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 2wuf_1_A DATA FIRST_RESID 7 DATA SEQUENCE LTFESTSRFA EVDVDGPLKL HYHEAGVGND QTVVLLHGGG PGAASWTNFS DATA SEQUENCE RNIAVLARHF HVLAVDQPGY GHSDKRAEHG QFNRYAAMAL KGLFDQLGLG DATA SEQUENCE RVPLVGNALG GGTAVRFALD YPARAGRLVL MGPGGLSINL FAPDPTEGVK DATA SEQUENCE RLSKFSVAPT RENLEAFLRV MVYDKNLITP ELVDQRFALA STPESLTATR DATA SEQUENCE AMGKSFAGAD FEAGMMWREV YRLRQPVLLI WGREDRVNPL DGALVALKTI DATA SEQUENCE PRAQLHVFGQ CGHWVQVEKF DEFNKLTIEF LG 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 177.032 176.870 0.270 0.000 1.165 7 L CA 0.000 54.951 54.840 0.184 0.000 0.813 7 L CB 0.000 42.188 42.059 0.215 0.000 0.961 8 T N -0.809 113.851 114.554 0.178 0.000 2.910 8 T HA 0.460 4.808 4.350 -0.003 0.000 0.287 8 T C 0.808 175.316 174.700 -0.320 0.000 1.050 8 T CA -0.392 61.767 62.100 0.098 0.000 1.011 8 T CB 0.929 69.830 68.868 0.054 0.000 1.195 8 T HN 0.363 nan 8.240 nan 0.000 0.540 9 F N 1.173 120.655 119.950 -0.780 0.000 2.171 9 F HA -0.002 4.522 4.527 -0.006 0.000 0.300 9 F C 2.127 177.650 175.800 -0.462 0.000 1.090 9 F CA 1.666 58.978 58.000 -1.146 0.000 1.293 9 F CB -0.017 38.437 39.000 -0.909 0.000 1.013 9 F HN 0.692 nan 8.300 nan 0.000 0.486 10 E N 0.017 120.228 120.200 0.019 0.000 2.112 10 E HA -0.131 4.217 4.350 -0.003 0.000 0.190 10 E C 2.327 178.893 176.600 -0.057 0.000 0.979 10 E CA 1.287 57.704 56.400 0.028 0.000 0.814 10 E CB -0.454 29.271 29.700 0.043 0.000 0.762 10 E HN 0.442 nan 8.360 nan 0.000 0.460 11 S N 0.016 115.684 115.700 -0.054 0.000 2.423 11 S HA -0.141 4.327 4.470 -0.003 0.000 0.231 11 S C 2.051 176.610 174.600 -0.069 0.000 1.014 11 S CA 1.404 59.581 58.200 -0.038 0.000 0.965 11 S CB -0.724 62.478 63.200 0.004 0.000 0.785 11 S HN 0.403 nan 8.310 nan 0.000 0.495 12 T N -1.333 113.149 114.554 -0.120 0.000 3.044 12 T HA 0.238 4.586 4.350 -0.003 0.000 0.250 12 T C 0.775 175.258 174.700 -0.361 0.000 1.081 12 T CA 0.197 62.223 62.100 -0.122 0.000 1.040 12 T CB -0.257 68.656 68.868 0.074 0.000 0.962 12 T HN 0.269 nan 8.240 nan 0.000 0.506 13 S N 1.799 117.212 115.700 -0.479 0.000 2.549 13 S HA 0.390 4.858 4.470 -0.003 0.000 0.286 13 S C -0.306 173.918 174.600 -0.627 0.000 1.314 13 S CA -0.499 57.281 58.200 -0.701 0.000 1.062 13 S CB -0.027 62.975 63.200 -0.329 0.000 0.865 13 S HN 0.399 nan 8.310 nan 0.000 0.498 14 R N 2.672 122.554 120.500 -1.031 0.000 2.698 14 R HA 0.483 4.821 4.340 -0.003 0.000 0.275 14 R C -1.711 173.964 176.300 -1.041 0.000 1.001 14 R CA -0.447 55.071 56.100 -0.971 0.000 0.896 14 R CB 1.098 30.515 30.300 -1.472 0.000 1.218 14 R HN 0.600 nan 8.270 nan 0.000 0.462 15 F N 0.068 119.826 119.950 -0.320 0.000 2.563 15 F HA 0.767 5.290 4.527 -0.007 0.000 0.316 15 F C -0.105 175.733 175.800 0.064 0.000 1.076 15 F CA -0.663 57.299 58.000 -0.063 0.000 0.921 15 F CB 2.467 41.473 39.000 0.010 0.000 1.209 15 F HN 0.627 nan 8.300 nan 0.000 0.462 16 A N 1.857 124.889 122.820 0.354 0.000 2.486 16 A HA 0.628 4.946 4.320 -0.003 0.000 0.300 16 A C -1.488 176.222 177.584 0.210 0.000 1.048 16 A CA -0.656 51.542 52.037 0.269 0.000 0.696 16 A CB 1.719 20.891 19.000 0.287 0.000 1.278 16 A HN 0.740 nan 8.150 nan 0.000 0.405 17 E N 1.211 121.498 120.200 0.146 0.000 2.133 17 E HA 0.572 4.920 4.350 -0.003 0.000 0.274 17 E C -0.652 175.999 176.600 0.085 0.000 0.930 17 E CA -0.578 55.890 56.400 0.113 0.000 0.770 17 E CB 1.355 31.107 29.700 0.087 0.000 1.104 17 E HN 0.825 nan 8.360 nan 0.000 0.403 18 V N 0.868 120.828 119.914 0.077 0.000 3.113 18 V HA 0.568 4.686 4.120 -0.003 0.000 0.316 18 V C -0.725 175.399 176.094 0.050 0.000 1.125 18 V CA -1.037 61.294 62.300 0.052 0.000 1.026 18 V CB 1.926 33.771 31.823 0.036 0.000 1.080 18 V HN 0.689 nan 8.190 nan 0.000 0.444 19 D N 0.597 121.019 120.400 0.037 0.000 2.373 19 D HA 0.606 5.244 4.640 -0.003 0.000 0.227 19 D C -0.931 175.397 176.300 0.046 0.000 1.091 19 D CA -0.165 53.861 54.000 0.043 0.000 0.840 19 D CB 1.433 42.254 40.800 0.035 0.000 1.060 19 D HN 0.596 nan 8.370 nan 0.000 0.502 20 V N 4.560 124.518 119.914 0.073 0.000 2.443 20 V HA 0.220 4.338 4.120 -0.003 0.000 0.272 20 V C -0.353 175.817 176.094 0.126 0.000 1.002 20 V CA -0.870 61.491 62.300 0.101 0.000 0.840 20 V CB 1.345 33.243 31.823 0.124 0.000 1.042 20 V HN 0.689 nan 8.190 nan 0.000 0.446 21 D N 3.076 123.531 120.400 0.092 0.000 2.811 21 D HA -0.145 4.493 4.640 -0.003 0.000 0.231 21 D C 0.705 177.049 176.300 0.073 0.000 1.157 21 D CA 2.051 56.097 54.000 0.077 0.000 0.716 21 D CB -0.693 40.155 40.800 0.080 0.000 1.077 21 D HN 1.421 nan 8.370 nan 0.000 0.428 22 G N -1.717 107.125 108.800 0.070 0.000 2.381 22 G HA2 0.103 4.061 3.960 -0.003 0.000 0.672 22 G HA3 0.103 4.061 3.960 -0.003 0.000 0.672 22 G C -3.001 171.943 174.900 0.074 0.000 1.324 22 G CA -0.919 44.220 45.100 0.064 0.000 0.975 22 G HN -0.010 nan 8.290 nan 0.000 0.593 23 P HA 0.407 nan 4.420 nan 0.000 0.264 23 P C -0.388 176.967 177.300 0.092 0.000 1.183 23 P CA 0.160 63.303 63.100 0.071 0.000 0.763 23 P CB 0.780 32.515 31.700 0.059 0.000 0.807 24 L N 2.907 124.189 121.223 0.099 0.000 2.476 24 L HA 0.404 4.742 4.340 -0.003 0.000 0.269 24 L C -0.548 176.400 176.870 0.130 0.000 0.965 24 L CA -0.638 54.276 54.840 0.122 0.000 0.845 24 L CB 1.615 43.745 42.059 0.119 0.000 1.259 24 L HN 0.103 nan 8.230 nan 0.000 0.403 25 K N 5.441 125.936 120.400 0.159 0.000 2.258 25 K HA 0.579 4.897 4.320 -0.003 0.000 0.284 25 K C -1.536 175.217 176.600 0.256 0.000 1.051 25 K CA -0.403 56.009 56.287 0.209 0.000 0.923 25 K CB 0.596 33.222 32.500 0.210 0.000 1.046 25 K HN 0.736 nan 8.250 nan 0.000 0.474 26 L N 4.523 125.914 121.223 0.280 0.000 2.356 26 L HA 0.315 4.653 4.340 -0.003 0.000 0.277 26 L C -0.138 176.918 176.870 0.310 0.000 0.996 26 L CA -0.930 54.073 54.840 0.272 0.000 0.822 26 L CB 1.615 43.783 42.059 0.183 0.000 1.256 26 L HN 0.677 nan 8.230 nan 0.000 0.413 27 H N 3.741 122.886 119.070 0.125 0.000 2.463 27 H HA 0.491 5.044 4.556 -0.005 0.000 0.332 27 H C -1.628 173.674 175.328 -0.043 0.000 1.127 27 H CA -0.339 55.571 56.048 -0.229 0.000 1.238 27 H CB 1.742 31.333 29.762 -0.286 0.000 1.478 27 H HN 0.588 nan 8.280 nan 0.000 0.499 28 Y N 1.449 121.182 120.300 -0.945 0.000 2.638 28 Y HA 0.406 4.955 4.550 -0.001 0.000 0.335 28 Y C -1.558 173.859 175.900 -0.805 0.000 1.155 28 Y CA -1.169 56.571 58.100 -0.601 0.000 1.046 28 Y CB 1.158 39.457 38.460 -0.270 0.000 1.303 28 Y HN 0.516 nan 8.280 nan 0.000 0.460 29 H N 1.308 120.253 119.070 -0.208 0.000 2.466 29 H HA 0.390 4.946 4.556 -0.001 0.000 0.338 29 H C -1.311 174.020 175.328 0.005 0.000 1.091 29 H CA -0.782 55.159 56.048 -0.179 0.000 1.207 29 H CB 2.508 32.272 29.762 0.005 0.000 1.466 29 H HN 0.836 nan 8.280 nan 0.000 0.493 30 E N 1.959 122.197 120.200 0.063 0.000 2.199 30 E HA 0.645 4.993 4.350 -0.003 0.000 0.269 30 E C -1.566 175.090 176.600 0.094 0.000 0.899 30 E CA -0.884 55.569 56.400 0.089 0.000 0.772 30 E CB 1.610 31.388 29.700 0.129 0.000 1.155 30 E HN 0.763 nan 8.360 nan 0.000 0.408 31 A N 2.013 124.885 122.820 0.087 0.000 2.593 31 A HA 0.684 5.002 4.320 -0.003 0.000 0.290 31 A C 0.308 177.977 177.584 0.142 0.000 1.126 31 A CA -0.211 51.892 52.037 0.111 0.000 0.695 31 A CB 1.202 20.267 19.000 0.108 0.000 1.290 31 A HN 1.055 nan 8.150 nan 0.000 0.414 32 G N -0.691 108.180 108.800 0.120 0.000 2.198 32 G HA2 -0.036 3.923 3.960 -0.003 0.000 0.260 32 G HA3 -0.036 3.923 3.960 -0.003 0.000 0.260 32 G C 0.281 175.278 174.900 0.162 0.000 1.025 32 G CA 0.227 45.398 45.100 0.118 0.000 0.769 32 G HN 1.560 nan 8.290 nan 0.000 0.507 33 V N -0.346 119.659 119.914 0.151 0.000 2.763 33 V HA 0.446 4.564 4.120 -0.003 0.000 0.306 33 V C 1.937 178.015 176.094 -0.026 0.000 1.059 33 V CA 1.715 64.043 62.300 0.047 0.000 1.138 33 V CB 0.949 32.789 31.823 0.029 0.000 0.940 33 V HN 1.987 nan 8.190 nan 0.000 0.489 34 G N 3.681 112.421 108.800 -0.100 0.000 2.213 34 G HA2 -0.219 3.740 3.960 -0.003 0.000 0.236 34 G HA3 -0.219 3.740 3.960 -0.003 0.000 0.236 34 G C 0.204 175.078 174.900 -0.043 0.000 0.991 34 G CA -0.034 45.026 45.100 -0.067 0.000 0.629 34 G HN 0.619 nan 8.290 nan 0.000 0.517 35 N N 1.012 119.704 118.700 -0.013 0.000 2.529 35 N HA 0.351 5.089 4.740 -0.003 0.000 0.278 35 N C 0.783 176.307 175.510 0.024 0.000 1.146 35 N CA -0.147 52.912 53.050 0.015 0.000 0.980 35 N CB 1.398 39.916 38.487 0.052 0.000 1.124 35 N HN 0.113 nan 8.380 nan 0.000 0.458 36 D N 0.730 121.146 120.400 0.025 0.000 2.144 36 D HA -0.135 4.503 4.640 -0.003 0.000 0.200 36 D C 0.188 176.526 176.300 0.063 0.000 0.978 36 D CA 1.317 55.331 54.000 0.024 0.000 0.833 36 D CB 0.362 41.173 40.800 0.018 0.000 0.961 36 D HN 0.564 nan 8.370 nan 0.000 0.470 37 Q N 0.182 120.064 119.800 0.138 0.000 2.314 37 Q HA 0.272 4.611 4.340 -0.003 0.000 0.259 37 Q C -1.046 175.074 176.000 0.200 0.000 0.951 37 Q CA -0.406 55.496 55.803 0.165 0.000 0.909 37 Q CB 1.135 30.012 28.738 0.231 0.000 1.236 37 Q HN -0.088 nan 8.270 nan 0.000 0.444 38 T N 3.045 117.665 114.554 0.110 0.000 2.889 38 T HA 0.425 4.773 4.350 -0.003 0.000 0.291 38 T C -0.543 174.100 174.700 -0.095 0.000 0.995 38 T CA -0.530 61.611 62.100 0.068 0.000 1.092 38 T CB 0.907 69.806 68.868 0.053 0.000 0.954 38 T HN 0.496 nan 8.240 nan 0.000 0.506 39 V N 0.869 120.678 119.914 -0.176 0.000 2.638 39 V HA 0.769 4.888 4.120 -0.003 0.000 0.306 39 V C -0.513 175.432 176.094 -0.249 0.000 1.052 39 V CA -0.977 61.171 62.300 -0.254 0.000 0.885 39 V CB 1.597 33.185 31.823 -0.391 0.000 0.999 39 V HN 0.582 nan 8.190 nan 0.000 0.424 40 V N 5.891 125.675 119.914 -0.217 0.000 2.427 40 V HA 0.506 4.624 4.120 -0.003 0.000 0.286 40 V C 0.030 176.000 176.094 -0.207 0.000 1.034 40 V CA -0.447 61.729 62.300 -0.207 0.000 0.893 40 V CB 1.467 33.198 31.823 -0.153 0.000 0.982 40 V HN 0.808 nan 8.190 nan 0.000 0.452 41 L N 6.189 127.262 121.223 -0.250 0.000 2.313 41 L HA 0.609 4.947 4.340 -0.003 0.000 0.283 41 L C -0.795 175.987 176.870 -0.146 0.000 1.013 41 L CA -0.476 54.153 54.840 -0.352 0.000 0.816 41 L CB 1.475 43.045 42.059 -0.815 0.000 1.236 41 L HN 0.409 nan 8.230 nan 0.000 0.419 42 L N 3.287 124.501 121.223 -0.015 0.000 2.342 42 L HA 0.389 4.728 4.340 -0.003 0.000 0.276 42 L C -0.020 176.939 176.870 0.148 0.000 0.997 42 L CA -0.921 53.935 54.840 0.027 0.000 0.838 42 L CB 1.177 43.198 42.059 -0.064 0.000 1.224 42 L HN 0.658 nan 8.230 nan 0.000 0.416 43 H N 1.139 120.356 119.070 0.245 0.000 2.598 43 H HA 0.561 5.115 4.556 -0.003 0.000 0.371 43 H C 0.607 175.871 175.328 -0.107 0.000 1.468 43 H CA -0.188 55.888 56.048 0.047 0.000 1.454 43 H CB 0.381 30.124 29.762 -0.032 0.000 1.579 43 H HN 0.536 nan 8.280 nan 0.000 0.611 44 G N -1.788 107.001 108.800 -0.020 0.000 2.621 44 G HA2 0.364 4.322 3.960 -0.003 0.000 0.271 44 G HA3 0.364 4.322 3.960 -0.003 0.000 0.271 44 G C 0.735 175.654 174.900 0.031 0.000 1.236 44 G CA -0.624 44.466 45.100 -0.017 0.000 0.958 44 G HN 0.941 nan 8.290 nan 0.000 0.512 45 G N -1.039 107.806 108.800 0.075 0.000 3.434 45 G HA2 0.454 4.412 3.960 -0.003 0.000 0.258 45 G HA3 0.454 4.412 3.960 -0.003 0.000 0.258 45 G C 0.795 175.889 174.900 0.322 0.000 1.128 45 G CA 0.435 45.570 45.100 0.059 0.000 0.792 45 G HN 0.881 nan 8.290 nan 0.000 0.539 46 G N 1.157 110.185 108.800 0.379 0.000 2.559 46 G HA2 0.337 4.295 3.960 -0.003 0.000 0.235 46 G HA3 0.337 4.295 3.960 -0.003 0.000 0.235 46 G C -0.378 174.723 174.900 0.336 0.000 1.266 46 G CA -0.517 44.825 45.100 0.403 0.000 0.847 46 G HN 0.030 nan 8.290 nan 0.000 0.583 47 P HA -0.072 nan 4.420 nan 0.000 0.216 47 P C 1.348 178.705 177.300 0.095 0.000 1.150 47 P CA 1.723 64.871 63.100 0.080 0.000 0.837 47 P CB 0.215 31.929 31.700 0.023 0.000 0.786 48 G N -1.114 107.745 108.800 0.098 0.000 3.523 48 G HA2 0.445 4.403 3.960 -0.003 0.000 0.270 48 G HA3 0.445 4.403 3.960 -0.003 0.000 0.270 48 G C 0.379 175.336 174.900 0.094 0.000 1.134 48 G CA 0.107 45.255 45.100 0.078 0.000 0.825 48 G HN 0.461 nan 8.290 nan 0.000 0.534 49 A N -0.083 122.836 122.820 0.164 0.000 2.340 49 A HA 0.905 5.223 4.320 -0.003 0.000 0.268 49 A C 0.310 177.844 177.584 -0.083 0.000 1.100 49 A CA 0.359 52.423 52.037 0.046 0.000 0.803 49 A CB 1.078 20.128 19.000 0.083 0.000 1.043 49 A HN 1.245 nan 8.150 nan 0.000 0.488 50 A N 0.515 123.169 122.820 -0.276 0.000 2.588 50 A HA 0.645 4.963 4.320 -0.003 0.000 0.290 50 A C 0.908 178.287 177.584 -0.342 0.000 1.136 50 A CA 0.275 52.084 52.037 -0.380 0.000 0.681 50 A CB 0.040 19.020 19.000 -0.033 0.000 1.282 50 A HN 0.890 nan 8.150 nan 0.000 0.421 51 S N -0.585 115.054 115.700 -0.101 0.000 2.348 51 S HA -0.140 4.329 4.470 -0.003 0.000 0.221 51 S C 1.551 176.201 174.600 0.083 0.000 1.033 51 S CA 1.656 59.951 58.200 0.159 0.000 1.010 51 S CB -0.353 63.031 63.200 0.307 0.000 0.891 51 S HN 0.710 nan 8.310 nan 0.000 0.442 52 W N 2.696 123.885 121.300 -0.185 0.000 2.374 52 W HA -0.185 4.475 4.660 0.002 0.000 0.288 52 W C 2.312 178.770 176.519 -0.102 0.000 1.218 52 W CA 1.972 59.167 57.345 -0.249 0.000 1.245 52 W CB -0.577 28.727 29.460 -0.260 0.000 1.126 52 W HN 0.488 nan 8.180 nan 0.000 0.545 53 T N -2.459 112.087 114.554 -0.013 0.000 2.809 53 T HA -0.150 4.198 4.350 -0.003 0.000 0.260 53 T C 1.720 176.201 174.700 -0.364 0.000 1.039 53 T CA 1.149 63.154 62.100 -0.158 0.000 1.141 53 T CB -0.992 67.814 68.868 -0.104 0.000 0.869 53 T HN 0.130 nan 8.240 nan 0.000 0.437 54 N N 0.576 119.021 118.700 -0.425 0.000 2.094 54 N HA -0.068 4.670 4.740 -0.003 0.000 0.191 54 N C 0.085 175.110 175.510 -0.808 0.000 1.023 54 N CA 1.228 53.847 53.050 -0.718 0.000 0.857 54 N CB -0.138 37.874 38.487 -0.790 0.000 1.013 54 N HN 0.376 nan 8.380 nan 0.000 0.426 55 F N -0.129 119.620 119.950 -0.335 0.000 2.850 55 F HA 0.315 4.840 4.527 -0.003 0.000 0.306 55 F C 1.644 177.186 175.800 -0.429 0.000 1.162 55 F CA -0.354 57.457 58.000 -0.315 0.000 1.327 55 F CB 0.532 39.400 39.000 -0.221 0.000 0.953 55 F HN -0.167 nan 8.300 nan 0.000 0.507 56 S N 0.099 115.559 115.700 -0.400 0.000 2.402 56 S HA -0.103 4.365 4.470 -0.003 0.000 0.229 56 S C 2.049 176.454 174.600 -0.325 0.000 1.021 56 S CA 1.160 59.054 58.200 -0.511 0.000 0.974 56 S CB -0.045 62.866 63.200 -0.482 0.000 0.800 56 S HN 0.385 nan 8.310 nan 0.000 0.484 57 R N 0.881 121.221 120.500 -0.266 0.000 2.319 57 R HA 0.191 4.530 4.340 -0.003 0.000 0.204 57 R C 0.819 177.111 176.300 -0.014 0.000 0.954 57 R CA 0.602 56.548 56.100 -0.257 0.000 1.066 57 R CB -0.018 30.001 30.300 -0.468 0.000 0.991 57 R HN 0.454 nan 8.270 nan 0.000 0.486 58 N N -1.098 117.613 118.700 0.019 0.000 2.559 58 N HA 0.140 4.878 4.740 -0.003 0.000 0.247 58 N C 1.129 176.678 175.510 0.064 0.000 1.063 58 N CA -0.250 52.894 53.050 0.156 0.000 0.876 58 N CB 0.172 38.867 38.487 0.346 0.000 1.608 58 N HN -0.092 nan 8.380 nan 0.000 0.467 59 I N 1.786 122.332 120.570 -0.041 0.000 2.151 59 I HA -0.302 3.866 4.170 -0.003 0.000 0.243 59 I C 2.353 178.455 176.117 -0.025 0.000 1.080 59 I CA 1.528 62.782 61.300 -0.078 0.000 1.339 59 I CB -0.271 37.615 38.000 -0.190 0.000 1.039 59 I HN 0.240 nan 8.210 nan 0.000 0.409 60 A N -0.015 122.780 122.820 -0.042 0.000 1.969 60 A HA -0.114 4.204 4.320 -0.003 0.000 0.218 60 A C 2.384 179.977 177.584 0.015 0.000 1.169 60 A CA 1.522 53.559 52.037 -0.000 0.000 0.635 60 A CB -0.733 18.264 19.000 -0.006 0.000 0.810 60 A HN 0.268 nan 8.150 nan 0.000 0.445 61 V N -0.035 119.905 119.914 0.043 0.000 2.323 61 V HA -0.190 3.929 4.120 -0.003 0.000 0.244 61 V C 2.470 178.623 176.094 0.098 0.000 1.041 61 V CA 1.743 64.086 62.300 0.072 0.000 1.025 61 V CB -0.715 31.187 31.823 0.132 0.000 0.656 61 V HN 0.562 nan 8.190 nan 0.000 0.451 62 L N 0.350 121.657 121.223 0.141 0.000 2.201 62 L HA -0.077 4.261 4.340 -0.003 0.000 0.212 62 L C 2.546 179.527 176.870 0.186 0.000 1.105 62 L CA 1.202 56.192 54.840 0.250 0.000 0.775 62 L CB -0.678 41.520 42.059 0.231 0.000 0.913 62 L HN 0.353 nan 8.230 nan 0.000 0.440 63 A N 0.006 122.872 122.820 0.076 0.000 2.119 63 A HA -0.116 4.202 4.320 -0.003 0.000 0.217 63 A C 2.312 179.860 177.584 -0.059 0.000 1.153 63 A CA 0.798 52.860 52.037 0.041 0.000 0.692 63 A CB -0.360 18.665 19.000 0.042 0.000 0.799 63 A HN 0.331 nan 8.150 nan 0.000 0.458 64 R N -1.412 118.981 120.500 -0.180 0.000 2.148 64 R HA -0.076 4.262 4.340 -0.003 0.000 0.227 64 R C 1.386 177.365 176.300 -0.535 0.000 1.103 64 R CA 1.661 57.535 56.100 -0.378 0.000 0.983 64 R CB -0.227 29.745 30.300 -0.546 0.000 0.874 64 R HN 0.783 nan 8.270 nan 0.000 0.451 65 H N -2.530 116.383 119.070 -0.262 0.000 2.695 65 H HA 0.214 4.768 4.556 -0.003 0.000 0.267 65 H C -0.297 174.618 175.328 -0.687 0.000 0.973 65 H CA -0.016 55.677 56.048 -0.591 0.000 1.223 65 H CB 0.580 29.757 29.762 -0.974 0.000 1.442 65 H HN -0.077 nan 8.280 nan 0.000 0.478 66 F N -0.597 119.411 119.950 0.096 0.000 2.631 66 F HA 0.232 4.756 4.527 -0.004 0.000 0.328 66 F C 0.102 175.949 175.800 0.078 0.000 1.067 66 F CA -1.272 56.769 58.000 0.068 0.000 0.969 66 F CB 1.043 40.062 39.000 0.033 0.000 1.332 66 F HN 0.051 nan 8.300 nan 0.000 0.490 67 H N 1.857 121.043 119.070 0.193 0.000 2.820 67 H HA 0.496 5.049 4.556 -0.004 0.000 0.278 67 H C -1.396 173.963 175.328 0.053 0.000 1.142 67 H CA -0.330 55.767 56.048 0.081 0.000 1.346 67 H CB 0.536 30.318 29.762 0.034 0.000 1.438 67 H HN 0.328 nan 8.280 nan 0.000 0.473 68 V N 7.903 127.725 119.914 -0.153 0.000 2.432 68 V HA 0.148 4.266 4.120 -0.003 0.000 0.275 68 V C 0.314 176.233 176.094 -0.293 0.000 1.043 68 V CA -0.538 61.648 62.300 -0.190 0.000 0.925 68 V CB 1.273 33.058 31.823 -0.063 0.000 0.985 68 V HN 0.651 nan 8.190 nan 0.000 0.466 69 L N 5.058 126.097 121.223 -0.307 0.000 2.324 69 L HA 0.672 5.010 4.340 -0.003 0.000 0.274 69 L C 0.298 177.077 176.870 -0.152 0.000 1.012 69 L CA -0.415 54.286 54.840 -0.231 0.000 0.859 69 L CB 1.449 43.291 42.059 -0.362 0.000 1.224 69 L HN 0.704 nan 8.230 nan 0.000 0.429 70 A N 4.279 127.081 122.820 -0.029 0.000 2.294 70 A HA 0.641 4.959 4.320 -0.003 0.000 0.316 70 A C -0.261 177.405 177.584 0.136 0.000 1.359 70 A CA -0.396 51.642 52.037 0.001 0.000 0.956 70 A CB 0.584 19.594 19.000 0.016 0.000 1.155 70 A HN 0.396 nan 8.150 nan 0.000 0.544 71 V N 3.188 123.162 119.914 0.101 0.000 2.439 71 V HA 0.186 4.304 4.120 -0.003 0.000 0.282 71 V C -0.342 175.921 176.094 0.281 0.000 1.039 71 V CA -0.718 61.668 62.300 0.144 0.000 0.913 71 V CB 1.452 33.282 31.823 0.012 0.000 0.983 71 V HN 0.790 nan 8.190 nan 0.000 0.460 72 D N 3.959 124.555 120.400 0.326 0.000 2.339 72 D HA 0.228 4.866 4.640 -0.003 0.000 0.256 72 D C 0.306 176.848 176.300 0.403 0.000 1.214 72 D CA 0.227 54.496 54.000 0.448 0.000 0.877 72 D CB 0.743 41.789 40.800 0.411 0.000 1.111 72 D HN 0.548 nan 8.370 nan 0.000 0.478 73 Q N 2.609 122.696 119.800 0.478 0.000 2.394 73 Q HA 0.224 4.562 4.340 -0.003 0.000 0.248 73 Q C -2.079 174.185 176.000 0.439 0.000 0.992 73 Q CA -1.537 54.435 55.803 0.281 0.000 0.888 73 Q CB 0.420 29.226 28.738 0.113 0.000 1.257 73 Q HN 0.165 nan 8.270 nan 0.000 0.462 74 P HA -0.075 nan 4.420 nan 0.000 0.262 74 P C 0.282 177.958 177.300 0.627 0.000 1.182 74 P CA 1.220 64.511 63.100 0.318 0.000 0.761 74 P CB 0.331 32.006 31.700 -0.041 0.000 0.795 75 G N 1.066 110.151 108.800 0.474 0.000 2.176 75 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.232 75 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.232 75 G C -0.437 174.450 174.900 -0.022 0.000 0.986 75 G CA -0.382 44.893 45.100 0.291 0.000 0.643 75 G HN 0.450 nan 8.290 nan 0.000 0.522 76 Y N -0.754 119.712 120.300 0.277 0.000 2.605 76 Y HA 0.585 5.133 4.550 -0.004 0.000 0.343 76 Y C 1.334 177.317 175.900 0.139 0.000 1.036 76 Y CA 0.195 58.419 58.100 0.207 0.000 1.065 76 Y CB 1.281 39.929 38.460 0.313 0.000 1.288 76 Y HN 1.121 nan 8.280 nan 0.000 0.481 77 G N 0.825 109.728 108.800 0.171 0.000 2.660 77 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.321 77 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.321 77 G C 0.376 175.187 174.900 -0.149 0.000 1.246 77 G CA 0.827 45.916 45.100 -0.017 0.000 1.000 77 G HN 0.794 nan 8.290 nan 0.000 0.550 78 H N 1.057 120.232 119.070 0.175 0.000 2.528 78 H HA 0.493 5.049 4.556 -0.000 0.000 0.282 78 H C 0.913 176.401 175.328 0.266 0.000 1.097 78 H CA 0.555 56.675 56.048 0.119 0.000 1.121 78 H CB 0.099 29.756 29.762 -0.176 0.000 1.590 78 H HN 0.277 nan 8.280 nan 0.000 0.553 79 S N 0.823 116.740 115.700 0.361 0.000 2.632 79 S HA 0.071 4.539 4.470 -0.003 0.000 0.271 79 S C 0.180 174.954 174.600 0.289 0.000 1.260 79 S CA -0.667 57.741 58.200 0.347 0.000 1.010 79 S CB 1.245 64.641 63.200 0.326 0.000 0.965 79 S HN 0.223 nan 8.310 nan 0.000 0.534 80 D N 1.912 122.468 120.400 0.260 0.000 2.506 80 D HA 0.058 4.696 4.640 -0.003 0.000 0.234 80 D C -0.169 176.275 176.300 0.241 0.000 1.143 80 D CA 0.789 54.923 54.000 0.224 0.000 0.871 80 D CB 0.336 41.261 40.800 0.208 0.000 1.190 80 D HN 0.302 nan 8.370 nan 0.000 0.459 81 K N 3.213 123.732 120.400 0.198 0.000 2.499 81 K HA 0.270 4.589 4.320 -0.003 0.000 0.215 81 K C 0.072 176.776 176.600 0.173 0.000 1.041 81 K CA -0.533 55.869 56.287 0.192 0.000 1.031 81 K CB 1.427 33.998 32.500 0.119 0.000 1.479 81 K HN 0.130 nan 8.250 nan 0.000 0.518 82 R N 0.430 121.068 120.500 0.230 0.000 2.594 82 R HA 0.110 4.448 4.340 -0.003 0.000 0.272 82 R C 1.046 177.401 176.300 0.092 0.000 1.074 82 R CA 0.016 56.211 56.100 0.159 0.000 1.105 82 R CB 0.673 31.081 30.300 0.179 0.000 1.008 82 R HN 0.595 nan 8.270 nan 0.000 0.472 83 A N 1.831 124.665 122.820 0.024 0.000 2.208 83 A HA -0.008 4.310 4.320 -0.003 0.000 0.209 83 A C 0.414 177.932 177.584 -0.110 0.000 1.161 83 A CA 0.693 52.713 52.037 -0.028 0.000 0.782 83 A CB 0.047 19.035 19.000 -0.019 0.000 0.816 83 A HN 0.745 nan 8.150 nan 0.000 0.477 84 E N -0.643 119.466 120.200 -0.151 0.000 2.354 84 E HA 0.482 4.830 4.350 -0.003 0.000 0.283 84 E C -1.688 174.738 176.600 -0.290 0.000 0.938 84 E CA -0.634 55.622 56.400 -0.239 0.000 0.777 84 E CB 1.229 30.857 29.700 -0.119 0.000 1.222 84 E HN 0.642 nan 8.360 nan 0.000 0.423 85 H N 0.376 119.322 119.070 -0.207 0.000 2.969 85 H HA 0.514 5.068 4.556 -0.003 0.000 0.304 85 H C -0.246 174.967 175.328 -0.191 0.000 1.400 85 H CA -0.518 55.287 56.048 -0.405 0.000 1.182 85 H CB 0.279 29.409 29.762 -1.054 0.000 1.865 85 H HN 0.554 nan 8.280 nan 0.000 0.512 86 G N -0.329 108.514 108.800 0.072 0.000 2.516 86 G HA2 0.223 4.181 3.960 -0.003 0.000 0.276 86 G HA3 0.223 4.181 3.960 -0.003 0.000 0.276 86 G C -0.486 174.527 174.900 0.189 0.000 1.390 86 G CA -0.702 44.462 45.100 0.106 0.000 1.050 86 G HN 0.773 nan 8.290 nan 0.000 0.519 87 Q N -0.513 119.338 119.800 0.086 0.000 2.398 87 Q HA -0.124 4.214 4.340 -0.003 0.000 0.329 87 Q C 0.987 177.010 176.000 0.038 0.000 1.079 87 Q CA 0.056 55.869 55.803 0.016 0.000 1.041 87 Q CB 0.077 28.767 28.738 -0.080 0.000 1.084 87 Q HN 0.486 nan 8.270 nan 0.000 0.386 88 F N 5.792 125.701 119.950 -0.069 0.000 2.126 88 F HA -0.288 4.237 4.527 -0.004 0.000 0.299 88 F C 1.346 177.155 175.800 0.016 0.000 1.096 88 F CA 2.370 60.350 58.000 -0.034 0.000 1.255 88 F CB 0.102 39.178 39.000 0.128 0.000 0.997 88 F HN 0.707 nan 8.300 nan 0.000 0.479 89 N N -0.375 118.360 118.700 0.057 0.000 2.188 89 N HA -0.176 4.562 4.740 -0.003 0.000 0.184 89 N C 1.876 177.335 175.510 -0.085 0.000 1.018 89 N CA 1.092 54.149 53.050 0.011 0.000 0.858 89 N CB -0.268 38.272 38.487 0.088 0.000 0.989 89 N HN 0.231 nan 8.380 nan 0.000 0.426 90 R N -0.150 120.309 120.500 -0.069 0.000 2.092 90 R HA -0.166 4.173 4.340 -0.003 0.000 0.231 90 R C 2.073 178.361 176.300 -0.020 0.000 1.119 90 R CA 0.999 57.072 56.100 -0.046 0.000 0.970 90 R CB -0.311 29.961 30.300 -0.047 0.000 0.864 90 R HN 0.321 nan 8.270 nan 0.000 0.440 91 Y N 0.506 120.675 120.300 -0.218 0.000 2.133 91 Y HA -0.025 4.523 4.550 -0.003 0.000 0.287 91 Y C 2.047 177.772 175.900 -0.292 0.000 1.134 91 Y CA 1.381 59.332 58.100 -0.248 0.000 1.133 91 Y CB -0.746 37.495 38.460 -0.365 0.000 0.987 91 Y HN 0.139 nan 8.280 nan 0.000 0.502 92 A N 0.706 123.100 122.820 -0.710 0.000 1.972 92 A HA -0.046 4.272 4.320 -0.003 0.000 0.219 92 A C 2.418 179.814 177.584 -0.314 0.000 1.169 92 A CA 1.751 53.384 52.037 -0.673 0.000 0.635 92 A CB -1.423 17.173 19.000 -0.673 0.000 0.810 92 A HN 0.635 nan 8.150 nan 0.000 0.446 93 A N -0.449 122.285 122.820 -0.142 0.000 1.898 93 A HA -0.104 4.214 4.320 -0.003 0.000 0.216 93 A C 2.231 179.900 177.584 0.141 0.000 1.181 93 A CA 1.711 53.808 52.037 0.099 0.000 0.620 93 A CB -0.522 18.588 19.000 0.183 0.000 0.819 93 A HN 0.519 nan 8.150 nan 0.000 0.442 94 M N -0.544 119.091 119.600 0.058 0.000 2.117 94 M HA -0.176 4.303 4.480 -0.003 0.000 0.262 94 M C 2.504 178.761 176.300 -0.071 0.000 1.065 94 M CA 1.476 56.800 55.300 0.041 0.000 1.114 94 M CB -0.409 32.228 32.600 0.062 0.000 1.361 94 M HN 0.498 nan 8.290 nan 0.000 0.408 95 A N 0.007 122.731 122.820 -0.160 0.000 1.930 95 A HA -0.138 4.180 4.320 -0.003 0.000 0.217 95 A C 2.034 179.546 177.584 -0.119 0.000 1.175 95 A CA 1.198 53.140 52.037 -0.158 0.000 0.627 95 A CB -0.641 18.202 19.000 -0.261 0.000 0.815 95 A HN 0.414 nan 8.150 nan 0.000 0.443 96 L N -0.210 120.925 121.223 -0.147 0.000 2.109 96 L HA -0.054 4.284 4.340 -0.003 0.000 0.207 96 L C 2.231 179.001 176.870 -0.168 0.000 1.086 96 L CA 2.464 57.187 54.840 -0.196 0.000 0.760 96 L CB -0.582 41.218 42.059 -0.432 0.000 0.910 96 L HN 0.396 nan 8.230 nan 0.000 0.437 97 K N -0.247 120.063 120.400 -0.149 0.000 2.026 97 K HA -0.059 4.259 4.320 -0.003 0.000 0.208 97 K C 2.023 178.557 176.600 -0.111 0.000 1.048 97 K CA 1.732 57.862 56.287 -0.262 0.000 0.929 97 K CB -1.130 30.938 32.500 -0.719 0.000 0.713 97 K HN 0.298 nan 8.250 nan 0.000 0.439 98 G N 0.987 109.736 108.800 -0.085 0.000 2.440 98 G HA2 -0.252 3.707 3.960 -0.003 0.000 0.218 98 G HA3 -0.252 3.707 3.960 -0.003 0.000 0.218 98 G C 1.459 176.370 174.900 0.018 0.000 1.154 98 G CA 1.077 46.161 45.100 -0.027 0.000 0.767 98 G HN 0.337 nan 8.290 nan 0.000 0.552 99 L N -0.416 120.826 121.223 0.032 0.000 2.056 99 L HA 0.208 4.546 4.340 -0.003 0.000 0.207 99 L C 2.609 179.531 176.870 0.087 0.000 1.078 99 L CA 1.388 56.248 54.840 0.033 0.000 0.749 99 L CB -0.582 41.465 42.059 -0.019 0.000 0.901 99 L HN 0.272 nan 8.230 nan 0.000 0.433 100 F N -0.071 119.811 119.950 -0.114 0.000 2.095 100 F HA -0.291 4.235 4.527 -0.002 0.000 0.298 100 F C 2.317 178.084 175.800 -0.056 0.000 1.104 100 F CA 1.350 59.302 58.000 -0.080 0.000 1.232 100 F CB -0.286 38.704 39.000 -0.017 0.000 0.987 100 F HN 0.186 nan 8.300 nan 0.000 0.475 101 D N -0.332 120.156 120.400 0.147 0.000 2.117 101 D HA -0.225 4.413 4.640 -0.003 0.000 0.197 101 D C 2.033 178.350 176.300 0.029 0.000 0.987 101 D CA 1.150 55.186 54.000 0.060 0.000 0.829 101 D CB -0.533 40.281 40.800 0.024 0.000 0.961 101 D HN 0.368 nan 8.370 nan 0.000 0.460 102 Q N -0.198 119.616 119.800 0.024 0.000 2.187 102 Q HA 0.010 4.348 4.340 -0.003 0.000 0.199 102 Q C 1.929 177.930 176.000 0.002 0.000 0.957 102 Q CA 0.446 56.259 55.803 0.016 0.000 0.857 102 Q CB 0.160 28.913 28.738 0.025 0.000 0.929 102 Q HN 0.267 nan 8.270 nan 0.000 0.453 103 L N -0.941 120.267 121.223 -0.026 0.000 2.592 103 L HA 0.235 4.573 4.340 -0.003 0.000 0.227 103 L C 0.963 177.802 176.870 -0.051 0.000 1.127 103 L CA 0.396 55.208 54.840 -0.047 0.000 0.884 103 L CB 0.311 42.307 42.059 -0.106 0.000 1.065 103 L HN 0.395 nan 8.230 nan 0.000 0.457 104 G N 1.096 109.872 108.800 -0.040 0.000 2.212 104 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.255 104 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.255 104 G C -0.059 174.806 174.900 -0.060 0.000 1.062 104 G CA -0.244 44.836 45.100 -0.033 0.000 0.815 104 G HN 0.206 nan 8.290 nan 0.000 0.497 105 L N -0.297 120.862 121.223 -0.107 0.000 2.357 105 L HA 0.675 5.013 4.340 -0.003 0.000 0.273 105 L C 1.616 178.462 176.870 -0.040 0.000 1.080 105 L CA -0.169 54.564 54.840 -0.179 0.000 0.803 105 L CB 1.260 42.990 42.059 -0.547 0.000 1.174 105 L HN 0.213 nan 8.230 nan 0.000 0.443 106 G N 1.624 110.416 108.800 -0.013 0.000 2.548 106 G HA2 0.135 4.093 3.960 -0.003 0.000 0.221 106 G HA3 0.135 4.093 3.960 -0.003 0.000 0.221 106 G C 0.048 175.037 174.900 0.148 0.000 1.796 106 G CA -0.156 44.984 45.100 0.066 0.000 0.889 106 G HN 0.489 nan 8.290 nan 0.000 0.599 107 R N 0.162 120.724 120.500 0.104 0.000 2.337 107 R HA 0.559 4.897 4.340 -0.003 0.000 0.319 107 R C -1.610 174.752 176.300 0.104 0.000 0.954 107 R CA -0.180 56.006 56.100 0.143 0.000 0.840 107 R CB 1.439 31.791 30.300 0.087 0.000 1.164 107 R HN 0.161 nan 8.270 nan 0.000 0.472 108 V N 6.016 126.033 119.914 0.171 0.000 2.769 108 V HA 0.520 4.638 4.120 -0.003 0.000 0.312 108 V C -2.165 173.979 176.094 0.083 0.000 1.061 108 V CA -2.159 60.175 62.300 0.058 0.000 0.931 108 V CB 2.032 33.800 31.823 -0.092 0.000 1.010 108 V HN 0.746 nan 8.190 nan 0.000 0.433 109 P HA 0.413 nan 4.420 nan 0.000 0.274 109 P C -1.321 175.961 177.300 -0.030 0.000 1.231 109 P CA -0.195 62.892 63.100 -0.021 0.000 0.790 109 P CB 0.985 32.619 31.700 -0.110 0.000 0.951 110 L N 1.644 122.870 121.223 0.004 0.000 2.386 110 L HA 0.541 4.879 4.340 -0.003 0.000 0.271 110 L C -0.396 176.469 176.870 -0.008 0.000 0.993 110 L CA -1.129 53.700 54.840 -0.018 0.000 0.819 110 L CB 2.346 44.406 42.059 0.002 0.000 1.294 110 L HN 0.034 nan 8.230 nan 0.000 0.414 111 V N 1.561 121.451 119.914 -0.041 0.000 2.378 111 V HA 0.817 4.935 4.120 -0.003 0.000 0.288 111 V C 0.190 176.312 176.094 0.045 0.000 1.016 111 V CA -0.356 61.952 62.300 0.014 0.000 0.840 111 V CB 1.548 33.361 31.823 -0.016 0.000 0.994 111 V HN 0.894 nan 8.190 nan 0.000 0.431 112 G N 3.988 112.842 108.800 0.089 0.000 2.701 112 G HA2 0.577 4.535 3.960 -0.003 0.000 0.300 112 G HA3 0.577 4.535 3.960 -0.003 0.000 0.300 112 G C -1.221 173.715 174.900 0.059 0.000 1.410 112 G CA -0.714 44.439 45.100 0.087 0.000 1.014 112 G HN 0.653 nan 8.290 nan 0.000 0.509 113 N N 0.932 119.653 118.700 0.035 0.000 2.370 113 N HA 0.709 5.448 4.740 -0.003 0.000 0.303 113 N C 0.780 176.238 175.510 -0.085 0.000 1.103 113 N CA 0.411 53.406 53.050 -0.092 0.000 0.848 113 N CB 1.885 40.245 38.487 -0.212 0.000 1.235 113 N HN 1.565 nan 8.380 nan 0.000 0.496 114 A N 0.991 123.757 122.820 -0.090 0.000 5.391 114 A HA -0.349 3.969 4.320 -0.003 0.000 0.315 114 A C 1.275 178.910 177.584 0.085 0.000 1.874 114 A CA 1.496 53.572 52.037 0.064 0.000 0.714 114 A CB -1.808 17.293 19.000 0.167 0.000 1.335 114 A HN 0.961 nan 8.150 nan 0.000 0.382 115 L N 0.415 121.697 121.223 0.097 0.000 2.081 115 L HA 0.025 4.363 4.340 -0.003 0.000 0.212 115 L C 2.580 179.502 176.870 0.086 0.000 1.080 115 L CA 3.436 58.343 54.840 0.112 0.000 0.754 115 L CB -1.119 40.964 42.059 0.040 0.000 0.893 115 L HN 1.164 nan 8.230 nan 0.000 0.433 116 G N -1.518 107.273 108.800 -0.016 0.000 2.448 116 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.219 116 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.219 116 G C 1.494 176.405 174.900 0.018 0.000 1.127 116 G CA 0.555 45.630 45.100 -0.042 0.000 0.766 116 G HN 0.597 nan 8.290 nan 0.000 0.552 117 G N 0.753 109.575 108.800 0.035 0.000 2.408 117 G HA2 0.095 4.053 3.960 -0.003 0.000 0.217 117 G HA3 0.095 4.053 3.960 -0.003 0.000 0.217 117 G C 1.739 176.693 174.900 0.090 0.000 1.150 117 G CA 1.204 46.334 45.100 0.050 0.000 0.776 117 G HN 0.512 nan 8.290 nan 0.000 0.542 118 G N 0.173 109.049 108.800 0.127 0.000 2.422 118 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.218 118 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.218 118 G C 1.800 176.781 174.900 0.135 0.000 1.146 118 G CA 1.680 46.880 45.100 0.166 0.000 0.769 118 G HN 0.374 nan 8.290 nan 0.000 0.547 119 T N 1.432 116.057 114.554 0.118 0.000 2.812 119 T HA 0.106 4.454 4.350 -0.003 0.000 0.264 119 T C 2.844 177.587 174.700 0.071 0.000 1.042 119 T CA 1.291 63.435 62.100 0.074 0.000 1.140 119 T CB -0.310 68.575 68.868 0.028 0.000 0.870 119 T HN 0.358 nan 8.240 nan 0.000 0.445 120 A N 1.169 124.022 122.820 0.054 0.000 1.865 120 A HA -0.095 4.224 4.320 -0.003 0.000 0.217 120 A C 2.570 180.237 177.584 0.138 0.000 1.191 120 A CA 1.667 53.744 52.037 0.068 0.000 0.623 120 A CB -1.141 17.887 19.000 0.047 0.000 0.826 120 A HN 0.346 nan 8.150 nan 0.000 0.444 121 V N -0.090 119.891 119.914 0.112 0.000 2.295 121 V HA -0.248 3.870 4.120 -0.003 0.000 0.246 121 V C 2.664 178.801 176.094 0.071 0.000 1.049 121 V CA 2.409 64.768 62.300 0.098 0.000 1.024 121 V CB -0.841 31.041 31.823 0.099 0.000 0.648 121 V HN 0.631 nan 8.190 nan 0.000 0.447 122 R N -0.173 120.368 120.500 0.068 0.000 2.120 122 R HA -0.171 4.167 4.340 -0.003 0.000 0.234 122 R C 2.009 178.311 176.300 0.003 0.000 1.123 122 R CA 1.730 57.837 56.100 0.012 0.000 0.975 122 R CB -0.743 29.566 30.300 0.015 0.000 0.866 122 R HN 0.513 nan 8.270 nan 0.000 0.446 123 F N 0.090 120.009 119.950 -0.052 0.000 2.163 123 F HA 0.041 4.566 4.527 -0.003 0.000 0.297 123 F C 1.967 177.750 175.800 -0.027 0.000 1.094 123 F CA 1.415 59.408 58.000 -0.013 0.000 1.290 123 F CB -0.505 38.462 39.000 -0.056 0.000 1.017 123 F HN 0.096 nan 8.300 nan 0.000 0.483 124 A N 0.297 123.182 122.820 0.108 0.000 2.019 124 A HA -0.082 4.236 4.320 -0.003 0.000 0.219 124 A C 2.168 179.683 177.584 -0.116 0.000 1.164 124 A CA 1.686 53.731 52.037 0.014 0.000 0.644 124 A CB -0.949 18.106 19.000 0.091 0.000 0.805 124 A HN 0.525 nan 8.150 nan 0.000 0.449 125 L N -1.339 119.798 121.223 -0.144 0.000 2.168 125 L HA -0.010 4.328 4.340 -0.003 0.000 0.203 125 L C 1.741 178.426 176.870 -0.307 0.000 1.078 125 L CA 0.837 55.561 54.840 -0.192 0.000 0.780 125 L CB -0.348 41.614 42.059 -0.161 0.000 0.939 125 L HN 0.166 nan 8.230 nan 0.000 0.451 126 D N -0.667 119.464 120.400 -0.448 0.000 2.194 126 D HA -0.088 4.551 4.640 -0.003 0.000 0.204 126 D C -0.050 175.621 176.300 -1.048 0.000 0.964 126 D CA 1.273 54.817 54.000 -0.759 0.000 0.846 126 D CB 0.186 40.414 40.800 -0.953 0.000 0.962 126 D HN 0.252 nan 8.370 nan 0.000 0.490 127 Y N -1.219 118.809 120.300 -0.453 0.000 2.511 127 Y HA 0.298 4.847 4.550 -0.002 0.000 0.356 127 Y C -1.866 173.783 175.900 -0.418 0.000 1.002 127 Y CA -2.253 55.550 58.100 -0.496 0.000 1.127 127 Y CB 1.292 39.272 38.460 -0.800 0.000 1.137 127 Y HN -0.102 nan 8.280 nan 0.000 0.652 128 P HA -0.269 nan 4.420 nan 0.000 0.217 128 P C 1.507 178.770 177.300 -0.063 0.000 1.151 128 P CA 2.319 65.345 63.100 -0.122 0.000 0.849 128 P CB 0.428 32.063 31.700 -0.109 0.000 0.787 129 A N -0.848 121.944 122.820 -0.046 0.000 2.014 129 A HA -0.109 4.209 4.320 -0.003 0.000 0.218 129 A C 2.042 179.646 177.584 0.034 0.000 1.163 129 A CA 1.152 53.187 52.037 -0.004 0.000 0.652 129 A CB -0.742 18.259 19.000 0.000 0.000 0.808 129 A HN -0.014 nan 8.150 nan 0.000 0.449 130 R N -0.021 120.485 120.500 0.009 0.000 2.276 130 R HA 0.285 4.623 4.340 -0.003 0.000 0.203 130 R C 0.525 177.051 176.300 0.377 0.000 1.017 130 R CA 0.671 56.866 56.100 0.159 0.000 1.010 130 R CB -0.634 29.702 30.300 0.060 0.000 0.900 130 R HN 0.395 nan 8.270 nan 0.000 0.469 131 A N -0.216 122.761 122.820 0.261 0.000 2.303 131 A HA 0.726 5.044 4.320 -0.003 0.000 0.320 131 A C 0.559 178.242 177.584 0.164 0.000 1.192 131 A CA -0.334 51.884 52.037 0.301 0.000 0.821 131 A CB 1.061 20.248 19.000 0.312 0.000 1.188 131 A HN 0.279 nan 8.150 nan 0.000 0.492 132 G N 1.036 109.919 108.800 0.139 0.000 2.829 132 G HA2 0.428 4.386 3.960 -0.003 0.000 0.173 132 G HA3 0.428 4.386 3.960 -0.003 0.000 0.173 132 G C 0.126 175.064 174.900 0.063 0.000 1.476 132 G CA -0.876 44.266 45.100 0.069 0.000 1.072 132 G HN 0.838 nan 8.290 nan 0.000 0.577 133 R N -0.670 119.842 120.500 0.020 0.000 2.679 133 R HA 0.297 4.636 4.340 -0.003 0.000 0.268 133 R C -0.587 175.796 176.300 0.139 0.000 1.044 133 R CA 0.272 56.405 56.100 0.055 0.000 1.105 133 R CB 0.246 30.482 30.300 -0.107 0.000 0.989 133 R HN 0.199 nan 8.270 nan 0.000 0.447 134 L N 2.231 123.598 121.223 0.239 0.000 2.341 134 L HA 0.480 4.818 4.340 -0.003 0.000 0.278 134 L C -0.708 176.288 176.870 0.211 0.000 1.005 134 L CA -1.119 53.836 54.840 0.191 0.000 0.818 134 L CB 1.991 44.138 42.059 0.146 0.000 1.259 134 L HN 0.287 nan 8.230 nan 0.000 0.418 135 V N 4.866 124.858 119.914 0.130 0.000 2.384 135 V HA 0.469 4.587 4.120 -0.003 0.000 0.287 135 V C -0.149 175.991 176.094 0.077 0.000 1.020 135 V CA -0.350 61.983 62.300 0.055 0.000 0.850 135 V CB 1.747 33.605 31.823 0.060 0.000 0.987 135 V HN 0.510 nan 8.190 nan 0.000 0.436 136 L N 6.071 127.323 121.223 0.049 0.000 2.372 136 L HA 0.635 4.974 4.340 -0.003 0.000 0.274 136 L C -0.758 176.079 176.870 -0.054 0.000 0.988 136 L CA -0.555 54.298 54.840 0.021 0.000 0.833 136 L CB 1.832 43.911 42.059 0.033 0.000 1.236 136 L HN 0.534 nan 8.230 nan 0.000 0.410 137 M N 2.201 121.742 119.600 -0.099 0.000 2.129 137 M HA 0.432 4.911 4.480 -0.003 0.000 0.348 137 M C 0.952 176.984 176.300 -0.447 0.000 1.116 137 M CA -0.166 55.000 55.300 -0.223 0.000 1.022 137 M CB 1.502 34.003 32.600 -0.165 0.000 1.599 137 M HN 0.672 nan 8.290 nan 0.000 0.449 138 G N 3.566 111.837 108.800 -0.882 0.000 2.441 138 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.298 138 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.298 138 G C -2.462 172.139 174.900 -0.498 0.000 0.949 138 G CA -0.704 43.746 45.100 -1.083 0.000 1.072 138 G HN 0.464 nan 8.290 nan 0.000 0.512 139 P HA 0.331 nan 4.420 nan 0.000 0.271 139 P C 0.900 178.253 177.300 0.090 0.000 1.216 139 P CA 0.669 63.711 63.100 -0.096 0.000 0.776 139 P CB 1.014 32.694 31.700 -0.034 0.000 0.881 140 G N 0.568 109.458 108.800 0.150 0.000 2.557 140 G HA2 0.467 4.425 3.960 -0.003 0.000 0.292 140 G HA3 0.467 4.425 3.960 -0.003 0.000 0.292 140 G C 0.832 175.891 174.900 0.264 0.000 1.237 140 G CA -0.121 45.114 45.100 0.223 0.000 0.978 140 G HN 0.730 nan 8.290 nan 0.000 0.498 141 G N -0.347 108.652 108.800 0.331 0.000 4.754 141 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.222 141 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.222 141 G C 1.384 176.485 174.900 0.334 0.000 1.377 141 G CA 1.411 46.708 45.100 0.329 0.000 0.942 141 G HN 1.767 nan 8.290 nan 0.000 0.671 142 L N 1.888 123.288 121.223 0.294 0.000 2.599 142 L HA 0.541 4.879 4.340 -0.003 0.000 0.230 142 L C 1.265 178.361 176.870 0.377 0.000 1.141 142 L CA 0.841 55.872 54.840 0.318 0.000 0.877 142 L CB -1.006 41.202 42.059 0.248 0.000 1.009 142 L HN 0.981 nan 8.230 nan 0.000 0.447 143 S N 0.308 116.228 115.700 0.367 0.000 2.541 143 S HA 0.684 5.152 4.470 -0.003 0.000 0.283 143 S C -0.308 174.407 174.600 0.190 0.000 1.196 143 S CA -0.596 57.793 58.200 0.315 0.000 1.062 143 S CB 1.807 65.252 63.200 0.408 0.000 1.009 143 S HN 0.327 nan 8.310 nan 0.000 0.502 144 I N 1.882 122.441 120.570 -0.019 0.000 2.500 144 I HA 0.341 4.509 4.170 -0.003 0.000 0.286 144 I C -1.360 174.639 176.117 -0.197 0.000 1.063 144 I CA -0.790 60.361 61.300 -0.249 0.000 1.062 144 I CB 1.389 38.867 38.000 -0.869 0.000 1.223 144 I HN 0.604 nan 8.210 nan 0.000 0.435 145 N N 8.574 127.201 118.700 -0.122 0.000 2.549 145 N HA 0.168 4.906 4.740 -0.003 0.000 0.267 145 N C 1.079 176.489 175.510 -0.167 0.000 1.182 145 N CA 0.003 53.000 53.050 -0.088 0.000 1.019 145 N CB 0.963 39.441 38.487 -0.016 0.000 1.380 145 N HN 0.708 nan 8.380 nan 0.000 0.505 146 L N 0.022 121.091 121.223 -0.257 0.000 2.187 146 L HA -0.135 4.203 4.340 -0.003 0.000 0.213 146 L C 0.894 177.409 176.870 -0.591 0.000 1.100 146 L CA 1.398 55.953 54.840 -0.475 0.000 0.765 146 L CB -0.202 41.482 42.059 -0.626 0.000 0.904 146 L HN 0.349 nan 8.230 nan 0.000 0.437 147 F N -0.938 118.964 119.950 -0.081 0.000 2.619 147 F HA 0.319 4.844 4.527 -0.003 0.000 0.281 147 F C 1.461 177.233 175.800 -0.046 0.000 1.065 147 F CA -0.373 57.591 58.000 -0.061 0.000 1.304 147 F CB -0.211 38.752 39.000 -0.060 0.000 1.059 147 F HN -0.223 nan 8.300 nan 0.000 0.648 148 A N 2.026 124.915 122.820 0.115 0.000 2.409 148 A HA 0.463 4.781 4.320 -0.003 0.000 0.267 148 A C -2.338 175.263 177.584 0.029 0.000 1.127 148 A CA -1.237 50.839 52.037 0.065 0.000 0.795 148 A CB -0.636 18.396 19.000 0.052 0.000 1.061 148 A HN -0.071 nan 8.150 nan 0.000 0.502 149 P HA 0.173 nan 4.420 nan 0.000 0.268 149 P C -0.758 176.548 177.300 0.010 0.000 1.205 149 P CA 0.122 63.229 63.100 0.012 0.000 0.771 149 P CB 0.628 32.336 31.700 0.014 0.000 0.858 150 D N 2.644 123.048 120.400 0.006 0.000 2.185 150 D HA 0.330 4.968 4.640 -0.003 0.000 0.247 150 D C -1.935 174.371 176.300 0.010 0.000 1.027 150 D CA -1.048 52.958 54.000 0.009 0.000 0.861 150 D CB 0.656 41.463 40.800 0.012 0.000 1.202 150 D HN 0.262 nan 8.370 nan 0.000 0.453 151 P HA 0.147 nan 4.420 nan 0.000 0.275 151 P C 0.084 177.390 177.300 0.009 0.000 1.227 151 P CA -0.455 62.650 63.100 0.007 0.000 0.781 151 P CB 0.345 32.049 31.700 0.006 0.000 0.906 152 T N -1.995 112.564 114.554 0.008 0.000 2.701 152 T HA 0.014 4.362 4.350 -0.003 0.000 0.303 152 T C 1.186 175.890 174.700 0.007 0.000 1.030 152 T CA -0.287 61.817 62.100 0.008 0.000 1.010 152 T CB 0.687 69.557 68.868 0.004 0.000 1.007 152 T HN 0.582 nan 8.240 nan 0.000 0.532 153 E N 0.865 121.066 120.200 0.003 0.000 2.058 153 E HA -0.137 4.212 4.350 -0.003 0.000 0.194 153 E C 2.313 178.921 176.600 0.013 0.000 0.997 153 E CA 1.480 57.883 56.400 0.004 0.000 0.801 153 E CB -1.036 28.658 29.700 -0.009 0.000 0.746 153 E HN 0.890 nan 8.360 nan 0.000 0.450 154 G N 0.408 109.199 108.800 -0.015 0.000 2.440 154 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.218 154 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.218 154 G C 1.664 176.628 174.900 0.107 0.000 1.154 154 G CA 1.017 46.113 45.100 -0.006 0.000 0.767 154 G HN 0.258 nan 8.290 nan 0.000 0.552 155 V N 0.605 120.547 119.914 0.047 0.000 2.358 155 V HA -0.139 3.979 4.120 -0.003 0.000 0.246 155 V C 2.800 178.927 176.094 0.055 0.000 1.047 155 V CA 2.050 64.378 62.300 0.046 0.000 1.035 155 V CB -0.347 31.475 31.823 -0.003 0.000 0.658 155 V HN 0.338 nan 8.190 nan 0.000 0.452 156 K N -0.133 120.297 120.400 0.050 0.000 2.057 156 K HA -0.144 4.174 4.320 -0.003 0.000 0.207 156 K C 2.361 179.007 176.600 0.076 0.000 1.049 156 K CA 1.344 57.660 56.287 0.048 0.000 0.931 156 K CB -0.241 32.280 32.500 0.035 0.000 0.714 156 K HN 0.400 nan 8.250 nan 0.000 0.440 157 R N 0.582 121.155 120.500 0.122 0.000 2.148 157 R HA -0.102 4.237 4.340 -0.003 0.000 0.227 157 R C 2.312 178.720 176.300 0.179 0.000 1.103 157 R CA 0.678 56.885 56.100 0.178 0.000 0.983 157 R CB -0.325 30.111 30.300 0.227 0.000 0.874 157 R HN 0.120 nan 8.270 nan 0.000 0.451 158 L N 0.808 122.101 121.223 0.118 0.000 2.027 158 L HA -0.078 4.260 4.340 -0.003 0.000 0.206 158 L C 1.937 178.790 176.870 -0.027 0.000 1.074 158 L CA 1.819 56.556 54.840 -0.172 0.000 0.745 158 L CB -0.597 41.349 42.059 -0.187 0.000 0.898 158 L HN -0.058 nan 8.230 nan 0.000 0.433 159 S N -0.307 115.399 115.700 0.011 0.000 2.383 159 S HA -0.259 4.209 4.470 -0.003 0.000 0.229 159 S C 1.958 176.572 174.600 0.025 0.000 1.030 159 S CA 1.735 59.943 58.200 0.013 0.000 1.002 159 S CB -0.361 62.846 63.200 0.012 0.000 0.829 159 S HN 0.500 nan 8.310 nan 0.000 0.467 160 K N 0.401 120.832 120.400 0.052 0.000 2.057 160 K HA -0.082 4.236 4.320 -0.003 0.000 0.206 160 K C 1.900 178.543 176.600 0.070 0.000 1.050 160 K CA 1.156 57.477 56.287 0.056 0.000 0.935 160 K CB -0.294 32.250 32.500 0.073 0.000 0.715 160 K HN 0.320 nan 8.250 nan 0.000 0.439 161 F N 1.442 121.373 119.950 -0.031 0.000 2.134 161 F HA -0.175 4.350 4.527 -0.003 0.000 0.299 161 F C 1.969 177.750 175.800 -0.032 0.000 1.097 161 F CA 1.712 59.696 58.000 -0.027 0.000 1.264 161 F CB -0.349 38.607 39.000 -0.074 0.000 1.001 161 F HN -0.008 nan 8.300 nan 0.000 0.479 162 S N -0.131 115.520 115.700 -0.082 0.000 2.383 162 S HA -0.171 4.297 4.470 -0.003 0.000 0.229 162 S C 2.159 176.644 174.600 -0.192 0.000 1.030 162 S CA 1.415 59.515 58.200 -0.167 0.000 1.002 162 S CB -0.644 62.529 63.200 -0.045 0.000 0.829 162 S HN 0.278 nan 8.310 nan 0.000 0.467 163 V N 0.596 120.437 119.914 -0.122 0.000 2.488 163 V HA 0.160 4.278 4.120 -0.003 0.000 0.246 163 V C 0.985 177.006 176.094 -0.122 0.000 1.046 163 V CA 1.293 63.536 62.300 -0.095 0.000 1.053 163 V CB -0.414 31.381 31.823 -0.047 0.000 0.679 163 V HN 0.487 nan 8.190 nan 0.000 0.458 164 A N 0.519 123.247 122.820 -0.153 0.000 2.943 164 A HA 0.615 4.933 4.320 -0.003 0.000 0.327 164 A C -2.816 174.636 177.584 -0.221 0.000 1.141 164 A CA -1.075 50.882 52.037 -0.133 0.000 0.773 164 A CB 0.559 19.532 19.000 -0.046 0.000 1.143 164 A HN 0.211 nan 8.150 nan 0.000 0.463 165 P HA 0.137 nan 4.420 nan 0.000 0.241 165 P C 0.301 177.657 177.300 0.093 0.000 1.760 165 P CA 0.533 63.199 63.100 -0.725 0.000 1.081 165 P CB -0.147 31.133 31.700 -0.701 0.000 1.975 166 T N -2.328 112.378 114.554 0.253 0.000 2.943 166 T HA 0.345 4.693 4.350 -0.003 0.000 0.284 166 T C 1.292 176.028 174.700 0.059 0.000 1.015 166 T CA -1.019 61.221 62.100 0.234 0.000 1.042 166 T CB 1.805 70.718 68.868 0.074 0.000 1.055 166 T HN 0.042 nan 8.240 nan 0.000 0.500 167 R N 0.376 120.493 120.500 -0.638 0.000 2.105 167 R HA -0.151 4.187 4.340 -0.003 0.000 0.239 167 R C 2.143 178.293 176.300 -0.250 0.000 1.135 167 R CA 1.878 57.488 56.100 -0.816 0.000 0.967 167 R CB -0.239 29.558 30.300 -0.839 0.000 0.861 167 R HN 0.918 nan 8.270 nan 0.000 0.442 168 E N -0.101 120.023 120.200 -0.127 0.000 2.051 168 E HA -0.179 4.169 4.350 -0.003 0.000 0.192 168 E C 1.552 178.171 176.600 0.031 0.000 0.991 168 E CA 1.242 57.618 56.400 -0.040 0.000 0.799 168 E CB 0.044 29.730 29.700 -0.022 0.000 0.748 168 E HN 0.370 nan 8.360 nan 0.000 0.449 169 N N 0.629 119.394 118.700 0.107 0.000 2.244 169 N HA -0.139 4.599 4.740 -0.003 0.000 0.183 169 N C 1.795 177.432 175.510 0.212 0.000 1.016 169 N CA 0.474 53.635 53.050 0.185 0.000 0.866 169 N CB -0.199 38.440 38.487 0.253 0.000 0.980 169 N HN 0.149 nan 8.380 nan 0.000 0.430 170 L N 1.674 123.006 121.223 0.181 0.000 2.072 170 L HA -0.056 4.282 4.340 -0.003 0.000 0.205 170 L C 2.242 179.149 176.870 0.062 0.000 1.079 170 L CA 1.625 56.457 54.840 -0.014 0.000 0.752 170 L CB -0.606 41.389 42.059 -0.107 0.000 0.906 170 L HN 0.137 nan 8.230 nan 0.000 0.436 171 E N -0.400 119.814 120.200 0.024 0.000 2.097 171 E HA -0.288 4.060 4.350 -0.003 0.000 0.196 171 E C 2.084 178.687 176.600 0.004 0.000 1.000 171 E CA 1.427 57.829 56.400 0.003 0.000 0.804 171 E CB -0.232 29.453 29.700 -0.026 0.000 0.740 171 E HN 0.602 nan 8.360 nan 0.000 0.454 172 A N 0.461 123.300 122.820 0.033 0.000 1.908 172 A HA -0.192 4.127 4.320 -0.003 0.000 0.218 172 A C 2.033 179.639 177.584 0.036 0.000 1.181 172 A CA 1.486 53.540 52.037 0.027 0.000 0.627 172 A CB -0.937 18.094 19.000 0.052 0.000 0.818 172 A HN 0.558 nan 8.150 nan 0.000 0.445 173 F N 0.563 120.480 119.950 -0.055 0.000 2.102 173 F HA -0.123 4.402 4.527 -0.003 0.000 0.298 173 F C 1.865 177.594 175.800 -0.119 0.000 1.105 173 F CA 1.750 59.707 58.000 -0.072 0.000 1.239 173 F CB -0.394 38.564 39.000 -0.070 0.000 0.991 173 F HN 0.133 nan 8.300 nan 0.000 0.474 174 L N 0.043 121.133 121.223 -0.221 0.000 2.083 174 L HA -0.212 4.127 4.340 -0.003 0.000 0.209 174 L C 2.715 179.309 176.870 -0.460 0.000 1.083 174 L CA 1.437 56.042 54.840 -0.391 0.000 0.752 174 L CB -0.692 41.307 42.059 -0.101 0.000 0.899 174 L HN 0.126 nan 8.230 nan 0.000 0.433 175 R N 0.203 120.532 120.500 -0.285 0.000 2.103 175 R HA -0.173 4.165 4.340 -0.003 0.000 0.242 175 R C 1.830 177.953 176.300 -0.295 0.000 1.142 175 R CA 1.972 57.928 56.100 -0.240 0.000 0.960 175 R CB -0.161 30.051 30.300 -0.146 0.000 0.858 175 R HN 0.407 nan 8.270 nan 0.000 0.439 176 V N -1.870 117.845 119.914 -0.333 0.000 3.620 176 V HA 0.095 4.213 4.120 -0.003 0.000 0.286 176 V C 1.406 177.247 176.094 -0.423 0.000 1.288 176 V CA 0.314 62.433 62.300 -0.302 0.000 1.178 176 V CB 0.400 32.095 31.823 -0.214 0.000 0.986 176 V HN 0.158 nan 8.190 nan 0.000 0.431 177 M N 1.381 120.596 119.600 -0.641 0.000 2.514 177 M HA 0.305 4.783 4.480 -0.003 0.000 0.258 177 M C 0.638 176.508 176.300 -0.716 0.000 1.119 177 M CA 0.792 55.580 55.300 -0.853 0.000 1.111 177 M CB 0.421 32.055 32.600 -1.610 0.000 1.390 177 M HN 0.564 nan 8.290 nan 0.000 0.475 178 V N -3.743 115.875 119.914 -0.494 0.000 3.040 178 V HA 0.357 4.475 4.120 -0.003 0.000 0.312 178 V C 0.535 176.580 176.094 -0.081 0.000 1.115 178 V CA -1.028 61.119 62.300 -0.255 0.000 0.998 178 V CB 1.625 33.301 31.823 -0.245 0.000 1.042 178 V HN 0.211 nan 8.190 nan 0.000 0.433 179 Y N 1.136 121.380 120.300 -0.094 0.000 2.206 179 Y HA 0.182 4.730 4.550 -0.003 0.000 0.292 179 Y C 1.352 177.221 175.900 -0.052 0.000 1.123 179 Y CA 1.725 59.792 58.100 -0.055 0.000 1.142 179 Y CB 0.201 38.653 38.460 -0.013 0.000 1.006 179 Y HN 0.843 nan 8.280 nan 0.000 0.518 180 D N 1.177 121.546 120.400 -0.052 0.000 2.453 180 D HA 0.059 4.697 4.640 -0.003 0.000 0.223 180 D C 0.444 176.675 176.300 -0.115 0.000 1.183 180 D CA 0.156 54.081 54.000 -0.125 0.000 0.933 180 D CB 0.421 41.224 40.800 0.005 0.000 1.038 180 D HN 0.314 nan 8.370 nan 0.000 0.513 181 K N 1.972 122.275 120.400 -0.163 0.000 2.442 181 K HA -0.081 4.237 4.320 -0.003 0.000 0.198 181 K C 1.041 177.587 176.600 -0.090 0.000 1.044 181 K CA 0.303 56.509 56.287 -0.135 0.000 0.948 181 K CB 0.222 32.637 32.500 -0.142 0.000 0.762 181 K HN 0.291 nan 8.250 nan 0.000 0.472 182 N N 1.045 119.702 118.700 -0.072 0.000 2.453 182 N HA -0.091 4.647 4.740 -0.003 0.000 0.183 182 N C 1.392 176.890 175.510 -0.020 0.000 1.041 182 N CA 0.753 53.778 53.050 -0.041 0.000 0.900 182 N CB -0.044 38.424 38.487 -0.032 0.000 0.961 182 N HN 0.212 nan 8.380 nan 0.000 0.443 183 L N 0.145 121.360 121.223 -0.014 0.000 2.376 183 L HA 0.006 4.344 4.340 -0.003 0.000 0.219 183 L C 0.208 177.095 176.870 0.028 0.000 1.133 183 L CA 0.393 55.247 54.840 0.023 0.000 0.816 183 L CB -0.063 42.030 42.059 0.057 0.000 0.933 183 L HN 0.022 nan 8.230 nan 0.000 0.449 184 I N 1.369 121.931 120.570 -0.014 0.000 2.227 184 I HA 0.050 4.218 4.170 -0.003 0.000 0.297 184 I C 0.880 176.995 176.117 -0.004 0.000 1.173 184 I CA 0.132 61.425 61.300 -0.012 0.000 1.356 184 I CB -0.939 37.022 38.000 -0.065 0.000 1.485 184 I HN 0.095 nan 8.210 nan 0.000 0.604 185 T N 3.127 117.691 114.554 0.016 0.000 2.874 185 T HA 0.376 4.724 4.350 -0.003 0.000 0.281 185 T C -1.595 173.113 174.700 0.013 0.000 0.994 185 T CA -1.617 60.489 62.100 0.011 0.000 1.015 185 T CB 1.386 70.264 68.868 0.016 0.000 1.028 185 T HN 0.150 nan 8.240 nan 0.000 0.523 186 P HA -0.070 nan 4.420 nan 0.000 0.216 186 P C 1.178 178.491 177.300 0.022 0.000 1.150 186 P CA 1.050 64.155 63.100 0.008 0.000 0.837 186 P CB 0.058 31.760 31.700 0.003 0.000 0.786 187 E N -0.879 119.336 120.200 0.025 0.000 2.072 187 E HA -0.134 4.215 4.350 -0.003 0.000 0.191 187 E C 1.861 178.488 176.600 0.045 0.000 0.985 187 E CA 0.678 57.097 56.400 0.033 0.000 0.801 187 E CB -1.087 28.629 29.700 0.026 0.000 0.750 187 E HN 0.120 nan 8.360 nan 0.000 0.452 188 L N 0.156 121.408 121.223 0.049 0.000 2.027 188 L HA -0.125 4.213 4.340 -0.003 0.000 0.206 188 L C 2.027 178.948 176.870 0.085 0.000 1.074 188 L CA 1.322 56.203 54.840 0.068 0.000 0.745 188 L CB -0.395 41.715 42.059 0.086 0.000 0.898 188 L HN 0.007 nan 8.230 nan 0.000 0.433 189 V N 0.215 120.170 119.914 0.070 0.000 2.282 189 V HA -0.332 3.786 4.120 -0.003 0.000 0.249 189 V C 2.322 178.481 176.094 0.110 0.000 1.057 189 V CA 2.137 64.480 62.300 0.071 0.000 1.032 189 V CB -0.891 30.945 31.823 0.022 0.000 0.645 189 V HN 0.480 nan 8.190 nan 0.000 0.447 190 D N -0.766 119.690 120.400 0.094 0.000 2.117 190 D HA -0.169 4.470 4.640 -0.003 0.000 0.198 190 D C 2.214 178.610 176.300 0.159 0.000 0.982 190 D CA 1.160 55.242 54.000 0.136 0.000 0.828 190 D CB -0.367 40.487 40.800 0.090 0.000 0.967 190 D HN 0.403 nan 8.370 nan 0.000 0.464 191 Q N 0.740 120.604 119.800 0.106 0.000 2.061 191 Q HA -0.158 4.180 4.340 -0.003 0.000 0.204 191 Q C 2.047 178.102 176.000 0.093 0.000 0.984 191 Q CA 1.138 56.992 55.803 0.084 0.000 0.846 191 Q CB 0.102 28.875 28.738 0.059 0.000 0.902 191 Q HN 0.133 nan 8.270 nan 0.000 0.421 192 R N -0.360 120.208 120.500 0.113 0.000 2.092 192 R HA -0.107 4.231 4.340 -0.003 0.000 0.231 192 R C 2.165 178.543 176.300 0.130 0.000 1.119 192 R CA 0.891 57.057 56.100 0.110 0.000 0.970 192 R CB -1.013 29.365 30.300 0.129 0.000 0.864 192 R HN 0.298 nan 8.270 nan 0.000 0.440 193 F N 1.567 121.533 119.950 0.027 0.000 2.134 193 F HA -0.111 4.414 4.527 -0.003 0.000 0.299 193 F C 2.214 178.062 175.800 0.079 0.000 1.097 193 F CA 1.181 59.214 58.000 0.055 0.000 1.264 193 F CB -0.360 38.682 39.000 0.070 0.000 1.001 193 F HN 0.023 nan 8.300 nan 0.000 0.479 194 A N 0.221 123.061 122.820 0.034 0.000 1.972 194 A HA -0.099 4.219 4.320 -0.003 0.000 0.219 194 A C 2.243 179.772 177.584 -0.091 0.000 1.169 194 A CA 1.719 53.718 52.037 -0.063 0.000 0.635 194 A CB -1.000 18.017 19.000 0.028 0.000 0.810 194 A HN 0.487 nan 8.150 nan 0.000 0.446 195 L N -1.393 119.804 121.223 -0.043 0.000 2.162 195 L HA -0.001 4.337 4.340 -0.003 0.000 0.205 195 L C 2.856 179.699 176.870 -0.045 0.000 1.086 195 L CA 0.845 55.663 54.840 -0.036 0.000 0.778 195 L CB -0.375 41.679 42.059 -0.009 0.000 0.928 195 L HN 0.373 nan 8.230 nan 0.000 0.446 196 A N -0.226 122.569 122.820 -0.042 0.000 2.119 196 A HA -0.070 4.248 4.320 -0.003 0.000 0.216 196 A C 2.227 179.849 177.584 0.063 0.000 1.152 196 A CA 1.274 53.331 52.037 0.034 0.000 0.708 196 A CB -0.270 18.745 19.000 0.026 0.000 0.805 196 A HN 0.451 nan 8.150 nan 0.000 0.460 197 S N -0.554 115.054 115.700 -0.155 0.000 2.539 197 S HA 0.104 4.572 4.470 -0.003 0.000 0.221 197 S C 0.918 175.413 174.600 -0.175 0.000 0.987 197 S CA 0.400 58.460 58.200 -0.233 0.000 0.929 197 S CB -1.048 61.761 63.200 -0.653 0.000 0.832 197 S HN 0.620 nan 8.310 nan 0.000 0.492 198 T N 0.169 114.650 114.554 -0.123 0.000 2.748 198 T HA 0.283 4.631 4.350 -0.003 0.000 0.304 198 T C -1.764 172.900 174.700 -0.059 0.000 1.041 198 T CA -0.895 61.157 62.100 -0.080 0.000 1.033 198 T CB 0.046 68.883 68.868 -0.050 0.000 0.995 198 T HN -0.090 nan 8.240 nan 0.000 0.536 199 P HA -0.053 nan 4.420 nan 0.000 0.215 199 P C 1.359 178.645 177.300 -0.023 0.000 1.157 199 P CA 1.141 64.221 63.100 -0.033 0.000 0.863 199 P CB -0.029 31.659 31.700 -0.021 0.000 0.787 200 E N -0.476 119.717 120.200 -0.011 0.000 2.058 200 E HA -0.149 4.199 4.350 -0.003 0.000 0.194 200 E C 2.102 178.693 176.600 -0.016 0.000 0.997 200 E CA 1.657 58.057 56.400 0.001 0.000 0.801 200 E CB -1.228 28.484 29.700 0.020 0.000 0.746 200 E HN 0.150 nan 8.360 nan 0.000 0.450 201 S N 0.330 116.011 115.700 -0.032 0.000 2.383 201 S HA -0.020 4.448 4.470 -0.003 0.000 0.227 201 S C 1.844 176.416 174.600 -0.046 0.000 1.026 201 S CA 0.631 58.799 58.200 -0.052 0.000 0.981 201 S CB -0.169 63.008 63.200 -0.038 0.000 0.818 201 S HN 0.159 nan 8.310 nan 0.000 0.472 202 L N 1.037 122.235 121.223 -0.043 0.000 2.046 202 L HA -0.127 4.211 4.340 -0.003 0.000 0.208 202 L C 2.635 179.479 176.870 -0.044 0.000 1.077 202 L CA 1.276 56.082 54.840 -0.056 0.000 0.747 202 L CB -1.421 40.591 42.059 -0.079 0.000 0.896 202 L HN 0.334 nan 8.230 nan 0.000 0.432 203 T N 0.204 114.738 114.554 -0.032 0.000 2.635 203 T HA -0.240 4.108 4.350 -0.003 0.000 0.267 203 T C 1.988 176.683 174.700 -0.009 0.000 1.040 203 T CA 1.668 63.757 62.100 -0.018 0.000 1.156 203 T CB -0.253 68.612 68.868 -0.004 0.000 0.863 203 T HN 0.474 nan 8.240 nan 0.000 0.430 204 A N 1.717 124.533 122.820 -0.007 0.000 1.858 204 A HA -0.164 4.154 4.320 -0.003 0.000 0.216 204 A C 2.653 180.238 177.584 0.002 0.000 1.190 204 A CA 2.709 54.753 52.037 0.012 0.000 0.617 204 A CB -1.528 17.434 19.000 -0.062 0.000 0.827 204 A HN 0.667 nan 8.150 nan 0.000 0.443 205 T N -1.148 113.379 114.554 -0.046 0.000 2.635 205 T HA -0.301 4.047 4.350 -0.003 0.000 0.267 205 T C 1.933 176.641 174.700 0.013 0.000 1.040 205 T CA 1.870 63.956 62.100 -0.024 0.000 1.156 205 T CB -0.477 68.384 68.868 -0.012 0.000 0.863 205 T HN 0.462 nan 8.240 nan 0.000 0.430 206 R N 2.764 123.262 120.500 -0.003 0.000 2.154 206 R HA -0.115 4.223 4.340 -0.003 0.000 0.236 206 R C 2.687 178.999 176.300 0.021 0.000 1.121 206 R CA 2.513 58.613 56.100 -0.001 0.000 0.915 206 R CB -1.445 28.842 30.300 -0.021 0.000 0.856 206 R HN 0.488 nan 8.270 nan 0.000 0.431 207 A N 0.745 123.563 122.820 -0.004 0.000 1.940 207 A HA -0.301 4.017 4.320 -0.003 0.000 0.221 207 A C 2.368 180.006 177.584 0.089 0.000 1.190 207 A CA 2.285 54.283 52.037 -0.065 0.000 0.647 207 A CB -0.812 18.069 19.000 -0.198 0.000 0.821 207 A HN 0.628 nan 8.150 nan 0.000 0.457 208 M N -0.514 119.224 119.600 0.230 0.000 2.077 208 M HA -0.090 4.388 4.480 -0.003 0.000 0.261 208 M C 2.190 178.704 176.300 0.356 0.000 1.070 208 M CA 2.169 57.687 55.300 0.363 0.000 1.125 208 M CB -1.312 31.374 32.600 0.144 0.000 1.339 208 M HN 0.394 nan 8.290 nan 0.000 0.409 209 G N 1.027 109.945 108.800 0.196 0.000 2.440 209 G HA2 -0.302 3.656 3.960 -0.003 0.000 0.218 209 G HA3 -0.302 3.656 3.960 -0.003 0.000 0.218 209 G C 1.500 176.536 174.900 0.226 0.000 1.154 209 G CA 1.503 46.697 45.100 0.157 0.000 0.767 209 G HN 0.689 nan 8.290 nan 0.000 0.552 210 K N 1.140 121.643 120.400 0.172 0.000 2.057 210 K HA -0.110 4.208 4.320 -0.003 0.000 0.207 210 K C 2.456 179.172 176.600 0.193 0.000 1.049 210 K CA 2.159 58.533 56.287 0.145 0.000 0.931 210 K CB -0.603 31.943 32.500 0.077 0.000 0.714 210 K HN 0.330 nan 8.250 nan 0.000 0.440 211 S N -0.138 115.706 115.700 0.239 0.000 2.465 211 S HA -0.122 4.346 4.470 -0.003 0.000 0.241 211 S C 1.669 176.411 174.600 0.236 0.000 1.000 211 S CA 0.609 58.953 58.200 0.239 0.000 0.964 211 S CB -0.749 62.653 63.200 0.338 0.000 0.763 211 S HN 0.394 nan 8.310 nan 0.000 0.512 212 F N 1.902 121.967 119.950 0.192 0.000 2.546 212 F HA 0.301 4.826 4.527 -0.003 0.000 0.298 212 F C 1.810 177.726 175.800 0.192 0.000 1.120 212 F CA 0.661 58.779 58.000 0.198 0.000 1.456 212 F CB 0.041 39.145 39.000 0.172 0.000 1.088 212 F HN 0.375 nan 8.300 nan 0.000 0.572 213 A N -0.406 122.577 122.820 0.271 0.000 3.129 213 A HA 0.596 4.914 4.320 -0.003 0.000 0.282 213 A C 0.768 178.443 177.584 0.152 0.000 0.948 213 A CA 0.086 52.231 52.037 0.180 0.000 1.027 213 A CB -0.856 18.211 19.000 0.110 0.000 1.123 213 A HN 0.266 nan 8.150 nan 0.000 0.485 214 G N -0.166 108.742 108.800 0.180 0.000 3.286 214 G HA2 0.457 4.415 3.960 -0.003 0.000 0.173 214 G HA3 0.457 4.415 3.960 -0.003 0.000 0.173 214 G C 1.017 176.027 174.900 0.183 0.000 1.704 214 G CA 0.581 45.765 45.100 0.139 0.000 1.041 214 G HN 0.882 nan 8.290 nan 0.000 0.561 215 A N -0.464 122.447 122.820 0.151 0.000 2.324 215 A HA 0.277 4.595 4.320 -0.003 0.000 0.220 215 A C 1.098 178.743 177.584 0.101 0.000 1.209 215 A CA 1.184 53.321 52.037 0.168 0.000 0.918 215 A CB 0.246 19.301 19.000 0.091 0.000 0.959 215 A HN 0.445 nan 8.150 nan 0.000 0.507 216 D N -0.203 120.227 120.400 0.049 0.000 2.587 216 D HA 0.074 4.712 4.640 -0.003 0.000 0.233 216 D C 0.894 177.123 176.300 -0.119 0.000 1.213 216 D CA -0.502 53.448 54.000 -0.083 0.000 0.827 216 D CB -1.134 39.633 40.800 -0.055 0.000 1.006 216 D HN 0.456 nan 8.370 nan 0.000 0.490 217 F N 0.470 120.416 119.950 -0.006 0.000 2.250 217 F HA -0.021 4.504 4.527 -0.003 0.000 0.301 217 F C 1.673 177.465 175.800 -0.014 0.000 1.077 217 F CA 0.684 58.686 58.000 0.003 0.000 1.348 217 F CB -0.534 38.497 39.000 0.052 0.000 1.040 217 F HN -0.067 nan 8.300 nan 0.000 0.509 218 E N 0.960 120.658 120.200 -0.836 0.000 2.209 218 E HA -0.186 4.162 4.350 -0.003 0.000 0.196 218 E C 2.407 178.851 176.600 -0.261 0.000 0.993 218 E CA 0.880 56.959 56.400 -0.535 0.000 0.819 218 E CB -0.314 29.021 29.700 -0.607 0.000 0.745 218 E HN 0.593 nan 8.360 nan 0.000 0.477 219 A N 0.684 123.372 122.820 -0.220 0.000 2.070 219 A HA -0.089 4.230 4.320 -0.003 0.000 0.220 219 A C 2.253 179.772 177.584 -0.109 0.000 1.159 219 A CA 1.523 53.465 52.037 -0.158 0.000 0.656 219 A CB -0.522 18.393 19.000 -0.140 0.000 0.800 219 A HN 0.343 nan 8.150 nan 0.000 0.453 220 G N -1.337 107.417 108.800 -0.078 0.000 2.683 220 G HA2 0.182 4.140 3.960 -0.003 0.000 0.213 220 G HA3 0.182 4.140 3.960 -0.003 0.000 0.213 220 G C 0.883 175.863 174.900 0.134 0.000 1.142 220 G CA 0.005 45.105 45.100 0.000 0.000 0.793 220 G HN 0.470 nan 8.290 nan 0.000 0.534 221 M N 1.542 121.165 119.600 0.039 0.000 3.690 221 M HA 0.328 4.807 4.480 -0.003 0.000 0.209 221 M C 1.226 177.321 176.300 -0.341 0.000 1.403 221 M CA -0.122 55.138 55.300 -0.066 0.000 1.621 221 M CB 0.378 32.886 32.600 -0.154 0.000 1.056 221 M HN 0.091 nan 8.290 nan 0.000 0.593 222 M N 0.269 119.838 119.600 -0.052 0.000 2.557 222 M HA -0.081 4.397 4.480 -0.003 0.000 0.259 222 M C 1.689 177.990 176.300 0.002 0.000 1.086 222 M CA 1.068 56.344 55.300 -0.040 0.000 1.096 222 M CB -0.270 32.370 32.600 0.066 0.000 1.424 222 M HN 0.733 nan 8.290 nan 0.000 0.488 223 W N 0.963 122.327 121.300 0.106 0.000 2.421 223 W HA -0.093 4.565 4.660 -0.003 0.000 0.270 223 W C 1.093 177.680 176.519 0.112 0.000 1.233 223 W CA 0.443 57.852 57.345 0.108 0.000 1.226 223 W CB -1.187 28.333 29.460 0.101 0.000 1.121 223 W HN 0.233 nan 8.180 nan 0.000 0.579 224 R N 0.978 121.199 120.500 -0.464 0.000 2.307 224 R HA 0.011 4.349 4.340 -0.003 0.000 0.199 224 R C 1.334 177.619 176.300 -0.025 0.000 1.000 224 R CA 1.059 56.949 56.100 -0.350 0.000 1.023 224 R CB 0.013 29.917 30.300 -0.659 0.000 0.908 224 R HN 0.377 nan 8.270 nan 0.000 0.473 225 E N -0.319 119.863 120.200 -0.029 0.000 2.474 225 E HA -0.034 4.314 4.350 -0.003 0.000 0.215 225 E C 1.580 178.096 176.600 -0.141 0.000 0.867 225 E CA 0.289 56.630 56.400 -0.098 0.000 1.135 225 E CB 0.631 30.236 29.700 -0.157 0.000 1.147 225 E HN 0.122 nan 8.360 nan 0.000 0.534 226 V N 0.826 120.750 119.914 0.017 0.000 3.026 226 V HA -0.254 3.864 4.120 -0.003 0.000 0.265 226 V C 2.228 178.345 176.094 0.039 0.000 1.121 226 V CA 1.496 63.813 62.300 0.030 0.000 1.142 226 V CB -1.577 30.314 31.823 0.113 0.000 0.730 226 V HN 0.409 nan 8.190 nan 0.000 0.503 227 Y N 1.324 121.647 120.300 0.039 0.000 2.497 227 Y HA 0.113 4.661 4.550 -0.003 0.000 0.292 227 Y C 2.329 178.240 175.900 0.018 0.000 1.137 227 Y CA 0.967 59.087 58.100 0.034 0.000 1.285 227 Y CB -0.668 37.810 38.460 0.031 0.000 0.991 227 Y HN 0.122 nan 8.280 nan 0.000 0.556 228 R N 0.859 121.000 120.500 -0.599 0.000 2.236 228 R HA 0.164 4.503 4.340 -0.003 0.000 0.208 228 R C 0.300 176.502 176.300 -0.163 0.000 1.036 228 R CA 0.056 55.904 56.100 -0.420 0.000 1.001 228 R CB -0.126 29.873 30.300 -0.501 0.000 0.896 228 R HN 0.299 nan 8.270 nan 0.000 0.464 229 L N 1.860 123.025 121.223 -0.096 0.000 2.584 229 L HA -0.013 4.325 4.340 -0.003 0.000 0.272 229 L C 1.151 178.023 176.870 0.004 0.000 1.195 229 L CA 0.539 55.363 54.840 -0.027 0.000 0.920 229 L CB 0.432 42.499 42.059 0.013 0.000 1.173 229 L HN 0.147 nan 8.230 nan 0.000 0.489 230 R N 1.496 122.000 120.500 0.007 0.000 2.334 230 R HA 0.051 4.389 4.340 -0.003 0.000 0.212 230 R C 0.308 176.628 176.300 0.033 0.000 0.897 230 R CA -0.126 55.985 56.100 0.019 0.000 1.056 230 R CB 0.337 30.641 30.300 0.006 0.000 1.046 230 R HN 0.647 nan 8.270 nan 0.000 0.513 231 Q N 1.485 121.312 119.800 0.044 0.000 2.193 231 Q HA 0.398 4.736 4.340 -0.003 0.000 0.246 231 Q C -2.666 173.389 176.000 0.091 0.000 0.959 231 Q CA -2.552 53.283 55.803 0.053 0.000 0.904 231 Q CB 0.520 29.291 28.738 0.055 0.000 1.238 231 Q HN -0.234 nan 8.270 nan 0.000 0.469 232 P HA 0.114 nan 4.420 nan 0.000 0.268 232 P C -0.952 176.559 177.300 0.353 0.000 1.204 232 P CA -0.053 63.171 63.100 0.207 0.000 0.768 232 P CB 0.670 32.441 31.700 0.119 0.000 0.842 233 V N 4.733 124.847 119.914 0.335 0.000 2.525 233 V HA 0.230 4.348 4.120 -0.003 0.000 0.299 233 V C -0.370 175.746 176.094 0.036 0.000 1.034 233 V CA -0.682 61.757 62.300 0.231 0.000 0.863 233 V CB 1.850 33.763 31.823 0.151 0.000 0.999 233 V HN 0.323 nan 8.190 nan 0.000 0.423 234 L N 6.960 128.014 121.223 -0.283 0.000 2.259 234 L HA 0.568 4.906 4.340 -0.003 0.000 0.288 234 L C -0.483 176.298 176.870 -0.148 0.000 1.051 234 L CA 0.226 54.767 54.840 -0.498 0.000 0.824 234 L CB 0.661 41.982 42.059 -1.230 0.000 1.206 234 L HN 0.532 nan 8.230 nan 0.000 0.429 235 L N 6.399 127.627 121.223 0.008 0.000 2.305 235 L HA 0.459 4.797 4.340 -0.003 0.000 0.281 235 L C -0.287 176.689 176.870 0.177 0.000 1.085 235 L CA -0.085 54.847 54.840 0.155 0.000 0.813 235 L CB 0.820 43.075 42.059 0.328 0.000 1.157 235 L HN 0.511 nan 8.230 nan 0.000 0.436 236 I N 2.253 122.922 120.570 0.165 0.000 2.466 236 I HA 0.386 4.555 4.170 -0.003 0.000 0.289 236 I C -0.927 175.312 176.117 0.203 0.000 1.026 236 I CA -0.452 60.979 61.300 0.218 0.000 1.078 236 I CB 2.112 40.262 38.000 0.250 0.000 1.249 236 I HN 0.540 nan 8.210 nan 0.000 0.429 237 W N 3.853 125.234 121.300 0.136 0.000 2.915 237 W HA 0.531 5.190 4.660 -0.002 0.000 0.337 237 W C -0.139 176.484 176.519 0.172 0.000 1.102 237 W CA -0.818 56.604 57.345 0.128 0.000 1.224 237 W CB 2.596 32.101 29.460 0.074 0.000 1.416 237 W HN 0.533 nan 8.180 nan 0.000 0.503 238 G N 2.654 111.668 108.800 0.357 0.000 2.339 238 G HA2 0.160 4.118 3.960 -0.003 0.000 0.287 238 G HA3 0.160 4.118 3.960 -0.003 0.000 0.287 238 G C 0.761 175.830 174.900 0.282 0.000 1.163 238 G CA -0.394 44.882 45.100 0.292 0.000 0.872 238 G HN 0.696 nan 8.290 nan 0.000 0.464 239 R N 1.393 121.995 120.500 0.170 0.000 2.117 239 R HA -0.128 4.210 4.340 -0.003 0.000 0.243 239 R C 0.977 177.326 176.300 0.082 0.000 1.143 239 R CA 1.643 57.797 56.100 0.089 0.000 0.968 239 R CB 0.102 30.406 30.300 0.006 0.000 0.863 239 R HN 0.539 nan 8.270 nan 0.000 0.444 240 E N 0.856 121.097 120.200 0.070 0.000 2.370 240 E HA 0.037 4.385 4.350 -0.003 0.000 0.194 240 E C -0.950 175.722 176.600 0.120 0.000 1.057 240 E CA -0.112 56.342 56.400 0.090 0.000 1.011 240 E CB 0.230 30.003 29.700 0.122 0.000 1.132 240 E HN 0.195 nan 8.360 nan 0.000 0.450 241 D N 1.010 121.515 120.400 0.175 0.000 2.412 241 D HA -0.013 4.625 4.640 -0.003 0.000 0.257 241 D C 0.398 176.764 176.300 0.111 0.000 1.217 241 D CA 0.322 54.435 54.000 0.189 0.000 0.897 241 D CB 0.553 41.564 40.800 0.352 0.000 1.132 241 D HN 0.138 nan 8.370 nan 0.000 0.493 242 R N 2.531 123.039 120.500 0.013 0.000 2.362 242 R HA 0.115 4.453 4.340 -0.003 0.000 0.227 242 R C 1.276 177.523 176.300 -0.089 0.000 0.905 242 R CA -0.154 55.928 56.100 -0.030 0.000 1.067 242 R CB 0.812 31.079 30.300 -0.056 0.000 1.078 242 R HN 0.275 nan 8.270 nan 0.000 0.516 243 V N 0.406 120.208 119.914 -0.188 0.000 2.602 243 V HA 0.049 4.167 4.120 -0.003 0.000 0.235 243 V C 0.266 176.284 176.094 -0.126 0.000 1.087 243 V CA 0.764 62.893 62.300 -0.285 0.000 1.117 243 V CB 0.108 31.449 31.823 -0.803 0.000 0.820 243 V HN 0.193 nan 8.190 nan 0.000 0.490 244 N N 1.136 119.810 118.700 -0.043 0.000 2.706 244 N HA 0.382 5.120 4.740 -0.003 0.000 0.240 244 N C -2.882 172.882 175.510 0.423 0.000 1.039 244 N CA -1.414 51.756 53.050 0.201 0.000 0.888 244 N CB 1.399 40.046 38.487 0.266 0.000 1.128 244 N HN 0.270 nan 8.380 nan 0.000 0.512 245 P HA 0.077 nan 4.420 nan 0.000 0.274 245 P C 1.333 178.720 177.300 0.145 0.000 1.246 245 P CA -0.669 62.572 63.100 0.235 0.000 0.795 245 P CB 1.137 32.898 31.700 0.103 0.000 1.006 246 L N 1.995 123.187 121.223 -0.051 0.000 2.089 246 L HA -0.227 4.111 4.340 -0.003 0.000 0.213 246 L C 1.582 178.151 176.870 -0.501 0.000 1.079 246 L CA 2.102 56.630 54.840 -0.520 0.000 0.758 246 L CB -1.313 40.582 42.059 -0.273 0.000 0.891 246 L HN 0.402 nan 8.230 nan 0.000 0.433 247 D N -1.627 118.656 120.400 -0.195 0.000 2.309 247 D HA -0.151 4.487 4.640 -0.003 0.000 0.212 247 D C 2.001 178.195 176.300 -0.177 0.000 0.968 247 D CA 1.064 55.008 54.000 -0.095 0.000 0.882 247 D CB -0.716 40.166 40.800 0.137 0.000 0.918 247 D HN 0.478 nan 8.370 nan 0.000 0.503 248 G N 0.548 109.228 108.800 -0.201 0.000 2.598 248 G HA2 0.028 3.986 3.960 -0.003 0.000 0.215 248 G HA3 0.028 3.986 3.960 -0.003 0.000 0.215 248 G C 1.648 176.419 174.900 -0.216 0.000 1.131 248 G CA 0.575 45.617 45.100 -0.097 0.000 0.785 248 G HN 0.471 nan 8.290 nan 0.000 0.539 249 A N 0.223 122.638 122.820 -0.676 0.000 2.119 249 A HA 0.312 4.630 4.320 -0.003 0.000 0.216 249 A C 2.262 179.714 177.584 -0.220 0.000 1.152 249 A CA 0.363 51.991 52.037 -0.682 0.000 0.708 249 A CB -0.137 18.178 19.000 -1.141 0.000 0.805 249 A HN 0.353 nan 8.150 nan 0.000 0.460 250 L N -0.773 120.339 121.223 -0.185 0.000 2.027 250 L HA -0.128 4.210 4.340 -0.003 0.000 0.206 250 L C 2.465 179.316 176.870 -0.031 0.000 1.074 250 L CA 1.028 55.808 54.840 -0.100 0.000 0.745 250 L CB -0.685 41.318 42.059 -0.094 0.000 0.898 250 L HN 0.220 nan 8.230 nan 0.000 0.433 251 V N 0.277 120.182 119.914 -0.015 0.000 2.343 251 V HA -0.284 3.834 4.120 -0.003 0.000 0.247 251 V C 2.754 178.916 176.094 0.113 0.000 1.051 251 V CA 1.873 64.207 62.300 0.056 0.000 1.036 251 V CB -0.882 30.995 31.823 0.091 0.000 0.654 251 V HN 0.475 nan 8.190 nan 0.000 0.451 252 A N -0.218 122.681 122.820 0.131 0.000 1.898 252 A HA -0.155 4.163 4.320 -0.003 0.000 0.216 252 A C 2.143 179.798 177.584 0.119 0.000 1.181 252 A CA 1.872 54.005 52.037 0.159 0.000 0.620 252 A CB -0.539 18.585 19.000 0.206 0.000 0.819 252 A HN 0.455 nan 8.150 nan 0.000 0.442 253 L N -0.091 121.180 121.223 0.081 0.000 2.046 253 L HA -0.119 4.219 4.340 -0.003 0.000 0.208 253 L C 2.216 179.119 176.870 0.056 0.000 1.077 253 L CA 2.764 57.639 54.840 0.059 0.000 0.747 253 L CB -0.520 41.548 42.059 0.015 0.000 0.896 253 L HN 0.362 nan 8.230 nan 0.000 0.432 254 K N -0.775 119.656 120.400 0.051 0.000 2.062 254 K HA -0.093 4.225 4.320 -0.003 0.000 0.205 254 K C 1.922 178.564 176.600 0.070 0.000 1.051 254 K CA 2.015 58.331 56.287 0.048 0.000 0.941 254 K CB -0.539 31.982 32.500 0.035 0.000 0.719 254 K HN 0.562 nan 8.250 nan 0.000 0.440 255 T N -1.946 112.668 114.554 0.099 0.000 3.051 255 T HA 0.249 4.597 4.350 -0.003 0.000 0.255 255 T C 0.860 175.649 174.700 0.149 0.000 1.085 255 T CA -0.142 62.037 62.100 0.132 0.000 1.109 255 T CB -0.205 68.770 68.868 0.180 0.000 0.921 255 T HN 0.056 nan 8.240 nan 0.000 0.488 256 I N 3.336 123.983 120.570 0.128 0.000 2.363 256 I HA 0.210 4.379 4.170 -0.003 0.000 0.292 256 I C -1.526 174.650 176.117 0.098 0.000 1.075 256 I CA -2.291 59.079 61.300 0.115 0.000 1.333 256 I CB 1.486 39.554 38.000 0.114 0.000 1.415 256 I HN -0.011 nan 8.210 nan 0.000 0.502 257 P HA -0.153 nan 4.420 nan 0.000 0.215 257 P C 0.651 177.996 177.300 0.075 0.000 1.157 257 P CA 1.529 64.676 63.100 0.078 0.000 0.874 257 P CB 0.135 31.878 31.700 0.072 0.000 0.790 258 R N -0.817 119.733 120.500 0.083 0.000 2.893 258 R HA 0.450 4.788 4.340 -0.003 0.000 0.317 258 R C 0.211 176.582 176.300 0.119 0.000 1.239 258 R CA -0.467 55.689 56.100 0.094 0.000 1.128 258 R CB 0.085 30.439 30.300 0.091 0.000 1.377 258 R HN 0.116 nan 8.270 nan 0.000 0.583 259 A N 1.123 124.005 122.820 0.103 0.000 2.407 259 A HA 0.233 4.551 4.320 -0.003 0.000 0.248 259 A C -0.085 177.549 177.584 0.083 0.000 1.082 259 A CA 0.060 52.157 52.037 0.100 0.000 0.785 259 A CB 0.505 19.560 19.000 0.092 0.000 1.020 259 A HN 0.314 nan 8.150 nan 0.000 0.489 260 Q N -0.492 119.343 119.800 0.059 0.000 2.423 260 Q HA 0.655 4.993 4.340 -0.003 0.000 0.278 260 Q C -1.640 174.373 176.000 0.021 0.000 1.097 260 Q CA -0.824 54.998 55.803 0.032 0.000 0.809 260 Q CB 2.520 31.266 28.738 0.014 0.000 1.391 260 Q HN 0.638 nan 8.270 nan 0.000 0.428 261 L N 0.643 121.881 121.223 0.024 0.000 2.410 261 L HA 0.523 4.861 4.340 -0.003 0.000 0.270 261 L C -1.803 175.081 176.870 0.023 0.000 0.983 261 L CA -0.257 54.611 54.840 0.046 0.000 0.822 261 L CB 1.847 43.925 42.059 0.031 0.000 1.285 261 L HN 0.708 nan 8.230 nan 0.000 0.409 262 H N 3.126 122.160 119.070 -0.060 0.000 2.589 262 H HA 0.763 5.317 4.556 -0.003 0.000 0.335 262 H C -1.510 173.697 175.328 -0.201 0.000 1.019 262 H CA -0.485 55.449 56.048 -0.190 0.000 1.213 262 H CB 1.687 31.276 29.762 -0.287 0.000 1.472 262 H HN 0.487 nan 8.280 nan 0.000 0.508 263 V N 6.143 125.816 119.914 -0.401 0.000 2.495 263 V HA 0.283 4.401 4.120 -0.003 0.000 0.298 263 V C -0.750 175.161 176.094 -0.306 0.000 1.031 263 V CA -0.660 61.536 62.300 -0.174 0.000 0.871 263 V CB 1.031 32.792 31.823 -0.104 0.000 0.988 263 V HN 0.610 nan 8.190 nan 0.000 0.432 264 F N 2.580 122.601 119.950 0.119 0.000 2.404 264 F HA 0.653 5.179 4.527 -0.003 0.000 0.354 264 F C 1.087 176.886 175.800 -0.002 0.000 1.122 264 F CA -0.485 57.563 58.000 0.080 0.000 1.080 264 F CB 1.420 40.490 39.000 0.116 0.000 1.131 264 F HN 0.592 nan 8.300 nan 0.000 0.471 265 G N 1.647 110.520 108.800 0.122 0.000 2.527 265 G HA2 0.335 4.293 3.960 -0.003 0.000 0.248 265 G HA3 0.335 4.293 3.960 -0.003 0.000 0.248 265 G C -0.345 174.490 174.900 -0.107 0.000 1.231 265 G CA -0.399 44.690 45.100 -0.018 0.000 0.838 265 G HN 0.791 nan 8.290 nan 0.000 0.570 266 Q N -1.952 117.613 119.800 -0.392 0.000 2.464 266 Q HA -0.188 4.150 4.340 -0.003 0.000 0.304 266 Q C -0.359 175.383 176.000 -0.429 0.000 1.401 266 Q CA 0.591 55.908 55.803 -0.811 0.000 0.806 266 Q CB -2.045 26.459 28.738 -0.391 0.000 1.134 266 Q HN 0.636 nan 8.270 nan 0.000 0.411 267 C N -1.022 118.116 119.300 -0.269 0.000 2.931 267 C HA 0.735 5.193 4.460 -0.003 0.000 0.370 267 C C 0.950 175.981 174.990 0.069 0.000 1.071 267 C CA 0.204 59.221 59.018 -0.002 0.000 1.266 267 C CB 1.229 29.012 27.740 0.071 0.000 1.691 267 C HN 0.680 nan 8.230 nan 0.000 0.511 268 G N 2.039 110.904 108.800 0.108 0.000 2.695 268 G HA2 0.277 4.235 3.960 -0.003 0.000 0.213 268 G HA3 0.277 4.235 3.960 -0.003 0.000 0.213 268 G C 0.619 175.577 174.900 0.097 0.000 1.406 268 G CA 0.409 45.565 45.100 0.093 0.000 1.049 268 G HN 0.982 nan 8.290 nan 0.000 0.573 269 H N -1.349 117.676 119.070 -0.075 0.000 2.457 269 H HA 0.004 4.558 4.556 -0.003 0.000 0.294 269 H C 0.374 175.754 175.328 0.086 0.000 1.064 269 H CA 0.567 56.584 56.048 -0.053 0.000 1.330 269 H CB 0.070 29.754 29.762 -0.131 0.000 1.395 269 H HN 0.270 nan 8.280 nan 0.000 0.541 270 W N 1.493 122.690 121.300 -0.170 0.000 1.611 270 W HA 0.226 4.886 4.660 -0.001 0.000 0.395 270 W C 0.950 177.322 176.519 -0.246 0.000 0.698 270 W CA -0.715 56.470 57.345 -0.267 0.000 1.845 270 W CB -0.587 28.756 29.460 -0.195 0.000 1.818 270 W HN 0.001 nan 8.180 nan 0.000 0.270 271 V N 1.761 121.626 119.914 -0.082 0.000 2.332 271 V HA -0.340 3.778 4.120 -0.003 0.000 0.248 271 V C 2.811 178.748 176.094 -0.262 0.000 1.055 271 V CA 2.499 64.725 62.300 -0.123 0.000 1.038 271 V CB -0.392 31.370 31.823 -0.101 0.000 0.651 271 V HN 0.418 nan 8.190 nan 0.000 0.450 272 Q N -0.112 119.393 119.800 -0.493 0.000 2.364 272 Q HA -0.120 4.218 4.340 -0.003 0.000 0.207 272 Q C 1.933 177.803 176.000 -0.216 0.000 0.970 272 Q CA 1.918 57.341 55.803 -0.633 0.000 0.888 272 Q CB -0.509 27.747 28.738 -0.804 0.000 0.951 272 Q HN 0.506 nan 8.270 nan 0.000 0.469 273 V N 1.332 121.160 119.914 -0.144 0.000 2.403 273 V HA -0.096 4.022 4.120 -0.003 0.000 0.239 273 V C 2.197 178.349 176.094 0.095 0.000 1.041 273 V CA 1.450 63.732 62.300 -0.029 0.000 1.051 273 V CB -0.325 31.498 31.823 0.001 0.000 0.704 273 V HN 0.264 nan 8.190 nan 0.000 0.472 274 E N 0.452 120.703 120.200 0.085 0.000 2.150 274 E HA -0.113 4.236 4.350 -0.003 0.000 0.193 274 E C 0.817 177.431 176.600 0.023 0.000 0.985 274 E CA 0.708 57.157 56.400 0.082 0.000 0.814 274 E CB 0.057 29.805 29.700 0.080 0.000 0.752 274 E HN 0.358 nan 8.360 nan 0.000 0.466 275 K N 0.699 121.055 120.400 -0.075 0.000 2.896 275 K HA 0.090 4.409 4.320 -0.003 0.000 0.210 275 K C 0.892 177.380 176.600 -0.186 0.000 1.116 275 K CA -0.255 55.875 56.287 -0.262 0.000 1.050 275 K CB 0.099 32.190 32.500 -0.682 0.000 0.812 275 K HN 0.122 nan 8.250 nan 0.000 0.462 276 F N 0.247 120.151 119.950 -0.076 0.000 2.192 276 F HA -0.214 4.311 4.527 -0.003 0.000 0.301 276 F C 1.460 177.305 175.800 0.075 0.000 1.079 276 F CA 1.389 59.405 58.000 0.026 0.000 1.303 276 F CB -0.324 38.678 39.000 0.004 0.000 1.024 276 F HN 0.040 nan 8.300 nan 0.000 0.494 277 D N 0.103 119.922 120.400 -0.969 0.000 2.103 277 D HA -0.129 4.509 4.640 -0.003 0.000 0.199 277 D C 1.925 178.074 176.300 -0.252 0.000 0.978 277 D CA 1.612 55.230 54.000 -0.638 0.000 0.829 277 D CB -0.050 40.322 40.800 -0.713 0.000 0.981 277 D HN 0.411 nan 8.370 nan 0.000 0.464 278 E N -0.486 119.567 120.200 -0.245 0.000 2.077 278 E HA -0.111 4.238 4.350 -0.003 0.000 0.193 278 E C 1.769 178.371 176.600 0.003 0.000 0.989 278 E CA 0.757 57.092 56.400 -0.108 0.000 0.800 278 E CB -0.411 29.169 29.700 -0.199 0.000 0.746 278 E HN 0.386 nan 8.360 nan 0.000 0.452 279 F N 1.878 121.745 119.950 -0.138 0.000 2.102 279 F HA -0.211 4.314 4.527 -0.004 0.000 0.298 279 F C 1.630 177.445 175.800 0.025 0.000 1.105 279 F CA 1.392 59.386 58.000 -0.010 0.000 1.239 279 F CB -0.172 38.822 39.000 -0.009 0.000 0.991 279 F HN -0.060 nan 8.300 nan 0.000 0.474 280 N N 0.964 119.620 118.700 -0.074 0.000 2.120 280 N HA -0.168 4.570 4.740 -0.003 0.000 0.188 280 N C 1.765 177.187 175.510 -0.148 0.000 1.024 280 N CA 1.660 54.629 53.050 -0.136 0.000 0.852 280 N CB -0.421 38.115 38.487 0.082 0.000 1.003 280 N HN 0.418 nan 8.380 nan 0.000 0.424 281 K N 0.238 120.580 120.400 -0.097 0.000 2.057 281 K HA -0.044 4.274 4.320 -0.003 0.000 0.206 281 K C 1.898 178.444 176.600 -0.090 0.000 1.050 281 K CA 0.524 56.765 56.287 -0.077 0.000 0.935 281 K CB -0.217 32.251 32.500 -0.052 0.000 0.715 281 K HN -0.012 nan 8.250 nan 0.000 0.439 282 L N 1.296 122.451 121.223 -0.113 0.000 2.046 282 L HA -0.171 4.167 4.340 -0.003 0.000 0.208 282 L C 2.085 178.888 176.870 -0.112 0.000 1.077 282 L CA 1.887 56.658 54.840 -0.115 0.000 0.747 282 L CB -0.697 41.276 42.059 -0.142 0.000 0.896 282 L HN 0.153 nan 8.230 nan 0.000 0.432 283 T N -0.565 113.842 114.554 -0.245 0.000 2.737 283 T HA -0.116 4.233 4.350 -0.003 0.000 0.265 283 T C 1.979 176.672 174.700 -0.011 0.000 1.038 283 T CA 1.697 63.674 62.100 -0.205 0.000 1.144 283 T CB -0.218 68.347 68.868 -0.505 0.000 0.866 283 T HN 0.251 nan 8.240 nan 0.000 0.434 284 I N 0.801 121.374 120.570 0.005 0.000 2.226 284 I HA -0.137 4.031 4.170 -0.003 0.000 0.245 284 I C 2.825 178.981 176.117 0.065 0.000 1.100 284 I CA 1.084 62.444 61.300 0.100 0.000 1.374 284 I CB -0.261 37.654 38.000 -0.142 0.000 1.057 284 I HN 0.135 nan 8.210 nan 0.000 0.413 285 E N 0.533 120.744 120.200 0.019 0.000 2.028 285 E HA -0.228 4.120 4.350 -0.003 0.000 0.191 285 E C 2.069 178.723 176.600 0.091 0.000 0.988 285 E CA 1.350 57.770 56.400 0.034 0.000 0.799 285 E CB -0.404 29.314 29.700 0.030 0.000 0.755 285 E HN 0.371 nan 8.360 nan 0.000 0.447 286 F N 1.159 121.088 119.950 -0.035 0.000 2.161 286 F HA -0.148 4.376 4.527 -0.003 0.000 0.300 286 F C 2.044 177.832 175.800 -0.021 0.000 1.089 286 F CA 1.194 59.177 58.000 -0.029 0.000 1.282 286 F CB -0.079 38.894 39.000 -0.046 0.000 1.010 286 F HN -0.047 nan 8.300 nan 0.000 0.485 287 L N -0.427 120.788 121.223 -0.013 0.000 2.591 287 L HA 0.282 4.620 4.340 -0.003 0.000 0.228 287 L C 1.134 178.028 176.870 0.040 0.000 1.133 287 L CA 0.215 54.987 54.840 -0.112 0.000 0.880 287 L CB -1.183 40.717 42.059 -0.264 0.000 1.033 287 L HN 0.342 nan 8.230 nan 0.000 0.450 288 G N 0.000 108.843 108.800 0.071 0.000 5.446 288 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 288 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 288 G CA 0.000 45.142 45.100 0.070 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925