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 2pop_1_A DATA FIRST_RESID 18 DATA SEQUENCE TDDLPLCHLS GVGSASNRSY SADGKGTESH PPEDSWLKFR SENNCFLYGV DATA SEQUENCE FNGYDGNRVT NFVAQRLSAE LLLGQLNAEH AEADVRRVLL QAFDVVERSF DATA SEQUENCE LESIDDXXXX XXXXQXXXXX XXXXXXXXXX XXXXLERLKT LEREISGGAM DATA SEQUENCE AVVAVLLNNK LYVANVGTNR ALLCKSTVDG LQVTQLNVDH TTENEDELFR DATA SEQUENCE LSQLGLDAGK IKQVGIICGQ ESTRRIGDYK VKYGYTDIDL LSAAKSKPII DATA SEQUENCE AEPEIHGAQP LDGVTGFLVL MSEGLYKALE AAHGPGQANQ EIAAMIDTEF DATA SEQUENCE AKQTSLDAVA QAVVDRVKRI HSDTFASGGE RARFCPRHED MTLLVRNFGY DATA SEQUENCE PLG 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 18 T HA 0.000 nan 4.350 nan 0.000 0.228 18 T C 0.000 174.640 174.700 -0.099 0.000 1.109 18 T CA 0.000 62.063 62.100 -0.062 0.000 1.349 18 T CB 0.000 68.838 68.868 -0.049 0.000 0.612 19 D N 2.420 122.765 120.400 -0.092 0.000 2.941 19 D HA 0.241 4.883 4.640 0.003 0.000 0.236 19 D C -0.977 175.229 176.300 -0.156 0.000 1.147 19 D CA 0.241 54.159 54.000 -0.137 0.000 0.975 19 D CB -0.632 40.134 40.800 -0.056 0.000 1.162 19 D HN 0.456 nan 8.370 nan 0.000 0.444 20 D N 0.784 121.076 120.400 -0.179 0.000 2.429 20 D HA 0.237 4.879 4.640 0.003 0.000 0.255 20 D C -0.609 175.594 176.300 -0.162 0.000 1.257 20 D CA -0.483 53.439 54.000 -0.131 0.000 0.890 20 D CB 0.658 41.431 40.800 -0.045 0.000 1.267 20 D HN 0.074 nan 8.370 nan 0.000 0.521 21 L N -0.027 121.021 121.223 -0.291 0.000 2.421 21 L HA 0.729 5.070 4.340 0.003 0.000 0.267 21 L C -2.072 174.752 176.870 -0.076 0.000 1.036 21 L CA -2.291 52.419 54.840 -0.217 0.000 0.829 21 L CB -0.593 41.262 42.059 -0.340 0.000 1.437 21 L HN -0.042 nan 8.230 nan 0.000 0.488 22 P HA 0.255 nan 4.420 nan 0.000 0.268 22 P C -0.971 176.452 177.300 0.205 0.000 1.204 22 P CA 0.040 63.193 63.100 0.089 0.000 0.768 22 P CB 0.349 32.091 31.700 0.070 0.000 0.842 23 L N 2.621 123.996 121.223 0.253 0.000 2.379 23 L HA 0.343 4.684 4.340 0.003 0.000 0.269 23 L C 0.913 177.941 176.870 0.264 0.000 1.084 23 L CA -0.835 54.191 54.840 0.310 0.000 0.802 23 L CB 0.958 43.169 42.059 0.253 0.000 1.175 23 L HN 0.491 nan 8.230 nan 0.000 0.448 24 C N 1.203 120.654 119.300 0.251 0.000 2.652 24 C HA 0.152 4.613 4.460 0.003 0.000 0.412 24 C C 1.334 176.408 174.990 0.140 0.000 1.294 24 C CA -0.216 58.928 59.018 0.209 0.000 2.127 24 C CB -0.403 27.492 27.740 0.258 0.000 2.691 24 C HN 0.994 nan 8.230 nan 0.000 0.615 25 H N 2.201 121.375 119.070 0.174 0.000 2.893 25 H HA 0.373 4.930 4.556 0.002 0.000 0.270 25 H C 0.134 175.494 175.328 0.054 0.000 1.095 25 H CA -0.194 55.917 56.048 0.105 0.000 1.186 25 H CB -0.217 29.610 29.762 0.107 0.000 1.562 25 H HN 0.424 nan 8.280 nan 0.000 0.536 26 L N 1.153 122.299 121.223 -0.129 0.000 3.094 26 L HA 0.474 4.815 4.340 0.003 0.000 0.254 26 L C -0.447 176.331 176.870 -0.153 0.000 1.298 26 L CA -0.263 54.531 54.840 -0.076 0.000 1.050 26 L CB 0.328 42.294 42.059 -0.156 0.000 1.420 26 L HN 0.296 nan 8.230 nan 0.000 0.548 27 S N -1.146 114.492 115.700 -0.102 0.000 2.603 27 S HA 0.818 5.289 4.470 0.003 0.000 0.274 27 S C -0.294 174.229 174.600 -0.128 0.000 1.168 27 S CA -0.149 57.949 58.200 -0.170 0.000 0.963 27 S CB 1.063 64.185 63.200 -0.130 0.000 1.078 27 S HN 0.368 nan 8.310 nan 0.000 0.477 28 G N 1.777 110.456 108.800 -0.202 0.000 2.489 28 G HA2 0.753 4.714 3.960 0.003 0.000 0.327 28 G HA3 0.753 4.714 3.960 0.003 0.000 0.327 28 G C -1.415 173.325 174.900 -0.267 0.000 1.189 28 G CA -0.681 44.294 45.100 -0.208 0.000 0.962 28 G HN 0.862 nan 8.290 nan 0.000 0.486 29 V N -0.468 119.261 119.914 -0.309 0.000 2.888 29 V HA 0.840 4.962 4.120 0.003 0.000 0.309 29 V C 0.339 176.170 176.094 -0.438 0.000 1.114 29 V CA -0.406 61.617 62.300 -0.461 0.000 0.940 29 V CB 2.028 33.371 31.823 -0.800 0.000 1.021 29 V HN 1.164 nan 8.190 nan 0.000 0.426 30 G N 1.706 110.250 108.800 -0.426 0.000 2.524 30 G HA2 0.810 4.772 3.960 0.003 0.000 0.310 30 G HA3 0.810 4.772 3.960 0.003 0.000 0.310 30 G C -0.778 173.918 174.900 -0.339 0.000 1.279 30 G CA -0.211 44.696 45.100 -0.322 0.000 0.974 30 G HN 1.149 nan 8.290 nan 0.000 0.484 31 S N -0.824 114.734 115.700 -0.236 0.000 2.547 31 S HA 0.854 5.326 4.470 0.003 0.000 0.270 31 S C -0.873 173.703 174.600 -0.040 0.000 1.150 31 S CA -0.283 57.832 58.200 -0.141 0.000 0.850 31 S CB 1.816 64.942 63.200 -0.122 0.000 1.118 31 S HN 2.185 nan 8.310 nan 0.000 0.461 32 A N 1.794 124.612 122.820 -0.004 0.000 2.429 32 A HA 0.788 5.110 4.320 0.003 0.000 0.289 32 A C 0.145 177.771 177.584 0.070 0.000 1.043 32 A CA -0.262 51.792 52.037 0.030 0.000 0.722 32 A CB 1.136 20.139 19.000 0.005 0.000 1.243 32 A HN 2.014 nan 8.150 nan 0.000 0.415 33 S N 2.333 118.087 115.700 0.090 0.000 2.580 33 S HA 0.228 4.700 4.470 0.003 0.000 0.261 33 S C 0.458 175.133 174.600 0.125 0.000 1.366 33 S CA 0.321 58.579 58.200 0.097 0.000 0.996 33 S CB -0.096 63.151 63.200 0.079 0.000 0.902 33 S HN 1.377 nan 8.310 nan 0.000 0.566 34 N N 0.611 119.370 118.700 0.099 0.000 2.371 34 N HA 0.363 5.105 4.740 0.003 0.000 0.243 34 N C -0.440 175.043 175.510 -0.046 0.000 1.287 34 N CA -0.443 52.649 53.050 0.070 0.000 0.911 34 N CB 0.346 38.842 38.487 0.014 0.000 1.142 34 N HN 0.711 nan 8.380 nan 0.000 0.451 35 R N -0.405 119.889 120.500 -0.343 0.000 2.594 35 R HA 0.369 4.710 4.340 0.003 0.000 0.265 35 R C -1.653 174.300 176.300 -0.578 0.000 1.070 35 R CA -0.790 55.081 56.100 -0.382 0.000 0.909 35 R CB 1.902 31.973 30.300 -0.382 0.000 1.243 35 R HN 0.736 nan 8.270 nan 0.000 0.455 36 S N 1.425 116.919 115.700 -0.344 0.000 2.537 36 S HA 0.622 5.093 4.470 0.003 0.000 0.301 36 S C -1.048 173.343 174.600 -0.348 0.000 1.092 36 S CA -0.489 57.485 58.200 -0.377 0.000 1.048 36 S CB 0.736 63.880 63.200 -0.093 0.000 1.053 36 S HN 0.411 nan 8.310 nan 0.000 0.501 37 Y N 1.721 121.882 120.300 -0.231 0.000 2.376 37 Y HA 0.447 4.999 4.550 0.003 0.000 0.325 37 Y C 0.943 176.761 175.900 -0.136 0.000 1.199 37 Y CA -0.849 57.089 58.100 -0.271 0.000 1.206 37 Y CB 1.522 39.531 38.460 -0.751 0.000 1.229 37 Y HN 0.698 nan 8.280 nan 0.000 0.480 38 S N 0.491 116.295 115.700 0.173 0.000 2.475 38 S HA 0.560 5.031 4.470 0.003 0.000 0.298 38 S C 0.753 175.492 174.600 0.233 0.000 1.119 38 S CA -0.478 57.814 58.200 0.153 0.000 1.085 38 S CB 1.705 64.972 63.200 0.112 0.000 1.028 38 S HN 0.918 nan 8.310 nan 0.000 0.489 39 A N 2.027 124.971 122.820 0.208 0.000 1.940 39 A HA -0.241 4.081 4.320 0.003 0.000 0.221 39 A C 1.703 179.374 177.584 0.145 0.000 1.190 39 A CA 2.155 54.314 52.037 0.203 0.000 0.647 39 A CB -1.123 17.948 19.000 0.118 0.000 0.821 39 A HN 0.922 nan 8.150 nan 0.000 0.457 40 D N -0.822 119.644 120.400 0.110 0.000 2.357 40 D HA 0.144 4.785 4.640 0.003 0.000 0.216 40 D C 1.318 177.665 176.300 0.078 0.000 0.973 40 D CA 1.457 55.501 54.000 0.073 0.000 0.912 40 D CB -0.116 40.721 40.800 0.061 0.000 0.900 40 D HN 0.721 nan 8.370 nan 0.000 0.501 41 G N 0.689 109.574 108.800 0.142 0.000 2.456 41 G HA2 -0.236 3.726 3.960 0.003 0.000 0.204 41 G HA3 -0.236 3.726 3.960 0.003 0.000 0.204 41 G C 0.581 175.568 174.900 0.145 0.000 1.193 41 G CA -0.053 45.125 45.100 0.130 0.000 1.220 41 G HN -0.028 nan 8.290 nan 0.000 0.565 42 K N 1.335 121.785 120.400 0.084 0.000 2.385 42 K HA -0.109 4.212 4.320 0.003 0.000 0.202 42 K C 1.641 178.315 176.600 0.123 0.000 1.044 42 K CA 1.097 57.435 56.287 0.085 0.000 0.933 42 K CB -1.117 31.419 32.500 0.060 0.000 0.744 42 K HN 1.087 nan 8.250 nan 0.000 0.479 43 G N 1.968 110.841 108.800 0.123 0.000 2.265 43 G HA2 0.097 4.059 3.960 0.003 0.000 0.240 43 G HA3 0.097 4.059 3.960 0.003 0.000 0.240 43 G C 0.224 175.217 174.900 0.156 0.000 1.270 43 G CA 0.259 45.428 45.100 0.116 0.000 0.901 43 G HN 0.304 nan 8.290 nan 0.000 0.507 44 T N -0.354 114.264 114.554 0.107 0.000 2.865 44 T HA 0.788 5.140 4.350 0.003 0.000 0.294 44 T C -0.320 174.386 174.700 0.009 0.000 1.119 44 T CA -0.783 61.361 62.100 0.073 0.000 1.007 44 T CB 2.796 71.710 68.868 0.077 0.000 1.225 44 T HN 0.461 nan 8.240 nan 0.000 0.515 45 E N 0.165 120.343 120.200 -0.037 0.000 2.780 45 E HA 0.860 5.211 4.350 0.003 0.000 0.152 45 E C -0.793 175.760 176.600 -0.077 0.000 0.820 45 E CA -0.665 55.698 56.400 -0.061 0.000 0.902 45 E CB 1.314 30.974 29.700 -0.066 0.000 2.035 45 E HN 0.846 nan 8.360 nan 0.000 0.384 46 S N -1.700 113.904 115.700 -0.160 0.000 2.707 46 S HA 0.499 4.971 4.470 0.003 0.000 0.270 46 S C -2.154 172.192 174.600 -0.424 0.000 1.031 46 S CA -0.658 57.492 58.200 -0.082 0.000 0.866 46 S CB 0.101 63.268 63.200 -0.055 0.000 1.114 46 S HN 0.494 nan 8.310 nan 0.000 0.465 47 H N 0.387 119.438 119.070 -0.031 0.000 3.017 47 H HA 0.554 5.112 4.556 0.002 0.000 0.346 47 H C -2.734 172.590 175.328 -0.007 0.000 1.286 47 H CA -0.956 55.081 56.048 -0.018 0.000 1.120 47 H CB 0.770 30.520 29.762 -0.020 0.000 1.860 47 H HN 0.462 nan 8.280 nan 0.000 0.542 48 P HA 0.019 nan 4.420 nan 0.000 0.261 48 P C -2.572 174.769 177.300 0.069 0.000 1.183 48 P CA -0.720 62.418 63.100 0.063 0.000 0.761 48 P CB 0.012 31.741 31.700 0.049 0.000 0.785 49 P HA 0.237 nan 4.420 nan 0.000 0.287 49 P C -0.810 176.509 177.300 0.033 0.000 1.281 49 P CA -0.193 62.939 63.100 0.053 0.000 0.781 49 P CB 0.690 32.424 31.700 0.058 0.000 0.903 50 E N 1.797 122.020 120.200 0.038 0.000 3.037 50 E HA 0.494 4.846 4.350 0.003 0.000 0.220 50 E C -1.284 175.339 176.600 0.037 0.000 1.142 50 E CA -0.434 55.977 56.400 0.018 0.000 0.888 50 E CB 0.426 30.134 29.700 0.013 0.000 1.329 50 E HN 0.244 nan 8.360 nan 0.000 0.409 51 D N 0.516 120.940 120.400 0.039 0.000 2.947 51 D HA 0.499 5.140 4.640 0.003 0.000 0.224 51 D C -1.058 175.254 176.300 0.019 0.000 1.230 51 D CA -0.493 53.565 54.000 0.098 0.000 0.871 51 D CB 1.628 42.533 40.800 0.174 0.000 1.671 51 D HN 0.241 nan 8.370 nan 0.000 0.507 52 S N 0.091 115.812 115.700 0.036 0.000 2.651 52 S HA 0.888 5.360 4.470 0.003 0.000 0.279 52 S C -1.371 173.297 174.600 0.114 0.000 1.148 52 S CA -1.208 56.837 58.200 -0.258 0.000 0.837 52 S CB 1.523 64.469 63.200 -0.422 0.000 1.138 52 S HN 0.587 nan 8.310 nan 0.000 0.478 53 W N -0.533 120.804 121.300 0.063 0.000 3.040 53 W HA 0.872 5.534 4.660 0.004 0.000 0.344 53 W C -2.302 174.225 176.519 0.014 0.000 1.201 53 W CA -1.310 56.110 57.345 0.126 0.000 1.119 53 W CB 0.729 30.226 29.460 0.061 0.000 1.478 53 W HN 0.637 nan 8.180 nan 0.000 0.586 54 L N 2.134 123.545 121.223 0.315 0.000 2.464 54 L HA 0.479 4.821 4.340 0.003 0.000 0.266 54 L C -0.393 176.480 176.870 0.004 0.000 0.965 54 L CA -1.171 53.645 54.840 -0.040 0.000 0.833 54 L CB 2.376 44.456 42.059 0.035 0.000 1.296 54 L HN 0.716 nan 8.230 nan 0.000 0.405 55 K N 1.763 121.997 120.400 -0.277 0.000 3.350 55 K HA 0.383 4.705 4.320 0.003 0.000 0.167 55 K C -1.255 175.271 176.600 -0.124 0.000 1.058 55 K CA -0.528 55.740 56.287 -0.032 0.000 0.783 55 K CB 0.327 32.945 32.500 0.197 0.000 0.872 55 K HN 0.102 nan 8.250 nan 0.000 0.561 56 F N 1.356 121.301 119.950 -0.008 0.000 2.375 56 F HA 0.537 5.066 4.527 0.003 0.000 0.317 56 F C 0.693 176.479 175.800 -0.024 0.000 1.124 56 F CA -1.051 56.946 58.000 -0.005 0.000 1.050 56 F CB 0.802 39.789 39.000 -0.022 0.000 1.314 56 F HN 0.172 nan 8.300 nan 0.000 0.511 57 R N 1.103 121.734 120.500 0.219 0.000 2.569 57 R HA 0.210 4.551 4.340 0.003 0.000 0.293 57 R C -1.023 175.222 176.300 -0.093 0.000 1.186 57 R CA -0.249 55.843 56.100 -0.012 0.000 0.956 57 R CB 1.550 31.905 30.300 0.091 0.000 1.196 57 R HN 0.733 nan 8.270 nan 0.000 0.444 58 S N 1.901 117.504 115.700 -0.161 0.000 2.568 58 S HA -0.010 4.461 4.470 0.003 0.000 0.282 58 S C 0.895 175.416 174.600 -0.131 0.000 1.338 58 S CA 0.163 58.284 58.200 -0.131 0.000 1.045 58 S CB 0.827 63.954 63.200 -0.122 0.000 0.873 58 S HN 0.591 nan 8.310 nan 0.000 0.516 59 E N 2.511 122.659 120.200 -0.087 0.000 2.267 59 E HA -0.097 4.254 4.350 0.003 0.000 0.197 59 E C 0.909 177.471 176.600 -0.063 0.000 0.998 59 E CA 0.998 57.362 56.400 -0.061 0.000 0.830 59 E CB -0.047 29.626 29.700 -0.044 0.000 0.751 59 E HN 0.488 nan 8.360 nan 0.000 0.491 60 N N 0.914 119.567 118.700 -0.077 0.000 2.313 60 N HA -0.012 4.729 4.740 0.003 0.000 0.207 60 N C -0.540 174.914 175.510 -0.095 0.000 1.141 60 N CA 0.137 53.149 53.050 -0.064 0.000 0.830 60 N CB -0.153 38.306 38.487 -0.047 0.000 1.008 60 N HN 0.274 nan 8.380 nan 0.000 0.481 61 N N 0.153 118.757 118.700 -0.160 0.000 2.771 61 N HA -0.203 4.539 4.740 0.003 0.000 0.249 61 N C -1.195 174.085 175.510 -0.383 0.000 1.069 61 N CA -0.023 52.864 53.050 -0.271 0.000 0.688 61 N CB -1.197 37.221 38.487 -0.115 0.000 0.928 61 N HN 0.216 nan 8.380 nan 0.000 0.551 62 C N 1.841 120.880 119.300 -0.436 0.000 2.408 62 C HA 0.720 5.182 4.460 0.003 0.000 0.321 62 C C -0.457 174.266 174.990 -0.445 0.000 1.245 62 C CA -0.644 58.182 59.018 -0.320 0.000 1.523 62 C CB 0.141 27.801 27.740 -0.133 0.000 2.178 62 C HN 0.302 nan 8.230 nan 0.000 0.488 63 F N 5.521 125.480 119.950 0.015 0.000 2.420 63 F HA 0.684 5.213 4.527 0.003 0.000 0.342 63 F C -0.012 175.680 175.800 -0.179 0.000 1.113 63 F CA -0.757 57.176 58.000 -0.111 0.000 1.059 63 F CB 1.536 40.527 39.000 -0.016 0.000 1.128 63 F HN 0.416 nan 8.300 nan 0.000 0.475 64 L N 5.363 126.483 121.223 -0.173 0.000 2.406 64 L HA 0.532 4.874 4.340 0.003 0.000 0.270 64 L C -1.815 174.880 176.870 -0.291 0.000 0.982 64 L CA -0.671 54.104 54.840 -0.108 0.000 0.843 64 L CB 0.540 42.627 42.059 0.048 0.000 1.225 64 L HN 0.468 nan 8.230 nan 0.000 0.412 65 Y N 2.999 123.402 120.300 0.173 0.000 2.468 65 Y HA 0.899 5.451 4.550 0.003 0.000 0.342 65 Y C 0.755 176.729 175.900 0.123 0.000 1.021 65 Y CA -0.590 57.584 58.100 0.123 0.000 1.079 65 Y CB 2.517 41.028 38.460 0.085 0.000 1.226 65 Y HN 0.678 nan 8.280 nan 0.000 0.460 66 G N 0.130 109.112 108.800 0.303 0.000 2.698 66 G HA2 0.598 4.560 3.960 0.003 0.000 0.293 66 G HA3 0.598 4.560 3.960 0.003 0.000 0.293 66 G C -2.335 172.716 174.900 0.251 0.000 1.437 66 G CA -0.791 44.422 45.100 0.189 0.000 0.852 66 G HN 0.448 nan 8.290 nan 0.000 0.499 67 V N 0.778 120.702 119.914 0.018 0.000 2.532 67 V HA 0.467 4.588 4.120 0.003 0.000 0.294 67 V C -1.472 174.629 176.094 0.013 0.000 1.036 67 V CA -0.688 61.729 62.300 0.196 0.000 0.876 67 V CB 1.228 33.141 31.823 0.149 0.000 1.012 67 V HN 0.583 nan 8.190 nan 0.000 0.432 68 F N 2.970 122.977 119.950 0.094 0.000 2.375 68 F HA 0.506 5.034 4.527 0.002 0.000 0.361 68 F C 0.342 176.171 175.800 0.049 0.000 1.117 68 F CA -1.282 56.747 58.000 0.050 0.000 1.037 68 F CB 1.208 40.199 39.000 -0.015 0.000 1.192 68 F HN 0.489 nan 8.300 nan 0.000 0.452 69 N N 2.030 120.849 118.700 0.198 0.000 2.414 69 N HA 0.488 5.230 4.740 0.003 0.000 0.256 69 N C -0.042 175.550 175.510 0.136 0.000 1.029 69 N CA -0.097 53.042 53.050 0.150 0.000 0.948 69 N CB 0.987 39.544 38.487 0.116 0.000 1.102 69 N HN 0.747 nan 8.380 nan 0.000 0.496 70 G N 1.689 110.540 108.800 0.086 0.000 2.488 70 G HA2 0.517 4.479 3.960 0.003 0.000 0.318 70 G HA3 0.517 4.479 3.960 0.003 0.000 0.318 70 G C -1.406 173.538 174.900 0.073 0.000 1.188 70 G CA -0.452 44.642 45.100 -0.009 0.000 0.944 70 G HN 0.636 nan 8.290 nan 0.000 0.495 71 Y N -2.137 118.185 120.300 0.036 0.000 2.544 71 Y HA 0.549 5.101 4.550 0.002 0.000 0.342 71 Y C -0.338 175.583 175.900 0.036 0.000 1.062 71 Y CA -1.795 56.323 58.100 0.030 0.000 1.023 71 Y CB 1.429 39.907 38.460 0.029 0.000 1.308 71 Y HN 0.747 nan 8.280 nan 0.000 0.457 72 D N 1.498 122.040 120.400 0.237 0.000 2.927 72 D HA 0.196 4.837 4.640 0.003 0.000 0.236 72 D C 0.086 176.424 176.300 0.063 0.000 1.163 72 D CA 2.643 56.742 54.000 0.164 0.000 0.801 72 D CB -1.137 39.825 40.800 0.270 0.000 0.975 72 D HN 1.891 nan 8.370 nan 0.000 0.413 73 G N 1.769 110.592 108.800 0.039 0.000 2.788 73 G HA2 -0.085 3.877 3.960 0.003 0.000 0.686 73 G HA3 -0.085 3.877 3.960 0.003 0.000 0.686 73 G C 0.303 175.191 174.900 -0.020 0.000 1.147 73 G CA -0.215 44.892 45.100 0.013 0.000 0.755 73 G HN 0.830 nan 8.290 nan 0.000 0.634 74 N N 1.042 119.733 118.700 -0.015 0.000 2.279 74 N HA 0.006 4.747 4.740 0.003 0.000 0.226 74 N C 1.418 176.910 175.510 -0.029 0.000 1.126 74 N CA -0.019 53.011 53.050 -0.033 0.000 0.846 74 N CB 0.453 38.922 38.487 -0.030 0.000 1.050 74 N HN 0.751 nan 8.380 nan 0.000 0.502 75 R N 0.361 120.856 120.500 -0.008 0.000 2.307 75 R HA 0.106 4.448 4.340 0.003 0.000 0.199 75 R C 0.431 176.770 176.300 0.065 0.000 1.000 75 R CA 0.405 56.517 56.100 0.020 0.000 1.023 75 R CB 0.354 30.672 30.300 0.031 0.000 0.908 75 R HN 0.033 nan 8.270 nan 0.000 0.473 76 V N -0.489 119.427 119.914 0.003 0.000 2.806 76 V HA -0.099 4.022 4.120 0.003 0.000 0.239 76 V C 2.110 178.146 176.094 -0.096 0.000 1.113 76 V CA 1.532 63.788 62.300 -0.073 0.000 1.137 76 V CB 0.476 32.123 31.823 -0.294 0.000 0.865 76 V HN 0.467 nan 8.190 nan 0.000 0.482 77 T N 0.956 115.439 114.554 -0.119 0.000 2.720 77 T HA -0.273 4.079 4.350 0.003 0.000 0.268 77 T C 1.342 175.887 174.700 -0.258 0.000 1.037 77 T CA 2.062 64.065 62.100 -0.161 0.000 1.144 77 T CB -0.959 67.847 68.868 -0.104 0.000 0.864 77 T HN 0.777 nan 8.240 nan 0.000 0.444 78 N N -0.210 118.399 118.700 -0.152 0.000 2.521 78 N HA 0.051 4.792 4.740 0.003 0.000 0.188 78 N C 1.317 176.802 175.510 -0.041 0.000 1.146 78 N CA 0.066 53.029 53.050 -0.145 0.000 0.893 78 N CB -0.183 38.250 38.487 -0.090 0.000 0.975 78 N HN 0.408 nan 8.380 nan 0.000 0.451 79 F N 1.214 121.045 119.950 -0.198 0.000 2.482 79 F HA 0.216 4.745 4.527 0.003 0.000 0.278 79 F C 1.993 177.679 175.800 -0.190 0.000 0.969 79 F CA 0.006 57.928 58.000 -0.131 0.000 1.223 79 F CB -0.464 38.527 39.000 -0.016 0.000 1.140 79 F HN -0.212 nan 8.300 nan 0.000 0.672 80 V N 1.779 121.490 119.914 -0.338 0.000 2.370 80 V HA -0.355 3.766 4.120 0.003 0.000 0.252 80 V C 2.727 178.509 176.094 -0.519 0.000 1.068 80 V CA 1.893 63.926 62.300 -0.444 0.000 1.061 80 V CB -1.936 29.778 31.823 -0.181 0.000 0.656 80 V HN 0.523 nan 8.190 nan 0.000 0.455 81 A N -0.560 121.789 122.820 -0.784 0.000 1.842 81 A HA -0.345 3.976 4.320 0.003 0.000 0.217 81 A C 2.201 179.572 177.584 -0.356 0.000 1.206 81 A CA 2.459 53.981 52.037 -0.859 0.000 0.630 81 A CB -0.694 17.826 19.000 -0.800 0.000 0.839 81 A HN 0.607 nan 8.150 nan 0.000 0.447 82 Q N -1.604 118.029 119.800 -0.278 0.000 2.002 82 Q HA -0.241 4.101 4.340 0.003 0.000 0.204 82 Q C 2.414 178.284 176.000 -0.216 0.000 0.988 82 Q CA 1.802 57.511 55.803 -0.158 0.000 0.843 82 Q CB -0.281 28.388 28.738 -0.114 0.000 0.908 82 Q HN 0.564 nan 8.270 nan 0.000 0.420 83 R N 0.948 121.207 120.500 -0.402 0.000 2.133 83 R HA -0.190 4.152 4.340 0.003 0.000 0.247 83 R C 1.985 178.113 176.300 -0.286 0.000 1.151 83 R CA 1.173 57.014 56.100 -0.432 0.000 0.971 83 R CB -0.700 29.085 30.300 -0.859 0.000 0.866 83 R HN 0.230 nan 8.270 nan 0.000 0.447 84 L N -0.111 120.952 121.223 -0.267 0.000 2.046 84 L HA -0.092 4.249 4.340 0.003 0.000 0.208 84 L C 2.079 178.896 176.870 -0.089 0.000 1.077 84 L CA 1.971 56.700 54.840 -0.185 0.000 0.747 84 L CB -0.683 41.294 42.059 -0.137 0.000 0.896 84 L HN 0.181 nan 8.230 nan 0.000 0.432 85 S N -0.448 115.227 115.700 -0.041 0.000 2.359 85 S HA -0.229 4.243 4.470 0.003 0.000 0.224 85 S C 2.110 176.672 174.600 -0.063 0.000 1.035 85 S CA 1.198 59.401 58.200 0.005 0.000 1.018 85 S CB -0.635 62.601 63.200 0.061 0.000 0.876 85 S HN 0.640 nan 8.310 nan 0.000 0.448 86 A N 1.547 124.310 122.820 -0.094 0.000 1.908 86 A HA -0.125 4.196 4.320 0.003 0.000 0.218 86 A C 1.797 179.338 177.584 -0.072 0.000 1.181 86 A CA 1.280 53.263 52.037 -0.091 0.000 0.627 86 A CB -0.346 18.598 19.000 -0.093 0.000 0.818 86 A HN 0.371 nan 8.150 nan 0.000 0.445 87 E N -0.873 119.284 120.200 -0.072 0.000 2.445 87 E HA 0.118 4.469 4.350 0.003 0.000 0.189 87 E C 0.453 177.028 176.600 -0.042 0.000 1.069 87 E CA 0.116 56.484 56.400 -0.054 0.000 0.871 87 E CB 0.409 30.075 29.700 -0.056 0.000 0.991 87 E HN 0.448 nan 8.360 nan 0.000 0.481 88 L N -1.492 119.707 121.223 -0.040 0.000 2.753 88 L HA 0.142 4.484 4.340 0.003 0.000 0.238 88 L C 1.628 178.477 176.870 -0.035 0.000 1.028 88 L CA 0.487 55.309 54.840 -0.029 0.000 0.966 88 L CB -0.448 41.611 42.059 -0.000 0.000 1.681 88 L HN 0.068 nan 8.230 nan 0.000 0.511 89 L N 0.102 121.300 121.223 -0.040 0.000 2.592 89 L HA 0.098 4.440 4.340 0.003 0.000 0.227 89 L C 0.573 177.400 176.870 -0.070 0.000 1.127 89 L CA 0.078 54.885 54.840 -0.056 0.000 0.884 89 L CB 0.195 42.215 42.059 -0.065 0.000 1.065 89 L HN 0.077 nan 8.230 nan 0.000 0.457 90 L N -0.002 121.183 121.223 -0.062 0.000 3.073 90 L HA 0.408 4.750 4.340 0.003 0.000 0.242 90 L C 1.064 177.910 176.870 -0.039 0.000 1.317 90 L CA 0.354 55.159 54.840 -0.057 0.000 1.081 90 L CB 0.170 42.194 42.059 -0.060 0.000 1.456 90 L HN 0.214 nan 8.230 nan 0.000 0.525 91 G N -1.103 107.677 108.800 -0.033 0.000 3.597 91 G HA2 -0.328 3.633 3.960 0.003 0.000 0.202 91 G HA3 -0.328 3.633 3.960 0.003 0.000 0.202 91 G C 1.042 175.939 174.900 -0.006 0.000 1.702 91 G CA 0.092 45.183 45.100 -0.014 0.000 1.354 91 G HN 0.250 nan 8.290 nan 0.000 0.609 92 Q N 0.540 120.330 119.800 -0.015 0.000 2.305 92 Q HA -0.273 4.068 4.340 0.003 0.000 0.219 92 Q C 2.342 178.292 176.000 -0.084 0.000 1.024 92 Q CA 2.654 58.438 55.803 -0.032 0.000 0.958 92 Q CB -0.707 28.002 28.738 -0.047 0.000 1.005 92 Q HN 1.043 nan 8.270 nan 0.000 0.418 93 L N 1.185 122.362 121.223 -0.078 0.000 2.467 93 L HA 0.180 4.522 4.340 0.003 0.000 0.213 93 L C -0.222 176.639 176.870 -0.015 0.000 1.053 93 L CA 0.302 55.072 54.840 -0.117 0.000 0.847 93 L CB -0.078 41.919 42.059 -0.103 0.000 1.075 93 L HN 0.070 nan 8.230 nan 0.000 0.479 94 N N 2.213 120.914 118.700 0.001 0.000 2.411 94 N HA 0.361 5.103 4.740 0.003 0.000 0.282 94 N C -0.035 175.518 175.510 0.072 0.000 1.322 94 N CA 0.902 53.963 53.050 0.018 0.000 0.943 94 N CB 0.025 38.504 38.487 -0.012 0.000 1.266 94 N HN 0.405 nan 8.380 nan 0.000 0.486 95 A N 1.832 124.715 122.820 0.104 0.000 2.343 95 A HA 0.218 4.539 4.320 0.003 0.000 0.296 95 A C -1.183 176.455 177.584 0.090 0.000 1.020 95 A CA -0.931 51.166 52.037 0.099 0.000 0.579 95 A CB 0.214 19.293 19.000 0.132 0.000 1.441 95 A HN 0.546 nan 8.150 nan 0.000 0.552 96 E N 1.273 121.474 120.200 0.001 0.000 2.127 96 E HA 0.387 4.739 4.350 0.003 0.000 0.262 96 E C -0.328 176.241 176.600 -0.052 0.000 1.144 96 E CA -0.446 55.952 56.400 -0.004 0.000 1.144 96 E CB -0.087 29.596 29.700 -0.027 0.000 1.297 96 E HN 0.554 nan 8.360 nan 0.000 0.469 97 H N 1.102 120.175 119.070 0.005 0.000 2.495 97 H HA 0.458 5.016 4.556 0.003 0.000 0.350 97 H C 0.113 175.451 175.328 0.017 0.000 1.202 97 H CA -0.463 55.584 56.048 -0.001 0.000 1.322 97 H CB 1.745 31.491 29.762 -0.027 0.000 1.544 97 H HN 0.564 nan 8.280 nan 0.000 0.565 98 A N 0.981 123.898 122.820 0.162 0.000 2.271 98 A HA 0.088 4.410 4.320 0.003 0.000 0.288 98 A C 1.527 179.188 177.584 0.128 0.000 1.094 98 A CA -0.288 51.818 52.037 0.115 0.000 0.828 98 A CB 0.541 19.590 19.000 0.082 0.000 1.091 98 A HN 0.930 nan 8.150 nan 0.000 0.493 99 E N 0.522 120.809 120.200 0.144 0.000 2.021 99 E HA -0.229 4.122 4.350 0.003 0.000 0.200 99 E C 2.080 178.759 176.600 0.132 0.000 1.015 99 E CA 1.864 58.391 56.400 0.211 0.000 0.824 99 E CB -0.287 29.523 29.700 0.183 0.000 0.762 99 E HN 0.792 nan 8.360 nan 0.000 0.454 100 A N 0.825 123.699 122.820 0.090 0.000 2.084 100 A HA -0.243 4.078 4.320 0.003 0.000 0.221 100 A C 1.705 179.301 177.584 0.021 0.000 1.161 100 A CA 1.981 54.049 52.037 0.051 0.000 0.653 100 A CB -0.526 18.499 19.000 0.042 0.000 0.802 100 A HN 0.318 nan 8.150 nan 0.000 0.457 101 D N -0.397 120.025 120.400 0.037 0.000 2.103 101 D HA -0.080 4.561 4.640 0.003 0.000 0.199 101 D C 2.063 178.290 176.300 -0.121 0.000 0.978 101 D CA 1.374 55.389 54.000 0.025 0.000 0.829 101 D CB -0.473 40.453 40.800 0.211 0.000 0.981 101 D HN 0.199 nan 8.370 nan 0.000 0.464 102 V N 1.527 121.334 119.914 -0.177 0.000 2.469 102 V HA -0.243 3.879 4.120 0.003 0.000 0.251 102 V C 2.417 178.331 176.094 -0.300 0.000 1.064 102 V CA 1.552 63.632 62.300 -0.367 0.000 1.066 102 V CB -0.362 31.023 31.823 -0.730 0.000 0.667 102 V HN 0.184 nan 8.190 nan 0.000 0.461 103 R N -0.317 120.080 120.500 -0.172 0.000 2.062 103 R HA -0.099 4.242 4.340 0.003 0.000 0.229 103 R C 2.514 178.764 176.300 -0.083 0.000 1.128 103 R CA 1.273 57.317 56.100 -0.094 0.000 0.960 103 R CB -0.434 29.853 30.300 -0.021 0.000 0.855 103 R HN 0.386 nan 8.270 nan 0.000 0.432 104 R N 1.019 121.476 120.500 -0.070 0.000 2.105 104 R HA -0.111 4.230 4.340 0.003 0.000 0.239 104 R C 2.092 178.356 176.300 -0.061 0.000 1.135 104 R CA 1.269 57.338 56.100 -0.052 0.000 0.967 104 R CB -0.086 30.194 30.300 -0.033 0.000 0.861 104 R HN 0.067 nan 8.270 nan 0.000 0.442 105 V N 1.224 121.074 119.914 -0.107 0.000 2.358 105 V HA -0.229 3.892 4.120 0.003 0.000 0.246 105 V C 2.357 178.429 176.094 -0.037 0.000 1.047 105 V CA 1.478 63.717 62.300 -0.102 0.000 1.035 105 V CB -0.333 31.374 31.823 -0.194 0.000 0.658 105 V HN 0.313 nan 8.190 nan 0.000 0.452 106 L N -0.927 120.277 121.223 -0.031 0.000 1.994 106 L HA -0.181 4.160 4.340 0.003 0.000 0.208 106 L C 2.544 179.484 176.870 0.116 0.000 1.071 106 L CA 1.191 56.077 54.840 0.076 0.000 0.745 106 L CB -0.705 41.366 42.059 0.020 0.000 0.892 106 L HN 0.273 nan 8.230 nan 0.000 0.431 107 L N 0.167 121.394 121.223 0.006 0.000 1.997 107 L HA -0.313 4.028 4.340 0.003 0.000 0.216 107 L C 2.698 179.607 176.870 0.065 0.000 1.074 107 L CA 2.134 56.976 54.840 0.002 0.000 0.763 107 L CB -1.040 41.001 42.059 -0.030 0.000 0.890 107 L HN 0.467 nan 8.230 nan 0.000 0.434 108 Q N -1.428 118.397 119.800 0.043 0.000 2.170 108 Q HA -0.147 4.194 4.340 0.003 0.000 0.203 108 Q C 2.219 178.260 176.000 0.068 0.000 0.976 108 Q CA 1.463 57.292 55.803 0.043 0.000 0.858 108 Q CB -0.138 28.608 28.738 0.014 0.000 0.907 108 Q HN 0.595 nan 8.270 nan 0.000 0.433 109 A N 0.714 123.591 122.820 0.095 0.000 1.845 109 A HA -0.169 4.153 4.320 0.003 0.000 0.215 109 A C 1.749 179.395 177.584 0.102 0.000 1.195 109 A CA 1.179 53.267 52.037 0.084 0.000 0.616 109 A CB -0.871 18.186 19.000 0.095 0.000 0.832 109 A HN 0.301 nan 8.150 nan 0.000 0.443 110 F N 0.577 120.522 119.950 -0.008 0.000 2.202 110 F HA -0.184 4.344 4.527 0.002 0.000 0.301 110 F C 2.241 178.047 175.800 0.010 0.000 1.082 110 F CA 1.646 59.647 58.000 0.002 0.000 1.313 110 F CB -0.265 38.734 39.000 -0.002 0.000 1.024 110 F HN 0.349 nan 8.300 nan 0.000 0.495 111 D N 0.155 120.665 120.400 0.182 0.000 2.097 111 D HA -0.130 4.512 4.640 0.003 0.000 0.197 111 D C 2.343 178.693 176.300 0.082 0.000 0.984 111 D CA 1.257 55.325 54.000 0.114 0.000 0.826 111 D CB -0.020 40.828 40.800 0.081 0.000 0.973 111 D HN 0.121 nan 8.370 nan 0.000 0.460 112 V N 0.925 120.873 119.914 0.057 0.000 2.392 112 V HA -0.241 3.881 4.120 0.003 0.000 0.249 112 V C 2.788 178.907 176.094 0.042 0.000 1.059 112 V CA 1.162 63.486 62.300 0.040 0.000 1.051 112 V CB -0.489 31.342 31.823 0.013 0.000 0.658 112 V HN 0.103 nan 8.190 nan 0.000 0.455 113 V N -0.239 119.674 119.914 -0.002 0.000 2.295 113 V HA -0.252 3.870 4.120 0.003 0.000 0.246 113 V C 2.461 178.633 176.094 0.130 0.000 1.049 113 V CA 2.208 64.491 62.300 -0.028 0.000 1.024 113 V CB -0.605 31.114 31.823 -0.173 0.000 0.648 113 V HN 0.568 nan 8.190 nan 0.000 0.447 114 E N 0.859 121.132 120.200 0.121 0.000 2.000 114 E HA -0.231 4.121 4.350 0.003 0.000 0.199 114 E C 2.343 179.070 176.600 0.211 0.000 1.011 114 E CA 1.775 58.283 56.400 0.181 0.000 0.836 114 E CB -0.385 29.401 29.700 0.143 0.000 0.778 114 E HN 0.379 nan 8.360 nan 0.000 0.462 115 R N 0.003 120.589 120.500 0.143 0.000 2.119 115 R HA -0.206 4.136 4.340 0.003 0.000 0.246 115 R C 2.674 179.041 176.300 0.112 0.000 1.146 115 R CA 1.897 58.064 56.100 0.111 0.000 0.962 115 R CB -0.645 29.704 30.300 0.081 0.000 0.863 115 R HN 0.385 nan 8.270 nan 0.000 0.442 116 S N 0.105 115.898 115.700 0.156 0.000 2.348 116 S HA -0.208 4.263 4.470 0.003 0.000 0.221 116 S C 1.892 176.621 174.600 0.214 0.000 1.033 116 S CA 1.206 59.516 58.200 0.183 0.000 1.010 116 S CB -0.611 62.733 63.200 0.241 0.000 0.891 116 S HN 0.383 nan 8.310 nan 0.000 0.442 117 F N 2.721 122.804 119.950 0.223 0.000 2.120 117 F HA -0.056 4.473 4.527 0.003 0.000 0.300 117 F C 2.112 177.880 175.800 -0.052 0.000 1.095 117 F CA 1.446 59.523 58.000 0.128 0.000 1.249 117 F CB -0.421 38.728 39.000 0.248 0.000 0.995 117 F HN 0.162 nan 8.300 nan 0.000 0.480 118 L N 0.284 121.457 121.223 -0.083 0.000 2.079 118 L HA -0.201 4.141 4.340 0.003 0.000 0.210 118 L C 2.374 179.034 176.870 -0.350 0.000 1.081 118 L CA 1.736 56.384 54.840 -0.320 0.000 0.752 118 L CB -1.387 40.553 42.059 -0.199 0.000 0.896 118 L HN 0.245 nan 8.230 nan 0.000 0.433 119 E N -0.828 119.254 120.200 -0.197 0.000 2.204 119 E HA -0.140 4.212 4.350 0.003 0.000 0.194 119 E C 2.252 178.728 176.600 -0.205 0.000 0.989 119 E CA 1.037 57.344 56.400 -0.155 0.000 0.824 119 E CB -0.206 29.453 29.700 -0.069 0.000 0.756 119 E HN 0.346 nan 8.360 nan 0.000 0.477 120 S N 0.985 116.504 115.700 -0.301 0.000 2.343 120 S HA -0.099 4.373 4.470 0.003 0.000 0.219 120 S C 1.333 175.713 174.600 -0.367 0.000 1.033 120 S CA 0.393 58.370 58.200 -0.370 0.000 1.014 120 S CB -0.235 62.612 63.200 -0.589 0.000 0.915 120 S HN 0.174 nan 8.310 nan 0.000 0.435 121 I N 2.796 123.068 120.570 -0.496 0.000 2.856 121 I HA 0.051 4.223 4.170 0.003 0.000 0.312 121 I C -0.611 175.401 176.117 -0.174 0.000 1.186 121 I CA 0.462 61.559 61.300 -0.338 0.000 2.036 121 I CB -0.420 37.366 38.000 -0.356 0.000 1.589 121 I HN 0.259 nan 8.210 nan 0.000 0.968 122 D N 3.462 123.773 120.400 -0.148 0.000 3.118 122 D HA 0.196 4.838 4.640 0.003 0.000 0.286 122 D C -0.656 175.595 176.300 -0.080 0.000 1.255 122 D CA -0.268 53.678 54.000 -0.090 0.000 0.748 122 D CB 0.807 41.554 40.800 -0.088 0.000 1.332 122 D HN 0.276 nan 8.370 nan 0.000 0.575 153 E N 0.080 120.275 120.200 -0.010 0.000 2.527 153 E HA -0.086 4.265 4.350 0.003 0.000 0.204 153 E C 1.345 177.938 176.600 -0.011 0.000 1.132 153 E CA 0.242 56.636 56.400 -0.009 0.000 0.905 153 E CB 0.165 29.860 29.700 -0.008 0.000 0.875 153 E HN 0.450 nan 8.360 nan 0.000 0.548 154 R N 0.313 120.805 120.500 -0.014 0.000 2.066 154 R HA 0.013 4.355 4.340 0.003 0.000 0.224 154 R C 2.292 178.580 176.300 -0.019 0.000 1.122 154 R CA 0.401 56.490 56.100 -0.018 0.000 0.974 154 R CB -0.304 29.983 30.300 -0.020 0.000 0.871 154 R HN 0.179 nan 8.270 nan 0.000 0.435 155 L N 1.811 123.024 121.223 -0.017 0.000 2.261 155 L HA -0.156 4.186 4.340 0.003 0.000 0.216 155 L C 1.162 178.025 176.870 -0.013 0.000 1.114 155 L CA 1.845 56.674 54.840 -0.018 0.000 0.777 155 L CB -0.327 41.722 42.059 -0.015 0.000 0.910 155 L HN -0.017 nan 8.230 nan 0.000 0.440 156 K N -0.043 120.352 120.400 -0.009 0.000 2.026 156 K HA -0.115 4.207 4.320 0.003 0.000 0.208 156 K C 2.149 178.747 176.600 -0.003 0.000 1.048 156 K CA 1.998 58.283 56.287 -0.004 0.000 0.929 156 K CB -0.997 31.502 32.500 -0.003 0.000 0.713 156 K HN 0.575 nan 8.250 nan 0.000 0.439 157 T N -0.666 113.883 114.554 -0.009 0.000 2.770 157 T HA -0.066 4.285 4.350 0.003 0.000 0.263 157 T C 1.862 176.555 174.700 -0.012 0.000 1.039 157 T CA 0.711 62.806 62.100 -0.010 0.000 1.142 157 T CB -0.508 68.349 68.868 -0.017 0.000 0.868 157 T HN -0.083 nan 8.240 nan 0.000 0.435 158 L N 1.718 122.928 121.223 -0.021 0.000 1.965 158 L HA -0.141 4.200 4.340 0.003 0.000 0.226 158 L C 2.859 179.716 176.870 -0.020 0.000 1.083 158 L CA 2.245 57.066 54.840 -0.031 0.000 0.790 158 L CB -1.017 41.017 42.059 -0.043 0.000 0.898 158 L HN 0.373 nan 8.230 nan 0.000 0.439 159 E N -1.271 118.921 120.200 -0.013 0.000 2.339 159 E HA -0.289 4.062 4.350 0.003 0.000 0.201 159 E C 2.195 178.809 176.600 0.024 0.000 1.015 159 E CA 1.042 57.443 56.400 0.002 0.000 0.841 159 E CB -0.111 29.592 29.700 0.005 0.000 0.754 159 E HN 0.328 nan 8.360 nan 0.000 0.508 160 R N 1.092 121.606 120.500 0.023 0.000 2.054 160 R HA -0.128 4.214 4.340 0.003 0.000 0.223 160 R C 2.313 178.646 176.300 0.054 0.000 1.176 160 R CA 1.531 57.655 56.100 0.040 0.000 0.934 160 R CB -0.122 30.193 30.300 0.026 0.000 0.828 160 R HN 0.171 nan 8.270 nan 0.000 0.441 161 E N 0.516 120.738 120.200 0.036 0.000 2.209 161 E HA -0.196 4.156 4.350 0.003 0.000 0.196 161 E C 1.788 178.438 176.600 0.083 0.000 0.993 161 E CA 1.042 57.471 56.400 0.049 0.000 0.819 161 E CB -0.220 29.479 29.700 -0.003 0.000 0.745 161 E HN 0.347 nan 8.360 nan 0.000 0.477 162 I N 1.195 121.798 120.570 0.055 0.000 2.830 162 I HA -0.067 4.105 4.170 0.003 0.000 0.263 162 I C 1.295 177.494 176.117 0.136 0.000 1.230 162 I CA 0.797 62.137 61.300 0.067 0.000 1.480 162 I CB -0.348 37.624 38.000 -0.046 0.000 1.095 162 I HN 0.060 nan 8.210 nan 0.000 0.455 163 S N -0.155 115.628 115.700 0.138 0.000 2.629 163 S HA 0.278 4.749 4.470 0.003 0.000 0.236 163 S C 1.026 175.777 174.600 0.252 0.000 1.010 163 S CA -0.297 58.018 58.200 0.191 0.000 0.981 163 S CB 0.668 63.955 63.200 0.145 0.000 0.919 163 S HN 0.440 nan 8.310 nan 0.000 0.514 164 G N 0.628 109.537 108.800 0.181 0.000 2.467 164 G HA2 0.593 4.555 3.960 0.003 0.000 0.257 164 G HA3 0.593 4.555 3.960 0.003 0.000 0.257 164 G C 0.034 174.907 174.900 -0.045 0.000 1.227 164 G CA 0.051 45.197 45.100 0.075 0.000 0.835 164 G HN 0.425 nan 8.290 nan 0.000 0.556 165 G N -1.157 107.277 108.800 -0.611 0.000 2.554 165 G HA2 0.881 4.843 3.960 0.003 0.000 0.306 165 G HA3 0.881 4.843 3.960 0.003 0.000 0.306 165 G C -1.237 173.009 174.900 -1.091 0.000 1.320 165 G CA 0.223 44.850 45.100 -0.788 0.000 0.800 165 G HN 1.816 nan 8.290 nan 0.000 0.481 166 A N -0.950 121.547 122.820 -0.538 0.000 2.597 166 A HA 0.777 5.099 4.320 0.003 0.000 0.292 166 A C -1.081 176.552 177.584 0.081 0.000 1.057 166 A CA -0.536 51.387 52.037 -0.191 0.000 0.674 166 A CB 1.085 20.013 19.000 -0.121 0.000 1.278 166 A HN 0.848 nan 8.150 nan 0.000 0.416 167 M N 0.363 120.054 119.600 0.152 0.000 2.602 167 M HA 0.781 5.262 4.480 0.003 0.000 0.312 167 M C -0.130 176.222 176.300 0.087 0.000 1.181 167 M CA -0.524 54.866 55.300 0.151 0.000 0.910 167 M CB 2.372 35.077 32.600 0.174 0.000 1.723 167 M HN 1.305 nan 8.290 nan 0.000 0.459 168 A N 1.304 124.144 122.820 0.033 0.000 2.572 168 A HA 0.879 5.201 4.320 0.003 0.000 0.295 168 A C -1.608 175.926 177.584 -0.083 0.000 1.072 168 A CA -0.695 51.232 52.037 -0.183 0.000 0.691 168 A CB 1.773 20.468 19.000 -0.507 0.000 1.291 168 A HN 0.572 nan 8.150 nan 0.000 0.404 169 V N 1.033 120.841 119.914 -0.178 0.000 2.531 169 V HA 0.621 4.742 4.120 0.003 0.000 0.301 169 V C -0.703 175.358 176.094 -0.054 0.000 1.034 169 V CA -0.535 61.745 62.300 -0.032 0.000 0.865 169 V CB 1.563 33.392 31.823 0.010 0.000 0.995 169 V HN 0.759 nan 8.190 nan 0.000 0.424 170 V N 3.280 123.242 119.914 0.081 0.000 2.656 170 V HA 0.891 5.013 4.120 0.003 0.000 0.307 170 V C 0.116 176.323 176.094 0.188 0.000 1.051 170 V CA -0.523 61.860 62.300 0.138 0.000 0.893 170 V CB 1.944 33.921 31.823 0.256 0.000 0.999 170 V HN 1.021 nan 8.190 nan 0.000 0.426 171 A N 4.084 127.042 122.820 0.231 0.000 2.342 171 A HA 0.922 5.243 4.320 0.003 0.000 0.323 171 A C -1.058 176.722 177.584 0.327 0.000 1.125 171 A CA -0.588 51.617 52.037 0.279 0.000 0.785 171 A CB 1.782 20.957 19.000 0.292 0.000 1.221 171 A HN 0.674 nan 8.150 nan 0.000 0.463 172 V N 3.288 123.402 119.914 0.334 0.000 2.735 172 V HA 0.472 4.594 4.120 0.003 0.000 0.310 172 V C -1.030 175.298 176.094 0.391 0.000 1.061 172 V CA -0.668 61.824 62.300 0.319 0.000 0.913 172 V CB 1.866 33.828 31.823 0.232 0.000 1.005 172 V HN 0.794 nan 8.190 nan 0.000 0.428 173 L N 5.578 127.031 121.223 0.384 0.000 2.346 173 L HA 0.690 5.032 4.340 0.003 0.000 0.276 173 L C -0.810 176.252 176.870 0.321 0.000 1.006 173 L CA -0.309 54.773 54.840 0.403 0.000 0.817 173 L CB 1.578 43.967 42.059 0.550 0.000 1.272 173 L HN 0.576 nan 8.230 nan 0.000 0.421 174 L N 4.536 125.932 121.223 0.288 0.000 2.628 174 L HA 0.288 4.630 4.340 0.003 0.000 0.258 174 L C -0.472 176.508 176.870 0.182 0.000 1.027 174 L CA -0.427 54.542 54.840 0.215 0.000 0.910 174 L CB 0.877 43.063 42.059 0.211 0.000 1.157 174 L HN 0.706 nan 8.230 nan 0.000 0.452 175 N N 2.271 121.060 118.700 0.148 0.000 2.753 175 N HA -0.188 4.554 4.740 0.003 0.000 0.252 175 N C 0.138 175.692 175.510 0.073 0.000 1.071 175 N CA 0.503 53.616 53.050 0.105 0.000 0.690 175 N CB -0.810 37.730 38.487 0.089 0.000 0.906 175 N HN 0.735 nan 8.380 nan 0.000 0.552 176 N N -2.132 116.607 118.700 0.065 0.000 2.713 176 N HA -0.213 4.528 4.740 0.003 0.000 0.251 176 N C -0.807 174.671 175.510 -0.053 0.000 1.117 176 N CA 1.464 54.500 53.050 -0.024 0.000 0.770 176 N CB -0.472 37.989 38.487 -0.044 0.000 1.137 176 N HN 0.600 nan 8.380 nan 0.000 0.566 177 K N 0.633 121.039 120.400 0.009 0.000 2.274 177 K HA 0.498 4.820 4.320 0.003 0.000 0.262 177 K C -0.092 176.477 176.600 -0.053 0.000 0.961 177 K CA -0.354 55.897 56.287 -0.060 0.000 0.833 177 K CB 2.181 34.680 32.500 -0.001 0.000 1.102 177 K HN 0.063 nan 8.250 nan 0.000 0.436 178 L N 4.206 125.324 121.223 -0.176 0.000 2.309 178 L HA 0.496 4.838 4.340 0.003 0.000 0.282 178 L C -1.368 175.343 176.870 -0.265 0.000 1.036 178 L CA -0.795 54.005 54.840 -0.067 0.000 0.806 178 L CB 0.658 42.708 42.059 -0.015 0.000 1.220 178 L HN 0.633 nan 8.230 nan 0.000 0.429 179 Y N 2.863 123.229 120.300 0.110 0.000 2.425 179 Y HA 0.510 5.062 4.550 0.003 0.000 0.344 179 Y C -0.343 175.629 175.900 0.120 0.000 0.969 179 Y CA -0.728 57.432 58.100 0.101 0.000 1.052 179 Y CB 2.303 40.814 38.460 0.084 0.000 1.215 179 Y HN 0.129 nan 8.280 nan 0.000 0.451 180 V N 3.047 123.118 119.914 0.262 0.000 2.443 180 V HA 0.768 4.890 4.120 0.003 0.000 0.293 180 V C -0.442 175.774 176.094 0.202 0.000 1.021 180 V CA -0.874 61.557 62.300 0.218 0.000 0.848 180 V CB 1.356 33.281 31.823 0.170 0.000 0.998 180 V HN 0.867 nan 8.190 nan 0.000 0.424 181 A N 4.459 127.355 122.820 0.127 0.000 2.305 181 A HA 0.809 5.131 4.320 0.003 0.000 0.322 181 A C -0.320 177.266 177.584 0.003 0.000 1.187 181 A CA -0.546 51.469 52.037 -0.036 0.000 0.825 181 A CB 0.880 19.779 19.000 -0.168 0.000 1.164 181 A HN 0.733 nan 8.150 nan 0.000 0.498 182 N N 1.565 120.248 118.700 -0.028 0.000 2.336 182 N HA 0.508 5.250 4.740 0.003 0.000 0.290 182 N C -2.128 173.450 175.510 0.114 0.000 1.058 182 N CA -0.218 52.886 53.050 0.091 0.000 0.865 182 N CB 2.203 40.799 38.487 0.182 0.000 1.581 182 N HN 0.309 nan 8.380 nan 0.000 0.480 183 V N 2.350 122.350 119.914 0.144 0.000 2.439 183 V HA 0.760 4.882 4.120 0.003 0.000 0.277 183 V C 0.664 176.868 176.094 0.184 0.000 1.008 183 V CA 0.007 62.372 62.300 0.109 0.000 0.846 183 V CB 0.376 32.268 31.823 0.115 0.000 1.031 183 V HN 1.034 nan 8.190 nan 0.000 0.441 184 G N 3.850 112.846 108.800 0.326 0.000 2.265 184 G HA2 0.055 4.017 3.960 0.003 0.000 0.246 184 G HA3 0.055 4.017 3.960 0.003 0.000 0.246 184 G C 0.284 175.331 174.900 0.245 0.000 1.299 184 G CA 0.254 45.507 45.100 0.255 0.000 1.117 184 G HN 1.116 nan 8.290 nan 0.000 0.485 185 T N -1.345 113.314 114.554 0.176 0.000 3.174 185 T HA 0.391 4.743 4.350 0.003 0.000 0.269 185 T C 0.426 175.263 174.700 0.228 0.000 1.017 185 T CA 0.287 62.492 62.100 0.174 0.000 0.899 185 T CB -0.085 68.888 68.868 0.175 0.000 1.077 185 T HN 0.460 nan 8.240 nan 0.000 0.552 186 N N 2.003 120.807 118.700 0.173 0.000 2.530 186 N HA 0.441 5.183 4.740 0.003 0.000 0.277 186 N C -0.170 175.427 175.510 0.145 0.000 1.168 186 N CA -0.359 52.798 53.050 0.179 0.000 0.979 186 N CB 0.750 39.299 38.487 0.102 0.000 1.141 186 N HN 0.301 nan 8.380 nan 0.000 0.459 187 R N 0.568 121.161 120.500 0.155 0.000 2.668 187 R HA 0.795 5.136 4.340 0.003 0.000 0.279 187 R C -0.979 175.327 176.300 0.010 0.000 0.976 187 R CA -0.948 55.166 56.100 0.022 0.000 0.978 187 R CB 1.490 31.739 30.300 -0.085 0.000 1.133 187 R HN 0.573 nan 8.270 nan 0.000 0.484 188 A N 3.701 126.501 122.820 -0.033 0.000 2.353 188 A HA 0.540 4.861 4.320 0.003 0.000 0.299 188 A C -1.020 176.527 177.584 -0.061 0.000 1.089 188 A CA -0.694 51.326 52.037 -0.027 0.000 0.736 188 A CB 0.752 19.745 19.000 -0.011 0.000 1.195 188 A HN 0.541 nan 8.150 nan 0.000 0.447 189 L N 2.404 123.597 121.223 -0.050 0.000 2.346 189 L HA 0.632 4.974 4.340 0.003 0.000 0.274 189 L C -0.598 176.227 176.870 -0.075 0.000 1.007 189 L CA -0.664 54.131 54.840 -0.075 0.000 0.818 189 L CB 1.902 43.918 42.059 -0.072 0.000 1.284 189 L HN 0.620 nan 8.230 nan 0.000 0.424 190 L N 1.986 123.146 121.223 -0.106 0.000 2.322 190 L HA 0.528 4.870 4.340 0.003 0.000 0.281 190 L C -1.191 175.545 176.870 -0.223 0.000 1.014 190 L CA -0.357 54.415 54.840 -0.114 0.000 0.815 190 L CB 1.672 43.684 42.059 -0.079 0.000 1.247 190 L HN 0.748 nan 8.230 nan 0.000 0.421 191 C N 4.272 123.338 119.300 -0.389 0.000 2.335 191 C HA 0.392 4.854 4.460 0.003 0.000 0.318 191 C C -0.024 174.651 174.990 -0.525 0.000 1.150 191 C CA -1.185 57.484 59.018 -0.581 0.000 1.466 191 C CB 0.500 27.575 27.740 -1.109 0.000 2.024 191 C HN 0.693 nan 8.230 nan 0.000 0.429 192 K N 1.190 121.410 120.400 -0.299 0.000 2.143 192 K HA 0.409 4.731 4.320 0.003 0.000 0.272 192 K C 0.189 176.694 176.600 -0.159 0.000 1.001 192 K CA 0.024 56.196 56.287 -0.192 0.000 0.915 192 K CB 1.141 33.566 32.500 -0.125 0.000 1.047 192 K HN 0.539 nan 8.250 nan 0.000 0.458 193 S N 1.789 117.444 115.700 -0.076 0.000 2.416 193 S HA 0.127 4.599 4.470 0.003 0.000 0.287 193 S C -0.411 174.189 174.600 -0.001 0.000 1.139 193 S CA -0.474 57.732 58.200 0.010 0.000 1.058 193 S CB 0.191 63.489 63.200 0.164 0.000 0.967 193 S HN 0.454 nan 8.310 nan 0.000 0.495 194 T N 4.061 118.608 114.554 -0.012 0.000 2.922 194 T HA 0.238 4.590 4.350 0.003 0.000 0.285 194 T C 1.170 175.869 174.700 -0.003 0.000 1.005 194 T CA -0.622 61.469 62.100 -0.015 0.000 1.061 194 T CB 1.391 70.244 68.868 -0.026 0.000 1.007 194 T HN 0.435 nan 8.240 nan 0.000 0.502 195 V N 1.703 121.613 119.914 -0.006 0.000 3.636 195 V HA 0.085 4.207 4.120 0.003 0.000 0.279 195 V C 1.189 177.280 176.094 -0.005 0.000 1.263 195 V CA 0.909 63.206 62.300 -0.004 0.000 1.182 195 V CB -0.595 31.224 31.823 -0.007 0.000 0.955 195 V HN 0.900 nan 8.190 nan 0.000 0.443 196 D N 0.072 120.469 120.400 -0.006 0.000 2.636 196 D HA 0.382 5.024 4.640 0.003 0.000 0.270 196 D C 0.543 176.840 176.300 -0.006 0.000 1.430 196 D CA 0.934 54.930 54.000 -0.007 0.000 0.796 196 D CB 1.311 42.104 40.800 -0.011 0.000 1.117 196 D HN 0.413 nan 8.370 nan 0.000 0.480 197 G N 0.578 109.378 108.800 -0.001 0.000 2.315 197 G HA2 0.092 4.053 3.960 0.003 0.000 0.296 197 G HA3 0.092 4.053 3.960 0.003 0.000 0.296 197 G C -2.071 172.827 174.900 -0.003 0.000 1.289 197 G CA -0.744 44.356 45.100 0.001 0.000 0.996 197 G HN 0.112 nan 8.290 nan 0.000 0.487 198 L N 0.821 122.037 121.223 -0.012 0.000 2.298 198 L HA 0.674 5.016 4.340 0.003 0.000 0.284 198 L C 0.417 177.240 176.870 -0.078 0.000 1.013 198 L CA -0.503 54.310 54.840 -0.044 0.000 0.824 198 L CB 1.459 43.497 42.059 -0.034 0.000 1.221 198 L HN 0.719 nan 8.230 nan 0.000 0.418 199 Q N 3.191 122.929 119.800 -0.103 0.000 2.304 199 Q HA 0.529 4.870 4.340 0.003 0.000 0.260 199 Q C -1.404 174.508 176.000 -0.147 0.000 0.965 199 Q CA -0.297 55.441 55.803 -0.108 0.000 0.898 199 Q CB 1.099 29.777 28.738 -0.100 0.000 1.196 199 Q HN 0.599 nan 8.270 nan 0.000 0.402 200 V N 3.310 123.151 119.914 -0.122 0.000 2.483 200 V HA 0.487 4.609 4.120 0.003 0.000 0.297 200 V C -0.512 175.513 176.094 -0.115 0.000 1.027 200 V CA -0.760 61.460 62.300 -0.134 0.000 0.855 200 V CB 1.756 33.513 31.823 -0.110 0.000 0.995 200 V HN 0.926 nan 8.190 nan 0.000 0.424 201 T N 1.168 115.647 114.554 -0.125 0.000 2.928 201 T HA 0.507 4.858 4.350 0.003 0.000 0.296 201 T C -0.781 173.843 174.700 -0.126 0.000 1.000 201 T CA -0.656 61.374 62.100 -0.116 0.000 0.989 201 T CB 1.802 70.604 68.868 -0.110 0.000 1.005 201 T HN 0.619 nan 8.240 nan 0.000 0.442 202 Q N 2.775 122.495 119.800 -0.133 0.000 2.295 202 Q HA 0.332 4.673 4.340 0.003 0.000 0.259 202 Q C 0.456 176.346 176.000 -0.184 0.000 0.976 202 Q CA -0.578 55.135 55.803 -0.150 0.000 0.923 202 Q CB 0.631 29.272 28.738 -0.162 0.000 1.185 202 Q HN 0.791 nan 8.270 nan 0.000 0.410 203 L N 2.923 124.028 121.223 -0.197 0.000 2.240 203 L HA -0.009 4.333 4.340 0.003 0.000 0.211 203 L C 0.790 177.330 176.870 -0.550 0.000 1.106 203 L CA 0.550 55.216 54.840 -0.291 0.000 0.793 203 L CB -0.481 41.460 42.059 -0.198 0.000 0.927 203 L HN 0.672 nan 8.230 nan 0.000 0.446 204 N N -1.289 117.182 118.700 -0.382 0.000 2.592 204 N HA 0.522 5.263 4.740 0.003 0.000 0.292 204 N C -0.901 174.472 175.510 -0.228 0.000 1.260 204 N CA -0.788 52.046 53.050 -0.361 0.000 0.910 204 N CB 1.576 39.996 38.487 -0.112 0.000 1.257 204 N HN -0.269 nan 8.380 nan 0.000 0.569 205 V N 0.049 119.871 119.914 -0.153 0.000 2.604 205 V HA 0.292 4.413 4.120 0.003 0.000 0.305 205 V C -0.906 174.994 176.094 -0.324 0.000 1.043 205 V CA -0.986 61.192 62.300 -0.203 0.000 0.888 205 V CB 1.584 33.312 31.823 -0.158 0.000 0.995 205 V HN 0.687 nan 8.190 nan 0.000 0.429 206 D N 2.843 123.108 120.400 -0.225 0.000 2.339 206 D HA 0.132 4.774 4.640 0.003 0.000 0.256 206 D C 0.137 176.331 176.300 -0.177 0.000 1.214 206 D CA -0.058 53.845 54.000 -0.161 0.000 0.877 206 D CB 0.533 41.292 40.800 -0.069 0.000 1.111 206 D HN 0.501 nan 8.370 nan 0.000 0.478 207 H N 2.096 121.193 119.070 0.043 0.000 2.970 207 H HA 0.099 4.657 4.556 0.003 0.000 0.226 207 H C 0.869 176.218 175.328 0.035 0.000 1.909 207 H CA 0.056 56.127 56.048 0.038 0.000 1.388 207 H CB -0.460 29.325 29.762 0.039 0.000 1.773 207 H HN 0.333 nan 8.280 nan 0.000 0.559 208 T N -2.812 111.801 114.554 0.099 0.000 2.870 208 T HA 0.152 4.504 4.350 0.003 0.000 0.277 208 T C 1.582 176.318 174.700 0.060 0.000 1.000 208 T CA -0.446 61.698 62.100 0.072 0.000 0.982 208 T CB 1.280 70.178 68.868 0.051 0.000 1.249 208 T HN 0.244 nan 8.240 nan 0.000 0.589 209 T N -2.273 112.307 114.554 0.044 0.000 3.160 209 T HA 0.144 4.495 4.350 0.003 0.000 0.257 209 T C 1.004 175.724 174.700 0.033 0.000 1.147 209 T CA 0.365 62.487 62.100 0.038 0.000 1.064 209 T CB -0.403 68.483 68.868 0.029 0.000 0.949 209 T HN 0.716 nan 8.240 nan 0.000 0.526 210 E N 1.157 121.374 120.200 0.029 0.000 2.479 210 E HA 0.102 4.454 4.350 0.003 0.000 0.193 210 E C 0.340 176.950 176.600 0.018 0.000 1.049 210 E CA -0.301 56.111 56.400 0.020 0.000 0.870 210 E CB 0.138 29.845 29.700 0.011 0.000 0.944 210 E HN 0.442 nan 8.360 nan 0.000 0.492 211 N N 2.016 120.733 118.700 0.028 0.000 2.415 211 N HA -0.052 4.690 4.740 0.003 0.000 0.246 211 N C 0.863 176.401 175.510 0.047 0.000 1.078 211 N CA 0.155 53.222 53.050 0.029 0.000 0.942 211 N CB 1.167 39.678 38.487 0.040 0.000 1.140 211 N HN 0.001 nan 8.380 nan 0.000 0.501 212 E N 3.528 123.748 120.200 0.033 0.000 2.114 212 E HA -0.243 4.108 4.350 0.003 0.000 0.199 212 E C 0.502 177.150 176.600 0.080 0.000 1.008 212 E CA 1.902 58.327 56.400 0.041 0.000 0.810 212 E CB 0.173 29.877 29.700 0.007 0.000 0.739 212 E HN 0.573 nan 8.360 nan 0.000 0.456 213 D N -0.267 120.178 120.400 0.076 0.000 2.103 213 D HA -0.110 4.532 4.640 0.003 0.000 0.199 213 D C 1.841 178.248 176.300 0.179 0.000 0.978 213 D CA 0.913 54.989 54.000 0.127 0.000 0.829 213 D CB -0.207 40.647 40.800 0.089 0.000 0.981 213 D HN 0.191 nan 8.370 nan 0.000 0.464 214 E N 0.572 120.852 120.200 0.134 0.000 2.118 214 E HA -0.131 4.221 4.350 0.003 0.000 0.195 214 E C 2.206 178.863 176.600 0.096 0.000 0.992 214 E CA 0.264 56.738 56.400 0.123 0.000 0.804 214 E CB -0.227 29.551 29.700 0.130 0.000 0.741 214 E HN 0.165 nan 8.360 nan 0.000 0.458 215 L N 0.128 121.413 121.223 0.103 0.000 1.994 215 L HA -0.137 4.205 4.340 0.003 0.000 0.208 215 L C 2.293 179.227 176.870 0.107 0.000 1.071 215 L CA 1.378 56.269 54.840 0.086 0.000 0.745 215 L CB -1.132 40.978 42.059 0.084 0.000 0.892 215 L HN 0.131 nan 8.230 nan 0.000 0.431 216 F N 0.571 120.526 119.950 0.008 0.000 2.126 216 F HA -0.271 4.258 4.527 0.003 0.000 0.299 216 F C 2.770 178.571 175.800 0.001 0.000 1.096 216 F CA 1.971 59.974 58.000 0.004 0.000 1.255 216 F CB -0.346 38.656 39.000 0.004 0.000 0.997 216 F HN 0.071 nan 8.300 nan 0.000 0.479 217 R N 0.543 120.996 120.500 -0.079 0.000 2.081 217 R HA -0.150 4.191 4.340 0.003 0.000 0.235 217 R C 2.190 178.363 176.300 -0.212 0.000 1.131 217 R CA 1.987 57.967 56.100 -0.200 0.000 0.960 217 R CB -0.524 29.759 30.300 -0.029 0.000 0.856 217 R HN 0.472 nan 8.270 nan 0.000 0.436 218 L N 0.150 121.302 121.223 -0.119 0.000 2.217 218 L HA -0.076 4.266 4.340 0.003 0.000 0.211 218 L C 2.590 179.388 176.870 -0.120 0.000 1.107 218 L CA 0.950 55.730 54.840 -0.101 0.000 0.783 218 L CB -0.330 41.700 42.059 -0.048 0.000 0.919 218 L HN 0.285 nan 8.230 nan 0.000 0.442 219 S N -0.528 115.080 115.700 -0.152 0.000 2.357 219 S HA -0.160 4.311 4.470 0.003 0.000 0.221 219 S C 1.961 176.439 174.600 -0.202 0.000 1.031 219 S CA 0.924 59.042 58.200 -0.137 0.000 0.982 219 S CB 0.012 63.158 63.200 -0.090 0.000 0.853 219 S HN 0.374 nan 8.310 nan 0.000 0.458 220 Q N 0.661 120.234 119.800 -0.377 0.000 2.364 220 Q HA 0.060 4.402 4.340 0.003 0.000 0.209 220 Q C 1.948 177.833 176.000 -0.190 0.000 0.977 220 Q CA 0.686 56.289 55.803 -0.333 0.000 0.885 220 Q CB -0.460 27.973 28.738 -0.508 0.000 0.941 220 Q HN 0.544 nan 8.270 nan 0.000 0.464 221 L N -1.178 119.945 121.223 -0.167 0.000 2.478 221 L HA 0.019 4.360 4.340 0.003 0.000 0.223 221 L C 1.164 177.992 176.870 -0.069 0.000 1.140 221 L CA 0.729 55.503 54.840 -0.110 0.000 0.842 221 L CB 0.021 42.012 42.059 -0.114 0.000 0.953 221 L HN 0.402 nan 8.230 nan 0.000 0.452 222 G N -0.657 108.101 108.800 -0.069 0.000 2.184 222 G HA2 -0.197 3.765 3.960 0.003 0.000 0.206 222 G HA3 -0.197 3.765 3.960 0.003 0.000 0.206 222 G C 0.151 175.038 174.900 -0.022 0.000 0.995 222 G CA -0.373 44.705 45.100 -0.037 0.000 0.651 222 G HN 0.140 nan 8.290 nan 0.000 0.511 223 L N 0.446 121.651 121.223 -0.029 0.000 2.469 223 L HA 0.571 4.912 4.340 0.003 0.000 0.253 223 L C 0.321 177.187 176.870 -0.008 0.000 1.143 223 L CA -0.905 53.928 54.840 -0.011 0.000 0.804 223 L CB 0.555 42.606 42.059 -0.012 0.000 1.214 223 L HN 0.112 nan 8.230 nan 0.000 0.476 224 D N -0.244 120.158 120.400 0.003 0.000 2.232 224 D HA 0.292 4.934 4.640 0.003 0.000 0.242 224 D C 0.339 176.647 176.300 0.013 0.000 1.093 224 D CA -0.074 53.932 54.000 0.009 0.000 0.845 224 D CB 2.082 42.890 40.800 0.013 0.000 1.124 224 D HN 0.580 nan 8.370 nan 0.000 0.467 225 A N 4.225 127.057 122.820 0.019 0.000 1.821 225 A HA -0.037 4.284 4.320 0.003 0.000 0.215 225 A C 2.034 179.633 177.584 0.026 0.000 1.216 225 A CA 1.911 53.965 52.037 0.028 0.000 0.615 225 A CB -1.434 17.592 19.000 0.043 0.000 0.862 225 A HN 0.691 nan 8.150 nan 0.000 0.450 226 G N -0.397 108.419 108.800 0.026 0.000 2.679 226 G HA2 -0.425 3.537 3.960 0.003 0.000 0.222 226 G HA3 -0.425 3.537 3.960 0.003 0.000 0.222 226 G C 1.688 176.600 174.900 0.020 0.000 1.164 226 G CA 1.874 46.987 45.100 0.023 0.000 0.769 226 G HN 0.631 nan 8.290 nan 0.000 0.610 227 K N -0.090 120.321 120.400 0.019 0.000 2.057 227 K HA 0.064 4.386 4.320 0.003 0.000 0.207 227 K C 2.588 179.199 176.600 0.018 0.000 1.049 227 K CA 1.073 57.371 56.287 0.018 0.000 0.931 227 K CB -0.233 32.277 32.500 0.017 0.000 0.714 227 K HN 0.426 nan 8.250 nan 0.000 0.440 228 I N 0.942 121.523 120.570 0.018 0.000 2.202 228 I HA -0.261 3.911 4.170 0.003 0.000 0.242 228 I C 2.528 178.657 176.117 0.020 0.000 1.091 228 I CA 1.137 62.448 61.300 0.018 0.000 1.368 228 I CB -0.248 37.761 38.000 0.016 0.000 1.058 228 I HN 0.226 nan 8.210 nan 0.000 0.410 229 K N 0.912 121.326 120.400 0.022 0.000 2.209 229 K HA -0.266 4.056 4.320 0.003 0.000 0.204 229 K C 2.143 178.756 176.600 0.020 0.000 1.048 229 K CA 1.471 57.772 56.287 0.023 0.000 0.940 229 K CB -0.040 32.475 32.500 0.025 0.000 0.729 229 K HN 0.358 nan 8.250 nan 0.000 0.451 230 Q N 0.379 120.190 119.800 0.019 0.000 2.016 230 Q HA -0.134 4.207 4.340 0.003 0.000 0.200 230 Q C 1.880 177.891 176.000 0.019 0.000 0.978 230 Q CA 1.807 57.621 55.803 0.019 0.000 0.833 230 Q CB 0.097 28.846 28.738 0.018 0.000 0.895 230 Q HN 0.174 nan 8.270 nan 0.000 0.427 231 V N 0.051 119.976 119.914 0.018 0.000 2.427 231 V HA -0.083 4.039 4.120 0.003 0.000 0.248 231 V C 1.822 177.926 176.094 0.016 0.000 1.051 231 V CA 1.425 63.736 62.300 0.017 0.000 1.048 231 V CB -1.085 30.748 31.823 0.017 0.000 0.666 231 V HN 0.755 nan 8.190 nan 0.000 0.456 232 G N 0.165 108.975 108.800 0.017 0.000 2.196 232 G HA2 -0.303 3.659 3.960 0.003 0.000 0.268 232 G HA3 -0.303 3.659 3.960 0.003 0.000 0.268 232 G C 0.122 175.029 174.900 0.012 0.000 0.975 232 G CA 0.815 45.924 45.100 0.016 0.000 0.648 232 G HN 0.507 nan 8.290 nan 0.000 0.538 233 I N 0.000 120.576 120.570 0.010 0.000 2.686 233 I HA 0.529 4.701 4.170 0.003 0.000 0.295 233 I C -0.461 175.658 176.117 0.002 0.000 1.114 233 I CA -1.021 60.280 61.300 0.002 0.000 1.038 233 I CB 2.233 40.232 38.000 -0.002 0.000 1.238 233 I HN -0.072 nan 8.210 nan 0.000 0.420 234 I N 4.943 125.510 120.570 -0.005 0.000 2.517 234 I HA 0.248 4.419 4.170 0.003 0.000 0.280 234 I C -0.516 175.595 176.117 -0.010 0.000 1.061 234 I CA -0.466 60.835 61.300 0.002 0.000 1.091 234 I CB 1.598 39.603 38.000 0.008 0.000 1.205 234 I HN 0.717 nan 8.210 nan 0.000 0.459 235 C N 5.359 124.658 119.300 -0.002 0.000 4.236 235 C HA -0.129 4.332 4.460 0.003 0.000 0.311 235 C C 1.755 176.718 174.990 -0.045 0.000 1.225 235 C CA 0.627 59.640 59.018 -0.007 0.000 2.165 235 C CB -2.059 25.688 27.740 0.010 0.000 1.316 235 C HN 1.290 nan 8.230 nan 0.000 0.670 236 G N 0.073 108.850 108.800 -0.038 0.000 2.413 236 G HA2 -0.312 3.650 3.960 0.003 0.000 0.259 236 G HA3 -0.312 3.650 3.960 0.003 0.000 0.259 236 G C 0.140 174.983 174.900 -0.095 0.000 1.003 236 G CA 1.267 46.332 45.100 -0.057 0.000 0.629 236 G HN 0.786 nan 8.290 nan 0.000 0.548 237 Q N -0.062 119.661 119.800 -0.127 0.000 2.205 237 Q HA 0.586 4.927 4.340 0.003 0.000 0.249 237 Q C 0.887 176.844 176.000 -0.072 0.000 0.948 237 Q CA -0.129 55.583 55.803 -0.153 0.000 0.895 237 Q CB 1.388 29.971 28.738 -0.258 0.000 1.249 237 Q HN 0.470 nan 8.270 nan 0.000 0.458 238 E N -0.522 119.648 120.200 -0.050 0.000 2.447 238 E HA 0.034 4.386 4.350 0.003 0.000 0.204 238 E C 0.127 176.735 176.600 0.013 0.000 0.977 238 E CA 0.067 56.462 56.400 -0.009 0.000 0.950 238 E CB 0.267 29.969 29.700 0.002 0.000 0.975 238 E HN 0.514 nan 8.360 nan 0.000 0.496 239 S N 0.502 116.207 115.700 0.009 0.000 2.564 239 S HA 0.147 4.618 4.470 0.003 0.000 0.278 239 S C 1.032 175.658 174.600 0.044 0.000 1.333 239 S CA 0.031 58.262 58.200 0.053 0.000 1.048 239 S CB 1.055 64.293 63.200 0.064 0.000 0.900 239 S HN 0.229 nan 8.310 nan 0.000 0.505 240 T N -0.086 114.510 114.554 0.070 0.000 3.069 240 T HA 0.337 4.689 4.350 0.003 0.000 0.252 240 T C 0.362 175.060 174.700 -0.003 0.000 1.053 240 T CA -0.507 61.614 62.100 0.036 0.000 0.964 240 T CB -0.350 68.548 68.868 0.051 0.000 1.005 240 T HN 0.708 nan 8.240 nan 0.000 0.532 241 R N 1.188 121.686 120.500 -0.003 0.000 2.584 241 R HA 0.670 5.012 4.340 0.003 0.000 0.276 241 R C -1.100 175.219 176.300 0.031 0.000 1.046 241 R CA -0.894 55.173 56.100 -0.055 0.000 0.906 241 R CB 2.231 32.373 30.300 -0.262 0.000 1.215 241 R HN 0.446 nan 8.270 nan 0.000 0.449 242 R N 1.967 122.508 120.500 0.068 0.000 2.709 242 R HA 0.425 4.766 4.340 0.003 0.000 0.270 242 R C -1.295 175.082 176.300 0.128 0.000 1.038 242 R CA -0.909 55.275 56.100 0.140 0.000 0.872 242 R CB 0.899 31.344 30.300 0.242 0.000 1.259 242 R HN 0.388 nan 8.270 nan 0.000 0.473 243 I N 1.749 122.380 120.570 0.102 0.000 2.472 243 I HA 0.444 4.616 4.170 0.003 0.000 0.290 243 I C 1.145 177.244 176.117 -0.029 0.000 1.016 243 I CA 1.087 62.405 61.300 0.031 0.000 1.348 243 I CB 1.310 39.290 38.000 -0.034 0.000 1.417 243 I HN 1.070 nan 8.210 nan 0.000 0.521 244 G N 4.666 113.477 108.800 0.017 0.000 2.509 244 G HA2 -0.306 3.656 3.960 0.003 0.000 0.259 244 G HA3 -0.306 3.656 3.960 0.003 0.000 0.259 244 G C 0.002 175.077 174.900 0.292 0.000 1.169 244 G CA 0.245 45.447 45.100 0.169 0.000 0.953 244 G HN 0.933 nan 8.290 nan 0.000 0.563 245 D N -1.791 118.808 120.400 0.332 0.000 2.848 245 D HA -0.174 4.468 4.640 0.003 0.000 0.245 245 D C 0.603 177.125 176.300 0.371 0.000 1.122 245 D CA 1.583 55.788 54.000 0.342 0.000 0.769 245 D CB -1.439 39.570 40.800 0.348 0.000 1.025 245 D HN 0.956 nan 8.370 nan 0.000 0.423 246 Y N 0.744 121.161 120.300 0.194 0.000 2.151 246 Y HA -0.326 4.226 4.550 0.003 0.000 0.284 246 Y C 2.493 178.477 175.900 0.140 0.000 1.166 246 Y CA 1.780 59.944 58.100 0.107 0.000 1.163 246 Y CB 0.124 38.555 38.460 -0.049 0.000 0.974 246 Y HN 0.260 nan 8.280 nan 0.000 0.511 247 K N -0.367 120.202 120.400 0.282 0.000 1.988 247 K HA -0.277 4.045 4.320 0.003 0.000 0.221 247 K C 1.906 178.651 176.600 0.241 0.000 1.053 247 K CA 2.128 58.513 56.287 0.165 0.000 0.959 247 K CB -0.774 31.796 32.500 0.117 0.000 0.728 247 K HN 0.270 nan 8.250 nan 0.000 0.447 248 V N 0.982 121.049 119.914 0.254 0.000 2.970 248 V HA -0.150 3.971 4.120 0.003 0.000 0.260 248 V C 1.970 178.284 176.094 0.368 0.000 1.100 248 V CA 1.562 64.023 62.300 0.269 0.000 1.122 248 V CB -0.232 31.707 31.823 0.193 0.000 0.721 248 V HN 0.299 nan 8.190 nan 0.000 0.483 249 K N -1.513 119.135 120.400 0.414 0.000 2.167 249 K HA -0.067 4.254 4.320 0.003 0.000 0.203 249 K C 1.650 178.594 176.600 0.573 0.000 1.052 249 K CA 1.565 58.117 56.287 0.442 0.000 0.956 249 K CB -0.041 32.724 32.500 0.440 0.000 0.735 249 K HN 0.584 nan 8.250 nan 0.000 0.451 250 Y N -2.048 118.474 120.300 0.371 0.000 2.535 250 Y HA 0.270 4.821 4.550 0.003 0.000 0.266 250 Y C 1.736 177.675 175.900 0.065 0.000 1.088 250 Y CA 0.356 58.623 58.100 0.278 0.000 1.285 250 Y CB 1.009 39.712 38.460 0.404 0.000 1.166 250 Y HN 0.036 nan 8.280 nan 0.000 0.525 251 G N -1.343 107.591 108.800 0.224 0.000 3.575 251 G HA2 -0.013 3.949 3.960 0.003 0.000 0.273 251 G HA3 -0.013 3.949 3.960 0.003 0.000 0.273 251 G C 0.931 175.821 174.900 -0.016 0.000 1.053 251 G CA -0.058 45.053 45.100 0.018 0.000 0.803 251 G HN 0.488 nan 8.290 nan 0.000 0.528 252 Y N 0.797 121.151 120.300 0.090 0.000 2.241 252 Y HA -0.238 4.314 4.550 0.003 0.000 0.286 252 Y C 2.531 178.455 175.900 0.040 0.000 1.166 252 Y CA 1.484 59.620 58.100 0.060 0.000 1.203 252 Y CB -1.291 37.200 38.460 0.052 0.000 0.977 252 Y HN 0.147 nan 8.280 nan 0.000 0.529 253 T N -3.013 111.285 114.554 -0.427 0.000 2.897 253 T HA -0.177 4.174 4.350 0.003 0.000 0.271 253 T C 0.727 175.378 174.700 -0.081 0.000 1.084 253 T CA 1.422 63.373 62.100 -0.249 0.000 1.123 253 T CB -0.480 68.170 68.868 -0.362 0.000 0.865 253 T HN 0.381 nan 8.240 nan 0.000 0.496 254 D N 0.998 121.363 120.400 -0.058 0.000 2.491 254 D HA 0.348 4.990 4.640 0.003 0.000 0.228 254 D C -0.246 176.062 176.300 0.013 0.000 1.183 254 D CA -0.099 53.889 54.000 -0.020 0.000 0.827 254 D CB -0.060 40.725 40.800 -0.025 0.000 0.989 254 D HN 0.552 nan 8.370 nan 0.000 0.494 255 I N 0.440 121.032 120.570 0.037 0.000 2.439 255 I HA 0.116 4.288 4.170 0.003 0.000 0.283 255 I C 0.973 177.119 176.117 0.048 0.000 1.023 255 I CA -0.663 60.667 61.300 0.049 0.000 1.100 255 I CB 2.186 40.231 38.000 0.075 0.000 1.238 255 I HN -0.337 nan 8.210 nan 0.000 0.445 256 D N 3.961 124.381 120.400 0.033 0.000 2.242 256 D HA -0.220 4.421 4.640 0.003 0.000 0.190 256 D C 1.932 178.253 176.300 0.035 0.000 1.012 256 D CA 1.943 55.960 54.000 0.030 0.000 0.875 256 D CB 0.277 41.090 40.800 0.023 0.000 0.922 256 D HN 0.556 nan 8.370 nan 0.000 0.448 257 L N -0.152 121.094 121.223 0.038 0.000 2.156 257 L HA -0.081 4.261 4.340 0.003 0.000 0.208 257 L C 2.120 179.018 176.870 0.048 0.000 1.095 257 L CA 0.528 55.391 54.840 0.037 0.000 0.770 257 L CB -0.022 42.057 42.059 0.033 0.000 0.914 257 L HN 0.026 nan 8.230 nan 0.000 0.439 258 L N -1.399 119.868 121.223 0.072 0.000 2.667 258 L HA 0.088 4.430 4.340 0.003 0.000 0.232 258 L C 2.323 179.276 176.870 0.138 0.000 1.138 258 L CA -0.021 54.882 54.840 0.106 0.000 0.921 258 L CB -0.119 42.033 42.059 0.155 0.000 1.180 258 L HN 0.203 nan 8.230 nan 0.000 0.487 259 S N 1.431 117.184 115.700 0.089 0.000 2.393 259 S HA -0.268 4.204 4.470 0.003 0.000 0.235 259 S C 1.312 175.959 174.600 0.078 0.000 1.061 259 S CA 1.178 59.419 58.200 0.068 0.000 1.129 259 S CB -0.627 62.597 63.200 0.039 0.000 1.011 259 S HN 0.379 nan 8.310 nan 0.000 0.436 260 A N 1.544 124.403 122.820 0.064 0.000 2.415 260 A HA 0.729 5.050 4.320 0.003 0.000 0.309 260 A C 0.072 177.697 177.584 0.069 0.000 1.356 260 A CA -0.006 52.065 52.037 0.056 0.000 0.998 260 A CB -0.474 18.544 19.000 0.031 0.000 1.145 260 A HN 1.340 nan 8.150 nan 0.000 0.545 261 A N 3.218 126.101 122.820 0.105 0.000 2.500 261 A HA 0.504 4.826 4.320 0.003 0.000 0.288 261 A C 0.357 178.014 177.584 0.123 0.000 1.045 261 A CA -0.613 51.482 52.037 0.097 0.000 0.830 261 A CB 0.578 19.639 19.000 0.102 0.000 1.337 261 A HN 0.708 nan 8.150 nan 0.000 0.400 262 K N 0.593 121.021 120.400 0.047 0.000 2.280 262 K HA 0.049 4.370 4.320 0.003 0.000 0.202 262 K C 0.920 177.547 176.600 0.046 0.000 1.047 262 K CA 1.535 57.847 56.287 0.042 0.000 0.942 262 K CB 0.112 32.614 32.500 0.004 0.000 0.739 262 K HN 0.531 nan 8.250 nan 0.000 0.457 263 S N -0.104 115.594 115.700 -0.005 0.000 2.671 263 S HA 0.238 4.709 4.470 0.003 0.000 0.277 263 S C -1.756 172.637 174.600 -0.344 0.000 1.165 263 S CA -1.161 56.996 58.200 -0.071 0.000 0.822 263 S CB 0.986 64.138 63.200 -0.081 0.000 1.150 263 S HN 0.148 nan 8.310 nan 0.000 0.479 264 K N 2.192 122.333 120.400 -0.431 0.000 2.453 264 K HA 0.192 4.513 4.320 0.003 0.000 0.280 264 K C -1.944 174.371 176.600 -0.475 0.000 1.045 264 K CA -0.933 54.912 56.287 -0.737 0.000 1.059 264 K CB 0.200 32.481 32.500 -0.364 0.000 0.901 264 K HN 0.337 nan 8.250 nan 0.000 0.475 265 P HA -0.099 nan 4.420 nan 0.000 0.218 265 P C 0.060 177.265 177.300 -0.158 0.000 1.152 265 P CA 0.859 63.809 63.100 -0.250 0.000 0.826 265 P CB -0.054 31.530 31.700 -0.193 0.000 0.790 266 I N 0.398 120.880 120.570 -0.145 0.000 2.337 266 I HA 0.356 4.528 4.170 0.003 0.000 0.285 266 I C 0.352 176.437 176.117 -0.053 0.000 1.041 266 I CA -2.035 59.228 61.300 -0.061 0.000 1.199 266 I CB -0.299 37.703 38.000 0.003 0.000 1.370 266 I HN -0.165 nan 8.210 nan 0.000 0.470 267 I N 2.256 122.789 120.570 -0.063 0.000 2.947 267 I HA 0.946 5.117 4.170 0.003 0.000 0.314 267 I C 0.833 176.933 176.117 -0.028 0.000 1.028 267 I CA -0.328 60.943 61.300 -0.048 0.000 1.077 267 I CB 1.917 39.873 38.000 -0.074 0.000 1.274 267 I HN 0.443 nan 8.210 nan 0.000 0.485 268 A N 1.075 123.896 122.820 0.003 0.000 2.390 268 A HA 0.314 4.635 4.320 0.003 0.000 0.232 268 A C 0.576 178.172 177.584 0.019 0.000 1.233 268 A CA -0.190 51.868 52.037 0.035 0.000 0.907 268 A CB -0.699 18.356 19.000 0.092 0.000 0.967 268 A HN 0.797 nan 8.150 nan 0.000 0.512 269 E N 2.377 122.557 120.200 -0.033 0.000 2.417 269 E HA 0.141 4.493 4.350 0.003 0.000 0.261 269 E C -2.284 174.226 176.600 -0.150 0.000 1.000 269 E CA -1.388 54.972 56.400 -0.067 0.000 0.919 269 E CB 0.684 30.342 29.700 -0.069 0.000 0.955 269 E HN 0.378 nan 8.360 nan 0.000 0.455 270 P HA 0.097 nan 4.420 nan 0.000 0.279 270 P C -0.905 176.244 177.300 -0.252 0.000 1.252 270 P CA -0.330 62.558 63.100 -0.353 0.000 0.811 270 P CB 0.897 32.062 31.700 -0.893 0.000 1.035 271 E N 1.684 121.794 120.200 -0.151 0.000 2.055 271 E HA 0.313 4.665 4.350 0.003 0.000 0.274 271 E C -0.277 176.152 176.600 -0.284 0.000 0.949 271 E CA -0.611 55.701 56.400 -0.147 0.000 0.775 271 E CB 0.309 30.030 29.700 0.035 0.000 1.097 271 E HN 0.366 nan 8.360 nan 0.000 0.404 272 I N 3.576 123.965 120.570 -0.302 0.000 2.581 272 I HA 0.156 4.328 4.170 0.003 0.000 0.288 272 I C 0.213 176.096 176.117 -0.389 0.000 1.047 272 I CA -0.464 60.696 61.300 -0.233 0.000 1.374 272 I CB 0.694 38.627 38.000 -0.112 0.000 1.423 272 I HN 0.405 nan 8.210 nan 0.000 0.549 273 H N 4.082 123.182 119.070 0.049 0.000 2.685 273 H HA 0.212 4.769 4.556 0.003 0.000 0.307 273 H C 0.395 175.733 175.328 0.017 0.000 1.017 273 H CA -0.485 55.577 56.048 0.023 0.000 1.237 273 H CB 1.486 31.246 29.762 -0.003 0.000 1.409 273 H HN 0.859 nan 8.280 nan 0.000 0.488 274 G N 2.282 111.130 108.800 0.081 0.000 2.472 274 G HA2 -0.003 3.959 3.960 0.003 0.000 0.232 274 G HA3 -0.003 3.959 3.960 0.003 0.000 0.232 274 G C 0.556 175.374 174.900 -0.137 0.000 1.029 274 G CA 0.164 45.281 45.100 0.028 0.000 0.882 274 G HN 0.835 nan 8.290 nan 0.000 0.455 275 A N 2.318 124.937 122.820 -0.334 0.000 2.609 275 A HA 0.295 4.617 4.320 0.003 0.000 0.232 275 A C 0.707 178.087 177.584 -0.340 0.000 1.041 275 A CA 0.562 52.169 52.037 -0.717 0.000 0.753 275 A CB 0.241 18.889 19.000 -0.587 0.000 0.966 275 A HN 0.670 nan 8.150 nan 0.000 0.510 276 Q N 1.972 121.575 119.800 -0.329 0.000 2.322 276 Q HA 0.390 4.732 4.340 0.003 0.000 0.265 276 Q C -2.526 173.371 176.000 -0.171 0.000 0.985 276 Q CA -1.942 53.746 55.803 -0.192 0.000 0.849 276 Q CB 2.030 30.675 28.738 -0.155 0.000 1.274 276 Q HN 0.576 nan 8.270 nan 0.000 0.449 277 P HA 0.137 nan 4.420 nan 0.000 0.276 277 P C -0.156 177.059 177.300 -0.141 0.000 1.264 277 P CA 0.078 63.110 63.100 -0.114 0.000 0.769 277 P CB 0.562 32.211 31.700 -0.085 0.000 0.840 278 L N 2.421 123.545 121.223 -0.165 0.000 3.014 278 L HA 0.143 4.484 4.340 0.003 0.000 0.263 278 L C 1.103 177.862 176.870 -0.184 0.000 1.207 278 L CA -0.006 54.690 54.840 -0.241 0.000 1.017 278 L CB 0.034 41.849 42.059 -0.406 0.000 1.360 278 L HN 0.158 nan 8.230 nan 0.000 0.560 279 D N 1.025 121.358 120.400 -0.111 0.000 2.081 279 D HA -0.140 4.502 4.640 0.003 0.000 0.194 279 D C 2.093 178.356 176.300 -0.063 0.000 0.986 279 D CA 1.785 55.742 54.000 -0.071 0.000 0.837 279 D CB -0.022 40.752 40.800 -0.044 0.000 0.985 279 D HN 0.264 nan 8.370 nan 0.000 0.448 280 G N 0.210 108.976 108.800 -0.057 0.000 2.920 280 G HA2 0.095 4.057 3.960 0.003 0.000 0.208 280 G HA3 0.095 4.057 3.960 0.003 0.000 0.208 280 G C 0.677 175.548 174.900 -0.048 0.000 1.159 280 G CA 0.377 45.451 45.100 -0.042 0.000 0.784 280 G HN 0.286 nan 8.290 nan 0.000 0.535 281 V N -1.733 118.133 119.914 -0.079 0.000 3.096 281 V HA 0.629 4.751 4.120 0.003 0.000 0.306 281 V C -0.146 175.927 176.094 -0.034 0.000 1.088 281 V CA -0.150 62.102 62.300 -0.081 0.000 1.129 281 V CB 1.189 32.923 31.823 -0.148 0.000 1.014 281 V HN -0.013 nan 8.190 nan 0.000 0.486 282 T N 3.239 117.796 114.554 0.006 0.000 3.262 282 T HA 0.738 5.090 4.350 0.003 0.000 0.336 282 T C 0.157 174.925 174.700 0.113 0.000 0.911 282 T CA 0.194 62.346 62.100 0.086 0.000 1.154 282 T CB 0.444 69.359 68.868 0.078 0.000 1.007 282 T HN 1.529 nan 8.240 nan 0.000 0.488 283 G N 2.171 111.057 108.800 0.144 0.000 2.704 283 G HA2 0.712 4.674 3.960 0.003 0.000 0.118 283 G HA3 0.712 4.674 3.960 0.003 0.000 0.118 283 G C -1.966 172.972 174.900 0.064 0.000 1.197 283 G CA -0.533 44.519 45.100 -0.080 0.000 1.152 283 G HN 0.747 nan 8.290 nan 0.000 0.571 284 F N -1.345 118.539 119.950 -0.110 0.000 2.693 284 F HA 0.799 5.328 4.527 0.004 0.000 0.309 284 F C -1.557 174.137 175.800 -0.178 0.000 1.129 284 F CA -1.465 56.398 58.000 -0.228 0.000 0.948 284 F CB 1.504 40.359 39.000 -0.242 0.000 1.315 284 F HN 0.552 nan 8.300 nan 0.000 0.447 285 L N 2.996 124.146 121.223 -0.122 0.000 2.309 285 L HA 0.794 5.136 4.340 0.003 0.000 0.282 285 L C -1.202 175.659 176.870 -0.015 0.000 1.036 285 L CA -0.824 53.976 54.840 -0.066 0.000 0.806 285 L CB 1.742 43.702 42.059 -0.164 0.000 1.220 285 L HN 0.696 nan 8.230 nan 0.000 0.429 286 V N 6.233 126.156 119.914 0.014 0.000 2.531 286 V HA 0.465 4.587 4.120 0.003 0.000 0.301 286 V C -0.227 175.857 176.094 -0.016 0.000 1.034 286 V CA -0.574 61.732 62.300 0.009 0.000 0.865 286 V CB 2.228 34.093 31.823 0.071 0.000 0.995 286 V HN 0.568 nan 8.190 nan 0.000 0.424 287 L N 6.591 127.795 121.223 -0.033 0.000 2.343 287 L HA 0.703 5.045 4.340 0.003 0.000 0.278 287 L C -0.383 176.488 176.870 0.001 0.000 0.996 287 L CA -0.319 54.519 54.840 -0.004 0.000 0.831 287 L CB 1.527 43.590 42.059 0.006 0.000 1.232 287 L HN 0.701 nan 8.230 nan 0.000 0.413 288 M N 1.868 121.488 119.600 0.034 0.000 2.457 288 M HA 0.581 5.063 4.480 0.003 0.000 0.300 288 M C -0.379 175.969 176.300 0.080 0.000 1.141 288 M CA -0.523 54.802 55.300 0.042 0.000 0.901 288 M CB 2.337 34.969 32.600 0.052 0.000 1.687 288 M HN 0.464 nan 8.290 nan 0.000 0.449 289 S N 0.716 116.442 115.700 0.043 0.000 2.593 289 S HA 0.131 4.603 4.470 0.003 0.000 0.269 289 S C 0.726 175.281 174.600 -0.075 0.000 1.334 289 S CA 0.136 58.351 58.200 0.026 0.000 1.015 289 S CB 1.486 64.701 63.200 0.025 0.000 0.912 289 S HN 0.972 nan 8.310 nan 0.000 0.541 290 E N 2.079 122.193 120.200 -0.144 0.000 2.033 290 E HA -0.152 4.200 4.350 0.003 0.000 0.199 290 E C 2.208 178.468 176.600 -0.566 0.000 1.011 290 E CA 1.403 57.499 56.400 -0.506 0.000 0.815 290 E CB -1.210 28.327 29.700 -0.272 0.000 0.755 290 E HN 0.942 nan 8.360 nan 0.000 0.451 291 G N 1.861 110.493 108.800 -0.280 0.000 2.606 291 G HA2 -0.324 3.638 3.960 0.003 0.000 0.223 291 G HA3 -0.324 3.638 3.960 0.003 0.000 0.223 291 G C 1.486 176.226 174.900 -0.267 0.000 1.106 291 G CA 1.178 46.141 45.100 -0.228 0.000 0.745 291 G HN 0.338 nan 8.290 nan 0.000 0.597 292 L N -0.437 120.638 121.223 -0.246 0.000 2.013 292 L HA 0.032 4.373 4.340 0.003 0.000 0.204 292 L C 2.822 179.605 176.870 -0.145 0.000 1.081 292 L CA 1.610 56.339 54.840 -0.185 0.000 0.751 292 L CB -0.527 41.471 42.059 -0.102 0.000 0.901 292 L HN 0.470 nan 8.230 nan 0.000 0.440 293 Y N -0.041 120.217 120.300 -0.070 0.000 2.465 293 Y HA -0.188 4.363 4.550 0.002 0.000 0.289 293 Y C 2.131 177.999 175.900 -0.053 0.000 1.150 293 Y CA 1.070 59.134 58.100 -0.061 0.000 1.293 293 Y CB -0.847 37.584 38.460 -0.049 0.000 0.977 293 Y HN 0.083 nan 8.280 nan 0.000 0.556 294 K N 0.995 121.167 120.400 -0.379 0.000 2.103 294 K HA 0.119 4.441 4.320 0.003 0.000 0.204 294 K C 2.352 178.903 176.600 -0.080 0.000 1.052 294 K CA 1.292 57.437 56.287 -0.236 0.000 0.945 294 K CB -0.633 31.657 32.500 -0.351 0.000 0.722 294 K HN 0.411 nan 8.250 nan 0.000 0.443 295 A N 0.462 123.205 122.820 -0.128 0.000 1.840 295 A HA -0.104 4.217 4.320 0.003 0.000 0.214 295 A C 2.000 179.611 177.584 0.044 0.000 1.198 295 A CA 1.308 53.290 52.037 -0.091 0.000 0.608 295 A CB -0.877 17.931 19.000 -0.320 0.000 0.839 295 A HN 0.266 nan 8.150 nan 0.000 0.443 296 L N 0.303 121.520 121.223 -0.011 0.000 2.089 296 L HA -0.240 4.102 4.340 0.003 0.000 0.213 296 L C 2.211 179.098 176.870 0.028 0.000 1.079 296 L CA 2.665 57.490 54.840 -0.024 0.000 0.758 296 L CB -0.739 41.278 42.059 -0.069 0.000 0.891 296 L HN 0.629 nan 8.230 nan 0.000 0.433 297 E N -1.308 118.932 120.200 0.066 0.000 2.106 297 E HA -0.176 4.175 4.350 0.003 0.000 0.192 297 E C 2.136 178.783 176.600 0.079 0.000 0.984 297 E CA 0.913 57.361 56.400 0.080 0.000 0.806 297 E CB -0.132 29.627 29.700 0.098 0.000 0.750 297 E HN 0.616 nan 8.360 nan 0.000 0.458 298 A N 0.902 123.781 122.820 0.099 0.000 1.972 298 A HA -0.095 4.226 4.320 0.003 0.000 0.219 298 A C 2.178 179.894 177.584 0.221 0.000 1.169 298 A CA 1.682 53.792 52.037 0.121 0.000 0.635 298 A CB -0.463 18.670 19.000 0.221 0.000 0.810 298 A HN 0.377 nan 8.150 nan 0.000 0.446 299 A N -0.918 122.058 122.820 0.261 0.000 1.849 299 A HA 0.080 4.402 4.320 0.003 0.000 0.214 299 A C 2.001 179.768 177.584 0.306 0.000 1.269 299 A CA 1.443 53.657 52.037 0.296 0.000 0.605 299 A CB -0.946 18.254 19.000 0.333 0.000 0.937 299 A HN 0.497 nan 8.150 nan 0.000 0.461 300 H N -0.474 118.656 119.070 0.100 0.000 2.353 300 H HA 0.309 4.866 4.556 0.002 0.000 0.300 300 H C 1.219 176.583 175.328 0.059 0.000 1.090 300 H CA 0.842 56.933 56.048 0.072 0.000 1.327 300 H CB -0.412 29.386 29.762 0.059 0.000 1.383 300 H HN 0.844 nan 8.280 nan 0.000 0.508 301 G N -1.400 107.507 108.800 0.178 0.000 2.335 301 G HA2 0.048 4.010 3.960 0.003 0.000 0.592 301 G HA3 0.048 4.010 3.960 0.003 0.000 0.592 301 G C -2.891 172.041 174.900 0.053 0.000 1.442 301 G CA -1.015 44.135 45.100 0.084 0.000 0.976 301 G HN -0.048 nan 8.290 nan 0.000 0.652 302 P HA 0.449 nan 4.420 nan 0.000 0.267 302 P C 0.971 178.275 177.300 0.007 0.000 1.200 302 P CA 1.903 65.003 63.100 -0.000 0.000 0.772 302 P CB 0.741 32.427 31.700 -0.024 0.000 0.855 303 G N 1.889 110.686 108.800 -0.005 0.000 2.860 303 G HA2 -0.204 3.758 3.960 0.003 0.000 0.553 303 G HA3 -0.204 3.758 3.960 0.003 0.000 0.553 303 G C -0.321 174.577 174.900 -0.003 0.000 1.439 303 G CA -0.224 44.865 45.100 -0.017 0.000 0.879 303 G HN 0.484 nan 8.290 nan 0.000 0.545 304 Q N -3.296 116.496 119.800 -0.013 0.000 2.422 304 Q HA -0.347 3.995 4.340 0.003 0.000 0.245 304 Q C 1.888 177.890 176.000 0.004 0.000 0.922 304 Q CA 2.592 58.396 55.803 0.000 0.000 1.192 304 Q CB -2.225 26.528 28.738 0.025 0.000 1.641 304 Q HN 2.096 nan 8.270 nan 0.000 0.552 305 A N 0.177 122.988 122.820 -0.014 0.000 1.903 305 A HA -0.065 4.256 4.320 0.003 0.000 0.213 305 A C 1.848 179.414 177.584 -0.031 0.000 1.185 305 A CA 1.169 53.197 52.037 -0.014 0.000 0.628 305 A CB -0.129 18.870 19.000 -0.001 0.000 0.830 305 A HN 0.351 nan 8.150 nan 0.000 0.446 306 N N 0.113 118.776 118.700 -0.063 0.000 2.069 306 N HA -0.189 4.552 4.740 0.003 0.000 0.191 306 N C 1.853 177.341 175.510 -0.038 0.000 1.031 306 N CA 1.912 54.922 53.050 -0.067 0.000 0.852 306 N CB -0.416 38.010 38.487 -0.102 0.000 1.018 306 N HN 0.541 nan 8.380 nan 0.000 0.423 307 Q N 0.945 120.726 119.800 -0.032 0.000 2.046 307 Q HA -0.019 4.323 4.340 0.003 0.000 0.200 307 Q C 1.973 177.976 176.000 0.005 0.000 0.975 307 Q CA 1.099 56.892 55.803 -0.017 0.000 0.836 307 Q CB -0.278 28.452 28.738 -0.014 0.000 0.896 307 Q HN 0.476 nan 8.270 nan 0.000 0.428 308 E N 0.018 120.223 120.200 0.008 0.000 2.070 308 E HA -0.197 4.155 4.350 0.003 0.000 0.197 308 E C 1.911 178.516 176.600 0.007 0.000 1.004 308 E CA 0.995 57.405 56.400 0.016 0.000 0.805 308 E CB -0.159 29.548 29.700 0.010 0.000 0.744 308 E HN 0.280 nan 8.360 nan 0.000 0.451 309 I N 0.972 121.540 120.570 -0.004 0.000 2.163 309 I HA -0.277 3.895 4.170 0.003 0.000 0.243 309 I C 2.563 178.702 176.117 0.037 0.000 1.085 309 I CA 1.250 62.551 61.300 0.002 0.000 1.347 309 I CB -1.163 36.840 38.000 0.005 0.000 1.044 309 I HN 0.059 nan 8.210 nan 0.000 0.408 310 A N 0.846 123.698 122.820 0.053 0.000 1.902 310 A HA -0.154 4.167 4.320 0.003 0.000 0.217 310 A C 2.593 180.255 177.584 0.131 0.000 1.181 310 A CA 2.050 54.157 52.037 0.116 0.000 0.623 310 A CB -0.808 18.220 19.000 0.046 0.000 0.818 310 A HN 0.442 nan 8.150 nan 0.000 0.443 311 A N -0.519 122.347 122.820 0.077 0.000 1.908 311 A HA -0.194 4.128 4.320 0.003 0.000 0.218 311 A C 2.291 179.927 177.584 0.086 0.000 1.181 311 A CA 2.009 54.094 52.037 0.080 0.000 0.627 311 A CB -0.572 18.462 19.000 0.056 0.000 0.818 311 A HN 0.554 nan 8.150 nan 0.000 0.445 312 M N -0.700 118.935 119.600 0.059 0.000 2.086 312 M HA -0.096 4.386 4.480 0.003 0.000 0.261 312 M C 2.081 178.406 176.300 0.042 0.000 1.067 312 M CA 1.614 56.938 55.300 0.040 0.000 1.116 312 M CB -0.555 32.050 32.600 0.008 0.000 1.348 312 M HN 0.389 nan 8.290 nan 0.000 0.407 313 I N 0.129 120.722 120.570 0.038 0.000 2.399 313 I HA -0.310 3.861 4.170 0.003 0.000 0.254 313 I C 2.007 178.182 176.117 0.097 0.000 1.146 313 I CA 1.064 62.354 61.300 -0.017 0.000 1.412 313 I CB -0.677 37.275 38.000 -0.081 0.000 1.076 313 I HN 0.344 nan 8.210 nan 0.000 0.432 314 D N 0.797 121.315 120.400 0.198 0.000 2.077 314 D HA -0.143 4.499 4.640 0.003 0.000 0.196 314 D C 2.112 178.570 176.300 0.263 0.000 0.986 314 D CA 1.780 55.958 54.000 0.297 0.000 0.829 314 D CB -0.098 40.852 40.800 0.250 0.000 0.983 314 D HN 0.105 nan 8.370 nan 0.000 0.453 315 T N 0.309 114.958 114.554 0.159 0.000 2.555 315 T HA -0.193 4.159 4.350 0.003 0.000 0.264 315 T C 1.669 176.432 174.700 0.104 0.000 1.083 315 T CA 1.854 64.022 62.100 0.114 0.000 1.179 315 T CB -0.544 68.366 68.868 0.071 0.000 0.863 315 T HN 0.125 nan 8.240 nan 0.000 0.412 316 E N 0.162 120.394 120.200 0.054 0.000 2.339 316 E HA -0.074 4.277 4.350 0.003 0.000 0.201 316 E C 1.535 178.130 176.600 -0.009 0.000 1.015 316 E CA 0.623 57.020 56.400 -0.005 0.000 0.841 316 E CB -0.476 29.183 29.700 -0.068 0.000 0.754 316 E HN 0.564 nan 8.360 nan 0.000 0.508 317 F N -0.783 119.147 119.950 -0.033 0.000 2.325 317 F HA -0.055 4.473 4.527 0.002 0.000 0.299 317 F C 1.835 177.631 175.800 -0.007 0.000 1.090 317 F CA 0.803 58.789 58.000 -0.023 0.000 1.392 317 F CB 0.266 39.301 39.000 0.059 0.000 1.053 317 F HN 0.046 nan 8.300 nan 0.000 0.521 318 A N -0.796 122.159 122.820 0.226 0.000 2.345 318 A HA 0.153 4.475 4.320 0.003 0.000 0.225 318 A C 1.099 178.721 177.584 0.063 0.000 1.243 318 A CA -0.043 52.067 52.037 0.122 0.000 0.875 318 A CB -0.222 18.826 19.000 0.080 0.000 0.929 318 A HN 0.310 nan 8.150 nan 0.000 0.502 319 K N 0.115 120.541 120.400 0.043 0.000 2.676 319 K HA 0.261 4.583 4.320 0.003 0.000 0.205 319 K C -0.632 175.957 176.600 -0.019 0.000 1.084 319 K CA -0.072 56.221 56.287 0.010 0.000 1.057 319 K CB 0.637 33.141 32.500 0.007 0.000 0.791 319 K HN 0.225 nan 8.250 nan 0.000 0.484 320 Q N -0.838 118.944 119.800 -0.029 0.000 2.462 320 Q HA 0.147 4.488 4.340 0.003 0.000 0.285 320 Q C 0.305 176.275 176.000 -0.050 0.000 1.035 320 Q CA -0.377 55.388 55.803 -0.063 0.000 0.799 320 Q CB 1.819 30.478 28.738 -0.131 0.000 1.452 320 Q HN 0.007 nan 8.270 nan 0.000 0.404 321 T N -1.150 113.372 114.554 -0.053 0.000 3.010 321 T HA 0.087 4.439 4.350 0.003 0.000 0.252 321 T C 0.529 175.199 174.700 -0.049 0.000 1.047 321 T CA 1.066 63.145 62.100 -0.036 0.000 1.140 321 T CB 0.290 69.142 68.868 -0.027 0.000 0.885 321 T HN 0.381 nan 8.240 nan 0.000 0.464 322 S N -0.877 114.772 115.700 -0.084 0.000 2.599 322 S HA 0.560 5.032 4.470 0.003 0.000 0.294 322 S C 0.940 175.428 174.600 -0.186 0.000 1.094 322 S CA -0.859 57.281 58.200 -0.100 0.000 0.931 322 S CB 1.196 64.352 63.200 -0.074 0.000 1.093 322 S HN 0.304 nan 8.310 nan 0.000 0.488 323 L N 1.798 122.900 121.223 -0.202 0.000 1.994 323 L HA -0.090 4.251 4.340 0.003 0.000 0.208 323 L C 1.925 178.627 176.870 -0.281 0.000 1.071 323 L CA 1.754 56.405 54.840 -0.315 0.000 0.745 323 L CB -0.786 41.119 42.059 -0.256 0.000 0.892 323 L HN 0.699 nan 8.230 nan 0.000 0.431 324 D N 0.168 120.449 120.400 -0.199 0.000 2.170 324 D HA -0.262 4.379 4.640 0.003 0.000 0.193 324 D C 2.131 178.320 176.300 -0.185 0.000 1.004 324 D CA 1.752 55.642 54.000 -0.184 0.000 0.860 324 D CB -0.111 40.614 40.800 -0.125 0.000 0.931 324 D HN 0.398 nan 8.370 nan 0.000 0.448 325 A N 0.051 122.770 122.820 -0.168 0.000 1.858 325 A HA -0.153 4.169 4.320 0.003 0.000 0.216 325 A C 2.474 179.941 177.584 -0.195 0.000 1.190 325 A CA 1.398 53.344 52.037 -0.151 0.000 0.617 325 A CB -0.924 18.001 19.000 -0.125 0.000 0.827 325 A HN 0.144 nan 8.150 nan 0.000 0.443 326 V N -0.002 119.744 119.914 -0.279 0.000 2.231 326 V HA -0.341 3.781 4.120 0.003 0.000 0.250 326 V C 3.060 178.976 176.094 -0.297 0.000 1.058 326 V CA 2.335 64.420 62.300 -0.359 0.000 1.022 326 V CB -1.423 30.004 31.823 -0.660 0.000 0.640 326 V HN 0.674 nan 8.190 nan 0.000 0.445 327 A N -0.810 121.826 122.820 -0.307 0.000 1.842 327 A HA -0.365 3.956 4.320 0.003 0.000 0.217 327 A C 2.153 179.615 177.584 -0.203 0.000 1.206 327 A CA 2.564 54.444 52.037 -0.261 0.000 0.630 327 A CB -0.927 17.906 19.000 -0.279 0.000 0.839 327 A HN 0.534 nan 8.150 nan 0.000 0.447 328 Q N -0.451 119.237 119.800 -0.187 0.000 2.133 328 Q HA -0.192 4.149 4.340 0.003 0.000 0.208 328 Q C 2.104 178.035 176.000 -0.114 0.000 0.991 328 Q CA 2.530 58.247 55.803 -0.143 0.000 0.867 328 Q CB -0.785 27.880 28.738 -0.121 0.000 0.911 328 Q HN 0.638 nan 8.270 nan 0.000 0.417 329 A N -0.835 121.915 122.820 -0.117 0.000 1.873 329 A HA -0.213 4.109 4.320 0.003 0.000 0.218 329 A C 2.311 179.847 177.584 -0.079 0.000 1.193 329 A CA 2.002 53.985 52.037 -0.089 0.000 0.629 329 A CB -1.056 17.886 19.000 -0.097 0.000 0.826 329 A HN 0.284 nan 8.150 nan 0.000 0.447 330 V N -0.347 119.507 119.914 -0.100 0.000 2.407 330 V HA -0.222 3.899 4.120 0.003 0.000 0.248 330 V C 2.586 178.631 176.094 -0.081 0.000 1.055 330 V CA 1.921 64.170 62.300 -0.085 0.000 1.049 330 V CB -0.640 31.123 31.823 -0.100 0.000 0.662 330 V HN 0.400 nan 8.190 nan 0.000 0.455 331 V N 0.219 120.074 119.914 -0.099 0.000 2.343 331 V HA -0.249 3.872 4.120 0.003 0.000 0.247 331 V C 2.214 178.262 176.094 -0.075 0.000 1.051 331 V CA 2.168 64.407 62.300 -0.101 0.000 1.036 331 V CB -0.744 31.010 31.823 -0.116 0.000 0.654 331 V HN 0.540 nan 8.190 nan 0.000 0.451 332 D N -0.202 120.165 120.400 -0.056 0.000 2.097 332 D HA -0.139 4.503 4.640 0.003 0.000 0.197 332 D C 2.312 178.608 176.300 -0.007 0.000 0.984 332 D CA 1.205 55.191 54.000 -0.023 0.000 0.826 332 D CB -0.335 40.454 40.800 -0.020 0.000 0.973 332 D HN 0.252 nan 8.370 nan 0.000 0.460 333 R N 0.459 120.949 120.500 -0.016 0.000 2.096 333 R HA -0.137 4.205 4.340 0.003 0.000 0.240 333 R C 2.115 178.420 176.300 0.007 0.000 1.139 333 R CA 1.127 57.227 56.100 0.000 0.000 0.952 333 R CB -0.347 29.947 30.300 -0.010 0.000 0.854 333 R HN 0.066 nan 8.270 nan 0.000 0.436 334 V N 1.042 120.942 119.914 -0.024 0.000 2.358 334 V HA -0.235 3.887 4.120 0.003 0.000 0.246 334 V C 2.397 178.492 176.094 0.001 0.000 1.047 334 V CA 1.868 64.149 62.300 -0.031 0.000 1.035 334 V CB -0.489 31.284 31.823 -0.082 0.000 0.658 334 V HN 0.385 nan 8.190 nan 0.000 0.452 335 K N 0.096 120.482 120.400 -0.024 0.000 2.063 335 K HA -0.281 4.041 4.320 0.003 0.000 0.208 335 K C 2.320 179.016 176.600 0.161 0.000 1.048 335 K CA 1.914 58.216 56.287 0.025 0.000 0.928 335 K CB -0.091 32.423 32.500 0.024 0.000 0.713 335 K HN 0.271 nan 8.250 nan 0.000 0.442 336 R N 1.308 121.876 120.500 0.113 0.000 2.088 336 R HA -0.090 4.252 4.340 0.003 0.000 0.232 336 R C 2.080 178.469 176.300 0.149 0.000 1.136 336 R CA 1.980 58.154 56.100 0.123 0.000 0.926 336 R CB -0.796 29.552 30.300 0.079 0.000 0.837 336 R HN 0.261 nan 8.270 nan 0.000 0.429 337 I N 0.039 120.689 120.570 0.133 0.000 2.227 337 I HA -0.391 3.781 4.170 0.003 0.000 0.250 337 I C 2.310 178.553 176.117 0.209 0.000 1.087 337 I CA 2.039 63.435 61.300 0.159 0.000 1.352 337 I CB -0.562 37.523 38.000 0.142 0.000 1.043 337 I HN 0.419 nan 8.210 nan 0.000 0.425 338 H N 0.992 120.154 119.070 0.152 0.000 2.276 338 H HA -0.155 4.402 4.556 0.002 0.000 0.301 338 H C 2.530 178.010 175.328 0.254 0.000 1.073 338 H CA 2.210 58.397 56.048 0.232 0.000 1.311 338 H CB -0.187 29.747 29.762 0.285 0.000 1.379 338 H HN 0.379 nan 8.280 nan 0.000 0.494 339 S N -0.173 115.705 115.700 0.297 0.000 2.353 339 S HA -0.217 4.255 4.470 0.003 0.000 0.222 339 S C 1.899 176.477 174.600 -0.037 0.000 1.035 339 S CA 1.773 59.989 58.200 0.027 0.000 1.025 339 S CB -0.563 62.722 63.200 0.142 0.000 0.902 339 S HN 0.520 nan 8.310 nan 0.000 0.440 340 D N 1.288 121.711 120.400 0.039 0.000 2.106 340 D HA -0.067 4.575 4.640 0.003 0.000 0.191 340 D C 2.172 178.471 176.300 -0.002 0.000 0.997 340 D CA 1.987 55.998 54.000 0.018 0.000 0.834 340 D CB -0.802 40.024 40.800 0.044 0.000 0.956 340 D HN 0.441 nan 8.370 nan 0.000 0.448 341 T N -0.225 114.344 114.554 0.026 0.000 2.624 341 T HA -0.244 4.108 4.350 0.003 0.000 0.268 341 T C 1.634 176.327 174.700 -0.011 0.000 1.041 341 T CA 1.260 63.373 62.100 0.021 0.000 1.159 341 T CB -0.545 68.361 68.868 0.063 0.000 0.863 341 T HN 0.163 nan 8.240 nan 0.000 0.434 342 F N 1.762 121.587 119.950 -0.209 0.000 2.134 342 F HA 0.025 4.553 4.527 0.002 0.000 0.299 342 F C 2.305 177.983 175.800 -0.204 0.000 1.097 342 F CA 1.027 58.884 58.000 -0.239 0.000 1.264 342 F CB -0.775 37.965 39.000 -0.434 0.000 1.001 342 F HN 0.151 nan 8.300 nan 0.000 0.479 343 A N 0.052 122.748 122.820 -0.206 0.000 1.828 343 A HA -0.161 4.160 4.320 0.003 0.000 0.215 343 A C 1.919 179.367 177.584 -0.227 0.000 1.203 343 A CA 1.669 53.560 52.037 -0.244 0.000 0.614 343 A CB -1.553 17.384 19.000 -0.105 0.000 0.844 343 A HN 0.439 nan 8.150 nan 0.000 0.445 344 S N 0.747 116.366 115.700 -0.135 0.000 3.227 344 S HA 0.400 4.872 4.470 0.003 0.000 0.249 344 S C 0.812 175.340 174.600 -0.119 0.000 1.322 344 S CA -0.106 58.030 58.200 -0.106 0.000 1.253 344 S CB -1.333 61.832 63.200 -0.059 0.000 1.076 344 S HN 0.808 nan 8.310 nan 0.000 0.471 345 G N -0.036 108.649 108.800 -0.191 0.000 2.647 345 G HA2 0.450 4.411 3.960 0.003 0.000 0.234 345 G HA3 0.450 4.411 3.960 0.003 0.000 0.234 345 G C 0.619 175.445 174.900 -0.124 0.000 1.252 345 G CA -0.137 44.852 45.100 -0.184 0.000 0.846 345 G HN 0.766 nan 8.290 nan 0.000 0.589 346 G N -0.186 108.554 108.800 -0.100 0.000 3.410 346 G HA2 0.229 4.191 3.960 0.003 0.000 0.127 346 G HA3 0.229 4.191 3.960 0.003 0.000 0.127 346 G C 0.900 175.757 174.900 -0.071 0.000 1.332 346 G CA 1.012 46.067 45.100 -0.075 0.000 1.156 346 G HN 0.607 nan 8.290 nan 0.000 0.591 347 E N 0.293 120.464 120.200 -0.048 0.000 2.280 347 E HA 0.176 4.528 4.350 0.003 0.000 0.197 347 E C 1.900 178.466 176.600 -0.057 0.000 0.913 347 E CA 0.098 56.472 56.400 -0.044 0.000 0.995 347 E CB -0.181 29.520 29.700 0.002 0.000 0.991 347 E HN 0.170 nan 8.360 nan 0.000 0.484 348 R N 1.447 121.969 120.500 0.037 0.000 2.323 348 R HA 0.287 4.628 4.340 0.003 0.000 0.198 348 R C 1.978 178.323 176.300 0.074 0.000 0.988 348 R CA 0.764 56.963 56.100 0.164 0.000 1.041 348 R CB -0.979 29.466 30.300 0.242 0.000 0.926 348 R HN 0.348 nan 8.270 nan 0.000 0.476 349 A N 2.384 125.184 122.820 -0.033 0.000 1.908 349 A HA -0.197 4.125 4.320 0.003 0.000 0.218 349 A C 1.824 179.395 177.584 -0.022 0.000 1.181 349 A CA 1.335 53.351 52.037 -0.035 0.000 0.627 349 A CB -0.393 18.529 19.000 -0.130 0.000 0.818 349 A HN 0.336 nan 8.150 nan 0.000 0.445 350 R N -1.078 119.285 120.500 -0.228 0.000 2.386 350 R HA 0.092 4.434 4.340 0.003 0.000 0.216 350 R C -0.232 175.860 176.300 -0.347 0.000 1.119 350 R CA 0.693 56.612 56.100 -0.302 0.000 1.158 350 R CB -0.832 29.192 30.300 -0.460 0.000 1.057 350 R HN 0.556 nan 8.270 nan 0.000 0.489 351 F N -0.976 119.055 119.950 0.135 0.000 2.838 351 F HA 0.242 4.771 4.527 0.002 0.000 0.329 351 F C 0.200 176.108 175.800 0.180 0.000 1.116 351 F CA -0.920 57.162 58.000 0.137 0.000 1.155 351 F CB 1.028 40.100 39.000 0.121 0.000 1.106 351 F HN 0.041 nan 8.300 nan 0.000 0.538 352 C N 1.510 121.010 119.300 0.334 0.000 2.955 352 C HA 0.199 4.661 4.460 0.003 0.000 0.229 352 C C -0.876 174.235 174.990 0.202 0.000 1.842 352 C CA -1.149 58.024 59.018 0.258 0.000 1.539 352 C CB -0.770 26.913 27.740 -0.095 0.000 2.869 352 C HN 0.141 nan 8.230 nan 0.000 0.503 353 P HA -0.138 nan 4.420 nan 0.000 0.219 353 P C 0.525 177.740 177.300 -0.142 0.000 1.146 353 P CA 1.853 64.944 63.100 -0.015 0.000 0.808 353 P CB 0.566 32.301 31.700 0.058 0.000 0.779 354 R N -0.994 119.463 120.500 -0.071 0.000 3.123 354 R HA 0.293 4.635 4.340 0.003 0.000 0.268 354 R C -1.493 174.739 176.300 -0.113 0.000 0.962 354 R CA -0.534 55.331 56.100 -0.392 0.000 0.826 354 R CB -0.038 30.023 30.300 -0.398 0.000 1.532 354 R HN 0.180 nan 8.270 nan 0.000 0.445 355 H N -1.701 117.200 119.070 -0.281 0.000 3.079 355 H HA 0.587 5.145 4.556 0.002 0.000 0.356 355 H C -1.107 174.087 175.328 -0.224 0.000 1.221 355 H CA -0.941 54.928 56.048 -0.299 0.000 1.185 355 H CB 1.227 30.652 29.762 -0.562 0.000 1.882 355 H HN 0.539 nan 8.280 nan 0.000 0.543 356 E N 1.180 121.411 120.200 0.052 0.000 2.376 356 E HA 0.095 4.446 4.350 0.003 0.000 0.254 356 E C -0.241 176.404 176.600 0.075 0.000 1.213 356 E CA -0.563 55.851 56.400 0.022 0.000 0.945 356 E CB 0.681 30.361 29.700 -0.033 0.000 1.057 356 E HN 0.645 nan 8.360 nan 0.000 0.479 357 D N 0.974 121.402 120.400 0.046 0.000 2.515 357 D HA -0.038 4.604 4.640 0.003 0.000 0.232 357 D C -0.033 176.264 176.300 -0.005 0.000 1.157 357 D CA 1.076 55.107 54.000 0.051 0.000 0.871 357 D CB 0.411 41.251 40.800 0.068 0.000 1.200 357 D HN 0.159 nan 8.370 nan 0.000 0.466 358 M N 1.278 120.865 119.600 -0.021 0.000 2.259 358 M HA 0.269 4.751 4.480 0.003 0.000 0.304 358 M C -0.655 175.622 176.300 -0.039 0.000 1.019 358 M CA -0.554 54.700 55.300 -0.077 0.000 0.922 358 M CB 2.374 34.874 32.600 -0.168 0.000 1.600 358 M HN 0.036 nan 8.290 nan 0.000 0.433 359 T N 3.378 117.913 114.554 -0.032 0.000 2.921 359 T HA 0.722 5.074 4.350 0.003 0.000 0.297 359 T C -1.523 173.125 174.700 -0.086 0.000 1.013 359 T CA -0.629 61.445 62.100 -0.044 0.000 0.990 359 T CB 2.111 71.041 68.868 0.103 0.000 1.023 359 T HN 0.517 nan 8.240 nan 0.000 0.447 360 L N 3.456 124.574 121.223 -0.175 0.000 2.436 360 L HA 0.763 5.105 4.340 0.003 0.000 0.268 360 L C -1.741 174.989 176.870 -0.233 0.000 0.974 360 L CA -0.880 53.863 54.840 -0.161 0.000 0.826 360 L CB 1.727 43.694 42.059 -0.154 0.000 1.291 360 L HN 0.744 nan 8.230 nan 0.000 0.406 361 L N 5.671 126.786 121.223 -0.180 0.000 2.356 361 L HA 0.812 5.154 4.340 0.003 0.000 0.277 361 L C -1.536 175.205 176.870 -0.215 0.000 0.996 361 L CA -0.592 54.121 54.840 -0.212 0.000 0.822 361 L CB 1.943 43.925 42.059 -0.129 0.000 1.256 361 L HN 0.492 nan 8.230 nan 0.000 0.413 362 V N 5.120 124.871 119.914 -0.271 0.000 2.487 362 V HA 0.592 4.714 4.120 0.003 0.000 0.298 362 V C -0.448 175.427 176.094 -0.365 0.000 1.028 362 V CA -0.685 61.442 62.300 -0.289 0.000 0.860 362 V CB 1.850 33.477 31.823 -0.326 0.000 0.991 362 V HN 0.615 nan 8.190 nan 0.000 0.427 363 R N 4.500 124.736 120.500 -0.441 0.000 2.358 363 R HA 0.287 4.629 4.340 0.003 0.000 0.309 363 R C -0.212 175.690 176.300 -0.663 0.000 1.026 363 R CA -0.406 55.315 56.100 -0.631 0.000 0.909 363 R CB 0.893 30.623 30.300 -0.951 0.000 1.153 363 R HN 0.873 nan 8.270 nan 0.000 0.515 364 N N 3.260 121.751 118.700 -0.348 0.000 2.407 364 N HA -0.066 4.675 4.740 0.003 0.000 0.250 364 N C -0.787 174.583 175.510 -0.233 0.000 1.236 364 N CA 0.694 53.668 53.050 -0.127 0.000 0.879 364 N CB 0.405 38.975 38.487 0.138 0.000 1.088 364 N HN 0.483 nan 8.380 nan 0.000 0.450 365 F N 1.217 121.239 119.950 0.119 0.000 2.597 365 F HA 0.276 4.805 4.527 0.003 0.000 0.336 365 F C 1.345 177.195 175.800 0.083 0.000 1.432 365 F CA -0.455 57.583 58.000 0.064 0.000 1.120 365 F CB 0.506 39.519 39.000 0.022 0.000 1.253 365 F HN 0.766 nan 8.300 nan 0.000 0.546 366 G N 0.085 109.038 108.800 0.256 0.000 2.143 366 G HA2 -0.357 3.604 3.960 0.003 0.000 0.248 366 G HA3 -0.357 3.604 3.960 0.003 0.000 0.248 366 G C -0.329 174.665 174.900 0.157 0.000 0.991 366 G CA -0.411 44.794 45.100 0.175 0.000 0.689 366 G HN 0.420 nan 8.290 nan 0.000 0.522 367 Y N 2.276 122.561 120.300 -0.025 0.000 2.309 367 Y HA 0.487 5.038 4.550 0.002 0.000 0.327 367 Y C -1.498 174.277 175.900 -0.209 0.000 1.172 367 Y CA -2.055 55.928 58.100 -0.194 0.000 1.280 367 Y CB 1.079 39.281 38.460 -0.429 0.000 1.234 367 Y HN 0.093 nan 8.280 nan 0.000 0.512 368 P HA -0.074 nan 4.420 nan 0.000 0.264 368 P C 0.369 177.613 177.300 -0.092 0.000 1.236 368 P CA 0.248 63.182 63.100 -0.277 0.000 0.811 368 P CB 0.856 32.351 31.700 -0.342 0.000 0.840 369 L N 4.716 126.016 121.223 0.129 0.000 2.044 369 L HA 0.145 4.487 4.340 0.003 0.000 0.205 369 L C 1.449 178.415 176.870 0.158 0.000 1.075 369 L CA 1.728 56.755 54.840 0.312 0.000 0.747 369 L CB -1.066 41.134 42.059 0.235 0.000 0.903 369 L HN 0.394 nan 8.230 nan 0.000 0.435 370 G N 0.000 108.843 108.800 0.071 0.000 5.446 370 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 370 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 370 G CA 0.000 45.122 45.100 0.036 0.000 0.502 370 G HN 0.000 nan 8.290 nan 0.000 0.925