082 0.000 1.088 99 Y CA 0.122 58.141 58.100 -0.135 0.000 1.285 99 Y CB 0.040 38.438 38.460 -0.103 0.000 1.166 99 Y HN 0.540 nan 8.280 nan 0.000 0.525 100 I N -1.718 118.895 120.570 0.072 0.000 3.882 100 I HA 0.158 4.328 4.170 -0.000 0.000 0.252 100 I C -0.467 175.646 176.117 -0.007 0.000 1.087 100 I CA -0.051 61.267 61.300 0.029 0.000 1.764 100 I CB 0.321 38.337 38.000 0.026 0.000 1.620 100 I HN -0.309 nan 8.210 nan 0.000 0.437 101 D N 1.557 121.938 120.400 -0.031 0.000 2.340 101 D HA 0.556 5.195 4.640 -0.000 0.000 0.240 101 D C -0.703 175.553 176.300 -0.073 0.000 1.001 101 D CA -0.355 53.618 54.000 -0.045 0.000 0.888 101 D CB 2.727 43.501 40.800 -0.044 0.000 1.310 101 D HN -0.051 nan 8.370 nan 0.000 0.474 102 L N 1.612 122.794 121.223 -0.069 0.000 2.453 102 L HA 0.286 4.626 4.340 -0.000 0.000 0.261 102 L C -1.895 174.978 176.870 0.005 0.000 1.179 102 L CA -1.395 53.402 54.840 -0.071 0.000 0.813 102 L CB 0.050 42.011 42.059 -0.163 0.000 1.110 102 L HN 0.103 nan 8.230 nan 0.000 0.466 103 P HA -0.006 nan 4.420 nan 0.000 0.268 103 P C 0.280 177.682 177.300 0.170 0.000 1.208 103 P CA -0.105 63.021 63.100 0.043 0.000 0.777 103 P CB 0.296 32.115 31.700 0.200 0.000 0.875 104 F N -0.147 119.919 119.950 0.193 0.000 2.236 104 F HA -0.197 4.330 4.527 -0.000 0.000 0.302 104 F C 2.316 178.188 175.800 0.120 0.000 1.073 104 F CA 1.288 59.370 58.000 0.136 0.000 1.336 104 F CB -1.561 37.489 39.000 0.084 0.000 1.040 104 F HN 0.405 nan 8.300 nan 0.000 0.507 105 Y N -0.012 120.397 120.300 0.182 0.000 2.139 105 Y HA -0.326 4.224 4.550 -0.000 0.000 0.282 105 Y C 1.753 177.559 175.900 -0.157 0.000 1.179 105 Y CA 1.596 59.651 58.100 -0.074 0.000 1.161 105 Y CB -0.967 37.316 38.460 -0.295 0.000 0.970 105 Y HN 0.034 nan 8.280 nan 0.000 0.511 106 F N 0.481 120.463 119.950 0.054 0.000 2.811 106 F HA 0.095 4.621 4.527 -0.000 0.000 0.301 106 F C 0.586 176.352 175.800 -0.057 0.000 1.151 106 F CA -0.114 57.863 58.000 -0.039 0.000 1.412 106 F CB -0.388 38.665 39.000 0.088 0.000 1.113 106 F HN -0.136 nan 8.300 nan 0.000 0.579 107 L N 1.808 123.091 121.223 0.100 0.000 2.660 107 L HA -0.115 4.225 4.340 -0.000 0.000 0.272 107 L C 0.719 177.595 176.870 0.009 0.000 1.194 107 L CA 0.271 55.158 54.840 0.078 0.000 0.945 107 L CB -0.301 41.816 42.059 0.096 0.000 1.212 107 L HN 0.332 nan 8.230 nan 0.000 0.490 108 N N 3.614 122.331 118.700 0.028 0.000 2.686 108 N HA -0.204 4.536 4.740 -0.000 0.000 0.261 108 N C -0.298 175.201 175.510 -0.019 0.000 1.001 108 N CA 0.832 53.886 53.050 0.007 0.000 0.764 108 N CB -0.361 38.125 38.487 -0.003 0.000 0.898 108 N HN 0.580 nan 8.380 nan 0.000 0.544 109 R N 0.242 120.744 120.500 0.003 0.000 2.637 109 R HA 0.341 4.681 4.340 -0.000 0.000 0.291 109 R C 0.370 176.692 176.300 0.037 0.000 0.963 109 R CA -0.618 55.476 56.100 -0.010 0.000 0.901 109 R CB 1.567 31.839 30.300 -0.047 0.000 1.160 109 R HN 0.249 nan 8.270 nan 0.000 0.457 110 S N 1.357 117.067 115.700 0.017 0.000 2.603 110 S HA 0.153 4.622 4.470 -0.000 0.000 0.268 110 S C 1.531 176.145 174.600 0.025 0.000 1.317 110 S CA -0.628 57.583 58.200 0.018 0.000 1.012 110 S CB 0.609 63.812 63.200 0.005 0.000 0.926 110 S HN 0.590 nan 8.310 nan 0.000 0.539 111 I N 0.699 121.276 120.570 0.013 0.000 2.335 111 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 111 I C 1.953 178.057 176.117 -0.021 0.000 1.129 111 I CA 1.354 62.653 61.300 -0.001 0.000 1.402 111 I CB -0.431 37.572 38.000 0.006 0.000 1.069 111 I HN 0.662 nan 8.210 nan 0.000 0.424 112 D N 0.962 121.356 120.400 -0.010 0.000 2.144 112 D HA -0.199 4.441 4.640 -0.000 0.000 0.199 112 D C 2.004 178.288 176.300 -0.027 0.000 0.984 112 D CA 1.606 55.597 54.000 -0.015 0.000 0.834 112 D CB -0.141 40.657 40.800 -0.003 0.000 0.955 112 D HN 0.623 nan 8.370 nan 0.000 0.465 113 E N 0.378 120.570 120.200 -0.013 0.000 2.285 113 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 113 E C 2.231 178.824 176.600 -0.012 0.000 0.997 113 E CA 0.273 56.670 56.400 -0.004 0.000 0.845 113 E CB -0.220 29.486 29.700 0.010 0.000 0.782 113 E HN 0.281 nan 8.360 nan 0.000 0.491 114 I N 1.928 122.476 120.570 -0.036 0.000 2.286 114 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 114 I C 2.711 178.454 176.117 -0.624 0.000 1.104 114 I CA 1.002 62.191 61.300 -0.186 0.000 1.397 114 I CB -0.329 37.573 38.000 -0.164 0.000 1.072 114 I HN 0.161 nan 8.210 nan 0.000 0.417 115 A N 0.722 123.305 122.820 -0.395 0.000 1.908 115 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 115 A C 1.923 179.405 177.584 -0.171 0.000 1.181 115 A CA 2.081 53.934 52.037 -0.306 0.000 0.627 115 A CB -0.616 18.337 19.000 -0.078 0.000 0.818 115 A HN 0.344 nan 8.150 nan 0.000 0.445 116 D N 0.094 120.433 120.400 -0.100 0.000 2.182 116 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 116 D C 1.882 178.199 176.300 0.028 0.000 0.986 116 D CA 0.998 54.992 54.000 -0.010 0.000 0.847 116 D CB -0.321 40.479 40.800 0.001 0.000 0.942 116 D HN 0.498 nan 8.370 nan 0.000 0.467 117 L N -0.230 120.964 121.223 -0.048 0.000 2.056 117 L HA -0.146 4.193 4.340 -0.000 0.000 0.207 117 L C 2.298 179.318 176.870 0.251 0.000 1.078 117 L CA 0.714 55.586 54.840 0.052 0.000 0.749 117 L CB -0.382 41.694 42.059 0.028 0.000 0.901 117 L HN -0.026 nan 8.230 nan 0.000 0.433 118 F N 0.054 120.062 119.950 0.097 0.000 2.146 118 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 118 F C 2.399 178.237 175.800 0.063 0.000 1.096 118 F CA 0.616 58.656 58.000 0.067 0.000 1.275 118 F CB -1.043 37.988 39.000 0.051 0.000 1.008 118 F HN -0.040 nan 8.300 nan 0.000 0.480 119 I N -0.586 120.128 120.570 0.240 0.000 2.315 119 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 119 I C 2.530 178.728 176.117 0.134 0.000 1.117 119 I CA 1.478 62.868 61.300 0.150 0.000 1.404 119 I CB -0.557 37.505 38.000 0.104 0.000 1.071 119 I HN 0.156 nan 8.210 nan 0.000 0.419 120 H N 1.091 120.203 119.070 0.071 0.000 2.353 120 H HA -0.199 4.357 4.556 -0.000 0.000 0.300 120 H C 1.773 177.131 175.328 0.050 0.000 1.090 120 H CA 2.035 58.114 56.048 0.052 0.000 1.327 120 H CB 0.044 29.833 29.762 0.045 0.000 1.383 120 H HN 0.204 nan 8.280 nan 0.000 0.508 121 D N -0.090 120.406 120.400 0.159 0.000 2.144 121 D HA -0.107 4.533 4.640 -0.000 0.000 0.200 121 D C 2.225 178.517 176.300 -0.013 0.000 0.978 121 D CA 1.328 55.370 54.000 0.071 0.000 0.833 121 D CB -0.031 40.833 40.800 0.106 0.000 0.961 121 D HN 0.516 nan 8.370 nan 0.000 0.470 122 I N 0.386 120.962 120.570 0.010 0.000 2.277 122 I HA -0.146 4.024 4.170 -0.000 0.000 0.243 122 I C 2.244 178.346 176.117 -0.024 0.000 1.094 122 I CA 0.928 62.227 61.300 -0.003 0.000 1.393 122 I CB 0.011 38.028 38.000 0.027 0.000 1.078 122 I HN -0.151 nan 8.210 nan 0.000 0.417 123 K N 0.070 120.449 120.400 -0.034 0.000 2.166 123 K HA -0.010 4.310 4.320 -0.000 0.000 0.201 123 K C 1.929 178.472 176.600 -0.094 0.000 1.052 123 K CA 0.788 57.048 56.287 -0.045 0.000 0.969 123 K CB 0.186 32.673 32.500 -0.021 0.000 0.761 123 K HN 0.202 nan 8.250 nan 0.000 0.459 124 E N -0.337 119.746 120.200 -0.196 0.000 2.132 124 E HA 0.128 4.477 4.350 -0.000 0.000 0.193 124 E C 0.880 177.343 176.600 -0.228 0.000 0.951 124 E CA 0.599 56.837 56.400 -0.270 0.000 0.843 124 E CB 0.907 30.280 29.700 -0.544 0.000 0.807 124 E HN 0.284 nan 8.360 nan 0.000 0.467 125 G N 0.551 109.200 108.800 -0.252 0.000 2.361 125 G HA2 0.157 4.116 3.960 -0.000 0.000 0.305 125 G HA3 0.157 4.116 3.960 -0.000 0.000 0.305 125 G C -1.483 173.387 174.900 -0.049 0.000 1.367 125 G CA -0.897 44.134 45.100 -0.116 0.000 0.951 125 G HN 0.004 nan 8.290 nan 0.000 0.615 126 I N 0.915 121.490 120.570 0.008 0.000 2.339 126 I HA 0.394 4.564 4.170 -0.000 0.000 0.290 126 I C 0.578 176.734 176.117 0.065 0.000 0.994 126 I CA -0.282 61.049 61.300 0.052 0.000 1.191 126 I CB 1.582 39.596 38.000 0.024 0.000 1.343 126 I HN 0.744 nan 8.210 nan 0.000 0.458 127 Q N 4.569 124.425 119.800 0.092 0.000 2.452 127 Q HA -0.233 4.107 4.340 -0.000 0.000 0.318 127 Q C 1.021 177.059 176.000 0.063 0.000 1.386 127 Q CA 0.682 56.527 55.803 0.070 0.000 0.872 127 Q CB -1.371 27.398 28.738 0.052 0.000 1.151 127 Q HN 1.246 nan 8.270 nan 0.000 0.417 128 G N -1.272 107.579 108.800 0.084 0.000 2.184 128 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.264 128 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.264 128 G C 0.251 175.176 174.900 0.042 0.000 0.975 128 G CA 1.027 46.165 45.100 0.064 0.000 0.642 128 G HN 0.994 nan 8.290 nan 0.000 0.536 129 T N -2.444 112.132 114.554 0.036 0.000 2.922 129 T HA 0.728 5.078 4.350 -0.000 0.000 0.281 129 T C 1.240 175.943 174.700 0.004 0.000 1.005 129 T CA -0.356 61.755 62.100 0.019 0.000 0.982 129 T CB 1.659 70.540 68.868 0.021 0.000 1.158 129 T HN 0.301 nan 8.240 nan 0.000 0.566 130 L N 0.363 121.585 121.223 -0.002 0.000 2.607 130 L HA 0.321 4.661 4.340 -0.000 0.000 0.228 130 L C 0.491 177.353 176.870 -0.013 0.000 1.123 130 L CA -0.341 54.492 54.840 -0.013 0.000 0.890 130 L CB -0.432 41.621 42.059 -0.009 0.000 1.103 130 L HN 0.626 nan 8.230 nan 0.000 0.468 131 N N 0.622 119.319 118.700 -0.006 0.000 2.497 131 N HA 0.176 4.916 4.740 -0.000 0.000 0.268 131 N C -0.417 175.084 175.510 -0.015 0.000 1.171 131 N CA 0.121 53.168 53.050 -0.005 0.000 0.948 131 N CB 0.705 39.195 38.487 0.006 0.000 1.069 131 N HN -0.025 nan 8.380 nan 0.000 0.460 132 K N 1.024 121.413 120.400 -0.019 0.000 2.221 132 K HA 0.632 4.952 4.320 -0.000 0.000 0.243 132 K C -0.772 175.805 176.600 -0.037 0.000 0.968 132 K CA -0.766 55.503 56.287 -0.029 0.000 0.846 132 K CB 1.607 34.092 32.500 -0.025 0.000 1.141 132 K HN 0.538 nan 8.250 nan 0.000 0.434 133 A N 0.669 123.454 122.820 -0.059 0.000 2.320 133 A HA 0.434 4.754 4.320 -0.000 0.000 0.287 133 A C 0.906 178.451 177.584 -0.065 0.000 1.181 133 A CA -0.069 51.892 52.037 -0.127 0.000 0.831 133 A CB 0.115 19.015 19.000 -0.167 0.000 1.102 133 A HN 0.847 nan 8.150 nan 0.000 0.513 134 G N 1.332 110.125 108.800 -0.012 0.000 3.088 134 G HA2 0.436 4.396 3.960 -0.000 0.000 0.217 134 G HA3 0.436 4.396 3.960 -0.000 0.000 0.217 134 G C 0.044 175.212 174.900 0.445 0.000 1.159 134 G CA 0.616 45.859 45.100 0.238 0.000 0.760 134 G HN 1.024 nan 8.290 nan 0.000 0.550 135 F N -2.513 117.516 119.950 0.131 0.000 2.817 135 F HA 0.743 5.269 4.527 -0.000 0.000 0.317 135 F C -1.172 174.623 175.800 -0.008 0.000 1.168 135 F CA -1.750 56.279 58.000 0.049 0.000 0.911 135 F CB 1.187 40.239 39.000 0.086 0.000 1.337 135 F HN 0.073 nan 8.300 nan 0.000 0.464 139 A N 1.815 124.671 122.820 0.061 0.000 2.556 139 A HA 1.095 5.415 4.320 -0.000 0.000 0.294 139 A C -1.066 176.551 177.584 0.054 0.000 1.091 139 A CA -0.222 51.845 52.037 0.050 0.000 0.704 139 A CB 1.725 20.527 19.000 -0.331 0.000 1.300 139 A HN 2.391 nan 8.150 nan 0.000 0.406 140 A N 0.636 123.523 122.820 0.111 0.000 2.594 140 A HA 0.754 5.074 4.320 -0.000 0.000 0.296 140 A C -1.188 176.345 177.584 -0.085 0.000 1.061 140 A CA -0.255 51.793 52.037 0.017 0.000 0.689 140 A CB 1.477 20.484 19.000 0.012 0.000 1.280 140 A HN 0.834 nan 8.150 nan 0.000 0.406 141 D N -0.897 119.338 120.400 -0.275 0.000 3.402 141 D HA 0.190 4.830 4.640 -0.000 0.000 0.287 141 D C 0.699 176.862 176.300 -0.230 0.000 1.365 141 D CA -0.206 53.550 54.000 -0.406 0.000 1.012 141 D CB 0.912 41.062 40.800 -1.084 0.000 1.325 141 D HN 0.522 nan 8.370 nan 0.000 0.627 142 E N 0.585 120.660 120.200 -0.207 0.000 2.130 142 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 142 E C -1.043 175.519 176.600 -0.064 0.000 0.998 142 E CA 1.342 57.683 56.400 -0.098 0.000 0.806 142 E CB -1.193 28.473 29.700 -0.057 0.000 0.738 142 E HN 0.161 nan 8.360 nan 0.000 0.459 143 P HA 0.055 nan 4.420 nan 0.000 0.231 143 P C 0.560 177.846 177.300 -0.024 0.000 1.158 143 P CA 1.179 64.267 63.100 -0.020 0.000 0.763 143 P CB -0.258 31.448 31.700 0.010 0.000 0.805 144 G N 0.301 109.075 108.800 -0.043 0.000 2.698 144 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.233 144 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.233 144 G C -0.437 174.453 174.900 -0.017 0.000 1.352 144 G CA -0.687 44.394 45.100 -0.032 0.000 0.879 144 G HN 0.101 nan 8.290 nan 0.000 0.567 145 I N 2.911 123.476 120.570 -0.008 0.000 2.357 145 I HA 0.204 4.374 4.170 -0.000 0.000 0.300 145 I C 1.861 177.980 176.117 0.003 0.000 1.159 145 I CA 0.808 62.109 61.300 0.002 0.000 1.339 145 I CB -1.292 36.712 38.000 0.006 0.000 1.458 145 I HN 0.833 nan 8.210 nan 0.000 0.577 146 T N 2.323 116.880 114.554 0.005 0.000 2.771 146 T HA 0.191 4.541 4.350 -0.000 0.000 0.290 146 T C 1.340 176.044 174.700 0.006 0.000 1.005 146 T CA -0.439 61.664 62.100 0.006 0.000 0.944 146 T CB 1.712 70.585 68.868 0.008 0.000 1.147 146 T HN 0.399 nan 8.240 nan 0.000 0.534 147 K N 0.115 120.519 120.400 0.007 0.000 2.002 147 K HA -0.131 4.188 4.320 -0.000 0.000 0.209 147 K C 1.755 178.356 176.600 0.003 0.000 1.048 147 K CA 1.914 58.206 56.287 0.007 0.000 0.930 147 K CB -0.660 31.847 32.500 0.011 0.000 0.714 147 K HN 0.601 nan 8.250 nan 0.000 0.438 148 D N 0.172 120.569 120.400 -0.004 0.000 2.183 148 D HA -0.088 4.552 4.640 -0.000 0.000 0.203 148 D C 1.916 178.199 176.300 -0.027 0.000 0.969 148 D CA 0.451 54.437 54.000 -0.024 0.000 0.842 148 D CB 0.037 40.814 40.800 -0.038 0.000 0.957 148 D HN -0.055 nan 8.370 nan 0.000 0.484 149 V N 1.010 120.918 119.914 -0.010 0.000 2.343 149 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 149 V C 2.403 178.505 176.094 0.013 0.000 1.051 149 V CA 1.403 63.703 62.300 0.001 0.000 1.036 149 V CB -0.288 31.540 31.823 0.010 0.000 0.654 149 V HN 0.209 nan 8.190 nan 0.000 0.451 150 E N 0.094 120.301 120.200 0.012 0.000 2.085 150 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 150 E C 2.358 178.972 176.600 0.023 0.000 0.994 150 E CA 1.427 57.838 56.400 0.018 0.000 0.801 150 E CB -0.109 29.600 29.700 0.015 0.000 0.743 150 E HN 0.571 nan 8.360 nan 0.000 0.453 151 K N 0.177 120.584 120.400 0.012 0.000 2.032 151 K HA -0.147 4.173 4.320 -0.000 0.000 0.209 151 K C 2.224 178.841 176.600 0.028 0.000 1.048 151 K CA 1.398 57.691 56.287 0.010 0.000 0.927 151 K CB -0.180 32.312 32.500 -0.012 0.000 0.712 151 K HN 0.026 nan 8.250 nan 0.000 0.441 152 V N 1.767 121.702 119.914 0.036 0.000 2.427 152 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 152 V C 2.196 178.388 176.094 0.162 0.000 1.051 152 V CA 1.479 63.850 62.300 0.120 0.000 1.048 152 V CB -0.421 31.459 31.823 0.096 0.000 0.666 152 V HN 0.265 nan 8.190 nan 0.000 0.456 153 I N -0.235 120.393 120.570 0.096 0.000 2.208 153 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 153 I C 2.750 178.923 176.117 0.094 0.000 1.097 153 I CA 1.692 63.045 61.300 0.089 0.000 1.363 153 I CB -0.419 37.616 38.000 0.058 0.000 1.051 153 I HN 0.220 nan 8.210 nan 0.000 0.413 154 R N 0.618 121.164 120.500 0.076 0.000 2.115 154 R HA -0.040 4.299 4.340 -0.000 0.000 0.226 154 R C 2.425 178.774 176.300 0.081 0.000 1.100 154 R CA 1.235 57.374 56.100 0.064 0.000 0.980 154 R CB -0.380 29.945 30.300 0.041 0.000 0.875 154 R HN 0.350 nan 8.270 nan 0.000 0.445 155 A N 1.289 124.170 122.820 0.102 0.000 1.969 155 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 155 A C 2.326 180.067 177.584 0.262 0.000 1.169 155 A CA 1.493 53.592 52.037 0.103 0.000 0.635 155 A CB -0.418 18.574 19.000 -0.015 0.000 0.810 155 A HN 0.365 nan 8.150 nan 0.000 0.445 156 A N -0.137 122.874 122.820 0.319 0.000 1.930 156 A HA 0.230 4.550 4.320 -0.000 0.000 0.217 156 A C 2.446 180.124 177.584 0.155 0.000 1.175 156 A CA 1.756 53.952 52.037 0.264 0.000 0.627 156 A CB -0.848 18.246 19.000 0.156 0.000 0.815 156 A HN 0.964 nan 8.150 nan 0.000 0.443 157 A N 0.087 122.976 122.820 0.116 0.000 1.902 157 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 157 A C 2.088 179.715 177.584 0.071 0.000 1.181 157 A CA 1.532 53.614 52.037 0.076 0.000 0.623 157 A CB -0.567 18.468 19.000 0.058 0.000 0.818 157 A HN 0.500 nan 8.150 nan 0.000 0.443 158 I N -0.374 120.244 120.570 0.081 0.000 2.252 158 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 158 I C 2.929 179.095 176.117 0.081 0.000 1.102 158 I CA 0.982 62.321 61.300 0.066 0.000 1.385 158 I CB -0.323 37.707 38.000 0.051 0.000 1.064 158 I HN 0.333 nan 8.210 nan 0.000 0.414 159 A N 0.990 123.888 122.820 0.129 0.000 1.933 159 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 159 A C 2.031 179.672 177.584 0.094 0.000 1.175 159 A CA 2.328 54.452 52.037 0.145 0.000 0.628 159 A CB -0.923 18.238 19.000 0.268 0.000 0.814 159 A HN 0.542 nan 8.150 nan 0.000 0.444 160 N N -0.298 118.448 118.700 0.076 0.000 2.080 160 N HA -0.159 4.581 4.740 -0.000 0.000 0.189 160 N C 1.653 177.180 175.510 0.027 0.000 1.036 160 N CA 1.959 55.031 53.050 0.037 0.000 0.846 160 N CB -0.278 38.222 38.487 0.022 0.000 1.015 160 N HN 0.457 nan 8.380 nan 0.000 0.423 161 K N -0.338 120.081 120.400 0.032 0.000 2.103 161 K HA -0.203 4.116 4.320 -0.000 0.000 0.207 161 K C 1.880 178.496 176.600 0.026 0.000 1.048 161 K CA 1.534 57.836 56.287 0.025 0.000 0.930 161 K CB -0.142 32.373 32.500 0.026 0.000 0.716 161 K HN 0.299 nan 8.250 nan 0.000 0.444 162 E N 0.236 120.457 120.200 0.035 0.000 2.072 162 E HA -0.116 4.234 4.350 -0.000 0.000 0.190 162 E C 1.641 178.260 176.600 0.032 0.000 0.982 162 E CA 1.815 58.236 56.400 0.035 0.000 0.803 162 E CB 0.133 29.859 29.700 0.043 0.000 0.755 162 E HN 0.349 nan 8.360 nan 0.000 0.453 163 T N -3.712 110.863 114.554 0.035 0.000 2.975 163 T HA 0.314 4.664 4.350 -0.000 0.000 0.257 163 T C 0.678 175.394 174.700 0.025 0.000 1.003 163 T CA 0.264 62.384 62.100 0.033 0.000 0.932 163 T CB 0.211 69.105 68.868 0.042 0.000 1.087 163 T HN 0.058 nan 8.240 nan 0.000 0.512 164 K N 0.303 120.713 120.400 0.016 0.000 3.547 164 K HA -0.138 4.182 4.320 -0.000 0.000 0.309 164 K C 0.320 176.908 176.600 -0.020 0.000 1.324 164 K CA 0.902 57.189 56.287 0.000 0.000 0.988 164 K CB -2.657 29.848 32.500 0.009 0.000 1.261 164 K HN 0.812 nan 8.250 nan 0.000 0.444 165 V N -0.835 119.076 119.914 -0.004 0.000 2.811 165 V HA 0.499 4.619 4.120 -0.000 0.000 0.302 165 V C -1.618 174.404 176.094 -0.121 0.000 1.063 165 V CA -1.175 61.115 62.300 -0.017 0.000 1.088 165 V CB 0.746 32.602 31.823 0.054 0.000 0.982 165 V HN 0.007 nan 8.190 nan 0.000 0.485 166 P HA 0.524 nan 4.420 nan 0.000 0.279 166 P C -0.781 176.376 177.300 -0.238 0.000 1.276 166 P CA -0.625 62.148 63.100 -0.544 0.000 0.801 166 P CB 1.102 31.839 31.700 -1.605 0.000 1.127 167 I N 0.570 121.076 120.570 -0.107 0.000 2.406 167 I HA 0.383 4.552 4.170 -0.000 0.000 0.290 167 I C 0.214 176.479 176.117 0.247 0.000 0.999 167 I CA -0.719 60.639 61.300 0.098 0.000 1.124 167 I CB 1.284 39.330 38.000 0.076 0.000 1.289 167 I HN 0.091 nan 8.210 nan 0.000 0.441 168 I N 5.402 126.122 120.570 0.250 0.000 2.354 168 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 168 I C 0.320 176.539 176.117 0.170 0.000 0.989 168 I CA -0.334 61.079 61.300 0.189 0.000 1.188 168 I CB 1.880 39.926 38.000 0.076 0.000 1.342 168 I HN 0.581 nan 8.210 nan 0.000 0.457 169 T N 1.458 116.083 114.554 0.119 0.000 2.918 169 T HA 0.437 4.787 4.350 -0.000 0.000 0.286 169 T C -0.737 174.041 174.700 0.129 0.000 1.026 169 T CA -0.691 61.483 62.100 0.125 0.000 1.031 169 T CB 1.562 70.471 68.868 0.067 0.000 1.046 169 T HN 0.616 nan 8.240 nan 0.000 0.479 170 H N 0.976 120.124 119.070 0.130 0.000 2.458 170 H HA 0.657 5.213 4.556 -0.000 0.000 0.330 170 H C -0.268 175.130 175.328 0.116 0.000 1.111 170 H CA -0.094 56.075 56.048 0.201 0.000 1.245 170 H CB 1.142 31.179 29.762 0.459 0.000 1.456 170 H HN 0.974 nan 8.280 nan 0.000 0.488 171 S N 4.268 119.864 115.700 -0.173 0.000 2.607 171 S HA 0.267 4.737 4.470 -0.000 0.000 0.273 171 S C -1.238 173.207 174.600 -0.259 0.000 1.148 171 S CA -1.273 56.852 58.200 -0.126 0.000 0.833 171 S CB 1.577 64.737 63.200 -0.066 0.000 1.130 171 S HN 0.781 nan 8.310 nan 0.000 0.470 172 N N 0.706 119.289 118.700 -0.195 0.000 2.434 172 N HA 0.400 5.140 4.740 -0.000 0.000 0.272 172 N C 0.957 176.324 175.510 -0.240 0.000 1.040 172 N CA 0.138 53.046 53.050 -0.236 0.000 0.956 172 N CB 1.737 40.116 38.487 -0.180 0.000 1.108 172 N HN 0.809 nan 8.380 nan 0.000 0.481 173 A N 3.752 126.336 122.820 -0.394 0.000 2.119 173 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 173 A C 0.822 178.074 177.584 -0.553 0.000 1.153 173 A CA 0.923 52.700 52.037 -0.433 0.000 0.692 173 A CB -0.212 18.463 19.000 -0.543 0.000 0.799 173 A HN 0.776 nan 8.150 nan 0.000 0.458 174 H N -0.751 118.208 119.070 -0.186 0.000 2.542 174 H HA 0.125 4.681 4.556 -0.000 0.000 0.283 174 H C 0.396 175.587 175.328 -0.229 0.000 1.059 174 H CA 0.670 56.590 56.048 -0.213 0.000 1.162 174 H CB -0.299 29.381 29.762 -0.136 0.000 1.539 174 H HN 0.940 nan 8.280 nan 0.000 0.543 175 N N -0.168 118.426 118.700 -0.176 0.000 2.301 175 N HA -0.025 4.714 4.740 -0.000 0.000 0.247 175 N C -0.403 175.020 175.510 -0.146 0.000 1.347 175 N CA -0.283 52.683 53.050 -0.140 0.000 0.844 175 N CB 0.582 39.022 38.487 -0.079 0.000 1.332 175 N HN -0.230 nan 8.380 nan 0.000 0.494 176 N N -0.245 118.314 118.700 -0.236 0.000 2.900 176 N HA -0.216 4.524 4.740 -0.000 0.000 0.240 176 N C 1.030 176.575 175.510 0.058 0.000 0.953 176 N CA 1.959 54.967 53.050 -0.071 0.000 0.950 176 N CB -1.864 36.598 38.487 -0.042 0.000 1.102 176 N HN 0.704 nan 8.380 nan 0.000 0.593 177 T N -3.291 111.269 114.554 0.009 0.000 2.759 177 T HA -0.112 4.238 4.350 -0.000 0.000 0.269 177 T C 2.046 176.773 174.700 0.045 0.000 1.042 177 T CA 1.753 63.861 62.100 0.013 0.000 1.140 177 T CB -0.834 68.018 68.868 -0.025 0.000 0.864 177 T HN 0.432 nan 8.240 nan 0.000 0.455 178 G N 1.673 110.524 108.800 0.086 0.000 2.459 178 G HA2 -0.131 3.828 3.960 -0.000 0.000 0.217 178 G HA3 -0.131 3.828 3.960 -0.000 0.000 0.217 178 G C 1.456 176.376 174.900 0.033 0.000 1.183 178 G CA 0.968 46.100 45.100 0.053 0.000 0.776 178 G HN 0.473 nan 8.290 nan 0.000 0.552 179 L N 0.468 121.749 121.223 0.097 0.000 2.083 179 L HA 0.002 4.342 4.340 -0.000 0.000 0.209 179 L C 2.574 179.466 176.870 0.036 0.000 1.083 179 L CA 1.882 56.749 54.840 0.045 0.000 0.752 179 L CB -0.344 41.801 42.059 0.143 0.000 0.899 179 L HN 0.119 nan 8.230 nan 0.000 0.433 180 E N -0.488 119.742 120.200 0.049 0.000 2.106 180 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 180 E C 2.161 178.775 176.600 0.024 0.000 0.984 180 E CA 1.133 57.551 56.400 0.031 0.000 0.806 180 E CB -0.152 29.564 29.700 0.026 0.000 0.750 180 E HN 0.677 nan 8.360 nan 0.000 0.458 181 Q N 0.488 120.303 119.800 0.025 0.000 2.050 181 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 181 Q C 2.291 178.303 176.000 0.021 0.000 0.980 181 Q CA 1.513 57.331 55.803 0.026 0.000 0.840 181 Q CB -0.142 28.614 28.738 0.030 0.000 0.898 181 Q HN 0.289 nan 8.270 nan 0.000 0.424 182 Q N 0.729 120.534 119.800 0.009 0.000 2.061 182 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 182 Q C 2.190 178.191 176.000 0.002 0.000 0.984 182 Q CA 1.199 57.002 55.803 -0.001 0.000 0.846 182 Q CB 0.005 28.728 28.738 -0.026 0.000 0.902 182 Q HN 0.217 nan 8.270 nan 0.000 0.421 183 R N 0.113 120.616 120.500 0.005 0.000 2.097 183 R HA -0.185 4.155 4.340 -0.000 0.000 0.236 183 R C 2.318 178.625 176.300 0.011 0.000 1.135 183 R CA 1.991 58.095 56.100 0.007 0.000 0.934 183 R CB -0.457 29.849 30.300 0.011 0.000 0.846 183 R HN 0.355 nan 8.270 nan 0.000 0.431 184 I N 0.906 121.486 120.570 0.016 0.000 2.179 184 I HA -0.323 3.847 4.170 -0.000 0.000 0.242 184 I C 2.379 178.509 176.117 0.022 0.000 1.088 184 I CA 1.209 62.520 61.300 0.019 0.000 1.357 184 I CB -0.236 37.778 38.000 0.024 0.000 1.051 184 I HN 0.241 nan 8.210 nan 0.000 0.409 185 L N 0.181 121.419 121.223 0.024 0.000 2.017 185 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 185 L C 2.874 179.755 176.870 0.019 0.000 1.073 185 L CA 2.139 56.995 54.840 0.028 0.000 0.745 185 L CB -1.050 41.029 42.059 0.032 0.000 0.894 185 L HN 0.443 nan 8.230 nan 0.000 0.432 186 T N -3.491 111.070 114.554 0.012 0.000 2.777 186 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 186 T C 1.629 176.333 174.700 0.006 0.000 1.040 186 T CA 1.069 63.172 62.100 0.005 0.000 1.141 186 T CB -0.369 68.498 68.868 -0.003 0.000 0.868 186 T HN 0.311 nan 8.240 nan 0.000 0.444 187 E N 1.001 121.206 120.200 0.008 0.000 2.130 187 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 187 E C 1.733 178.340 176.600 0.011 0.000 0.998 187 E CA 1.269 57.674 56.400 0.008 0.000 0.806 187 E CB -0.108 29.598 29.700 0.009 0.000 0.738 187 E HN 0.432 nan 8.360 nan 0.000 0.459 188 E N -1.026 119.183 120.200 0.015 0.000 2.359 188 E HA 0.069 4.419 4.350 -0.000 0.000 0.187 188 E C 0.502 177.112 176.600 0.018 0.000 1.081 188 E CA 0.481 56.892 56.400 0.018 0.000 0.929 188 E CB 0.154 29.869 29.700 0.025 0.000 1.086 188 E HN 0.343 nan 8.360 nan 0.000 0.462 189 G N -0.817 107.991 108.800 0.013 0.000 2.175 189 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 189 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 189 G C 0.244 175.149 174.900 0.009 0.000 0.982 189 G CA 0.201 45.307 45.100 0.010 0.000 0.641 189 G HN 0.196 nan 8.290 nan 0.000 0.527 190 V N 1.792 121.713 119.914 0.011 0.000 2.555 190 V HA 0.371 4.491 4.120 -0.000 0.000 0.286 190 V C 0.777 176.872 176.094 0.002 0.000 1.044 190 V CA -0.095 62.211 62.300 0.009 0.000 1.026 190 V CB 1.528 33.360 31.823 0.016 0.000 0.981 190 V HN 0.414 nan 8.190 nan 0.000 0.480 191 D N 8.026 128.423 120.400 -0.004 0.000 2.412 191 D HA 0.063 4.703 4.640 -0.000 0.000 0.257 191 D C -1.022 175.274 176.300 -0.007 0.000 1.217 191 D CA -1.626 52.369 54.000 -0.009 0.000 0.897 191 D CB 1.405 42.198 40.800 -0.011 0.000 1.132 191 D HN 0.247 nan 8.370 nan 0.000 0.493 192 P HA -0.135 nan 4.420 nan 0.000 0.217 192 P C 1.250 178.531 177.300 -0.032 0.000 1.148 192 P CA 1.243 64.328 63.100 -0.026 0.000 0.828 192 P CB 0.002 31.674 31.700 -0.047 0.000 0.783 193 G N -0.301 108.472 108.800 -0.045 0.000 2.776 193 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.209 193 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.209 193 G C 1.364 176.344 174.900 0.134 0.000 1.145 193 G CA 0.170 45.238 45.100 -0.052 0.000 0.791 193 G HN 0.291 nan 8.290 nan 0.000 0.530 194 K N -0.038 120.414 120.400 0.087 0.000 2.440 194 K HA 0.305 4.625 4.320 -0.000 0.000 0.206 194 K C -0.319 176.332 176.600 0.086 0.000 1.025 194 K CA -0.100 56.193 56.287 0.010 0.000 1.135 194 K CB 0.651 33.091 32.500 -0.099 0.000 0.856 194 K HN 0.295 nan 8.250 nan 0.000 0.502 195 I N 1.555 122.291 120.570 0.276 0.000 2.465 195 I HA 0.227 4.397 4.170 -0.000 0.000 0.291 195 I C -0.817 175.538 176.117 0.396 0.000 1.014 195 I CA -1.241 60.233 61.300 0.290 0.000 1.093 195 I CB 1.744 39.817 38.000 0.123 0.000 1.267 195 I HN -0.182 nan 8.210 nan 0.000 0.431 196 L N 7.773 129.190 121.223 0.323 0.000 2.276 196 L HA 0.509 4.849 4.340 -0.000 0.000 0.286 196 L C -0.664 176.205 176.870 -0.002 0.000 1.024 196 L CA -0.197 54.662 54.840 0.032 0.000 0.826 196 L CB 0.652 42.510 42.059 -0.335 0.000 1.211 196 L HN 0.349 nan 8.230 nan 0.000 0.422 197 I N 5.465 126.013 120.570 -0.037 0.000 2.322 197 I HA 0.286 4.455 4.170 -0.000 0.000 0.292 197 I C 1.101 177.124 176.117 -0.157 0.000 1.060 197 I CA 0.047 61.300 61.300 -0.078 0.000 1.309 197 I CB 0.320 38.266 38.000 -0.090 0.000 1.415 197 I HN 0.743 nan 8.210 nan 0.000 0.492 198 G N 5.169 113.837 108.800 -0.219 0.000 2.476 198 G HA2 0.271 4.231 3.960 -0.000 0.000 0.269 198 G HA3 0.271 4.231 3.960 -0.000 0.000 0.269 198 G C 0.323 174.933 174.900 -0.483 0.000 1.195 198 G CA -0.059 44.756 45.100 -0.475 0.000 0.843 198 G HN 0.835 nan 8.290 nan 0.000 0.545 199 H N -0.603 118.323 119.070 -0.241 0.000 2.936 199 H HA -0.119 4.437 4.556 -0.000 0.000 0.276 199 H C 1.317 176.492 175.328 -0.256 0.000 1.216 199 H CA 0.520 56.392 56.048 -0.295 0.000 1.132 199 H CB -1.540 27.966 29.762 -0.428 0.000 1.303 199 H HN 0.300 nan 8.280 nan 0.000 0.370 200 L N 0.161 121.305 121.223 -0.132 0.000 2.376 200 L HA 0.113 4.453 4.340 -0.000 0.000 0.219 200 L C 2.590 179.389 176.870 -0.119 0.000 1.133 200 L CA 1.902 56.672 54.840 -0.118 0.000 0.816 200 L CB -0.390 41.584 42.059 -0.141 0.000 0.933 200 L HN 0.529 nan 8.230 nan 0.000 0.449 201 G N -1.555 107.166 108.800 -0.131 0.000 2.776 201 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.209 201 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.209 201 G C 0.924 175.734 174.900 -0.150 0.000 1.145 201 G CA 0.181 45.188 45.100 -0.156 0.000 0.791 201 G HN 0.295 nan 8.290 nan 0.000 0.530 202 D N -0.514 119.804 120.400 -0.137 0.000 2.355 202 D HA 0.091 4.731 4.640 -0.000 0.000 0.218 202 D C 1.065 177.336 176.300 -0.048 0.000 1.004 202 D CA 0.525 54.463 54.000 -0.104 0.000 0.880 202 D CB 0.513 41.186 40.800 -0.212 0.000 0.911 202 D HN 0.199 nan 8.370 nan 0.000 0.528 203 T N -0.808 113.703 114.554 -0.072 0.000 2.912 203 T HA 0.128 4.478 4.350 -0.000 0.000 0.288 203 T C 0.434 175.151 174.700 0.027 0.000 1.030 203 T CA -0.727 61.385 62.100 0.019 0.000 1.020 203 T CB 1.924 70.762 68.868 -0.051 0.000 1.056 203 T HN -0.314 nan 8.240 nan 0.000 0.480 204 D N 1.674 122.111 120.400 0.061 0.000 2.213 204 D HA -0.000 4.640 4.640 -0.000 0.000 0.205 204 D C 0.615 176.929 176.300 0.024 0.000 0.961 204 D CA 0.454 54.471 54.000 0.029 0.000 0.853 204 D CB 0.047 40.863 40.800 0.027 0.000 0.967 204 D HN 0.474 nan 8.370 nan 0.000 0.496 205 N N 1.259 119.984 118.700 0.042 0.000 2.423 205 N HA -0.092 4.648 4.740 -0.000 0.000 0.275 205 N C 0.938 176.472 175.510 0.040 0.000 1.283 205 N CA 0.048 53.125 53.050 0.046 0.000 0.932 205 N CB 0.444 38.968 38.487 0.061 0.000 1.185 205 N HN 0.122 nan 8.380 nan 0.000 0.483 206 I N 3.385 123.959 120.570 0.007 0.000 2.584 206 I HA -0.083 4.087 4.170 -0.000 0.000 0.255 206 I C 1.059 177.142 176.117 -0.056 0.000 1.145 206 I CA 0.916 62.194 61.300 -0.037 0.000 1.462 206 I CB 0.152 38.129 38.000 -0.039 0.000 1.102 206 I HN 0.470 nan 8.210 nan 0.000 0.433 207 D N -0.565 119.830 120.400 -0.008 0.000 2.117 207 D HA -0.261 4.379 4.640 -0.000 0.000 0.197 207 D C 1.833 178.139 176.300 0.011 0.000 0.987 207 D CA 1.462 55.460 54.000 -0.004 0.000 0.829 207 D CB -0.358 40.456 40.800 0.023 0.000 0.961 207 D HN 0.414 nan 8.370 nan 0.000 0.460 208 Y N 1.239 121.493 120.300 -0.075 0.000 2.145 208 Y HA -0.150 4.400 4.550 -0.000 0.000 0.286 208 Y C 1.862 177.698 175.900 -0.106 0.000 1.145 208 Y CA 1.198 59.251 58.100 -0.079 0.000 1.148 208 Y CB -0.375 38.042 38.460 -0.071 0.000 0.981 208 Y HN -0.042 nan 8.280 nan 0.000 0.507 209 I N 0.166 120.597 120.570 -0.231 0.000 2.226 209 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 209 I C 2.320 178.215 176.117 -0.370 0.000 1.100 209 I CA 1.722 62.817 61.300 -0.341 0.000 1.374 209 I CB -0.454 37.411 38.000 -0.224 0.000 1.057 209 I HN 0.126 nan 8.210 nan 0.000 0.413 210 K N 0.754 120.941 120.400 -0.354 0.000 2.147 210 K HA -0.230 4.090 4.320 -0.000 0.000 0.205 210 K C 2.121 178.596 176.600 -0.209 0.000 1.049 210 K CA 1.238 57.287 56.287 -0.397 0.000 0.936 210 K CB -0.134 32.155 32.500 -0.351 0.000 0.722 210 K HN 0.073 nan 8.250 nan 0.000 0.446 211 K N 1.349 121.630 120.400 -0.198 0.000 2.074 211 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 211 K C 1.735 178.227 176.600 -0.180 0.000 1.048 211 K CA 1.356 57.551 56.287 -0.153 0.000 0.926 211 K CB -0.120 32.300 32.500 -0.134 0.000 0.713 211 K HN -0.011 nan 8.250 nan 0.000 0.444 212 I N 0.419 120.817 120.570 -0.287 0.000 2.286 212 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 212 I C 2.221 178.245 176.117 -0.156 0.000 1.104 212 I CA 1.321 62.478 61.300 -0.238 0.000 1.397 212 I CB -0.396 37.417 38.000 -0.313 0.000 1.072 212 I HN 0.240 nan 8.210 nan 0.000 0.417 213 A N 0.047 122.778 122.820 -0.147 0.000 1.930 213 A HA -0.197 4.122 4.320 -0.000 0.000 0.217 213 A C 1.967 179.556 177.584 0.009 0.000 1.175 213 A CA 1.851 53.854 52.037 -0.056 0.000 0.627 213 A CB -0.604 18.399 19.000 0.005 0.000 0.815 213 A HN 0.350 nan 8.150 nan 0.000 0.443 214 D N -0.239 120.178 120.400 0.030 0.000 2.219 214 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 214 D C 1.461 177.748 176.300 -0.022 0.000 0.970 214 D CA 1.101 55.121 54.000 0.034 0.000 0.851 214 D CB -0.169 40.657 40.800 0.042 0.000 0.943 214 D HN 0.439 nan 8.370 nan 0.000 0.488 215 K N -0.505 119.867 120.400 -0.047 0.000 2.487 215 K HA 0.195 4.515 4.320 -0.000 0.000 0.192 215 K C 0.929 177.488 176.600 -0.068 0.000 1.027 215 K CA 0.372 56.627 56.287 -0.052 0.000 1.054 215 K CB 0.597 33.066 32.500 -0.053 0.000 0.824 215 K HN 0.123 nan 8.250 nan 0.000 0.510 216 G N 0.414 109.161 108.800 -0.089 0.000 2.130 216 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 216 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 216 G C -0.170 174.617 174.900 -0.189 0.000 0.999 216 G CA -0.124 44.897 45.100 -0.132 0.000 0.686 216 G HN 0.223 nan 8.290 nan 0.000 0.515 217 S N -0.634 114.962 115.700 -0.173 0.000 2.578 217 S HA 0.778 5.248 4.470 -0.000 0.000 0.301 217 S C 0.039 174.506 174.600 -0.221 0.000 1.091 217 S CA -0.627 57.472 58.200 -0.169 0.000 1.032 217 S CB 1.062 64.223 63.200 -0.065 0.000 1.064 217 S HN 0.297 nan 8.310 nan 0.000 0.508 218 F N 2.146 122.056 119.950 -0.066 0.000 2.518 218 F HA 0.299 4.826 4.527 -0.000 0.000 0.359 218 F C 0.714 176.413 175.800 -0.168 0.000 1.118 218 F CA -0.378 57.539 58.000 -0.139 0.000 1.287 218 F CB 0.338 39.190 39.000 -0.248 0.000 1.132 218 F HN 0.375 nan 8.300 nan 0.000 0.587 219 I N 0.329 120.916 120.570 0.029 0.000 2.377 219 I HA 0.622 4.792 4.170 -0.000 0.000 0.293 219 I C 0.249 176.300 176.117 -0.110 0.000 0.987 219 I CA -0.767 60.485 61.300 -0.080 0.000 1.185 219 I CB 1.527 39.457 38.000 -0.116 0.000 1.341 219 I HN 0.605 nan 8.210 nan 0.000 0.455 220 G N 7.208 115.918 108.800 -0.150 0.000 2.663 220 G HA2 0.466 4.426 3.960 -0.000 0.000 0.320 220 G HA3 0.466 4.426 3.960 -0.000 0.000 0.320 220 G C -0.021 174.789 174.900 -0.149 0.000 0.937 220 G CA -0.584 44.409 45.100 -0.179 0.000 1.332 220 G HN 0.679 nan 8.290 nan 0.000 0.461 221 L N 2.665 123.818 121.223 -0.115 0.000 2.648 221 L HA 0.216 4.556 4.340 -0.000 0.000 0.238 221 L C 0.339 177.183 176.870 -0.043 0.000 1.316 221 L CA -0.417 54.368 54.840 -0.091 0.000 1.241 221 L CB 0.105 42.141 42.059 -0.039 0.000 1.499 221 L HN 0.556 nan 8.230 nan 0.000 0.411 222 D N -1.460 118.906 120.400 -0.057 0.000 2.440 222 D HA 0.022 4.661 4.640 -0.000 0.000 0.216 222 D C 1.043 177.396 176.300 0.089 0.000 1.150 222 D CA -0.234 53.763 54.000 -0.006 0.000 0.832 222 D CB 0.340 41.065 40.800 -0.126 0.000 0.992 222 D HN 0.146 nan 8.370 nan 0.000 0.502 223 R N 0.019 120.561 120.500 0.071 0.000 2.748 223 R HA 0.178 4.518 4.340 -0.000 0.000 0.395 223 R C -0.664 175.727 176.300 0.153 0.000 1.128 223 R CA -0.688 55.499 56.100 0.146 0.000 1.042 223 R CB 0.087 30.428 30.300 0.067 0.000 1.392 223 R HN 0.126 nan 8.270 nan 0.000 0.582 224 Y N 0.293 120.703 120.300 0.182 0.000 2.729 224 Y HA -0.031 4.519 4.550 -0.000 0.000 0.331 224 Y C 1.681 177.808 175.900 0.378 0.000 1.208 224 Y CA 1.952 60.174 58.100 0.204 0.000 1.521 224 Y CB 0.845 39.388 38.460 0.138 0.000 1.233 224 Y HN 0.542 nan 8.280 nan 0.000 0.539 225 G N 2.529 111.560 108.800 0.385 0.000 2.391 225 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.204 225 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.204 225 G C -0.048 174.845 174.900 -0.011 0.000 1.012 225 G CA -0.394 44.922 45.100 0.360 0.000 0.651 225 G HN 0.504 nan 8.290 nan 0.000 0.494 226 L N 2.755 123.805 121.223 -0.288 0.000 2.415 226 L HA 0.290 4.630 4.340 -0.000 0.000 0.269 226 L C 0.934 177.636 176.870 -0.280 0.000 1.244 226 L CA -0.509 54.033 54.840 -0.497 0.000 1.113 226 L CB 0.496 42.234 42.059 -0.536 0.000 1.352 226 L HN 0.068 nan 8.230 nan 0.000 0.433 227 D N 1.480 121.754 120.400 -0.209 0.000 2.218 227 D HA -0.168 4.472 4.640 -0.000 0.000 0.204 227 D C 2.182 178.374 176.300 -0.179 0.000 0.976 227 D CA 1.096 55.016 54.000 -0.133 0.000 0.853 227 D CB 0.152 40.908 40.800 -0.074 0.000 0.939 227 D HN 0.622 nan 8.370 nan 0.000 0.481 228 L N -2.469 118.557 121.223 -0.329 0.000 2.191 228 L HA -0.053 4.286 4.340 -0.000 0.000 0.212 228 L C 1.998 178.689 176.870 -0.299 0.000 1.103 228 L CA 1.280 55.901 54.840 -0.364 0.000 0.769 228 L CB -0.789 40.966 42.059 -0.505 0.000 0.908 228 L HN -0.119 nan 8.230 nan 0.000 0.438 229 F N -0.012 119.887 119.950 -0.086 0.000 2.220 229 F HA 0.310 4.837 4.527 -0.000 0.000 0.290 229 F C 0.565 176.341 175.800 -0.040 0.000 1.080 229 F CA -0.153 57.814 58.000 -0.054 0.000 1.318 229 F CB 0.421 39.366 39.000 -0.091 0.000 1.063 229 F HN 0.044 nan 8.300 nan 0.000 0.498 230 L N 0.346 121.621 121.223 0.087 0.000 2.705 230 L HA 0.391 4.731 4.340 -0.000 0.000 0.260 230 L C -2.810 174.036 176.870 -0.040 0.000 0.921 230 L CA -1.882 52.966 54.840 0.012 0.000 0.948 230 L CB 1.648 43.707 42.059 0.001 0.000 1.427 230 L HN -0.322 nan 8.230 nan 0.000 0.432 231 P HA 0.110 nan 4.420 nan 0.000 0.270 231 P C 0.909 178.190 177.300 -0.031 0.000 1.223 231 P CA -0.167 62.914 63.100 -0.032 0.000 0.785 231 P CB 0.968 32.655 31.700 -0.023 0.000 0.923 232 V N 1.785 121.709 119.914 0.017 0.000 2.332 232 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 232 V C 2.248 178.348 176.094 0.011 0.000 1.055 232 V CA 2.524 64.875 62.300 0.085 0.000 1.038 232 V CB -1.367 30.551 31.823 0.158 0.000 0.651 232 V HN 0.635 nan 8.190 nan 0.000 0.450 233 D N -0.162 120.213 120.400 -0.042 0.000 2.144 233 D HA -0.215 4.425 4.640 -0.000 0.000 0.199 233 D C 1.899 178.135 176.300 -0.107 0.000 0.984 233 D CA 1.004 54.938 54.000 -0.110 0.000 0.834 233 D CB -0.277 40.491 40.800 -0.054 0.000 0.955 233 D HN 0.329 nan 8.370 nan 0.000 0.465 234 K N 0.877 121.239 120.400 -0.063 0.000 2.062 234 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 234 K C 2.440 178.998 176.600 -0.069 0.000 1.051 234 K CA 0.421 56.677 56.287 -0.052 0.000 0.941 234 K CB -0.220 32.258 32.500 -0.036 0.000 0.719 234 K HN 0.206 nan 8.250 nan 0.000 0.440 235 R N 0.792 121.227 120.500 -0.108 0.000 2.073 235 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 235 R C 2.093 178.375 176.300 -0.031 0.000 1.134 235 R CA 1.657 57.652 56.100 -0.174 0.000 0.952 235 R CB -0.395 29.594 30.300 -0.518 0.000 0.850 235 R HN 0.354 nan 8.270 nan 0.000 0.433 236 N N 0.189 118.879 118.700 -0.017 0.000 2.149 236 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 236 N C 1.608 177.093 175.510 -0.041 0.000 1.019 236 N CA 0.759 53.726 53.050 -0.139 0.000 0.857 236 N CB 0.065 38.044 38.487 -0.846 0.000 0.997 236 N HN 0.202 nan 8.380 nan 0.000 0.426 237 E N 0.287 120.462 120.200 -0.041 0.000 2.051 237 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 237 E C 1.994 178.642 176.600 0.080 0.000 0.991 237 E CA 1.220 57.667 56.400 0.078 0.000 0.799 237 E CB -0.403 29.324 29.700 0.045 0.000 0.748 237 E HN 0.406 nan 8.360 nan 0.000 0.449 238 T N 0.808 115.382 114.554 0.033 0.000 2.777 238 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 238 T C 2.012 176.736 174.700 0.039 0.000 1.040 238 T CA 1.736 63.846 62.100 0.017 0.000 1.141 238 T CB -0.439 68.415 68.868 -0.024 0.000 0.868 238 T HN 0.159 nan 8.240 nan 0.000 0.444 239 T N 2.483 117.083 114.554 0.076 0.000 2.708 239 T HA -0.051 4.298 4.350 -0.000 0.000 0.266 239 T C 1.911 176.689 174.700 0.129 0.000 1.037 239 T CA 0.987 63.154 62.100 0.112 0.000 1.146 239 T CB -0.512 68.475 68.868 0.198 0.000 0.865 239 T HN 0.122 nan 8.240 nan 0.000 0.435 240 L N 1.260 122.593 121.223 0.183 0.000 2.046 240 L HA 0.028 4.368 4.340 -0.000 0.000 0.208 240 L C 2.483 179.424 176.870 0.120 0.000 1.077 240 L CA 1.731 56.680 54.840 0.182 0.000 0.747 240 L CB -0.508 41.717 42.059 0.276 0.000 0.896 240 L HN 0.023 nan 8.230 nan 0.000 0.432 241 R N -0.419 120.144 120.500 0.104 0.000 2.083 241 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 241 R C 2.137 178.483 176.300 0.077 0.000 1.137 241 R CA 2.007 58.153 56.100 0.076 0.000 0.951 241 R CB -0.761 29.572 30.300 0.054 0.000 0.851 241 R HN 0.472 nan 8.270 nan 0.000 0.434 242 L N -0.280 120.982 121.223 0.064 0.000 2.093 242 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 242 L C 2.349 179.315 176.870 0.161 0.000 1.085 242 L CA 1.113 56.004 54.840 0.086 0.000 0.755 242 L CB -0.330 41.728 42.059 -0.002 0.000 0.904 242 L HN 0.211 nan 8.230 nan 0.000 0.435 243 I N -0.243 120.394 120.570 0.110 0.000 2.226 243 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 243 I C 2.353 178.517 176.117 0.079 0.000 1.100 243 I CA 1.451 62.806 61.300 0.092 0.000 1.374 243 I CB -0.169 37.877 38.000 0.078 0.000 1.057 243 I HN 0.153 nan 8.210 nan 0.000 0.413 244 K N 0.258 120.705 120.400 0.078 0.000 2.288 244 K HA -0.122 4.198 4.320 -0.000 0.000 0.201 244 K C 0.963 177.602 176.600 0.065 0.000 1.048 244 K CA 0.912 57.235 56.287 0.059 0.000 0.956 244 K CB 0.009 32.541 32.500 0.053 0.000 0.746 244 K HN 0.207 nan 8.250 nan 0.000 0.461 245 D N -0.509 119.958 120.400 0.112 0.000 2.340 245 D HA 0.061 4.701 4.640 -0.000 0.000 0.220 245 D C 0.583 176.919 176.300 0.059 0.000 1.039 245 D CA 0.516 54.599 54.000 0.139 0.000 0.866 245 D CB 0.668 41.630 40.800 0.269 0.000 0.913 245 D HN 0.290 nan 8.370 nan 0.000 0.523 246 G N 0.422 109.245 108.800 0.037 0.000 2.171 246 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.238 246 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.238 246 G C 0.318 175.120 174.900 -0.163 0.000 1.039 246 G CA -0.211 44.846 45.100 -0.073 0.000 0.759 246 G HN 0.398 nan 8.290 nan 0.000 0.501 247 Y N 0.698 120.984 120.300 -0.023 0.000 2.485 247 Y HA 0.193 4.743 4.550 -0.000 0.000 0.260 247 Y C 2.518 178.397 175.900 -0.034 0.000 1.173 247 Y CA 0.854 58.932 58.100 -0.036 0.000 1.252 247 Y CB 0.547 38.982 38.460 -0.042 0.000 1.123 247 Y HN 0.501 nan 8.280 nan 0.000 0.524 248 S N -0.615 115.132 115.700 0.079 0.000 2.465 248 S HA -0.211 4.259 4.470 -0.000 0.000 0.241 248 S C 1.532 176.153 174.600 0.035 0.000 1.000 248 S CA 1.342 59.567 58.200 0.041 0.000 0.964 248 S CB -0.367 62.844 63.200 0.019 0.000 0.763 248 S HN 0.638 nan 8.310 nan 0.000 0.512 249 D N 0.632 121.048 120.400 0.026 0.000 2.348 249 D HA -0.026 4.614 4.640 -0.000 0.000 0.216 249 D C 1.336 177.675 176.300 0.064 0.000 0.970 249 D CA 0.683 54.704 54.000 0.034 0.000 0.889 249 D CB -0.079 40.704 40.800 -0.029 0.000 0.912 249 D HN 0.315 nan 8.370 nan 0.000 0.524 250 K N -0.312 120.130 120.400 0.070 0.000 2.412 250 K HA 0.366 4.686 4.320 -0.000 0.000 0.202 250 K C 0.467 177.185 176.600 0.197 0.000 1.102 250 K CA -0.192 56.131 56.287 0.060 0.000 1.027 250 K CB 0.895 33.396 32.500 0.003 0.000 0.931 250 K HN 0.110 nan 8.250 nan 0.000 0.557 251 I N 2.030 122.658 120.570 0.096 0.000 2.471 251 I HA 0.118 4.288 4.170 -0.000 0.000 0.286 251 I C -0.155 175.886 176.117 -0.126 0.000 1.079 251 I CA 0.421 61.712 61.300 -0.014 0.000 1.398 251 I CB 0.602 38.577 38.000 -0.041 0.000 1.403 251 I HN -0.051 nan 8.210 nan 0.000 0.530 252 M N 7.706 127.193 119.600 -0.188 0.000 2.259 252 M HA 0.527 5.007 4.480 -0.000 0.000 0.304 252 M C -0.960 175.177 176.300 -0.271 0.000 1.019 252 M CA -0.484 54.613 55.300 -0.338 0.000 0.922 252 M CB 2.494 34.843 32.600 -0.418 0.000 1.600 252 M HN 0.383 nan 8.290 nan 0.000 0.433 253 I N 1.029 121.391 120.570 -0.346 0.000 2.474 253 I HA 0.600 4.770 4.170 -0.000 0.000 0.294 253 I C -0.017 176.092 176.117 -0.014 0.000 1.005 253 I CA -0.182 61.041 61.300 -0.130 0.000 1.113 253 I CB 2.255 40.203 38.000 -0.087 0.000 1.289 253 I HN 0.655 nan 8.210 nan 0.000 0.436 254 S N 1.818 117.538 115.700 0.033 0.000 2.790 254 S HA 0.461 4.931 4.470 -0.000 0.000 0.292 254 S C -0.154 174.441 174.600 -0.009 0.000 1.197 254 S CA -0.408 57.807 58.200 0.024 0.000 0.851 254 S CB 1.016 64.296 63.200 0.133 0.000 1.217 254 S HN 0.705 nan 8.310 nan 0.000 0.526 255 H N 0.220 119.501 119.070 0.351 0.000 2.788 255 H HA 0.345 4.901 4.556 -0.000 0.000 0.262 255 H C 0.067 175.750 175.328 0.592 0.000 0.968 255 H CA 0.555 56.883 56.048 0.468 0.000 1.218 255 H CB 0.302 30.306 29.762 0.403 0.000 1.443 255 H HN 0.612 nan 8.280 nan 0.000 0.478 256 D N -0.667 120.099 120.400 0.609 0.000 3.012 256 D HA -0.274 4.366 4.640 -0.000 0.000 0.222 256 D C -0.639 176.137 176.300 0.792 0.000 1.167 256 D CA 0.294 54.693 54.000 0.666 0.000 0.854 256 D CB -1.772 39.313 40.800 0.475 0.000 1.107 256 D HN 0.431 nan 8.370 nan 0.000 0.421 257 Y N 0.612 121.189 120.300 0.463 0.000 2.511 257 Y HA 0.302 4.852 4.550 -0.000 0.000 0.332 257 Y C 0.195 176.064 175.900 -0.051 0.000 1.177 257 Y CA -0.177 57.851 58.100 -0.120 0.000 1.422 257 Y CB 0.518 38.669 38.460 -0.514 0.000 1.271 257 Y HN 0.211 nan 8.280 nan 0.000 0.550 258 C N 6.404 125.136 119.300 -0.946 0.000 2.298 258 C HA 0.224 4.684 4.460 -0.000 0.000 0.323 258 C C 1.413 175.773 174.990 -1.050 0.000 1.284 258 C CA -1.194 57.451 59.018 -0.623 0.000 1.577 258 C CB -0.410 27.122 27.740 -0.345 0.000 2.249 258 C HN 1.106 nan 8.230 nan 0.000 0.497 259 C N 1.671 120.685 119.300 -0.476 0.000 2.432 259 C HA 0.015 4.475 4.460 -0.000 0.000 0.280 259 C C 1.192 176.079 174.990 -0.171 0.000 1.353 259 C CA 0.866 59.759 59.018 -0.208 0.000 1.766 259 C CB -1.418 26.343 27.740 0.035 0.000 1.924 259 C HN 0.968 nan 8.230 nan 0.000 0.509 260 T N 0.889 115.347 114.554 -0.161 0.000 3.071 260 T HA 0.632 4.982 4.350 -0.000 0.000 0.311 260 T C -0.796 173.842 174.700 -0.103 0.000 1.042 260 T CA -0.094 61.953 62.100 -0.089 0.000 1.028 260 T CB 1.523 70.388 68.868 -0.006 0.000 1.068 260 T HN 0.160 nan 8.240 nan 0.000 0.451 261 I N 2.051 122.566 120.570 -0.091 0.000 2.608 261 I HA 0.452 4.622 4.170 -0.000 0.000 0.295 261 I C 0.474 176.612 176.117 0.036 0.000 1.049 261 I CA -1.030 60.208 61.300 -0.104 0.000 1.063 261 I CB 2.173 40.049 38.000 -0.206 0.000 1.248 261 I HN 0.628 nan 8.210 nan 0.000 0.424 262 D N 2.524 123.032 120.400 0.179 0.000 2.367 262 D HA -0.033 4.607 4.640 -0.000 0.000 0.207 262 D C 0.006 176.487 176.300 0.301 0.000 1.034 262 D CA -0.085 54.066 54.000 0.251 0.000 0.861 262 D CB 0.138 41.188 40.800 0.417 0.000 0.943 262 D HN 0.322 nan 8.370 nan 0.000 0.515 263 W N 1.875 123.183 121.300 0.014 0.000 2.295 263 W HA 0.401 5.061 4.660 -0.000 0.000 0.335 263 W C 1.793 178.290 176.519 -0.036 0.000 1.351 263 W CA -0.069 57.278 57.345 0.004 0.000 1.273 263 W CB 0.164 29.637 29.460 0.022 0.000 1.214 263 W HN 0.004 nan 8.180 nan 0.000 0.563 264 G N 1.069 109.959 108.800 0.150 0.000 2.534 264 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 264 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 264 G C 1.240 176.177 174.900 0.061 0.000 1.128 264 G CA 1.161 46.283 45.100 0.036 0.000 0.784 264 G HN 0.521 nan 8.290 nan 0.000 0.542 265 T N -2.559 112.107 114.554 0.186 0.000 3.148 265 T HA 0.484 4.833 4.350 -0.000 0.000 0.253 265 T C 1.277 176.121 174.700 0.240 0.000 1.134 265 T CA 0.745 63.001 62.100 0.260 0.000 1.051 265 T CB 0.473 69.506 68.868 0.275 0.000 0.959 265 T HN 0.327 nan 8.240 nan 0.000 0.525 266 A N 0.882 123.782 122.820 0.134 0.000 2.795 266 A HA 0.456 4.776 4.320 -0.000 0.000 0.282 266 A C 0.151 177.701 177.584 -0.058 0.000 0.964 266 A CA -0.818 51.267 52.037 0.080 0.000 1.045 266 A CB 0.065 19.120 19.000 0.092 0.000 1.174 266 A HN 0.341 nan 8.150 nan 0.000 0.493 267 K N 0.819 121.006 120.400 -0.355 0.000 2.326 267 K HA 0.216 4.535 4.320 -0.000 0.000 0.275 267 K C -1.769 174.721 176.600 -0.182 0.000 1.018 267 K CA -1.583 54.443 56.287 -0.435 0.000 0.962 267 K CB 0.953 32.887 32.500 -0.945 0.000 0.953 267 K HN 0.021 nan 8.250 nan 0.000 0.475 268 P HA -0.263 nan 4.420 nan 0.000 0.216 268 P C 0.818 178.167 177.300 0.082 0.000 1.150 268 P CA 1.326 64.443 63.100 0.028 0.000 0.843 268 P CB 0.149 31.855 31.700 0.010 0.000 0.787 269 E N -1.083 119.162 120.200 0.075 0.000 2.347 269 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 269 E C 1.509 178.305 176.600 0.326 0.000 1.008 269 E CA 1.091 57.594 56.400 0.173 0.000 0.852 269 E CB -1.155 28.647 29.700 0.170 0.000 0.783 269 E HN 0.468 nan 8.360 nan 0.000 0.505 270 Y N 1.195 121.525 120.300 0.050 0.000 2.546 270 Y HA 0.085 4.635 4.550 -0.000 0.000 0.287 270 Y C 2.323 178.252 175.900 0.048 0.000 1.158 270 Y CA -0.091 58.032 58.100 0.039 0.000 1.307 270 Y CB 0.189 38.669 38.460 0.034 0.000 1.036 270 Y HN -0.023 nan 8.280 nan 0.000 0.532 271 K N 0.790 121.332 120.400 0.237 0.000 1.987 271 K HA -0.190 4.130 4.320 -0.000 0.000 0.216 271 K C -0.736 175.948 176.600 0.140 0.000 1.051 271 K CA 1.876 58.286 56.287 0.205 0.000 0.942 271 K CB -1.293 31.344 32.500 0.228 0.000 0.722 271 K HN 0.155 nan 8.250 nan 0.000 0.444 272 P HA -0.196 nan 4.420 nan 0.000 0.218 272 P C 0.824 178.151 177.300 0.044 0.000 1.146 272 P CA 1.360 64.505 63.100 0.075 0.000 0.813 272 P CB 0.092 31.829 31.700 0.063 0.000 0.778 273 K N -0.750 119.669 120.400 0.032 0.000 2.137 273 K HA 0.024 4.343 4.320 -0.000 0.000 0.202 273 K C 1.710 178.293 176.600 -0.028 0.000 1.052 273 K CA 0.931 57.210 56.287 -0.012 0.000 0.961 273 K CB -0.145 32.323 32.500 -0.053 0.000 0.741 273 K HN 0.104 nan 8.250 nan 0.000 0.452 274 L N -0.906 120.307 121.223 -0.016 0.000 2.467 274 L HA 0.294 4.634 4.340 -0.000 0.000 0.213 274 L C 0.470 177.280 176.870 -0.099 0.000 1.053 274 L CA 0.054 54.850 54.840 -0.074 0.000 0.847 274 L CB 0.728 42.742 42.059 -0.076 0.000 1.075 274 L HN 0.018 nan 8.230 nan 0.000 0.479 275 A N -0.550 122.261 122.820 -0.015 0.000 3.300 275 A HA 0.467 4.787 4.320 -0.000 0.000 0.300 275 A C -2.270 175.421 177.584 0.177 0.000 1.099 275 A CA -0.750 51.298 52.037 0.020 0.000 0.846 275 A CB 0.156 19.088 19.000 -0.114 0.000 1.255 275 A HN -0.087 nan 8.150 nan 0.000 0.519 276 P HA -0.136 nan 4.420 nan 0.000 0.213 276 P C 1.122 178.515 177.300 0.155 0.000 1.170 276 P CA 1.344 64.519 63.100 0.126 0.000 0.898 276 P CB 0.168 31.916 31.700 0.080 0.000 0.787 277 R N -2.619 117.978 120.500 0.161 0.000 2.356 277 R HA 0.064 4.404 4.340 -0.000 0.000 0.234 277 R C 0.022 176.443 176.300 0.201 0.000 0.929 277 R CA -0.424 55.763 56.100 0.144 0.000 1.084 277 R CB -0.378 29.994 30.300 0.121 0.000 1.105 277 R HN 0.217 nan 8.270 nan 0.000 0.515 278 W N 2.798 124.134 121.300 0.059 0.000 2.591 278 W HA 0.012 4.672 4.660 -0.000 0.000 0.330 278 W C 0.116 176.569 176.519 -0.110 0.000 1.435 278 W CA 0.123 57.521 57.345 0.088 0.000 1.350 278 W CB 0.087 29.669 29.460 0.204 0.000 1.434 278 W HN 0.019 nan 8.180 nan 0.000 0.553 279 S N 3.884 119.269 115.700 -0.525 0.000 2.672 279 S HA 0.349 4.819 4.470 -0.000 0.000 0.271 279 S C -0.019 173.893 174.600 -1.146 0.000 1.171 279 S CA -0.862 56.597 58.200 -1.234 0.000 0.817 279 S CB 0.934 63.714 63.200 -0.700 0.000 1.150 279 S HN 0.494 nan 8.310 nan 0.000 0.478 280 I N 1.195 121.118 120.570 -1.079 0.000 3.444 280 I HA 0.010 4.180 4.170 -0.000 0.000 0.287 280 I C 1.452 177.157 176.117 -0.687 0.000 1.302 280 I CA 1.442 62.302 61.300 -0.734 0.000 1.368 280 I CB -0.107 37.695 38.000 -0.329 0.000 1.048 280 I HN 0.937 nan 8.210 nan 0.000 0.487 281 T N -2.970 111.239 114.554 -0.575 0.000 3.145 281 T HA 0.156 4.506 4.350 -0.000 0.000 0.281 281 T C 1.581 176.384 174.700 0.172 0.000 1.003 281 T CA -0.299 61.749 62.100 -0.086 0.000 0.901 281 T CB -0.028 68.575 68.868 -0.442 0.000 1.112 281 T HN 0.150 nan 8.240 nan 0.000 0.535 282 L N 1.798 123.032 121.223 0.019 0.000 2.127 282 L HA -0.013 4.327 4.340 -0.000 0.000 0.211 282 L C 2.395 179.408 176.870 0.238 0.000 1.089 282 L CA 1.899 56.863 54.840 0.208 0.000 0.757 282 L CB -0.303 41.926 42.059 0.282 0.000 0.899 282 L HN 0.539 nan 8.230 nan 0.000 0.434 283 I N -4.840 115.920 120.570 0.316 0.000 2.546 283 I HA -0.245 3.925 4.170 -0.000 0.000 0.255 283 I C 2.061 178.057 176.117 -0.202 0.000 1.163 283 I CA 1.214 62.430 61.300 -0.140 0.000 1.457 283 I CB -0.668 37.117 38.000 -0.358 0.000 1.092 283 I HN -0.010 nan 8.210 nan 0.000 0.434 284 F N 1.897 121.916 119.950 0.115 0.000 2.367 284 F HA 0.057 4.584 4.527 -0.000 0.000 0.298 284 F C 2.397 178.246 175.800 0.082 0.000 1.094 284 F CA 0.964 59.021 58.000 0.094 0.000 1.409 284 F CB -0.249 38.913 39.000 0.269 0.000 1.064 284 F HN 0.045 nan 8.300 nan 0.000 0.528 285 E N -0.814 119.558 120.200 0.287 0.000 2.250 285 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 285 E C 1.361 178.032 176.600 0.119 0.000 0.986 285 E CA 0.908 57.422 56.400 0.192 0.000 0.849 285 E CB 0.207 30.021 29.700 0.191 0.000 0.797 285 E HN 0.266 nan 8.360 nan 0.000 0.482 286 D N -1.040 119.415 120.400 0.091 0.000 3.165 286 D HA 0.031 4.671 4.640 -0.000 0.000 0.264 286 D C 1.759 178.091 176.300 0.052 0.000 1.363 286 D CA 0.840 54.882 54.000 0.071 0.000 1.166 286 D CB 0.018 40.854 40.800 0.060 0.000 1.291 286 D HN -0.104 nan 8.370 nan 0.000 0.390 287 T N 1.975 116.483 114.554 -0.077 0.000 2.595 287 T HA -0.092 4.257 4.350 -0.000 0.000 0.264 287 T C 2.240 176.965 174.700 0.043 0.000 1.058 287 T CA 1.539 63.559 62.100 -0.133 0.000 1.166 287 T CB -0.382 68.181 68.868 -0.507 0.000 0.863 287 T HN 0.164 nan 8.240 nan 0.000 0.415 288 I N 1.581 122.142 120.570 -0.016 0.000 2.163 288 I HA -0.123 4.047 4.170 -0.000 0.000 0.243 288 I C -0.696 175.463 176.117 0.070 0.000 1.085 288 I CA 1.275 62.593 61.300 0.030 0.000 1.347 288 I CB -1.384 36.590 38.000 -0.043 0.000 1.044 288 I HN 0.209 nan 8.210 nan 0.000 0.408 289 P HA -0.225 nan 4.420 nan 0.000 0.216 289 P C 1.744 179.104 177.300 0.100 0.000 1.150 289 P CA 1.520 64.663 63.100 0.073 0.000 0.837 289 P CB -0.139 31.606 31.700 0.076 0.000 0.786 290 F N 0.083 120.039 119.950 0.011 0.000 2.134 290 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 290 F C 1.919 177.735 175.800 0.026 0.000 1.097 290 F CA 1.473 59.486 58.000 0.022 0.000 1.264 290 F CB -0.799 38.220 39.000 0.031 0.000 1.001 290 F HN -0.251 nan 8.300 nan 0.000 0.479 291 L N 0.212 121.511 121.223 0.126 0.000 2.027 291 L HA -0.209 4.131 4.340 -0.000 0.000 0.206 291 L C 2.497 179.335 176.870 -0.053 0.000 1.074 291 L CA 1.566 56.427 54.840 0.035 0.000 0.745 291 L CB -0.798 41.344 42.059 0.138 0.000 0.898 291 L HN 0.026 nan 8.230 nan 0.000 0.433 292 K N 0.380 120.772 120.400 -0.013 0.000 2.074 292 K HA -0.229 4.091 4.320 -0.000 0.000 0.209 292 K C 2.076 178.639 176.600 -0.062 0.000 1.048 292 K CA 1.915 58.190 56.287 -0.021 0.000 0.926 292 K CB -0.248 32.253 32.500 0.002 0.000 0.713 292 K HN 0.366 nan 8.250 nan 0.000 0.444 293 R N 0.241 120.680 120.500 -0.101 0.000 2.323 293 R HA 0.046 4.386 4.340 -0.000 0.000 0.198 293 R C 0.817 177.007 176.300 -0.183 0.000 0.988 293 R CA 0.869 56.897 56.100 -0.120 0.000 1.041 293 R CB 0.034 30.274 30.300 -0.101 0.000 0.926 293 R HN 0.073 nan 8.270 nan 0.000 0.476 294 N N 0.035 118.585 118.700 -0.250 0.000 2.214 294 N HA 0.104 4.844 4.740 -0.000 0.000 0.214 294 N C 0.382 175.814 175.510 -0.129 0.000 1.132 294 N CA 0.800 53.696 53.050 -0.256 0.000 0.856 294 N CB 1.598 39.805 38.487 -0.467 0.000 1.020 294 N HN 0.560 nan 8.380 nan 0.000 0.509 295 G N 0.417 109.165 108.800 -0.086 0.000 2.307 295 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.210 295 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.210 295 G C 0.140 175.028 174.900 -0.020 0.000 1.005 295 G CA 0.095 45.169 45.100 -0.044 0.000 0.634 295 G HN 0.284 nan 8.290 nan 0.000 0.496 296 V N 3.211 123.116 119.914 -0.014 0.000 2.529 296 V HA 0.576 4.696 4.120 -0.000 0.000 0.292 296 V C 0.540 176.647 176.094 0.021 0.000 1.028 296 V CA 0.078 62.386 62.300 0.013 0.000 1.074 296 V CB 0.627 32.471 31.823 0.035 0.000 0.958 296 V HN 0.862 nan 8.190 nan 0.000 0.481 297 N N 4.782 123.498 118.700 0.026 0.000 2.448 297 N HA 0.283 5.023 4.740 -0.000 0.000 0.274 297 N C 0.622 176.161 175.510 0.049 0.000 1.239 297 N CA -0.379 52.689 53.050 0.030 0.000 0.982 297 N CB 0.458 38.958 38.487 0.022 0.000 1.199 297 N HN 0.618 nan 8.380 nan 0.000 0.576 298 E N -0.123 120.106 120.200 0.049 0.000 2.153 298 E HA -0.164 4.186 4.350 -0.000 0.000 0.194 298 E C 1.285 177.932 176.600 0.079 0.000 0.988 298 E CA 1.118 57.559 56.400 0.068 0.000 0.811 298 E CB -0.112 29.623 29.700 0.058 0.000 0.746 298 E HN 0.770 nan 8.360 nan 0.000 0.466 299 E N 0.719 120.954 120.200 0.059 0.000 2.285 299 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 299 E C 2.214 178.847 176.600 0.055 0.000 0.997 299 E CA 0.476 56.909 56.400 0.056 0.000 0.845 299 E CB -0.361 29.363 29.700 0.040 0.000 0.782 299 E HN 0.079 nan 8.360 nan 0.000 0.491 300 V N 3.155 123.101 119.914 0.054 0.000 2.379 300 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 300 V C 2.555 178.686 176.094 0.061 0.000 1.044 300 V CA 1.638 63.966 62.300 0.047 0.000 1.036 300 V CB -0.566 31.283 31.823 0.043 0.000 0.664 300 V HN 0.392 nan 8.190 nan 0.000 0.453 301 I N 0.447 121.086 120.570 0.115 0.000 2.761 301 I HA -0.006 4.163 4.170 -0.000 0.000 0.261 301 I C 2.174 178.437 176.117 0.244 0.000 1.198 301 I CA 1.973 63.403 61.300 0.217 0.000 1.482 301 I CB -0.989 37.190 38.000 0.298 0.000 1.100 301 I HN 0.200 nan 8.210 nan 0.000 0.445 302 A N 1.392 124.307 122.820 0.157 0.000 1.968 302 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 302 A C 2.238 179.853 177.584 0.052 0.000 1.169 302 A CA 1.964 54.076 52.037 0.126 0.000 0.638 302 A CB -1.127 17.939 19.000 0.111 0.000 0.812 302 A HN 0.506 nan 8.150 nan 0.000 0.446 303 T N 0.374 114.944 114.554 0.027 0.000 2.777 303 T HA -0.060 4.289 4.350 -0.000 0.000 0.266 303 T C 1.762 176.414 174.700 -0.080 0.000 1.040 303 T CA 1.521 63.617 62.100 -0.006 0.000 1.141 303 T CB -0.353 68.518 68.868 0.005 0.000 0.868 303 T HN 0.434 nan 8.240 nan 0.000 0.444 304 I N -0.379 120.096 120.570 -0.158 0.000 2.286 304 I HA -0.037 4.133 4.170 -0.000 0.000 0.245 304 I C 1.630 177.378 176.117 -0.616 0.000 1.104 304 I CA 1.448 62.500 61.300 -0.414 0.000 1.397 304 I CB -0.175 37.475 38.000 -0.583 0.000 1.072 304 I HN 0.192 nan 8.210 nan 0.000 0.417 305 F N 0.003 119.767 119.950 -0.310 0.000 2.717 305 F HA 0.115 4.642 4.527 -0.000 0.000 0.295 305 F C 2.156 177.691 175.800 -0.442 0.000 1.117 305 F CA 0.231 57.888 58.000 -0.573 0.000 1.361 305 F CB 0.156 38.405 39.000 -1.253 0.000 1.112 305 F HN -0.218 nan 8.300 nan 0.000 0.594 306 K N -0.259 120.088 120.400 -0.089 0.000 2.309 306 K HA 0.044 4.363 4.320 -0.000 0.000 0.210 306 K C 1.785 178.379 176.600 -0.010 0.000 1.114 306 K CA 0.396 56.672 56.287 -0.018 0.000 0.912 306 K CB -0.085 32.443 32.500 0.046 0.000 1.198 306 K HN -0.185 nan 8.250 nan 0.000 0.471 307 E N 1.181 121.376 120.200 -0.009 0.000 2.047 307 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 307 E C 1.466 178.074 176.600 0.014 0.000 0.987 307 E CA 1.572 57.983 56.400 0.019 0.000 0.799 307 E CB -0.094 29.624 29.700 0.030 0.000 0.752 307 E HN 0.147 nan 8.360 nan 0.000 0.449 308 N N 0.355 119.025 118.700 -0.052 0.000 2.084 308 N HA -0.079 4.661 4.740 -0.000 0.000 0.190 308 N C -1.160 174.162 175.510 -0.313 0.000 1.030 308 N CA 1.658 54.620 53.050 -0.147 0.000 0.849 308 N CB -1.604 36.740 38.487 -0.238 0.000 1.012 308 N HN 0.252 nan 8.380 nan 0.000 0.423 309 P HA -0.135 nan 4.420 nan 0.000 0.218 309 P C 1.424 178.829 177.300 0.174 0.000 1.148 309 P CA 1.295 64.364 63.100 -0.053 0.000 0.822 309 P CB 0.073 31.769 31.700 -0.007 0.000 0.784 310 K N 0.592 121.058 120.400 0.110 0.000 2.001 310 K HA -0.161 4.158 4.320 -0.000 0.000 0.208 310 K C 1.874 178.576 176.600 0.170 0.000 1.048 310 K CA 1.561 57.937 56.287 0.148 0.000 0.932 310 K CB -0.205 32.351 32.500 0.094 0.000 0.715 310 K HN -0.024 nan 8.250 nan 0.000 0.437 311 K N -0.030 120.462 120.400 0.153 0.000 2.032 311 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 311 K C 2.070 178.802 176.600 0.220 0.000 1.048 311 K CA 1.889 58.296 56.287 0.200 0.000 0.927 311 K CB -0.385 32.298 32.500 0.306 0.000 0.712 311 K HN 0.165 nan 8.250 nan 0.000 0.441 312 F N 0.343 120.271 119.950 -0.036 0.000 2.120 312 F HA -0.232 4.295 4.527 -0.000 0.000 0.300 312 F C 1.504 177.151 175.800 -0.255 0.000 1.095 312 F CA 1.412 59.288 58.000 -0.206 0.000 1.249 312 F CB 0.020 38.678 39.000 -0.570 0.000 0.995 312 F HN -0.058 nan 8.300 nan 0.000 0.480 313 F N -0.475 119.498 119.950 0.037 0.000 2.693 313 F HA 0.147 4.674 4.527 -0.000 0.000 0.303 313 F C 1.158 176.952 175.800 -0.010 0.000 1.097 313 F CA -0.394 57.588 58.000 -0.030 0.000 1.330 313 F CB -0.138 38.880 39.000 0.030 0.000 1.067 313 F HN -0.240 nan 8.300 nan 0.000 0.565 314 S N 0.000 115.783 115.700 0.138 0.000 2.498 314 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 314 S CA 0.000 58.260 58.200 0.099 0.000 1.107 314 S CB 0.000 63.257 63.200 0.094 0.000 0.593 314 S HN 0.000 nan 8.310 nan 0.000 0.517