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 1m5f_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAFLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.611 176.600 0.018 0.000 0.988 4 K CA 0.000 56.292 56.287 0.009 0.000 0.838 4 K CB 0.000 32.511 32.500 0.019 0.000 1.064 5 T N 2.317 116.887 114.554 0.025 0.000 2.817 5 T HA 0.241 4.591 4.350 -0.000 0.000 0.295 5 T C -0.282 174.430 174.700 0.021 0.000 0.958 5 T CA -0.101 62.028 62.100 0.048 0.000 1.157 5 T CB 0.680 69.567 68.868 0.032 0.000 0.898 5 T HN 0.057 nan 8.240 nan 0.000 0.536 6 V N 5.494 125.423 119.914 0.025 0.000 2.479 6 V HA 0.056 4.176 4.120 -0.000 0.000 0.281 6 V C 0.570 176.669 176.094 0.008 0.000 1.031 6 V CA -0.368 61.880 62.300 -0.087 0.000 1.038 6 V CB 0.710 32.297 31.823 -0.393 0.000 0.981 6 V HN 0.646 nan 8.190 nan 0.000 0.478 7 V N 6.881 126.776 119.914 -0.032 0.000 2.389 7 V HA 0.195 4.315 4.120 -0.000 0.000 0.264 7 V C 0.177 176.263 176.094 -0.013 0.000 1.049 7 V CA -0.253 62.044 62.300 -0.004 0.000 0.932 7 V CB 1.235 33.046 31.823 -0.020 0.000 1.011 7 V HN 0.606 nan 8.190 nan 0.000 0.475 8 V N 4.462 124.397 119.914 0.035 0.000 2.370 8 V HA 0.346 4.466 4.120 -0.000 0.000 0.279 8 V C 0.477 176.556 176.094 -0.025 0.000 1.029 8 V CA -0.191 62.117 62.300 0.012 0.000 0.870 8 V CB 1.731 33.603 31.823 0.081 0.000 0.984 8 V HN 0.897 nan 8.190 nan 0.000 0.451 9 T N 3.852 118.374 114.554 -0.054 0.000 2.837 9 T HA 0.607 4.956 4.350 -0.000 0.000 0.285 9 T C -0.220 174.424 174.700 -0.093 0.000 0.984 9 T CA 0.058 62.114 62.100 -0.074 0.000 1.049 9 T CB 1.279 70.105 68.868 -0.070 0.000 0.947 9 T HN 0.928 nan 8.240 nan 0.000 0.472 10 T N 3.507 117.985 114.554 -0.128 0.000 2.681 10 T HA 0.703 5.053 4.350 -0.000 0.000 0.296 10 T C -1.652 172.937 174.700 -0.186 0.000 1.157 10 T CA -0.683 61.329 62.100 -0.147 0.000 1.025 10 T CB 1.183 69.961 68.868 -0.151 0.000 1.441 10 T HN 0.679 nan 8.240 nan 0.000 0.504 11 I N 1.182 121.634 120.570 -0.197 0.000 2.730 11 I HA 0.536 4.706 4.170 -0.000 0.000 0.298 11 I C -1.125 174.904 176.117 -0.148 0.000 1.089 11 I CA -1.313 59.855 61.300 -0.220 0.000 1.041 11 I CB 1.810 39.575 38.000 -0.392 0.000 1.235 11 I HN 0.577 nan 8.210 nan 0.000 0.423 12 L N 5.832 126.986 121.223 -0.114 0.000 2.401 12 L HA 0.286 4.626 4.340 -0.000 0.000 0.283 12 L C -0.681 176.182 176.870 -0.012 0.000 1.151 12 L CA 0.277 55.084 54.840 -0.054 0.000 0.942 12 L CB -0.279 41.763 42.059 -0.029 0.000 1.283 12 L HN 0.477 nan 8.230 nan 0.000 0.442 13 E N 1.726 121.937 120.200 0.019 0.000 2.316 13 E HA 0.262 4.612 4.350 -0.000 0.000 0.254 13 E C -0.866 175.765 176.600 0.052 0.000 0.902 13 E CA -0.332 56.123 56.400 0.092 0.000 0.801 13 E CB 1.341 31.152 29.700 0.185 0.000 1.270 13 E HN 0.312 nan 8.360 nan 0.000 0.414 14 S N 5.627 121.301 115.700 -0.043 0.000 2.562 14 S HA 0.190 4.659 4.470 -0.000 0.000 0.281 14 S C -1.802 172.376 174.600 -0.704 0.000 1.333 14 S CA -0.745 57.292 58.200 -0.272 0.000 1.052 14 S CB 0.837 63.973 63.200 -0.107 0.000 0.884 14 S HN 0.527 nan 8.310 nan 0.000 0.506 15 P HA 0.169 nan 4.420 nan 0.000 0.263 15 P C -0.001 176.802 177.300 -0.828 0.000 1.448 15 P CA 0.005 62.501 63.100 -1.006 0.000 0.983 15 P CB 0.016 30.986 31.700 -1.217 0.000 1.481 16 Y N 0.361 120.422 120.300 -0.398 0.000 2.133 16 Y HA -0.030 4.520 4.550 -0.001 0.000 0.287 16 Y C 1.465 177.215 175.900 -0.250 0.000 1.134 16 Y CA 1.173 59.146 58.100 -0.212 0.000 1.133 16 Y CB -0.371 38.035 38.460 -0.090 0.000 0.987 16 Y HN -0.246 nan 8.280 nan 0.000 0.502 17 V N 1.164 121.041 119.914 -0.062 0.000 2.612 17 V HA 0.376 4.496 4.120 -0.000 0.000 0.301 17 V C -0.632 175.421 176.094 -0.068 0.000 1.059 17 V CA -0.906 61.337 62.300 -0.095 0.000 0.886 17 V CB 1.704 33.467 31.823 -0.100 0.000 1.007 17 V HN 0.085 nan 8.190 nan 0.000 0.426 18 M N 4.570 124.148 119.600 -0.037 0.000 2.550 18 M HA 0.650 5.129 4.480 -0.000 0.000 0.292 18 M C -0.957 175.399 176.300 0.093 0.000 1.221 18 M CA -0.784 54.525 55.300 0.015 0.000 0.873 18 M CB 2.465 35.056 32.600 -0.014 0.000 1.727 18 M HN 0.337 nan 8.290 nan 0.000 0.459 19 M N 1.808 121.445 119.600 0.061 0.000 2.217 19 M HA 0.309 4.789 4.480 -0.000 0.000 0.354 19 M C -0.211 176.131 176.300 0.069 0.000 1.225 19 M CA 0.168 55.464 55.300 -0.006 0.000 1.137 19 M CB 0.013 32.503 32.600 -0.183 0.000 1.576 19 M HN 0.531 nan 8.290 nan 0.000 0.461 20 K N 1.637 122.082 120.400 0.076 0.000 2.355 20 K HA 0.021 4.341 4.320 -0.000 0.000 0.270 20 K C 1.083 177.771 176.600 0.147 0.000 1.003 20 K CA -0.117 56.235 56.287 0.109 0.000 0.957 20 K CB 1.013 33.561 32.500 0.079 0.000 0.939 20 K HN 0.540 nan 8.250 nan 0.000 0.482 21 K N 2.070 122.534 120.400 0.107 0.000 2.173 21 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 21 K C 0.856 177.473 176.600 0.028 0.000 1.046 21 K CA 2.008 58.343 56.287 0.081 0.000 0.929 21 K CB 0.058 32.592 32.500 0.056 0.000 0.720 21 K HN 0.599 nan 8.250 nan 0.000 0.453 22 N N 0.043 118.749 118.700 0.010 0.000 2.273 22 N HA -0.064 4.676 4.740 -0.000 0.000 0.231 22 N C 0.899 176.355 175.510 -0.090 0.000 1.134 22 N CA 0.224 53.240 53.050 -0.057 0.000 0.856 22 N CB -0.341 38.129 38.487 -0.027 0.000 1.068 22 N HN 0.442 nan 8.380 nan 0.000 0.510 23 H N 0.529 119.568 119.070 -0.051 0.000 2.357 23 H HA -0.062 4.494 4.556 -0.000 0.000 0.296 23 H C 1.153 176.428 175.328 -0.089 0.000 1.108 23 H CA 1.740 57.729 56.048 -0.099 0.000 1.273 23 H CB -0.155 29.526 29.762 -0.136 0.000 1.367 23 H HN 0.048 nan 8.280 nan 0.000 0.498 24 E N 0.084 119.928 120.200 -0.593 0.000 2.267 24 E HA -0.106 4.244 4.350 -0.000 0.000 0.197 24 E C 1.326 177.848 176.600 -0.131 0.000 0.998 24 E CA 0.839 57.054 56.400 -0.308 0.000 0.830 24 E CB -0.043 29.442 29.700 -0.358 0.000 0.751 24 E HN 0.614 nan 8.360 nan 0.000 0.491 25 M N -0.071 119.458 119.600 -0.117 0.000 2.383 25 M HA 0.208 4.688 4.480 -0.000 0.000 0.247 25 M C 0.498 176.771 176.300 -0.044 0.000 1.117 25 M CA 0.070 55.330 55.300 -0.067 0.000 0.995 25 M CB 0.010 32.574 32.600 -0.061 0.000 1.480 25 M HN -0.105 nan 8.290 nan 0.000 0.485 26 L N -0.179 121.020 121.223 -0.041 0.000 2.286 26 L HA 0.524 4.864 4.340 -0.000 0.000 0.265 26 L C 0.127 176.975 176.870 -0.037 0.000 1.012 26 L CA -0.858 53.962 54.840 -0.034 0.000 0.818 26 L CB 1.557 43.595 42.059 -0.034 0.000 1.337 26 L HN -0.029 nan 8.230 nan 0.000 0.438 27 E N 0.019 120.198 120.200 -0.036 0.000 2.277 27 E HA 0.494 4.844 4.350 -0.000 0.000 0.266 27 E C 0.176 176.755 176.600 -0.035 0.000 0.901 27 E CA -0.041 56.340 56.400 -0.032 0.000 0.782 27 E CB 1.850 31.538 29.700 -0.020 0.000 1.228 27 E HN 0.728 nan 8.360 nan 0.000 0.424 28 G N 3.111 111.899 108.800 -0.019 0.000 2.652 28 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.318 28 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.318 28 G C 0.815 175.741 174.900 0.044 0.000 1.295 28 G CA 0.657 45.763 45.100 0.011 0.000 0.999 28 G HN 0.565 nan 8.290 nan 0.000 0.548 29 N N 1.648 120.382 118.700 0.057 0.000 2.364 29 N HA -0.041 4.699 4.740 -0.000 0.000 0.183 29 N C 1.903 177.483 175.510 0.117 0.000 1.022 29 N CA 1.531 54.672 53.050 0.151 0.000 0.883 29 N CB -0.266 38.233 38.487 0.021 0.000 0.965 29 N HN 0.621 nan 8.380 nan 0.000 0.438 30 E N 0.792 121.003 120.200 0.019 0.000 2.338 30 E HA -0.081 4.268 4.350 -0.000 0.000 0.197 30 E C 1.603 178.169 176.600 -0.056 0.000 1.007 30 E CA 0.333 56.736 56.400 0.005 0.000 0.849 30 E CB -0.157 29.540 29.700 -0.005 0.000 0.774 30 E HN 0.447 nan 8.360 nan 0.000 0.506 31 R N -0.288 120.087 120.500 -0.209 0.000 2.189 31 R HA -0.030 4.310 4.340 -0.000 0.000 0.218 31 R C 0.221 176.228 176.300 -0.487 0.000 1.074 31 R CA 0.631 56.487 56.100 -0.407 0.000 0.991 31 R CB 0.048 29.918 30.300 -0.717 0.000 0.883 31 R HN 0.141 nan 8.270 nan 0.000 0.457 32 Y N 0.313 120.630 120.300 0.028 0.000 2.528 32 Y HA 0.320 4.869 4.550 -0.000 0.000 0.335 32 Y C 0.146 176.060 175.900 0.022 0.000 1.093 32 Y CA -1.409 56.696 58.100 0.008 0.000 1.134 32 Y CB 1.259 39.714 38.460 -0.008 0.000 1.253 32 Y HN -0.014 nan 8.280 nan 0.000 0.478 33 E N 0.082 120.376 120.200 0.156 0.000 2.412 33 E HA 0.779 5.129 4.350 -0.000 0.000 0.279 33 E C -0.769 175.687 176.600 -0.239 0.000 0.984 33 E CA -1.060 55.380 56.400 0.067 0.000 0.788 33 E CB 2.482 32.294 29.700 0.188 0.000 1.277 33 E HN 0.940 nan 8.360 nan 0.000 0.455 34 G N 0.384 108.792 108.800 -0.653 0.000 2.361 34 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.331 34 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.331 34 G C -0.535 173.641 174.900 -1.207 0.000 1.324 34 G CA -0.306 43.878 45.100 -1.527 0.000 0.984 34 G HN 0.624 nan 8.290 nan 0.000 0.586 35 Y N -0.033 119.424 120.300 -1.404 0.000 2.081 35 Y HA -0.175 4.375 4.550 -0.001 0.000 0.280 35 Y C 3.005 178.829 175.900 -0.127 0.000 1.163 35 Y CA 3.176 60.974 58.100 -0.503 0.000 1.135 35 Y CB -0.496 37.890 38.460 -0.123 0.000 0.970 35 Y HN 0.560 nan 8.280 nan 0.000 0.498 36 C N -0.994 118.436 119.300 0.216 0.000 2.448 36 C HA -0.056 4.404 4.460 -0.000 0.000 0.280 36 C C 2.761 177.732 174.990 -0.033 0.000 1.398 36 C CA 0.768 59.861 59.018 0.124 0.000 1.774 36 C CB -1.177 26.659 27.740 0.160 0.000 1.888 36 C HN 0.508 nan 8.230 nan 0.000 0.519 37 V N 1.064 120.945 119.914 -0.055 0.000 2.379 37 V HA -0.158 3.961 4.120 -0.000 0.000 0.245 37 V C 2.097 178.203 176.094 0.019 0.000 1.044 37 V CA 2.072 64.374 62.300 0.004 0.000 1.036 37 V CB -0.599 31.242 31.823 0.032 0.000 0.664 37 V HN 0.442 nan 8.190 nan 0.000 0.453 38 D N 0.005 120.406 120.400 0.002 0.000 2.117 38 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 38 D C 1.948 178.207 176.300 -0.068 0.000 0.982 38 D CA 1.021 55.039 54.000 0.031 0.000 0.828 38 D CB -0.235 40.636 40.800 0.118 0.000 0.967 38 D HN 0.328 nan 8.370 nan 0.000 0.464 39 L N 0.968 122.090 121.223 -0.170 0.000 2.056 39 L HA -0.013 4.327 4.340 -0.000 0.000 0.207 39 L C 2.102 178.854 176.870 -0.198 0.000 1.078 39 L CA 1.603 56.306 54.840 -0.228 0.000 0.749 39 L CB -0.853 41.001 42.059 -0.341 0.000 0.901 39 L HN -0.037 nan 8.230 nan 0.000 0.433 40 A N -0.345 122.363 122.820 -0.188 0.000 1.908 40 A HA -0.138 4.181 4.320 -0.000 0.000 0.218 40 A C 2.471 179.814 177.584 -0.402 0.000 1.181 40 A CA 1.968 53.828 52.037 -0.295 0.000 0.627 40 A CB -1.227 17.626 19.000 -0.246 0.000 0.818 40 A HN 0.578 nan 8.150 nan 0.000 0.445 41 A N -0.604 122.121 122.820 -0.159 0.000 1.908 41 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 41 A C 2.004 179.526 177.584 -0.103 0.000 1.181 41 A CA 1.773 53.789 52.037 -0.035 0.000 0.627 41 A CB -0.439 18.618 19.000 0.095 0.000 0.818 41 A HN 0.478 nan 8.150 nan 0.000 0.445 42 E N -0.090 120.062 120.200 -0.080 0.000 2.047 42 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 42 E C 2.048 178.637 176.600 -0.019 0.000 0.987 42 E CA 1.110 57.507 56.400 -0.005 0.000 0.799 42 E CB -0.403 29.302 29.700 0.008 0.000 0.752 42 E HN 0.721 nan 8.360 nan 0.000 0.449 43 I N 1.114 121.600 120.570 -0.139 0.000 2.163 43 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 43 I C 2.530 178.427 176.117 -0.366 0.000 1.085 43 I CA 1.204 62.409 61.300 -0.158 0.000 1.347 43 I CB -0.393 37.527 38.000 -0.134 0.000 1.044 43 I HN 0.008 nan 8.210 nan 0.000 0.408 44 A N 0.681 123.103 122.820 -0.664 0.000 1.908 44 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 44 A C 2.269 179.408 177.584 -0.743 0.000 1.181 44 A CA 2.131 53.377 52.037 -1.318 0.000 0.627 44 A CB -0.468 17.948 19.000 -0.973 0.000 0.818 44 A HN 0.269 nan 8.150 nan 0.000 0.445 45 K N -0.483 119.697 120.400 -0.368 0.000 2.097 45 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 45 K C 1.820 178.250 176.600 -0.284 0.000 1.050 45 K CA 1.746 57.873 56.287 -0.266 0.000 0.938 45 K CB -0.520 31.852 32.500 -0.214 0.000 0.718 45 K HN 0.660 nan 8.250 nan 0.000 0.442 46 H N -1.436 117.522 119.070 -0.186 0.000 2.502 46 H HA 0.035 4.591 4.556 -0.000 0.000 0.283 46 H C 1.313 176.579 175.328 -0.104 0.000 1.015 46 H CA 1.311 57.289 56.048 -0.117 0.000 1.298 46 H CB 0.209 29.918 29.762 -0.089 0.000 1.411 46 H HN 0.247 nan 8.280 nan 0.000 0.556 47 C N -0.397 118.856 119.300 -0.078 0.000 2.780 47 C HA 0.272 4.732 4.460 -0.000 0.000 0.267 47 C C 1.546 176.540 174.990 0.007 0.000 1.266 47 C CA 0.557 59.575 59.018 0.000 0.000 1.709 47 C CB -0.290 27.521 27.740 0.119 0.000 1.975 47 C HN 0.771 nan 8.230 nan 0.000 0.582 48 G N 1.854 110.577 108.800 -0.128 0.000 2.289 48 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.280 48 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.280 48 G C -0.389 174.557 174.900 0.077 0.000 1.089 48 G CA 0.469 45.544 45.100 -0.042 0.000 0.939 48 G HN 0.787 nan 8.290 nan 0.000 0.499 49 F N -1.923 118.053 119.950 0.044 0.000 2.626 49 F HA 0.864 5.391 4.527 -0.001 0.000 0.311 49 F C -0.287 175.595 175.800 0.136 0.000 1.088 49 F CA -2.455 55.585 58.000 0.066 0.000 0.949 49 F CB 1.137 40.168 39.000 0.052 0.000 1.322 49 F HN 0.038 nan 8.300 nan 0.000 0.461 50 K N 1.512 122.186 120.400 0.456 0.000 2.098 50 K HA 0.545 4.864 4.320 -0.000 0.000 0.261 50 K C -1.565 175.350 176.600 0.525 0.000 0.987 50 K CA -0.728 55.771 56.287 0.354 0.000 0.916 50 K CB 1.635 34.223 32.500 0.147 0.000 1.039 50 K HN 0.812 nan 8.250 nan 0.000 0.455 51 Y N -1.510 118.923 120.300 0.221 0.000 2.655 51 Y HA 0.534 5.084 4.550 -0.000 0.000 0.336 51 Y C -1.383 174.578 175.900 0.102 0.000 1.154 51 Y CA -1.488 56.722 58.100 0.184 0.000 1.055 51 Y CB 1.310 39.951 38.460 0.302 0.000 1.295 51 Y HN 0.404 nan 8.280 nan 0.000 0.465 52 K N 2.521 122.978 120.400 0.095 0.000 2.507 52 K HA 0.563 4.882 4.320 -0.000 0.000 0.252 52 K C -1.881 174.783 176.600 0.106 0.000 0.943 52 K CA -0.573 55.720 56.287 0.010 0.000 0.808 52 K CB 1.262 33.769 32.500 0.011 0.000 1.142 52 K HN 0.887 nan 8.250 nan 0.000 0.426 53 L N 3.838 125.123 121.223 0.103 0.000 2.331 53 L HA 0.321 4.660 4.340 -0.000 0.000 0.278 53 L C 0.219 177.071 176.870 -0.030 0.000 1.106 53 L CA -0.214 54.652 54.840 0.045 0.000 0.824 53 L CB 1.188 43.236 42.059 -0.018 0.000 1.142 53 L HN 0.783 nan 8.230 nan 0.000 0.443 54 T N 0.657 115.163 114.554 -0.080 0.000 2.893 54 T HA 0.563 4.913 4.350 -0.000 0.000 0.293 54 T C -0.467 174.154 174.700 -0.132 0.000 1.027 54 T CA -0.855 61.203 62.100 -0.070 0.000 0.988 54 T CB 1.791 70.644 68.868 -0.024 0.000 1.043 54 T HN 0.150 nan 8.240 nan 0.000 0.461 55 I N 3.231 123.728 120.570 -0.121 0.000 2.352 55 I HA 0.226 4.396 4.170 -0.000 0.000 0.290 55 I C 1.056 177.122 176.117 -0.084 0.000 1.036 55 I CA -1.076 60.146 61.300 -0.131 0.000 1.336 55 I CB 1.121 39.060 38.000 -0.101 0.000 1.407 55 I HN 0.686 nan 8.210 nan 0.000 0.497 56 V N 7.965 127.820 119.914 -0.099 0.000 2.625 56 V HA -0.005 4.114 4.120 -0.000 0.000 0.305 56 V C 1.671 177.734 176.094 -0.052 0.000 1.055 56 V CA 1.017 63.272 62.300 -0.075 0.000 1.209 56 V CB 0.825 32.588 31.823 -0.100 0.000 0.877 56 V HN 1.046 nan 8.190 nan 0.000 0.489 57 G N 5.347 114.131 108.800 -0.027 0.000 2.553 57 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.218 57 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.218 57 G C 0.897 175.789 174.900 -0.013 0.000 1.195 57 G CA 1.090 46.182 45.100 -0.014 0.000 0.779 57 G HN 1.052 nan 8.290 nan 0.000 0.577 58 D N -0.375 120.020 120.400 -0.009 0.000 2.349 58 D HA 0.235 4.875 4.640 -0.000 0.000 0.224 58 D C 1.702 177.992 176.300 -0.016 0.000 1.029 58 D CA 0.675 54.674 54.000 -0.003 0.000 0.879 58 D CB -0.761 40.047 40.800 0.014 0.000 0.906 58 D HN 0.649 nan 8.370 nan 0.000 0.528 59 G N 0.163 108.936 108.800 -0.046 0.000 2.249 59 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.273 59 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.273 59 G C -0.022 174.816 174.900 -0.104 0.000 1.036 59 G CA 0.522 45.575 45.100 -0.079 0.000 0.824 59 G HN 0.508 nan 8.290 nan 0.000 0.504 60 K N -1.870 118.471 120.400 -0.098 0.000 2.281 60 K HA 0.613 4.933 4.320 -0.000 0.000 0.242 60 K C 0.605 177.113 176.600 -0.153 0.000 0.971 60 K CA -1.117 55.131 56.287 -0.064 0.000 0.834 60 K CB 1.202 33.730 32.500 0.047 0.000 1.181 60 K HN -0.012 nan 8.250 nan 0.000 0.435 61 Y N 0.446 120.778 120.300 0.054 0.000 2.153 61 Y HA 0.100 4.650 4.550 -0.000 0.000 0.289 61 Y C 1.113 177.068 175.900 0.092 0.000 1.119 61 Y CA 1.143 59.273 58.100 0.049 0.000 1.116 61 Y CB 0.487 38.974 38.460 0.044 0.000 1.004 61 Y HN 0.775 nan 8.280 nan 0.000 0.501 62 G N -0.829 108.146 108.800 0.292 0.000 2.196 62 G HA2 0.503 4.463 3.960 -0.000 0.000 0.215 62 G HA3 0.503 4.463 3.960 -0.000 0.000 0.215 62 G C -1.793 173.346 174.900 0.397 0.000 1.640 62 G CA -0.416 44.877 45.100 0.322 0.000 0.946 62 G HN 0.472 nan 8.290 nan 0.000 0.710 63 A N 2.184 125.215 122.820 0.352 0.000 2.604 63 A HA 0.906 5.226 4.320 -0.000 0.000 0.295 63 A C -0.416 177.002 177.584 -0.277 0.000 1.067 63 A CA -0.765 51.331 52.037 0.098 0.000 0.683 63 A CB 1.707 20.726 19.000 0.032 0.000 1.281 63 A HN 1.127 nan 8.150 nan 0.000 0.407 64 R N 1.179 121.142 120.500 -0.895 0.000 2.221 64 R HA 0.337 4.677 4.340 -0.000 0.000 0.327 64 R C -0.983 175.041 176.300 -0.460 0.000 1.033 64 R CA -0.406 55.074 56.100 -1.034 0.000 0.887 64 R CB 0.580 29.929 30.300 -1.584 0.000 1.057 64 R HN 0.786 nan 8.270 nan 0.000 0.455 65 D N 3.358 123.587 120.400 -0.284 0.000 2.417 65 D HA 0.031 4.671 4.640 -0.000 0.000 0.250 65 D C 0.938 177.146 176.300 -0.153 0.000 1.166 65 D CA 0.436 54.340 54.000 -0.159 0.000 0.881 65 D CB 1.409 42.153 40.800 -0.094 0.000 1.164 65 D HN 0.611 nan 8.370 nan 0.000 0.467 66 A N 4.009 126.760 122.820 -0.115 0.000 2.019 66 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 66 A C 1.576 179.122 177.584 -0.063 0.000 1.164 66 A CA 1.426 53.410 52.037 -0.089 0.000 0.644 66 A CB -0.104 18.861 19.000 -0.059 0.000 0.805 66 A HN 0.657 nan 8.150 nan 0.000 0.449 67 D N -1.389 118.979 120.400 -0.053 0.000 2.323 67 D HA -0.037 4.603 4.640 -0.000 0.000 0.218 67 D C 2.179 178.458 176.300 -0.036 0.000 0.973 67 D CA 1.812 55.790 54.000 -0.037 0.000 0.890 67 D CB -0.512 40.272 40.800 -0.027 0.000 1.011 67 D HN 0.596 nan 8.370 nan 0.000 0.499 68 T N -1.397 113.131 114.554 -0.044 0.000 3.035 68 T HA 0.060 4.410 4.350 -0.000 0.000 0.259 68 T C 0.992 175.670 174.700 -0.036 0.000 1.078 68 T CA 0.281 62.359 62.100 -0.035 0.000 1.132 68 T CB 0.212 69.059 68.868 -0.035 0.000 0.900 68 T HN 0.023 nan 8.240 nan 0.000 0.480 69 K N 0.522 120.880 120.400 -0.071 0.000 3.281 69 K HA -0.108 4.211 4.320 -0.000 0.000 0.295 69 K C -0.544 176.013 176.600 -0.072 0.000 1.233 69 K CA 0.380 56.606 56.287 -0.101 0.000 0.866 69 K CB -2.120 30.354 32.500 -0.043 0.000 1.265 69 K HN 0.540 nan 8.250 nan 0.000 0.482 70 I N 0.662 121.207 120.570 -0.041 0.000 2.385 70 I HA 0.196 4.366 4.170 -0.000 0.000 0.294 70 I C 0.500 176.672 176.117 0.091 0.000 0.988 70 I CA -0.636 60.727 61.300 0.104 0.000 1.265 70 I CB 0.571 38.592 38.000 0.035 0.000 1.388 70 I HN 0.006 nan 8.210 nan 0.000 0.480 71 W N 6.152 127.620 121.300 0.280 0.000 2.272 71 W HA 0.177 4.837 4.660 -0.001 0.000 0.318 71 W C 0.488 177.130 176.519 0.205 0.000 1.255 71 W CA -0.106 57.349 57.345 0.183 0.000 1.200 71 W CB 0.500 30.005 29.460 0.076 0.000 1.170 71 W HN 0.518 nan 8.180 nan 0.000 0.549 72 N N 1.658 120.562 118.700 0.339 0.000 2.725 72 N HA 0.783 5.523 4.740 -0.000 0.000 0.312 72 N C 0.596 176.235 175.510 0.216 0.000 1.295 72 N CA 0.030 53.216 53.050 0.226 0.000 0.914 72 N CB -0.177 38.386 38.487 0.126 0.000 1.177 72 N HN 0.680 nan 8.380 nan 0.000 0.601 73 G N -0.822 108.054 108.800 0.127 0.000 2.641 73 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.254 73 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.254 73 G C 0.603 175.532 174.900 0.049 0.000 1.315 73 G CA 0.499 45.643 45.100 0.074 0.000 0.907 73 G HN 0.665 nan 8.290 nan 0.000 0.572 74 M N -0.479 119.120 119.600 -0.001 0.000 2.213 74 M HA -0.078 4.401 4.480 -0.000 0.000 0.263 74 M C 2.755 179.034 176.300 -0.036 0.000 1.062 74 M CA 1.783 57.064 55.300 -0.032 0.000 1.105 74 M CB -0.458 32.106 32.600 -0.059 0.000 1.385 74 M HN 0.380 nan 8.290 nan 0.000 0.417 75 V N 0.285 120.195 119.914 -0.005 0.000 2.287 75 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 75 V C 2.587 178.602 176.094 -0.133 0.000 1.053 75 V CA 2.249 64.480 62.300 -0.115 0.000 1.027 75 V CB -1.674 30.100 31.823 -0.082 0.000 0.646 75 V HN 0.621 nan 8.190 nan 0.000 0.447 76 G N -0.419 108.421 108.800 0.066 0.000 2.442 76 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.219 76 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.219 76 G C 1.452 176.407 174.900 0.092 0.000 1.141 76 G CA 0.679 45.873 45.100 0.158 0.000 0.763 76 G HN 0.492 nan 8.290 nan 0.000 0.554 77 E N 0.426 120.657 120.200 0.050 0.000 2.118 77 E HA -0.066 4.284 4.350 -0.000 0.000 0.195 77 E C 2.656 179.225 176.600 -0.051 0.000 0.992 77 E CA 0.550 56.964 56.400 0.023 0.000 0.804 77 E CB -0.276 29.419 29.700 -0.009 0.000 0.741 77 E HN 0.468 nan 8.360 nan 0.000 0.458 78 L N 0.110 121.254 121.223 -0.132 0.000 2.044 78 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 78 L C 2.562 179.281 176.870 -0.251 0.000 1.075 78 L CA 0.563 55.289 54.840 -0.190 0.000 0.747 78 L CB -0.480 41.431 42.059 -0.247 0.000 0.903 78 L HN -0.036 nan 8.230 nan 0.000 0.435 79 V N -0.924 118.758 119.914 -0.387 0.000 2.332 79 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 79 V C 1.763 177.521 176.094 -0.560 0.000 1.055 79 V CA 1.757 63.714 62.300 -0.573 0.000 1.038 79 V CB -0.650 30.647 31.823 -0.877 0.000 0.651 79 V HN 0.369 nan 8.190 nan 0.000 0.450 80 Y N 0.270 120.548 120.300 -0.036 0.000 2.470 80 Y HA 0.473 5.023 4.550 -0.000 0.000 0.284 80 Y C 1.798 177.682 175.900 -0.027 0.000 1.188 80 Y CA -0.003 58.088 58.100 -0.016 0.000 1.269 80 Y CB -0.307 38.159 38.460 0.009 0.000 1.094 80 Y HN 0.304 nan 8.280 nan 0.000 0.518 81 G N 0.132 108.940 108.800 0.014 0.000 2.147 81 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.244 81 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.244 81 G C 1.303 176.208 174.900 0.008 0.000 1.005 81 G CA 0.416 45.516 45.100 -0.001 0.000 0.713 81 G HN 0.250 nan 8.290 nan 0.000 0.515 82 K N -0.383 120.030 120.400 0.021 0.000 2.314 82 K HA 0.503 4.823 4.320 -0.000 0.000 0.198 82 K C 1.221 177.813 176.600 -0.014 0.000 1.045 82 K CA 1.222 57.517 56.287 0.014 0.000 0.988 82 K CB 0.396 32.917 32.500 0.036 0.000 0.783 82 K HN 1.057 nan 8.250 nan 0.000 0.484 83 A N 0.705 123.504 122.820 -0.036 0.000 2.454 83 A HA 0.433 4.753 4.320 -0.000 0.000 0.302 83 A C -0.326 177.208 177.584 -0.083 0.000 1.079 83 A CA -0.641 51.362 52.037 -0.056 0.000 0.731 83 A CB 1.261 20.226 19.000 -0.060 0.000 1.299 83 A HN -0.079 nan 8.150 nan 0.000 0.413 84 D N -0.009 120.334 120.400 -0.095 0.000 2.301 84 D HA 0.203 4.843 4.640 -0.000 0.000 0.206 84 D C 0.140 176.350 176.300 -0.150 0.000 0.979 84 D CA 1.200 55.123 54.000 -0.129 0.000 0.874 84 D CB 0.697 41.404 40.800 -0.155 0.000 0.968 84 D HN 0.487 nan 8.370 nan 0.000 0.510 85 I N -0.533 119.958 120.570 -0.132 0.000 2.882 85 I HA 0.430 4.599 4.170 -0.000 0.000 0.298 85 I C -2.075 173.984 176.117 -0.097 0.000 1.462 85 I CA -0.830 60.393 61.300 -0.127 0.000 1.000 85 I CB 2.159 40.077 38.000 -0.137 0.000 1.340 85 I HN -0.204 nan 8.210 nan 0.000 0.462 86 A N 7.361 130.128 122.820 -0.089 0.000 2.319 86 A HA 0.795 5.115 4.320 -0.000 0.000 0.310 86 A C -1.171 176.398 177.584 -0.026 0.000 1.152 86 A CA -0.399 51.600 52.037 -0.063 0.000 0.783 86 A CB 0.789 19.747 19.000 -0.071 0.000 1.184 86 A HN 0.540 nan 8.150 nan 0.000 0.474 87 I N 2.586 123.134 120.570 -0.037 0.000 2.464 87 I HA 0.605 4.775 4.170 -0.000 0.000 0.277 87 I C 0.228 176.327 176.117 -0.030 0.000 1.040 87 I CA 0.089 61.362 61.300 -0.044 0.000 1.153 87 I CB 1.217 39.161 38.000 -0.093 0.000 1.274 87 I HN 0.816 nan 8.210 nan 0.000 0.469 88 A N 7.556 130.392 122.820 0.028 0.000 2.511 88 A HA 0.708 5.028 4.320 -0.000 0.000 0.293 88 A C -2.811 174.712 177.584 -0.103 0.000 1.098 88 A CA -0.912 51.106 52.037 -0.031 0.000 0.643 88 A CB 1.283 20.241 19.000 -0.069 0.000 1.302 88 A HN 0.330 nan 8.150 nan 0.000 0.446 89 P HA 0.290 nan 4.420 nan 0.000 0.230 89 P C -0.876 175.817 177.300 -1.011 0.000 1.791 89 P CA 0.219 62.487 63.100 -1.387 0.000 1.020 89 P CB -0.381 30.213 31.700 -1.843 0.000 1.977 90 L N 2.298 123.270 121.223 -0.418 0.000 2.265 90 L HA 0.361 4.701 4.340 -0.000 0.000 0.289 90 L C 0.027 176.923 176.870 0.044 0.000 1.033 90 L CA 0.042 54.865 54.840 -0.028 0.000 0.814 90 L CB 1.053 43.241 42.059 0.215 0.000 1.203 90 L HN -0.045 nan 8.230 nan 0.000 0.423 91 T N 6.297 120.873 114.554 0.036 0.000 2.851 91 T HA 0.369 4.719 4.350 -0.000 0.000 0.298 91 T C 0.483 175.009 174.700 -0.290 0.000 0.977 91 T CA -0.007 62.087 62.100 -0.009 0.000 1.126 91 T CB 0.148 69.004 68.868 -0.020 0.000 0.916 91 T HN 0.414 nan 8.240 nan 0.000 0.529 92 I N 4.359 124.580 120.570 -0.582 0.000 2.452 92 I HA 0.233 4.403 4.170 -0.000 0.000 0.287 92 I C 1.103 176.942 176.117 -0.463 0.000 1.079 92 I CA 0.006 60.676 61.300 -1.050 0.000 1.387 92 I CB 0.236 37.721 38.000 -0.859 0.000 1.404 92 I HN 0.731 nan 8.210 nan 0.000 0.522 93 T N 2.797 117.176 114.554 -0.291 0.000 2.883 93 T HA 0.324 4.673 4.350 -0.000 0.000 0.296 93 T C 0.457 175.158 174.700 0.002 0.000 1.117 93 T CA -0.895 61.154 62.100 -0.084 0.000 1.006 93 T CB 1.690 70.562 68.868 0.007 0.000 1.191 93 T HN 0.365 nan 8.240 nan 0.000 0.508 94 L N 2.448 123.683 121.223 0.021 0.000 1.989 94 L HA -0.015 4.325 4.340 -0.000 0.000 0.211 94 L C 2.672 179.599 176.870 0.094 0.000 1.071 94 L CA 2.663 57.531 54.840 0.046 0.000 0.749 94 L CB -1.070 41.007 42.059 0.030 0.000 0.890 94 L HN 0.793 nan 8.230 nan 0.000 0.431 95 V N -2.270 117.723 119.914 0.131 0.000 2.490 95 V HA -0.224 3.896 4.120 -0.000 0.000 0.250 95 V C 2.567 178.811 176.094 0.251 0.000 1.061 95 V CA 1.953 64.389 62.300 0.227 0.000 1.064 95 V CB -1.068 30.929 31.823 0.290 0.000 0.670 95 V HN 0.497 nan 8.190 nan 0.000 0.461 96 R N 0.388 121.002 120.500 0.191 0.000 2.075 96 R HA -0.022 4.318 4.340 -0.000 0.000 0.226 96 R C 2.419 178.757 176.300 0.063 0.000 1.114 96 R CA 1.402 57.533 56.100 0.052 0.000 0.972 96 R CB -0.340 30.121 30.300 0.267 0.000 0.869 96 R HN 0.611 nan 8.270 nan 0.000 0.437 97 E N 1.211 121.541 120.200 0.218 0.000 2.401 97 E HA -0.175 4.174 4.350 -0.000 0.000 0.199 97 E C 1.120 177.745 176.600 0.041 0.000 1.023 97 E CA 1.019 57.532 56.400 0.187 0.000 0.859 97 E CB 0.173 29.986 29.700 0.188 0.000 0.780 97 E HN 0.334 nan 8.360 nan 0.000 0.523 98 E N -0.816 119.399 120.200 0.024 0.000 2.285 98 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 98 E C 1.689 178.254 176.600 -0.058 0.000 0.997 98 E CA 1.106 57.511 56.400 0.008 0.000 0.845 98 E CB 0.513 30.250 29.700 0.062 0.000 0.782 98 E HN 0.360 nan 8.360 nan 0.000 0.491 99 V N -1.625 118.187 119.914 -0.171 0.000 3.612 99 V HA 0.294 4.413 4.120 -0.000 0.000 0.268 99 V C 0.633 176.519 176.094 -0.345 0.000 1.365 99 V CA -0.349 61.777 62.300 -0.289 0.000 1.044 99 V CB -0.204 31.305 31.823 -0.523 0.000 0.820 99 V HN 0.119 nan 8.190 nan 0.000 0.444 100 I N -2.937 117.429 120.570 -0.340 0.000 3.095 100 I HA 0.737 4.906 4.170 -0.000 0.000 0.310 100 I C -1.636 174.278 176.117 -0.338 0.000 1.196 100 I CA -0.786 60.283 61.300 -0.385 0.000 0.985 100 I CB 2.272 39.945 38.000 -0.545 0.000 1.250 100 I HN -0.192 nan 8.210 nan 0.000 0.446 101 D N 1.931 122.129 120.400 -0.336 0.000 2.229 101 D HA 0.607 5.246 4.640 -0.000 0.000 0.249 101 D C -1.325 174.778 176.300 -0.328 0.000 1.027 101 D CA 0.288 54.162 54.000 -0.210 0.000 0.923 101 D CB 1.947 42.675 40.800 -0.120 0.000 1.174 101 D HN 0.318 nan 8.370 nan 0.000 0.443 102 F N 0.102 120.036 119.950 -0.026 0.000 2.576 102 F HA 0.245 4.772 4.527 -0.000 0.000 0.313 102 F C 0.891 176.702 175.800 0.019 0.000 1.078 102 F CA -0.817 57.184 58.000 0.002 0.000 0.921 102 F CB 1.627 40.628 39.000 0.002 0.000 1.232 102 F HN 0.150 nan 8.300 nan 0.000 0.459 103 S N 1.841 117.704 115.700 0.272 0.000 2.655 103 S HA 0.460 4.930 4.470 -0.000 0.000 0.265 103 S C -0.112 174.588 174.600 0.166 0.000 1.240 103 S CA -1.001 57.306 58.200 0.179 0.000 0.986 103 S CB 0.669 63.976 63.200 0.177 0.000 0.985 103 S HN 0.390 nan 8.310 nan 0.000 0.562 104 K N 1.216 121.683 120.400 0.112 0.000 2.276 104 K HA 0.292 4.612 4.320 -0.000 0.000 0.259 104 K C -2.560 174.091 176.600 0.085 0.000 1.001 104 K CA -1.773 54.554 56.287 0.067 0.000 0.927 104 K CB -0.622 31.906 32.500 0.046 0.000 0.969 104 K HN 0.448 nan 8.250 nan 0.000 0.490 105 P HA -0.052 nan 4.420 nan 0.000 0.264 105 P C 0.107 177.430 177.300 0.038 0.000 1.183 105 P CA 0.281 63.346 63.100 -0.059 0.000 0.763 105 P CB 0.061 31.670 31.700 -0.152 0.000 0.807 106 F N 0.887 120.885 119.950 0.082 0.000 2.721 106 F HA 0.507 5.034 4.527 -0.000 0.000 0.301 106 F C 0.346 176.219 175.800 0.123 0.000 1.096 106 F CA -0.103 57.966 58.000 0.116 0.000 1.308 106 F CB 0.126 39.231 39.000 0.176 0.000 1.086 106 F HN 0.078 nan 8.300 nan 0.000 0.587 107 M N 0.503 119.898 119.600 -0.342 0.000 2.421 107 M HA 0.397 4.877 4.480 -0.000 0.000 0.287 107 M C -1.301 174.737 176.300 -0.437 0.000 1.183 107 M CA -0.430 54.679 55.300 -0.317 0.000 0.916 107 M CB 2.672 35.058 32.600 -0.356 0.000 1.701 107 M HN -0.141 nan 8.290 nan 0.000 0.470 108 S N 4.626 120.125 115.700 -0.335 0.000 2.472 108 S HA 0.875 5.344 4.470 -0.000 0.000 0.303 108 S C -0.883 173.501 174.600 -0.360 0.000 1.099 108 S CA -0.808 57.196 58.200 -0.327 0.000 1.077 108 S CB 1.424 64.500 63.200 -0.207 0.000 1.031 108 S HN 0.560 nan 8.310 nan 0.000 0.487 109 L N -0.072 120.916 121.223 -0.392 0.000 2.816 109 L HA 1.049 5.389 4.340 -0.000 0.000 0.262 109 L C -0.396 176.294 176.870 -0.300 0.000 1.106 109 L CA -0.822 53.811 54.840 -0.345 0.000 0.973 109 L CB 0.807 42.599 42.059 -0.444 0.000 1.570 109 L HN 0.784 nan 8.230 nan 0.000 0.379 110 G N -0.305 108.340 108.800 -0.260 0.000 2.601 110 G HA2 0.558 4.518 3.960 -0.000 0.000 0.291 110 G HA3 0.558 4.518 3.960 -0.000 0.000 0.291 110 G C -1.345 173.404 174.900 -0.252 0.000 1.456 110 G CA -0.807 44.132 45.100 -0.269 0.000 0.804 110 G HN 0.634 nan 8.290 nan 0.000 0.499 111 I N 1.653 122.023 120.570 -0.333 0.000 2.710 111 I HA 0.293 4.463 4.170 -0.000 0.000 0.286 111 I C 0.969 176.966 176.117 -0.201 0.000 1.181 111 I CA 0.498 61.621 61.300 -0.294 0.000 1.430 111 I CB 0.942 38.670 38.000 -0.452 0.000 1.367 111 I HN 0.604 nan 8.210 nan 0.000 0.577 112 S N 6.301 121.921 115.700 -0.134 0.000 2.697 112 S HA 0.716 5.186 4.470 -0.000 0.000 0.289 112 S C -0.747 173.813 174.600 -0.066 0.000 1.149 112 S CA -0.986 57.164 58.200 -0.083 0.000 0.850 112 S CB 1.816 64.984 63.200 -0.054 0.000 1.151 112 S HN 0.401 nan 8.310 nan 0.000 0.491 113 I N 1.598 122.146 120.570 -0.037 0.000 2.354 113 I HA 0.394 4.564 4.170 -0.000 0.000 0.292 113 I C -0.293 175.825 176.117 0.003 0.000 0.989 113 I CA -0.449 60.833 61.300 -0.030 0.000 1.188 113 I CB 1.644 39.624 38.000 -0.032 0.000 1.342 113 I HN 0.621 nan 8.210 nan 0.000 0.457 114 M N 8.712 128.331 119.600 0.031 0.000 2.205 114 M HA 0.618 5.098 4.480 -0.000 0.000 0.344 114 M C -1.111 175.247 176.300 0.097 0.000 1.085 114 M CA -0.501 54.853 55.300 0.091 0.000 1.001 114 M CB 1.210 33.915 32.600 0.175 0.000 1.626 114 M HN 0.623 nan 8.290 nan 0.000 0.442 115 I N 1.002 121.619 120.570 0.077 0.000 3.002 115 I HA 0.604 4.774 4.170 -0.000 0.000 0.310 115 I C -1.063 175.100 176.117 0.077 0.000 1.087 115 I CA -1.168 60.173 61.300 0.068 0.000 1.017 115 I CB 1.974 39.996 38.000 0.038 0.000 1.226 115 I HN 0.687 nan 8.210 nan 0.000 0.443 116 K N 2.822 123.267 120.400 0.076 0.000 2.249 116 K HA 0.275 4.594 4.320 -0.000 0.000 0.280 116 K C -0.410 176.220 176.600 0.050 0.000 1.033 116 K CA -0.435 55.893 56.287 0.068 0.000 0.946 116 K CB 0.794 33.336 32.500 0.070 0.000 1.005 116 K HN 0.567 nan 8.250 nan 0.000 0.469 117 K N 1.937 122.364 120.400 0.044 0.000 2.511 117 K HA -0.055 4.265 4.320 -0.000 0.000 0.280 117 K C 0.801 177.419 176.600 0.030 0.000 1.008 117 K CA 1.275 57.583 56.287 0.035 0.000 1.050 117 K CB 0.282 32.801 32.500 0.031 0.000 0.889 117 K HN 0.969 nan 8.250 nan 0.000 0.484 118 G N 2.044 110.859 108.800 0.026 0.000 2.232 118 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.226 118 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.226 118 G C 0.177 175.090 174.900 0.021 0.000 0.996 118 G CA -0.112 45.002 45.100 0.022 0.000 0.626 118 G HN 0.580 nan 8.290 nan 0.000 0.509 119 T N 4.385 118.954 114.554 0.025 0.000 2.867 119 T HA 0.435 4.785 4.350 -0.000 0.000 0.297 119 T C -1.636 173.073 174.700 0.014 0.000 0.989 119 T CA 0.349 62.463 62.100 0.023 0.000 1.159 119 T CB 1.515 70.399 68.868 0.027 0.000 0.928 119 T HN 0.272 nan 8.240 nan 0.000 0.538 120 P HA 0.288 nan 4.420 nan 0.000 0.230 120 P C -0.928 176.370 177.300 -0.003 0.000 1.791 120 P CA -0.092 63.011 63.100 0.005 0.000 1.020 120 P CB -0.219 31.484 31.700 0.005 0.000 1.977 121 I N 1.604 122.171 120.570 -0.005 0.000 2.571 121 I HA 0.218 4.387 4.170 -0.000 0.000 0.289 121 I C 0.736 176.844 176.117 -0.014 0.000 1.115 121 I CA -0.527 60.763 61.300 -0.018 0.000 1.045 121 I CB 2.435 40.417 38.000 -0.030 0.000 1.238 121 I HN 0.107 nan 8.210 nan 0.000 0.424 122 E N 3.101 123.292 120.200 -0.015 0.000 2.601 122 E HA 0.184 4.534 4.350 -0.000 0.000 0.219 122 E C -0.242 176.353 176.600 -0.009 0.000 0.964 122 E CA -0.026 56.368 56.400 -0.009 0.000 1.050 122 E CB 1.049 30.746 29.700 -0.005 0.000 1.068 122 E HN 0.708 nan 8.360 nan 0.000 0.496 123 S N -1.667 114.023 115.700 -0.017 0.000 2.627 123 S HA 0.499 4.969 4.470 -0.000 0.000 0.268 123 S C 0.532 175.123 174.600 -0.016 0.000 1.130 123 S CA -0.393 57.805 58.200 -0.004 0.000 0.819 123 S CB 0.915 64.118 63.200 0.005 0.000 1.100 123 S HN -0.037 nan 8.310 nan 0.000 0.465 124 A N 0.539 123.379 122.820 0.034 0.000 1.969 124 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 124 A C 1.905 179.502 177.584 0.021 0.000 1.169 124 A CA 1.773 53.843 52.037 0.056 0.000 0.635 124 A CB -1.028 18.141 19.000 0.282 0.000 0.810 124 A HN 0.946 nan 8.150 nan 0.000 0.445 125 E N -0.042 120.173 120.200 0.025 0.000 2.110 125 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 125 E C 1.089 177.674 176.600 -0.024 0.000 0.988 125 E CA 1.365 57.765 56.400 0.000 0.000 0.804 125 E CB -0.168 29.527 29.700 -0.008 0.000 0.745 125 E HN 0.503 nan 8.360 nan 0.000 0.458 126 D N 0.659 121.038 120.400 -0.035 0.000 2.117 126 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 126 D C 2.117 178.373 176.300 -0.073 0.000 0.987 126 D CA 0.843 54.817 54.000 -0.043 0.000 0.829 126 D CB -0.172 40.605 40.800 -0.038 0.000 0.961 126 D HN 0.274 nan 8.370 nan 0.000 0.460 127 L N 0.824 121.961 121.223 -0.144 0.000 2.056 127 L HA -0.146 4.193 4.340 -0.000 0.000 0.207 127 L C 2.541 179.308 176.870 -0.172 0.000 1.078 127 L CA 1.326 56.006 54.840 -0.267 0.000 0.749 127 L CB -0.532 41.124 42.059 -0.672 0.000 0.901 127 L HN 0.069 nan 8.230 nan 0.000 0.433 128 S N -0.394 115.237 115.700 -0.114 0.000 2.419 128 S HA -0.173 4.296 4.470 -0.000 0.000 0.233 128 S C 1.736 176.347 174.600 0.019 0.000 1.016 128 S CA 0.868 59.078 58.200 0.018 0.000 0.974 128 S CB -0.270 62.969 63.200 0.065 0.000 0.786 128 S HN 0.397 nan 8.310 nan 0.000 0.492 129 K N 0.898 121.294 120.400 -0.006 0.000 2.404 129 K HA 0.146 4.466 4.320 -0.000 0.000 0.194 129 K C 0.440 177.034 176.600 -0.010 0.000 1.023 129 K CA 0.026 56.311 56.287 -0.003 0.000 1.094 129 K CB 0.205 32.702 32.500 -0.006 0.000 0.841 129 K HN 0.703 nan 8.250 nan 0.000 0.523 130 Q N -1.115 118.674 119.800 -0.018 0.000 2.495 130 Q HA 0.305 4.644 4.340 -0.000 0.000 0.283 130 Q C 0.418 176.390 176.000 -0.047 0.000 1.097 130 Q CA -0.741 55.049 55.803 -0.022 0.000 0.836 130 Q CB 1.302 30.029 28.738 -0.017 0.000 1.426 130 Q HN -0.026 nan 8.270 nan 0.000 0.459 131 T N -4.541 109.986 114.554 -0.044 0.000 3.028 131 T HA 0.143 4.493 4.350 -0.000 0.000 0.262 131 T C 1.097 175.775 174.700 -0.036 0.000 0.916 131 T CA 0.408 62.464 62.100 -0.073 0.000 0.873 131 T CB -0.032 68.817 68.868 -0.032 0.000 1.232 131 T HN 0.498 nan 8.240 nan 0.000 0.529 132 E N 2.165 122.358 120.200 -0.011 0.000 2.058 132 E HA 0.038 4.387 4.350 -0.000 0.000 0.194 132 E C 0.250 176.864 176.600 0.023 0.000 0.997 132 E CA 0.924 57.329 56.400 0.009 0.000 0.801 132 E CB -0.435 29.271 29.700 0.010 0.000 0.746 132 E HN 0.701 nan 8.360 nan 0.000 0.450 133 I N 1.296 121.880 120.570 0.024 0.000 2.315 133 I HA 0.307 4.476 4.170 -0.000 0.000 0.291 133 I C 0.122 176.279 176.117 0.066 0.000 1.006 133 I CA -0.724 60.609 61.300 0.054 0.000 1.265 133 I CB 1.336 39.366 38.000 0.050 0.000 1.387 133 I HN 0.078 nan 8.210 nan 0.000 0.475 134 A N 7.079 129.957 122.820 0.096 0.000 2.304 134 A HA 0.682 5.002 4.320 -0.000 0.000 0.271 134 A C -0.915 176.682 177.584 0.023 0.000 1.091 134 A CA -0.035 52.058 52.037 0.095 0.000 0.812 134 A CB 0.431 19.578 19.000 0.245 0.000 1.056 134 A HN 0.717 nan 8.150 nan 0.000 0.489 135 Y N -1.967 118.323 120.300 -0.017 0.000 2.521 135 Y HA 0.705 5.255 4.550 -0.000 0.000 0.332 135 Y C -0.079 175.787 175.900 -0.057 0.000 1.121 135 Y CA -0.499 57.433 58.100 -0.279 0.000 1.037 135 Y CB 0.657 38.987 38.460 -0.216 0.000 1.330 135 Y HN 1.062 nan 8.280 nan 0.000 0.452 136 G N 0.406 109.259 108.800 0.088 0.000 2.827 136 G HA2 0.707 4.667 3.960 -0.000 0.000 0.296 136 G HA3 0.707 4.667 3.960 -0.000 0.000 0.296 136 G C -1.177 173.963 174.900 0.401 0.000 1.362 136 G CA -0.453 44.724 45.100 0.128 0.000 0.809 136 G HN 1.183 nan 8.290 nan 0.000 0.522 137 T N -2.801 112.067 114.554 0.523 0.000 2.716 137 T HA 0.660 5.010 4.350 -0.000 0.000 0.286 137 T C -0.929 174.213 174.700 0.738 0.000 1.052 137 T CA -0.649 61.820 62.100 0.614 0.000 1.024 137 T CB 1.460 70.612 68.868 0.474 0.000 1.349 137 T HN 0.967 nan 8.240 nan 0.000 0.525 138 L N 1.404 122.960 121.223 0.556 0.000 2.349 138 L HA 0.521 4.861 4.340 -0.000 0.000 0.275 138 L C -0.466 176.597 176.870 0.322 0.000 1.115 138 L CA 0.036 55.150 54.840 0.456 0.000 0.820 138 L CB 0.164 42.439 42.059 0.361 0.000 1.135 138 L HN 0.632 nan 8.230 nan 0.000 0.445 139 D N 2.319 122.877 120.400 0.263 0.000 2.341 139 D HA 0.218 4.857 4.640 -0.000 0.000 0.245 139 D C 0.462 176.850 176.300 0.147 0.000 1.106 139 D CA 0.646 54.733 54.000 0.145 0.000 0.905 139 D CB 1.095 41.963 40.800 0.114 0.000 1.202 139 D HN 0.708 nan 8.370 nan 0.000 0.426 140 S N -0.066 115.691 115.700 0.095 0.000 3.587 140 S HA -0.114 4.355 4.470 -0.000 0.000 0.337 140 S C 0.462 175.168 174.600 0.177 0.000 1.119 140 S CA 0.711 58.984 58.200 0.121 0.000 0.976 140 S CB -1.275 62.005 63.200 0.133 0.000 0.922 140 S HN 0.704 nan 8.310 nan 0.000 0.503 141 G N 0.483 109.368 108.800 0.142 0.000 2.568 141 G HA2 0.615 4.575 3.960 -0.000 0.000 0.313 141 G HA3 0.615 4.575 3.960 -0.000 0.000 0.313 141 G C 0.673 175.617 174.900 0.074 0.000 1.227 141 G CA -0.008 45.150 45.100 0.097 0.000 0.979 141 G HN 0.626 nan 8.290 nan 0.000 0.486 142 S N -0.978 114.737 115.700 0.025 0.000 2.428 142 S HA -0.092 4.377 4.470 -0.000 0.000 0.230 142 S C 2.011 176.642 174.600 0.052 0.000 1.014 142 S CA 1.734 59.954 58.200 0.032 0.000 0.957 142 S CB -0.324 62.869 63.200 -0.012 0.000 0.784 142 S HN 0.447 nan 8.310 nan 0.000 0.499 143 T N 2.334 116.920 114.554 0.053 0.000 2.777 143 T HA -0.028 4.322 4.350 -0.000 0.000 0.266 143 T C 1.739 176.638 174.700 0.331 0.000 1.040 143 T CA 1.569 63.746 62.100 0.129 0.000 1.141 143 T CB -0.273 68.662 68.868 0.112 0.000 0.868 143 T HN 0.554 nan 8.240 nan 0.000 0.444 144 K N 0.725 121.290 120.400 0.275 0.000 2.057 144 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 144 K C 2.296 178.932 176.600 0.060 0.000 1.049 144 K CA 1.334 57.795 56.287 0.290 0.000 0.931 144 K CB -0.035 32.577 32.500 0.187 0.000 0.714 144 K HN 0.064 nan 8.250 nan 0.000 0.440 145 E N 0.165 120.376 120.200 0.017 0.000 2.110 145 E HA -0.166 4.183 4.350 -0.000 0.000 0.193 145 E C 1.564 178.093 176.600 -0.119 0.000 0.988 145 E CA 0.993 57.342 56.400 -0.087 0.000 0.804 145 E CB -0.312 29.382 29.700 -0.011 0.000 0.745 145 E HN 0.371 nan 8.360 nan 0.000 0.458 146 F N -0.351 119.500 119.950 -0.166 0.000 2.069 146 F HA -0.190 4.337 4.527 -0.001 0.000 0.298 146 F C 1.767 177.378 175.800 -0.314 0.000 1.113 146 F CA 1.493 59.337 58.000 -0.259 0.000 1.214 146 F CB -0.500 38.284 39.000 -0.359 0.000 0.978 146 F HN 0.028 nan 8.300 nan 0.000 0.474 147 F N 0.677 120.519 119.950 -0.180 0.000 2.134 147 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 147 F C 2.752 178.154 175.800 -0.662 0.000 1.097 147 F CA 1.902 59.769 58.000 -0.221 0.000 1.264 147 F CB -0.826 38.313 39.000 0.233 0.000 1.001 147 F HN -0.100 nan 8.300 nan 0.000 0.479 148 R N 0.469 120.333 120.500 -1.059 0.000 2.120 148 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 148 R C 1.727 177.568 176.300 -0.765 0.000 1.123 148 R CA 1.392 56.441 56.100 -1.752 0.000 0.975 148 R CB -0.057 29.389 30.300 -1.423 0.000 0.866 148 R HN 0.195 nan 8.270 nan 0.000 0.446 149 R N -0.491 119.700 120.500 -0.515 0.000 2.362 149 R HA 0.152 4.491 4.340 -0.000 0.000 0.227 149 R C 0.276 176.386 176.300 -0.316 0.000 0.905 149 R CA -0.119 55.785 56.100 -0.327 0.000 1.067 149 R CB 0.798 30.948 30.300 -0.250 0.000 1.078 149 R HN -0.034 nan 8.270 nan 0.000 0.516 150 S N 0.824 116.273 115.700 -0.418 0.000 2.565 150 S HA 0.123 4.592 4.470 -0.000 0.000 0.276 150 S C 0.695 175.216 174.600 -0.133 0.000 1.326 150 S CA -0.301 57.674 58.200 -0.375 0.000 1.045 150 S CB 0.851 63.706 63.200 -0.575 0.000 0.918 150 S HN 0.169 nan 8.310 nan 0.000 0.505 151 K N 3.206 123.553 120.400 -0.089 0.000 2.358 151 K HA 0.266 4.586 4.320 -0.000 0.000 0.200 151 K C -0.172 176.418 176.600 -0.017 0.000 1.030 151 K CA -0.235 56.034 56.287 -0.030 0.000 1.097 151 K CB 0.229 32.710 32.500 -0.032 0.000 0.862 151 K HN 0.514 nan 8.250 nan 0.000 0.534 152 I N 1.967 122.526 120.570 -0.018 0.000 2.598 152 I HA -0.027 4.143 4.170 -0.000 0.000 0.284 152 I C 1.772 177.833 176.117 -0.093 0.000 1.140 152 I CA 0.227 61.478 61.300 -0.080 0.000 1.420 152 I CB 0.362 38.278 38.000 -0.140 0.000 1.387 152 I HN 0.140 nan 8.210 nan 0.000 0.553 153 A N 7.384 130.141 122.820 -0.105 0.000 1.873 153 A HA -0.214 4.105 4.320 -0.000 0.000 0.219 153 A C 2.229 179.788 177.584 -0.043 0.000 1.269 153 A CA 2.640 54.641 52.037 -0.060 0.000 0.671 153 A CB -1.032 17.927 19.000 -0.069 0.000 0.842 153 A HN 0.594 nan 8.150 nan 0.000 0.460 154 V N -0.941 118.876 119.914 -0.161 0.000 2.324 154 V HA -0.284 3.835 4.120 -0.000 0.000 0.250 154 V C 2.412 178.617 176.094 0.186 0.000 1.060 154 V CA 2.364 64.620 62.300 -0.074 0.000 1.042 154 V CB -1.100 30.596 31.823 -0.212 0.000 0.650 154 V HN 0.548 nan 8.190 nan 0.000 0.450 155 F N 0.714 120.791 119.950 0.210 0.000 2.206 155 F HA -0.038 4.489 4.527 -0.000 0.000 0.298 155 F C 2.258 178.290 175.800 0.386 0.000 1.090 155 F CA 1.052 59.265 58.000 0.355 0.000 1.323 155 F CB -1.227 37.855 39.000 0.137 0.000 1.028 155 F HN 0.320 nan 8.300 nan 0.000 0.492 156 D N 0.569 121.200 120.400 0.386 0.000 2.104 156 D HA -0.221 4.419 4.640 -0.000 0.000 0.194 156 D C 2.200 178.722 176.300 0.370 0.000 0.994 156 D CA 1.603 55.808 54.000 0.341 0.000 0.830 156 D CB -0.151 40.765 40.800 0.194 0.000 0.959 156 D HN 0.192 nan 8.370 nan 0.000 0.452 157 K N -0.633 119.939 120.400 0.286 0.000 2.063 157 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 157 K C 2.268 179.062 176.600 0.323 0.000 1.048 157 K CA 1.374 57.808 56.287 0.245 0.000 0.928 157 K CB -0.131 32.473 32.500 0.174 0.000 0.713 157 K HN 0.219 nan 8.250 nan 0.000 0.442 158 M N -0.397 119.458 119.600 0.424 0.000 2.117 158 M HA -0.197 4.282 4.480 -0.000 0.000 0.262 158 M C 2.079 178.661 176.300 0.469 0.000 1.065 158 M CA 1.561 57.160 55.300 0.498 0.000 1.114 158 M CB -0.437 32.459 32.600 0.494 0.000 1.361 158 M HN 0.434 nan 8.290 nan 0.000 0.408 159 W N 1.015 122.512 121.300 0.328 0.000 2.388 159 W HA -0.169 4.491 4.660 -0.001 0.000 0.294 159 W C 1.563 178.196 176.519 0.191 0.000 1.212 159 W CA 1.624 59.126 57.345 0.262 0.000 1.271 159 W CB -0.289 29.356 29.460 0.308 0.000 1.126 159 W HN 0.152 nan 8.180 nan 0.000 0.535 160 T N 0.341 114.936 114.554 0.068 0.000 2.788 160 T HA -0.293 4.057 4.350 -0.000 0.000 0.268 160 T C 1.303 175.921 174.700 -0.137 0.000 1.044 160 T CA 1.960 64.010 62.100 -0.083 0.000 1.139 160 T CB -0.736 68.177 68.868 0.076 0.000 0.867 160 T HN 0.427 nan 8.240 nan 0.000 0.454 161 Y N 1.254 121.474 120.300 -0.133 0.000 2.153 161 Y HA 0.025 4.575 4.550 -0.000 0.000 0.289 161 Y C 2.283 177.993 175.900 -0.317 0.000 1.127 161 Y CA 1.123 59.111 58.100 -0.188 0.000 1.131 161 Y CB -0.374 37.995 38.460 -0.152 0.000 0.995 161 Y HN 0.055 nan 8.280 nan 0.000 0.505 162 M N 0.971 120.204 119.600 -0.612 0.000 2.108 162 M HA -0.211 4.269 4.480 -0.000 0.000 0.261 162 M C 2.357 178.249 176.300 -0.680 0.000 1.066 162 M CA 2.354 57.174 55.300 -0.801 0.000 1.107 162 M CB -0.401 31.987 32.600 -0.353 0.000 1.356 162 M HN 0.373 nan 8.290 nan 0.000 0.406 163 R N 0.096 120.174 120.500 -0.703 0.000 2.152 163 R HA -0.071 4.268 4.340 -0.000 0.000 0.232 163 R C 1.438 177.543 176.300 -0.324 0.000 1.117 163 R CA 1.779 57.536 56.100 -0.571 0.000 0.981 163 R CB -0.644 29.040 30.300 -1.026 0.000 0.870 163 R HN 0.384 nan 8.270 nan 0.000 0.451 164 S N -0.645 114.826 115.700 -0.382 0.000 2.663 164 S HA 0.482 4.952 4.470 -0.000 0.000 0.243 164 S C 0.378 174.788 174.600 -0.316 0.000 1.009 164 S CA -0.443 57.596 58.200 -0.268 0.000 0.988 164 S CB 0.869 63.950 63.200 -0.198 0.000 0.896 164 S HN 0.431 nan 8.310 nan 0.000 0.502 165 A N 1.490 124.011 122.820 -0.499 0.000 2.401 165 A HA 0.615 4.935 4.320 -0.000 0.000 0.259 165 A C 0.058 177.460 177.584 -0.305 0.000 1.103 165 A CA -0.278 51.441 52.037 -0.531 0.000 0.789 165 A CB 0.306 18.720 19.000 -0.977 0.000 1.035 165 A HN 0.565 nan 8.150 nan 0.000 0.491 166 E N 2.010 122.091 120.200 -0.199 0.000 2.256 166 E HA 0.454 4.804 4.350 -0.000 0.000 0.268 166 E C -2.338 174.206 176.600 -0.093 0.000 0.877 166 E CA -1.496 54.829 56.400 -0.126 0.000 0.757 166 E CB 1.219 30.865 29.700 -0.090 0.000 1.183 166 E HN 0.647 nan 8.360 nan 0.000 0.418 167 P HA 0.021 nan 4.420 nan 0.000 0.272 167 P C -0.447 176.783 177.300 -0.117 0.000 1.254 167 P CA -0.535 62.515 63.100 -0.083 0.000 0.795 167 P CB 0.477 32.135 31.700 -0.070 0.000 1.022 168 S N -0.292 115.357 115.700 -0.086 0.000 2.546 168 S HA 0.036 4.506 4.470 -0.000 0.000 0.290 168 S C 1.016 175.518 174.600 -0.163 0.000 1.290 168 S CA -0.319 57.829 58.200 -0.086 0.000 1.069 168 S CB -0.153 63.077 63.200 0.049 0.000 0.846 168 S HN 0.318 nan 8.310 nan 0.000 0.495 169 V N 3.516 123.213 119.914 -0.362 0.000 3.649 169 V HA 0.409 4.529 4.120 -0.000 0.000 0.275 169 V C 0.196 176.149 176.094 -0.236 0.000 1.281 169 V CA -0.123 62.004 62.300 -0.287 0.000 1.143 169 V CB -1.210 30.384 31.823 -0.382 0.000 0.892 169 V HN 0.619 nan 8.190 nan 0.000 0.441 170 F N 1.593 121.591 119.950 0.079 0.000 2.371 170 F HA 0.704 5.231 4.527 -0.001 0.000 0.329 170 F C 0.332 176.179 175.800 0.079 0.000 1.107 170 F CA -0.719 57.360 58.000 0.131 0.000 1.137 170 F CB 1.477 40.545 39.000 0.114 0.000 1.214 170 F HN 0.036 nan 8.300 nan 0.000 0.536 171 V N -0.077 120.025 119.914 0.313 0.000 3.040 171 V HA 0.579 4.699 4.120 -0.000 0.000 0.312 171 V C 0.433 176.636 176.094 0.182 0.000 1.115 171 V CA -1.170 61.221 62.300 0.151 0.000 0.998 171 V CB 2.137 33.968 31.823 0.013 0.000 1.042 171 V HN 0.770 nan 8.190 nan 0.000 0.433 172 R N 0.841 121.412 120.500 0.118 0.000 2.119 172 R HA 0.181 4.520 4.340 -0.000 0.000 0.222 172 R C 0.700 177.088 176.300 0.147 0.000 1.088 172 R CA 1.376 57.548 56.100 0.119 0.000 0.984 172 R CB -0.045 30.300 30.300 0.075 0.000 0.884 172 R HN 0.975 nan 8.270 nan 0.000 0.447 173 T N -3.736 110.902 114.554 0.141 0.000 2.883 173 T HA 0.149 4.498 4.350 -0.000 0.000 0.296 173 T C 1.046 175.871 174.700 0.209 0.000 1.117 173 T CA -0.464 61.743 62.100 0.177 0.000 1.006 173 T CB 1.904 70.846 68.868 0.122 0.000 1.191 173 T HN 0.081 nan 8.240 nan 0.000 0.508 174 T N -0.946 113.780 114.554 0.287 0.000 2.867 174 T HA 0.006 4.356 4.350 -0.000 0.000 0.268 174 T C 2.331 177.161 174.700 0.217 0.000 1.057 174 T CA 1.131 63.464 62.100 0.388 0.000 1.136 174 T CB -0.937 68.176 68.868 0.407 0.000 0.874 174 T HN 0.932 nan 8.240 nan 0.000 0.466 175 A N 1.511 124.423 122.820 0.153 0.000 1.972 175 A HA -0.095 4.224 4.320 -0.000 0.000 0.219 175 A C 2.310 179.904 177.584 0.017 0.000 1.169 175 A CA 1.772 53.865 52.037 0.093 0.000 0.635 175 A CB -0.777 18.273 19.000 0.084 0.000 0.810 175 A HN 0.718 nan 8.150 nan 0.000 0.446 176 E N -0.660 119.531 120.200 -0.015 0.000 2.107 176 E HA -0.062 4.287 4.350 -0.000 0.000 0.191 176 E C 2.063 178.529 176.600 -0.223 0.000 0.982 176 E CA 0.786 57.135 56.400 -0.085 0.000 0.809 176 E CB -0.325 29.340 29.700 -0.057 0.000 0.756 176 E HN 0.521 nan 8.360 nan 0.000 0.459 177 G N 0.513 109.074 108.800 -0.398 0.000 2.402 177 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.216 177 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.216 177 G C 1.628 176.237 174.900 -0.484 0.000 1.162 177 G CA 0.817 45.336 45.100 -0.968 0.000 0.777 177 G HN 0.198 nan 8.290 nan 0.000 0.539 178 V N 1.621 121.440 119.914 -0.158 0.000 2.295 178 V HA -0.126 3.994 4.120 -0.000 0.000 0.246 178 V C 3.330 179.433 176.094 0.015 0.000 1.049 178 V CA 2.001 64.333 62.300 0.053 0.000 1.024 178 V CB -0.901 30.997 31.823 0.125 0.000 0.648 178 V HN 0.459 nan 8.190 nan 0.000 0.447 179 A N 0.005 122.808 122.820 -0.029 0.000 1.933 179 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 179 A C 2.404 179.954 177.584 -0.057 0.000 1.175 179 A CA 2.130 54.148 52.037 -0.031 0.000 0.628 179 A CB -0.575 18.401 19.000 -0.040 0.000 0.814 179 A HN 0.496 nan 8.150 nan 0.000 0.444 180 R N -0.496 119.925 120.500 -0.131 0.000 2.092 180 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 180 R C 1.890 178.172 176.300 -0.030 0.000 1.119 180 R CA 1.593 57.568 56.100 -0.208 0.000 0.970 180 R CB -0.354 29.625 30.300 -0.535 0.000 0.864 180 R HN 0.306 nan 8.270 nan 0.000 0.440 181 V N 0.874 120.864 119.914 0.127 0.000 2.295 181 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 181 V C 2.337 178.508 176.094 0.128 0.000 1.049 181 V CA 1.977 64.425 62.300 0.246 0.000 1.024 181 V CB -0.491 31.477 31.823 0.242 0.000 0.648 181 V HN 0.372 nan 8.190 nan 0.000 0.447 182 R N 0.634 121.180 120.500 0.077 0.000 2.120 182 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 182 R C 2.218 178.539 176.300 0.035 0.000 1.123 182 R CA 1.648 57.779 56.100 0.052 0.000 0.975 182 R CB -0.209 30.113 30.300 0.037 0.000 0.866 182 R HN 0.696 nan 8.270 nan 0.000 0.446 183 K N -1.074 119.337 120.400 0.018 0.000 2.361 183 K HA 0.192 4.511 4.320 -0.000 0.000 0.194 183 K C 1.104 177.711 176.600 0.010 0.000 1.032 183 K CA 0.563 56.853 56.287 0.005 0.000 1.048 183 K CB 0.588 33.076 32.500 -0.020 0.000 0.842 183 K HN -0.189 nan 8.250 nan 0.000 0.526 184 S N 1.521 117.240 115.700 0.032 0.000 2.631 184 S HA 0.111 4.581 4.470 -0.000 0.000 0.217 184 S C -0.446 174.190 174.600 0.059 0.000 0.958 184 S CA -0.194 58.035 58.200 0.049 0.000 0.920 184 S CB -0.276 62.984 63.200 0.101 0.000 0.776 184 S HN 0.353 nan 8.310 nan 0.000 0.517 185 K N 0.470 120.900 120.400 0.049 0.000 3.071 185 K HA -0.233 4.087 4.320 -0.000 0.000 0.262 185 K C 0.842 177.473 176.600 0.052 0.000 0.977 185 K CA 0.295 56.608 56.287 0.044 0.000 0.721 185 K CB -2.150 30.368 32.500 0.031 0.000 1.293 185 K HN 0.581 nan 8.250 nan 0.000 0.475 186 G N -0.382 108.460 108.800 0.070 0.000 2.176 186 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.253 186 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.253 186 G C 0.600 175.547 174.900 0.078 0.000 0.979 186 G CA 0.432 45.573 45.100 0.068 0.000 0.641 186 G HN 0.215 nan 8.290 nan 0.000 0.530 187 K N -0.746 119.713 120.400 0.098 0.000 2.404 187 K HA 0.285 4.605 4.320 -0.000 0.000 0.194 187 K C -0.066 176.643 176.600 0.182 0.000 1.023 187 K CA -0.076 56.276 56.287 0.108 0.000 1.094 187 K CB 0.271 32.823 32.500 0.087 0.000 0.841 187 K HN 0.590 nan 8.250 nan 0.000 0.523 188 Y N 0.116 120.449 120.300 0.054 0.000 2.421 188 Y HA 0.490 5.040 4.550 -0.000 0.000 0.339 188 Y C -1.452 174.516 175.900 0.113 0.000 0.996 188 Y CA -1.340 56.806 58.100 0.076 0.000 1.046 188 Y CB 1.566 40.049 38.460 0.038 0.000 1.226 188 Y HN -0.036 nan 8.280 nan 0.000 0.445 189 A N 5.521 128.066 122.820 -0.458 0.000 2.350 189 A HA 0.717 5.036 4.320 -0.000 0.000 0.324 189 A C -2.201 175.160 177.584 -0.372 0.000 1.118 189 A CA -0.517 51.375 52.037 -0.242 0.000 0.783 189 A CB 0.779 19.718 19.000 -0.102 0.000 1.236 189 A HN 0.611 nan 8.150 nan 0.000 0.457 190 F N 3.294 123.114 119.950 -0.216 0.000 2.449 190 F HA 0.523 5.050 4.527 -0.000 0.000 0.342 190 F C -0.967 174.842 175.800 0.015 0.000 1.127 190 F CA -1.767 56.193 58.000 -0.067 0.000 0.975 190 F CB 1.352 40.433 39.000 0.136 0.000 1.146 190 F HN 0.303 nan 8.300 nan 0.000 0.444 191 L N 8.083 129.213 121.223 -0.155 0.000 2.261 191 L HA 0.467 4.807 4.340 -0.000 0.000 0.289 191 L C -0.299 176.254 176.870 -0.529 0.000 1.059 191 L CA -0.250 54.459 54.840 -0.218 0.000 0.816 191 L CB 0.264 42.328 42.059 0.009 0.000 1.191 191 L HN 0.738 nan 8.230 nan 0.000 0.431 192 L N 0.527 121.470 121.223 -0.467 0.000 2.600 192 L HA 0.633 4.973 4.340 -0.000 0.000 0.257 192 L C -0.341 176.413 176.870 -0.193 0.000 1.048 192 L CA -1.075 53.510 54.840 -0.425 0.000 0.869 192 L CB 2.070 43.758 42.059 -0.617 0.000 1.482 192 L HN 0.352 nan 8.230 nan 0.000 0.408 193 E N 0.746 120.873 120.200 -0.121 0.000 2.413 193 E HA 0.039 4.389 4.350 -0.000 0.000 0.263 193 E C 0.918 177.510 176.600 -0.014 0.000 1.015 193 E CA 0.478 56.831 56.400 -0.078 0.000 0.916 193 E CB 1.184 30.867 29.700 -0.028 0.000 0.947 193 E HN 0.775 nan 8.360 nan 0.000 0.440 194 S N 2.060 117.734 115.700 -0.043 0.000 2.380 194 S HA -0.292 4.178 4.470 -0.000 0.000 0.229 194 S C 1.997 176.663 174.600 0.111 0.000 1.043 194 S CA 1.992 60.196 58.200 0.008 0.000 1.038 194 S CB -1.020 62.153 63.200 -0.046 0.000 0.872 194 S HN 0.750 nan 8.310 nan 0.000 0.456 195 T N 0.829 115.458 114.554 0.124 0.000 2.635 195 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 195 T C 1.877 176.908 174.700 0.550 0.000 1.040 195 T CA 1.676 63.965 62.100 0.314 0.000 1.156 195 T CB -0.587 68.512 68.868 0.385 0.000 0.863 195 T HN 0.233 nan 8.240 nan 0.000 0.430 196 M N 1.704 121.549 119.600 0.409 0.000 2.175 196 M HA 0.055 4.535 4.480 -0.000 0.000 0.264 196 M C 2.356 178.848 176.300 0.320 0.000 1.063 196 M CA 0.992 56.514 55.300 0.370 0.000 1.119 196 M CB -1.621 31.151 32.600 0.285 0.000 1.377 196 M HN 0.319 nan 8.290 nan 0.000 0.415 197 N N 1.046 119.886 118.700 0.234 0.000 2.058 197 N HA -0.171 4.569 4.740 -0.000 0.000 0.191 197 N C 1.499 177.137 175.510 0.214 0.000 1.037 197 N CA 1.568 54.728 53.050 0.183 0.000 0.848 197 N CB -0.084 38.468 38.487 0.109 0.000 1.021 197 N HN 0.453 nan 8.380 nan 0.000 0.422 198 E N -1.169 119.198 120.200 0.277 0.000 2.153 198 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 198 E C 1.682 178.498 176.600 0.359 0.000 0.988 198 E CA 0.882 57.481 56.400 0.333 0.000 0.811 198 E CB -0.239 29.697 29.700 0.392 0.000 0.746 198 E HN 0.469 nan 8.360 nan 0.000 0.466 199 Y N 1.573 122.010 120.300 0.227 0.000 2.133 199 Y HA -0.207 4.342 4.550 -0.001 0.000 0.287 199 Y C 2.020 177.879 175.900 -0.069 0.000 1.134 199 Y CA 1.256 59.271 58.100 -0.143 0.000 1.133 199 Y CB -0.153 38.028 38.460 -0.465 0.000 0.987 199 Y HN -0.067 nan 8.280 nan 0.000 0.502 200 I N 1.034 121.555 120.570 -0.081 0.000 2.335 200 I HA -0.290 3.880 4.170 -0.000 0.000 0.251 200 I C 2.368 178.423 176.117 -0.103 0.000 1.129 200 I CA 1.790 63.010 61.300 -0.134 0.000 1.402 200 I CB -1.479 36.568 38.000 0.078 0.000 1.069 200 I HN 0.446 nan 8.210 nan 0.000 0.424 201 E N 0.587 120.783 120.200 -0.007 0.000 2.333 201 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 201 E C 1.366 177.964 176.600 -0.003 0.000 1.007 201 E CA 0.793 57.210 56.400 0.029 0.000 0.845 201 E CB 0.250 30.007 29.700 0.094 0.000 0.766 201 E HN 0.463 nan 8.360 nan 0.000 0.507 202 Q N 0.188 119.940 119.800 -0.080 0.000 2.220 202 Q HA 0.140 4.480 4.340 -0.000 0.000 0.205 202 Q C -0.224 175.672 176.000 -0.175 0.000 0.865 202 Q CA 0.117 55.870 55.803 -0.083 0.000 0.960 202 Q CB 0.822 29.523 28.738 -0.062 0.000 1.097 202 Q HN 0.029 nan 8.270 nan 0.000 0.493 203 R N 0.710 121.081 120.500 -0.216 0.000 2.711 203 R HA 0.435 4.775 4.340 -0.000 0.000 0.284 203 R C 0.064 176.307 176.300 -0.094 0.000 0.968 203 R CA -0.653 55.327 56.100 -0.200 0.000 0.924 203 R CB 1.462 31.577 30.300 -0.308 0.000 1.162 203 R HN -0.033 nan 8.270 nan 0.000 0.465 204 K N 2.386 122.750 120.400 -0.061 0.000 2.319 204 K HA 0.096 4.416 4.320 -0.000 0.000 0.265 204 K C -1.422 175.165 176.600 -0.021 0.000 1.000 204 K CA -1.071 55.199 56.287 -0.028 0.000 0.943 204 K CB 0.436 32.927 32.500 -0.015 0.000 0.950 204 K HN 0.317 nan 8.250 nan 0.000 0.485 205 P HA 0.075 nan 4.420 nan 0.000 0.255 205 P C -0.718 176.583 177.300 0.003 0.000 1.427 205 P CA -0.025 63.075 63.100 0.001 0.000 0.863 205 P CB -0.527 31.178 31.700 0.007 0.000 1.444 206 c N 1.154 119.752 118.600 -0.004 0.000 4.028 206 c HA -0.119 4.450 4.570 -0.000 0.000 0.300 206 c C 1.120 175.220 174.090 0.016 0.000 1.399 206 c CA 0.960 57.291 56.329 0.004 0.000 2.051 206 c CB -3.112 39.402 42.510 0.006 0.000 1.318 206 c HN 0.524 nan 8.230 nan 0.000 0.696 207 D N -0.538 119.874 120.400 0.021 0.000 2.431 207 D HA 0.164 4.804 4.640 -0.000 0.000 0.213 207 D C 0.519 176.844 176.300 0.042 0.000 1.130 207 D CA 0.761 54.779 54.000 0.030 0.000 0.834 207 D CB 0.119 40.936 40.800 0.028 0.000 0.985 207 D HN 0.708 nan 8.370 nan 0.000 0.504 208 T N -1.693 112.889 114.554 0.046 0.000 2.916 208 T HA 0.737 5.087 4.350 -0.000 0.000 0.292 208 T C -0.067 174.669 174.700 0.060 0.000 1.055 208 T CA -0.952 61.185 62.100 0.063 0.000 1.009 208 T CB 2.386 71.305 68.868 0.084 0.000 1.118 208 T HN 0.232 nan 8.240 nan 0.000 0.497 209 M N -0.260 119.380 119.600 0.066 0.000 2.603 209 M HA 0.589 5.069 4.480 -0.000 0.000 0.275 209 M C -1.408 174.930 176.300 0.063 0.000 1.226 209 M CA -1.106 54.231 55.300 0.063 0.000 0.870 209 M CB 2.336 34.965 32.600 0.049 0.000 1.716 209 M HN 0.672 nan 8.290 nan 0.000 0.482 210 K N 1.817 122.255 120.400 0.064 0.000 2.258 210 K HA 0.586 4.906 4.320 -0.000 0.000 0.284 210 K C -1.735 174.886 176.600 0.034 0.000 1.051 210 K CA -0.538 55.780 56.287 0.052 0.000 0.923 210 K CB 1.491 34.027 32.500 0.061 0.000 1.046 210 K HN 0.644 nan 8.250 nan 0.000 0.474 211 V N 4.752 124.679 119.914 0.022 0.000 2.555 211 V HA 0.711 4.830 4.120 -0.000 0.000 0.302 211 V C -0.012 176.084 176.094 0.005 0.000 1.038 211 V CA 0.907 63.214 62.300 0.013 0.000 0.887 211 V CB 0.826 32.654 31.823 0.009 0.000 0.991 211 V HN 1.163 nan 8.190 nan 0.000 0.434 212 G N 4.379 113.181 108.800 0.004 0.000 2.741 212 G HA2 0.132 4.092 3.960 -0.000 0.000 0.222 212 G HA3 0.132 4.092 3.960 -0.000 0.000 0.222 212 G C 0.244 175.143 174.900 -0.002 0.000 1.364 212 G CA -0.162 44.939 45.100 0.002 0.000 0.866 212 G HN 1.733 nan 8.290 nan 0.000 0.555 213 G N -0.689 108.109 108.800 -0.003 0.000 2.535 213 G HA2 0.550 4.510 3.960 -0.000 0.000 0.303 213 G HA3 0.550 4.510 3.960 -0.000 0.000 0.303 213 G C 0.041 174.927 174.900 -0.024 0.000 1.237 213 G CA -0.158 44.934 45.100 -0.013 0.000 0.986 213 G HN 0.831 nan 8.290 nan 0.000 0.494 214 N N -0.823 117.849 118.700 -0.047 0.000 2.482 214 N HA 0.129 4.868 4.740 -0.000 0.000 0.260 214 N C 1.097 176.558 175.510 -0.081 0.000 1.236 214 N CA -0.588 52.411 53.050 -0.085 0.000 0.938 214 N CB 1.571 39.986 38.487 -0.118 0.000 1.128 214 N HN 0.140 nan 8.380 nan 0.000 0.448 215 L N 0.323 121.460 121.223 -0.143 0.000 2.313 215 L HA 0.040 4.380 4.340 -0.000 0.000 0.214 215 L C 0.694 177.448 176.870 -0.193 0.000 1.119 215 L CA 1.213 55.972 54.840 -0.135 0.000 0.809 215 L CB -0.556 41.287 42.059 -0.360 0.000 0.933 215 L HN 0.683 nan 8.230 nan 0.000 0.449 216 D N -3.910 116.306 120.400 -0.307 0.000 2.825 216 D HA 0.355 4.995 4.640 -0.000 0.000 0.327 216 D C -0.892 175.263 176.300 -0.242 0.000 1.277 216 D CA -0.669 53.159 54.000 -0.286 0.000 0.950 216 D CB 1.060 41.544 40.800 -0.526 0.000 1.438 216 D HN -0.261 nan 8.370 nan 0.000 0.526 217 S N -1.063 114.512 115.700 -0.209 0.000 2.557 217 S HA 0.719 5.189 4.470 -0.000 0.000 0.291 217 S C -0.633 173.842 174.600 -0.209 0.000 1.116 217 S CA -0.892 57.192 58.200 -0.193 0.000 0.992 217 S CB 1.506 64.624 63.200 -0.138 0.000 1.028 217 S HN 0.689 nan 8.310 nan 0.000 0.484 218 K N 0.675 120.926 120.400 -0.248 0.000 2.454 218 K HA 0.853 5.172 4.320 -0.000 0.000 0.279 218 K C -0.646 175.760 176.600 -0.324 0.000 1.020 218 K CA -1.244 54.886 56.287 -0.261 0.000 0.850 218 K CB 0.929 33.267 32.500 -0.270 0.000 1.529 218 K HN 0.672 nan 8.250 nan 0.000 0.390 219 G N -0.363 108.229 108.800 -0.347 0.000 2.692 219 G HA2 0.555 4.515 3.960 -0.000 0.000 0.291 219 G HA3 0.555 4.515 3.960 -0.000 0.000 0.291 219 G C -2.026 172.630 174.900 -0.406 0.000 1.423 219 G CA -0.629 44.211 45.100 -0.434 0.000 0.843 219 G HN 0.287 nan 8.290 nan 0.000 0.486 220 Y N -0.335 119.648 120.300 -0.528 0.000 2.334 220 Y HA 0.719 5.269 4.550 -0.000 0.000 0.328 220 Y C 0.874 176.440 175.900 -0.558 0.000 1.130 220 Y CA -1.031 56.703 58.100 -0.611 0.000 1.163 220 Y CB 2.082 39.967 38.460 -0.959 0.000 1.207 220 Y HN 0.734 nan 8.280 nan 0.000 0.471 221 G N 2.432 111.280 108.800 0.081 0.000 2.612 221 G HA2 0.562 4.521 3.960 -0.000 0.000 0.298 221 G HA3 0.562 4.521 3.960 -0.000 0.000 0.298 221 G C -1.471 173.815 174.900 0.644 0.000 1.336 221 G CA -0.822 44.506 45.100 0.380 0.000 0.953 221 G HN 0.368 nan 8.290 nan 0.000 0.482 222 I N 1.496 122.383 120.570 0.528 0.000 2.471 222 I HA 0.401 4.570 4.170 -0.000 0.000 0.286 222 I C 0.865 177.084 176.117 0.170 0.000 1.079 222 I CA -0.450 61.024 61.300 0.290 0.000 1.398 222 I CB 0.739 38.824 38.000 0.141 0.000 1.403 222 I HN 0.522 nan 8.210 nan 0.000 0.530 223 A N 5.943 128.768 122.820 0.009 0.000 2.325 223 A HA 0.857 5.176 4.320 -0.000 0.000 0.333 223 A C 0.128 177.576 177.584 -0.226 0.000 1.155 223 A CA -0.345 51.526 52.037 -0.278 0.000 0.814 223 A CB 1.091 19.732 19.000 -0.598 0.000 1.206 223 A HN 0.779 nan 8.150 nan 0.000 0.482 224 T N -0.617 113.778 114.554 -0.265 0.000 2.883 224 T HA 0.734 5.084 4.350 -0.000 0.000 0.296 224 T C -3.201 171.358 174.700 -0.235 0.000 1.117 224 T CA -2.059 59.918 62.100 -0.205 0.000 1.006 224 T CB 1.415 70.196 68.868 -0.145 0.000 1.191 224 T HN 0.300 nan 8.240 nan 0.000 0.508 225 P HA 0.264 nan 4.420 nan 0.000 0.269 225 P C -0.508 176.688 177.300 -0.173 0.000 1.209 225 P CA -0.454 62.527 63.100 -0.198 0.000 0.776 225 P CB 0.344 31.950 31.700 -0.157 0.000 0.876 226 K N 2.584 122.877 120.400 -0.179 0.000 2.491 226 K HA 0.181 4.500 4.320 -0.000 0.000 0.279 226 K C 1.288 177.828 176.600 -0.100 0.000 1.026 226 K CA 1.568 57.772 56.287 -0.138 0.000 1.070 226 K CB -1.255 31.165 32.500 -0.133 0.000 0.887 226 K HN 0.709 nan 8.250 nan 0.000 0.481 227 G N 2.265 111.017 108.800 -0.080 0.000 2.184 227 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.264 227 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.264 227 G C 0.199 175.063 174.900 -0.059 0.000 0.975 227 G CA 0.510 45.574 45.100 -0.059 0.000 0.642 227 G HN 0.916 nan 8.290 nan 0.000 0.536 228 S N 0.345 116.000 115.700 -0.076 0.000 2.558 228 S HA 0.396 4.866 4.470 -0.000 0.000 0.287 228 S C 2.032 176.598 174.600 -0.058 0.000 1.321 228 S CA 1.023 59.178 58.200 -0.076 0.000 1.048 228 S CB 0.822 63.962 63.200 -0.099 0.000 0.844 228 S HN 1.582 nan 8.310 nan 0.000 0.512 229 S N 4.764 120.433 115.700 -0.052 0.000 2.428 229 S HA -0.021 4.448 4.470 -0.000 0.000 0.230 229 S C 1.853 176.435 174.600 -0.030 0.000 1.014 229 S CA 0.589 58.768 58.200 -0.035 0.000 0.957 229 S CB -0.575 62.608 63.200 -0.029 0.000 0.784 229 S HN 0.728 nan 8.310 nan 0.000 0.499 230 L N 1.515 122.705 121.223 -0.054 0.000 2.265 230 L HA -0.001 4.338 4.340 -0.000 0.000 0.215 230 L C 2.794 179.655 176.870 -0.016 0.000 1.117 230 L CA 0.871 55.682 54.840 -0.048 0.000 0.782 230 L CB -1.146 40.836 42.059 -0.128 0.000 0.914 230 L HN 0.553 nan 8.230 nan 0.000 0.441 231 G N 0.186 108.969 108.800 -0.029 0.000 2.529 231 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.219 231 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.219 231 G C 1.402 176.310 174.900 0.013 0.000 1.177 231 G CA 1.147 46.239 45.100 -0.014 0.000 0.773 231 G HN 0.443 nan 8.290 nan 0.000 0.573 232 N N 1.260 119.968 118.700 0.013 0.000 2.058 232 N HA -0.110 4.630 4.740 -0.000 0.000 0.191 232 N C 2.585 178.116 175.510 0.035 0.000 1.037 232 N CA 1.602 54.665 53.050 0.022 0.000 0.848 232 N CB -0.276 38.221 38.487 0.017 0.000 1.021 232 N HN 0.256 nan 8.380 nan 0.000 0.422 233 A N 1.010 123.857 122.820 0.046 0.000 1.908 233 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 233 A C 2.554 180.181 177.584 0.072 0.000 1.181 233 A CA 1.489 53.565 52.037 0.064 0.000 0.627 233 A CB -0.888 18.168 19.000 0.092 0.000 0.818 233 A HN 0.218 nan 8.150 nan 0.000 0.445 234 V N 0.777 120.739 119.914 0.081 0.000 2.343 234 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 234 V C 2.445 178.575 176.094 0.060 0.000 1.051 234 V CA 2.362 64.711 62.300 0.082 0.000 1.036 234 V CB -1.088 30.782 31.823 0.078 0.000 0.654 234 V HN 0.773 nan 8.190 nan 0.000 0.451 235 N N 0.290 119.024 118.700 0.056 0.000 2.084 235 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 235 N C 1.676 177.211 175.510 0.041 0.000 1.030 235 N CA 1.607 54.692 53.050 0.058 0.000 0.849 235 N CB -0.280 38.238 38.487 0.052 0.000 1.012 235 N HN 0.438 nan 8.380 nan 0.000 0.423 236 L N -0.311 120.931 121.223 0.032 0.000 2.083 236 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 236 L C 2.441 179.310 176.870 -0.002 0.000 1.083 236 L CA 1.109 55.959 54.840 0.018 0.000 0.752 236 L CB -0.677 41.394 42.059 0.021 0.000 0.899 236 L HN 0.240 nan 8.230 nan 0.000 0.433 237 A N -0.102 122.717 122.820 -0.002 0.000 1.877 237 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 237 A C 2.361 179.901 177.584 -0.074 0.000 1.186 237 A CA 1.725 53.729 52.037 -0.054 0.000 0.620 237 A CB -0.829 18.159 19.000 -0.020 0.000 0.822 237 A HN 0.172 nan 8.150 nan 0.000 0.443 238 V N 0.218 120.125 119.914 -0.011 0.000 2.332 238 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 238 V C 2.583 178.689 176.094 0.019 0.000 1.055 238 V CA 2.043 64.357 62.300 0.023 0.000 1.038 238 V CB -0.747 31.136 31.823 0.100 0.000 0.651 238 V HN 0.571 nan 8.190 nan 0.000 0.450 239 L N -0.268 120.963 121.223 0.013 0.000 2.046 239 L HA -0.199 4.140 4.340 -0.000 0.000 0.208 239 L C 2.582 179.441 176.870 -0.019 0.000 1.077 239 L CA 1.874 56.719 54.840 0.007 0.000 0.747 239 L CB -0.629 41.435 42.059 0.009 0.000 0.896 239 L HN 0.302 nan 8.230 nan 0.000 0.432 240 K N 0.991 121.361 120.400 -0.051 0.000 2.032 240 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 240 K C 1.979 178.515 176.600 -0.107 0.000 1.048 240 K CA 1.621 57.857 56.287 -0.084 0.000 0.927 240 K CB -0.399 32.020 32.500 -0.134 0.000 0.712 240 K HN 0.158 nan 8.250 nan 0.000 0.441 241 L N 0.673 121.811 121.223 -0.143 0.000 2.131 241 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 241 L C 2.300 179.147 176.870 -0.038 0.000 1.092 241 L CA 1.389 56.155 54.840 -0.123 0.000 0.759 241 L CB -0.666 41.311 42.059 -0.137 0.000 0.903 241 L HN 0.365 nan 8.230 nan 0.000 0.435 242 N N 0.581 119.277 118.700 -0.006 0.000 2.106 242 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 242 N C 1.721 177.236 175.510 0.010 0.000 1.029 242 N CA 1.372 54.437 53.050 0.025 0.000 0.848 242 N CB 0.047 38.560 38.487 0.044 0.000 1.007 242 N HN 0.249 nan 8.380 nan 0.000 0.423 243 E N -0.826 119.372 120.200 -0.003 0.000 2.265 243 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 243 E C 0.884 177.481 176.600 -0.005 0.000 0.996 243 E CA 0.624 57.022 56.400 -0.005 0.000 0.832 243 E CB 0.102 29.797 29.700 -0.008 0.000 0.756 243 E HN 0.391 nan 8.360 nan 0.000 0.491 244 Q N -0.865 118.928 119.800 -0.012 0.000 2.280 244 Q HA 0.105 4.444 4.340 -0.000 0.000 0.201 244 Q C 1.010 177.013 176.000 0.004 0.000 0.890 244 Q CA 0.582 56.382 55.803 -0.006 0.000 0.947 244 Q CB 1.116 29.846 28.738 -0.015 0.000 1.081 244 Q HN 0.382 nan 8.270 nan 0.000 0.502 245 G N 1.224 110.030 108.800 0.009 0.000 2.155 245 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.257 245 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.257 245 G C 0.736 175.653 174.900 0.029 0.000 0.983 245 G CA 0.549 45.662 45.100 0.021 0.000 0.676 245 G HN 0.430 nan 8.290 nan 0.000 0.528 246 L N 0.130 121.363 121.223 0.018 0.000 2.046 246 L HA 0.061 4.401 4.340 -0.000 0.000 0.208 246 L C 2.760 179.649 176.870 0.033 0.000 1.077 246 L CA 2.572 57.421 54.840 0.016 0.000 0.747 246 L CB -0.778 41.273 42.059 -0.012 0.000 0.896 246 L HN 0.492 nan 8.230 nan 0.000 0.432 247 L N -0.374 120.883 121.223 0.057 0.000 2.083 247 L HA -0.220 4.119 4.340 -0.000 0.000 0.209 247 L C 2.339 179.312 176.870 0.171 0.000 1.083 247 L CA 1.266 56.184 54.840 0.130 0.000 0.752 247 L CB -0.792 41.386 42.059 0.199 0.000 0.899 247 L HN 0.254 nan 8.230 nan 0.000 0.433 248 D N 0.411 120.879 120.400 0.114 0.000 2.144 248 D HA -0.146 4.494 4.640 -0.000 0.000 0.200 248 D C 2.176 178.550 176.300 0.124 0.000 0.978 248 D CA 1.096 55.158 54.000 0.104 0.000 0.833 248 D CB 0.014 40.852 40.800 0.062 0.000 0.961 248 D HN 0.318 nan 8.370 nan 0.000 0.470 249 K N 0.373 120.834 120.400 0.101 0.000 2.057 249 K HA -0.023 4.296 4.320 -0.000 0.000 0.206 249 K C 2.332 179.018 176.600 0.143 0.000 1.050 249 K CA 0.488 56.834 56.287 0.098 0.000 0.935 249 K CB -0.047 32.489 32.500 0.060 0.000 0.715 249 K HN 0.141 nan 8.250 nan 0.000 0.439 250 L N 0.803 122.125 121.223 0.165 0.000 2.093 250 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 250 L C 2.465 179.676 176.870 0.568 0.000 1.085 250 L CA 0.966 55.969 54.840 0.271 0.000 0.755 250 L CB -0.358 41.667 42.059 -0.057 0.000 0.904 250 L HN 0.097 nan 8.230 nan 0.000 0.435 251 K N 0.791 121.480 120.400 0.482 0.000 2.002 251 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 251 K C 1.862 178.706 176.600 0.406 0.000 1.048 251 K CA 1.503 57.999 56.287 0.348 0.000 0.930 251 K CB -0.194 32.331 32.500 0.043 0.000 0.714 251 K HN 0.156 nan 8.250 nan 0.000 0.438 252 N N 0.988 119.884 118.700 0.327 0.000 2.104 252 N HA -0.192 4.548 4.740 -0.000 0.000 0.190 252 N C 1.593 177.263 175.510 0.267 0.000 1.024 252 N CA 1.378 54.639 53.050 0.352 0.000 0.853 252 N CB -0.257 38.366 38.487 0.225 0.000 1.008 252 N HN 0.370 nan 8.380 nan 0.000 0.424 253 K N 0.019 120.518 120.400 0.165 0.000 2.009 253 K HA -0.150 4.169 4.320 -0.000 0.000 0.210 253 K C 1.633 178.133 176.600 -0.165 0.000 1.049 253 K CA 1.438 57.678 56.287 -0.078 0.000 0.929 253 K CB -0.194 32.163 32.500 -0.239 0.000 0.714 253 K HN 0.185 nan 8.250 nan 0.000 0.440 254 W N -0.968 120.507 121.300 0.292 0.000 2.863 254 W HA 0.075 4.735 4.660 -0.001 0.000 0.258 254 W C 1.916 178.499 176.519 0.107 0.000 1.298 254 W CA -0.518 56.943 57.345 0.193 0.000 1.451 254 W CB 0.070 29.633 29.460 0.171 0.000 1.107 254 W HN 0.203 nan 8.180 nan 0.000 0.641 255 W N -1.977 119.352 121.300 0.048 0.000 2.678 255 W HA -0.006 4.654 4.660 -0.000 0.000 0.282 255 W C 1.469 177.710 176.519 -0.464 0.000 1.137 255 W CA 0.902 58.080 57.345 -0.277 0.000 1.515 255 W CB -0.711 28.265 29.460 -0.807 0.000 1.101 255 W HN -0.093 nan 8.180 nan 0.000 0.564 256 Y N -0.098 120.424 120.300 0.369 0.000 2.500 256 Y HA 0.021 4.571 4.550 -0.000 0.000 0.284 256 Y C 2.083 178.051 175.900 0.113 0.000 1.118 256 Y CA 0.200 58.420 58.100 0.200 0.000 1.241 256 Y CB -0.809 37.752 38.460 0.168 0.000 1.171 256 Y HN -0.252 nan 8.280 nan 0.000 0.540 257 D N 1.101 121.625 120.400 0.206 0.000 2.149 257 D HA -0.133 4.506 4.640 -0.000 0.000 0.198 257 D C 1.003 177.330 176.300 0.044 0.000 0.990 257 D CA 1.435 55.491 54.000 0.094 0.000 0.839 257 D CB -0.157 40.659 40.800 0.026 0.000 0.948 257 D HN 0.369 nan 8.370 nan 0.000 0.460 258 K N 0.552 120.969 120.400 0.030 0.000 2.446 258 K HA 0.226 4.546 4.320 -0.000 0.000 0.203 258 K C 0.898 177.514 176.600 0.026 0.000 1.027 258 K CA -0.314 55.979 56.287 0.009 0.000 1.166 258 K CB 0.967 33.459 32.500 -0.013 0.000 0.869 258 K HN -0.050 nan 8.250 nan 0.000 0.504 259 G N 1.335 110.165 108.800 0.051 0.000 2.484 259 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.235 259 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.235 259 G C 0.077 174.986 174.900 0.015 0.000 1.282 259 G CA -0.234 44.886 45.100 0.033 0.000 0.857 259 G HN 0.300 nan 8.290 nan 0.000 0.571 260 E N 0.050 120.241 120.200 -0.015 0.000 2.526 260 E HA 0.117 4.467 4.350 -0.000 0.000 0.208 260 E C 0.331 176.930 176.600 -0.001 0.000 0.997 260 E CA -0.252 56.142 56.400 -0.011 0.000 0.961 260 E CB 0.531 30.213 29.700 -0.030 0.000 1.030 260 E HN 0.399 nan 8.360 nan 0.000 0.483 261 c N 0.000 118.605 118.600 0.008 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 261 c CA 0.000 56.340 56.329 0.018 0.000 1.963 261 c CB 0.000 42.519 42.510 0.015 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568