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 3lsl_1_G 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 SKGKYAYLLE 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 0.000 176.619 176.600 0.032 0.000 0.988 4 K CA 0.000 56.297 56.287 0.017 0.000 0.838 4 K CB 0.000 32.508 32.500 0.014 0.000 1.064 5 T N 2.063 116.636 114.554 0.033 0.000 2.779 5 T HA 0.354 4.704 4.350 -0.000 0.000 0.296 5 T C -0.399 174.322 174.700 0.035 0.000 0.938 5 T CA -0.332 61.802 62.100 0.057 0.000 1.119 5 T CB 0.573 69.465 68.868 0.039 0.000 0.891 5 T HN 0.209 nan 8.240 nan 0.000 0.526 6 V N 5.053 124.995 119.914 0.048 0.000 2.572 6 V HA 0.066 4.186 4.120 -0.000 0.000 0.291 6 V C 0.533 176.647 176.094 0.033 0.000 1.039 6 V CA -0.377 61.888 62.300 -0.058 0.000 1.055 6 V CB 0.892 32.513 31.823 -0.337 0.000 0.969 6 V HN 0.649 nan 8.190 nan 0.000 0.482 7 V N 6.687 126.593 119.914 -0.013 0.000 2.353 7 V HA 0.203 4.322 4.120 -0.000 0.000 0.264 7 V C 0.112 176.211 176.094 0.008 0.000 1.049 7 V CA -0.334 61.975 62.300 0.015 0.000 0.896 7 V CB 1.186 33.005 31.823 -0.005 0.000 1.025 7 V HN 0.617 nan 8.190 nan 0.000 0.475 8 V N 4.149 124.099 119.914 0.059 0.000 2.383 8 V HA 0.312 4.432 4.120 -0.000 0.000 0.275 8 V C 0.574 176.667 176.094 -0.002 0.000 1.036 8 V CA -0.184 62.136 62.300 0.034 0.000 0.889 8 V CB 1.511 33.388 31.823 0.090 0.000 0.985 8 V HN 0.867 nan 8.190 nan 0.000 0.459 9 T N 3.955 118.488 114.554 -0.035 0.000 2.845 9 T HA 0.565 4.915 4.350 -0.000 0.000 0.288 9 T C -0.143 174.508 174.700 -0.082 0.000 0.980 9 T CA 0.154 62.220 62.100 -0.058 0.000 1.071 9 T CB 1.130 69.962 68.868 -0.059 0.000 0.941 9 T HN 0.959 nan 8.240 nan 0.000 0.487 10 T N 3.622 118.106 114.554 -0.117 0.000 2.647 10 T HA 0.704 5.054 4.350 -0.000 0.000 0.295 10 T C -1.739 172.846 174.700 -0.192 0.000 1.126 10 T CA -0.661 61.350 62.100 -0.148 0.000 1.040 10 T CB 1.115 69.892 68.868 -0.151 0.000 1.472 10 T HN 0.665 nan 8.240 nan 0.000 0.500 11 I N 1.355 121.796 120.570 -0.215 0.000 2.722 11 I HA 0.496 4.666 4.170 -0.000 0.000 0.295 11 I C -1.157 174.857 176.117 -0.172 0.000 1.161 11 I CA -1.207 59.951 61.300 -0.236 0.000 1.032 11 I CB 1.762 39.517 38.000 -0.409 0.000 1.244 11 I HN 0.566 nan 8.210 nan 0.000 0.421 12 L N 6.057 127.205 121.223 -0.124 0.000 2.536 12 L HA 0.253 4.593 4.340 -0.000 0.000 0.282 12 L C -0.606 176.248 176.870 -0.027 0.000 1.147 12 L CA 0.418 55.218 54.840 -0.066 0.000 0.936 12 L CB -0.203 41.843 42.059 -0.021 0.000 1.279 12 L HN 0.485 nan 8.230 nan 0.000 0.461 13 E N 2.076 122.268 120.200 -0.013 0.000 2.294 13 E HA 0.259 4.609 4.350 -0.000 0.000 0.272 13 E C -1.061 175.553 176.600 0.023 0.000 0.896 13 E CA -0.334 56.098 56.400 0.054 0.000 0.802 13 E CB 1.498 31.265 29.700 0.111 0.000 1.267 13 E HN 0.341 nan 8.360 nan 0.000 0.406 14 S N 5.401 121.055 115.700 -0.076 0.000 2.564 14 S HA 0.257 4.727 4.470 -0.000 0.000 0.278 14 S C -1.927 172.240 174.600 -0.722 0.000 1.333 14 S CA -0.826 57.154 58.200 -0.368 0.000 1.048 14 S CB 0.834 63.882 63.200 -0.253 0.000 0.900 14 S HN 0.483 nan 8.310 nan 0.000 0.505 15 P HA 0.227 nan 4.420 nan 0.000 0.254 15 P C -0.093 176.651 177.300 -0.927 0.000 1.620 15 P CA -0.106 62.310 63.100 -1.140 0.000 1.050 15 P CB -0.112 30.777 31.700 -1.352 0.000 1.539 16 Y N -0.104 119.928 120.300 -0.447 0.000 2.133 16 Y HA -0.005 4.545 4.550 -0.000 0.000 0.287 16 Y C 1.312 177.029 175.900 -0.304 0.000 1.134 16 Y CA 1.082 59.024 58.100 -0.263 0.000 1.133 16 Y CB -0.156 38.234 38.460 -0.117 0.000 0.987 16 Y HN -0.237 nan 8.280 nan 0.000 0.502 17 V N 1.232 121.072 119.914 -0.123 0.000 2.610 17 V HA 0.323 4.443 4.120 -0.000 0.000 0.298 17 V C -0.785 175.247 176.094 -0.104 0.000 1.067 17 V CA -0.876 61.337 62.300 -0.146 0.000 0.894 17 V CB 1.636 33.364 31.823 -0.158 0.000 1.015 17 V HN 0.079 nan 8.190 nan 0.000 0.432 18 M N 4.800 124.363 119.600 -0.062 0.000 2.446 18 M HA 0.593 5.073 4.480 -0.000 0.000 0.294 18 M C -0.639 175.739 176.300 0.131 0.000 1.158 18 M CA -0.864 54.442 55.300 0.011 0.000 0.899 18 M CB 2.368 34.939 32.600 -0.048 0.000 1.687 18 M HN 0.599 nan 8.290 nan 0.000 0.455 19 M N 3.353 123.041 119.600 0.147 0.000 2.268 19 M HA 0.189 4.668 4.480 -0.000 0.000 0.349 19 M C -0.520 175.774 176.300 -0.010 0.000 1.485 19 M CA 0.566 55.919 55.300 0.088 0.000 1.094 19 M CB -0.006 32.644 32.600 0.083 0.000 1.843 19 M HN 0.404 nan 8.290 nan 0.000 0.460 20 K N 3.648 123.973 120.400 -0.125 0.000 2.436 20 K HA 0.025 4.345 4.320 -0.000 0.000 0.275 20 K C -0.098 176.439 176.600 -0.105 0.000 0.999 20 K CA -0.164 55.986 56.287 -0.228 0.000 0.980 20 K CB 0.421 32.508 32.500 -0.687 0.000 0.919 20 K HN 0.546 nan 8.250 nan 0.000 0.484 21 K N 2.856 123.240 120.400 -0.027 0.000 2.518 21 K HA -0.191 4.129 4.320 -0.000 0.000 0.276 21 K C 0.722 177.416 176.600 0.157 0.000 0.974 21 K CA 1.133 57.454 56.287 0.056 0.000 0.986 21 K CB 0.149 32.679 32.500 0.051 0.000 0.901 21 K HN 0.847 nan 8.250 nan 0.000 0.497 22 N N 1.723 120.488 118.700 0.108 0.000 2.900 22 N HA -0.305 4.435 4.740 -0.000 0.000 0.240 22 N C -1.128 174.443 175.510 0.102 0.000 0.953 22 N CA 1.549 54.648 53.050 0.080 0.000 0.950 22 N CB -1.279 37.252 38.487 0.074 0.000 1.102 22 N HN 0.818 nan 8.380 nan 0.000 0.593 23 H N 0.396 119.457 119.070 -0.014 0.000 2.514 23 H HA 0.494 5.050 4.556 -0.000 0.000 0.226 23 H C -0.210 175.085 175.328 -0.054 0.000 1.421 23 H CA 0.352 56.384 56.048 -0.027 0.000 1.394 23 H CB 0.181 29.933 29.762 -0.017 0.000 1.701 23 H HN 0.545 nan 8.280 nan 0.000 0.515 24 E N 1.858 122.131 120.200 0.121 0.000 2.490 24 E HA 0.455 4.805 4.350 -0.000 0.000 0.176 24 E C 0.593 177.170 176.600 -0.037 0.000 0.781 24 E CA -0.853 55.567 56.400 0.033 0.000 0.911 24 E CB 1.012 30.715 29.700 0.006 0.000 2.014 24 E HN 0.060 nan 8.360 nan 0.000 0.388 25 M N -1.379 118.201 119.600 -0.034 0.000 2.979 25 M HA -0.163 4.316 4.480 -0.000 0.000 0.202 25 M C -0.849 175.419 176.300 -0.053 0.000 0.602 25 M CA 0.433 55.711 55.300 -0.036 0.000 0.774 25 M CB -1.062 31.516 32.600 -0.037 0.000 2.769 25 M HN 0.420 nan 8.290 nan 0.000 0.294 26 L N 0.154 121.333 121.223 -0.073 0.000 2.657 26 L HA 0.487 4.826 4.340 -0.000 0.000 0.240 26 L C 0.597 177.429 176.870 -0.063 0.000 1.151 26 L CA 0.354 55.143 54.840 -0.084 0.000 0.831 26 L CB 0.616 42.596 42.059 -0.132 0.000 1.539 26 L HN 0.135 nan 8.230 nan 0.000 0.511 27 E N -1.332 118.834 120.200 -0.056 0.000 2.392 27 E HA 0.710 5.059 4.350 -0.000 0.000 0.269 27 E C -0.549 176.030 176.600 -0.035 0.000 0.924 27 E CA -0.669 55.708 56.400 -0.038 0.000 0.784 27 E CB 1.572 31.258 29.700 -0.024 0.000 1.292 27 E HN 0.760 nan 8.360 nan 0.000 0.447 28 G N 1.065 109.859 108.800 -0.010 0.000 2.796 28 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.571 28 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.571 28 G C 0.025 174.941 174.900 0.026 0.000 1.370 28 G CA -0.185 44.917 45.100 0.003 0.000 0.856 28 G HN 0.513 nan 8.290 nan 0.000 0.538 29 N N 0.395 119.120 118.700 0.043 0.000 2.289 29 N HA -0.066 4.673 4.740 -0.000 0.000 0.184 29 N C 1.962 177.540 175.510 0.112 0.000 1.016 29 N CA 1.424 54.549 53.050 0.125 0.000 0.872 29 N CB -0.177 38.326 38.487 0.026 0.000 0.973 29 N HN 0.650 nan 8.380 nan 0.000 0.433 30 E N 0.898 121.124 120.200 0.043 0.000 2.273 30 E HA -0.158 4.192 4.350 -0.000 0.000 0.198 30 E C 1.692 178.307 176.600 0.025 0.000 1.002 30 E CA 0.487 56.918 56.400 0.052 0.000 0.828 30 E CB -0.107 29.629 29.700 0.060 0.000 0.747 30 E HN 0.418 nan 8.360 nan 0.000 0.491 31 R N -0.494 119.932 120.500 -0.124 0.000 2.159 31 R HA -0.112 4.227 4.340 -0.000 0.000 0.237 31 R C 0.242 176.270 176.300 -0.453 0.000 1.131 31 R CA 0.919 56.823 56.100 -0.327 0.000 0.982 31 R CB 0.050 29.899 30.300 -0.751 0.000 0.868 31 R HN 0.091 nan 8.270 nan 0.000 0.453 32 Y N -0.039 120.261 120.300 -0.000 0.000 2.509 32 Y HA 0.283 4.832 4.550 -0.000 0.000 0.341 32 Y C 0.097 175.969 175.900 -0.047 0.000 1.038 32 Y CA -1.381 56.699 58.100 -0.034 0.000 1.089 32 Y CB 1.401 39.850 38.460 -0.017 0.000 1.241 32 Y HN 0.001 nan 8.280 nan 0.000 0.468 33 E N 0.445 120.696 120.200 0.084 0.000 2.416 33 E HA 0.856 5.206 4.350 -0.000 0.000 0.273 33 E C -0.701 175.713 176.600 -0.310 0.000 0.935 33 E CA -1.199 55.199 56.400 -0.002 0.000 0.784 33 E CB 2.748 32.526 29.700 0.130 0.000 1.301 33 E HN 0.874 nan 8.360 nan 0.000 0.454 34 G N -0.052 108.310 108.800 -0.729 0.000 2.359 34 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.314 34 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.314 34 G C -0.558 173.570 174.900 -1.286 0.000 1.364 34 G CA -0.310 43.817 45.100 -1.621 0.000 0.978 34 G HN 0.619 nan 8.290 nan 0.000 0.615 35 Y N -0.085 119.317 120.300 -1.498 0.000 2.081 35 Y HA -0.192 4.358 4.550 -0.000 0.000 0.280 35 Y C 3.000 178.773 175.900 -0.211 0.000 1.163 35 Y CA 3.194 60.967 58.100 -0.546 0.000 1.135 35 Y CB -0.382 37.977 38.460 -0.168 0.000 0.970 35 Y HN 0.556 nan 8.280 nan 0.000 0.498 36 C N -0.979 118.367 119.300 0.077 0.000 2.456 36 C HA -0.049 4.410 4.460 -0.000 0.000 0.279 36 C C 2.701 177.631 174.990 -0.100 0.000 1.427 36 C CA 0.737 59.777 59.018 0.036 0.000 1.778 36 C CB -1.198 26.611 27.740 0.115 0.000 1.842 36 C HN 0.508 nan 8.230 nan 0.000 0.531 37 V N 1.011 120.851 119.914 -0.122 0.000 2.346 37 V HA -0.134 3.985 4.120 -0.000 0.000 0.244 37 V C 2.054 178.125 176.094 -0.038 0.000 1.037 37 V CA 2.057 64.325 62.300 -0.053 0.000 1.029 37 V CB -0.614 31.200 31.823 -0.015 0.000 0.663 37 V HN 0.403 nan 8.190 nan 0.000 0.454 38 D N 0.169 120.538 120.400 -0.052 0.000 2.117 38 D HA -0.145 4.495 4.640 -0.000 0.000 0.197 38 D C 1.928 178.147 176.300 -0.135 0.000 0.987 38 D CA 1.022 55.005 54.000 -0.029 0.000 0.829 38 D CB -0.359 40.472 40.800 0.052 0.000 0.961 38 D HN 0.317 nan 8.370 nan 0.000 0.460 39 L N 0.869 121.940 121.223 -0.254 0.000 2.046 39 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 39 L C 2.051 178.774 176.870 -0.245 0.000 1.077 39 L CA 1.765 56.423 54.840 -0.304 0.000 0.747 39 L CB -0.750 41.048 42.059 -0.435 0.000 0.896 39 L HN -0.005 nan 8.230 nan 0.000 0.432 40 A N -0.781 121.897 122.820 -0.236 0.000 1.969 40 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 40 A C 2.415 179.726 177.584 -0.453 0.000 1.169 40 A CA 1.546 53.381 52.037 -0.337 0.000 0.635 40 A CB -0.982 17.822 19.000 -0.327 0.000 0.810 40 A HN 0.572 nan 8.150 nan 0.000 0.445 41 A N -0.334 122.348 122.820 -0.230 0.000 1.873 41 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 41 A C 1.962 179.479 177.584 -0.112 0.000 1.186 41 A CA 1.913 53.885 52.037 -0.107 0.000 0.616 41 A CB -0.478 18.553 19.000 0.053 0.000 0.823 41 A HN 0.476 nan 8.150 nan 0.000 0.442 42 E N -0.161 119.991 120.200 -0.079 0.000 2.110 42 E HA -0.137 4.212 4.350 -0.000 0.000 0.193 42 E C 1.795 178.407 176.600 0.020 0.000 0.988 42 E CA 1.044 57.457 56.400 0.022 0.000 0.804 42 E CB -0.169 29.542 29.700 0.018 0.000 0.745 42 E HN 0.477 nan 8.360 nan 0.000 0.458 43 I N 0.571 121.061 120.570 -0.134 0.000 2.179 43 I HA -0.234 3.935 4.170 -0.000 0.000 0.242 43 I C 2.261 178.185 176.117 -0.321 0.000 1.088 43 I CA 1.511 62.720 61.300 -0.152 0.000 1.357 43 I CB -1.540 36.382 38.000 -0.131 0.000 1.051 43 I HN 0.153 nan 8.210 nan 0.000 0.409 44 A N 0.295 122.749 122.820 -0.610 0.000 1.969 44 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 44 A C 2.452 179.671 177.584 -0.609 0.000 1.169 44 A CA 1.608 52.928 52.037 -1.194 0.000 0.635 44 A CB -0.469 17.968 19.000 -0.939 0.000 0.810 44 A HN 0.381 nan 8.150 nan 0.000 0.445 45 K N -0.925 119.303 120.400 -0.286 0.000 2.001 45 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 45 K C 1.866 178.370 176.600 -0.160 0.000 1.048 45 K CA 1.467 57.648 56.287 -0.176 0.000 0.932 45 K CB -0.336 32.089 32.500 -0.126 0.000 0.715 45 K HN 0.686 nan 8.250 nan 0.000 0.437 46 H N -1.082 117.901 119.070 -0.145 0.000 2.491 46 H HA -0.049 4.507 4.556 -0.000 0.000 0.290 46 H C 1.761 177.053 175.328 -0.060 0.000 1.050 46 H CA 1.126 57.124 56.048 -0.082 0.000 1.309 46 H CB 0.243 29.971 29.762 -0.057 0.000 1.392 46 H HN 0.337 nan 8.280 nan 0.000 0.554 47 C N -0.531 118.778 119.300 0.015 0.000 2.912 47 C HA 0.304 4.764 4.460 -0.000 0.000 0.274 47 C C 1.492 176.531 174.990 0.083 0.000 1.248 47 C CA 0.432 59.500 59.018 0.083 0.000 1.694 47 C CB -0.054 27.819 27.740 0.222 0.000 2.024 47 C HN 0.756 nan 8.230 nan 0.000 0.605 48 G N 2.056 110.824 108.800 -0.053 0.000 2.401 48 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.283 48 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.283 48 G C -0.484 174.478 174.900 0.104 0.000 1.117 48 G CA 0.346 45.441 45.100 -0.007 0.000 1.051 48 G HN 0.821 nan 8.290 nan 0.000 0.510 49 F N -1.475 118.514 119.950 0.064 0.000 2.613 49 F HA 0.874 5.401 4.527 -0.000 0.000 0.310 49 F C -0.365 175.524 175.800 0.148 0.000 1.085 49 F CA -2.367 55.682 58.000 0.082 0.000 0.945 49 F CB 1.170 40.211 39.000 0.068 0.000 1.298 49 F HN -0.009 nan 8.300 nan 0.000 0.455 50 K N 2.024 122.675 120.400 0.419 0.000 2.118 50 K HA 0.415 4.734 4.320 -0.000 0.000 0.267 50 K C -1.294 175.594 176.600 0.481 0.000 0.991 50 K CA -0.425 56.051 56.287 0.315 0.000 0.916 50 K CB 1.810 34.386 32.500 0.127 0.000 1.041 50 K HN 0.912 nan 8.250 nan 0.000 0.455 51 Y N -1.519 118.917 120.300 0.226 0.000 2.609 51 Y HA 0.669 5.219 4.550 -0.000 0.000 0.342 51 Y C -0.904 175.065 175.900 0.116 0.000 1.058 51 Y CA -1.632 56.596 58.100 0.215 0.000 1.055 51 Y CB 1.224 39.886 38.460 0.337 0.000 1.292 51 Y HN 0.351 nan 8.280 nan 0.000 0.476 52 K N 1.973 122.464 120.400 0.152 0.000 2.463 52 K HA 0.536 4.856 4.320 -0.000 0.000 0.255 52 K C -1.930 174.764 176.600 0.157 0.000 0.942 52 K CA -0.581 55.744 56.287 0.064 0.000 0.814 52 K CB 0.960 33.483 32.500 0.038 0.000 1.122 52 K HN 0.857 nan 8.250 nan 0.000 0.425 53 L N 3.367 124.691 121.223 0.169 0.000 2.367 53 L HA 0.399 4.738 4.340 -0.000 0.000 0.275 53 L C -0.075 176.832 176.870 0.061 0.000 1.129 53 L CA -0.104 54.816 54.840 0.132 0.000 0.839 53 L CB 1.299 43.436 42.059 0.130 0.000 1.133 53 L HN 0.629 nan 8.230 nan 0.000 0.453 54 T N 3.851 118.399 114.554 -0.010 0.000 2.921 54 T HA 0.477 4.827 4.350 -0.000 0.000 0.297 54 T C -0.386 174.264 174.700 -0.084 0.000 1.013 54 T CA -0.465 61.625 62.100 -0.016 0.000 0.990 54 T CB 1.655 70.525 68.868 0.004 0.000 1.023 54 T HN 0.148 nan 8.240 nan 0.000 0.447 55 I N 3.342 123.865 120.570 -0.078 0.000 2.312 55 I HA 0.204 4.373 4.170 -0.000 0.000 0.291 55 I C 0.897 176.974 176.117 -0.067 0.000 1.031 55 I CA -0.860 60.377 61.300 -0.105 0.000 1.293 55 I CB 0.919 38.870 38.000 -0.082 0.000 1.403 55 I HN 0.398 nan 8.210 nan 0.000 0.484 56 V N 7.984 127.846 119.914 -0.086 0.000 2.644 56 V HA -0.041 4.079 4.120 -0.000 0.000 0.303 56 V C 1.650 177.719 176.094 -0.040 0.000 1.058 56 V CA 1.038 63.300 62.300 -0.063 0.000 1.228 56 V CB 0.799 32.568 31.823 -0.089 0.000 0.861 56 V HN 1.031 nan 8.190 nan 0.000 0.484 57 G N 5.042 113.832 108.800 -0.016 0.000 2.450 57 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 57 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 57 G C 0.855 175.755 174.900 -0.001 0.000 1.130 57 G CA 0.847 45.944 45.100 -0.004 0.000 0.760 57 G HN 1.024 nan 8.290 nan 0.000 0.557 58 D N -0.726 119.675 120.400 0.001 0.000 2.340 58 D HA 0.218 4.857 4.640 -0.000 0.000 0.217 58 D C 1.628 177.929 176.300 0.002 0.000 1.081 58 D CA 0.199 54.204 54.000 0.010 0.000 0.842 58 D CB -0.689 40.126 40.800 0.025 0.000 0.934 58 D HN 0.370 nan 8.370 nan 0.000 0.511 59 G N 0.524 109.309 108.800 -0.024 0.000 2.296 59 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.282 59 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.282 59 G C 0.023 174.887 174.900 -0.060 0.000 1.014 59 G CA 0.698 45.770 45.100 -0.048 0.000 0.812 59 G HN 0.508 nan 8.290 nan 0.000 0.508 60 K N -1.917 118.450 120.400 -0.056 0.000 2.295 60 K HA 0.600 4.919 4.320 -0.000 0.000 0.239 60 K C 0.598 177.138 176.600 -0.100 0.000 0.991 60 K CA -1.125 55.154 56.287 -0.013 0.000 0.845 60 K CB 1.193 33.741 32.500 0.079 0.000 1.197 60 K HN -0.021 nan 8.250 nan 0.000 0.441 61 Y N 0.509 120.841 120.300 0.053 0.000 2.114 61 Y HA 0.064 4.614 4.550 -0.001 0.000 0.284 61 Y C 1.191 177.141 175.900 0.083 0.000 1.119 61 Y CA 1.236 59.365 58.100 0.048 0.000 1.108 61 Y CB 0.369 38.856 38.460 0.045 0.000 0.995 61 Y HN 0.760 nan 8.280 nan 0.000 0.491 62 G N -0.970 108.013 108.800 0.304 0.000 1.932 62 G HA2 0.531 4.490 3.960 -0.000 0.000 0.260 62 G HA3 0.531 4.490 3.960 -0.000 0.000 0.260 62 G C -1.815 173.327 174.900 0.403 0.000 1.708 62 G CA -0.253 45.041 45.100 0.323 0.000 0.912 62 G HN 0.429 nan 8.290 nan 0.000 0.710 63 A N 2.178 125.226 122.820 0.379 0.000 2.594 63 A HA 0.936 5.256 4.320 -0.000 0.000 0.291 63 A C -0.531 176.978 177.584 -0.126 0.000 1.105 63 A CA -0.893 51.256 52.037 0.188 0.000 0.694 63 A CB 1.806 20.849 19.000 0.072 0.000 1.291 63 A HN 0.979 nan 8.150 nan 0.000 0.410 64 R N 1.325 121.450 120.500 -0.624 0.000 2.246 64 R HA 0.251 4.591 4.340 -0.000 0.000 0.332 64 R C -0.950 175.110 176.300 -0.400 0.000 0.974 64 R CA -0.522 55.059 56.100 -0.864 0.000 0.837 64 R CB 0.636 30.048 30.300 -1.480 0.000 1.145 64 R HN 0.843 nan 8.270 nan 0.000 0.467 65 D N 3.716 123.972 120.400 -0.240 0.000 2.531 65 D HA -0.077 4.563 4.640 -0.000 0.000 0.239 65 D C 0.809 177.026 176.300 -0.138 0.000 1.144 65 D CA 0.471 54.389 54.000 -0.136 0.000 0.869 65 D CB 1.386 42.139 40.800 -0.078 0.000 1.160 65 D HN 0.677 nan 8.370 nan 0.000 0.484 66 A N 4.769 127.528 122.820 -0.102 0.000 1.933 66 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 66 A C 1.720 179.267 177.584 -0.062 0.000 1.175 66 A CA 1.460 53.447 52.037 -0.082 0.000 0.628 66 A CB -0.060 18.909 19.000 -0.052 0.000 0.814 66 A HN 0.651 nan 8.150 nan 0.000 0.444 67 D N -1.612 118.758 120.400 -0.049 0.000 2.106 67 D HA -0.054 4.586 4.640 -0.000 0.000 0.203 67 D C 1.886 178.164 176.300 -0.036 0.000 0.977 67 D CA 1.916 55.895 54.000 -0.035 0.000 0.844 67 D CB -0.622 40.162 40.800 -0.027 0.000 1.002 67 D HN 0.378 nan 8.370 nan 0.000 0.461 68 T N -0.357 114.172 114.554 -0.041 0.000 3.081 68 T HA -0.015 4.335 4.350 -0.000 0.000 0.250 68 T C 0.482 175.159 174.700 -0.038 0.000 1.100 68 T CA 0.118 62.198 62.100 -0.034 0.000 1.038 68 T CB -0.043 68.807 68.868 -0.029 0.000 0.962 68 T HN -0.080 nan 8.240 nan 0.000 0.516 69 K N 0.547 120.904 120.400 -0.072 0.000 3.274 69 K HA -0.135 4.184 4.320 -0.000 0.000 0.300 69 K C -0.134 176.414 176.600 -0.086 0.000 1.230 69 K CA 0.466 56.692 56.287 -0.101 0.000 0.884 69 K CB -2.282 30.190 32.500 -0.046 0.000 1.242 69 K HN 0.511 nan 8.250 nan 0.000 0.467 70 I N 0.679 121.220 120.570 -0.047 0.000 2.365 70 I HA 0.121 4.291 4.170 -0.000 0.000 0.291 70 I C 0.605 176.776 176.117 0.090 0.000 1.004 70 I CA -0.665 60.682 61.300 0.079 0.000 1.311 70 I CB 0.484 38.508 38.000 0.041 0.000 1.401 70 I HN -0.015 nan 8.210 nan 0.000 0.491 71 W N 6.674 128.134 121.300 0.267 0.000 2.266 71 W HA 0.118 4.778 4.660 -0.000 0.000 0.317 71 W C 0.609 177.254 176.519 0.210 0.000 1.310 71 W CA -0.213 57.243 57.345 0.185 0.000 1.207 71 W CB 0.359 29.865 29.460 0.077 0.000 1.199 71 W HN 0.522 nan 8.180 nan 0.000 0.544 72 N N 2.040 120.950 118.700 0.351 0.000 2.538 72 N HA 0.753 5.493 4.740 -0.000 0.000 0.292 72 N C 0.669 176.315 175.510 0.228 0.000 1.262 72 N CA 0.139 53.334 53.050 0.241 0.000 0.976 72 N CB -0.106 38.466 38.487 0.142 0.000 1.161 72 N HN 0.683 nan 8.380 nan 0.000 0.598 73 G N -0.848 108.036 108.800 0.139 0.000 2.641 73 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.254 73 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.254 73 G C 0.681 175.609 174.900 0.047 0.000 1.315 73 G CA 0.515 45.664 45.100 0.081 0.000 0.907 73 G HN 0.685 nan 8.290 nan 0.000 0.572 74 M N -0.561 119.034 119.600 -0.009 0.000 2.202 74 M HA -0.114 4.366 4.480 -0.000 0.000 0.262 74 M C 2.735 179.006 176.300 -0.049 0.000 1.063 74 M CA 1.902 57.178 55.300 -0.041 0.000 1.097 74 M CB -0.492 32.064 32.600 -0.072 0.000 1.382 74 M HN 0.369 nan 8.290 nan 0.000 0.413 75 V N 0.072 119.971 119.914 -0.026 0.000 2.407 75 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 75 V C 2.552 178.534 176.094 -0.187 0.000 1.055 75 V CA 2.159 64.361 62.300 -0.164 0.000 1.049 75 V CB -1.524 30.174 31.823 -0.208 0.000 0.662 75 V HN 0.622 nan 8.190 nan 0.000 0.455 76 G N -0.370 108.446 108.800 0.027 0.000 2.408 76 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.217 76 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.217 76 G C 1.424 176.382 174.900 0.096 0.000 1.150 76 G CA 0.606 45.787 45.100 0.135 0.000 0.776 76 G HN 0.511 nan 8.290 nan 0.000 0.542 77 E N 0.316 120.545 120.200 0.049 0.000 2.070 77 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 77 E C 2.578 179.154 176.600 -0.041 0.000 1.004 77 E CA 0.744 57.158 56.400 0.024 0.000 0.805 77 E CB -0.429 29.266 29.700 -0.009 0.000 0.744 77 E HN 0.272 nan 8.360 nan 0.000 0.451 78 L N 0.642 121.791 121.223 -0.123 0.000 1.994 78 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 78 L C 2.615 179.341 176.870 -0.240 0.000 1.071 78 L CA 1.123 55.853 54.840 -0.184 0.000 0.745 78 L CB -1.232 40.679 42.059 -0.248 0.000 0.892 78 L HN -0.033 nan 8.230 nan 0.000 0.431 79 V N -1.537 118.148 119.914 -0.381 0.000 2.392 79 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 79 V C 1.858 177.657 176.094 -0.492 0.000 1.059 79 V CA 1.519 63.485 62.300 -0.556 0.000 1.051 79 V CB -0.643 30.652 31.823 -0.881 0.000 0.658 79 V HN 0.402 nan 8.190 nan 0.000 0.455 80 Y N -0.040 120.235 120.300 -0.040 0.000 2.468 80 Y HA 0.485 5.034 4.550 -0.000 0.000 0.268 80 Y C 1.759 177.644 175.900 -0.025 0.000 1.177 80 Y CA 0.031 58.122 58.100 -0.015 0.000 1.265 80 Y CB -0.108 38.358 38.460 0.010 0.000 1.103 80 Y HN 0.285 nan 8.280 nan 0.000 0.522 81 G N 0.345 109.164 108.800 0.032 0.000 2.149 81 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.235 81 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.235 81 G C 1.195 176.105 174.900 0.017 0.000 1.018 81 G CA 0.298 45.403 45.100 0.008 0.000 0.728 81 G HN 0.296 nan 8.290 nan 0.000 0.508 82 K N -0.535 119.882 120.400 0.028 0.000 2.356 82 K HA 0.518 4.838 4.320 -0.000 0.000 0.195 82 K C 1.103 177.700 176.600 -0.006 0.000 1.037 82 K CA 1.121 57.421 56.287 0.021 0.000 1.014 82 K CB 0.685 33.210 32.500 0.042 0.000 0.815 82 K HN 1.053 nan 8.250 nan 0.000 0.507 83 A N 0.516 123.319 122.820 -0.028 0.000 2.594 83 A HA 0.391 4.711 4.320 -0.000 0.000 0.291 83 A C -0.522 177.020 177.584 -0.070 0.000 1.105 83 A CA -0.644 51.367 52.037 -0.043 0.000 0.694 83 A CB 1.168 20.141 19.000 -0.044 0.000 1.291 83 A HN -0.095 nan 8.150 nan 0.000 0.410 84 D N -0.284 120.067 120.400 -0.082 0.000 2.301 84 D HA 0.214 4.853 4.640 -0.000 0.000 0.206 84 D C 0.086 176.308 176.300 -0.131 0.000 0.979 84 D CA 1.307 55.238 54.000 -0.115 0.000 0.874 84 D CB 0.734 41.448 40.800 -0.144 0.000 0.968 84 D HN 0.456 nan 8.370 nan 0.000 0.510 85 I N -0.383 120.120 120.570 -0.111 0.000 2.828 85 I HA 0.413 4.583 4.170 -0.000 0.000 0.295 85 I C -2.055 174.019 176.117 -0.073 0.000 1.459 85 I CA -0.762 60.477 61.300 -0.102 0.000 1.015 85 I CB 2.117 40.053 38.000 -0.107 0.000 1.345 85 I HN -0.191 nan 8.210 nan 0.000 0.449 86 A N 7.672 130.454 122.820 -0.062 0.000 2.331 86 A HA 0.839 5.159 4.320 -0.000 0.000 0.320 86 A C -1.114 176.471 177.584 0.002 0.000 1.138 86 A CA -0.451 51.561 52.037 -0.041 0.000 0.790 86 A CB 0.866 19.836 19.000 -0.049 0.000 1.206 86 A HN 0.543 nan 8.150 nan 0.000 0.470 87 I N 2.159 122.722 120.570 -0.012 0.000 2.466 87 I HA 0.625 4.795 4.170 -0.000 0.000 0.279 87 I C 0.088 176.200 176.117 -0.008 0.000 1.033 87 I CA -0.044 61.252 61.300 -0.007 0.000 1.123 87 I CB 1.228 39.189 38.000 -0.066 0.000 1.237 87 I HN 0.824 nan 8.210 nan 0.000 0.460 88 A N 6.886 129.741 122.820 0.058 0.000 2.544 88 A HA 0.694 5.014 4.320 -0.000 0.000 0.291 88 A C -2.858 174.678 177.584 -0.081 0.000 1.055 88 A CA -0.947 51.080 52.037 -0.017 0.000 0.651 88 A CB 1.167 20.115 19.000 -0.087 0.000 1.296 88 A HN 0.330 nan 8.150 nan 0.000 0.431 89 P HA 0.281 nan 4.420 nan 0.000 0.231 89 P C -0.643 176.083 177.300 -0.957 0.000 1.756 89 P CA 0.195 62.431 63.100 -1.440 0.000 0.990 89 P CB -0.528 30.067 31.700 -1.841 0.000 1.973 90 L N 1.689 122.708 121.223 -0.340 0.000 2.260 90 L HA 0.300 4.640 4.340 -0.000 0.000 0.289 90 L C 0.086 177.011 176.870 0.092 0.000 1.057 90 L CA 0.160 55.024 54.840 0.040 0.000 0.811 90 L CB 0.500 42.688 42.059 0.216 0.000 1.184 90 L HN -0.055 nan 8.230 nan 0.000 0.429 91 T N 6.432 121.035 114.554 0.082 0.000 2.834 91 T HA 0.313 4.663 4.350 -0.000 0.000 0.298 91 T C 0.614 175.153 174.700 -0.267 0.000 0.966 91 T CA -0.052 62.053 62.100 0.008 0.000 1.141 91 T CB -0.052 68.809 68.868 -0.012 0.000 0.905 91 T HN 0.405 nan 8.240 nan 0.000 0.535 92 I N 4.568 124.789 120.570 -0.583 0.000 2.587 92 I HA 0.158 4.328 4.170 -0.000 0.000 0.284 92 I C 1.178 177.058 176.117 -0.395 0.000 1.134 92 I CA 0.251 60.962 61.300 -0.981 0.000 1.410 92 I CB -0.011 37.510 38.000 -0.797 0.000 1.392 92 I HN 0.741 nan 8.210 nan 0.000 0.545 93 T N 2.638 117.070 114.554 -0.203 0.000 2.864 93 T HA 0.334 4.683 4.350 -0.000 0.000 0.299 93 T C 0.361 175.090 174.700 0.048 0.000 1.166 93 T CA -0.907 61.172 62.100 -0.035 0.000 1.007 93 T CB 1.661 70.553 68.868 0.040 0.000 1.219 93 T HN 0.355 nan 8.240 nan 0.000 0.506 94 L N 2.121 123.371 121.223 0.045 0.000 2.027 94 L HA 0.035 4.374 4.340 -0.000 0.000 0.206 94 L C 2.743 179.677 176.870 0.107 0.000 1.074 94 L CA 2.409 57.287 54.840 0.063 0.000 0.745 94 L CB -0.757 41.324 42.059 0.036 0.000 0.898 94 L HN 0.785 nan 8.230 nan 0.000 0.433 95 V N -2.429 117.568 119.914 0.137 0.000 2.407 95 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 95 V C 2.541 178.790 176.094 0.259 0.000 1.055 95 V CA 1.880 64.310 62.300 0.216 0.000 1.049 95 V CB -1.007 30.971 31.823 0.259 0.000 0.662 95 V HN 0.463 nan 8.190 nan 0.000 0.455 96 R N 0.299 120.929 120.500 0.217 0.000 2.090 96 R HA -0.063 4.277 4.340 -0.000 0.000 0.228 96 R C 2.415 178.739 176.300 0.040 0.000 1.110 96 R CA 1.498 57.637 56.100 0.066 0.000 0.973 96 R CB -0.378 30.049 30.300 0.212 0.000 0.869 96 R HN 0.608 nan 8.270 nan 0.000 0.440 97 E N 1.273 121.593 120.200 0.199 0.000 2.209 97 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 97 E C 1.337 177.956 176.600 0.032 0.000 0.993 97 E CA 1.320 57.815 56.400 0.158 0.000 0.819 97 E CB 0.116 29.922 29.700 0.177 0.000 0.745 97 E HN 0.315 nan 8.360 nan 0.000 0.477 98 E N -0.942 119.281 120.200 0.038 0.000 2.204 98 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 98 E C 1.816 178.397 176.600 -0.031 0.000 0.989 98 E CA 1.264 57.679 56.400 0.025 0.000 0.824 98 E CB 0.283 30.026 29.700 0.072 0.000 0.756 98 E HN 0.385 nan 8.360 nan 0.000 0.477 99 V N -1.591 118.253 119.914 -0.117 0.000 3.570 99 V HA 0.266 4.386 4.120 -0.000 0.000 0.257 99 V C 0.733 176.635 176.094 -0.319 0.000 1.272 99 V CA -0.253 61.910 62.300 -0.229 0.000 1.079 99 V CB -0.210 31.398 31.823 -0.359 0.000 0.829 99 V HN 0.119 nan 8.190 nan 0.000 0.454 100 I N -2.450 117.913 120.570 -0.346 0.000 3.042 100 I HA 0.727 4.897 4.170 -0.000 0.000 0.310 100 I C -1.501 174.404 176.117 -0.354 0.000 1.117 100 I CA -0.845 60.216 61.300 -0.399 0.000 1.003 100 I CB 2.212 39.874 38.000 -0.563 0.000 1.228 100 I HN -0.173 nan 8.210 nan 0.000 0.443 101 D N 2.137 122.342 120.400 -0.325 0.000 2.193 101 D HA 0.537 5.176 4.640 -0.000 0.000 0.249 101 D C -1.241 174.871 176.300 -0.313 0.000 1.034 101 D CA 0.330 54.197 54.000 -0.221 0.000 0.902 101 D CB 1.774 42.507 40.800 -0.112 0.000 1.182 101 D HN 0.292 nan 8.370 nan 0.000 0.436 102 F N 0.335 120.269 119.950 -0.027 0.000 2.532 102 F HA 0.222 4.749 4.527 -0.000 0.000 0.321 102 F C 1.015 176.823 175.800 0.013 0.000 1.089 102 F CA -0.888 57.110 58.000 -0.004 0.000 0.926 102 F CB 1.533 40.529 39.000 -0.007 0.000 1.168 102 F HN 0.141 nan 8.300 nan 0.000 0.459 103 S N 2.557 118.410 115.700 0.256 0.000 2.596 103 S HA 0.314 4.783 4.470 -0.000 0.000 0.260 103 S C 0.100 174.789 174.600 0.149 0.000 1.336 103 S CA -0.989 57.315 58.200 0.173 0.000 0.993 103 S CB 0.506 63.814 63.200 0.180 0.000 0.923 103 S HN 0.431 nan 8.310 nan 0.000 0.567 104 K N 1.598 122.056 120.400 0.096 0.000 2.397 104 K HA 0.207 4.526 4.320 -0.000 0.000 0.265 104 K C -2.249 174.385 176.600 0.056 0.000 0.982 104 K CA -1.385 54.933 56.287 0.052 0.000 0.931 104 K CB -0.572 31.951 32.500 0.039 0.000 0.943 104 K HN 0.562 nan 8.250 nan 0.000 0.501 105 P HA 0.023 nan 4.420 nan 0.000 0.271 105 P C 0.048 177.354 177.300 0.011 0.000 1.218 105 P CA 0.005 63.048 63.100 -0.094 0.000 0.780 105 P CB 0.188 31.778 31.700 -0.184 0.000 0.901 106 F N 0.179 120.177 119.950 0.079 0.000 2.721 106 F HA 0.541 5.067 4.527 -0.000 0.000 0.301 106 F C 0.477 176.345 175.800 0.113 0.000 1.096 106 F CA -0.485 57.583 58.000 0.113 0.000 1.308 106 F CB 0.219 39.325 39.000 0.178 0.000 1.086 106 F HN 0.109 nan 8.300 nan 0.000 0.587 107 M N 0.128 119.602 119.600 -0.209 0.000 2.471 107 M HA 0.511 4.991 4.480 -0.000 0.000 0.284 107 M C -1.574 174.494 176.300 -0.388 0.000 1.203 107 M CA -0.308 54.874 55.300 -0.196 0.000 0.915 107 M CB 2.240 34.770 32.600 -0.116 0.000 1.734 107 M HN -0.118 nan 8.290 nan 0.000 0.485 108 S N 4.068 119.574 115.700 -0.324 0.000 2.578 108 S HA 0.942 5.412 4.470 -0.000 0.000 0.301 108 S C -1.307 173.063 174.600 -0.384 0.000 1.091 108 S CA -0.763 57.233 58.200 -0.340 0.000 1.032 108 S CB 1.664 64.734 63.200 -0.217 0.000 1.064 108 S HN 0.584 nan 8.310 nan 0.000 0.508 109 L N -0.502 120.485 121.223 -0.393 0.000 3.041 109 L HA 0.985 5.325 4.340 -0.000 0.000 0.278 109 L C -0.540 176.157 176.870 -0.289 0.000 1.051 109 L CA -0.778 53.858 54.840 -0.340 0.000 0.957 109 L CB 0.887 42.687 42.059 -0.433 0.000 1.538 109 L HN 0.786 nan 8.230 nan 0.000 0.393 110 G N -0.121 108.535 108.800 -0.240 0.000 2.690 110 G HA2 0.647 4.607 3.960 -0.000 0.000 0.291 110 G HA3 0.647 4.607 3.960 -0.000 0.000 0.291 110 G C -1.063 173.685 174.900 -0.253 0.000 1.403 110 G CA -0.876 44.069 45.100 -0.258 0.000 0.864 110 G HN 0.640 nan 8.290 nan 0.000 0.480 111 I N 1.566 121.926 120.570 -0.349 0.000 2.710 111 I HA 0.298 4.467 4.170 -0.000 0.000 0.286 111 I C 0.869 176.844 176.117 -0.235 0.000 1.181 111 I CA 0.534 61.636 61.300 -0.331 0.000 1.430 111 I CB 0.924 38.596 38.000 -0.546 0.000 1.367 111 I HN 0.584 nan 8.210 nan 0.000 0.577 112 S N 6.066 121.673 115.700 -0.155 0.000 2.638 112 S HA 0.709 5.179 4.470 -0.000 0.000 0.274 112 S C -0.820 173.732 174.600 -0.081 0.000 1.157 112 S CA -1.017 57.124 58.200 -0.098 0.000 0.826 112 S CB 1.584 64.746 63.200 -0.064 0.000 1.139 112 S HN 0.387 nan 8.310 nan 0.000 0.474 113 I N 1.673 122.212 120.570 -0.052 0.000 2.359 113 I HA 0.427 4.597 4.170 -0.000 0.000 0.294 113 I C -0.133 175.975 176.117 -0.013 0.000 0.987 113 I CA -0.507 60.764 61.300 -0.048 0.000 1.225 113 I CB 1.622 39.593 38.000 -0.050 0.000 1.366 113 I HN 0.637 nan 8.210 nan 0.000 0.466 114 M N 8.406 128.009 119.600 0.005 0.000 2.167 114 M HA 0.601 5.081 4.480 -0.000 0.000 0.333 114 M C -1.099 175.240 176.300 0.066 0.000 1.030 114 M CA -0.549 54.790 55.300 0.065 0.000 0.963 114 M CB 1.120 33.807 32.600 0.144 0.000 1.589 114 M HN 0.641 nan 8.290 nan 0.000 0.431 115 I N 1.079 121.683 120.570 0.056 0.000 2.957 115 I HA 0.606 4.776 4.170 -0.000 0.000 0.310 115 I C -0.940 175.216 176.117 0.064 0.000 1.063 115 I CA -1.121 60.209 61.300 0.051 0.000 1.033 115 I CB 1.899 39.915 38.000 0.027 0.000 1.230 115 I HN 0.672 nan 8.210 nan 0.000 0.447 116 K N 2.780 123.220 120.400 0.066 0.000 2.218 116 K HA 0.271 4.591 4.320 -0.000 0.000 0.276 116 K C -0.377 176.250 176.600 0.045 0.000 1.022 116 K CA -0.466 55.858 56.287 0.061 0.000 0.946 116 K CB 0.816 33.355 32.500 0.065 0.000 1.000 116 K HN 0.572 nan 8.250 nan 0.000 0.468 117 K N 1.645 122.069 120.400 0.040 0.000 2.511 117 K HA -0.065 4.255 4.320 -0.000 0.000 0.280 117 K C 0.757 177.374 176.600 0.027 0.000 1.008 117 K CA 1.426 57.732 56.287 0.031 0.000 1.050 117 K CB 0.248 32.765 32.500 0.028 0.000 0.889 117 K HN 0.942 nan 8.250 nan 0.000 0.484 118 G N 2.160 110.974 108.800 0.023 0.000 2.194 118 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.236 118 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.236 118 G C 0.165 175.076 174.900 0.019 0.000 0.987 118 G CA 0.033 45.144 45.100 0.020 0.000 0.635 118 G HN 0.592 nan 8.290 nan 0.000 0.520 119 T N 3.284 117.852 114.554 0.022 0.000 2.853 119 T HA 0.440 4.789 4.350 -0.000 0.000 0.298 119 T C -1.917 172.790 174.700 0.012 0.000 0.978 119 T CA 0.030 62.142 62.100 0.020 0.000 1.152 119 T CB 1.413 70.296 68.868 0.025 0.000 0.914 119 T HN 0.136 nan 8.240 nan 0.000 0.539 120 P HA 0.318 nan 4.420 nan 0.000 0.230 120 P C -0.861 176.436 177.300 -0.004 0.000 1.791 120 P CA -0.037 63.065 63.100 0.003 0.000 1.020 120 P CB -0.310 31.392 31.700 0.004 0.000 1.977 121 I N 1.401 121.966 120.570 -0.008 0.000 2.548 121 I HA 0.183 4.353 4.170 -0.000 0.000 0.287 121 I C 0.836 176.944 176.117 -0.016 0.000 1.103 121 I CA -0.393 60.895 61.300 -0.020 0.000 1.049 121 I CB 2.333 40.313 38.000 -0.033 0.000 1.232 121 I HN 0.061 nan 8.210 nan 0.000 0.429 122 E N 2.754 122.944 120.200 -0.016 0.000 2.290 122 E HA 0.092 4.442 4.350 -0.000 0.000 0.197 122 E C 0.288 176.882 176.600 -0.010 0.000 0.948 122 E CA 0.294 56.689 56.400 -0.009 0.000 0.895 122 E CB 0.820 30.517 29.700 -0.005 0.000 0.865 122 E HN 0.731 nan 8.360 nan 0.000 0.486 123 S N -1.428 114.263 115.700 -0.015 0.000 2.656 123 S HA 0.621 5.090 4.470 -0.000 0.000 0.273 123 S C 0.658 175.252 174.600 -0.009 0.000 1.168 123 S CA -0.403 57.795 58.200 -0.002 0.000 0.817 123 S CB 1.234 64.442 63.200 0.012 0.000 1.146 123 S HN -0.009 nan 8.310 nan 0.000 0.475 124 A N 0.512 123.356 122.820 0.041 0.000 1.930 124 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 124 A C 1.947 179.562 177.584 0.051 0.000 1.175 124 A CA 1.809 53.889 52.037 0.072 0.000 0.627 124 A CB -1.209 17.959 19.000 0.280 0.000 0.815 124 A HN 0.962 nan 8.150 nan 0.000 0.443 125 E N -0.021 120.214 120.200 0.058 0.000 2.085 125 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 125 E C 1.266 177.860 176.600 -0.009 0.000 0.994 125 E CA 1.489 57.903 56.400 0.024 0.000 0.801 125 E CB -0.155 29.552 29.700 0.012 0.000 0.743 125 E HN 0.557 nan 8.360 nan 0.000 0.453 126 D N 0.653 121.040 120.400 -0.023 0.000 2.104 126 D HA -0.199 4.441 4.640 -0.000 0.000 0.194 126 D C 2.177 178.434 176.300 -0.072 0.000 0.994 126 D CA 0.966 54.944 54.000 -0.038 0.000 0.830 126 D CB -0.406 40.373 40.800 -0.035 0.000 0.959 126 D HN 0.277 nan 8.370 nan 0.000 0.452 127 L N 1.110 122.247 121.223 -0.144 0.000 2.043 127 L HA -0.217 4.122 4.340 -0.000 0.000 0.212 127 L C 2.552 179.312 176.870 -0.183 0.000 1.075 127 L CA 1.639 56.304 54.840 -0.292 0.000 0.752 127 L CB -0.635 41.017 42.059 -0.679 0.000 0.891 127 L HN 0.102 nan 8.230 nan 0.000 0.432 128 S N -0.879 114.764 115.700 -0.094 0.000 2.474 128 S HA -0.125 4.344 4.470 -0.000 0.000 0.235 128 S C 1.429 176.042 174.600 0.021 0.000 0.997 128 S CA 0.632 58.847 58.200 0.025 0.000 0.949 128 S CB -0.194 63.052 63.200 0.077 0.000 0.766 128 S HN 0.415 nan 8.310 nan 0.000 0.517 129 K N 1.154 121.551 120.400 -0.004 0.000 2.576 129 K HA 0.238 4.557 4.320 -0.000 0.000 0.209 129 K C -0.187 176.407 176.600 -0.011 0.000 1.049 129 K CA -0.226 56.059 56.287 -0.003 0.000 1.140 129 K CB 0.401 32.898 32.500 -0.004 0.000 0.871 129 K HN 0.638 nan 8.250 nan 0.000 0.479 130 Q N -2.593 117.196 119.800 -0.019 0.000 2.630 130 Q HA 0.355 4.695 4.340 -0.000 0.000 0.295 130 Q C -0.154 175.818 176.000 -0.048 0.000 0.944 130 Q CA -0.839 54.950 55.803 -0.023 0.000 0.766 130 Q CB 1.165 29.894 28.738 -0.015 0.000 1.471 130 Q HN -0.120 nan 8.270 nan 0.000 0.416 131 T N -0.933 113.595 114.554 -0.043 0.000 3.057 131 T HA 0.135 4.485 4.350 -0.000 0.000 0.254 131 T C 0.724 175.403 174.700 -0.035 0.000 0.965 131 T CA 0.566 62.624 62.100 -0.069 0.000 0.978 131 T CB 0.106 68.949 68.868 -0.042 0.000 1.169 131 T HN 0.631 nan 8.240 nan 0.000 0.489 132 E N 1.048 121.243 120.200 -0.008 0.000 2.130 132 E HA -0.071 4.279 4.350 -0.000 0.000 0.196 132 E C -0.056 176.562 176.600 0.031 0.000 0.998 132 E CA 0.883 57.290 56.400 0.012 0.000 0.806 132 E CB -0.137 29.572 29.700 0.014 0.000 0.738 132 E HN 0.496 nan 8.360 nan 0.000 0.459 133 I N 1.074 121.667 120.570 0.039 0.000 2.312 133 I HA 0.205 4.375 4.170 -0.000 0.000 0.290 133 I C 0.060 176.251 176.117 0.124 0.000 1.008 133 I CA -0.714 60.635 61.300 0.082 0.000 1.226 133 I CB 1.425 39.468 38.000 0.072 0.000 1.371 133 I HN -0.066 nan 8.210 nan 0.000 0.468 134 A N 6.895 129.803 122.820 0.145 0.000 2.366 134 A HA 0.658 4.977 4.320 -0.000 0.000 0.249 134 A C -0.820 176.864 177.584 0.166 0.000 1.084 134 A CA 0.109 52.240 52.037 0.157 0.000 0.794 134 A CB 0.293 19.444 19.000 0.252 0.000 1.034 134 A HN 0.724 nan 8.150 nan 0.000 0.491 135 Y N -2.236 118.116 120.300 0.088 0.000 2.581 135 Y HA 0.751 5.301 4.550 -0.000 0.000 0.337 135 Y C -0.001 175.850 175.900 -0.082 0.000 1.108 135 Y CA -0.534 57.442 58.100 -0.207 0.000 1.033 135 Y CB 0.728 39.080 38.460 -0.179 0.000 1.318 135 Y HN 1.182 nan 8.280 nan 0.000 0.459 136 G N -0.014 108.796 108.800 0.017 0.000 2.619 136 G HA2 0.614 4.574 3.960 -0.000 0.000 0.305 136 G HA3 0.614 4.574 3.960 -0.000 0.000 0.305 136 G C -1.345 173.707 174.900 0.254 0.000 1.330 136 G CA -0.372 44.735 45.100 0.012 0.000 0.789 136 G HN 1.229 nan 8.290 nan 0.000 0.487 137 T N -2.479 112.307 114.554 0.386 0.000 2.864 137 T HA 0.655 5.005 4.350 -0.000 0.000 0.289 137 T C -0.517 174.573 174.700 0.650 0.000 1.082 137 T CA -0.634 61.767 62.100 0.502 0.000 1.009 137 T CB 1.583 70.707 68.868 0.428 0.000 1.234 137 T HN 1.147 nan 8.240 nan 0.000 0.526 138 L N 1.700 123.236 121.223 0.522 0.000 2.485 138 L HA 0.248 4.588 4.340 -0.000 0.000 0.275 138 L C 1.339 178.412 176.870 0.338 0.000 1.207 138 L CA 0.506 55.597 54.840 0.420 0.000 0.855 138 L CB 0.099 42.342 42.059 0.306 0.000 1.114 138 L HN 0.859 nan 8.230 nan 0.000 0.485 139 D N 1.002 121.570 120.400 0.279 0.000 2.178 139 D HA -0.071 4.569 4.640 -0.000 0.000 0.202 139 D C 0.336 176.684 176.300 0.080 0.000 0.974 139 D CA 1.202 55.305 54.000 0.173 0.000 0.841 139 D CB 0.469 41.362 40.800 0.155 0.000 0.953 139 D HN 0.569 nan 8.370 nan 0.000 0.478 140 S N -0.548 115.229 115.700 0.128 0.000 2.526 140 S HA 0.574 5.044 4.470 -0.000 0.000 0.220 140 S C 0.055 174.745 174.600 0.150 0.000 1.159 140 S CA -0.334 57.933 58.200 0.111 0.000 1.196 140 S CB 1.149 64.420 63.200 0.118 0.000 1.225 140 S HN 0.309 nan 8.310 nan 0.000 0.432 141 G N 0.864 109.734 108.800 0.116 0.000 2.975 141 G HA2 0.478 4.438 3.960 -0.000 0.000 0.291 141 G HA3 0.478 4.438 3.960 -0.000 0.000 0.291 141 G C 0.726 175.658 174.900 0.054 0.000 1.334 141 G CA -0.046 45.102 45.100 0.080 0.000 0.843 141 G HN 0.279 nan 8.290 nan 0.000 0.548 142 S N -1.214 114.492 115.700 0.010 0.000 2.423 142 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 142 S C 1.981 176.611 174.600 0.050 0.000 1.014 142 S CA 2.159 60.374 58.200 0.025 0.000 0.965 142 S CB -0.421 62.775 63.200 -0.008 0.000 0.785 142 S HN 0.440 nan 8.310 nan 0.000 0.495 143 T N 2.268 116.853 114.554 0.052 0.000 2.737 143 T HA -0.008 4.342 4.350 -0.000 0.000 0.265 143 T C 1.742 176.632 174.700 0.316 0.000 1.038 143 T CA 1.518 63.696 62.100 0.130 0.000 1.144 143 T CB -0.305 68.625 68.868 0.102 0.000 0.866 143 T HN 0.550 nan 8.240 nan 0.000 0.434 144 K N 0.729 121.283 120.400 0.257 0.000 2.103 144 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 144 K C 2.142 178.777 176.600 0.058 0.000 1.048 144 K CA 1.241 57.684 56.287 0.259 0.000 0.930 144 K CB 0.075 32.660 32.500 0.142 0.000 0.716 144 K HN 0.175 nan 8.250 nan 0.000 0.444 145 E N -0.038 120.168 120.200 0.010 0.000 2.158 145 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 145 E C 1.702 178.237 176.600 -0.109 0.000 0.982 145 E CA 0.542 56.879 56.400 -0.104 0.000 0.823 145 E CB -0.293 29.376 29.700 -0.052 0.000 0.766 145 E HN 0.336 nan 8.360 nan 0.000 0.468 146 F N 0.935 120.791 119.950 -0.157 0.000 2.087 146 F HA -0.279 4.248 4.527 -0.000 0.000 0.299 146 F C 1.939 177.544 175.800 -0.326 0.000 1.100 146 F CA 1.567 59.409 58.000 -0.264 0.000 1.226 146 F CB -0.317 38.459 39.000 -0.373 0.000 0.983 146 F HN -0.092 nan 8.300 nan 0.000 0.479 147 F N 0.216 120.104 119.950 -0.103 0.000 2.234 147 F HA 0.004 4.531 4.527 -0.000 0.000 0.296 147 F C 2.665 178.113 175.800 -0.586 0.000 1.089 147 F CA 1.458 59.366 58.000 -0.153 0.000 1.343 147 F CB -0.777 38.372 39.000 0.248 0.000 1.040 147 F HN -0.157 nan 8.300 nan 0.000 0.498 148 R N 0.808 120.747 120.500 -0.935 0.000 2.159 148 R HA -0.115 4.224 4.340 -0.000 0.000 0.237 148 R C 1.355 177.201 176.300 -0.757 0.000 1.131 148 R CA 1.351 56.471 56.100 -1.633 0.000 0.982 148 R CB -0.029 29.533 30.300 -1.229 0.000 0.868 148 R HN 0.241 nan 8.270 nan 0.000 0.453 149 R N -0.437 119.772 120.500 -0.485 0.000 2.476 149 R HA 0.135 4.475 4.340 -0.000 0.000 0.276 149 R C 0.381 176.513 176.300 -0.279 0.000 0.941 149 R CA -0.037 55.878 56.100 -0.307 0.000 1.088 149 R CB 0.909 31.066 30.300 -0.238 0.000 1.216 149 R HN -0.026 nan 8.270 nan 0.000 0.533 150 S N 1.282 116.771 115.700 -0.351 0.000 2.576 150 S HA 0.099 4.569 4.470 -0.000 0.000 0.276 150 S C 0.962 175.498 174.600 -0.106 0.000 1.339 150 S CA -0.232 57.794 58.200 -0.290 0.000 1.039 150 S CB 0.793 63.763 63.200 -0.384 0.000 0.902 150 S HN 0.094 nan 8.310 nan 0.000 0.516 151 K N 3.305 123.655 120.400 -0.085 0.000 2.355 151 K HA 0.270 4.589 4.320 -0.000 0.000 0.198 151 K C 0.295 176.865 176.600 -0.050 0.000 1.039 151 K CA -0.027 56.236 56.287 -0.041 0.000 1.075 151 K CB -0.113 32.362 32.500 -0.040 0.000 0.870 151 K HN 0.627 nan 8.250 nan 0.000 0.540 152 I N 2.264 122.783 120.570 -0.084 0.000 2.741 152 I HA -0.143 4.027 4.170 -0.000 0.000 0.288 152 I C 1.699 177.703 176.117 -0.188 0.000 1.192 152 I CA -0.106 61.089 61.300 -0.176 0.000 1.426 152 I CB 0.832 38.657 38.000 -0.292 0.000 1.367 152 I HN 0.109 nan 8.210 nan 0.000 0.563 153 A N 6.663 129.381 122.820 -0.169 0.000 1.902 153 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 153 A C 2.145 179.694 177.584 -0.059 0.000 1.181 153 A CA 1.528 53.515 52.037 -0.083 0.000 0.623 153 A CB -0.517 18.442 19.000 -0.068 0.000 0.818 153 A HN 0.645 nan 8.150 nan 0.000 0.443 154 V N -0.784 119.024 119.914 -0.176 0.000 2.427 154 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 154 V C 2.313 178.522 176.094 0.192 0.000 1.051 154 V CA 1.898 64.159 62.300 -0.065 0.000 1.048 154 V CB -0.964 30.769 31.823 -0.151 0.000 0.666 154 V HN 0.569 nan 8.190 nan 0.000 0.456 155 F N 0.205 120.274 119.950 0.197 0.000 2.234 155 F HA -0.051 4.475 4.527 -0.001 0.000 0.296 155 F C 2.359 178.372 175.800 0.354 0.000 1.089 155 F CA 0.811 59.007 58.000 0.326 0.000 1.343 155 F CB -1.207 37.855 39.000 0.104 0.000 1.040 155 F HN 0.269 nan 8.300 nan 0.000 0.498 156 D N 0.970 121.574 120.400 0.340 0.000 2.092 156 D HA -0.239 4.401 4.640 -0.000 0.000 0.193 156 D C 2.179 178.685 176.300 0.342 0.000 0.994 156 D CA 1.427 55.613 54.000 0.311 0.000 0.828 156 D CB -0.045 40.858 40.800 0.172 0.000 0.963 156 D HN 0.257 nan 8.370 nan 0.000 0.450 157 K N -0.287 120.271 120.400 0.264 0.000 2.034 157 K HA -0.193 4.126 4.320 -0.000 0.000 0.214 157 K C 2.543 179.344 176.600 0.335 0.000 1.051 157 K CA 1.658 58.090 56.287 0.243 0.000 0.931 157 K CB -0.082 32.523 32.500 0.175 0.000 0.715 157 K HN 0.183 nan 8.250 nan 0.000 0.446 158 M N -0.554 119.311 119.600 0.442 0.000 2.082 158 M HA -0.256 4.224 4.480 -0.000 0.000 0.258 158 M C 2.125 178.732 176.300 0.511 0.000 1.069 158 M CA 1.841 57.467 55.300 0.543 0.000 1.102 158 M CB -0.558 32.386 32.600 0.572 0.000 1.336 158 M HN 0.460 nan 8.290 nan 0.000 0.404 159 W N 1.065 122.574 121.300 0.348 0.000 2.358 159 W HA -0.192 4.468 4.660 0.000 0.000 0.303 159 W C 1.753 178.384 176.519 0.186 0.000 1.208 159 W CA 1.801 59.307 57.345 0.269 0.000 1.274 159 W CB -0.327 29.309 29.460 0.293 0.000 1.138 159 W HN 0.192 nan 8.180 nan 0.000 0.515 160 T N 0.392 115.015 114.554 0.115 0.000 2.746 160 T HA -0.309 4.041 4.350 -0.000 0.000 0.267 160 T C 1.328 175.968 174.700 -0.100 0.000 1.039 160 T CA 2.035 64.108 62.100 -0.046 0.000 1.142 160 T CB -0.946 67.976 68.868 0.090 0.000 0.866 160 T HN 0.381 nan 8.240 nan 0.000 0.444 161 Y N 1.827 122.073 120.300 -0.089 0.000 2.089 161 Y HA -0.132 4.417 4.550 -0.000 0.000 0.282 161 Y C 2.327 178.066 175.900 -0.268 0.000 1.139 161 Y CA 1.401 59.411 58.100 -0.151 0.000 1.123 161 Y CB -0.545 37.847 38.460 -0.113 0.000 0.980 161 Y HN 0.076 nan 8.280 nan 0.000 0.493 162 M N 0.803 120.008 119.600 -0.660 0.000 2.149 162 M HA -0.235 4.245 4.480 -0.000 0.000 0.261 162 M C 2.299 178.213 176.300 -0.644 0.000 1.064 162 M CA 2.337 57.139 55.300 -0.829 0.000 1.102 162 M CB -0.532 31.865 32.600 -0.338 0.000 1.369 162 M HN 0.433 nan 8.290 nan 0.000 0.408 163 R N 0.209 120.256 120.500 -0.755 0.000 2.237 163 R HA -0.051 4.288 4.340 -0.000 0.000 0.219 163 R C 1.366 177.446 176.300 -0.366 0.000 1.080 163 R CA 1.696 57.356 56.100 -0.734 0.000 0.995 163 R CB -0.343 29.200 30.300 -1.263 0.000 0.875 163 R HN 0.384 nan 8.270 nan 0.000 0.462 164 S N -1.075 114.397 115.700 -0.380 0.000 2.780 164 S HA 0.441 4.911 4.470 -0.000 0.000 0.248 164 S C 0.421 174.859 174.600 -0.271 0.000 1.036 164 S CA -0.347 57.702 58.200 -0.251 0.000 1.061 164 S CB 0.815 63.903 63.200 -0.187 0.000 1.037 164 S HN 0.399 nan 8.310 nan 0.000 0.584 165 A N 1.421 123.977 122.820 -0.440 0.000 2.407 165 A HA 0.634 4.954 4.320 -0.000 0.000 0.248 165 A C 0.096 177.533 177.584 -0.245 0.000 1.082 165 A CA -0.090 51.694 52.037 -0.422 0.000 0.785 165 A CB 0.241 18.774 19.000 -0.779 0.000 1.020 165 A HN 0.598 nan 8.150 nan 0.000 0.489 166 E N 1.305 121.413 120.200 -0.153 0.000 2.340 166 E HA 0.492 4.842 4.350 -0.000 0.000 0.273 166 E C -2.361 174.193 176.600 -0.077 0.000 0.891 166 E CA -1.587 54.750 56.400 -0.106 0.000 0.757 166 E CB 1.215 30.870 29.700 -0.074 0.000 1.231 166 E HN 0.741 nan 8.360 nan 0.000 0.439 167 P HA 0.016 nan 4.420 nan 0.000 0.271 167 P C -0.203 177.035 177.300 -0.103 0.000 1.233 167 P CA -0.434 62.622 63.100 -0.073 0.000 0.789 167 P CB 0.744 32.403 31.700 -0.069 0.000 0.951 168 S N -0.386 115.270 115.700 -0.073 0.000 2.558 168 S HA 0.020 4.489 4.470 -0.000 0.000 0.293 168 S C 1.205 175.712 174.600 -0.155 0.000 1.292 168 S CA -0.274 57.885 58.200 -0.069 0.000 1.063 168 S CB -0.126 63.112 63.200 0.064 0.000 0.831 168 S HN 0.347 nan 8.310 nan 0.000 0.499 169 V N 3.228 122.923 119.914 -0.364 0.000 3.649 169 V HA 0.416 4.535 4.120 -0.000 0.000 0.275 169 V C 0.089 176.023 176.094 -0.267 0.000 1.281 169 V CA -0.062 62.042 62.300 -0.326 0.000 1.143 169 V CB -1.124 30.431 31.823 -0.447 0.000 0.892 169 V HN 0.612 nan 8.190 nan 0.000 0.441 170 F N 1.815 121.814 119.950 0.082 0.000 2.385 170 F HA 0.700 5.226 4.527 -0.001 0.000 0.336 170 F C 0.311 176.163 175.800 0.086 0.000 1.100 170 F CA -0.874 57.202 58.000 0.127 0.000 1.116 170 F CB 1.560 40.623 39.000 0.105 0.000 1.166 170 F HN 0.040 nan 8.300 nan 0.000 0.511 171 V N 1.089 121.176 119.914 0.289 0.000 3.046 171 V HA 0.591 4.711 4.120 -0.000 0.000 0.316 171 V C 0.722 176.916 176.094 0.165 0.000 1.104 171 V CA -1.022 61.363 62.300 0.142 0.000 1.006 171 V CB 2.008 33.844 31.823 0.022 0.000 1.058 171 V HN 0.812 nan 8.190 nan 0.000 0.440 172 R N 0.247 120.810 120.500 0.106 0.000 2.119 172 R HA 0.164 4.503 4.340 -0.000 0.000 0.222 172 R C 0.784 177.159 176.300 0.126 0.000 1.088 172 R CA 1.455 57.619 56.100 0.107 0.000 0.984 172 R CB 0.133 30.474 30.300 0.068 0.000 0.884 172 R HN 1.049 nan 8.270 nan 0.000 0.447 173 T N -5.679 108.943 114.554 0.113 0.000 2.841 173 T HA 0.220 4.570 4.350 -0.000 0.000 0.296 173 T C 0.683 175.470 174.700 0.145 0.000 1.166 173 T CA -0.820 61.361 62.100 0.135 0.000 1.007 173 T CB 1.840 70.763 68.868 0.092 0.000 1.253 173 T HN -0.166 nan 8.240 nan 0.000 0.511 174 T N 1.053 115.724 114.554 0.195 0.000 2.777 174 T HA 0.049 4.399 4.350 -0.000 0.000 0.266 174 T C 2.436 177.215 174.700 0.131 0.000 1.040 174 T CA 1.482 63.727 62.100 0.243 0.000 1.141 174 T CB -0.886 68.153 68.868 0.285 0.000 0.868 174 T HN 0.853 nan 8.240 nan 0.000 0.444 175 A N 1.505 124.388 122.820 0.104 0.000 1.958 175 A HA -0.238 4.082 4.320 -0.000 0.000 0.221 175 A C 2.202 179.789 177.584 0.006 0.000 1.178 175 A CA 2.161 54.236 52.037 0.063 0.000 0.642 175 A CB -0.666 18.370 19.000 0.060 0.000 0.816 175 A HN 0.638 nan 8.150 nan 0.000 0.453 176 E N -0.786 119.405 120.200 -0.015 0.000 2.072 176 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 176 E C 2.135 178.632 176.600 -0.173 0.000 0.985 176 E CA 0.908 57.268 56.400 -0.068 0.000 0.801 176 E CB -0.439 29.236 29.700 -0.042 0.000 0.750 176 E HN 0.519 nan 8.360 nan 0.000 0.452 177 G N 0.660 109.260 108.800 -0.333 0.000 2.440 177 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 177 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 177 G C 1.645 176.325 174.900 -0.367 0.000 1.154 177 G CA 1.078 45.721 45.100 -0.761 0.000 0.767 177 G HN 0.234 nan 8.290 nan 0.000 0.552 178 V N 1.523 121.349 119.914 -0.147 0.000 2.295 178 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 178 V C 3.332 179.442 176.094 0.026 0.000 1.049 178 V CA 2.022 64.344 62.300 0.036 0.000 1.024 178 V CB -0.924 30.958 31.823 0.099 0.000 0.648 178 V HN 0.474 nan 8.190 nan 0.000 0.447 179 A N -0.088 122.727 122.820 -0.009 0.000 1.972 179 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 179 A C 2.402 179.969 177.584 -0.028 0.000 1.169 179 A CA 2.045 54.076 52.037 -0.011 0.000 0.635 179 A CB -0.570 18.418 19.000 -0.021 0.000 0.810 179 A HN 0.506 nan 8.150 nan 0.000 0.446 180 R N -0.533 119.922 120.500 -0.074 0.000 2.115 180 R HA -0.026 4.314 4.340 -0.000 0.000 0.226 180 R C 1.792 178.118 176.300 0.043 0.000 1.100 180 R CA 1.336 57.358 56.100 -0.130 0.000 0.980 180 R CB -0.271 29.795 30.300 -0.391 0.000 0.875 180 R HN 0.299 nan 8.270 nan 0.000 0.445 181 V N 1.123 121.140 119.914 0.172 0.000 2.261 181 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 181 V C 2.317 178.487 176.094 0.127 0.000 1.047 181 V CA 1.956 64.396 62.300 0.234 0.000 1.015 181 V CB -0.490 31.458 31.823 0.208 0.000 0.642 181 V HN 0.381 nan 8.190 nan 0.000 0.446 182 R N 0.005 120.555 120.500 0.083 0.000 2.127 182 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 182 R C 2.080 178.404 176.300 0.040 0.000 1.134 182 R CA 1.261 57.394 56.100 0.055 0.000 0.975 182 R CB -0.214 30.111 30.300 0.041 0.000 0.865 182 R HN 0.337 nan 8.270 nan 0.000 0.447 183 K N -0.674 119.743 120.400 0.028 0.000 2.361 183 K HA 0.145 4.465 4.320 -0.000 0.000 0.194 183 K C 1.102 177.713 176.600 0.017 0.000 1.032 183 K CA 0.451 56.745 56.287 0.012 0.000 1.048 183 K CB 0.750 33.243 32.500 -0.012 0.000 0.842 183 K HN -0.095 nan 8.250 nan 0.000 0.526 184 S N 0.706 116.431 115.700 0.042 0.000 2.577 184 S HA 0.107 4.577 4.470 -0.000 0.000 0.219 184 S C -0.176 174.460 174.600 0.060 0.000 0.962 184 S CA -0.194 58.037 58.200 0.051 0.000 0.921 184 S CB -0.098 63.159 63.200 0.094 0.000 0.789 184 S HN 0.212 nan 8.310 nan 0.000 0.497 185 K N 0.519 120.949 120.400 0.050 0.000 2.975 185 K HA -0.246 4.074 4.320 -0.000 0.000 0.257 185 K C 0.866 177.497 176.600 0.051 0.000 1.005 185 K CA 0.394 56.707 56.287 0.044 0.000 0.738 185 K CB -1.906 30.613 32.500 0.031 0.000 1.236 185 K HN 0.622 nan 8.250 nan 0.000 0.483 186 G N -0.510 108.332 108.800 0.070 0.000 2.176 186 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.232 186 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.232 186 G C 0.573 175.522 174.900 0.081 0.000 0.986 186 G CA 0.284 45.425 45.100 0.068 0.000 0.643 186 G HN 0.171 nan 8.290 nan 0.000 0.522 187 K N -0.609 119.851 120.400 0.099 0.000 2.444 187 K HA 0.251 4.571 4.320 -0.000 0.000 0.193 187 K C -0.015 176.706 176.600 0.202 0.000 1.024 187 K CA 0.029 56.385 56.287 0.115 0.000 1.077 187 K CB 0.284 32.837 32.500 0.088 0.000 0.833 187 K HN 0.572 nan 8.250 nan 0.000 0.517 188 Y N 0.259 120.592 120.300 0.055 0.000 2.406 188 Y HA 0.474 5.023 4.550 -0.000 0.000 0.340 188 Y C -1.354 174.611 175.900 0.108 0.000 0.975 188 Y CA -1.292 56.855 58.100 0.078 0.000 1.056 188 Y CB 1.550 40.038 38.460 0.047 0.000 1.210 188 Y HN -0.038 nan 8.280 nan 0.000 0.448 189 A N 5.151 127.757 122.820 -0.357 0.000 2.337 189 A HA 0.600 4.919 4.320 -0.000 0.000 0.329 189 A C -2.347 174.958 177.584 -0.465 0.000 1.146 189 A CA -0.539 51.336 52.037 -0.270 0.000 0.800 189 A CB 0.682 19.612 19.000 -0.118 0.000 1.220 189 A HN 0.684 nan 8.150 nan 0.000 0.472 190 Y N 2.210 122.330 120.300 -0.300 0.000 2.335 190 Y HA 0.573 5.122 4.550 -0.000 0.000 0.338 190 Y C -0.927 174.949 175.900 -0.040 0.000 0.977 190 Y CA -1.275 56.732 58.100 -0.154 0.000 1.114 190 Y CB 1.264 39.751 38.460 0.045 0.000 1.182 190 Y HN 0.544 nan 8.280 nan 0.000 0.463 191 L N 8.402 129.435 121.223 -0.317 0.000 2.255 191 L HA 0.510 4.850 4.340 -0.000 0.000 0.289 191 L C -0.488 176.063 176.870 -0.532 0.000 1.046 191 L CA -0.274 54.396 54.840 -0.282 0.000 0.816 191 L CB 0.309 42.323 42.059 -0.076 0.000 1.197 191 L HN 0.668 nan 8.230 nan 0.000 0.427 192 L N -0.071 120.895 121.223 -0.428 0.000 2.510 192 L HA 0.653 4.993 4.340 -0.000 0.000 0.252 192 L C -0.844 175.928 176.870 -0.163 0.000 1.091 192 L CA -1.120 53.501 54.840 -0.365 0.000 0.888 192 L CB 1.805 43.594 42.059 -0.451 0.000 1.507 192 L HN 0.285 nan 8.230 nan 0.000 0.407 193 E N 0.478 120.626 120.200 -0.086 0.000 2.373 193 E HA 0.123 4.473 4.350 -0.000 0.000 0.267 193 E C 0.749 177.358 176.600 0.016 0.000 1.032 193 E CA 0.370 56.741 56.400 -0.048 0.000 0.889 193 E CB 1.427 31.132 29.700 0.008 0.000 0.984 193 E HN 0.736 nan 8.360 nan 0.000 0.425 194 S N 1.278 116.966 115.700 -0.020 0.000 2.419 194 S HA -0.208 4.261 4.470 -0.000 0.000 0.233 194 S C 1.926 176.599 174.600 0.123 0.000 1.016 194 S CA 1.544 59.758 58.200 0.022 0.000 0.974 194 S CB -0.643 62.538 63.200 -0.032 0.000 0.786 194 S HN 0.704 nan 8.310 nan 0.000 0.492 195 T N 1.347 115.993 114.554 0.153 0.000 2.746 195 T HA -0.034 4.316 4.350 -0.000 0.000 0.267 195 T C 1.890 176.949 174.700 0.599 0.000 1.039 195 T CA 1.513 63.819 62.100 0.344 0.000 1.142 195 T CB -0.678 68.427 68.868 0.395 0.000 0.866 195 T HN 0.429 nan 8.240 nan 0.000 0.444 196 M N 1.220 121.081 119.600 0.435 0.000 2.156 196 M HA 0.058 4.538 4.480 -0.000 0.000 0.264 196 M C 2.552 179.046 176.300 0.323 0.000 1.067 196 M CA 1.182 56.709 55.300 0.379 0.000 1.131 196 M CB -0.649 32.134 32.600 0.305 0.000 1.368 196 M HN 0.168 nan 8.290 nan 0.000 0.416 197 N N 1.064 119.911 118.700 0.245 0.000 2.069 197 N HA -0.176 4.563 4.740 -0.000 0.000 0.191 197 N C 1.417 177.058 175.510 0.217 0.000 1.031 197 N CA 1.686 54.853 53.050 0.194 0.000 0.852 197 N CB -0.058 38.500 38.487 0.119 0.000 1.018 197 N HN 0.404 nan 8.380 nan 0.000 0.423 198 E N -1.302 119.065 120.200 0.280 0.000 2.106 198 E HA -0.189 4.160 4.350 -0.000 0.000 0.192 198 E C 1.682 178.486 176.600 0.340 0.000 0.984 198 E CA 0.845 57.439 56.400 0.323 0.000 0.806 198 E CB -0.228 29.698 29.700 0.378 0.000 0.750 198 E HN 0.485 nan 8.360 nan 0.000 0.458 199 Y N 1.048 121.476 120.300 0.212 0.000 2.181 199 Y HA -0.204 4.345 4.550 -0.000 0.000 0.288 199 Y C 1.870 177.747 175.900 -0.037 0.000 1.146 199 Y CA 1.258 59.294 58.100 -0.106 0.000 1.164 199 Y CB 0.063 38.224 38.460 -0.497 0.000 0.982 199 Y HN -0.016 nan 8.280 nan 0.000 0.515 200 I N 0.781 121.388 120.570 0.062 0.000 2.394 200 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 200 I C 2.324 178.415 176.117 -0.045 0.000 1.136 200 I CA 1.586 62.878 61.300 -0.013 0.000 1.425 200 I CB -1.304 36.780 38.000 0.140 0.000 1.079 200 I HN 0.423 nan 8.210 nan 0.000 0.425 201 E N 0.948 121.163 120.200 0.024 0.000 2.209 201 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 201 E C 1.324 177.925 176.600 0.001 0.000 0.993 201 E CA 0.996 57.420 56.400 0.040 0.000 0.819 201 E CB 0.231 29.989 29.700 0.096 0.000 0.745 201 E HN 0.470 nan 8.360 nan 0.000 0.477 202 Q N 0.391 120.154 119.800 -0.062 0.000 2.201 202 Q HA 0.138 4.478 4.340 -0.000 0.000 0.217 202 Q C -0.422 175.478 176.000 -0.166 0.000 0.860 202 Q CA 0.064 55.824 55.803 -0.071 0.000 0.984 202 Q CB 0.825 29.548 28.738 -0.025 0.000 1.095 202 Q HN 0.062 nan 8.270 nan 0.000 0.477 203 R N 0.875 121.254 120.500 -0.201 0.000 2.637 203 R HA 0.421 4.760 4.340 -0.000 0.000 0.291 203 R C -0.002 176.245 176.300 -0.088 0.000 0.963 203 R CA -0.706 55.280 56.100 -0.190 0.000 0.901 203 R CB 1.484 31.611 30.300 -0.288 0.000 1.160 203 R HN -0.023 nan 8.270 nan 0.000 0.457 204 K N 2.296 122.662 120.400 -0.057 0.000 2.469 204 K HA 0.023 4.343 4.320 -0.000 0.000 0.274 204 K C -1.419 175.170 176.600 -0.017 0.000 0.983 204 K CA -0.842 55.430 56.287 -0.025 0.000 0.974 204 K CB 0.348 32.840 32.500 -0.014 0.000 0.913 204 K HN 0.280 nan 8.250 nan 0.000 0.493 205 P HA 0.136 nan 4.420 nan 0.000 0.257 205 P C -0.717 176.585 177.300 0.004 0.000 1.281 205 P CA -0.079 63.023 63.100 0.002 0.000 0.826 205 P CB -0.033 31.673 31.700 0.009 0.000 1.237 206 c N 0.592 119.192 118.600 0.000 0.000 4.588 206 c HA -0.090 4.480 4.570 -0.000 0.000 0.295 206 c C 0.972 175.072 174.090 0.017 0.000 1.316 206 c CA 0.834 57.166 56.329 0.005 0.000 2.041 206 c CB -2.882 39.631 42.510 0.004 0.000 1.224 206 c HN 0.503 nan 8.230 nan 0.000 0.779 207 D N -0.430 119.984 120.400 0.023 0.000 2.469 207 D HA 0.212 4.851 4.640 -0.000 0.000 0.213 207 D C 0.487 176.811 176.300 0.041 0.000 1.135 207 D CA 0.888 54.906 54.000 0.030 0.000 0.834 207 D CB 0.106 40.923 40.800 0.029 0.000 1.009 207 D HN 0.699 nan 8.370 nan 0.000 0.507 208 T N -1.422 113.160 114.554 0.046 0.000 2.916 208 T HA 0.720 5.070 4.350 -0.000 0.000 0.292 208 T C -0.189 174.546 174.700 0.058 0.000 1.055 208 T CA -0.910 61.226 62.100 0.060 0.000 1.009 208 T CB 2.322 71.239 68.868 0.082 0.000 1.118 208 T HN 0.224 nan 8.240 nan 0.000 0.497 209 M N 0.150 119.786 119.600 0.060 0.000 2.578 209 M HA 0.601 5.081 4.480 -0.000 0.000 0.276 209 M C -1.212 175.122 176.300 0.057 0.000 1.245 209 M CA -1.125 54.209 55.300 0.057 0.000 0.871 209 M CB 2.309 34.935 32.600 0.044 0.000 1.722 209 M HN 0.667 nan 8.290 nan 0.000 0.473 210 K N 2.214 122.649 120.400 0.058 0.000 2.276 210 K HA 0.571 4.891 4.320 -0.000 0.000 0.283 210 K C -1.030 175.587 176.600 0.029 0.000 1.044 210 K CA -0.561 55.754 56.287 0.046 0.000 0.944 210 K CB 0.932 33.465 32.500 0.056 0.000 1.012 210 K HN 0.673 nan 8.250 nan 0.000 0.472 211 V N 0.899 120.822 119.914 0.015 0.000 2.823 211 V HA 0.863 4.983 4.120 -0.000 0.000 0.312 211 V C 0.179 176.273 176.094 -0.001 0.000 1.072 211 V CA 0.051 62.355 62.300 0.007 0.000 0.937 211 V CB 0.782 32.607 31.823 0.003 0.000 1.013 211 V HN 1.094 nan 8.190 nan 0.000 0.430 212 G N 2.225 111.025 108.800 -0.000 0.000 2.804 212 G HA2 0.303 4.263 3.960 -0.000 0.000 0.230 212 G HA3 0.303 4.263 3.960 -0.000 0.000 0.230 212 G C 0.262 175.158 174.900 -0.006 0.000 1.386 212 G CA 0.039 45.138 45.100 -0.001 0.000 0.875 212 G HN 2.118 nan 8.290 nan 0.000 0.557 213 G N -0.692 108.105 108.800 -0.006 0.000 2.535 213 G HA2 0.552 4.512 3.960 -0.000 0.000 0.303 213 G HA3 0.552 4.512 3.960 -0.000 0.000 0.303 213 G C 0.025 174.906 174.900 -0.032 0.000 1.237 213 G CA -0.194 44.896 45.100 -0.017 0.000 0.986 213 G HN 0.843 nan 8.290 nan 0.000 0.494 214 N N -0.823 117.844 118.700 -0.055 0.000 2.525 214 N HA 0.159 4.899 4.740 -0.000 0.000 0.271 214 N C 0.946 176.393 175.510 -0.106 0.000 1.194 214 N CA -0.622 52.368 53.050 -0.100 0.000 0.964 214 N CB 1.600 40.012 38.487 -0.125 0.000 1.126 214 N HN 0.120 nan 8.380 nan 0.000 0.452 215 L N 0.547 121.652 121.223 -0.197 0.000 2.418 215 L HA 0.088 4.428 4.340 -0.000 0.000 0.218 215 L C 0.433 177.151 176.870 -0.254 0.000 1.125 215 L CA 1.038 55.746 54.840 -0.220 0.000 0.835 215 L CB -0.688 41.066 42.059 -0.509 0.000 0.953 215 L HN 0.683 nan 8.230 nan 0.000 0.454 216 D N -4.160 116.045 120.400 -0.324 0.000 2.838 216 D HA 0.366 5.006 4.640 -0.000 0.000 0.334 216 D C -0.807 175.364 176.300 -0.215 0.000 1.315 216 D CA -0.671 53.177 54.000 -0.253 0.000 0.917 216 D CB 1.164 41.710 40.800 -0.424 0.000 1.435 216 D HN -0.274 nan 8.370 nan 0.000 0.517 217 S N -1.123 114.471 115.700 -0.176 0.000 2.619 217 S HA 0.663 5.133 4.470 -0.000 0.000 0.280 217 S C -1.191 173.298 174.600 -0.184 0.000 1.150 217 S CA -0.678 57.419 58.200 -0.172 0.000 0.978 217 S CB 0.421 63.547 63.200 -0.123 0.000 1.041 217 S HN 0.722 nan 8.310 nan 0.000 0.485 218 K N 2.254 122.514 120.400 -0.234 0.000 2.373 218 K HA 0.815 5.134 4.320 -0.000 0.000 0.274 218 K C -0.397 176.006 176.600 -0.330 0.000 1.024 218 K CA -1.205 54.932 56.287 -0.251 0.000 0.867 218 K CB 0.785 33.139 32.500 -0.243 0.000 1.524 218 K HN 0.681 nan 8.250 nan 0.000 0.406 219 G N -0.203 108.380 108.800 -0.362 0.000 2.672 219 G HA2 0.582 4.542 3.960 -0.000 0.000 0.292 219 G HA3 0.582 4.542 3.960 -0.000 0.000 0.292 219 G C -1.972 172.646 174.900 -0.470 0.000 1.375 219 G CA -0.605 44.222 45.100 -0.455 0.000 0.890 219 G HN 0.294 nan 8.290 nan 0.000 0.476 220 Y N -0.271 119.711 120.300 -0.531 0.000 2.323 220 Y HA 0.693 5.243 4.550 -0.000 0.000 0.331 220 Y C 0.881 176.372 175.900 -0.682 0.000 1.092 220 Y CA -1.027 56.687 58.100 -0.643 0.000 1.150 220 Y CB 2.053 39.993 38.460 -0.866 0.000 1.200 220 Y HN 0.703 nan 8.280 nan 0.000 0.472 221 G N 2.423 111.167 108.800 -0.094 0.000 2.533 221 G HA2 0.599 4.559 3.960 -0.000 0.000 0.304 221 G HA3 0.599 4.559 3.960 -0.000 0.000 0.304 221 G C -1.303 173.913 174.900 0.527 0.000 1.263 221 G CA -0.810 44.413 45.100 0.205 0.000 0.964 221 G HN 0.349 nan 8.290 nan 0.000 0.479 222 I N 1.088 121.963 120.570 0.508 0.000 2.529 222 I HA 0.471 4.640 4.170 -0.000 0.000 0.284 222 I C 0.808 177.060 176.117 0.225 0.000 1.082 222 I CA -0.770 60.732 61.300 0.337 0.000 1.406 222 I CB 0.918 39.041 38.000 0.206 0.000 1.405 222 I HN 0.527 nan 8.210 nan 0.000 0.548 223 A N 5.294 128.153 122.820 0.064 0.000 2.350 223 A HA 0.860 5.180 4.320 -0.000 0.000 0.324 223 A C -0.081 177.400 177.584 -0.172 0.000 1.118 223 A CA -0.390 51.534 52.037 -0.188 0.000 0.783 223 A CB 1.258 19.990 19.000 -0.446 0.000 1.236 223 A HN 0.775 nan 8.150 nan 0.000 0.457 224 T N -0.281 114.144 114.554 -0.214 0.000 2.906 224 T HA 0.770 5.120 4.350 -0.000 0.000 0.295 224 T C -3.181 171.391 174.700 -0.213 0.000 1.075 224 T CA -2.151 59.843 62.100 -0.177 0.000 1.005 224 T CB 1.514 70.308 68.868 -0.124 0.000 1.136 224 T HN 0.315 nan 8.240 nan 0.000 0.498 225 P HA 0.278 nan 4.420 nan 0.000 0.269 225 P C -0.388 176.814 177.300 -0.163 0.000 1.209 225 P CA -0.514 62.472 63.100 -0.189 0.000 0.776 225 P CB 0.324 31.934 31.700 -0.151 0.000 0.876 226 K N 2.070 122.369 120.400 -0.168 0.000 2.530 226 K HA 0.218 4.537 4.320 -0.000 0.000 0.280 226 K C 1.314 177.860 176.600 -0.091 0.000 1.004 226 K CA 1.609 57.819 56.287 -0.128 0.000 1.071 226 K CB -1.070 31.358 32.500 -0.121 0.000 0.876 226 K HN 0.741 nan 8.250 nan 0.000 0.487 227 G N 2.526 111.283 108.800 -0.071 0.000 2.283 227 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.280 227 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.280 227 G C 0.067 174.934 174.900 -0.055 0.000 1.029 227 G CA 0.681 45.750 45.100 -0.053 0.000 0.840 227 G HN 0.741 nan 8.290 nan 0.000 0.505 228 S N -0.549 115.110 115.700 -0.067 0.000 2.584 228 S HA 0.586 5.056 4.470 -0.000 0.000 0.273 228 S C 2.023 176.592 174.600 -0.052 0.000 1.311 228 S CA 0.748 58.907 58.200 -0.068 0.000 1.034 228 S CB 1.177 64.323 63.200 -0.089 0.000 0.939 228 S HN 1.455 nan 8.310 nan 0.000 0.513 229 S N 5.223 120.895 115.700 -0.047 0.000 2.359 229 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 229 S C 1.974 176.557 174.600 -0.028 0.000 1.035 229 S CA 1.298 59.479 58.200 -0.032 0.000 1.018 229 S CB -1.122 62.061 63.200 -0.028 0.000 0.876 229 S HN 0.742 nan 8.310 nan 0.000 0.448 230 L N 1.760 122.952 121.223 -0.052 0.000 2.064 230 L HA -0.176 4.164 4.340 -0.000 0.000 0.216 230 L C 2.970 179.835 176.870 -0.009 0.000 1.077 230 L CA 1.550 56.362 54.840 -0.046 0.000 0.766 230 L CB -1.555 40.433 42.059 -0.118 0.000 0.890 230 L HN 0.600 nan 8.230 nan 0.000 0.435 231 G N -0.191 108.595 108.800 -0.023 0.000 2.476 231 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.218 231 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.218 231 G C 1.299 176.208 174.900 0.016 0.000 1.164 231 G CA 1.313 46.408 45.100 -0.008 0.000 0.768 231 G HN 0.428 nan 8.290 nan 0.000 0.560 232 N N 1.052 119.761 118.700 0.014 0.000 2.084 232 N HA -0.011 4.728 4.740 -0.000 0.000 0.190 232 N C 2.339 177.871 175.510 0.036 0.000 1.030 232 N CA 1.917 54.981 53.050 0.023 0.000 0.849 232 N CB -0.412 38.086 38.487 0.018 0.000 1.012 232 N HN 0.263 nan 8.380 nan 0.000 0.423 233 A N 0.014 122.862 122.820 0.045 0.000 1.968 233 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 233 A C 2.394 180.021 177.584 0.073 0.000 1.169 233 A CA 1.611 53.686 52.037 0.064 0.000 0.638 233 A CB -0.924 18.127 19.000 0.085 0.000 0.812 233 A HN 0.314 nan 8.150 nan 0.000 0.446 234 V N -1.002 118.959 119.914 0.078 0.000 2.427 234 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 234 V C 2.036 178.167 176.094 0.061 0.000 1.051 234 V CA 2.526 64.874 62.300 0.081 0.000 1.048 234 V CB -1.351 30.524 31.823 0.087 0.000 0.666 234 V HN 0.510 nan 8.190 nan 0.000 0.456 235 N N 0.969 119.704 118.700 0.058 0.000 2.069 235 N HA -0.125 4.615 4.740 -0.000 0.000 0.191 235 N C 1.697 177.232 175.510 0.041 0.000 1.031 235 N CA 2.266 55.350 53.050 0.057 0.000 0.852 235 N CB -0.528 37.990 38.487 0.052 0.000 1.018 235 N HN 0.586 nan 8.380 nan 0.000 0.423 236 L N -0.179 121.064 121.223 0.034 0.000 2.013 236 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 236 L C 2.474 179.345 176.870 0.002 0.000 1.073 236 L CA 1.447 56.301 54.840 0.023 0.000 0.753 236 L CB -0.814 41.263 42.059 0.030 0.000 0.890 236 L HN 0.250 nan 8.230 nan 0.000 0.432 237 A N -0.225 122.593 122.820 -0.005 0.000 1.908 237 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 237 A C 2.353 179.875 177.584 -0.103 0.000 1.181 237 A CA 1.980 53.970 52.037 -0.079 0.000 0.627 237 A CB -0.907 18.060 19.000 -0.055 0.000 0.818 237 A HN 0.205 nan 8.150 nan 0.000 0.445 238 V N 0.162 120.063 119.914 -0.022 0.000 2.287 238 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 238 V C 2.594 178.695 176.094 0.011 0.000 1.053 238 V CA 2.089 64.400 62.300 0.017 0.000 1.027 238 V CB -0.833 31.055 31.823 0.108 0.000 0.646 238 V HN 0.578 nan 8.190 nan 0.000 0.447 239 L N -0.358 120.871 121.223 0.011 0.000 1.994 239 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 239 L C 2.575 179.437 176.870 -0.013 0.000 1.071 239 L CA 2.151 56.997 54.840 0.010 0.000 0.745 239 L CB -0.711 41.355 42.059 0.013 0.000 0.892 239 L HN 0.281 nan 8.230 nan 0.000 0.431 240 K N 0.626 121.002 120.400 -0.041 0.000 2.020 240 K HA -0.213 4.106 4.320 -0.000 0.000 0.212 240 K C 2.107 178.654 176.600 -0.088 0.000 1.050 240 K CA 1.612 57.861 56.287 -0.064 0.000 0.929 240 K CB -0.227 32.218 32.500 -0.093 0.000 0.714 240 K HN 0.179 nan 8.250 nan 0.000 0.443 241 L N 0.705 121.840 121.223 -0.148 0.000 2.042 241 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 241 L C 2.427 179.282 176.870 -0.026 0.000 1.076 241 L CA 1.516 56.288 54.840 -0.115 0.000 0.749 241 L CB -0.803 41.173 42.059 -0.138 0.000 0.893 241 L HN 0.385 nan 8.230 nan 0.000 0.432 242 N N 0.542 119.243 118.700 0.002 0.000 2.084 242 N HA -0.213 4.526 4.740 -0.000 0.000 0.190 242 N C 1.736 177.259 175.510 0.021 0.000 1.030 242 N CA 1.600 54.669 53.050 0.033 0.000 0.849 242 N CB -0.019 38.496 38.487 0.046 0.000 1.012 242 N HN 0.315 nan 8.380 nan 0.000 0.423 243 E N -0.397 119.809 120.200 0.011 0.000 2.153 243 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 243 E C 1.450 178.059 176.600 0.014 0.000 0.988 243 E CA 0.725 57.132 56.400 0.011 0.000 0.811 243 E CB -0.076 29.629 29.700 0.009 0.000 0.746 243 E HN 0.595 nan 8.360 nan 0.000 0.466 244 Q N -0.493 119.313 119.800 0.012 0.000 2.482 244 Q HA 0.026 4.365 4.340 -0.000 0.000 0.209 244 Q C 1.085 177.099 176.000 0.024 0.000 0.961 244 Q CA 0.553 56.368 55.803 0.020 0.000 0.945 244 Q CB 0.704 29.460 28.738 0.029 0.000 1.012 244 Q HN 0.428 nan 8.270 nan 0.000 0.515 245 G N 1.417 110.231 108.800 0.025 0.000 2.184 245 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.264 245 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.264 245 G C 0.652 175.576 174.900 0.040 0.000 0.975 245 G CA 0.579 45.699 45.100 0.033 0.000 0.642 245 G HN 0.420 nan 8.290 nan 0.000 0.536 246 L N 0.499 121.740 121.223 0.030 0.000 2.012 246 L HA 0.102 4.442 4.340 -0.000 0.000 0.210 246 L C 2.827 179.720 176.870 0.039 0.000 1.073 246 L CA 2.590 57.446 54.840 0.025 0.000 0.748 246 L CB -0.351 41.708 42.059 0.000 0.000 0.891 246 L HN 0.394 nan 8.230 nan 0.000 0.431 247 L N -0.691 120.566 121.223 0.058 0.000 2.079 247 L HA -0.232 4.107 4.340 -0.000 0.000 0.210 247 L C 2.256 179.242 176.870 0.195 0.000 1.081 247 L CA 1.423 56.346 54.840 0.138 0.000 0.752 247 L CB -1.056 41.114 42.059 0.185 0.000 0.896 247 L HN 0.347 nan 8.230 nan 0.000 0.433 248 D N 0.125 120.602 120.400 0.130 0.000 2.144 248 D HA -0.183 4.457 4.640 -0.000 0.000 0.200 248 D C 2.140 178.522 176.300 0.136 0.000 0.978 248 D CA 1.092 55.164 54.000 0.120 0.000 0.833 248 D CB 0.025 40.870 40.800 0.075 0.000 0.961 248 D HN 0.281 nan 8.370 nan 0.000 0.470 249 K N 0.325 120.792 120.400 0.111 0.000 2.057 249 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 249 K C 1.983 178.672 176.600 0.148 0.000 1.050 249 K CA 0.495 56.843 56.287 0.102 0.000 0.935 249 K CB 0.008 32.546 32.500 0.064 0.000 0.715 249 K HN -0.047 nan 8.250 nan 0.000 0.439 250 L N 1.716 123.046 121.223 0.177 0.000 2.083 250 L HA -0.132 4.207 4.340 -0.000 0.000 0.209 250 L C 2.306 179.524 176.870 0.581 0.000 1.083 250 L CA 1.698 56.712 54.840 0.290 0.000 0.752 250 L CB -0.669 41.392 42.059 0.003 0.000 0.899 250 L HN 0.168 nan 8.230 nan 0.000 0.433 251 K N -0.847 119.857 120.400 0.506 0.000 2.155 251 K HA -0.091 4.229 4.320 -0.000 0.000 0.203 251 K C 1.880 178.718 176.600 0.397 0.000 1.052 251 K CA 0.814 57.352 56.287 0.418 0.000 0.948 251 K CB 0.103 32.641 32.500 0.065 0.000 0.728 251 K HN 0.241 nan 8.250 nan 0.000 0.448 252 N N 1.084 119.969 118.700 0.308 0.000 2.188 252 N HA -0.167 4.573 4.740 -0.000 0.000 0.184 252 N C 1.456 177.099 175.510 0.222 0.000 1.018 252 N CA 1.040 54.268 53.050 0.297 0.000 0.858 252 N CB -0.088 38.514 38.487 0.191 0.000 0.989 252 N HN 0.261 nan 8.380 nan 0.000 0.426 253 K N -0.209 120.269 120.400 0.129 0.000 2.026 253 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 253 K C 1.562 178.032 176.600 -0.216 0.000 1.048 253 K CA 1.262 57.472 56.287 -0.128 0.000 0.929 253 K CB -0.127 32.202 32.500 -0.286 0.000 0.713 253 K HN 0.185 nan 8.250 nan 0.000 0.439 254 W N -1.014 120.442 121.300 0.261 0.000 2.737 254 W HA 0.055 4.715 4.660 -0.000 0.000 0.262 254 W C 1.922 178.469 176.519 0.047 0.000 1.282 254 W CA -0.500 56.930 57.345 0.142 0.000 1.386 254 W CB 0.101 29.629 29.460 0.113 0.000 1.099 254 W HN 0.200 nan 8.180 nan 0.000 0.621 255 W N -2.208 119.112 121.300 0.034 0.000 2.678 255 W HA -0.020 4.639 4.660 -0.000 0.000 0.282 255 W C 1.427 177.708 176.519 -0.397 0.000 1.137 255 W CA 0.820 57.992 57.345 -0.288 0.000 1.515 255 W CB -0.623 28.329 29.460 -0.846 0.000 1.101 255 W HN -0.120 nan 8.180 nan 0.000 0.564 256 Y N 0.129 120.629 120.300 0.333 0.000 2.559 256 Y HA 0.024 4.573 4.550 -0.000 0.000 0.279 256 Y C 1.948 177.906 175.900 0.096 0.000 1.117 256 Y CA 0.226 58.436 58.100 0.184 0.000 1.263 256 Y CB -0.994 37.561 38.460 0.159 0.000 1.230 256 Y HN -0.238 nan 8.280 nan 0.000 0.528 257 D N 0.624 121.138 120.400 0.189 0.000 2.221 257 D HA -0.139 4.501 4.640 -0.000 0.000 0.204 257 D C 1.725 178.044 176.300 0.031 0.000 0.982 257 D CA 1.102 55.144 54.000 0.071 0.000 0.857 257 D CB -0.025 40.774 40.800 -0.003 0.000 0.934 257 D HN 0.262 nan 8.370 nan 0.000 0.475 258 K N 0.713 121.134 120.400 0.036 0.000 2.148 258 K HA 0.006 4.325 4.320 -0.000 0.000 0.204 258 K C 1.286 177.890 176.600 0.007 0.000 1.050 258 K CA 0.286 56.581 56.287 0.014 0.000 0.942 258 K CB -0.512 32.018 32.500 0.050 0.000 0.724 258 K HN 0.089 nan 8.250 nan 0.000 0.446 259 G N 2.175 111.002 108.800 0.045 0.000 2.228 259 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.242 259 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.242 259 G C 0.107 175.013 174.900 0.009 0.000 0.987 259 G CA 0.265 45.391 45.100 0.043 0.000 0.893 259 G HN 0.367 nan 8.290 nan 0.000 0.418 260 E N 0.585 120.775 120.200 -0.016 0.000 2.601 260 E HA 0.127 4.477 4.350 -0.000 0.000 0.219 260 E C 0.420 177.016 176.600 -0.006 0.000 0.964 260 E CA -0.259 56.132 56.400 -0.016 0.000 1.050 260 E CB 0.596 30.274 29.700 -0.037 0.000 1.068 260 E HN 0.531 nan 8.360 nan 0.000 0.496 261 c N 0.000 118.602 118.600 0.004 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 261 c CA 0.000 56.335 56.329 0.010 0.000 1.963 261 c CB 0.000 42.515 42.510 0.008 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568