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 3itj_1_B DATA FIRST_RESID 0 DATA SEQUENCE HVHNKVTIIG SGPAAHTAAI YLARAEIKPI LYEGMMANGI AAGGQLTTTT DATA SEQUENCE EIENFPGFPD GLTGSELMDR MREQSTKFGT EIITETVSKV DLSSKPFKLW DATA SEQUENCE TEFNEDAEPV TTDAIILATG ASAKRMHLPG EETYWQKGIS ACAVCDGAVP DATA SEQUENCE IFRNKPLAVI GGGDSACEEA QFLTKYGSKV FMLVRKDHLR ASTIMQKRAE DATA SEQUENCE KNEKIEILYN TVALEAKGDG KLLNALRIKN TKKNEETDLP VSGLFYAIGH DATA SEQUENCE TPATKIVAGQ VDTDEAGYIK TVPGSSLTSV PGFFAAGDVQ DSKYRQAITS DATA SEQUENCE AGSGCMAALD AEKYLTSLE 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.344 175.328 0.026 0.000 0.993 0 H CA 0.000 56.058 56.048 0.017 0.000 1.023 0 H CB 0.000 29.769 29.762 0.011 0.000 1.292 1 V N -0.711 119.230 119.914 0.044 0.000 2.324 1 V HA -0.095 4.024 4.120 -0.000 0.000 0.250 1 V C 1.097 177.235 176.094 0.073 0.000 1.060 1 V CA 2.497 64.826 62.300 0.049 0.000 1.042 1 V CB -0.777 31.076 31.823 0.050 0.000 0.650 1 V HN 1.161 nan 8.190 nan 0.000 0.450 2 H N 1.809 120.881 119.070 0.003 0.000 2.504 2 H HA 0.478 5.034 4.556 -0.000 0.000 0.322 2 H C -1.043 174.295 175.328 0.017 0.000 1.055 2 H CA -0.727 55.325 56.048 0.006 0.000 1.231 2 H CB 0.927 30.690 29.762 0.001 0.000 1.417 2 H HN 0.497 nan 8.280 nan 0.000 0.472 3 N N 3.885 122.259 118.700 -0.543 0.000 2.457 3 N HA 0.158 4.897 4.740 -0.000 0.000 0.290 3 N C 0.739 175.957 175.510 -0.487 0.000 1.232 3 N CA -0.791 51.981 53.050 -0.464 0.000 0.852 3 N CB 1.942 40.329 38.487 -0.167 0.000 1.313 3 N HN 0.571 nan 8.380 nan 0.000 0.522 4 K N -0.158 120.103 120.400 -0.231 0.000 2.044 4 K HA 0.165 4.485 4.320 -0.000 0.000 0.204 4 K C -0.139 176.472 176.600 0.019 0.000 1.049 4 K CA 0.905 57.146 56.287 -0.077 0.000 0.945 4 K CB 0.321 32.810 32.500 -0.019 0.000 0.724 4 K HN 0.240 nan 8.250 nan 0.000 0.440 5 V N 1.280 121.204 119.914 0.017 0.000 2.668 5 V HA 0.177 4.296 4.120 -0.000 0.000 0.304 5 V C -0.890 175.235 176.094 0.052 0.000 1.071 5 V CA -0.852 61.487 62.300 0.066 0.000 0.894 5 V CB 2.011 33.866 31.823 0.053 0.000 1.008 5 V HN 0.062 nan 8.190 nan 0.000 0.425 6 T N 5.877 120.486 114.554 0.092 0.000 2.779 6 T HA 0.655 5.005 4.350 -0.000 0.000 0.280 6 T C -0.259 174.494 174.700 0.089 0.000 0.987 6 T CA -0.180 61.984 62.100 0.106 0.000 0.966 6 T CB 1.076 70.050 68.868 0.177 0.000 0.933 6 T HN 0.394 nan 8.240 nan 0.000 0.442 7 I N 3.904 124.512 120.570 0.064 0.000 2.331 7 I HA 0.404 4.573 4.170 -0.000 0.000 0.292 7 I C -0.102 176.061 176.117 0.076 0.000 0.998 7 I CA -0.721 60.595 61.300 0.028 0.000 1.267 7 I CB 1.068 39.055 38.000 -0.021 0.000 1.386 7 I HN 0.463 nan 8.210 nan 0.000 0.476 8 I N 5.949 126.544 120.570 0.041 0.000 2.312 8 I HA 0.715 4.885 4.170 -0.000 0.000 0.290 8 I C 0.520 176.650 176.117 0.022 0.000 1.008 8 I CA -0.250 61.086 61.300 0.060 0.000 1.226 8 I CB 1.051 39.074 38.000 0.038 0.000 1.371 8 I HN 0.811 nan 8.210 nan 0.000 0.468 9 G N 3.833 112.651 108.800 0.029 0.000 2.334 9 G HA2 0.102 4.062 3.960 -0.000 0.000 0.566 9 G HA3 0.102 4.062 3.960 -0.000 0.000 0.566 9 G C -0.325 174.552 174.900 -0.039 0.000 1.413 9 G CA -0.172 44.931 45.100 0.005 0.000 0.993 9 G HN 0.685 nan 8.290 nan 0.000 0.642 10 S N -1.032 114.661 115.700 -0.010 0.000 3.053 10 S HA 0.603 5.073 4.470 -0.000 0.000 0.255 10 S C 0.999 175.684 174.600 0.141 0.000 0.976 10 S CA 0.863 59.059 58.200 -0.006 0.000 1.159 10 S CB 0.486 63.746 63.200 0.099 0.000 1.110 10 S HN 1.933 nan 8.310 nan 0.000 0.633 11 G N 2.375 111.234 108.800 0.099 0.000 2.510 11 G HA2 0.535 4.495 3.960 -0.000 0.000 0.280 11 G HA3 0.535 4.495 3.960 -0.000 0.000 0.280 11 G C -1.691 173.312 174.900 0.172 0.000 1.386 11 G CA -1.601 43.582 45.100 0.138 0.000 1.047 11 G HN 0.129 nan 8.290 nan 0.000 0.527 12 P HA -0.040 nan 4.420 nan 0.000 0.219 12 P C 1.846 179.241 177.300 0.158 0.000 1.150 12 P CA 1.757 64.955 63.100 0.163 0.000 0.814 12 P CB 0.069 31.861 31.700 0.152 0.000 0.787 13 A N 0.773 123.662 122.820 0.115 0.000 1.873 13 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 13 A C 2.463 180.075 177.584 0.047 0.000 1.186 13 A CA 2.180 54.266 52.037 0.081 0.000 0.616 13 A CB -1.598 17.439 19.000 0.062 0.000 0.823 13 A HN 0.186 nan 8.150 nan 0.000 0.442 14 A N -0.899 121.923 122.820 0.002 0.000 1.892 14 A HA -0.272 4.047 4.320 -0.000 0.000 0.218 14 A C 2.082 179.592 177.584 -0.124 0.000 1.188 14 A CA 1.872 53.853 52.037 -0.093 0.000 0.631 14 A CB -1.058 17.833 19.000 -0.181 0.000 0.822 14 A HN 0.682 nan 8.150 nan 0.000 0.447 15 H N -0.748 118.362 119.070 0.067 0.000 2.423 15 H HA -0.052 4.504 4.556 -0.000 0.000 0.297 15 H C 2.224 177.621 175.328 0.115 0.000 1.075 15 H CA 1.798 57.894 56.048 0.079 0.000 1.342 15 H CB -0.365 29.437 29.762 0.066 0.000 1.395 15 H HN 0.510 nan 8.280 nan 0.000 0.530 16 T N 0.674 115.360 114.554 0.221 0.000 2.851 16 T HA -0.003 4.347 4.350 -0.000 0.000 0.262 16 T C 2.375 177.205 174.700 0.217 0.000 1.043 16 T CA 0.878 63.120 62.100 0.237 0.000 1.140 16 T CB -0.279 68.712 68.868 0.206 0.000 0.872 16 T HN 0.389 nan 8.240 nan 0.000 0.446 17 A N 1.939 124.825 122.820 0.110 0.000 1.873 17 A HA -0.002 4.318 4.320 -0.000 0.000 0.218 17 A C 2.675 180.322 177.584 0.105 0.000 1.193 17 A CA 2.160 54.236 52.037 0.066 0.000 0.629 17 A CB -1.339 17.663 19.000 0.003 0.000 0.826 17 A HN 0.512 nan 8.150 nan 0.000 0.447 18 A N -0.150 122.723 122.820 0.088 0.000 1.883 18 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 18 A C 2.147 179.813 177.584 0.137 0.000 1.186 18 A CA 1.698 53.790 52.037 0.091 0.000 0.624 18 A CB -0.755 18.294 19.000 0.083 0.000 0.822 18 A HN 0.532 nan 8.150 nan 0.000 0.444 19 I N -2.103 118.579 120.570 0.187 0.000 2.113 19 I HA -0.356 3.814 4.170 -0.000 0.000 0.242 19 I C 2.485 178.608 176.117 0.011 0.000 1.064 19 I CA 2.027 63.422 61.300 0.159 0.000 1.320 19 I CB -0.510 37.599 38.000 0.180 0.000 1.028 19 I HN 0.426 nan 8.210 nan 0.000 0.406 20 Y N 0.407 120.700 120.300 -0.012 0.000 2.163 20 Y HA -0.181 4.369 4.550 -0.000 0.000 0.288 20 Y C 2.379 178.246 175.900 -0.056 0.000 1.136 20 Y CA 1.419 59.484 58.100 -0.058 0.000 1.147 20 Y CB -0.374 38.056 38.460 -0.049 0.000 0.987 20 Y HN 0.067 nan 8.280 nan 0.000 0.509 21 L N -1.309 119.984 121.223 0.116 0.000 2.201 21 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 21 L C 2.488 179.376 176.870 0.030 0.000 1.105 21 L CA 0.883 55.755 54.840 0.054 0.000 0.775 21 L CB -0.595 41.485 42.059 0.036 0.000 0.913 21 L HN 0.217 nan 8.230 nan 0.000 0.440 22 A N 0.014 122.858 122.820 0.040 0.000 1.878 22 A HA -0.109 4.211 4.320 -0.000 0.000 0.213 22 A C 2.345 179.936 177.584 0.012 0.000 1.192 22 A CA 0.738 52.810 52.037 0.058 0.000 0.619 22 A CB -0.334 18.745 19.000 0.132 0.000 0.837 22 A HN 0.225 nan 8.150 nan 0.000 0.446 23 R N -0.225 120.210 120.500 -0.109 0.000 2.139 23 R HA -0.139 4.200 4.340 -0.000 0.000 0.243 23 R C 1.942 178.160 176.300 -0.136 0.000 1.145 23 R CA 1.190 57.138 56.100 -0.252 0.000 0.976 23 R CB -0.445 29.534 30.300 -0.535 0.000 0.866 23 R HN 0.474 nan 8.270 nan 0.000 0.449 24 A N 0.811 123.584 122.820 -0.079 0.000 2.261 24 A HA -0.043 4.276 4.320 -0.000 0.000 0.208 24 A C 0.102 177.677 177.584 -0.015 0.000 1.223 24 A CA 0.278 52.293 52.037 -0.036 0.000 0.833 24 A CB -0.208 18.788 19.000 -0.006 0.000 0.830 24 A HN 0.398 nan 8.150 nan 0.000 0.483 25 E N -2.081 118.114 120.200 -0.008 0.000 2.791 25 E HA -0.218 4.132 4.350 -0.000 0.000 0.271 25 E C 0.346 176.952 176.600 0.010 0.000 1.044 25 E CA 0.782 57.186 56.400 0.007 0.000 0.814 25 E CB -1.724 27.978 29.700 0.003 0.000 1.400 25 E HN 0.778 nan 8.360 nan 0.000 0.423 26 I N 0.420 120.997 120.570 0.011 0.000 3.793 26 I HA -0.029 4.141 4.170 -0.000 0.000 0.315 26 I C 0.521 176.642 176.117 0.007 0.000 1.275 26 I CA 0.265 61.571 61.300 0.010 0.000 1.214 26 I CB 0.038 38.045 38.000 0.012 0.000 1.018 26 I HN 0.075 nan 8.210 nan 0.000 0.439 27 K N 0.772 121.179 120.400 0.011 0.000 3.653 27 K HA -0.147 4.173 4.320 -0.000 0.000 0.275 27 K C -2.377 174.218 176.600 -0.008 0.000 0.962 27 K CA -0.139 56.150 56.287 0.004 0.000 0.773 27 K CB -1.614 30.884 32.500 -0.003 0.000 1.463 27 K HN 0.263 nan 8.250 nan 0.000 0.450 28 P HA 0.201 nan 4.420 nan 0.000 0.275 28 P C -0.201 177.079 177.300 -0.033 0.000 1.228 28 P CA -0.376 62.719 63.100 -0.009 0.000 0.786 28 P CB 0.701 32.406 31.700 0.007 0.000 0.927 29 I N 2.902 123.441 120.570 -0.052 0.000 2.392 29 I HA 0.367 4.537 4.170 -0.000 0.000 0.295 29 I C 0.328 176.371 176.117 -0.123 0.000 0.985 29 I CA -0.681 60.548 61.300 -0.118 0.000 1.221 29 I CB 0.930 38.840 38.000 -0.151 0.000 1.366 29 I HN 0.277 nan 8.210 nan 0.000 0.467 30 L N 6.697 127.808 121.223 -0.187 0.000 2.376 30 L HA 0.501 4.841 4.340 -0.000 0.000 0.275 30 L C -1.585 175.154 176.870 -0.218 0.000 0.987 30 L CA -0.546 54.212 54.840 -0.136 0.000 0.828 30 L CB 1.080 43.067 42.059 -0.119 0.000 1.249 30 L HN 0.429 nan 8.230 nan 0.000 0.409 31 Y N 4.037 124.321 120.300 -0.026 0.000 2.454 31 Y HA 0.200 4.750 4.550 -0.000 0.000 0.345 31 Y C 1.122 177.013 175.900 -0.015 0.000 0.970 31 Y CA -0.060 58.034 58.100 -0.009 0.000 1.204 31 Y CB 1.329 39.789 38.460 0.001 0.000 1.122 31 Y HN 0.694 nan 8.280 nan 0.000 0.514 32 E N 2.739 123.002 120.200 0.105 0.000 2.216 32 E HA 0.140 4.490 4.350 -0.000 0.000 0.192 32 E C 0.888 177.543 176.600 0.092 0.000 0.988 32 E CA 0.587 57.034 56.400 0.077 0.000 0.834 32 E CB 0.189 29.936 29.700 0.079 0.000 0.772 32 E HN 0.953 nan 8.360 nan 0.000 0.479 33 G N 0.853 109.725 108.800 0.119 0.000 2.730 33 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.686 33 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.686 33 G C -0.423 174.519 174.900 0.070 0.000 1.343 33 G CA -0.394 44.762 45.100 0.093 0.000 0.826 33 G HN 0.074 nan 8.290 nan 0.000 0.582 34 M N 1.960 121.592 119.600 0.054 0.000 2.268 34 M HA 0.496 4.976 4.480 -0.000 0.000 0.340 34 M C 1.040 177.354 176.300 0.023 0.000 1.099 34 M CA -0.302 55.021 55.300 0.038 0.000 1.053 34 M CB 0.374 32.994 32.600 0.035 0.000 1.284 34 M HN 0.735 nan 8.290 nan 0.000 0.410 35 M N 1.356 120.969 119.600 0.021 0.000 2.393 35 M HA -0.210 4.270 4.480 -0.000 0.000 0.201 35 M C 0.144 176.448 176.300 0.006 0.000 0.403 35 M CA 0.216 55.521 55.300 0.008 0.000 0.471 35 M CB -1.197 31.401 32.600 -0.003 0.000 1.669 35 M HN 0.723 nan 8.290 nan 0.000 0.864 36 A N 2.535 125.364 122.820 0.016 0.000 2.566 36 A HA 0.191 4.511 4.320 -0.000 0.000 0.245 36 A C 1.344 178.930 177.584 0.003 0.000 1.056 36 A CA 0.843 52.887 52.037 0.012 0.000 0.757 36 A CB -0.108 18.906 19.000 0.023 0.000 0.979 36 A HN 1.053 nan 8.150 nan 0.000 0.508 37 N N 1.567 120.263 118.700 -0.006 0.000 2.678 37 N HA -0.293 4.447 4.740 -0.000 0.000 0.249 37 N C 0.889 176.388 175.510 -0.019 0.000 1.119 37 N CA 1.541 54.582 53.050 -0.014 0.000 0.718 37 N CB -1.460 37.020 38.487 -0.012 0.000 1.060 37 N HN 2.460 nan 8.380 nan 0.000 0.552 38 G N -1.241 107.545 108.800 -0.022 0.000 2.195 38 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.246 38 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.246 38 G C -0.066 174.818 174.900 -0.026 0.000 0.984 38 G CA 0.472 45.551 45.100 -0.036 0.000 0.633 38 G HN 0.506 nan 8.290 nan 0.000 0.525 39 I N 1.626 122.192 120.570 -0.007 0.000 2.406 39 I HA 0.705 4.875 4.170 -0.000 0.000 0.290 39 I C 0.802 176.929 176.117 0.017 0.000 0.999 39 I CA -0.257 61.047 61.300 0.006 0.000 1.124 39 I CB 1.749 39.762 38.000 0.020 0.000 1.289 39 I HN 0.385 nan 8.210 nan 0.000 0.441 40 A N 4.763 127.594 122.820 0.018 0.000 2.507 40 A HA 0.595 4.915 4.320 -0.000 0.000 0.235 40 A C 0.759 178.367 177.584 0.040 0.000 1.070 40 A CA -0.059 51.993 52.037 0.025 0.000 0.768 40 A CB -0.039 18.973 19.000 0.021 0.000 1.011 40 A HN 0.968 nan 8.150 nan 0.000 0.502 41 A N 0.482 123.330 122.820 0.047 0.000 2.598 41 A HA 0.425 4.745 4.320 -0.000 0.000 0.239 41 A C 1.720 179.349 177.584 0.074 0.000 1.032 41 A CA 1.228 53.306 52.037 0.068 0.000 0.760 41 A CB -0.876 18.164 19.000 0.067 0.000 0.946 41 A HN 2.817 nan 8.150 nan 0.000 0.512 42 G N 0.943 109.811 108.800 0.114 0.000 2.213 42 G HA2 0.310 4.270 3.960 -0.000 0.000 0.236 42 G HA3 0.310 4.270 3.960 -0.000 0.000 0.236 42 G C 1.583 176.535 174.900 0.087 0.000 0.991 42 G CA 0.653 45.818 45.100 0.107 0.000 0.629 42 G HN 3.215 nan 8.290 nan 0.000 0.517 43 G N -0.733 108.113 108.800 0.077 0.000 2.627 43 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.214 43 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.214 43 G C 0.467 175.408 174.900 0.068 0.000 1.331 43 G CA 0.796 45.940 45.100 0.072 0.000 0.891 43 G HN 1.105 nan 8.290 nan 0.000 0.539 44 Q N -0.818 119.029 119.800 0.079 0.000 2.156 44 Q HA -0.170 4.170 4.340 -0.000 0.000 0.211 44 Q C 2.779 178.842 176.000 0.104 0.000 0.995 44 Q CA 2.302 58.163 55.803 0.097 0.000 0.877 44 Q CB -0.278 28.529 28.738 0.115 0.000 0.920 44 Q HN 0.572 nan 8.270 nan 0.000 0.416 45 L N 0.083 121.352 121.223 0.076 0.000 2.261 45 L HA -0.191 4.149 4.340 -0.000 0.000 0.216 45 L C 2.498 179.397 176.870 0.048 0.000 1.114 45 L CA 1.676 56.546 54.840 0.050 0.000 0.777 45 L CB -0.585 41.469 42.059 -0.008 0.000 0.910 45 L HN 0.404 nan 8.230 nan 0.000 0.440 46 T N -5.012 109.574 114.554 0.053 0.000 3.007 46 T HA -0.135 4.215 4.350 -0.000 0.000 0.270 46 T C 1.597 176.356 174.700 0.097 0.000 1.107 46 T CA 1.277 63.408 62.100 0.052 0.000 1.118 46 T CB -0.648 68.244 68.868 0.040 0.000 0.889 46 T HN 0.465 nan 8.240 nan 0.000 0.506 47 T N -0.093 114.551 114.554 0.149 0.000 3.107 47 T HA 0.221 4.570 4.350 -0.000 0.000 0.249 47 T C 0.817 175.741 174.700 0.374 0.000 1.096 47 T CA 0.036 62.302 62.100 0.276 0.000 1.012 47 T CB -0.445 68.594 68.868 0.285 0.000 0.977 47 T HN 0.617 nan 8.240 nan 0.000 0.527 48 T N -0.647 114.022 114.554 0.192 0.000 2.937 48 T HA 0.573 4.923 4.350 -0.000 0.000 0.283 48 T C 1.262 175.983 174.700 0.033 0.000 1.012 48 T CA -0.049 62.109 62.100 0.096 0.000 0.997 48 T CB 1.651 70.548 68.868 0.048 0.000 1.136 48 T HN 0.229 nan 8.240 nan 0.000 0.551 49 T N -1.756 112.782 114.554 -0.027 0.000 3.395 49 T HA 0.288 4.638 4.350 -0.000 0.000 0.230 49 T C 0.311 174.988 174.700 -0.038 0.000 0.958 49 T CA 0.111 62.191 62.100 -0.033 0.000 1.377 49 T CB -0.495 68.340 68.868 -0.055 0.000 1.124 49 T HN 0.589 nan 8.240 nan 0.000 0.425 50 E N 0.696 120.872 120.200 -0.040 0.000 2.175 50 E HA 0.585 4.935 4.350 -0.000 0.000 0.278 50 E C -1.197 175.392 176.600 -0.018 0.000 0.969 50 E CA -0.778 55.601 56.400 -0.035 0.000 0.796 50 E CB 1.274 30.957 29.700 -0.027 0.000 1.104 50 E HN 0.582 nan 8.360 nan 0.000 0.395 51 I N 3.164 123.715 120.570 -0.032 0.000 2.377 51 I HA 0.326 4.496 4.170 -0.000 0.000 0.293 51 I C -0.099 176.040 176.117 0.037 0.000 0.987 51 I CA -0.038 61.266 61.300 0.006 0.000 1.185 51 I CB 0.987 38.977 38.000 -0.015 0.000 1.341 51 I HN 0.687 nan 8.210 nan 0.000 0.455 52 E N 4.149 124.402 120.200 0.088 0.000 2.606 52 E HA 0.044 4.394 4.350 -0.000 0.000 0.224 52 E C -0.029 176.659 176.600 0.147 0.000 0.930 52 E CA 0.059 56.525 56.400 0.111 0.000 1.125 52 E CB 0.408 30.156 29.700 0.081 0.000 1.123 52 E HN 0.784 nan 8.360 nan 0.000 0.522 53 N N 0.105 118.904 118.700 0.165 0.000 2.204 53 N HA 0.016 4.756 4.740 -0.000 0.000 0.219 53 N C -0.375 175.248 175.510 0.188 0.000 1.151 53 N CA -0.356 52.787 53.050 0.154 0.000 0.867 53 N CB -0.275 38.290 38.487 0.129 0.000 1.043 53 N HN -0.085 nan 8.380 nan 0.000 0.516 54 F N 3.755 123.769 119.950 0.106 0.000 2.444 54 F HA 0.400 4.927 4.527 -0.000 0.000 0.360 54 F C -2.005 173.941 175.800 0.244 0.000 1.106 54 F CA -2.233 55.858 58.000 0.152 0.000 1.170 54 F CB 0.725 39.794 39.000 0.115 0.000 1.113 54 F HN -0.036 nan 8.300 nan 0.000 0.521 55 P HA 0.270 nan 4.420 nan 0.000 0.276 55 P C 0.308 177.607 177.300 -0.002 0.000 1.230 55 P CA 0.396 63.452 63.100 -0.074 0.000 0.776 55 P CB 1.371 32.967 31.700 -0.172 0.000 0.888 56 G N 1.801 110.594 108.800 -0.011 0.000 2.218 56 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.216 56 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.216 56 G C -0.167 174.487 174.900 -0.411 0.000 0.994 56 G CA -0.533 44.446 45.100 -0.203 0.000 0.637 56 G HN 0.421 nan 8.290 nan 0.000 0.505 57 F N 1.993 122.015 119.950 0.121 0.000 2.389 57 F HA 0.390 4.917 4.527 -0.000 0.000 0.327 57 F C -0.732 175.113 175.800 0.076 0.000 1.204 57 F CA -1.668 56.396 58.000 0.106 0.000 1.209 57 F CB 1.432 40.518 39.000 0.142 0.000 1.460 57 F HN -0.076 nan 8.300 nan 0.000 0.537 58 P HA -0.177 nan 4.420 nan 0.000 0.218 58 P C 0.662 178.033 177.300 0.117 0.000 1.146 58 P CA 1.476 64.642 63.100 0.109 0.000 0.813 58 P CB 0.439 32.172 31.700 0.055 0.000 0.778 59 D N -0.775 119.709 120.400 0.140 0.000 2.348 59 D HA 0.182 4.822 4.640 -0.000 0.000 0.211 59 D C 1.289 177.657 176.300 0.114 0.000 0.998 59 D CA 0.976 55.042 54.000 0.110 0.000 0.873 59 D CB 0.214 41.074 40.800 0.100 0.000 0.925 59 D HN 0.193 nan 8.370 nan 0.000 0.524 60 G N 0.957 109.859 108.800 0.169 0.000 2.730 60 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.686 60 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.686 60 G C -0.591 174.339 174.900 0.051 0.000 1.343 60 G CA -0.235 44.930 45.100 0.108 0.000 0.826 60 G HN 0.366 nan 8.290 nan 0.000 0.582 61 L N -2.607 118.565 121.223 -0.086 0.000 2.630 61 L HA 0.977 5.316 4.340 -0.000 0.000 0.258 61 L C 0.382 177.162 176.870 -0.150 0.000 1.072 61 L CA -0.602 54.153 54.840 -0.141 0.000 0.885 61 L CB 1.592 43.482 42.059 -0.281 0.000 1.502 61 L HN 1.470 nan 8.230 nan 0.000 0.406 62 T N -2.108 112.369 114.554 -0.129 0.000 2.904 62 T HA 0.397 4.747 4.350 -0.000 0.000 0.290 62 T C 1.212 175.830 174.700 -0.136 0.000 1.018 62 T CA 0.107 62.146 62.100 -0.102 0.000 1.075 62 T CB 1.296 70.125 68.868 -0.066 0.000 0.986 62 T HN 0.914 nan 8.240 nan 0.000 0.523 63 G N 1.299 110.043 108.800 -0.095 0.000 2.476 63 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 63 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 63 G C 1.730 176.570 174.900 -0.100 0.000 1.164 63 G CA 0.938 45.979 45.100 -0.098 0.000 0.768 63 G HN 0.757 nan 8.290 nan 0.000 0.560 64 S N 0.595 116.257 115.700 -0.064 0.000 2.383 64 S HA -0.097 4.373 4.470 -0.000 0.000 0.229 64 S C 2.112 176.657 174.600 -0.092 0.000 1.030 64 S CA 1.457 59.622 58.200 -0.058 0.000 1.002 64 S CB -0.211 62.971 63.200 -0.030 0.000 0.829 64 S HN 0.615 nan 8.310 nan 0.000 0.467 65 E N 0.429 120.562 120.200 -0.112 0.000 2.152 65 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 65 E C 1.990 178.484 176.600 -0.177 0.000 0.983 65 E CA 0.446 56.773 56.400 -0.121 0.000 0.818 65 E CB -0.160 29.474 29.700 -0.110 0.000 0.758 65 E HN 0.250 nan 8.360 nan 0.000 0.467 66 L N 0.822 121.890 121.223 -0.257 0.000 2.027 66 L HA -0.138 4.202 4.340 -0.000 0.000 0.206 66 L C 2.052 178.766 176.870 -0.261 0.000 1.074 66 L CA 1.676 56.301 54.840 -0.359 0.000 0.745 66 L CB -0.298 41.456 42.059 -0.508 0.000 0.898 66 L HN 0.097 nan 8.230 nan 0.000 0.433 67 M N -0.860 118.620 119.600 -0.201 0.000 2.229 67 M HA -0.142 4.338 4.480 -0.000 0.000 0.264 67 M C 1.861 178.039 176.300 -0.204 0.000 1.063 67 M CA 1.138 56.335 55.300 -0.171 0.000 1.114 67 M CB -1.436 31.111 32.600 -0.089 0.000 1.387 67 M HN 0.235 nan 8.290 nan 0.000 0.420 68 D N 0.479 120.789 120.400 -0.150 0.000 2.097 68 D HA -0.117 4.523 4.640 -0.000 0.000 0.195 68 D C 2.215 178.435 176.300 -0.133 0.000 0.989 68 D CA 1.168 55.091 54.000 -0.128 0.000 0.827 68 D CB -0.181 40.567 40.800 -0.086 0.000 0.966 68 D HN 0.399 nan 8.370 nan 0.000 0.456 69 R N -0.156 120.275 120.500 -0.116 0.000 2.115 69 R HA 0.078 4.418 4.340 -0.000 0.000 0.226 69 R C 2.475 178.724 176.300 -0.085 0.000 1.100 69 R CA 0.599 56.657 56.100 -0.071 0.000 0.980 69 R CB -0.147 30.145 30.300 -0.012 0.000 0.875 69 R HN 0.238 nan 8.270 nan 0.000 0.445 70 M N 0.166 119.675 119.600 -0.151 0.000 2.067 70 M HA -0.167 4.313 4.480 -0.000 0.000 0.260 70 M C 2.505 178.604 176.300 -0.334 0.000 1.069 70 M CA 1.647 56.842 55.300 -0.175 0.000 1.117 70 M CB -0.385 32.107 32.600 -0.180 0.000 1.334 70 M HN 0.080 nan 8.290 nan 0.000 0.407 71 R N 0.751 120.903 120.500 -0.580 0.000 2.091 71 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 71 R C 2.282 178.488 176.300 -0.157 0.000 1.136 71 R CA 2.214 58.027 56.100 -0.478 0.000 0.959 71 R CB -0.273 29.831 30.300 -0.327 0.000 0.856 71 R HN 0.471 nan 8.270 nan 0.000 0.437 72 E N 0.683 120.804 120.200 -0.132 0.000 2.072 72 E HA -0.266 4.084 4.350 -0.000 0.000 0.191 72 E C 1.697 178.241 176.600 -0.094 0.000 0.985 72 E CA 1.410 57.755 56.400 -0.092 0.000 0.801 72 E CB -0.697 28.954 29.700 -0.082 0.000 0.750 72 E HN 0.680 nan 8.360 nan 0.000 0.452 73 Q N 0.396 120.159 119.800 -0.063 0.000 2.119 73 Q HA -0.159 4.181 4.340 -0.000 0.000 0.201 73 Q C 2.533 178.575 176.000 0.069 0.000 0.972 73 Q CA 2.182 57.971 55.803 -0.023 0.000 0.847 73 Q CB -0.144 28.652 28.738 0.096 0.000 0.903 73 Q HN 0.665 nan 8.270 nan 0.000 0.433 74 S N -0.389 115.382 115.700 0.118 0.000 2.357 74 S HA -0.165 4.305 4.470 -0.000 0.000 0.221 74 S C 2.163 176.831 174.600 0.113 0.000 1.031 74 S CA 1.492 59.812 58.200 0.200 0.000 0.982 74 S CB -1.158 62.241 63.200 0.333 0.000 0.853 74 S HN 0.617 nan 8.310 nan 0.000 0.458 75 T N 0.570 115.153 114.554 0.049 0.000 2.788 75 T HA -0.105 4.245 4.350 -0.000 0.000 0.268 75 T C 1.750 176.419 174.700 -0.053 0.000 1.044 75 T CA 1.511 63.614 62.100 0.005 0.000 1.139 75 T CB -0.618 68.241 68.868 -0.013 0.000 0.867 75 T HN 0.515 nan 8.240 nan 0.000 0.454 76 K N 0.336 120.649 120.400 -0.145 0.000 2.015 76 K HA -0.129 4.190 4.320 -0.000 0.000 0.216 76 K C 1.535 177.943 176.600 -0.320 0.000 1.052 76 K CA 1.823 57.921 56.287 -0.315 0.000 0.937 76 K CB -0.437 31.725 32.500 -0.563 0.000 0.719 76 K HN 0.434 nan 8.250 nan 0.000 0.446 77 F N -0.022 119.925 119.950 -0.006 0.000 2.816 77 F HA 0.176 4.702 4.527 -0.000 0.000 0.302 77 F C 1.278 177.072 175.800 -0.010 0.000 1.178 77 F CA 0.855 58.847 58.000 -0.013 0.000 1.421 77 F CB 0.382 39.368 39.000 -0.024 0.000 1.114 77 F HN 0.417 nan 8.300 nan 0.000 0.573 78 G N 0.147 109.007 108.800 0.100 0.000 2.145 78 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.176 78 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.176 78 G C 0.108 175.039 174.900 0.051 0.000 1.013 78 G CA -0.211 44.927 45.100 0.063 0.000 0.689 78 G HN 0.210 nan 8.290 nan 0.000 0.506 79 T N 0.573 115.163 114.554 0.059 0.000 2.856 79 T HA 0.464 4.814 4.350 -0.000 0.000 0.292 79 T C 0.210 174.915 174.700 0.009 0.000 0.980 79 T CA 0.070 62.195 62.100 0.042 0.000 1.091 79 T CB 1.933 70.844 68.868 0.071 0.000 0.936 79 T HN 0.408 nan 8.240 nan 0.000 0.503 80 E N 3.906 124.091 120.200 -0.025 0.000 2.046 80 E HA 0.280 4.630 4.350 -0.000 0.000 0.279 80 E C -0.484 176.064 176.600 -0.086 0.000 0.989 80 E CA -0.469 55.899 56.400 -0.052 0.000 0.798 80 E CB 0.284 29.942 29.700 -0.070 0.000 1.086 80 E HN 0.541 nan 8.360 nan 0.000 0.399 81 I N 5.771 126.307 120.570 -0.056 0.000 2.474 81 I HA 0.207 4.377 4.170 -0.000 0.000 0.287 81 I C 0.184 176.237 176.117 -0.107 0.000 1.048 81 I CA -0.466 60.793 61.300 -0.069 0.000 1.383 81 I CB 0.850 38.855 38.000 0.008 0.000 1.412 81 I HN 0.520 nan 8.210 nan 0.000 0.531 82 I N 5.212 125.677 120.570 -0.174 0.000 2.411 82 I HA 0.141 4.311 4.170 -0.000 0.000 0.284 82 I C 0.050 176.160 176.117 -0.011 0.000 1.012 82 I CA -0.429 60.779 61.300 -0.153 0.000 1.119 82 I CB 1.560 39.334 38.000 -0.378 0.000 1.261 82 I HN 0.507 nan 8.210 nan 0.000 0.448 83 T N 5.286 119.856 114.554 0.027 0.000 4.280 83 T HA 0.196 4.546 4.350 -0.000 0.000 0.245 83 T C 0.025 174.781 174.700 0.095 0.000 1.100 83 T CA 0.213 62.348 62.100 0.058 0.000 1.137 83 T CB -0.722 68.170 68.868 0.040 0.000 1.296 83 T HN 0.547 nan 8.240 nan 0.000 0.998 84 E N 0.437 120.735 120.200 0.163 0.000 2.390 84 E HA 0.290 4.639 4.350 -0.000 0.000 0.277 84 E C -0.840 175.865 176.600 0.175 0.000 0.939 84 E CA -0.814 55.691 56.400 0.174 0.000 0.769 84 E CB 1.770 31.606 29.700 0.227 0.000 1.251 84 E HN 0.132 nan 8.360 nan 0.000 0.450 85 T N 1.342 115.948 114.554 0.086 0.000 2.749 85 T HA 0.199 4.549 4.350 -0.000 0.000 0.295 85 T C -0.053 174.631 174.700 -0.028 0.000 0.936 85 T CA -0.489 61.635 62.100 0.039 0.000 1.060 85 T CB 0.607 69.489 68.868 0.024 0.000 0.904 85 T HN 0.103 nan 8.240 nan 0.000 0.500 86 V N 4.425 124.279 119.914 -0.100 0.000 2.479 86 V HA 0.117 4.237 4.120 -0.000 0.000 0.281 86 V C 1.293 177.354 176.094 -0.055 0.000 1.031 86 V CA 0.286 62.482 62.300 -0.173 0.000 1.038 86 V CB 0.885 32.556 31.823 -0.254 0.000 0.981 86 V HN 1.136 nan 8.190 nan 0.000 0.478 87 S N 3.110 118.802 115.700 -0.013 0.000 2.559 87 S HA 0.338 4.808 4.470 -0.000 0.000 0.226 87 S C 0.229 174.846 174.600 0.027 0.000 1.000 87 S CA -0.363 57.841 58.200 0.006 0.000 0.948 87 S CB 0.240 63.443 63.200 0.004 0.000 0.870 87 S HN 0.687 nan 8.310 nan 0.000 0.497 88 K N 0.873 121.327 120.400 0.090 0.000 2.580 88 K HA 0.453 4.773 4.320 -0.000 0.000 0.258 88 K C -1.896 174.883 176.600 0.298 0.000 0.936 88 K CA -0.518 55.865 56.287 0.159 0.000 0.852 88 K CB 2.151 34.722 32.500 0.119 0.000 1.329 88 K HN 0.218 nan 8.250 nan 0.000 0.430 89 V N -0.514 119.532 119.914 0.220 0.000 2.925 89 V HA 0.660 4.780 4.120 -0.000 0.000 0.311 89 V C -1.525 174.685 176.094 0.193 0.000 1.104 89 V CA -0.722 61.684 62.300 0.177 0.000 0.954 89 V CB 1.938 33.779 31.823 0.030 0.000 1.022 89 V HN 0.808 nan 8.190 nan 0.000 0.427 90 D N 2.812 123.334 120.400 0.203 0.000 2.453 90 D HA 0.457 5.097 4.640 -0.000 0.000 0.238 90 D C 0.338 176.699 176.300 0.102 0.000 1.088 90 D CA -0.397 53.708 54.000 0.176 0.000 0.854 90 D CB 1.614 42.602 40.800 0.312 0.000 1.076 90 D HN 0.651 nan 8.370 nan 0.000 0.533 91 L N 2.696 123.899 121.223 -0.032 0.000 2.627 91 L HA 0.060 4.400 4.340 -0.000 0.000 0.232 91 L C 1.857 178.832 176.870 0.175 0.000 1.150 91 L CA 0.020 54.826 54.840 -0.057 0.000 0.917 91 L CB -0.222 41.603 42.059 -0.390 0.000 1.104 91 L HN 0.314 nan 8.230 nan 0.000 0.445 92 S N -1.607 114.182 115.700 0.149 0.000 2.436 92 S HA 0.018 4.488 4.470 -0.000 0.000 0.228 92 S C 0.931 175.611 174.600 0.133 0.000 1.014 92 S CA 0.265 58.532 58.200 0.111 0.000 0.950 92 S CB -0.045 63.204 63.200 0.081 0.000 0.784 92 S HN 0.471 nan 8.310 nan 0.000 0.504 93 S N -0.206 115.597 115.700 0.171 0.000 2.705 93 S HA 0.676 5.145 4.470 -0.000 0.000 0.280 93 S C -1.687 172.953 174.600 0.067 0.000 1.174 93 S CA -1.136 57.129 58.200 0.109 0.000 0.823 93 S CB 1.356 64.595 63.200 0.065 0.000 1.162 93 S HN 0.036 nan 8.310 nan 0.000 0.487 94 K N 1.552 121.926 120.400 -0.044 0.000 2.164 94 K HA 0.635 4.955 4.320 -0.000 0.000 0.258 94 K C -2.657 173.902 176.600 -0.068 0.000 0.951 94 K CA -1.895 54.294 56.287 -0.164 0.000 0.844 94 K CB 0.992 33.376 32.500 -0.193 0.000 1.099 94 K HN 0.593 nan 8.250 nan 0.000 0.435 95 P HA 0.288 nan 4.420 nan 0.000 0.276 95 P C -0.337 176.949 177.300 -0.024 0.000 1.244 95 P CA -0.403 62.648 63.100 -0.082 0.000 0.801 95 P CB 0.411 32.135 31.700 0.040 0.000 1.006 96 F N 0.440 120.435 119.950 0.075 0.000 2.490 96 F HA 0.182 4.709 4.527 -0.000 0.000 0.336 96 F C 1.465 177.244 175.800 -0.035 0.000 1.178 96 F CA -0.038 57.984 58.000 0.036 0.000 1.301 96 F CB 0.531 39.570 39.000 0.064 0.000 1.175 96 F HN 0.012 nan 8.300 nan 0.000 0.593 97 K N 2.718 123.193 120.400 0.125 0.000 2.397 97 K HA 0.665 4.985 4.320 -0.000 0.000 0.253 97 K C -1.594 174.783 176.600 -0.372 0.000 0.932 97 K CA -0.819 55.323 56.287 -0.241 0.000 0.795 97 K CB 2.325 34.623 32.500 -0.337 0.000 1.159 97 K HN 0.322 nan 8.250 nan 0.000 0.424 98 L N 1.832 122.710 121.223 -0.576 0.000 2.401 98 L HA 0.573 4.913 4.340 -0.000 0.000 0.266 98 L C -1.102 175.451 176.870 -0.528 0.000 0.991 98 L CA -0.562 54.067 54.840 -0.352 0.000 0.818 98 L CB 1.430 43.362 42.059 -0.212 0.000 1.321 98 L HN 0.511 nan 8.230 nan 0.000 0.413 99 W N 0.547 121.799 121.300 -0.080 0.000 2.936 99 W HA 0.595 5.255 4.660 -0.000 0.000 0.338 99 W C -0.146 176.294 176.519 -0.132 0.000 1.121 99 W CA -0.780 56.520 57.345 -0.074 0.000 1.209 99 W CB 2.396 31.834 29.460 -0.037 0.000 1.420 99 W HN 0.515 nan 8.180 nan 0.000 0.516 100 T N -2.466 112.155 114.554 0.111 0.000 2.902 100 T HA 0.141 4.491 4.350 -0.000 0.000 0.280 100 T C 0.945 175.686 174.700 0.068 0.000 0.992 100 T CA -0.337 61.780 62.100 0.029 0.000 1.015 100 T CB 2.386 71.281 68.868 0.044 0.000 1.044 100 T HN 0.564 nan 8.240 nan 0.000 0.520 101 E N 0.348 120.570 120.200 0.036 0.000 2.086 101 E HA -0.238 4.112 4.350 -0.000 0.000 0.205 101 E C 2.035 178.650 176.600 0.026 0.000 1.027 101 E CA 2.402 58.817 56.400 0.025 0.000 0.830 101 E CB -0.561 29.149 29.700 0.017 0.000 0.751 101 E HN 0.798 nan 8.360 nan 0.000 0.456 102 F N 0.374 120.346 119.950 0.037 0.000 2.512 102 F HA 0.095 4.622 4.527 -0.000 0.000 0.296 102 F C 1.454 177.275 175.800 0.034 0.000 1.110 102 F CA 0.803 58.819 58.000 0.027 0.000 1.446 102 F CB -0.304 38.712 39.000 0.028 0.000 1.092 102 F HN 0.039 nan 8.300 nan 0.000 0.554 103 N N 0.825 119.564 118.700 0.065 0.000 2.453 103 N HA 0.075 4.815 4.740 -0.000 0.000 0.270 103 N C 0.565 176.156 175.510 0.135 0.000 1.195 103 N CA 0.419 53.527 53.050 0.097 0.000 0.902 103 N CB -0.205 38.356 38.487 0.123 0.000 1.186 103 N HN 0.756 nan 8.380 nan 0.000 0.510 104 E N -0.945 119.276 120.200 0.034 0.000 2.512 104 E HA -0.016 4.334 4.350 -0.000 0.000 0.195 104 E C 0.419 176.858 176.600 -0.268 0.000 1.083 104 E CA 0.557 56.882 56.400 -0.125 0.000 0.873 104 E CB -0.303 29.276 29.700 -0.202 0.000 0.897 104 E HN 0.458 nan 8.360 nan 0.000 0.514 105 D N 0.964 121.324 120.400 -0.067 0.000 2.500 105 D HA 0.475 5.115 4.640 -0.000 0.000 0.217 105 D C 0.830 177.170 176.300 0.067 0.000 1.159 105 D CA 0.333 54.301 54.000 -0.053 0.000 0.828 105 D CB 0.494 41.267 40.800 -0.046 0.000 1.039 105 D HN 0.291 nan 8.370 nan 0.000 0.512 106 A N -0.048 122.865 122.820 0.155 0.000 2.249 106 A HA 0.685 5.005 4.320 -0.000 0.000 0.281 106 A C 0.974 178.739 177.584 0.302 0.000 1.127 106 A CA 0.513 52.666 52.037 0.192 0.000 0.833 106 A CB -0.270 18.827 19.000 0.162 0.000 1.140 106 A HN 0.782 nan 8.150 nan 0.000 0.502 107 E N 0.661 120.977 120.200 0.195 0.000 2.413 107 E HA 0.425 4.775 4.350 -0.000 0.000 0.263 107 E C -2.432 174.204 176.600 0.061 0.000 1.015 107 E CA -1.207 55.288 56.400 0.158 0.000 0.916 107 E CB -0.923 28.826 29.700 0.082 0.000 0.947 107 E HN 0.565 nan 8.360 nan 0.000 0.440 108 P HA 0.366 nan 4.420 nan 0.000 0.279 108 P C -0.397 176.693 177.300 -0.349 0.000 1.252 108 P CA -0.644 62.044 63.100 -0.686 0.000 0.811 108 P CB 1.063 32.066 31.700 -1.162 0.000 1.035 109 V N 1.338 121.042 119.914 -0.351 0.000 2.732 109 V HA 0.249 4.369 4.120 -0.000 0.000 0.297 109 V C 0.828 176.833 176.094 -0.147 0.000 1.060 109 V CA 0.505 62.721 62.300 -0.141 0.000 1.038 109 V CB 1.050 32.852 31.823 -0.035 0.000 1.003 109 V HN 0.631 nan 8.190 nan 0.000 0.481 110 T N 2.694 117.233 114.554 -0.026 0.000 2.908 110 T HA 0.643 4.993 4.350 -0.000 0.000 0.290 110 T C -0.483 174.263 174.700 0.075 0.000 1.034 110 T CA -0.279 61.846 62.100 0.042 0.000 1.010 110 T CB 1.689 70.621 68.868 0.107 0.000 1.068 110 T HN 0.876 nan 8.240 nan 0.000 0.481 111 T N 0.678 115.309 114.554 0.127 0.000 2.886 111 T HA 0.290 4.640 4.350 -0.000 0.000 0.330 111 T C -0.526 174.246 174.700 0.120 0.000 1.488 111 T CA -0.602 61.548 62.100 0.085 0.000 1.054 111 T CB 1.425 70.368 68.868 0.126 0.000 1.348 111 T HN 0.467 nan 8.240 nan 0.000 0.489 112 D N 1.288 121.751 120.400 0.106 0.000 2.327 112 D HA 0.365 5.005 4.640 -0.000 0.000 0.205 112 D C 0.570 176.950 176.300 0.135 0.000 0.989 112 D CA 0.468 54.517 54.000 0.082 0.000 0.873 112 D CB 0.591 41.497 40.800 0.176 0.000 0.955 112 D HN 0.668 nan 8.370 nan 0.000 0.515 113 A N 0.320 123.298 122.820 0.263 0.000 2.515 113 A HA 0.694 5.014 4.320 -0.000 0.000 0.298 113 A C -1.150 176.652 177.584 0.363 0.000 1.059 113 A CA -0.554 51.709 52.037 0.377 0.000 0.698 113 A CB 1.673 20.921 19.000 0.413 0.000 1.289 113 A HN 0.005 nan 8.150 nan 0.000 0.404 114 I N 1.935 122.704 120.570 0.333 0.000 2.498 114 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 114 I C -0.912 175.150 176.117 -0.092 0.000 1.032 114 I CA -0.413 60.947 61.300 0.100 0.000 1.073 114 I CB 2.007 40.017 38.000 0.017 0.000 1.251 114 I HN 0.514 nan 8.210 nan 0.000 0.426 115 I N 6.600 127.129 120.570 -0.068 0.000 2.306 115 I HA 0.207 4.377 4.170 -0.000 0.000 0.288 115 I C -0.473 175.517 176.117 -0.213 0.000 1.036 115 I CA -0.666 60.559 61.300 -0.125 0.000 1.221 115 I CB 1.434 39.410 38.000 -0.038 0.000 1.385 115 I HN 0.315 nan 8.210 nan 0.000 0.472 116 L N 7.397 128.372 121.223 -0.414 0.000 2.315 116 L HA 0.460 4.800 4.340 -0.000 0.000 0.283 116 L C 0.378 177.197 176.870 -0.084 0.000 1.089 116 L CA 0.400 55.107 54.840 -0.221 0.000 0.833 116 L CB 0.880 42.837 42.059 -0.170 0.000 1.170 116 L HN 0.698 nan 8.230 nan 0.000 0.442 117 A N 2.600 125.401 122.820 -0.032 0.000 3.355 117 A HA 0.387 4.707 4.320 -0.000 0.000 0.290 117 A C 0.562 178.157 177.584 0.018 0.000 0.973 117 A CA 0.197 52.234 52.037 0.001 0.000 0.933 117 A CB -0.228 18.768 19.000 -0.007 0.000 1.138 117 A HN 0.729 nan 8.150 nan 0.000 0.490 118 T N -2.540 112.030 114.554 0.026 0.000 3.092 118 T HA 0.508 4.858 4.350 -0.000 0.000 0.258 118 T C 1.015 175.733 174.700 0.029 0.000 1.031 118 T CA 0.528 62.644 62.100 0.026 0.000 0.925 118 T CB -0.015 68.866 68.868 0.022 0.000 1.036 118 T HN 2.127 nan 8.240 nan 0.000 0.544 119 G N 0.749 109.573 108.800 0.041 0.000 2.795 119 G HA2 0.329 4.288 3.960 -0.000 0.000 0.664 119 G HA3 0.329 4.288 3.960 -0.000 0.000 0.664 119 G C -0.270 174.648 174.900 0.030 0.000 1.381 119 G CA -0.561 44.571 45.100 0.054 0.000 0.853 119 G HN 1.325 nan 8.290 nan 0.000 0.545 120 A N 0.240 123.099 122.820 0.065 0.000 3.030 120 A HA 0.812 5.132 4.320 -0.000 0.000 0.335 120 A C 0.554 178.227 177.584 0.149 0.000 1.089 120 A CA 0.930 52.990 52.037 0.039 0.000 0.807 120 A CB -0.034 18.985 19.000 0.032 0.000 1.099 120 A HN 2.399 nan 8.150 nan 0.000 0.474 121 S N 1.142 116.902 115.700 0.100 0.000 2.560 121 S HA 0.484 4.954 4.470 -0.000 0.000 0.284 121 S C 0.658 175.334 174.600 0.128 0.000 1.327 121 S CA 0.092 58.362 58.200 0.116 0.000 1.055 121 S CB 0.938 64.169 63.200 0.052 0.000 0.868 121 S HN 1.754 nan 8.310 nan 0.000 0.506 122 A N 3.111 126.014 122.820 0.137 0.000 2.488 122 A HA 0.280 4.600 4.320 -0.000 0.000 0.249 122 A C 0.509 177.998 177.584 -0.160 0.000 1.083 122 A CA -0.460 51.522 52.037 -0.092 0.000 0.768 122 A CB -0.136 18.881 19.000 0.028 0.000 1.017 122 A HN 0.865 nan 8.150 nan 0.000 0.496 123 K N 1.806 122.052 120.400 -0.256 0.000 2.401 123 K HA 0.231 4.551 4.320 -0.000 0.000 0.278 123 K C 0.088 176.472 176.600 -0.360 0.000 1.018 123 K CA 0.432 56.575 56.287 -0.240 0.000 0.981 123 K CB 0.526 32.907 32.500 -0.198 0.000 0.933 123 K HN 0.711 nan 8.250 nan 0.000 0.477 124 R N 2.312 122.485 120.500 -0.544 0.000 2.778 124 R HA 0.295 4.635 4.340 -0.000 0.000 0.277 124 R C 0.959 176.637 176.300 -1.036 0.000 0.977 124 R CA -0.924 54.544 56.100 -1.052 0.000 0.950 124 R CB 1.160 30.726 30.300 -1.224 0.000 1.165 124 R HN 0.471 nan 8.270 nan 0.000 0.474 125 M N 0.855 119.678 119.600 -1.296 0.000 2.229 125 M HA -0.049 4.431 4.480 -0.000 0.000 0.264 125 M C 0.055 176.149 176.300 -0.343 0.000 1.063 125 M CA 1.326 56.285 55.300 -0.568 0.000 1.114 125 M CB -0.682 31.791 32.600 -0.212 0.000 1.387 125 M HN 0.616 nan 8.290 nan 0.000 0.420 126 H N 0.461 119.355 119.070 -0.293 0.000 2.677 126 H HA -0.124 4.432 4.556 -0.000 0.000 0.321 126 H C -0.109 175.203 175.328 -0.027 0.000 1.171 126 H CA 0.236 56.199 56.048 -0.141 0.000 1.139 126 H CB -2.564 27.101 29.762 -0.162 0.000 1.515 126 H HN 0.330 nan 8.280 nan 0.000 0.423 127 L N 0.791 122.088 121.223 0.125 0.000 2.482 127 L HA 0.070 4.410 4.340 -0.000 0.000 0.273 127 L C -1.246 175.698 176.870 0.123 0.000 1.228 127 L CA -1.430 53.490 54.840 0.134 0.000 0.827 127 L CB -0.048 42.116 42.059 0.176 0.000 1.099 127 L HN -0.006 nan 8.230 nan 0.000 0.494 128 P HA 0.003 nan 4.420 nan 0.000 0.261 128 P C 0.671 178.047 177.300 0.127 0.000 1.183 128 P CA 1.125 64.278 63.100 0.089 0.000 0.761 128 P CB 0.623 32.363 31.700 0.068 0.000 0.785 129 G N 2.689 111.570 108.800 0.136 0.000 2.234 129 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.235 129 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.235 129 G C 1.172 176.230 174.900 0.264 0.000 0.997 129 G CA 0.337 45.562 45.100 0.209 0.000 0.623 129 G HN 0.535 nan 8.290 nan 0.000 0.514 130 E N 0.684 121.026 120.200 0.237 0.000 2.110 130 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 130 E C 2.088 178.818 176.600 0.217 0.000 0.988 130 E CA 1.565 58.133 56.400 0.280 0.000 0.804 130 E CB -0.081 29.779 29.700 0.267 0.000 0.745 130 E HN 0.654 nan 8.360 nan 0.000 0.458 131 E N -0.524 119.749 120.200 0.121 0.000 2.267 131 E HA -0.159 4.191 4.350 -0.000 0.000 0.197 131 E C 1.761 178.373 176.600 0.021 0.000 0.998 131 E CA 1.697 58.138 56.400 0.068 0.000 0.830 131 E CB -0.055 29.657 29.700 0.020 0.000 0.751 131 E HN 0.219 nan 8.360 nan 0.000 0.491 132 T N -1.010 113.497 114.554 -0.079 0.000 2.983 132 T HA 0.018 4.368 4.350 -0.000 0.000 0.250 132 T C 1.087 175.530 174.700 -0.429 0.000 1.037 132 T CA 0.617 62.499 62.100 -0.363 0.000 1.142 132 T CB -0.171 68.211 68.868 -0.811 0.000 0.876 132 T HN 0.216 nan 8.240 nan 0.000 0.455 133 Y N -0.117 120.262 120.300 0.132 0.000 2.457 133 Y HA 0.262 4.812 4.550 -0.000 0.000 0.263 133 Y C 0.835 176.811 175.900 0.126 0.000 1.164 133 Y CA -1.353 56.808 58.100 0.101 0.000 1.274 133 Y CB 0.332 38.838 38.460 0.077 0.000 1.097 133 Y HN 0.290 nan 8.280 nan 0.000 0.523 134 W N 3.635 124.998 121.300 0.106 0.000 2.397 134 W HA -0.031 4.629 4.660 -0.000 0.000 0.327 134 W C -0.113 176.444 176.519 0.063 0.000 1.421 134 W CA 0.350 57.747 57.345 0.087 0.000 1.288 134 W CB 0.589 30.098 29.460 0.081 0.000 1.312 134 W HN 0.379 nan 8.180 nan 0.000 0.559 135 Q N 2.668 121.987 119.800 -0.802 0.000 2.362 135 Q HA -0.252 4.088 4.340 -0.000 0.000 0.220 135 Q C -0.267 175.602 176.000 -0.218 0.000 0.713 135 Q CA 1.547 57.019 55.803 -0.553 0.000 1.345 135 Q CB -1.539 26.907 28.738 -0.486 0.000 1.570 135 Q HN 0.735 nan 8.270 nan 0.000 0.701 136 K N -0.849 119.495 120.400 -0.093 0.000 3.239 136 K HA 0.431 4.751 4.320 -0.000 0.000 0.204 136 K C 0.797 177.449 176.600 0.087 0.000 1.126 136 K CA 0.439 56.728 56.287 0.003 0.000 0.948 136 K CB 1.048 33.588 32.500 0.067 0.000 0.818 136 K HN 0.291 nan 8.250 nan 0.000 0.480 137 G N 0.587 109.417 108.800 0.051 0.000 2.545 137 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.195 137 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.195 137 G C -0.039 174.901 174.900 0.067 0.000 1.009 137 G CA -0.707 44.503 45.100 0.184 0.000 0.703 137 G HN 0.211 nan 8.290 nan 0.000 0.479 138 I N 2.152 122.688 120.570 -0.057 0.000 2.336 138 I HA 0.636 4.805 4.170 -0.000 0.000 0.292 138 I C 0.230 176.071 176.117 -0.459 0.000 0.991 138 I CA -0.514 60.678 61.300 -0.181 0.000 1.227 138 I CB 1.782 39.874 38.000 0.153 0.000 1.366 138 I HN 0.174 nan 8.210 nan 0.000 0.466 139 S N 3.972 119.276 115.700 -0.661 0.000 2.667 139 S HA 0.812 5.282 4.470 -0.000 0.000 0.292 139 S C -0.118 174.404 174.600 -0.130 0.000 1.126 139 S CA -0.195 57.617 58.200 -0.646 0.000 0.881 139 S CB 1.991 64.647 63.200 -0.908 0.000 1.132 139 S HN 0.660 nan 8.310 nan 0.000 0.492 140 A N 0.762 123.688 122.820 0.176 0.000 2.609 140 A HA 0.526 4.845 4.320 -0.000 0.000 0.286 140 A C -0.001 177.768 177.584 0.309 0.000 1.138 140 A CA -0.137 52.132 52.037 0.386 0.000 0.960 140 A CB -0.541 18.793 19.000 0.557 0.000 1.208 140 A HN 1.060 nan 8.150 nan 0.000 0.541 141 C N -0.461 119.019 119.300 0.301 0.000 3.140 141 C HA 0.557 5.017 4.460 -0.000 0.000 0.374 141 C C 1.521 176.688 174.990 0.295 0.000 1.055 141 C CA -0.053 59.126 59.018 0.268 0.000 1.315 141 C CB -0.170 27.694 27.740 0.206 0.000 1.732 141 C HN 0.812 nan 8.230 nan 0.000 0.532 142 A N 3.430 126.374 122.820 0.207 0.000 1.892 142 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 142 A C 1.930 179.512 177.584 -0.004 0.000 1.188 142 A CA 2.645 54.656 52.037 -0.043 0.000 0.631 142 A CB -0.576 18.298 19.000 -0.209 0.000 0.822 142 A HN 1.137 nan 8.150 nan 0.000 0.447 143 V N -0.758 119.036 119.914 -0.199 0.000 2.490 143 V HA -0.322 3.797 4.120 -0.000 0.000 0.250 143 V C 2.594 178.710 176.094 0.037 0.000 1.061 143 V CA 1.935 64.078 62.300 -0.261 0.000 1.064 143 V CB -1.146 30.496 31.823 -0.301 0.000 0.670 143 V HN 0.749 nan 8.190 nan 0.000 0.461 144 C N 1.227 120.577 119.300 0.083 0.000 2.489 144 C HA -0.051 4.409 4.460 -0.000 0.000 0.279 144 C C 1.996 177.076 174.990 0.149 0.000 1.266 144 C CA 1.182 60.273 59.018 0.121 0.000 1.707 144 C CB -0.825 26.992 27.740 0.128 0.000 2.059 144 C HN 0.879 nan 8.230 nan 0.000 0.481 145 D N -0.935 119.594 120.400 0.216 0.000 2.539 145 D HA 0.135 4.775 4.640 -0.000 0.000 0.232 145 D C 1.584 178.116 176.300 0.386 0.000 1.256 145 D CA 0.641 54.800 54.000 0.266 0.000 0.810 145 D CB -1.092 39.861 40.800 0.256 0.000 1.090 145 D HN 0.309 nan 8.370 nan 0.000 0.519 146 G N 0.896 109.830 108.800 0.224 0.000 2.485 146 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.221 146 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.221 146 G C 1.401 176.030 174.900 -0.452 0.000 1.115 146 G CA 0.892 45.976 45.100 -0.026 0.000 0.751 146 G HN 0.485 nan 8.290 nan 0.000 0.567 147 A N -0.046 122.467 122.820 -0.511 0.000 2.275 147 A HA 0.495 4.815 4.320 -0.000 0.000 0.212 147 A C 1.280 178.724 177.584 -0.233 0.000 1.201 147 A CA 0.542 52.123 52.037 -0.758 0.000 0.843 147 A CB -0.316 18.479 19.000 -0.341 0.000 0.873 147 A HN 0.759 nan 8.150 nan 0.000 0.492 148 V N -3.656 116.220 119.914 -0.064 0.000 2.924 148 V HA 0.251 4.371 4.120 -0.000 0.000 0.305 148 V C -1.540 174.470 176.094 -0.141 0.000 1.073 148 V CA -1.222 61.019 62.300 -0.098 0.000 1.098 148 V CB 0.613 32.345 31.823 -0.152 0.000 1.000 148 V HN 0.120 nan 8.190 nan 0.000 0.484 149 P HA -0.098 nan 4.420 nan 0.000 0.215 149 P C 1.780 178.996 177.300 -0.140 0.000 1.157 149 P CA 1.694 64.735 63.100 -0.099 0.000 0.868 149 P CB -0.039 31.610 31.700 -0.084 0.000 0.788 150 I N -2.256 118.146 120.570 -0.280 0.000 2.290 150 I HA -0.284 3.886 4.170 -0.000 0.000 0.253 150 I C 1.576 177.547 176.117 -0.243 0.000 1.112 150 I CA 1.655 62.744 61.300 -0.352 0.000 1.377 150 I CB -0.726 36.893 38.000 -0.636 0.000 1.060 150 I HN -0.086 nan 8.210 nan 0.000 0.428 151 F N 0.199 120.161 119.950 0.020 0.000 2.754 151 F HA 0.182 4.709 4.527 -0.000 0.000 0.297 151 F C 1.271 177.106 175.800 0.058 0.000 1.122 151 F CA -0.452 57.583 58.000 0.059 0.000 1.400 151 F CB -0.524 38.539 39.000 0.105 0.000 1.117 151 F HN -0.175 nan 8.300 nan 0.000 0.587 152 R N 1.655 122.253 120.500 0.163 0.000 2.421 152 R HA 0.048 4.388 4.340 -0.000 0.000 0.305 152 R C 0.331 176.697 176.300 0.111 0.000 1.039 152 R CA 0.080 56.265 56.100 0.142 0.000 1.003 152 R CB -1.242 29.109 30.300 0.085 0.000 0.959 152 R HN 0.377 nan 8.270 nan 0.000 0.427 153 N N 0.813 119.579 118.700 0.108 0.000 2.828 153 N HA -0.214 4.525 4.740 -0.000 0.000 0.248 153 N C -0.853 174.700 175.510 0.072 0.000 1.044 153 N CA 1.255 54.347 53.050 0.070 0.000 0.851 153 N CB -0.293 38.223 38.487 0.047 0.000 1.136 153 N HN 0.461 nan 8.380 nan 0.000 0.572 154 K N 0.066 120.531 120.400 0.108 0.000 2.177 154 K HA 0.553 4.873 4.320 -0.000 0.000 0.238 154 K C -2.430 174.238 176.600 0.114 0.000 1.015 154 K CA -1.750 54.604 56.287 0.112 0.000 0.922 154 K CB 0.280 32.864 32.500 0.141 0.000 1.127 154 K HN -0.141 nan 8.250 nan 0.000 0.469 155 P HA 0.401 nan 4.420 nan 0.000 0.281 155 P C -0.677 176.735 177.300 0.186 0.000 1.249 155 P CA -0.373 62.824 63.100 0.162 0.000 0.810 155 P CB 0.678 32.550 31.700 0.287 0.000 1.008 156 L N 0.613 121.943 121.223 0.178 0.000 2.409 156 L HA 0.791 5.131 4.340 -0.000 0.000 0.262 156 L C -0.399 176.599 176.870 0.213 0.000 0.992 156 L CA -1.062 53.879 54.840 0.168 0.000 0.817 156 L CB 2.314 44.424 42.059 0.085 0.000 1.350 156 L HN 0.329 nan 8.230 nan 0.000 0.411 157 A N 2.115 125.046 122.820 0.186 0.000 2.350 157 A HA 0.861 5.181 4.320 -0.000 0.000 0.324 157 A C -1.037 176.619 177.584 0.121 0.000 1.118 157 A CA -0.537 51.600 52.037 0.166 0.000 0.783 157 A CB 1.882 20.938 19.000 0.093 0.000 1.236 157 A HN 0.359 nan 8.150 nan 0.000 0.457 158 V N 3.130 123.097 119.914 0.088 0.000 2.448 158 V HA 0.374 4.494 4.120 -0.000 0.000 0.295 158 V C -0.367 175.755 176.094 0.047 0.000 1.025 158 V CA -0.230 62.114 62.300 0.075 0.000 0.859 158 V CB 1.510 33.365 31.823 0.055 0.000 0.988 158 V HN 0.768 nan 8.190 nan 0.000 0.431 159 I N 4.332 124.929 120.570 0.044 0.000 2.331 159 I HA 0.780 4.950 4.170 -0.000 0.000 0.292 159 I C 0.706 176.882 176.117 0.097 0.000 0.998 159 I CA 0.491 61.836 61.300 0.074 0.000 1.267 159 I CB 1.377 39.460 38.000 0.137 0.000 1.386 159 I HN 0.875 nan 8.210 nan 0.000 0.476 160 G N 3.441 112.278 108.800 0.063 0.000 2.361 160 G HA2 0.301 4.261 3.960 -0.000 0.000 0.305 160 G HA3 0.301 4.261 3.960 -0.000 0.000 0.305 160 G C -0.146 174.773 174.900 0.031 0.000 1.367 160 G CA -0.197 44.936 45.100 0.055 0.000 0.951 160 G HN 0.720 nan 8.290 nan 0.000 0.615 161 G N -1.154 107.662 108.800 0.027 0.000 3.146 161 G HA2 0.628 4.588 3.960 -0.000 0.000 0.238 161 G HA3 0.628 4.588 3.960 -0.000 0.000 0.238 161 G C 0.711 175.628 174.900 0.029 0.000 1.022 161 G CA 1.268 46.378 45.100 0.016 0.000 0.880 161 G HN 1.389 nan 8.290 nan 0.000 0.533 162 G N -0.067 108.756 108.800 0.039 0.000 2.583 162 G HA2 0.386 4.346 3.960 -0.000 0.000 0.280 162 G HA3 0.386 4.346 3.960 -0.000 0.000 0.280 162 G C 0.346 175.274 174.900 0.046 0.000 1.376 162 G CA -0.064 45.064 45.100 0.046 0.000 1.043 162 G HN -0.081 nan 8.290 nan 0.000 0.538 163 D N -0.211 120.214 120.400 0.042 0.000 2.123 163 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 163 D C 2.696 179.016 176.300 0.033 0.000 0.992 163 D CA 1.575 55.594 54.000 0.032 0.000 0.833 163 D CB -0.120 40.691 40.800 0.018 0.000 0.954 163 D HN 0.230 nan 8.370 nan 0.000 0.455 164 S N 0.709 116.439 115.700 0.051 0.000 2.370 164 S HA -0.173 4.297 4.470 -0.000 0.000 0.226 164 S C 2.133 176.766 174.600 0.055 0.000 1.033 164 S CA 1.155 59.393 58.200 0.063 0.000 1.011 164 S CB -0.220 63.055 63.200 0.125 0.000 0.852 164 S HN 0.378 nan 8.310 nan 0.000 0.457 165 A N 0.873 123.727 122.820 0.056 0.000 1.859 165 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 165 A C 2.458 180.058 177.584 0.027 0.000 1.198 165 A CA 1.887 53.951 52.037 0.046 0.000 0.629 165 A CB -1.485 17.539 19.000 0.040 0.000 0.830 165 A HN 0.629 nan 8.150 nan 0.000 0.446 166 C N -0.842 118.473 119.300 0.025 0.000 2.403 166 C HA -0.128 4.332 4.460 -0.000 0.000 0.277 166 C C 2.694 177.694 174.990 0.018 0.000 1.248 166 C CA 1.336 60.364 59.018 0.017 0.000 1.762 166 C CB -1.464 26.290 27.740 0.023 0.000 2.014 166 C HN 0.696 nan 8.230 nan 0.000 0.486 167 E N 0.333 120.546 120.200 0.023 0.000 2.028 167 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 167 E C 2.190 178.817 176.600 0.045 0.000 0.984 167 E CA 0.814 57.230 56.400 0.027 0.000 0.800 167 E CB -0.217 29.488 29.700 0.008 0.000 0.758 167 E HN 0.627 nan 8.360 nan 0.000 0.448 168 E N 0.352 120.565 120.200 0.022 0.000 2.130 168 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 168 E C 1.950 178.549 176.600 -0.002 0.000 0.998 168 E CA 1.009 57.412 56.400 0.005 0.000 0.806 168 E CB -0.065 29.630 29.700 -0.010 0.000 0.738 168 E HN 0.207 nan 8.360 nan 0.000 0.459 169 A N 0.748 123.561 122.820 -0.012 0.000 1.903 169 A HA -0.133 4.187 4.320 -0.000 0.000 0.213 169 A C 2.082 179.644 177.584 -0.036 0.000 1.185 169 A CA 0.637 52.648 52.037 -0.043 0.000 0.628 169 A CB -0.158 18.820 19.000 -0.036 0.000 0.830 169 A HN 0.082 nan 8.150 nan 0.000 0.446 170 Q N -1.229 118.568 119.800 -0.005 0.000 2.030 170 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 170 Q C 1.934 177.930 176.000 -0.006 0.000 0.986 170 Q CA 1.798 57.594 55.803 -0.011 0.000 0.843 170 Q CB -0.472 28.273 28.738 0.012 0.000 0.904 170 Q HN 0.703 nan 8.270 nan 0.000 0.420 171 F N 1.104 120.999 119.950 -0.091 0.000 2.126 171 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 171 F C 2.089 177.824 175.800 -0.107 0.000 1.096 171 F CA 1.132 59.080 58.000 -0.087 0.000 1.255 171 F CB -0.169 38.805 39.000 -0.044 0.000 0.997 171 F HN -0.008 nan 8.300 nan 0.000 0.479 172 L N -0.267 120.962 121.223 0.010 0.000 2.141 172 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 172 L C 2.497 179.296 176.870 -0.117 0.000 1.094 172 L CA 1.526 56.335 54.840 -0.051 0.000 0.763 172 L CB -1.271 40.664 42.059 -0.206 0.000 0.908 172 L HN 0.294 nan 8.230 nan 0.000 0.437 173 T N -2.902 111.559 114.554 -0.156 0.000 2.996 173 T HA -0.216 4.134 4.350 -0.000 0.000 0.271 173 T C 1.641 176.184 174.700 -0.263 0.000 1.126 173 T CA 1.087 63.083 62.100 -0.174 0.000 1.103 173 T CB -0.280 68.497 68.868 -0.151 0.000 0.870 173 T HN 0.321 nan 8.240 nan 0.000 0.528 174 K N -0.250 119.863 120.400 -0.479 0.000 2.148 174 K HA -0.010 4.310 4.320 -0.000 0.000 0.204 174 K C 1.497 177.719 176.600 -0.630 0.000 1.050 174 K CA 1.460 57.327 56.287 -0.699 0.000 0.942 174 K CB -0.145 31.593 32.500 -1.271 0.000 0.724 174 K HN 0.517 nan 8.250 nan 0.000 0.446 175 Y N -0.406 119.804 120.300 -0.150 0.000 2.506 175 Y HA 0.238 4.788 4.550 -0.000 0.000 0.287 175 Y C 1.567 177.447 175.900 -0.033 0.000 1.147 175 Y CA -0.220 57.837 58.100 -0.071 0.000 1.241 175 Y CB -0.582 37.857 38.460 -0.035 0.000 1.279 175 Y HN -0.074 nan 8.280 nan 0.000 0.527 176 G N 0.026 108.897 108.800 0.118 0.000 2.599 176 G HA2 0.306 4.265 3.960 -0.000 0.000 0.264 176 G HA3 0.306 4.265 3.960 -0.000 0.000 0.264 176 G C 0.796 175.697 174.900 0.003 0.000 1.200 176 G CA 0.183 45.325 45.100 0.069 0.000 0.896 176 G HN 0.269 nan 8.290 nan 0.000 0.536 177 S N -1.252 114.451 115.700 0.004 0.000 2.501 177 S HA 0.245 4.715 4.470 -0.000 0.000 0.220 177 S C 0.712 175.262 174.600 -0.082 0.000 0.997 177 S CA 0.492 58.675 58.200 -0.027 0.000 0.919 177 S CB 0.218 63.417 63.200 -0.002 0.000 0.778 177 S HN 0.366 nan 8.310 nan 0.000 0.523 178 K N 0.856 121.186 120.400 -0.117 0.000 2.570 178 K HA 0.499 4.819 4.320 -0.000 0.000 0.256 178 K C -2.217 174.205 176.600 -0.297 0.000 0.939 178 K CA -0.377 55.753 56.287 -0.262 0.000 0.833 178 K CB 2.193 34.500 32.500 -0.323 0.000 1.318 178 K HN 0.019 nan 8.250 nan 0.000 0.433 179 V N 4.842 124.542 119.914 -0.357 0.000 2.444 179 V HA 0.527 4.647 4.120 -0.000 0.000 0.294 179 V C -0.754 175.116 176.094 -0.374 0.000 1.022 179 V CA -0.767 61.376 62.300 -0.262 0.000 0.850 179 V CB 1.181 32.916 31.823 -0.147 0.000 0.992 179 V HN 0.533 nan 8.190 nan 0.000 0.426 180 F N 4.665 124.595 119.950 -0.033 0.000 2.391 180 F HA 0.513 5.040 4.527 -0.000 0.000 0.359 180 F C 0.612 176.378 175.800 -0.057 0.000 1.122 180 F CA -0.496 57.475 58.000 -0.047 0.000 1.120 180 F CB 1.299 40.275 39.000 -0.040 0.000 1.142 180 F HN 0.273 nan 8.300 nan 0.000 0.483 181 M N 5.623 125.261 119.600 0.063 0.000 2.264 181 M HA 0.228 4.708 4.480 -0.000 0.000 0.340 181 M C -0.721 175.561 176.300 -0.030 0.000 1.420 181 M CA -0.022 55.277 55.300 -0.002 0.000 1.254 181 M CB 0.221 32.780 32.600 -0.069 0.000 1.575 181 M HN 0.401 nan 8.290 nan 0.000 0.452 182 L N 4.986 126.209 121.223 0.000 0.000 2.334 182 L HA 0.312 4.652 4.340 -0.000 0.000 0.286 182 L C -0.473 176.382 176.870 -0.025 0.000 1.108 182 L CA -0.624 54.205 54.840 -0.019 0.000 0.875 182 L CB -0.199 41.861 42.059 0.001 0.000 1.246 182 L HN 0.356 nan 8.230 nan 0.000 0.439 183 V N 3.894 123.769 119.914 -0.064 0.000 2.427 183 V HA 0.256 4.376 4.120 -0.000 0.000 0.286 183 V C 1.133 177.244 176.094 0.029 0.000 1.034 183 V CA -0.513 61.772 62.300 -0.024 0.000 0.893 183 V CB 1.905 33.692 31.823 -0.059 0.000 0.982 183 V HN 0.755 nan 8.190 nan 0.000 0.452 184 R N 3.358 123.876 120.500 0.030 0.000 2.127 184 R HA 0.111 4.451 4.340 -0.000 0.000 0.217 184 R C 0.850 177.179 176.300 0.049 0.000 1.074 184 R CA 0.655 56.777 56.100 0.036 0.000 0.991 184 R CB 0.274 30.590 30.300 0.026 0.000 0.895 184 R HN 0.645 nan 8.270 nan 0.000 0.450 185 K N 0.553 120.969 120.400 0.028 0.000 2.362 185 K HA 0.013 4.332 4.320 -0.000 0.000 0.245 185 K C 0.427 177.089 176.600 0.103 0.000 1.040 185 K CA 0.061 56.356 56.287 0.013 0.000 0.961 185 K CB 0.462 32.846 32.500 -0.194 0.000 1.252 185 K HN 0.061 nan 8.250 nan 0.000 0.503 186 D N -0.206 120.274 120.400 0.132 0.000 2.339 186 D HA -0.060 4.580 4.640 -0.000 0.000 0.217 186 D C -0.004 176.238 176.300 -0.096 0.000 1.050 186 D CA 0.524 54.579 54.000 0.091 0.000 0.856 186 D CB 0.020 40.872 40.800 0.087 0.000 0.922 186 D HN 0.560 nan 8.370 nan 0.000 0.518 187 H N -2.050 116.970 119.070 -0.084 0.000 3.037 187 H HA 0.445 5.001 4.556 -0.000 0.000 0.355 187 H C -1.242 174.176 175.328 0.150 0.000 1.263 187 H CA -1.097 54.884 56.048 -0.111 0.000 1.129 187 H CB 0.361 30.070 29.762 -0.087 0.000 1.861 187 H HN -0.126 nan 8.280 nan 0.000 0.546 188 L N 1.491 122.818 121.223 0.173 0.000 2.379 188 L HA 0.409 4.749 4.340 -0.000 0.000 0.269 188 L C 1.542 178.470 176.870 0.097 0.000 1.084 188 L CA -0.720 54.194 54.840 0.123 0.000 0.802 188 L CB 1.366 43.535 42.059 0.183 0.000 1.175 188 L HN 0.745 nan 8.230 nan 0.000 0.448 189 R N 1.398 121.931 120.500 0.055 0.000 2.432 189 R HA 0.420 4.760 4.340 -0.000 0.000 0.260 189 R C 0.367 176.712 176.300 0.074 0.000 0.935 189 R CA -0.256 55.900 56.100 0.092 0.000 1.080 189 R CB 0.127 30.467 30.300 0.066 0.000 1.155 189 R HN 0.520 nan 8.270 nan 0.000 0.531 190 A N 1.831 124.691 122.820 0.067 0.000 2.409 190 A HA 0.262 4.582 4.320 -0.000 0.000 0.246 190 A C 0.530 178.145 177.584 0.052 0.000 1.099 190 A CA 0.089 52.158 52.037 0.053 0.000 0.789 190 A CB 0.217 19.247 19.000 0.050 0.000 1.053 190 A HN 0.546 nan 8.150 nan 0.000 0.503 191 S N -0.141 115.581 115.700 0.037 0.000 2.569 191 S HA 0.083 4.553 4.470 -0.000 0.000 0.274 191 S C 1.122 175.742 174.600 0.034 0.000 1.353 191 S CA 0.413 58.631 58.200 0.030 0.000 1.023 191 S CB 0.157 63.368 63.200 0.018 0.000 0.876 191 S HN 0.728 nan 8.310 nan 0.000 0.540 192 T N 2.549 117.120 114.554 0.029 0.000 2.699 192 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 192 T C 1.743 176.457 174.700 0.024 0.000 1.036 192 T CA 1.611 63.728 62.100 0.028 0.000 1.147 192 T CB -0.432 68.448 68.868 0.021 0.000 0.862 192 T HN 0.587 nan 8.240 nan 0.000 0.446 193 I N 1.089 121.670 120.570 0.018 0.000 2.127 193 I HA -0.105 4.065 4.170 -0.000 0.000 0.241 193 I C 2.386 178.513 176.117 0.017 0.000 1.075 193 I CA 1.290 62.599 61.300 0.014 0.000 1.334 193 I CB -1.224 36.781 38.000 0.009 0.000 1.040 193 I HN 0.237 nan 8.210 nan 0.000 0.405 194 M N 0.055 119.667 119.600 0.019 0.000 2.159 194 M HA -0.196 4.284 4.480 -0.000 0.000 0.263 194 M C 2.275 178.592 176.300 0.029 0.000 1.063 194 M CA 1.559 56.872 55.300 0.021 0.000 1.110 194 M CB -1.187 31.426 32.600 0.022 0.000 1.374 194 M HN 0.368 nan 8.290 nan 0.000 0.411 195 Q N -0.117 119.707 119.800 0.039 0.000 2.050 195 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 195 Q C 2.099 178.126 176.000 0.045 0.000 0.980 195 Q CA 1.396 57.231 55.803 0.054 0.000 0.840 195 Q CB -0.163 28.617 28.738 0.070 0.000 0.898 195 Q HN 0.522 nan 8.270 nan 0.000 0.424 196 K N 0.573 120.993 120.400 0.034 0.000 2.032 196 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 196 K C 2.154 178.764 176.600 0.017 0.000 1.048 196 K CA 1.185 57.487 56.287 0.025 0.000 0.927 196 K CB -0.185 32.327 32.500 0.019 0.000 0.712 196 K HN 0.109 nan 8.250 nan 0.000 0.441 197 R N 0.403 120.911 120.500 0.013 0.000 2.103 197 R HA -0.162 4.177 4.340 -0.000 0.000 0.242 197 R C 2.420 178.720 176.300 0.001 0.000 1.142 197 R CA 1.514 57.617 56.100 0.005 0.000 0.960 197 R CB -0.415 29.888 30.300 0.005 0.000 0.858 197 R HN 0.245 nan 8.270 nan 0.000 0.439 198 A N 1.098 123.923 122.820 0.008 0.000 1.898 198 A HA -0.175 4.144 4.320 -0.000 0.000 0.216 198 A C 1.833 179.416 177.584 -0.001 0.000 1.181 198 A CA 1.354 53.391 52.037 -0.000 0.000 0.620 198 A CB -0.274 18.731 19.000 0.009 0.000 0.819 198 A HN 0.337 nan 8.150 nan 0.000 0.442 199 E N -0.178 120.032 120.200 0.018 0.000 2.204 199 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 199 E C 1.771 178.374 176.600 0.006 0.000 0.989 199 E CA 1.068 57.481 56.400 0.022 0.000 0.824 199 E CB -0.056 29.672 29.700 0.045 0.000 0.756 199 E HN 0.575 nan 8.360 nan 0.000 0.477 200 K N 0.561 120.960 120.400 -0.001 0.000 2.314 200 K HA 0.019 4.339 4.320 -0.000 0.000 0.198 200 K C 0.749 177.335 176.600 -0.022 0.000 1.045 200 K CA -0.077 56.205 56.287 -0.009 0.000 0.988 200 K CB 0.077 32.572 32.500 -0.009 0.000 0.783 200 K HN -0.028 nan 8.250 nan 0.000 0.484 201 N N 2.184 120.867 118.700 -0.030 0.000 2.438 201 N HA -0.066 4.674 4.740 -0.000 0.000 0.267 201 N C 0.353 175.829 175.510 -0.056 0.000 1.222 201 N CA 0.459 53.480 53.050 -0.047 0.000 0.930 201 N CB 1.272 39.726 38.487 -0.055 0.000 1.083 201 N HN -0.008 nan 8.380 nan 0.000 0.476 202 E N 2.743 122.908 120.200 -0.058 0.000 2.204 202 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 202 E C 0.600 177.148 176.600 -0.087 0.000 0.989 202 E CA 1.282 57.645 56.400 -0.061 0.000 0.824 202 E CB 0.223 29.890 29.700 -0.054 0.000 0.756 202 E HN 0.572 nan 8.360 nan 0.000 0.477 203 K N -0.330 120.007 120.400 -0.105 0.000 2.387 203 K HA 0.210 4.530 4.320 -0.000 0.000 0.198 203 K C -0.033 176.453 176.600 -0.190 0.000 1.022 203 K CA 0.067 56.269 56.287 -0.143 0.000 1.128 203 K CB 0.763 33.184 32.500 -0.131 0.000 0.853 203 K HN 0.123 nan 8.250 nan 0.000 0.523 204 I N 1.180 121.657 120.570 -0.155 0.000 2.404 204 I HA 0.182 4.352 4.170 -0.000 0.000 0.293 204 I C -0.444 175.580 176.117 -0.155 0.000 0.992 204 I CA -0.658 60.542 61.300 -0.166 0.000 1.149 204 I CB 1.865 39.802 38.000 -0.105 0.000 1.315 204 I HN -0.011 nan 8.210 nan 0.000 0.446 205 E N 6.986 127.073 120.200 -0.189 0.000 2.218 205 E HA 0.474 4.824 4.350 -0.000 0.000 0.263 205 E C -1.271 175.300 176.600 -0.047 0.000 0.879 205 E CA -0.670 55.674 56.400 -0.094 0.000 0.762 205 E CB 1.669 31.335 29.700 -0.057 0.000 1.166 205 E HN 0.483 nan 8.360 nan 0.000 0.415 206 I N 5.654 126.170 120.570 -0.090 0.000 2.325 206 I HA 0.191 4.360 4.170 -0.000 0.000 0.291 206 I C -0.266 175.680 176.117 -0.286 0.000 1.019 206 I CA -0.445 60.706 61.300 -0.250 0.000 1.302 206 I CB 0.691 38.460 38.000 -0.384 0.000 1.401 206 I HN 0.399 nan 8.210 nan 0.000 0.485 207 L N 7.746 128.816 121.223 -0.254 0.000 2.283 207 L HA 0.403 4.743 4.340 -0.000 0.000 0.281 207 L C -0.391 176.337 176.870 -0.237 0.000 1.033 207 L CA -0.583 54.164 54.840 -0.156 0.000 0.848 207 L CB 0.135 42.172 42.059 -0.037 0.000 1.226 207 L HN 0.484 nan 8.230 nan 0.000 0.429 208 Y N 1.836 122.159 120.300 0.038 0.000 2.258 208 Y HA -0.023 4.527 4.550 -0.000 0.000 0.345 208 Y C 1.296 177.210 175.900 0.022 0.000 1.303 208 Y CA 0.166 58.282 58.100 0.027 0.000 1.537 208 Y CB 0.272 38.752 38.460 0.034 0.000 1.383 208 Y HN 0.595 nan 8.280 nan 0.000 0.606 209 N N -1.233 117.595 118.700 0.214 0.000 2.696 209 N HA -0.193 4.546 4.740 -0.000 0.000 0.249 209 N C -1.317 174.235 175.510 0.071 0.000 1.090 209 N CA 0.854 53.975 53.050 0.119 0.000 0.716 209 N CB -1.156 37.397 38.487 0.110 0.000 1.020 209 N HN 0.412 nan 8.380 nan 0.000 0.548 210 T N -0.180 114.405 114.554 0.052 0.000 2.841 210 T HA 0.657 5.007 4.350 -0.000 0.000 0.283 210 T C -0.209 174.503 174.700 0.019 0.000 1.000 210 T CA -0.565 61.548 62.100 0.022 0.000 0.977 210 T CB 2.732 71.599 68.868 -0.003 0.000 0.979 210 T HN -0.080 nan 8.240 nan 0.000 0.446 211 V N 1.681 121.605 119.914 0.016 0.000 2.876 211 V HA 0.799 4.919 4.120 -0.000 0.000 0.312 211 V C -0.228 175.877 176.094 0.018 0.000 1.085 211 V CA -1.075 61.239 62.300 0.024 0.000 0.945 211 V CB 2.069 33.908 31.823 0.026 0.000 1.017 211 V HN 1.119 nan 8.190 nan 0.000 0.428 212 A N 3.738 126.576 122.820 0.030 0.000 2.331 212 A HA 0.732 5.052 4.320 -0.000 0.000 0.283 212 A C 0.329 177.935 177.584 0.036 0.000 1.142 212 A CA -0.202 51.850 52.037 0.025 0.000 0.812 212 A CB 0.555 19.577 19.000 0.037 0.000 1.074 212 A HN 0.879 nan 8.150 nan 0.000 0.497 213 L N 0.515 121.753 121.223 0.025 0.000 2.575 213 L HA 0.357 4.697 4.340 -0.000 0.000 0.228 213 L C 0.730 177.625 176.870 0.042 0.000 1.075 213 L CA 0.530 55.389 54.840 0.031 0.000 0.867 213 L CB 0.330 42.401 42.059 0.019 0.000 1.097 213 L HN 0.843 nan 8.230 nan 0.000 0.485 214 E N -0.079 120.145 120.200 0.039 0.000 2.451 214 E HA 0.445 4.794 4.350 -0.000 0.000 0.295 214 E C -1.691 174.933 176.600 0.041 0.000 0.966 214 E CA -0.426 56.005 56.400 0.052 0.000 0.808 214 E CB 1.766 31.491 29.700 0.043 0.000 1.242 214 E HN -0.015 nan 8.360 nan 0.000 0.412 215 A N 4.037 126.904 122.820 0.079 0.000 2.274 215 A HA 0.602 4.921 4.320 -0.000 0.000 0.309 215 A C -0.623 176.968 177.584 0.012 0.000 1.226 215 A CA -0.338 51.726 52.037 0.045 0.000 0.853 215 A CB 0.635 19.724 19.000 0.149 0.000 1.146 215 A HN 0.461 nan 8.150 nan 0.000 0.518 216 K N 1.014 121.312 120.400 -0.172 0.000 2.318 216 K HA 0.762 5.082 4.320 -0.000 0.000 0.249 216 K C 0.039 176.334 176.600 -0.509 0.000 0.942 216 K CA -0.296 55.878 56.287 -0.187 0.000 0.808 216 K CB 2.560 35.004 32.500 -0.092 0.000 1.189 216 K HN 1.008 nan 8.250 nan 0.000 0.428 217 G N 0.882 109.487 108.800 -0.326 0.000 2.488 217 G HA2 0.194 4.154 3.960 -0.000 0.000 0.301 217 G HA3 0.194 4.154 3.960 -0.000 0.000 0.301 217 G C -1.623 173.332 174.900 0.091 0.000 1.339 217 G CA -0.923 44.026 45.100 -0.252 0.000 0.803 217 G HN 0.672 nan 8.290 nan 0.000 0.482 218 D N -0.896 119.566 120.400 0.103 0.000 2.352 218 D HA 0.389 5.029 4.640 -0.000 0.000 0.238 218 D C 1.371 177.839 176.300 0.279 0.000 1.286 218 D CA 0.340 54.427 54.000 0.145 0.000 0.923 218 D CB 0.520 41.372 40.800 0.088 0.000 1.146 218 D HN 0.722 nan 8.370 nan 0.000 0.471 219 G N -2.219 106.676 108.800 0.159 0.000 3.327 219 G HA2 0.327 4.287 3.960 -0.000 0.000 0.240 219 G HA3 0.327 4.287 3.960 -0.000 0.000 0.240 219 G C 0.877 175.795 174.900 0.030 0.000 1.222 219 G CA 0.220 45.366 45.100 0.078 0.000 0.871 219 G HN 0.607 nan 8.290 nan 0.000 0.525 220 K N -0.601 119.882 120.400 0.137 0.000 2.464 220 K HA 0.684 5.004 4.320 -0.000 0.000 0.206 220 K C -0.023 176.667 176.600 0.151 0.000 1.186 220 K CA 0.148 56.483 56.287 0.081 0.000 0.990 220 K CB 0.540 33.066 32.500 0.044 0.000 1.003 220 K HN 0.318 nan 8.250 nan 0.000 0.562 221 L N 0.326 121.738 121.223 0.315 0.000 2.611 221 L HA 0.495 4.835 4.340 -0.000 0.000 0.260 221 L C -1.231 175.702 176.870 0.104 0.000 0.924 221 L CA -0.694 54.279 54.840 0.222 0.000 0.901 221 L CB 2.170 44.273 42.059 0.073 0.000 1.369 221 L HN 0.267 nan 8.230 nan 0.000 0.415 222 L N 3.803 124.988 121.223 -0.063 0.000 2.461 222 L HA 0.336 4.675 4.340 -0.000 0.000 0.272 222 L C 0.509 177.243 176.870 -0.226 0.000 1.197 222 L CA 0.809 55.368 54.840 -0.468 0.000 0.836 222 L CB 0.446 42.346 42.059 -0.265 0.000 1.105 222 L HN 0.917 nan 8.230 nan 0.000 0.477 223 N N 1.615 120.164 118.700 -0.252 0.000 1.941 223 N HA 0.363 5.102 4.740 -0.000 0.000 0.229 223 N C -0.767 174.683 175.510 -0.101 0.000 1.397 223 N CA 0.267 53.245 53.050 -0.120 0.000 0.824 223 N CB 0.688 39.124 38.487 -0.085 0.000 1.083 223 N HN 0.638 nan 8.380 nan 0.000 0.488 224 A N 0.196 122.931 122.820 -0.141 0.000 2.606 224 A HA 0.724 5.043 4.320 -0.000 0.000 0.293 224 A C -2.015 175.499 177.584 -0.117 0.000 1.082 224 A CA -0.683 51.289 52.037 -0.109 0.000 0.685 224 A CB 1.061 20.007 19.000 -0.090 0.000 1.284 224 A HN 0.093 nan 8.150 nan 0.000 0.408 225 L N 1.172 122.335 121.223 -0.100 0.000 2.356 225 L HA 0.549 4.889 4.340 -0.000 0.000 0.277 225 L C 0.268 177.095 176.870 -0.072 0.000 0.996 225 L CA -0.635 54.157 54.840 -0.081 0.000 0.822 225 L CB 1.979 43.989 42.059 -0.082 0.000 1.256 225 L HN 0.874 nan 8.230 nan 0.000 0.413 226 R N 4.496 124.970 120.500 -0.043 0.000 2.296 226 R HA 0.466 4.806 4.340 -0.000 0.000 0.323 226 R C -0.626 175.656 176.300 -0.030 0.000 1.067 226 R CA -0.104 55.976 56.100 -0.034 0.000 0.946 226 R CB 0.340 30.632 30.300 -0.013 0.000 0.991 226 R HN 0.581 nan 8.270 nan 0.000 0.448 227 I N -0.029 120.515 120.570 -0.044 0.000 2.740 227 I HA 0.568 4.738 4.170 -0.000 0.000 0.303 227 I C -1.187 174.914 176.117 -0.027 0.000 1.044 227 I CA -1.122 60.155 61.300 -0.038 0.000 1.064 227 I CB 2.236 40.197 38.000 -0.065 0.000 1.249 227 I HN 0.429 nan 8.210 nan 0.000 0.433 228 K N 3.397 123.790 120.400 -0.012 0.000 2.345 228 K HA 0.305 4.625 4.320 -0.000 0.000 0.255 228 K C -1.072 175.529 176.600 0.001 0.000 0.934 228 K CA -0.651 55.633 56.287 -0.004 0.000 0.801 228 K CB 1.408 33.911 32.500 0.005 0.000 1.137 228 K HN 0.758 nan 8.250 nan 0.000 0.424 229 N N 3.086 121.788 118.700 0.003 0.000 2.415 229 N HA 0.045 4.785 4.740 -0.000 0.000 0.246 229 N C -0.030 175.494 175.510 0.023 0.000 1.078 229 N CA 0.049 53.109 53.050 0.017 0.000 0.942 229 N CB 1.295 39.794 38.487 0.019 0.000 1.140 229 N HN 0.625 nan 8.380 nan 0.000 0.501 230 T N 2.678 117.249 114.554 0.029 0.000 2.962 230 T HA -0.103 4.247 4.350 -0.000 0.000 0.270 230 T C 1.574 176.292 174.700 0.029 0.000 1.088 230 T CA 1.006 63.123 62.100 0.028 0.000 1.127 230 T CB 0.351 69.238 68.868 0.032 0.000 0.883 230 T HN 0.519 nan 8.240 nan 0.000 0.493 231 K N 1.016 121.438 120.400 0.036 0.000 2.137 231 K HA 0.083 4.403 4.320 -0.000 0.000 0.202 231 K C 1.971 178.588 176.600 0.028 0.000 1.052 231 K CA 0.731 57.039 56.287 0.036 0.000 0.961 231 K CB 0.128 32.656 32.500 0.047 0.000 0.741 231 K HN 0.160 nan 8.250 nan 0.000 0.452 232 K N 0.516 120.933 120.400 0.028 0.000 2.400 232 K HA 0.089 4.409 4.320 -0.000 0.000 0.194 232 K C -0.197 176.413 176.600 0.016 0.000 1.033 232 K CA 0.143 56.443 56.287 0.022 0.000 1.021 232 K CB 0.218 32.731 32.500 0.022 0.000 0.808 232 K HN 0.191 nan 8.250 nan 0.000 0.505 233 N N 2.336 121.046 118.700 0.016 0.000 2.716 233 N HA -0.202 4.538 4.740 -0.000 0.000 0.250 233 N C -1.050 174.465 175.510 0.008 0.000 1.033 233 N CA 1.073 54.130 53.050 0.012 0.000 0.727 233 N CB -1.125 37.368 38.487 0.011 0.000 0.950 233 N HN 0.466 nan 8.380 nan 0.000 0.541 234 E N 0.268 120.472 120.200 0.006 0.000 2.248 234 E HA 0.327 4.677 4.350 -0.000 0.000 0.267 234 E C -0.641 175.956 176.600 -0.004 0.000 0.877 234 E CA -0.489 55.912 56.400 0.001 0.000 0.759 234 E CB 1.627 31.328 29.700 0.001 0.000 1.182 234 E HN 0.149 nan 8.360 nan 0.000 0.418 235 E N 1.231 121.426 120.200 -0.008 0.000 2.191 235 E HA 0.417 4.767 4.350 -0.000 0.000 0.274 235 E C -0.721 175.864 176.600 -0.024 0.000 0.948 235 E CA -0.570 55.821 56.400 -0.015 0.000 0.802 235 E CB 2.260 31.954 29.700 -0.010 0.000 1.137 235 E HN 0.250 nan 8.360 nan 0.000 0.397 236 T N 0.965 115.496 114.554 -0.038 0.000 2.900 236 T HA 0.185 4.534 4.350 -0.000 0.000 0.303 236 T C -1.528 173.134 174.700 -0.064 0.000 1.142 236 T CA -0.980 61.089 62.100 -0.050 0.000 1.007 236 T CB 1.189 70.019 68.868 -0.063 0.000 1.156 236 T HN 0.212 nan 8.240 nan 0.000 0.490 237 D N 3.463 123.825 120.400 -0.063 0.000 2.365 237 D HA 0.258 4.898 4.640 -0.000 0.000 0.237 237 D C -0.171 176.062 176.300 -0.111 0.000 1.190 237 D CA -0.198 53.758 54.000 -0.074 0.000 0.867 237 D CB 1.088 41.855 40.800 -0.055 0.000 1.050 237 D HN 0.392 nan 8.370 nan 0.000 0.491 238 L N 5.263 126.394 121.223 -0.154 0.000 2.278 238 L HA 0.351 4.691 4.340 -0.000 0.000 0.287 238 L C -2.565 174.201 176.870 -0.174 0.000 1.072 238 L CA -1.498 53.196 54.840 -0.242 0.000 0.819 238 L CB 0.870 42.710 42.059 -0.365 0.000 1.176 238 L HN 0.041 nan 8.230 nan 0.000 0.435 239 P HA 0.330 nan 4.420 nan 0.000 0.276 239 P C -1.297 176.001 177.300 -0.003 0.000 1.235 239 P CA -0.175 62.892 63.100 -0.056 0.000 0.772 239 P CB 1.375 33.063 31.700 -0.019 0.000 0.871 240 V N 2.553 122.474 119.914 0.012 0.000 2.950 240 V HA 0.085 4.205 4.120 -0.000 0.000 0.295 240 V C 0.609 176.735 176.094 0.053 0.000 1.297 240 V CA -0.157 62.183 62.300 0.067 0.000 0.962 240 V CB 2.199 34.051 31.823 0.048 0.000 1.081 240 V HN 0.409 nan 8.190 nan 0.000 0.432 241 S N 2.238 118.009 115.700 0.117 0.000 2.517 241 S HA 0.361 4.831 4.470 -0.000 0.000 0.214 241 S C 0.497 175.248 174.600 0.252 0.000 0.991 241 S CA 0.547 58.831 58.200 0.141 0.000 0.906 241 S CB 0.757 64.052 63.200 0.158 0.000 0.789 241 S HN 1.110 nan 8.310 nan 0.000 0.513 242 G N 1.175 110.101 108.800 0.211 0.000 2.731 242 G HA2 0.609 4.569 3.960 -0.000 0.000 0.298 242 G HA3 0.609 4.569 3.960 -0.000 0.000 0.298 242 G C -1.942 172.915 174.900 -0.071 0.000 1.424 242 G CA -0.499 44.656 45.100 0.091 0.000 1.029 242 G HN 0.142 nan 8.290 nan 0.000 0.518 243 L N 1.439 122.474 121.223 -0.312 0.000 2.381 243 L HA 0.870 5.210 4.340 -0.000 0.000 0.274 243 L C -1.777 174.670 176.870 -0.705 0.000 0.988 243 L CA -1.227 53.412 54.840 -0.335 0.000 0.824 243 L CB 1.290 43.157 42.059 -0.320 0.000 1.263 243 L HN 0.349 nan 8.230 nan 0.000 0.410 244 F N 4.696 124.458 119.950 -0.313 0.000 2.444 244 F HA 0.487 5.014 4.527 -0.000 0.000 0.342 244 F C -0.746 174.944 175.800 -0.184 0.000 1.121 244 F CA -0.362 57.500 58.000 -0.230 0.000 0.997 244 F CB 1.306 40.213 39.000 -0.155 0.000 1.130 244 F HN 0.306 nan 8.300 nan 0.000 0.454 245 Y N 1.822 122.201 120.300 0.131 0.000 2.350 245 Y HA 0.539 5.089 4.550 -0.000 0.000 0.340 245 Y C 0.342 176.286 175.900 0.073 0.000 1.006 245 Y CA -0.960 57.184 58.100 0.073 0.000 1.166 245 Y CB 1.469 39.944 38.460 0.024 0.000 1.168 245 Y HN 0.650 nan 8.280 nan 0.000 0.502 246 A N 5.127 128.073 122.820 0.209 0.000 3.248 246 A HA 0.382 4.702 4.320 -0.000 0.000 0.315 246 A C 0.301 177.938 177.584 0.087 0.000 0.974 246 A CA -0.416 51.700 52.037 0.132 0.000 0.939 246 A CB -1.031 18.041 19.000 0.120 0.000 1.061 246 A HN 0.877 nan 8.150 nan 0.000 0.481 247 I N -2.679 117.918 120.570 0.046 0.000 3.927 247 I HA 0.620 4.789 4.170 -0.000 0.000 0.332 247 I C 0.552 176.639 176.117 -0.051 0.000 1.485 247 I CA 0.117 61.419 61.300 0.005 0.000 1.131 247 I CB 0.175 38.175 38.000 -0.001 0.000 1.092 247 I HN 0.566 nan 8.210 nan 0.000 0.410 248 G N 1.026 109.762 108.800 -0.106 0.000 2.462 248 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.685 248 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.685 248 G C -1.431 173.282 174.900 -0.310 0.000 1.295 248 G CA -0.848 44.227 45.100 -0.040 0.000 0.941 248 G HN 0.553 nan 8.290 nan 0.000 0.554 249 H N -1.397 117.720 119.070 0.078 0.000 2.928 249 H HA 0.766 5.322 4.556 -0.000 0.000 0.371 249 H C -0.356 174.962 175.328 -0.016 0.000 1.186 249 H CA -0.119 55.966 56.048 0.061 0.000 1.134 249 H CB 2.301 32.152 29.762 0.148 0.000 1.824 249 H HN 0.513 nan 8.280 nan 0.000 0.554 250 T N 4.346 118.930 114.554 0.050 0.000 3.155 250 T HA 0.235 4.585 4.350 -0.000 0.000 0.384 250 T C -2.680 171.944 174.700 -0.126 0.000 1.351 250 T CA -1.402 60.667 62.100 -0.051 0.000 1.198 250 T CB 0.394 69.239 68.868 -0.038 0.000 1.106 250 T HN 0.327 nan 8.240 nan 0.000 0.564 251 P HA 0.138 nan 4.420 nan 0.000 0.262 251 P C -0.191 177.008 177.300 -0.167 0.000 1.199 251 P CA -0.205 62.678 63.100 -0.362 0.000 0.763 251 P CB 0.380 31.660 31.700 -0.699 0.000 0.790 252 A N 3.396 126.160 122.820 -0.093 0.000 3.063 252 A HA 0.233 4.553 4.320 -0.000 0.000 0.263 252 A C 1.244 178.809 177.584 -0.031 0.000 1.736 252 A CA 0.109 52.118 52.037 -0.046 0.000 1.408 252 A CB -1.121 17.869 19.000 -0.017 0.000 1.108 252 A HN 0.573 nan 8.150 nan 0.000 0.621 253 T N -2.832 111.694 114.554 -0.047 0.000 3.085 253 T HA 0.149 4.499 4.350 -0.000 0.000 0.264 253 T C 1.354 176.035 174.700 -0.032 0.000 1.019 253 T CA 0.216 62.302 62.100 -0.024 0.000 0.910 253 T CB -0.077 68.773 68.868 -0.030 0.000 1.059 253 T HN 0.513 nan 8.240 nan 0.000 0.542 254 K N 2.065 122.443 120.400 -0.035 0.000 2.044 254 K HA -0.101 4.219 4.320 -0.000 0.000 0.210 254 K C 2.219 178.797 176.600 -0.035 0.000 1.049 254 K CA 2.048 58.313 56.287 -0.037 0.000 0.927 254 K CB -0.572 31.908 32.500 -0.034 0.000 0.713 254 K HN 0.686 nan 8.250 nan 0.000 0.443 255 I N -0.652 119.904 120.570 -0.024 0.000 2.657 255 I HA -0.125 4.044 4.170 -0.000 0.000 0.261 255 I C 1.419 177.512 176.117 -0.039 0.000 1.212 255 I CA 1.198 62.486 61.300 -0.019 0.000 1.453 255 I CB -0.315 37.686 38.000 0.001 0.000 1.092 255 I HN 0.038 nan 8.210 nan 0.000 0.452 256 V N -1.595 118.281 119.914 -0.063 0.000 3.380 256 V HA 0.563 4.682 4.120 -0.000 0.000 0.307 256 V C 1.254 177.263 176.094 -0.140 0.000 1.434 256 V CA -0.269 61.944 62.300 -0.146 0.000 1.075 256 V CB -0.897 30.765 31.823 -0.267 0.000 0.954 256 V HN 0.304 nan 8.190 nan 0.000 0.444 257 A N 1.270 124.038 122.820 -0.088 0.000 2.591 257 A HA 0.416 4.736 4.320 -0.000 0.000 0.244 257 A C 1.776 179.310 177.584 -0.083 0.000 1.031 257 A CA 1.305 53.297 52.037 -0.075 0.000 0.767 257 A CB -0.938 18.029 19.000 -0.054 0.000 0.942 257 A HN 2.105 nan 8.150 nan 0.000 0.514 258 G N 1.523 110.274 108.800 -0.082 0.000 2.268 258 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.240 258 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.240 258 G C 0.810 175.651 174.900 -0.097 0.000 1.010 258 G CA 0.774 45.829 45.100 -0.074 0.000 0.618 258 G HN 0.799 nan 8.290 nan 0.000 0.516 259 Q N -0.725 118.988 119.800 -0.145 0.000 2.392 259 Q HA 0.523 4.863 4.340 -0.000 0.000 0.219 259 Q C 0.750 176.593 176.000 -0.262 0.000 0.895 259 Q CA 0.948 56.639 55.803 -0.187 0.000 0.929 259 Q CB 1.628 30.231 28.738 -0.225 0.000 1.077 259 Q HN 0.672 nan 8.270 nan 0.000 0.532 260 V N 1.168 120.903 119.914 -0.298 0.000 2.735 260 V HA 0.270 4.390 4.120 -0.000 0.000 0.310 260 V C -1.544 174.453 176.094 -0.162 0.000 1.061 260 V CA -0.912 61.198 62.300 -0.317 0.000 0.913 260 V CB 2.088 33.553 31.823 -0.597 0.000 1.005 260 V HN 0.023 nan 8.190 nan 0.000 0.428 261 D N 3.681 124.020 120.400 -0.101 0.000 2.455 261 D HA 0.408 5.047 4.640 -0.000 0.000 0.241 261 D C 0.260 176.550 176.300 -0.016 0.000 1.138 261 D CA 0.637 54.609 54.000 -0.046 0.000 0.877 261 D CB 1.262 42.048 40.800 -0.024 0.000 1.187 261 D HN 0.902 nan 8.370 nan 0.000 0.451 262 T N -1.328 113.225 114.554 -0.002 0.000 2.916 262 T HA 0.535 4.885 4.350 -0.000 0.000 0.292 262 T C -0.246 174.481 174.700 0.045 0.000 1.055 262 T CA -1.119 60.999 62.100 0.031 0.000 1.009 262 T CB 1.865 70.744 68.868 0.017 0.000 1.118 262 T HN 0.252 nan 8.240 nan 0.000 0.497 263 D N 0.090 120.540 120.400 0.083 0.000 2.478 263 D HA 0.409 5.049 4.640 -0.000 0.000 0.274 263 D C 1.635 177.980 176.300 0.076 0.000 1.234 263 D CA 0.014 54.058 54.000 0.073 0.000 1.069 263 D CB -0.361 40.489 40.800 0.084 0.000 1.113 263 D HN 0.710 nan 8.370 nan 0.000 0.571 264 E N -0.642 119.597 120.200 0.066 0.000 2.110 264 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 264 E C 2.046 178.692 176.600 0.076 0.000 0.988 264 E CA 1.900 58.334 56.400 0.056 0.000 0.804 264 E CB -1.098 28.628 29.700 0.044 0.000 0.745 264 E HN 0.650 nan 8.360 nan 0.000 0.458 265 A N -1.164 121.736 122.820 0.134 0.000 2.206 265 A HA 0.452 4.772 4.320 -0.000 0.000 0.211 265 A C 2.297 179.935 177.584 0.089 0.000 1.158 265 A CA 1.362 53.496 52.037 0.161 0.000 0.761 265 A CB -0.337 18.857 19.000 0.323 0.000 0.801 265 A HN 1.586 nan 8.150 nan 0.000 0.473 266 G N -2.657 106.191 108.800 0.080 0.000 2.159 266 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.227 266 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.227 266 G C -0.036 174.827 174.900 -0.061 0.000 0.986 266 G CA 0.078 45.169 45.100 -0.016 0.000 0.651 266 G HN 0.392 nan 8.290 nan 0.000 0.523 267 Y N 0.993 121.304 120.300 0.019 0.000 2.411 267 Y HA 0.447 4.997 4.550 -0.000 0.000 0.333 267 Y C 1.531 177.447 175.900 0.027 0.000 1.186 267 Y CA -0.892 57.223 58.100 0.024 0.000 1.381 267 Y CB 0.473 38.943 38.460 0.017 0.000 1.273 267 Y HN 0.063 nan 8.280 nan 0.000 0.546 268 I N 3.527 124.204 120.570 0.179 0.000 2.668 268 I HA -0.061 4.109 4.170 -0.000 0.000 0.285 268 I C 0.187 176.387 176.117 0.138 0.000 1.168 268 I CA -0.208 61.177 61.300 0.141 0.000 1.424 268 I CB -0.225 37.880 38.000 0.174 0.000 1.377 268 I HN 0.511 nan 8.210 nan 0.000 0.560 269 K N 5.458 125.913 120.400 0.093 0.000 2.349 269 K HA 0.224 4.544 4.320 -0.000 0.000 0.289 269 K C 0.354 176.998 176.600 0.072 0.000 1.064 269 K CA -0.266 56.064 56.287 0.071 0.000 0.947 269 K CB 0.492 33.019 32.500 0.045 0.000 1.007 269 K HN 0.682 nan 8.250 nan 0.000 0.478 270 T N -1.546 113.054 114.554 0.076 0.000 2.929 270 T HA 0.295 4.645 4.350 -0.000 0.000 0.284 270 T C 0.321 175.057 174.700 0.061 0.000 1.014 270 T CA -1.039 61.108 62.100 0.078 0.000 1.051 270 T CB 1.251 70.173 68.868 0.090 0.000 1.028 270 T HN 0.122 nan 8.240 nan 0.000 0.485 271 V N 3.966 123.918 119.914 0.062 0.000 2.529 271 V HA 0.188 4.308 4.120 -0.000 0.000 0.292 271 V C -1.959 174.167 176.094 0.053 0.000 1.028 271 V CA -1.230 61.102 62.300 0.053 0.000 1.074 271 V CB -0.063 31.795 31.823 0.058 0.000 0.958 271 V HN 0.809 nan 8.190 nan 0.000 0.481 272 P HA 0.223 nan 4.420 nan 0.000 0.264 272 P C 0.850 178.176 177.300 0.043 0.000 1.193 272 P CA 1.209 64.335 63.100 0.043 0.000 0.763 272 P CB 0.532 32.252 31.700 0.034 0.000 0.810 273 G N 1.490 110.317 108.800 0.045 0.000 2.157 273 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.248 273 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.248 273 G C 0.154 175.074 174.900 0.034 0.000 0.979 273 G CA 0.243 45.364 45.100 0.034 0.000 0.650 273 G HN 0.895 nan 8.290 nan 0.000 0.529 274 S N -2.158 113.571 115.700 0.049 0.000 2.703 274 S HA 0.734 5.204 4.470 -0.000 0.000 0.273 274 S C 0.668 175.318 174.600 0.083 0.000 1.178 274 S CA 0.652 58.888 58.200 0.058 0.000 0.838 274 S CB 1.025 64.272 63.200 0.079 0.000 1.178 274 S HN 1.463 nan 8.310 nan 0.000 0.494 275 S N -0.565 115.206 115.700 0.119 0.000 2.557 275 S HA 0.358 4.828 4.470 -0.000 0.000 0.223 275 S C 0.118 174.869 174.600 0.251 0.000 0.969 275 S CA -0.277 58.022 58.200 0.166 0.000 0.927 275 S CB -0.661 62.642 63.200 0.171 0.000 0.806 275 S HN 0.488 nan 8.310 nan 0.000 0.489 276 L N 3.467 124.826 121.223 0.227 0.000 2.461 276 L HA 0.408 4.748 4.340 -0.000 0.000 0.272 276 L C 1.041 177.954 176.870 0.072 0.000 1.197 276 L CA 0.734 55.678 54.840 0.174 0.000 0.836 276 L CB 0.757 42.908 42.059 0.153 0.000 1.105 276 L HN 0.515 nan 8.230 nan 0.000 0.477 277 T N -2.534 112.011 114.554 -0.016 0.000 2.718 277 T HA 0.361 4.711 4.350 -0.000 0.000 0.267 277 T C 0.894 175.585 174.700 -0.015 0.000 0.957 277 T CA 0.084 62.199 62.100 0.025 0.000 1.025 277 T CB 0.975 69.909 68.868 0.109 0.000 1.355 277 T HN 0.476 nan 8.240 nan 0.000 0.572 278 S N -0.927 114.760 115.700 -0.022 0.000 2.603 278 S HA 0.207 4.676 4.470 -0.000 0.000 0.220 278 S C 0.383 174.951 174.600 -0.054 0.000 0.967 278 S CA -0.349 57.831 58.200 -0.033 0.000 0.920 278 S CB -0.442 62.734 63.200 -0.040 0.000 0.773 278 S HN 0.569 nan 8.310 nan 0.000 0.529 279 V N 3.918 123.782 119.914 -0.083 0.000 2.347 279 V HA 0.424 4.544 4.120 -0.000 0.000 0.280 279 V C -2.560 173.486 176.094 -0.080 0.000 1.021 279 V CA -2.272 59.985 62.300 -0.072 0.000 0.847 279 V CB 1.189 32.920 31.823 -0.153 0.000 0.990 279 V HN 0.169 nan 8.190 nan 0.000 0.444 280 P HA 0.173 nan 4.420 nan 0.000 0.262 280 P C 1.041 178.145 177.300 -0.326 0.000 1.182 280 P CA 1.218 64.261 63.100 -0.094 0.000 0.761 280 P CB 0.576 32.351 31.700 0.125 0.000 0.795 281 G N 1.843 109.966 108.800 -1.129 0.000 2.184 281 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.264 281 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.264 281 G C -0.165 174.372 174.900 -0.606 0.000 0.975 281 G CA -0.214 44.062 45.100 -1.372 0.000 0.642 281 G HN 0.548 nan 8.290 nan 0.000 0.536 282 F N 1.059 120.507 119.950 -0.836 0.000 2.411 282 F HA 0.749 5.276 4.527 -0.000 0.000 0.352 282 F C -0.404 174.891 175.800 -0.841 0.000 1.123 282 F CA -1.565 56.090 58.000 -0.575 0.000 1.044 282 F CB 0.698 39.450 39.000 -0.413 0.000 1.135 282 F HN -0.053 nan 8.300 nan 0.000 0.461 283 F N 4.224 123.876 119.950 -0.496 0.000 2.546 283 F HA 0.802 5.329 4.527 -0.000 0.000 0.320 283 F C -0.100 175.458 175.800 -0.404 0.000 1.076 283 F CA -0.952 56.871 58.000 -0.296 0.000 0.928 283 F CB 1.908 40.794 39.000 -0.190 0.000 1.189 283 F HN 0.573 nan 8.300 nan 0.000 0.465 284 A N 1.453 124.277 122.820 0.006 0.000 2.386 284 A HA 0.969 5.289 4.320 -0.000 0.000 0.311 284 A C -1.409 176.205 177.584 0.050 0.000 1.068 284 A CA -0.567 51.468 52.037 -0.004 0.000 0.743 284 A CB 1.400 20.454 19.000 0.090 0.000 1.258 284 A HN 1.121 nan 8.150 nan 0.000 0.429 285 A N 0.774 123.616 122.820 0.037 0.000 2.549 285 A HA 0.973 5.293 4.320 -0.000 0.000 0.297 285 A C 0.367 177.987 177.584 0.061 0.000 1.061 285 A CA 0.250 52.314 52.037 0.044 0.000 0.690 285 A CB 0.920 19.931 19.000 0.019 0.000 1.287 285 A HN 2.918 nan 8.150 nan 0.000 0.402 286 G N 1.058 109.903 108.800 0.075 0.000 2.681 286 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.220 286 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.220 286 G C 0.068 175.039 174.900 0.119 0.000 1.353 286 G CA 0.506 45.661 45.100 0.093 0.000 0.872 286 G HN 0.847 nan 8.290 nan 0.000 0.557 287 D N -0.847 119.631 120.400 0.129 0.000 2.265 287 D HA -0.039 4.601 4.640 -0.000 0.000 0.208 287 D C 2.432 178.876 176.300 0.240 0.000 0.977 287 D CA 1.278 55.380 54.000 0.171 0.000 0.871 287 D CB -0.073 40.819 40.800 0.152 0.000 0.925 287 D HN 0.571 nan 8.370 nan 0.000 0.485 288 V N 0.698 120.707 119.914 0.157 0.000 2.913 288 V HA -0.202 3.918 4.120 -0.000 0.000 0.260 288 V C 1.273 177.514 176.094 0.245 0.000 1.098 288 V CA 1.746 64.119 62.300 0.121 0.000 1.121 288 V CB -0.158 31.705 31.823 0.068 0.000 0.714 288 V HN 0.273 nan 8.190 nan 0.000 0.487 289 Q N -0.682 119.264 119.800 0.244 0.000 2.159 289 Q HA 0.296 4.636 4.340 -0.000 0.000 0.217 289 Q C -0.140 175.959 176.000 0.165 0.000 0.818 289 Q CA 0.059 56.002 55.803 0.234 0.000 1.008 289 Q CB 0.266 29.093 28.738 0.149 0.000 1.148 289 Q HN 0.522 nan 8.270 nan 0.000 0.491 290 D N 0.320 120.823 120.400 0.171 0.000 2.505 290 D HA 0.227 4.867 4.640 -0.000 0.000 0.250 290 D C -0.121 176.075 176.300 -0.173 0.000 1.164 290 D CA -0.436 53.570 54.000 0.010 0.000 0.870 290 D CB 1.457 42.315 40.800 0.096 0.000 1.160 290 D HN 0.070 nan 8.370 nan 0.000 0.549 291 S N 2.667 118.047 115.700 -0.534 0.000 2.572 291 S HA 0.164 4.633 4.470 -0.000 0.000 0.228 291 S C 1.184 175.530 174.600 -0.423 0.000 0.963 291 S CA -0.292 57.473 58.200 -0.725 0.000 0.939 291 S CB 0.347 62.835 63.200 -1.187 0.000 0.804 291 S HN 0.372 nan 8.310 nan 0.000 0.480 292 K N -0.248 119.935 120.400 -0.361 0.000 2.325 292 K HA 0.372 4.692 4.320 -0.000 0.000 0.203 292 K C 0.783 177.144 176.600 -0.399 0.000 1.128 292 K CA 0.444 56.443 56.287 -0.480 0.000 0.931 292 K CB 0.127 32.162 32.500 -0.776 0.000 1.125 292 K HN 0.299 nan 8.250 nan 0.000 0.487 293 Y N 0.872 121.124 120.300 -0.080 0.000 2.559 293 Y HA 0.196 4.746 4.550 -0.000 0.000 0.279 293 Y C -0.119 175.759 175.900 -0.037 0.000 1.117 293 Y CA 0.516 58.586 58.100 -0.051 0.000 1.263 293 Y CB 0.222 38.664 38.460 -0.030 0.000 1.230 293 Y HN -0.002 nan 8.280 nan 0.000 0.528 294 R N 0.692 121.274 120.500 0.137 0.000 3.225 294 R HA -0.216 4.124 4.340 -0.000 0.000 0.245 294 R C -1.061 175.303 176.300 0.107 0.000 0.928 294 R CA 0.419 56.571 56.100 0.087 0.000 0.632 294 R CB -2.419 27.881 30.300 -0.000 0.000 1.038 294 R HN 0.198 nan 8.270 nan 0.000 0.461 295 Q N -0.425 119.449 119.800 0.123 0.000 2.445 295 Q HA 0.584 4.924 4.340 -0.000 0.000 0.281 295 Q C 0.928 177.019 176.000 0.152 0.000 1.101 295 Q CA -0.080 55.800 55.803 0.128 0.000 0.833 295 Q CB 1.744 30.546 28.738 0.108 0.000 1.416 295 Q HN 0.288 nan 8.270 nan 0.000 0.451 296 A N 0.770 123.709 122.820 0.200 0.000 1.929 296 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 296 A C 1.669 179.452 177.584 0.331 0.000 1.176 296 A CA 1.236 53.429 52.037 0.261 0.000 0.628 296 A CB -0.287 18.883 19.000 0.284 0.000 0.816 296 A HN 0.584 nan 8.150 nan 0.000 0.444 297 I N 0.801 121.531 120.570 0.265 0.000 2.439 297 I HA -0.144 4.026 4.170 -0.000 0.000 0.251 297 I C 2.453 178.596 176.117 0.043 0.000 1.139 297 I CA 2.289 63.633 61.300 0.073 0.000 1.438 297 I CB -0.575 37.337 38.000 -0.147 0.000 1.085 297 I HN 0.481 nan 8.210 nan 0.000 0.427 298 T N -3.300 111.280 114.554 0.043 0.000 2.937 298 T HA -0.019 4.331 4.350 -0.000 0.000 0.260 298 T C 2.097 176.825 174.700 0.047 0.000 1.051 298 T CA 1.178 63.276 62.100 -0.004 0.000 1.141 298 T CB -0.679 68.172 68.868 -0.029 0.000 0.879 298 T HN 0.185 nan 8.240 nan 0.000 0.459 299 S N 1.834 117.592 115.700 0.096 0.000 2.359 299 S HA 0.004 4.474 4.470 -0.000 0.000 0.224 299 S C 2.602 177.264 174.600 0.102 0.000 1.035 299 S CA 1.176 59.439 58.200 0.105 0.000 1.018 299 S CB -0.859 62.417 63.200 0.127 0.000 0.876 299 S HN 0.742 nan 8.310 nan 0.000 0.448 300 A N 1.385 124.293 122.820 0.147 0.000 1.883 300 A HA 0.019 4.338 4.320 -0.000 0.000 0.217 300 A C 2.362 179.997 177.584 0.084 0.000 1.186 300 A CA 1.908 54.045 52.037 0.166 0.000 0.624 300 A CB -1.576 17.600 19.000 0.294 0.000 0.822 300 A HN 0.533 nan 8.150 nan 0.000 0.444 301 G N -0.923 107.901 108.800 0.041 0.000 2.476 301 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.218 301 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.218 301 G C 1.930 176.808 174.900 -0.037 0.000 1.164 301 G CA 1.583 46.670 45.100 -0.021 0.000 0.768 301 G HN 0.544 nan 8.290 nan 0.000 0.560 302 S N 0.355 116.051 115.700 -0.006 0.000 2.383 302 S HA -0.057 4.413 4.470 -0.000 0.000 0.229 302 S C 2.478 177.068 174.600 -0.017 0.000 1.030 302 S CA 1.890 60.089 58.200 -0.001 0.000 1.002 302 S CB -0.699 62.523 63.200 0.036 0.000 0.829 302 S HN 0.537 nan 8.310 nan 0.000 0.467 303 G N 0.015 108.814 108.800 -0.002 0.000 2.421 303 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 303 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 303 G C 1.862 176.714 174.900 -0.080 0.000 1.171 303 G CA 1.061 46.156 45.100 -0.010 0.000 0.775 303 G HN 0.645 nan 8.290 nan 0.000 0.543 304 C N 0.603 119.821 119.300 -0.138 0.000 2.413 304 C HA -0.036 4.424 4.460 -0.000 0.000 0.277 304 C C 2.951 177.741 174.990 -0.334 0.000 1.228 304 C CA 1.672 60.460 59.018 -0.383 0.000 1.731 304 C CB -0.997 26.438 27.740 -0.508 0.000 2.042 304 C HN 0.484 nan 8.230 nan 0.000 0.468 305 M N 1.005 120.478 119.600 -0.211 0.000 2.106 305 M HA -0.170 4.310 4.480 -0.000 0.000 0.259 305 M C 2.476 178.678 176.300 -0.163 0.000 1.068 305 M CA 2.293 57.498 55.300 -0.159 0.000 1.100 305 M CB -0.474 32.074 32.600 -0.087 0.000 1.351 305 M HN 0.607 nan 8.290 nan 0.000 0.404 306 A N 0.097 122.831 122.820 -0.143 0.000 1.898 306 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 306 A C 2.360 179.757 177.584 -0.313 0.000 1.181 306 A CA 1.773 53.704 52.037 -0.178 0.000 0.620 306 A CB -0.983 17.978 19.000 -0.065 0.000 0.819 306 A HN 0.500 nan 8.150 nan 0.000 0.442 307 A N -0.150 122.541 122.820 -0.215 0.000 1.892 307 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 307 A C 2.183 179.636 177.584 -0.219 0.000 1.188 307 A CA 1.721 53.648 52.037 -0.183 0.000 0.631 307 A CB -0.635 18.315 19.000 -0.083 0.000 0.822 307 A HN 0.476 nan 8.150 nan 0.000 0.447 308 L N -0.932 120.156 121.223 -0.224 0.000 2.179 308 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 308 L C 1.967 178.728 176.870 -0.182 0.000 1.096 308 L CA 1.089 55.829 54.840 -0.167 0.000 0.779 308 L CB -0.643 41.321 42.059 -0.159 0.000 0.922 308 L HN 0.335 nan 8.230 nan 0.000 0.443 309 D N 0.528 120.769 120.400 -0.264 0.000 2.117 309 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 309 D C 2.203 178.157 176.300 -0.578 0.000 0.987 309 D CA 1.488 55.301 54.000 -0.311 0.000 0.829 309 D CB 0.103 40.715 40.800 -0.313 0.000 0.961 309 D HN 0.277 nan 8.370 nan 0.000 0.460 310 A N 1.068 123.360 122.820 -0.880 0.000 1.898 310 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 310 A C 2.068 179.550 177.584 -0.171 0.000 1.181 310 A CA 1.342 52.889 52.037 -0.816 0.000 0.620 310 A CB -0.468 18.166 19.000 -0.609 0.000 0.819 310 A HN 0.195 nan 8.150 nan 0.000 0.442 311 E N -0.281 119.835 120.200 -0.139 0.000 2.077 311 E HA -0.214 4.135 4.350 -0.000 0.000 0.193 311 E C 2.074 178.674 176.600 -0.001 0.000 0.989 311 E CA 1.381 57.759 56.400 -0.036 0.000 0.800 311 E CB -0.160 29.520 29.700 -0.034 0.000 0.746 311 E HN 0.660 nan 8.360 nan 0.000 0.452 312 K N 0.468 120.862 120.400 -0.009 0.000 2.057 312 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 312 K C 2.182 178.844 176.600 0.102 0.000 1.049 312 K CA 1.298 57.606 56.287 0.036 0.000 0.931 312 K CB -0.173 32.352 32.500 0.040 0.000 0.714 312 K HN 0.163 nan 8.250 nan 0.000 0.440 313 Y N 1.353 121.682 120.300 0.050 0.000 2.242 313 Y HA -0.131 4.418 4.550 -0.000 0.000 0.291 313 Y C 1.718 177.682 175.900 0.107 0.000 1.137 313 Y CA 1.277 59.473 58.100 0.160 0.000 1.181 313 Y CB -0.129 38.589 38.460 0.430 0.000 0.989 313 Y HN -0.010 nan 8.280 nan 0.000 0.527 314 L N -0.560 120.700 121.223 0.061 0.000 2.083 314 L HA -0.246 4.094 4.340 -0.000 0.000 0.209 314 L C 2.330 179.143 176.870 -0.095 0.000 1.083 314 L CA 1.874 56.691 54.840 -0.038 0.000 0.752 314 L CB -0.938 41.158 42.059 0.062 0.000 0.899 314 L HN 0.203 nan 8.230 nan 0.000 0.433 315 T N -0.760 113.762 114.554 -0.054 0.000 2.803 315 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 315 T C 1.977 176.628 174.700 -0.080 0.000 1.052 315 T CA 1.619 63.690 62.100 -0.049 0.000 1.136 315 T CB -0.230 68.625 68.868 -0.021 0.000 0.864 315 T HN 0.551 nan 8.240 nan 0.000 0.467 316 S N 1.025 116.647 115.700 -0.130 0.000 2.522 316 S HA 0.149 4.619 4.470 -0.000 0.000 0.227 316 S C 1.829 176.323 174.600 -0.175 0.000 0.986 316 S CA 0.271 58.390 58.200 -0.135 0.000 0.929 316 S CB -0.522 62.596 63.200 -0.136 0.000 0.769 316 S HN 0.455 nan 8.310 nan 0.000 0.529 317 L N 0.464 121.554 121.223 -0.222 0.000 2.375 317 L HA 0.250 4.590 4.340 -0.000 0.000 0.215 317 L C 1.309 178.119 176.870 -0.100 0.000 1.108 317 L CA 0.351 55.081 54.840 -0.184 0.000 0.830 317 L CB -0.347 41.590 42.059 -0.204 0.000 0.959 317 L HN 0.324 nan 8.230 nan 0.000 0.457 318 E N 0.000 120.152 120.200 -0.080 0.000 2.725 318 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 318 E CA 0.000 56.371 56.400 -0.049 0.000 0.976 318 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 318 E HN 0.000 nan 8.360 nan 0.000 0.440