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 1x7g_1_A DATA FIRST_RESID 6 DATA SEQUENCE SEVALVTGAT SGIGLEIARR LGKEGLRVFV CARGEEGLRT TLKELREAGV DATA SEQUENCE EADGRTCDVR SVPEIEALVA AVVERYGPVD VLVNNAGRPG GGATAELADE DATA SEQUENCE LWLDVVETNL TGVFRVTKQV LKAGGMLERG TGRIVNIAST GGKQGVVHAA DATA SEQUENCE PYSASKHGVV GFTKALGLEL ARTGITVNAV CPGFVETPMA ASVREHYSDI DATA SEQUENCE WEVSTEEAFD RITARVPIGR YVQPSEVAEM VAYLIGPGAA AVTAQALNVC DATA SEQUENCE GGLGNY 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.569 174.600 -0.052 0.000 1.055 6 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 6 S CB 0.000 63.162 63.200 -0.064 0.000 0.593 7 E N 0.977 121.147 120.200 -0.049 0.000 2.390 7 E HA 0.444 4.793 4.350 -0.001 0.000 0.261 7 E C -0.585 175.976 176.600 -0.065 0.000 1.076 7 E CA -0.669 55.703 56.400 -0.045 0.000 0.905 7 E CB 0.978 30.657 29.700 -0.035 0.000 0.984 7 E HN 0.480 nan 8.360 nan 0.000 0.427 8 V N 1.847 121.733 119.914 -0.046 0.000 2.394 8 V HA 0.485 4.604 4.120 -0.001 0.000 0.282 8 V C -0.041 176.049 176.094 -0.007 0.000 1.031 8 V CA -0.556 61.719 62.300 -0.042 0.000 0.881 8 V CB 1.166 32.993 31.823 0.007 0.000 0.982 8 V HN 0.730 nan 8.190 nan 0.000 0.451 9 A N 5.180 128.004 122.820 0.007 0.000 2.350 9 A HA 0.892 5.212 4.320 -0.001 0.000 0.324 9 A C -1.163 176.481 177.584 0.100 0.000 1.118 9 A CA -0.576 51.483 52.037 0.036 0.000 0.783 9 A CB 1.447 20.458 19.000 0.018 0.000 1.236 9 A HN 0.813 nan 8.150 nan 0.000 0.457 10 L N 3.104 124.382 121.223 0.091 0.000 2.325 10 L HA 0.705 5.045 4.340 -0.001 0.000 0.281 10 L C -1.264 175.666 176.870 0.099 0.000 1.004 10 L CA -0.300 54.621 54.840 0.134 0.000 0.823 10 L CB 1.715 43.828 42.059 0.090 0.000 1.236 10 L HN 0.379 nan 8.230 nan 0.000 0.415 11 V N 3.728 123.709 119.914 0.112 0.000 2.407 11 V HA 0.494 4.613 4.120 -0.001 0.000 0.291 11 V C 0.291 176.427 176.094 0.069 0.000 1.018 11 V CA -0.381 61.962 62.300 0.071 0.000 0.842 11 V CB 1.645 33.499 31.823 0.052 0.000 0.996 11 V HN 0.872 nan 8.190 nan 0.000 0.426 12 T N 0.756 115.343 114.554 0.055 0.000 2.910 12 T HA 0.538 4.887 4.350 -0.001 0.000 0.293 12 T C 0.984 175.703 174.700 0.033 0.000 1.015 12 T CA 0.327 62.455 62.100 0.046 0.000 1.094 12 T CB 1.362 70.251 68.868 0.035 0.000 0.968 12 T HN 1.950 nan 8.240 nan 0.000 0.521 13 G N 1.143 109.958 108.800 0.026 0.000 2.371 13 G HA2 0.054 4.014 3.960 -0.001 0.000 0.299 13 G HA3 0.054 4.014 3.960 -0.001 0.000 0.299 13 G C 0.435 175.345 174.900 0.016 0.000 1.014 13 G CA -0.100 45.011 45.100 0.019 0.000 1.097 13 G HN 1.616 nan 8.290 nan 0.000 0.512 14 A N 0.096 122.923 122.820 0.012 0.000 2.713 14 A HA 0.651 4.970 4.320 -0.001 0.000 0.296 14 A C 1.690 179.273 177.584 -0.003 0.000 1.255 14 A CA 1.168 53.210 52.037 0.007 0.000 0.955 14 A CB 0.076 19.083 19.000 0.011 0.000 1.149 14 A HN 1.377 nan 8.150 nan 0.000 0.538 15 T N -3.579 110.973 114.554 -0.004 0.000 3.105 15 T HA 0.427 4.776 4.350 -0.001 0.000 0.253 15 T C 0.365 175.062 174.700 -0.005 0.000 1.047 15 T CA 0.414 62.508 62.100 -0.009 0.000 0.944 15 T CB -0.143 68.718 68.868 -0.012 0.000 1.016 15 T HN 0.492 nan 8.240 nan 0.000 0.544 16 S N -1.312 114.388 115.700 -0.000 0.000 2.578 16 S HA 0.573 5.043 4.470 -0.001 0.000 0.272 16 S C 0.667 175.270 174.600 0.005 0.000 1.145 16 S CA 0.263 58.463 58.200 0.000 0.000 0.835 16 S CB 0.926 64.126 63.200 0.000 0.000 1.104 16 S HN 1.181 nan 8.310 nan 0.000 0.458 17 G N 3.209 112.011 108.800 0.003 0.000 2.652 17 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.318 17 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.318 17 G C 1.003 175.910 174.900 0.012 0.000 1.295 17 G CA 0.760 45.863 45.100 0.006 0.000 0.999 17 G HN 1.124 nan 8.290 nan 0.000 0.548 18 I N 1.504 122.085 120.570 0.019 0.000 2.151 18 I HA -0.150 4.020 4.170 -0.001 0.000 0.243 18 I C 3.167 179.296 176.117 0.020 0.000 1.080 18 I CA 2.032 63.345 61.300 0.023 0.000 1.339 18 I CB -0.921 37.097 38.000 0.030 0.000 1.039 18 I HN 0.628 nan 8.210 nan 0.000 0.409 19 G N 1.086 109.898 108.800 0.020 0.000 2.440 19 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.218 19 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.218 19 G C 1.646 176.555 174.900 0.014 0.000 1.154 19 G CA 0.809 45.920 45.100 0.019 0.000 0.767 19 G HN 0.268 nan 8.290 nan 0.000 0.552 20 L N 0.691 121.919 121.223 0.010 0.000 2.017 20 L HA 0.024 4.363 4.340 -0.001 0.000 0.208 20 L C 2.544 179.418 176.870 0.006 0.000 1.073 20 L CA 2.539 57.382 54.840 0.005 0.000 0.745 20 L CB -0.714 41.346 42.059 0.001 0.000 0.894 20 L HN 0.246 nan 8.230 nan 0.000 0.432 21 E N -0.181 120.024 120.200 0.009 0.000 2.153 21 E HA -0.184 4.165 4.350 -0.001 0.000 0.194 21 E C 2.131 178.738 176.600 0.013 0.000 0.988 21 E CA 1.547 57.953 56.400 0.011 0.000 0.811 21 E CB -0.345 29.364 29.700 0.014 0.000 0.746 21 E HN 0.641 nan 8.360 nan 0.000 0.466 22 I N -0.135 120.444 120.570 0.015 0.000 2.252 22 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 22 I C 2.266 178.391 176.117 0.013 0.000 1.102 22 I CA 0.954 62.264 61.300 0.017 0.000 1.385 22 I CB -0.373 37.639 38.000 0.020 0.000 1.064 22 I HN 0.163 nan 8.210 nan 0.000 0.414 23 A N 0.962 123.789 122.820 0.012 0.000 1.902 23 A HA -0.218 4.101 4.320 -0.001 0.000 0.217 23 A C 2.370 179.956 177.584 0.004 0.000 1.181 23 A CA 1.517 53.560 52.037 0.010 0.000 0.623 23 A CB -0.587 18.417 19.000 0.007 0.000 0.818 23 A HN 0.313 nan 8.150 nan 0.000 0.443 24 R N -1.251 119.251 120.500 0.003 0.000 2.091 24 R HA -0.151 4.189 4.340 -0.001 0.000 0.238 24 R C 2.467 178.768 176.300 0.002 0.000 1.136 24 R CA 1.650 57.751 56.100 0.001 0.000 0.959 24 R CB -0.276 30.025 30.300 0.002 0.000 0.856 24 R HN 0.439 nan 8.270 nan 0.000 0.437 25 R N 1.266 121.769 120.500 0.006 0.000 2.075 25 R HA -0.031 4.309 4.340 -0.001 0.000 0.232 25 R C 2.042 178.344 176.300 0.003 0.000 1.126 25 R CA 1.375 57.479 56.100 0.007 0.000 0.963 25 R CB -0.614 29.694 30.300 0.013 0.000 0.858 25 R HN 0.187 nan 8.270 nan 0.000 0.435 26 L N -0.666 120.559 121.223 0.002 0.000 2.131 26 L HA -0.018 4.321 4.340 -0.001 0.000 0.210 26 L C 2.301 179.163 176.870 -0.013 0.000 1.092 26 L CA 1.368 56.206 54.840 -0.004 0.000 0.759 26 L CB -0.729 41.328 42.059 -0.002 0.000 0.903 26 L HN 0.470 nan 8.230 nan 0.000 0.435 27 G N -0.399 108.394 108.800 -0.012 0.000 2.408 27 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.217 27 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.217 27 G C 1.709 176.600 174.900 -0.015 0.000 1.150 27 G CA 0.372 45.461 45.100 -0.018 0.000 0.776 27 G HN 0.237 nan 8.290 nan 0.000 0.542 28 K N 0.210 120.605 120.400 -0.008 0.000 2.155 28 K HA -0.022 4.297 4.320 -0.001 0.000 0.203 28 K C 1.971 178.566 176.600 -0.007 0.000 1.052 28 K CA 0.737 57.020 56.287 -0.006 0.000 0.948 28 K CB 0.052 32.552 32.500 -0.001 0.000 0.728 28 K HN 0.120 nan 8.250 nan 0.000 0.448 29 E N -0.538 119.657 120.200 -0.008 0.000 2.516 29 E HA -0.053 4.296 4.350 -0.001 0.000 0.199 29 E C 1.002 177.592 176.600 -0.017 0.000 1.069 29 E CA 0.885 57.280 56.400 -0.009 0.000 0.876 29 E CB 0.436 30.132 29.700 -0.007 0.000 0.843 29 E HN 0.605 nan 8.360 nan 0.000 0.530 30 G N 0.577 109.363 108.800 -0.023 0.000 2.175 30 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.244 30 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.244 30 G C 0.191 175.060 174.900 -0.052 0.000 0.982 30 G CA 0.165 45.246 45.100 -0.033 0.000 0.641 30 G HN 0.152 nan 8.290 nan 0.000 0.527 31 L N 0.453 121.643 121.223 -0.054 0.000 2.466 31 L HA 0.552 4.891 4.340 -0.001 0.000 0.257 31 L C 1.331 178.124 176.870 -0.127 0.000 1.189 31 L CA -0.093 54.700 54.840 -0.079 0.000 0.813 31 L CB 0.372 42.397 42.059 -0.057 0.000 1.118 31 L HN 0.164 nan 8.230 nan 0.000 0.471 32 R N 0.933 121.305 120.500 -0.213 0.000 2.198 32 R HA 0.443 4.782 4.340 -0.001 0.000 0.339 32 R C -1.022 175.111 176.300 -0.278 0.000 1.020 32 R CA -0.602 55.248 56.100 -0.416 0.000 0.864 32 R CB 0.916 30.718 30.300 -0.830 0.000 1.105 32 R HN 0.499 nan 8.270 nan 0.000 0.463 33 V N 1.064 120.907 119.914 -0.119 0.000 2.427 33 V HA 0.542 4.661 4.120 -0.001 0.000 0.286 33 V C -0.617 175.607 176.094 0.216 0.000 1.034 33 V CA -0.770 61.558 62.300 0.046 0.000 0.893 33 V CB 1.115 32.954 31.823 0.026 0.000 0.982 33 V HN 0.565 nan 8.190 nan 0.000 0.452 34 F N 5.575 125.601 119.950 0.128 0.000 2.444 34 F HA 0.774 5.301 4.527 0.000 0.000 0.342 34 F C -0.005 175.842 175.800 0.078 0.000 1.121 34 F CA -0.486 57.611 58.000 0.162 0.000 0.997 34 F CB 1.946 41.059 39.000 0.189 0.000 1.130 34 F HN 0.759 nan 8.300 nan 0.000 0.454 35 V N 3.191 123.035 119.914 -0.117 0.000 3.019 35 V HA 0.862 4.981 4.120 -0.001 0.000 0.317 35 V C -0.653 175.411 176.094 -0.051 0.000 1.094 35 V CA -0.967 61.314 62.300 -0.031 0.000 1.000 35 V CB 1.151 32.938 31.823 -0.060 0.000 1.060 35 V HN 1.104 nan 8.190 nan 0.000 0.443 36 C N 1.053 120.364 119.300 0.019 0.000 3.171 36 C HA 1.092 5.551 4.460 -0.001 0.000 0.308 36 C C -0.170 174.827 174.990 0.012 0.000 1.334 36 C CA 0.129 59.162 59.018 0.026 0.000 1.473 36 C CB 0.858 28.649 27.740 0.085 0.000 1.866 36 C HN 2.727 nan 8.230 nan 0.000 0.465 37 A N 1.511 124.336 122.820 0.008 0.000 2.549 37 A HA 0.686 5.006 4.320 -0.001 0.000 0.291 37 A C 0.081 177.668 177.584 0.005 0.000 1.034 37 A CA -0.605 51.435 52.037 0.005 0.000 0.655 37 A CB 0.414 19.412 19.000 -0.003 0.000 1.299 37 A HN 0.936 nan 8.150 nan 0.000 0.427 38 R N 0.415 120.918 120.500 0.005 0.000 2.093 38 R HA 0.106 4.446 4.340 -0.001 0.000 0.224 38 R C 1.260 177.561 176.300 0.001 0.000 1.101 38 R CA 0.991 57.093 56.100 0.005 0.000 0.979 38 R CB 0.029 30.332 30.300 0.006 0.000 0.877 38 R HN 0.835 nan 8.270 nan 0.000 0.441 39 G N 0.827 109.627 108.800 -0.001 0.000 2.360 39 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.279 39 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.279 39 G C 0.126 175.021 174.900 -0.009 0.000 1.189 39 G CA -0.347 44.751 45.100 -0.004 0.000 0.941 39 G HN 0.219 nan 8.290 nan 0.000 0.445 40 E N 1.513 121.708 120.200 -0.008 0.000 2.051 40 E HA -0.152 4.198 4.350 -0.001 0.000 0.192 40 E C 1.977 178.568 176.600 -0.015 0.000 0.991 40 E CA 0.951 57.344 56.400 -0.012 0.000 0.799 40 E CB 0.176 29.870 29.700 -0.009 0.000 0.748 40 E HN 0.549 nan 8.360 nan 0.000 0.449 41 E N -0.403 119.790 120.200 -0.012 0.000 2.077 41 E HA -0.134 4.216 4.350 -0.001 0.000 0.193 41 E C 2.037 178.629 176.600 -0.015 0.000 0.989 41 E CA 1.111 57.504 56.400 -0.012 0.000 0.800 41 E CB -0.492 29.203 29.700 -0.009 0.000 0.746 41 E HN 0.397 nan 8.360 nan 0.000 0.452 42 G N 1.165 109.956 108.800 -0.014 0.000 2.422 42 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.218 42 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.218 42 G C 1.634 176.521 174.900 -0.022 0.000 1.146 42 G CA 0.764 45.855 45.100 -0.015 0.000 0.769 42 G HN 0.249 nan 8.290 nan 0.000 0.547 43 L N 0.401 121.608 121.223 -0.027 0.000 2.056 43 L HA 0.111 4.450 4.340 -0.001 0.000 0.207 43 L C 2.855 179.697 176.870 -0.046 0.000 1.078 43 L CA 1.561 56.376 54.840 -0.043 0.000 0.749 43 L CB -0.406 41.624 42.059 -0.049 0.000 0.901 43 L HN 0.110 nan 8.230 nan 0.000 0.433 44 R N -1.371 119.108 120.500 -0.036 0.000 2.075 44 R HA -0.105 4.235 4.340 -0.001 0.000 0.232 44 R C 2.094 178.378 176.300 -0.028 0.000 1.126 44 R CA 1.774 57.854 56.100 -0.033 0.000 0.963 44 R CB -0.770 29.515 30.300 -0.024 0.000 0.858 44 R HN 0.380 nan 8.270 nan 0.000 0.435 45 T N 0.333 114.873 114.554 -0.023 0.000 2.684 45 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 45 T C 1.827 176.514 174.700 -0.020 0.000 1.036 45 T CA 1.935 64.024 62.100 -0.018 0.000 1.148 45 T CB -0.267 68.592 68.868 -0.015 0.000 0.863 45 T HN 0.324 nan 8.240 nan 0.000 0.436 46 T N 2.421 116.960 114.554 -0.025 0.000 2.708 46 T HA 0.052 4.401 4.350 -0.001 0.000 0.266 46 T C 2.006 176.687 174.700 -0.031 0.000 1.037 46 T CA 0.877 62.961 62.100 -0.027 0.000 1.146 46 T CB -0.464 68.385 68.868 -0.031 0.000 0.865 46 T HN 0.248 nan 8.240 nan 0.000 0.435 47 L N 0.747 121.945 121.223 -0.042 0.000 2.083 47 L HA -0.110 4.230 4.340 -0.001 0.000 0.209 47 L C 2.710 179.564 176.870 -0.026 0.000 1.083 47 L CA 1.351 56.165 54.840 -0.044 0.000 0.752 47 L CB -0.506 41.516 42.059 -0.061 0.000 0.899 47 L HN 0.245 nan 8.230 nan 0.000 0.433 48 K N 0.924 121.310 120.400 -0.022 0.000 2.002 48 K HA -0.237 4.082 4.320 -0.001 0.000 0.209 48 K C 2.058 178.651 176.600 -0.011 0.000 1.048 48 K CA 1.969 58.248 56.287 -0.015 0.000 0.930 48 K CB -0.023 32.468 32.500 -0.014 0.000 0.714 48 K HN 0.506 nan 8.250 nan 0.000 0.438 49 E N 0.581 120.774 120.200 -0.012 0.000 2.150 49 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 49 E C 2.128 178.723 176.600 -0.008 0.000 0.985 49 E CA 0.926 57.320 56.400 -0.009 0.000 0.814 49 E CB -0.338 29.357 29.700 -0.009 0.000 0.752 49 E HN 0.302 nan 8.360 nan 0.000 0.466 50 L N 0.427 121.644 121.223 -0.010 0.000 2.056 50 L HA -0.078 4.261 4.340 -0.001 0.000 0.207 50 L C 2.885 179.753 176.870 -0.003 0.000 1.078 50 L CA 1.363 56.199 54.840 -0.007 0.000 0.749 50 L CB -0.268 41.785 42.059 -0.010 0.000 0.901 50 L HN 0.091 nan 8.230 nan 0.000 0.433 51 R N 0.287 120.786 120.500 -0.002 0.000 2.075 51 R HA -0.173 4.166 4.340 -0.001 0.000 0.232 51 R C 1.976 178.277 176.300 0.002 0.000 1.126 51 R CA 1.607 57.709 56.100 0.003 0.000 0.963 51 R CB -0.233 30.070 30.300 0.005 0.000 0.858 51 R HN 0.524 nan 8.270 nan 0.000 0.435 52 E N 0.147 120.347 120.200 -0.001 0.000 2.511 52 E HA 0.005 4.355 4.350 -0.001 0.000 0.196 52 E C 0.986 177.586 176.600 -0.001 0.000 1.066 52 E CA 0.658 57.057 56.400 -0.001 0.000 0.871 52 E CB 0.312 30.010 29.700 -0.002 0.000 0.863 52 E HN 0.255 nan 8.360 nan 0.000 0.520 53 A N 1.075 123.894 122.820 -0.001 0.000 2.308 53 A HA 0.459 4.778 4.320 -0.001 0.000 0.217 53 A C 1.693 179.277 177.584 -0.001 0.000 1.216 53 A CA 0.288 52.324 52.037 -0.002 0.000 0.864 53 A CB -0.083 18.915 19.000 -0.003 0.000 0.902 53 A HN 0.463 nan 8.150 nan 0.000 0.499 54 G N -1.234 107.566 108.800 -0.000 0.000 2.132 54 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.234 54 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.234 54 G C 0.039 174.938 174.900 -0.002 0.000 0.989 54 G CA 0.113 45.213 45.100 -0.000 0.000 0.676 54 G HN 0.782 nan 8.290 nan 0.000 0.522 55 V N 0.420 120.333 119.914 -0.002 0.000 2.481 55 V HA 0.580 4.700 4.120 -0.001 0.000 0.286 55 V C 0.510 176.605 176.094 0.001 0.000 1.042 55 V CA -0.641 61.655 62.300 -0.006 0.000 0.928 55 V CB 1.830 33.648 31.823 -0.007 0.000 0.986 55 V HN 0.402 nan 8.190 nan 0.000 0.462 56 E N 3.714 123.906 120.200 -0.012 0.000 2.070 56 E HA 0.576 4.925 4.350 -0.001 0.000 0.282 56 E C -0.337 176.275 176.600 0.020 0.000 1.104 56 E CA 0.117 56.520 56.400 0.006 0.000 0.876 56 E CB 0.565 30.236 29.700 -0.048 0.000 1.055 56 E HN 0.891 nan 8.360 nan 0.000 0.401 57 A N 4.227 127.114 122.820 0.112 0.000 2.572 57 A HA 0.677 4.996 4.320 -0.001 0.000 0.295 57 A C -1.301 176.373 177.584 0.149 0.000 1.072 57 A CA -0.829 51.296 52.037 0.147 0.000 0.691 57 A CB 1.778 20.801 19.000 0.038 0.000 1.291 57 A HN 0.589 nan 8.150 nan 0.000 0.404 58 D N -1.007 119.440 120.400 0.078 0.000 2.596 58 D HA 0.775 5.414 4.640 -0.001 0.000 0.262 58 D C -0.254 175.592 176.300 -0.757 0.000 1.210 58 D CA 0.673 54.545 54.000 -0.213 0.000 0.873 58 D CB 2.424 43.141 40.800 -0.139 0.000 1.408 58 D HN 1.157 nan 8.370 nan 0.000 0.441 59 G N -0.012 108.256 108.800 -0.887 0.000 2.608 59 G HA2 0.641 4.601 3.960 -0.001 0.000 0.291 59 G HA3 0.641 4.601 3.960 -0.001 0.000 0.291 59 G C -1.628 172.952 174.900 -0.534 0.000 1.425 59 G CA -0.659 43.841 45.100 -1.000 0.000 0.787 59 G HN 0.468 nan 8.290 nan 0.000 0.484 60 R N -0.616 119.736 120.500 -0.246 0.000 2.643 60 R HA 0.603 4.942 4.340 -0.001 0.000 0.269 60 R C -0.106 176.204 176.300 0.016 0.000 1.037 60 R CA -0.434 55.663 56.100 -0.005 0.000 0.894 60 R CB 1.769 32.187 30.300 0.196 0.000 1.238 60 R HN 0.877 nan 8.270 nan 0.000 0.459 61 T N -0.699 113.864 114.554 0.014 0.000 2.918 61 T HA 0.431 4.780 4.350 -0.001 0.000 0.302 61 T C -0.011 174.709 174.700 0.032 0.000 1.045 61 T CA -0.449 61.659 62.100 0.014 0.000 1.114 61 T CB 0.923 69.794 68.868 0.006 0.000 0.965 61 T HN 0.595 nan 8.240 nan 0.000 0.540 62 C N 2.833 122.149 119.300 0.028 0.000 3.113 62 C HA 0.460 4.920 4.460 -0.001 0.000 0.376 62 C C -1.714 173.288 174.990 0.019 0.000 1.077 62 C CA -0.790 58.246 59.018 0.030 0.000 1.253 62 C CB 1.207 28.975 27.740 0.047 0.000 1.637 62 C HN 1.065 nan 8.230 nan 0.000 0.535 63 D N 3.654 124.062 120.400 0.014 0.000 2.373 63 D HA 0.209 4.848 4.640 -0.001 0.000 0.227 63 D C 0.896 177.200 176.300 0.005 0.000 1.091 63 D CA 0.101 54.106 54.000 0.009 0.000 0.840 63 D CB 2.145 42.949 40.800 0.008 0.000 1.060 63 D HN 0.489 nan 8.370 nan 0.000 0.502 64 V N 5.015 124.932 119.914 0.004 0.000 2.982 64 V HA -0.172 3.947 4.120 -0.001 0.000 0.265 64 V C 2.090 178.180 176.094 -0.008 0.000 1.122 64 V CA 1.579 63.877 62.300 -0.004 0.000 1.143 64 V CB -0.364 31.457 31.823 -0.004 0.000 0.726 64 V HN 0.469 nan 8.190 nan 0.000 0.507 65 R N -0.728 119.771 120.500 -0.002 0.000 2.276 65 R HA 0.120 4.459 4.340 -0.001 0.000 0.196 65 R C 0.999 177.301 176.300 0.003 0.000 0.961 65 R CA 0.353 56.454 56.100 0.001 0.000 1.024 65 R CB 0.196 30.499 30.300 0.004 0.000 0.940 65 R HN 0.363 nan 8.270 nan 0.000 0.480 66 S N 0.224 115.924 115.700 0.001 0.000 2.438 66 S HA 0.172 4.641 4.470 -0.001 0.000 0.316 66 S C 1.274 175.870 174.600 -0.007 0.000 1.084 66 S CA -0.698 57.503 58.200 0.001 0.000 1.107 66 S CB 1.452 64.654 63.200 0.003 0.000 0.981 66 S HN -0.069 nan 8.310 nan 0.000 0.466 67 V N 7.601 127.511 119.914 -0.007 0.000 2.343 67 V HA -0.049 4.070 4.120 -0.001 0.000 0.247 67 V C -0.539 175.543 176.094 -0.019 0.000 1.051 67 V CA 1.734 64.023 62.300 -0.018 0.000 1.036 67 V CB -1.323 30.494 31.823 -0.010 0.000 0.654 67 V HN 0.742 nan 8.190 nan 0.000 0.451 68 P HA -0.143 nan 4.420 nan 0.000 0.217 68 P C 1.421 178.716 177.300 -0.008 0.000 1.151 68 P CA 1.355 64.450 63.100 -0.009 0.000 0.828 68 P CB 0.079 31.777 31.700 -0.003 0.000 0.788 69 E N -0.333 119.865 120.200 -0.004 0.000 2.152 69 E HA -0.064 4.285 4.350 -0.001 0.000 0.192 69 E C 2.243 178.843 176.600 0.000 0.000 0.983 69 E CA 0.607 57.008 56.400 0.003 0.000 0.818 69 E CB -0.369 29.336 29.700 0.008 0.000 0.758 69 E HN 0.276 nan 8.360 nan 0.000 0.467 70 I N 1.193 121.756 120.570 -0.011 0.000 2.163 70 I HA -0.262 3.907 4.170 -0.001 0.000 0.240 70 I C 2.314 178.413 176.117 -0.030 0.000 1.081 70 I CA 1.230 62.518 61.300 -0.021 0.000 1.353 70 I CB -0.240 37.735 38.000 -0.042 0.000 1.054 70 I HN 0.085 nan 8.210 nan 0.000 0.407 71 E N 0.849 121.029 120.200 -0.035 0.000 2.097 71 E HA -0.267 4.082 4.350 -0.001 0.000 0.196 71 E C 2.271 178.849 176.600 -0.036 0.000 1.000 71 E CA 1.506 57.882 56.400 -0.039 0.000 0.804 71 E CB -0.186 29.493 29.700 -0.034 0.000 0.740 71 E HN 0.528 nan 8.360 nan 0.000 0.454 72 A N 0.774 123.581 122.820 -0.022 0.000 2.015 72 A HA -0.137 4.182 4.320 -0.001 0.000 0.219 72 A C 2.090 179.664 177.584 -0.017 0.000 1.163 72 A CA 0.838 52.865 52.037 -0.017 0.000 0.646 72 A CB -0.373 18.626 19.000 -0.001 0.000 0.806 72 A HN 0.239 nan 8.150 nan 0.000 0.448 73 L N -0.193 121.028 121.223 -0.005 0.000 2.005 73 L HA -0.085 4.255 4.340 -0.001 0.000 0.207 73 L C 2.333 179.151 176.870 -0.087 0.000 1.072 73 L CA 1.983 56.832 54.840 0.016 0.000 0.744 73 L CB -0.558 41.530 42.059 0.049 0.000 0.895 73 L HN 0.123 nan 8.230 nan 0.000 0.433 74 V N 0.307 120.168 119.914 -0.088 0.000 2.358 74 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 74 V C 2.847 178.845 176.094 -0.159 0.000 1.047 74 V CA 1.571 63.794 62.300 -0.128 0.000 1.035 74 V CB -1.385 30.386 31.823 -0.085 0.000 0.658 74 V HN 0.620 nan 8.190 nan 0.000 0.452 75 A N 0.101 122.852 122.820 -0.115 0.000 1.940 75 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 75 A C 2.405 179.900 177.584 -0.148 0.000 1.176 75 A CA 2.261 54.235 52.037 -0.106 0.000 0.631 75 A CB -0.757 18.203 19.000 -0.068 0.000 0.814 75 A HN 0.591 nan 8.150 nan 0.000 0.446 76 A N -0.672 122.042 122.820 -0.178 0.000 1.930 76 A HA 0.067 4.387 4.320 -0.001 0.000 0.217 76 A C 2.200 179.489 177.584 -0.491 0.000 1.175 76 A CA 1.657 53.562 52.037 -0.220 0.000 0.627 76 A CB -0.768 18.186 19.000 -0.077 0.000 0.815 76 A HN 0.404 nan 8.150 nan 0.000 0.443 77 V N -0.381 119.092 119.914 -0.735 0.000 2.307 77 V HA -0.209 3.910 4.120 -0.001 0.000 0.245 77 V C 2.532 178.412 176.094 -0.356 0.000 1.045 77 V CA 1.892 63.676 62.300 -0.859 0.000 1.024 77 V CB -0.944 30.478 31.823 -0.668 0.000 0.651 77 V HN 0.348 nan 8.190 nan 0.000 0.449 78 V N -0.074 119.701 119.914 -0.232 0.000 2.332 78 V HA -0.248 3.871 4.120 -0.001 0.000 0.248 78 V C 2.522 178.555 176.094 -0.101 0.000 1.055 78 V CA 1.994 64.221 62.300 -0.121 0.000 1.038 78 V CB -0.633 31.134 31.823 -0.094 0.000 0.651 78 V HN 0.600 nan 8.190 nan 0.000 0.450 79 E N -0.196 119.926 120.200 -0.130 0.000 2.107 79 E HA -0.203 4.146 4.350 -0.001 0.000 0.191 79 E C 2.400 178.931 176.600 -0.115 0.000 0.982 79 E CA 1.002 57.343 56.400 -0.099 0.000 0.809 79 E CB -0.068 29.579 29.700 -0.089 0.000 0.756 79 E HN 0.385 nan 8.360 nan 0.000 0.459 80 R N -0.126 120.255 120.500 -0.198 0.000 2.062 80 R HA -0.103 4.236 4.340 -0.001 0.000 0.226 80 R C 1.349 177.468 176.300 -0.303 0.000 1.125 80 R CA 1.600 57.516 56.100 -0.307 0.000 0.966 80 R CB -0.155 29.882 30.300 -0.440 0.000 0.861 80 R HN 0.141 nan 8.270 nan 0.000 0.433 81 Y N -2.126 118.165 120.300 -0.016 0.000 2.638 81 Y HA 0.525 5.074 4.550 -0.002 0.000 0.275 81 Y C 0.969 176.855 175.900 -0.024 0.000 1.122 81 Y CA 0.317 58.417 58.100 -0.001 0.000 1.266 81 Y CB 0.649 39.124 38.460 0.024 0.000 1.317 81 Y HN 0.296 nan 8.280 nan 0.000 0.501 82 G N -0.422 108.437 108.800 0.099 0.000 2.316 82 G HA2 0.013 3.973 3.960 -0.001 0.000 0.349 82 G HA3 0.013 3.973 3.960 -0.001 0.000 0.349 82 G C -3.017 171.891 174.900 0.012 0.000 1.274 82 G CA -1.413 43.710 45.100 0.038 0.000 1.018 82 G HN -0.215 nan 8.290 nan 0.000 0.486 83 P HA 0.321 nan 4.420 nan 0.000 0.265 83 P C 0.303 177.599 177.300 -0.007 0.000 1.187 83 P CA -0.252 62.841 63.100 -0.012 0.000 0.766 83 P CB 0.674 32.368 31.700 -0.010 0.000 0.820 84 V N 4.028 123.933 119.914 -0.016 0.000 2.508 84 V HA 0.015 4.134 4.120 -0.001 0.000 0.281 84 V C 1.144 177.233 176.094 -0.008 0.000 1.041 84 V CA 0.695 62.990 62.300 -0.009 0.000 1.016 84 V CB 0.647 32.462 31.823 -0.015 0.000 0.984 84 V HN 0.608 nan 8.190 nan 0.000 0.478 85 D N 2.787 123.183 120.400 -0.007 0.000 2.338 85 D HA 0.092 4.732 4.640 -0.001 0.000 0.224 85 D C 0.194 176.487 176.300 -0.012 0.000 0.967 85 D CA 1.025 55.017 54.000 -0.012 0.000 0.896 85 D CB 1.057 41.847 40.800 -0.017 0.000 1.028 85 D HN 0.375 nan 8.370 nan 0.000 0.493 86 V N 2.262 122.173 119.914 -0.006 0.000 2.531 86 V HA 0.328 4.447 4.120 -0.001 0.000 0.301 86 V C -0.433 175.668 176.094 0.011 0.000 1.034 86 V CA -0.687 61.611 62.300 -0.003 0.000 0.865 86 V CB 2.967 34.786 31.823 -0.006 0.000 0.995 86 V HN 0.051 nan 8.190 nan 0.000 0.424 87 L N 5.746 126.977 121.223 0.013 0.000 2.333 87 L HA 0.710 5.050 4.340 -0.001 0.000 0.280 87 L C -1.226 175.660 176.870 0.027 0.000 1.004 87 L CA -0.534 54.321 54.840 0.024 0.000 0.820 87 L CB 1.970 44.044 42.059 0.024 0.000 1.247 87 L HN 0.459 nan 8.230 nan 0.000 0.416 88 V N 4.404 124.338 119.914 0.033 0.000 2.325 88 V HA 0.264 4.383 4.120 -0.001 0.000 0.280 88 V C -0.157 175.958 176.094 0.035 0.000 1.016 88 V CA -0.637 61.682 62.300 0.031 0.000 0.818 88 V CB 1.476 33.317 31.823 0.029 0.000 1.019 88 V HN 0.740 nan 8.190 nan 0.000 0.434 89 N N 3.663 122.385 118.700 0.036 0.000 2.448 89 N HA 0.147 4.886 4.740 -0.001 0.000 0.250 89 N C 0.867 176.392 175.510 0.026 0.000 1.136 89 N CA -0.182 52.887 53.050 0.031 0.000 0.953 89 N CB 0.421 38.929 38.487 0.035 0.000 1.251 89 N HN 0.689 nan 8.380 nan 0.000 0.502 90 N N 1.996 120.712 118.700 0.025 0.000 2.460 90 N HA 0.111 4.850 4.740 -0.001 0.000 0.193 90 N C -0.050 175.475 175.510 0.025 0.000 1.080 90 N CA -0.183 52.882 53.050 0.025 0.000 0.869 90 N CB 0.386 38.889 38.487 0.027 0.000 1.201 90 N HN 0.457 nan 8.380 nan 0.000 0.457 91 A N 0.208 123.041 122.820 0.021 0.000 2.563 91 A HA 0.471 4.790 4.320 -0.001 0.000 0.256 91 A C 0.629 178.224 177.584 0.019 0.000 1.056 91 A CA 0.855 52.903 52.037 0.019 0.000 0.775 91 A CB -0.856 18.153 19.000 0.014 0.000 0.973 91 A HN 0.459 nan 8.150 nan 0.000 0.516 92 G N 1.420 110.239 108.800 0.031 0.000 2.687 92 G HA2 0.685 4.644 3.960 -0.001 0.000 0.291 92 G HA3 0.685 4.644 3.960 -0.001 0.000 0.291 92 G C -1.030 173.908 174.900 0.063 0.000 1.420 92 G CA -0.695 44.432 45.100 0.045 0.000 0.796 92 G HN 0.906 nan 8.290 nan 0.000 0.485 93 R N 0.338 120.899 120.500 0.101 0.000 2.561 93 R HA 0.457 4.796 4.340 -0.001 0.000 0.266 93 R C -2.988 173.404 176.300 0.154 0.000 1.091 93 R CA -1.332 54.822 56.100 0.090 0.000 0.927 93 R CB 2.915 33.242 30.300 0.046 0.000 1.240 93 R HN 0.489 nan 8.270 nan 0.000 0.449 94 P HA 0.452 nan 4.420 nan 0.000 0.279 94 P C -0.781 176.523 177.300 0.007 0.000 1.276 94 P CA -0.280 62.772 63.100 -0.081 0.000 0.801 94 P CB 1.356 32.937 31.700 -0.199 0.000 1.127 95 G N -1.563 107.235 108.800 -0.005 0.000 2.617 95 G HA2 0.552 4.511 3.960 -0.001 0.000 0.305 95 G HA3 0.552 4.511 3.960 -0.001 0.000 0.305 95 G C -1.020 173.916 174.900 0.059 0.000 1.436 95 G CA 0.002 45.124 45.100 0.037 0.000 1.036 95 G HN 0.769 nan 8.290 nan 0.000 0.589 96 G N -0.822 108.010 108.800 0.053 0.000 2.490 96 G HA2 1.077 5.037 3.960 -0.001 0.000 0.308 96 G HA3 1.077 5.037 3.960 -0.001 0.000 0.308 96 G C -0.041 174.907 174.900 0.079 0.000 1.286 96 G CA 0.589 45.743 45.100 0.089 0.000 0.825 96 G HN 2.451 nan 8.290 nan 0.000 0.479 97 G N -1.998 106.864 108.800 0.103 0.000 2.353 97 G HA2 0.526 4.485 3.960 -0.001 0.000 0.424 97 G HA3 0.526 4.485 3.960 -0.001 0.000 0.424 97 G C -0.004 174.975 174.900 0.133 0.000 1.320 97 G CA 0.383 45.515 45.100 0.052 0.000 0.995 97 G HN 2.213 nan 8.290 nan 0.000 0.580 98 A N 0.001 122.869 122.820 0.080 0.000 2.548 98 A HA 0.521 4.840 4.320 -0.001 0.000 0.247 98 A C 1.720 179.397 177.584 0.156 0.000 1.067 98 A CA 1.546 53.689 52.037 0.177 0.000 0.757 98 A CB -0.106 18.953 19.000 0.098 0.000 0.996 98 A HN 1.571 nan 8.150 nan 0.000 0.504 99 T N 2.882 117.541 114.554 0.175 0.000 2.759 99 T HA -0.149 4.201 4.350 -0.001 0.000 0.269 99 T C 2.105 176.855 174.700 0.083 0.000 1.042 99 T CA 1.978 64.158 62.100 0.134 0.000 1.140 99 T CB -0.189 68.750 68.868 0.118 0.000 0.864 99 T HN 0.918 nan 8.240 nan 0.000 0.455 100 A N 0.975 123.835 122.820 0.067 0.000 2.066 100 A HA -0.020 4.300 4.320 -0.001 0.000 0.218 100 A C 2.121 179.726 177.584 0.035 0.000 1.157 100 A CA 0.946 53.005 52.037 0.037 0.000 0.670 100 A CB -0.095 18.924 19.000 0.033 0.000 0.804 100 A HN 0.261 nan 8.150 nan 0.000 0.453 101 E N -1.111 119.119 120.200 0.050 0.000 2.481 101 E HA 0.167 4.517 4.350 -0.001 0.000 0.198 101 E C -0.109 176.522 176.600 0.051 0.000 1.027 101 E CA -0.296 56.129 56.400 0.042 0.000 0.900 101 E CB 0.085 29.808 29.700 0.038 0.000 0.993 101 E HN 0.542 nan 8.360 nan 0.000 0.482 102 L N 1.820 123.086 121.223 0.071 0.000 2.513 102 L HA 0.072 4.412 4.340 -0.001 0.000 0.272 102 L C 0.153 177.075 176.870 0.087 0.000 1.187 102 L CA -0.067 54.831 54.840 0.096 0.000 0.895 102 L CB 0.539 42.687 42.059 0.149 0.000 1.147 102 L HN -0.057 nan 8.230 nan 0.000 0.483 103 A N 3.728 126.600 122.820 0.086 0.000 2.511 103 A HA 0.004 4.323 4.320 -0.001 0.000 0.242 103 A C 0.967 178.617 177.584 0.110 0.000 1.069 103 A CA 0.228 52.311 52.037 0.078 0.000 0.763 103 A CB 0.166 19.206 19.000 0.067 0.000 1.001 103 A HN 0.956 nan 8.150 nan 0.000 0.498 104 D N 0.758 121.207 120.400 0.082 0.000 2.123 104 D HA -0.167 4.472 4.640 -0.001 0.000 0.196 104 D C 1.607 177.999 176.300 0.153 0.000 0.992 104 D CA 1.867 55.926 54.000 0.097 0.000 0.833 104 D CB 0.212 41.039 40.800 0.046 0.000 0.954 104 D HN 0.614 nan 8.370 nan 0.000 0.455 105 E N -0.281 119.985 120.200 0.110 0.000 2.153 105 E HA -0.137 4.212 4.350 -0.001 0.000 0.194 105 E C 2.075 178.742 176.600 0.112 0.000 0.988 105 E CA 0.275 56.735 56.400 0.101 0.000 0.811 105 E CB -0.305 29.435 29.700 0.066 0.000 0.746 105 E HN 0.324 nan 8.360 nan 0.000 0.466 106 L N 0.801 122.097 121.223 0.121 0.000 2.027 106 L HA -0.129 4.210 4.340 -0.001 0.000 0.206 106 L C 2.133 179.080 176.870 0.129 0.000 1.074 106 L CA 1.709 56.613 54.840 0.107 0.000 0.745 106 L CB -0.914 41.208 42.059 0.104 0.000 0.898 106 L HN 0.297 nan 8.230 nan 0.000 0.433 107 W N 0.288 121.606 121.300 0.030 0.000 2.335 107 W HA -0.245 4.415 4.660 -0.001 0.000 0.311 107 W C 2.187 178.722 176.519 0.026 0.000 1.213 107 W CA 2.050 59.414 57.345 0.031 0.000 1.274 107 W CB -0.523 28.952 29.460 0.025 0.000 1.148 107 W HN 0.206 nan 8.180 nan 0.000 0.498 108 L N 0.469 121.853 121.223 0.268 0.000 2.012 108 L HA -0.260 4.080 4.340 -0.001 0.000 0.210 108 L C 2.309 179.190 176.870 0.017 0.000 1.073 108 L CA 2.210 57.145 54.840 0.159 0.000 0.748 108 L CB -1.194 40.965 42.059 0.167 0.000 0.891 108 L HN -0.051 nan 8.230 nan 0.000 0.431 109 D N -0.467 119.944 120.400 0.019 0.000 2.097 109 D HA -0.162 4.477 4.640 -0.001 0.000 0.195 109 D C 2.171 178.442 176.300 -0.048 0.000 0.989 109 D CA 0.982 54.980 54.000 -0.004 0.000 0.827 109 D CB 0.201 41.010 40.800 0.014 0.000 0.966 109 D HN -0.019 nan 8.370 nan 0.000 0.456 110 V N -0.152 119.710 119.914 -0.086 0.000 2.287 110 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 110 V C 2.487 178.466 176.094 -0.191 0.000 1.053 110 V CA 1.311 63.538 62.300 -0.123 0.000 1.027 110 V CB -0.385 31.344 31.823 -0.156 0.000 0.646 110 V HN 0.186 nan 8.190 nan 0.000 0.447 111 V N -0.609 119.126 119.914 -0.297 0.000 2.358 111 V HA -0.235 3.884 4.120 -0.001 0.000 0.246 111 V C 2.449 178.463 176.094 -0.133 0.000 1.047 111 V CA 1.968 64.103 62.300 -0.274 0.000 1.035 111 V CB -0.539 31.087 31.823 -0.327 0.000 0.658 111 V HN 0.583 nan 8.190 nan 0.000 0.452 112 E N -0.163 119.988 120.200 -0.082 0.000 2.077 112 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 112 E C 2.306 178.883 176.600 -0.038 0.000 0.989 112 E CA 1.901 58.279 56.400 -0.036 0.000 0.800 112 E CB -0.101 29.593 29.700 -0.009 0.000 0.746 112 E HN 0.620 nan 8.360 nan 0.000 0.452 113 T N 0.603 115.131 114.554 -0.043 0.000 2.698 113 T HA -0.082 4.267 4.350 -0.001 0.000 0.260 113 T C 1.575 176.250 174.700 -0.042 0.000 1.044 113 T CA 1.332 63.413 62.100 -0.031 0.000 1.149 113 T CB -0.314 68.543 68.868 -0.017 0.000 0.864 113 T HN 0.237 nan 8.240 nan 0.000 0.419 114 N N 0.500 119.162 118.700 -0.063 0.000 2.216 114 N HA 0.122 4.861 4.740 -0.001 0.000 0.183 114 N C 1.823 177.275 175.510 -0.097 0.000 1.017 114 N CA 0.574 53.577 53.050 -0.078 0.000 0.861 114 N CB 0.119 38.539 38.487 -0.111 0.000 0.986 114 N HN 0.176 nan 8.380 nan 0.000 0.428 115 L N 0.343 121.499 121.223 -0.111 0.000 2.356 115 L HA 0.052 4.391 4.340 -0.001 0.000 0.193 115 L C 1.826 178.622 176.870 -0.123 0.000 1.087 115 L CA 0.940 55.707 54.840 -0.121 0.000 0.817 115 L CB -0.447 41.540 42.059 -0.120 0.000 1.035 115 L HN 0.055 nan 8.230 nan 0.000 0.482 116 T N -0.104 114.405 114.554 -0.076 0.000 2.788 116 T HA -0.116 4.233 4.350 -0.001 0.000 0.268 116 T C 1.589 176.292 174.700 0.006 0.000 1.044 116 T CA 1.235 63.330 62.100 -0.007 0.000 1.139 116 T CB -0.510 68.367 68.868 0.016 0.000 0.867 116 T HN 0.579 nan 8.240 nan 0.000 0.454 117 G N 0.919 109.698 108.800 -0.036 0.000 2.422 117 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.218 117 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.218 117 G C 1.679 176.535 174.900 -0.073 0.000 1.146 117 G CA 0.712 45.786 45.100 -0.043 0.000 0.769 117 G HN 0.435 nan 8.290 nan 0.000 0.547 118 V N 0.568 120.422 119.914 -0.099 0.000 2.295 118 V HA -0.140 3.979 4.120 -0.001 0.000 0.246 118 V C 2.326 178.293 176.094 -0.211 0.000 1.049 118 V CA 1.868 64.094 62.300 -0.123 0.000 1.024 118 V CB -0.664 31.078 31.823 -0.136 0.000 0.648 118 V HN 0.409 nan 8.190 nan 0.000 0.447 119 F N 1.554 121.184 119.950 -0.534 0.000 2.102 119 F HA -0.182 4.344 4.527 -0.001 0.000 0.298 119 F C 2.539 178.226 175.800 -0.189 0.000 1.105 119 F CA 1.813 59.463 58.000 -0.583 0.000 1.239 119 F CB -0.466 38.204 39.000 -0.550 0.000 0.991 119 F HN -0.045 nan 8.300 nan 0.000 0.474 120 R N -0.088 120.152 120.500 -0.434 0.000 2.081 120 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 120 R C 2.173 178.293 176.300 -0.300 0.000 1.131 120 R CA 1.709 57.532 56.100 -0.460 0.000 0.960 120 R CB -0.725 29.460 30.300 -0.191 0.000 0.856 120 R HN 0.291 nan 8.270 nan 0.000 0.436 121 V N 0.556 120.365 119.914 -0.175 0.000 2.379 121 V HA -0.217 3.902 4.120 -0.001 0.000 0.245 121 V C 2.613 178.655 176.094 -0.086 0.000 1.044 121 V CA 2.194 64.433 62.300 -0.103 0.000 1.036 121 V CB -0.716 31.078 31.823 -0.048 0.000 0.664 121 V HN 0.560 nan 8.190 nan 0.000 0.453 122 T N -1.074 113.446 114.554 -0.057 0.000 2.821 122 T HA -0.276 4.073 4.350 -0.001 0.000 0.267 122 T C 1.881 176.568 174.700 -0.021 0.000 1.046 122 T CA 1.838 63.950 62.100 0.021 0.000 1.139 122 T CB -0.320 68.659 68.868 0.184 0.000 0.871 122 T HN 0.484 nan 8.240 nan 0.000 0.454 123 K N 0.476 120.792 120.400 -0.141 0.000 2.026 123 K HA -0.180 4.139 4.320 -0.001 0.000 0.208 123 K C 2.607 179.132 176.600 -0.125 0.000 1.048 123 K CA 1.599 57.779 56.287 -0.179 0.000 0.929 123 K CB -0.212 31.992 32.500 -0.493 0.000 0.713 123 K HN 0.313 nan 8.250 nan 0.000 0.439 124 Q N 0.141 119.856 119.800 -0.140 0.000 2.172 124 Q HA -0.035 4.304 4.340 -0.001 0.000 0.200 124 Q C 1.806 177.768 176.000 -0.064 0.000 0.964 124 Q CA 0.949 56.695 55.803 -0.095 0.000 0.855 124 Q CB 0.263 28.944 28.738 -0.096 0.000 0.918 124 Q HN 0.161 nan 8.270 nan 0.000 0.444 125 V N 0.015 119.898 119.914 -0.053 0.000 2.548 125 V HA -0.199 3.920 4.120 -0.001 0.000 0.249 125 V C 1.986 178.065 176.094 -0.026 0.000 1.055 125 V CA 1.201 63.480 62.300 -0.035 0.000 1.065 125 V CB -0.387 31.424 31.823 -0.020 0.000 0.681 125 V HN 0.360 nan 8.190 nan 0.000 0.462 126 L N -0.848 120.363 121.223 -0.020 0.000 2.027 126 L HA -0.119 4.220 4.340 -0.001 0.000 0.206 126 L C 2.623 179.483 176.870 -0.015 0.000 1.074 126 L CA 1.417 56.251 54.840 -0.010 0.000 0.745 126 L CB -0.511 41.550 42.059 0.004 0.000 0.898 126 L HN 0.255 nan 8.230 nan 0.000 0.433 127 K N 0.093 120.479 120.400 -0.023 0.000 2.049 127 K HA 0.085 4.404 4.320 -0.001 0.000 0.214 127 K C 2.103 178.687 176.600 -0.027 0.000 1.026 127 K CA 1.177 57.451 56.287 -0.022 0.000 0.954 127 K CB -0.852 31.634 32.500 -0.024 0.000 0.838 127 K HN 0.102 nan 8.250 nan 0.000 0.450 128 A N 1.191 123.990 122.820 -0.035 0.000 1.978 128 A HA -0.102 4.218 4.320 -0.001 0.000 0.220 128 A C 2.245 179.803 177.584 -0.043 0.000 1.170 128 A CA 2.204 54.218 52.037 -0.039 0.000 0.636 128 A CB -1.184 17.788 19.000 -0.046 0.000 0.810 128 A HN 0.500 nan 8.150 nan 0.000 0.448 129 G N -1.218 107.556 108.800 -0.044 0.000 2.625 129 G HA2 0.294 4.253 3.960 -0.001 0.000 0.214 129 G HA3 0.294 4.253 3.960 -0.001 0.000 0.214 129 G C 1.160 176.040 174.900 -0.033 0.000 1.132 129 G CA 0.604 45.677 45.100 -0.045 0.000 0.782 129 G HN 1.673 nan 8.290 nan 0.000 0.538 130 G N -0.304 108.479 108.800 -0.027 0.000 2.350 130 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.298 130 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.298 130 G C 0.651 175.541 174.900 -0.017 0.000 1.037 130 G CA 0.743 45.830 45.100 -0.021 0.000 1.074 130 G HN 0.477 nan 8.290 nan 0.000 0.511 131 M N -0.752 118.839 119.600 -0.016 0.000 2.653 131 M HA 0.321 4.800 4.480 -0.001 0.000 0.259 131 M C 2.180 178.473 176.300 -0.012 0.000 1.244 131 M CA 0.069 55.361 55.300 -0.013 0.000 1.163 131 M CB -0.068 32.525 32.600 -0.012 0.000 1.309 131 M HN 0.275 nan 8.290 nan 0.000 0.509 132 L N 1.441 122.658 121.223 -0.010 0.000 2.005 132 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 132 L C 2.239 179.104 176.870 -0.008 0.000 1.072 132 L CA 2.358 57.193 54.840 -0.008 0.000 0.744 132 L CB -1.179 40.877 42.059 -0.005 0.000 0.895 132 L HN 0.501 nan 8.230 nan 0.000 0.433 133 E N -0.819 119.376 120.200 -0.008 0.000 2.347 133 E HA -0.246 4.103 4.350 -0.001 0.000 0.196 133 E C 2.104 178.699 176.600 -0.009 0.000 1.008 133 E CA 0.638 57.033 56.400 -0.008 0.000 0.852 133 E CB -0.306 29.389 29.700 -0.008 0.000 0.783 133 E HN 0.369 nan 8.360 nan 0.000 0.505 134 R N 0.929 121.424 120.500 -0.010 0.000 2.240 134 R HA 0.024 4.364 4.340 -0.001 0.000 0.203 134 R C 1.009 177.302 176.300 -0.011 0.000 1.011 134 R CA 0.807 56.901 56.100 -0.010 0.000 1.007 134 R CB -0.228 30.066 30.300 -0.011 0.000 0.911 134 R HN 0.284 nan 8.270 nan 0.000 0.468 135 G N 0.941 109.735 108.800 -0.011 0.000 2.323 135 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.292 135 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.292 135 G C -0.171 174.720 174.900 -0.015 0.000 1.040 135 G CA 1.060 46.152 45.100 -0.012 0.000 0.942 135 G HN 0.496 nan 8.290 nan 0.000 0.506 136 T N -1.776 112.768 114.554 -0.016 0.000 2.957 136 T HA 0.822 5.171 4.350 -0.001 0.000 0.336 136 T C -0.146 174.542 174.700 -0.019 0.000 1.462 136 T CA 0.965 63.054 62.100 -0.018 0.000 1.073 136 T CB 1.441 70.298 68.868 -0.018 0.000 1.319 136 T HN 2.178 nan 8.240 nan 0.000 0.485 137 G N 2.075 110.861 108.800 -0.023 0.000 2.347 137 G HA2 0.482 4.441 3.960 -0.001 0.000 0.303 137 G HA3 0.482 4.441 3.960 -0.001 0.000 0.303 137 G C -2.131 172.752 174.900 -0.027 0.000 1.481 137 G CA -0.972 44.115 45.100 -0.022 0.000 0.914 137 G HN 0.731 nan 8.290 nan 0.000 0.638 138 R N 0.027 120.512 120.500 -0.025 0.000 2.532 138 R HA 0.710 5.049 4.340 -0.001 0.000 0.297 138 R C -0.886 175.404 176.300 -0.016 0.000 0.984 138 R CA -0.791 55.291 56.100 -0.031 0.000 0.884 138 R CB 1.510 31.785 30.300 -0.041 0.000 1.182 138 R HN 0.624 nan 8.270 nan 0.000 0.442 139 I N 5.472 126.034 120.570 -0.012 0.000 2.447 139 I HA 0.448 4.617 4.170 -0.001 0.000 0.287 139 I C -1.538 174.585 176.117 0.009 0.000 1.023 139 I CA -0.739 60.566 61.300 0.007 0.000 1.083 139 I CB 1.847 39.859 38.000 0.020 0.000 1.245 139 I HN 0.351 nan 8.210 nan 0.000 0.434 140 V N 7.831 127.755 119.914 0.017 0.000 2.444 140 V HA 0.476 4.596 4.120 -0.001 0.000 0.294 140 V C -0.200 175.914 176.094 0.033 0.000 1.022 140 V CA -0.847 61.464 62.300 0.018 0.000 0.850 140 V CB 1.844 33.673 31.823 0.009 0.000 0.992 140 V HN 0.648 nan 8.190 nan 0.000 0.426 141 N N 4.630 123.354 118.700 0.039 0.000 2.421 141 N HA 0.469 5.209 4.740 -0.001 0.000 0.285 141 N C -0.717 174.806 175.510 0.023 0.000 1.027 141 N CA -0.575 52.503 53.050 0.046 0.000 0.918 141 N CB 2.186 40.720 38.487 0.079 0.000 1.152 141 N HN 0.413 nan 8.380 nan 0.000 0.485 142 I N 2.086 122.667 120.570 0.018 0.000 2.291 142 I HA 0.218 4.387 4.170 -0.001 0.000 0.292 142 I C 1.106 177.220 176.117 -0.006 0.000 1.064 142 I CA -0.268 61.038 61.300 0.009 0.000 1.269 142 I CB -0.168 37.844 38.000 0.019 0.000 1.418 142 I HN 0.488 nan 8.210 nan 0.000 0.485 143 A N 5.274 128.079 122.820 -0.026 0.000 3.563 143 A HA 0.793 5.112 4.320 -0.001 0.000 0.195 143 A C 0.439 177.987 177.584 -0.060 0.000 1.891 143 A CA 0.077 52.075 52.037 -0.065 0.000 1.864 143 A CB 0.688 19.635 19.000 -0.088 0.000 1.323 143 A HN 0.619 nan 8.150 nan 0.000 0.390 144 S N -3.927 111.718 115.700 -0.091 0.000 2.686 144 S HA 0.316 4.786 4.470 -0.001 0.000 0.273 144 S C 0.443 174.971 174.600 -0.119 0.000 1.060 144 S CA 0.622 58.786 58.200 -0.060 0.000 0.845 144 S CB 0.093 63.308 63.200 0.025 0.000 1.086 144 S HN 1.388 nan 8.310 nan 0.000 0.461 145 T N -0.006 114.476 114.554 -0.121 0.000 3.035 145 T HA 0.148 4.497 4.350 -0.001 0.000 0.268 145 T C 1.838 176.464 174.700 -0.122 0.000 1.109 145 T CA 1.337 63.337 62.100 -0.167 0.000 1.119 145 T CB -0.804 67.948 68.868 -0.192 0.000 0.900 145 T HN 1.034 nan 8.240 nan 0.000 0.503 146 G N 0.792 109.568 108.800 -0.041 0.000 2.679 146 G HA2 0.246 4.206 3.960 -0.001 0.000 0.212 146 G HA3 0.246 4.206 3.960 -0.001 0.000 0.212 146 G C 1.336 176.232 174.900 -0.007 0.000 1.137 146 G CA 0.230 45.364 45.100 0.057 0.000 0.787 146 G HN 0.626 nan 8.290 nan 0.000 0.534 147 G N -0.419 108.255 108.800 -0.211 0.000 3.042 147 G HA2 0.210 4.169 3.960 -0.001 0.000 0.212 147 G HA3 0.210 4.169 3.960 -0.001 0.000 0.212 147 G C 1.349 175.653 174.900 -0.992 0.000 1.166 147 G CA 0.128 44.949 45.100 -0.465 0.000 0.767 147 G HN 0.447 nan 8.290 nan 0.000 0.546 148 K N -0.988 119.045 120.400 -0.612 0.000 2.462 148 K HA 0.167 4.486 4.320 -0.001 0.000 0.201 148 K C 0.799 177.401 176.600 0.004 0.000 1.268 148 K CA 0.104 56.119 56.287 -0.454 0.000 0.933 148 K CB 0.566 32.716 32.500 -0.584 0.000 1.162 148 K HN 0.462 nan 8.250 nan 0.000 0.527 149 Q N -0.494 119.364 119.800 0.096 0.000 2.458 149 Q HA 0.550 4.890 4.340 -0.001 0.000 0.282 149 Q C -0.344 175.807 176.000 0.252 0.000 1.106 149 Q CA -1.286 54.641 55.803 0.207 0.000 0.814 149 Q CB 1.685 30.480 28.738 0.095 0.000 1.425 149 Q HN -0.002 nan 8.270 nan 0.000 0.437 150 G N 0.252 109.149 108.800 0.163 0.000 2.444 150 G HA2 0.458 4.417 3.960 -0.001 0.000 0.268 150 G HA3 0.458 4.417 3.960 -0.001 0.000 0.268 150 G C -0.787 174.171 174.900 0.096 0.000 1.203 150 G CA -0.552 44.612 45.100 0.108 0.000 0.835 150 G HN 0.349 nan 8.290 nan 0.000 0.543 151 V N 2.992 122.971 119.914 0.109 0.000 2.350 151 V HA 0.213 4.333 4.120 -0.001 0.000 0.285 151 V C 0.553 176.694 176.094 0.078 0.000 1.014 151 V CA -0.873 61.493 62.300 0.110 0.000 0.831 151 V CB 1.246 33.168 31.823 0.165 0.000 1.000 151 V HN 0.662 nan 8.190 nan 0.000 0.433 152 V N 6.830 126.762 119.914 0.028 0.000 2.617 152 V HA 0.129 4.248 4.120 -0.001 0.000 0.304 152 V C 1.107 177.188 176.094 -0.023 0.000 1.040 152 V CA 0.805 63.052 62.300 -0.088 0.000 1.149 152 V CB -0.553 31.170 31.823 -0.166 0.000 0.914 152 V HN 1.075 nan 8.190 nan 0.000 0.487 153 H N 2.540 121.666 119.070 0.092 0.000 3.109 153 H HA -0.185 4.371 4.556 -0.001 0.000 0.245 153 H C 0.619 176.001 175.328 0.090 0.000 1.187 153 H CA 1.070 57.172 56.048 0.089 0.000 1.136 153 H CB -1.692 28.121 29.762 0.085 0.000 1.243 153 H HN 1.095 nan 8.280 nan 0.000 0.328 154 A N -0.604 122.329 122.820 0.188 0.000 2.806 154 A HA 0.737 5.056 4.320 -0.001 0.000 0.266 154 A C 1.685 179.390 177.584 0.201 0.000 0.926 154 A CA 0.731 52.878 52.037 0.184 0.000 1.068 154 A CB 0.062 19.162 19.000 0.165 0.000 1.189 154 A HN 0.393 nan 8.150 nan 0.000 0.481 155 A N 2.177 125.109 122.820 0.188 0.000 1.873 155 A HA -0.056 4.263 4.320 -0.001 0.000 0.218 155 A C 0.442 178.130 177.584 0.173 0.000 1.193 155 A CA 2.267 54.424 52.037 0.199 0.000 0.629 155 A CB -1.292 17.859 19.000 0.251 0.000 0.826 155 A HN 0.475 nan 8.150 nan 0.000 0.447 156 P HA -0.206 nan 4.420 nan 0.000 0.217 156 P C 1.523 178.702 177.300 -0.203 0.000 1.150 156 P CA 1.562 64.496 63.100 -0.277 0.000 0.832 156 P CB -0.277 31.299 31.700 -0.208 0.000 0.787 157 Y N 1.578 121.812 120.300 -0.111 0.000 2.114 157 Y HA -0.180 4.370 4.550 -0.001 0.000 0.284 157 Y C 2.651 178.532 175.900 -0.032 0.000 1.143 157 Y CA 2.089 60.147 58.100 -0.071 0.000 1.135 157 Y CB -0.931 37.520 38.460 -0.014 0.000 0.980 157 Y HN -0.110 nan 8.280 nan 0.000 0.499 158 S N 0.181 115.910 115.700 0.048 0.000 2.368 158 S HA -0.218 4.252 4.470 -0.001 0.000 0.225 158 S C 2.260 176.862 174.600 0.004 0.000 1.030 158 S CA 1.077 59.305 58.200 0.046 0.000 0.999 158 S CB -0.860 62.400 63.200 0.100 0.000 0.844 158 S HN 0.645 nan 8.310 nan 0.000 0.459 159 A N 1.866 124.647 122.820 -0.064 0.000 1.865 159 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 159 A C 2.405 179.930 177.584 -0.098 0.000 1.191 159 A CA 2.266 54.263 52.037 -0.066 0.000 0.623 159 A CB -1.204 17.770 19.000 -0.042 0.000 0.826 159 A HN 0.643 nan 8.150 nan 0.000 0.444 160 S N -0.319 115.244 115.700 -0.228 0.000 2.356 160 S HA -0.204 4.265 4.470 -0.001 0.000 0.223 160 S C 1.900 176.392 174.600 -0.180 0.000 1.032 160 S CA 1.750 59.814 58.200 -0.227 0.000 1.005 160 S CB -0.350 62.676 63.200 -0.291 0.000 0.867 160 S HN 0.364 nan 8.310 nan 0.000 0.449 161 K N 0.832 121.075 120.400 -0.263 0.000 2.097 161 K HA 0.067 4.386 4.320 -0.001 0.000 0.205 161 K C 2.183 178.720 176.600 -0.104 0.000 1.050 161 K CA 1.496 57.636 56.287 -0.245 0.000 0.938 161 K CB -0.707 31.539 32.500 -0.423 0.000 0.718 161 K HN 0.627 nan 8.250 nan 0.000 0.442 162 H N -1.328 117.666 119.070 -0.126 0.000 2.387 162 H HA -0.063 4.492 4.556 -0.001 0.000 0.299 162 H C 1.878 177.191 175.328 -0.025 0.000 1.090 162 H CA 1.406 57.423 56.048 -0.052 0.000 1.332 162 H CB 0.045 29.795 29.762 -0.020 0.000 1.386 162 H HN 0.359 nan 8.280 nan 0.000 0.516 163 G N 0.380 109.228 108.800 0.081 0.000 2.422 163 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.218 163 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.218 163 G C 1.874 176.812 174.900 0.063 0.000 1.146 163 G CA 0.937 46.069 45.100 0.053 0.000 0.769 163 G HN 0.384 nan 8.290 nan 0.000 0.547 164 V N 0.295 120.222 119.914 0.022 0.000 2.515 164 V HA -0.098 4.021 4.120 -0.001 0.000 0.250 164 V C 2.769 178.924 176.094 0.102 0.000 1.058 164 V CA 1.922 64.263 62.300 0.068 0.000 1.064 164 V CB -0.203 31.621 31.823 0.002 0.000 0.675 164 V HN 0.164 nan 8.190 nan 0.000 0.461 165 V N 1.304 121.233 119.914 0.024 0.000 2.358 165 V HA -0.088 4.032 4.120 -0.001 0.000 0.246 165 V C 2.801 178.920 176.094 0.042 0.000 1.047 165 V CA 2.122 64.423 62.300 0.001 0.000 1.035 165 V CB -1.391 30.385 31.823 -0.078 0.000 0.658 165 V HN 0.651 nan 8.190 nan 0.000 0.452 166 G N -0.997 107.846 108.800 0.072 0.000 2.418 166 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.217 166 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.217 166 G C 1.608 176.568 174.900 0.101 0.000 1.158 166 G CA 1.006 46.155 45.100 0.082 0.000 0.771 166 G HN 0.505 nan 8.290 nan 0.000 0.545 167 F N 1.900 121.851 119.950 0.002 0.000 2.134 167 F HA -0.096 4.430 4.527 -0.002 0.000 0.299 167 F C 2.871 178.681 175.800 0.017 0.000 1.097 167 F CA 2.049 60.056 58.000 0.012 0.000 1.264 167 F CB -0.225 38.790 39.000 0.026 0.000 1.001 167 F HN 0.111 nan 8.300 nan 0.000 0.479 168 T N 0.750 115.317 114.554 0.023 0.000 2.674 168 T HA -0.208 4.141 4.350 -0.001 0.000 0.265 168 T C 1.873 176.501 174.700 -0.121 0.000 1.039 168 T CA 1.871 63.927 62.100 -0.073 0.000 1.150 168 T CB -0.261 68.618 68.868 0.018 0.000 0.864 168 T HN 0.255 nan 8.240 nan 0.000 0.427 169 K N 1.127 121.487 120.400 -0.066 0.000 2.026 169 K HA 0.022 4.342 4.320 -0.001 0.000 0.208 169 K C 2.726 179.271 176.600 -0.092 0.000 1.048 169 K CA 1.195 57.447 56.287 -0.059 0.000 0.929 169 K CB -0.348 32.140 32.500 -0.021 0.000 0.713 169 K HN 0.277 nan 8.250 nan 0.000 0.439 170 A N 1.802 124.554 122.820 -0.113 0.000 1.865 170 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 170 A C 2.149 179.621 177.584 -0.187 0.000 1.191 170 A CA 1.293 53.254 52.037 -0.125 0.000 0.623 170 A CB -0.744 18.194 19.000 -0.104 0.000 0.826 170 A HN 0.248 nan 8.150 nan 0.000 0.444 171 L N -0.821 120.195 121.223 -0.345 0.000 2.056 171 L HA -0.112 4.228 4.340 -0.001 0.000 0.207 171 L C 2.673 179.427 176.870 -0.194 0.000 1.078 171 L CA 1.471 56.105 54.840 -0.343 0.000 0.749 171 L CB -0.841 40.854 42.059 -0.607 0.000 0.901 171 L HN 0.499 nan 8.230 nan 0.000 0.433 172 G N 0.068 108.767 108.800 -0.169 0.000 2.446 172 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.217 172 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.217 172 G C 1.556 176.411 174.900 -0.075 0.000 1.168 172 G CA 0.853 45.893 45.100 -0.101 0.000 0.771 172 G HN 0.340 nan 8.290 nan 0.000 0.551 173 L N 0.207 121.387 121.223 -0.072 0.000 2.083 173 L HA -0.060 4.279 4.340 -0.001 0.000 0.209 173 L C 2.773 179.615 176.870 -0.047 0.000 1.083 173 L CA 1.528 56.338 54.840 -0.050 0.000 0.752 173 L CB -0.379 41.654 42.059 -0.043 0.000 0.899 173 L HN 0.408 nan 8.230 nan 0.000 0.433 174 E N 0.793 120.957 120.200 -0.061 0.000 2.106 174 E HA -0.187 4.163 4.350 -0.001 0.000 0.192 174 E C 1.809 178.385 176.600 -0.040 0.000 0.984 174 E CA 0.963 57.334 56.400 -0.048 0.000 0.806 174 E CB 0.099 29.765 29.700 -0.056 0.000 0.750 174 E HN 0.512 nan 8.360 nan 0.000 0.458 175 L N 0.105 121.299 121.223 -0.048 0.000 2.700 175 L HA 0.319 4.658 4.340 -0.001 0.000 0.234 175 L C 2.020 178.869 176.870 -0.034 0.000 1.156 175 L CA 0.089 54.906 54.840 -0.038 0.000 0.946 175 L CB 0.333 42.367 42.059 -0.042 0.000 1.216 175 L HN 0.118 nan 8.230 nan 0.000 0.493 176 A N 1.815 124.614 122.820 -0.034 0.000 1.986 176 A HA -0.223 4.097 4.320 -0.001 0.000 0.220 176 A C 2.299 179.870 177.584 -0.023 0.000 1.171 176 A CA 1.890 53.910 52.037 -0.029 0.000 0.640 176 A CB -0.393 18.591 19.000 -0.026 0.000 0.811 176 A HN 0.641 nan 8.150 nan 0.000 0.451 177 R N -0.343 120.145 120.500 -0.020 0.000 2.310 177 R HA 0.059 4.398 4.340 -0.001 0.000 0.202 177 R C 1.357 177.647 176.300 -0.016 0.000 0.933 177 R CA 1.236 57.326 56.100 -0.016 0.000 1.054 177 R CB -0.779 29.513 30.300 -0.013 0.000 0.985 177 R HN 0.457 nan 8.270 nan 0.000 0.489 178 T N -4.328 110.215 114.554 -0.018 0.000 3.040 178 T HA 0.296 4.646 4.350 -0.001 0.000 0.252 178 T C 1.530 176.219 174.700 -0.018 0.000 1.064 178 T CA 0.462 62.552 62.100 -0.017 0.000 1.110 178 T CB 0.607 69.465 68.868 -0.017 0.000 0.921 178 T HN 0.401 nan 8.240 nan 0.000 0.480 179 G N 1.179 109.967 108.800 -0.021 0.000 2.192 179 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.193 179 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.193 179 G C -0.079 174.805 174.900 -0.027 0.000 0.999 179 G CA -0.202 44.885 45.100 -0.023 0.000 0.659 179 G HN 0.611 nan 8.290 nan 0.000 0.503 180 I N 2.563 123.117 120.570 -0.027 0.000 2.359 180 I HA 0.526 4.696 4.170 -0.001 0.000 0.294 180 I C 0.706 176.802 176.117 -0.035 0.000 0.987 180 I CA -0.283 61.000 61.300 -0.029 0.000 1.225 180 I CB 1.847 39.832 38.000 -0.025 0.000 1.366 180 I HN 0.234 nan 8.210 nan 0.000 0.466 181 T N 3.053 117.584 114.554 -0.039 0.000 2.888 181 T HA 0.737 5.087 4.350 -0.001 0.000 0.284 181 T C -0.588 174.087 174.700 -0.041 0.000 1.017 181 T CA -0.730 61.344 62.100 -0.044 0.000 1.022 181 T CB 1.898 70.734 68.868 -0.053 0.000 1.013 181 T HN 0.222 nan 8.240 nan 0.000 0.465 182 V N 3.034 122.921 119.914 -0.045 0.000 2.483 182 V HA 0.585 4.704 4.120 -0.001 0.000 0.297 182 V C -0.624 175.449 176.094 -0.035 0.000 1.027 182 V CA -0.823 61.452 62.300 -0.042 0.000 0.855 182 V CB 1.102 32.880 31.823 -0.075 0.000 0.995 182 V HN 1.050 nan 8.190 nan 0.000 0.424 183 N N 1.692 120.382 118.700 -0.018 0.000 2.647 183 N HA 0.887 5.626 4.740 -0.001 0.000 0.266 183 N C -0.980 174.532 175.510 0.003 0.000 1.373 183 N CA -0.597 52.446 53.050 -0.011 0.000 0.807 183 N CB 2.238 40.719 38.487 -0.011 0.000 1.513 183 N HN 0.870 nan 8.380 nan 0.000 0.505 184 A N 0.427 123.247 122.820 -0.001 0.000 2.365 184 A HA 0.719 5.038 4.320 -0.001 0.000 0.318 184 A C -1.173 176.405 177.584 -0.010 0.000 1.091 184 A CA -0.539 51.497 52.037 -0.002 0.000 0.763 184 A CB 0.993 19.986 19.000 -0.012 0.000 1.248 184 A HN 0.369 nan 8.150 nan 0.000 0.442 185 V N 0.967 120.876 119.914 -0.007 0.000 2.398 185 V HA 0.306 4.426 4.120 -0.001 0.000 0.286 185 V C -0.487 175.589 176.094 -0.029 0.000 1.026 185 V CA -0.462 61.832 62.300 -0.009 0.000 0.868 185 V CB 1.159 32.988 31.823 0.010 0.000 0.982 185 V HN 0.942 nan 8.190 nan 0.000 0.443 186 C N 7.282 126.551 119.300 -0.052 0.000 2.242 186 C HA 0.433 4.892 4.460 -0.001 0.000 0.317 186 C C -2.330 172.618 174.990 -0.070 0.000 1.087 186 C CA -1.492 57.480 59.018 -0.076 0.000 1.535 186 C CB -0.115 27.549 27.740 -0.127 0.000 1.893 186 C HN 0.624 nan 8.230 nan 0.000 0.426 187 P HA 0.308 nan 4.420 nan 0.000 0.275 187 P C 0.520 177.774 177.300 -0.077 0.000 1.228 187 P CA 0.545 63.624 63.100 -0.035 0.000 0.786 187 P CB 0.865 32.568 31.700 0.005 0.000 0.927 188 G N 1.229 109.966 108.800 -0.105 0.000 2.975 188 G HA2 0.261 4.221 3.960 -0.001 0.000 0.159 188 G HA3 0.261 4.221 3.960 -0.001 0.000 0.159 188 G C -0.795 173.992 174.900 -0.188 0.000 1.525 188 G CA -0.395 44.557 45.100 -0.248 0.000 1.075 188 G HN 0.308 nan 8.290 nan 0.000 0.574 189 F N 0.440 120.394 119.950 0.007 0.000 2.466 189 F HA 0.426 4.952 4.527 -0.001 0.000 0.363 189 F C 0.641 176.555 175.800 0.189 0.000 1.109 189 F CA -0.554 57.486 58.000 0.066 0.000 1.161 189 F CB 0.986 39.946 39.000 -0.067 0.000 1.117 189 F HN 0.101 nan 8.300 nan 0.000 0.539 190 V N 3.844 123.967 119.914 0.349 0.000 2.495 190 V HA 0.463 4.582 4.120 -0.001 0.000 0.298 190 V C -0.185 175.979 176.094 0.117 0.000 1.031 190 V CA -0.876 61.567 62.300 0.238 0.000 0.871 190 V CB 1.677 33.572 31.823 0.120 0.000 0.988 190 V HN 0.641 nan 8.190 nan 0.000 0.432 191 E N 4.679 124.879 120.200 0.000 0.000 1.909 191 E HA 0.287 4.636 4.350 -0.001 0.000 0.253 191 E C 0.144 176.679 176.600 -0.108 0.000 1.268 191 E CA 0.758 57.019 56.400 -0.232 0.000 0.999 191 E CB -0.460 29.137 29.700 -0.172 0.000 1.072 191 E HN 1.052 nan 8.360 nan 0.000 0.428 192 T N 0.643 115.138 114.554 -0.098 0.000 2.838 192 T HA 0.467 4.816 4.350 -0.001 0.000 0.292 192 T C -1.954 172.716 174.700 -0.050 0.000 1.113 192 T CA -1.842 60.230 62.100 -0.045 0.000 1.008 192 T CB 1.388 70.251 68.868 -0.007 0.000 1.259 192 T HN -0.061 nan 8.240 nan 0.000 0.520 193 P HA -0.096 nan 4.420 nan 0.000 0.217 193 P C 1.574 178.864 177.300 -0.017 0.000 1.151 193 P CA 1.131 64.219 63.100 -0.021 0.000 0.849 193 P CB -0.103 31.591 31.700 -0.010 0.000 0.787 194 M N -0.874 118.719 119.600 -0.011 0.000 2.108 194 M HA -0.129 4.350 4.480 -0.001 0.000 0.261 194 M C 2.046 178.346 176.300 -0.000 0.000 1.066 194 M CA 1.891 57.188 55.300 -0.005 0.000 1.107 194 M CB -1.532 31.068 32.600 0.000 0.000 1.356 194 M HN -0.145 nan 8.290 nan 0.000 0.406 195 A N -0.784 122.026 122.820 -0.017 0.000 1.933 195 A HA -0.008 4.311 4.320 -0.001 0.000 0.218 195 A C 2.319 179.877 177.584 -0.042 0.000 1.175 195 A CA 1.973 53.989 52.037 -0.036 0.000 0.628 195 A CB -1.148 17.722 19.000 -0.217 0.000 0.814 195 A HN 0.517 nan 8.150 nan 0.000 0.444 196 A N -0.886 121.905 122.820 -0.048 0.000 1.929 196 A HA -0.024 4.295 4.320 -0.001 0.000 0.216 196 A C 2.442 180.046 177.584 0.034 0.000 1.176 196 A CA 1.924 53.958 52.037 -0.006 0.000 0.628 196 A CB -0.861 18.130 19.000 -0.015 0.000 0.816 196 A HN 0.590 nan 8.150 nan 0.000 0.444 197 S N -0.335 115.382 115.700 0.027 0.000 2.359 197 S HA -0.143 4.326 4.470 -0.001 0.000 0.224 197 S C 1.896 176.547 174.600 0.085 0.000 1.035 197 S CA 1.833 60.060 58.200 0.045 0.000 1.018 197 S CB -0.507 62.705 63.200 0.019 0.000 0.876 197 S HN 0.294 nan 8.310 nan 0.000 0.448 198 V N 1.772 121.729 119.914 0.071 0.000 2.490 198 V HA -0.080 4.039 4.120 -0.001 0.000 0.250 198 V C 2.738 178.930 176.094 0.163 0.000 1.061 198 V CA 1.923 64.287 62.300 0.107 0.000 1.064 198 V CB -0.723 31.126 31.823 0.044 0.000 0.670 198 V HN 0.419 nan 8.190 nan 0.000 0.461 199 R N -0.368 120.209 120.500 0.128 0.000 2.092 199 R HA -0.172 4.167 4.340 -0.001 0.000 0.231 199 R C 2.379 178.790 176.300 0.185 0.000 1.119 199 R CA 1.543 57.741 56.100 0.164 0.000 0.970 199 R CB -0.170 30.222 30.300 0.153 0.000 0.864 199 R HN 0.509 nan 8.270 nan 0.000 0.440 200 E N -0.217 120.071 120.200 0.147 0.000 2.038 200 E HA -0.249 4.100 4.350 -0.001 0.000 0.195 200 E C 1.766 178.456 176.600 0.150 0.000 1.000 200 E CA 1.821 58.296 56.400 0.124 0.000 0.803 200 E CB -0.164 29.596 29.700 0.101 0.000 0.750 200 E HN 0.353 nan 8.360 nan 0.000 0.448 201 H N -1.385 117.744 119.070 0.098 0.000 2.353 201 H HA -0.173 4.382 4.556 -0.001 0.000 0.300 201 H C 1.800 177.219 175.328 0.152 0.000 1.090 201 H CA 2.042 58.152 56.048 0.104 0.000 1.327 201 H CB -0.501 29.319 29.762 0.096 0.000 1.383 201 H HN 0.332 nan 8.280 nan 0.000 0.508 202 Y N 0.879 121.207 120.300 0.045 0.000 2.421 202 Y HA -0.143 4.406 4.550 -0.001 0.000 0.292 202 Y C 2.491 178.412 175.900 0.035 0.000 1.136 202 Y CA 1.355 59.467 58.100 0.020 0.000 1.255 202 Y CB -0.343 38.128 38.460 0.019 0.000 0.991 202 Y HN 0.398 nan 8.280 nan 0.000 0.552 203 S N -1.846 113.869 115.700 0.025 0.000 2.561 203 S HA -0.034 4.436 4.470 -0.001 0.000 0.225 203 S C 1.055 175.627 174.600 -0.048 0.000 0.977 203 S CA 1.018 59.207 58.200 -0.018 0.000 0.926 203 S CB -0.115 63.114 63.200 0.048 0.000 0.769 203 S HN 0.432 nan 8.310 nan 0.000 0.533 204 D N 1.240 121.585 120.400 -0.092 0.000 2.394 204 D HA 0.246 4.885 4.640 -0.001 0.000 0.226 204 D C 1.735 177.952 176.300 -0.138 0.000 0.990 204 D CA 0.161 54.100 54.000 -0.102 0.000 0.902 204 D CB -0.069 40.666 40.800 -0.109 0.000 1.038 204 D HN 0.255 nan 8.370 nan 0.000 0.499 205 I N 0.044 120.499 120.570 -0.193 0.000 2.361 205 I HA -0.117 4.052 4.170 -0.001 0.000 0.251 205 I C 0.133 176.116 176.117 -0.224 0.000 1.133 205 I CA 0.884 62.076 61.300 -0.181 0.000 1.413 205 I CB -0.713 37.234 38.000 -0.090 0.000 1.073 205 I HN 0.037 nan 8.210 nan 0.000 0.424 206 W N 0.551 121.633 121.300 -0.362 0.000 2.719 206 W HA 0.344 5.003 4.660 -0.001 0.000 0.352 206 W C 1.413 177.811 176.519 -0.201 0.000 1.085 206 W CA -0.704 56.464 57.345 -0.295 0.000 1.187 206 W CB 0.432 29.637 29.460 -0.424 0.000 1.417 206 W HN -0.134 nan 8.180 nan 0.000 0.557 207 E N 0.631 120.881 120.200 0.083 0.000 2.516 207 E HA -0.043 4.306 4.350 -0.001 0.000 0.199 207 E C 0.657 177.288 176.600 0.050 0.000 1.069 207 E CA 0.143 56.565 56.400 0.036 0.000 0.876 207 E CB -0.148 29.565 29.700 0.020 0.000 0.843 207 E HN 0.268 nan 8.360 nan 0.000 0.530 208 V N -1.701 118.257 119.914 0.074 0.000 3.170 208 V HA 0.293 4.412 4.120 -0.001 0.000 0.309 208 V C 0.412 176.524 176.094 0.031 0.000 1.071 208 V CA -0.998 61.330 62.300 0.047 0.000 1.063 208 V CB 1.711 33.558 31.823 0.039 0.000 1.123 208 V HN -0.093 nan 8.190 nan 0.000 0.464 209 S N 0.320 116.042 115.700 0.036 0.000 2.693 209 S HA 0.308 4.777 4.470 -0.001 0.000 0.276 209 S C 1.563 176.201 174.600 0.063 0.000 1.192 209 S CA 0.154 58.377 58.200 0.039 0.000 0.994 209 S CB 1.263 64.480 63.200 0.028 0.000 1.012 209 S HN 1.331 nan 8.310 nan 0.000 0.550 210 T N 0.916 115.509 114.554 0.065 0.000 2.685 210 T HA -0.209 4.140 4.350 -0.001 0.000 0.268 210 T C 1.286 176.061 174.700 0.123 0.000 1.034 210 T CA 2.049 64.207 62.100 0.097 0.000 1.149 210 T CB -0.900 68.008 68.868 0.067 0.000 0.860 210 T HN 0.783 nan 8.240 nan 0.000 0.449 211 E N 0.782 121.023 120.200 0.070 0.000 2.077 211 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 211 E C 2.513 179.192 176.600 0.132 0.000 0.989 211 E CA 1.073 57.510 56.400 0.061 0.000 0.800 211 E CB -0.125 29.576 29.700 0.001 0.000 0.746 211 E HN 0.467 nan 8.360 nan 0.000 0.452 212 E N 0.483 120.743 120.200 0.099 0.000 2.107 212 E HA -0.104 4.246 4.350 -0.001 0.000 0.191 212 E C 2.019 178.685 176.600 0.110 0.000 0.982 212 E CA 0.861 57.312 56.400 0.086 0.000 0.809 212 E CB 0.002 29.734 29.700 0.052 0.000 0.756 212 E HN 0.221 nan 8.360 nan 0.000 0.459 213 A N 0.329 123.247 122.820 0.163 0.000 1.930 213 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 213 A C 2.053 179.692 177.584 0.091 0.000 1.175 213 A CA 0.950 53.117 52.037 0.217 0.000 0.627 213 A CB -0.782 18.419 19.000 0.336 0.000 0.815 213 A HN 0.324 nan 8.150 nan 0.000 0.443 214 F N 1.430 121.393 119.950 0.021 0.000 2.069 214 F HA -0.226 4.301 4.527 -0.001 0.000 0.298 214 F C 1.962 177.739 175.800 -0.038 0.000 1.113 214 F CA 2.356 60.377 58.000 0.035 0.000 1.214 214 F CB -0.137 38.902 39.000 0.064 0.000 0.978 214 F HN 0.280 nan 8.300 nan 0.000 0.474 215 D N -0.333 120.177 120.400 0.183 0.000 2.178 215 D HA -0.182 4.458 4.640 -0.001 0.000 0.201 215 D C 2.328 178.563 176.300 -0.108 0.000 0.980 215 D CA 1.064 55.092 54.000 0.046 0.000 0.842 215 D CB -0.430 40.423 40.800 0.089 0.000 0.948 215 D HN 0.341 nan 8.370 nan 0.000 0.472 216 R N 0.371 120.793 120.500 -0.129 0.000 2.073 216 R HA 0.018 4.357 4.340 -0.001 0.000 0.229 216 R C 2.527 178.625 176.300 -0.338 0.000 1.120 216 R CA 0.495 56.470 56.100 -0.207 0.000 0.967 216 R CB -0.046 30.138 30.300 -0.194 0.000 0.862 216 R HN 0.109 nan 8.270 nan 0.000 0.436 217 I N -0.494 119.806 120.570 -0.449 0.000 2.252 217 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 217 I C 2.302 178.031 176.117 -0.646 0.000 1.102 217 I CA 1.292 62.223 61.300 -0.615 0.000 1.385 217 I CB -0.309 37.287 38.000 -0.674 0.000 1.064 217 I HN 0.224 nan 8.210 nan 0.000 0.414 218 T N 0.309 114.476 114.554 -0.645 0.000 2.962 218 T HA -0.061 4.288 4.350 -0.001 0.000 0.270 218 T C 1.764 176.259 174.700 -0.341 0.000 1.088 218 T CA 1.259 62.990 62.100 -0.616 0.000 1.127 218 T CB -0.070 68.419 68.868 -0.633 0.000 0.883 218 T HN 0.439 nan 8.240 nan 0.000 0.493 219 A N 0.930 123.590 122.820 -0.267 0.000 2.168 219 A HA 0.052 4.371 4.320 -0.001 0.000 0.215 219 A C 2.334 179.839 177.584 -0.133 0.000 1.152 219 A CA 0.619 52.558 52.037 -0.163 0.000 0.716 219 A CB -0.251 18.670 19.000 -0.132 0.000 0.794 219 A HN 0.274 nan 8.150 nan 0.000 0.465 220 R N -0.344 120.060 120.500 -0.161 0.000 2.153 220 R HA 0.057 4.396 4.340 -0.001 0.000 0.218 220 R C 0.254 176.547 176.300 -0.012 0.000 1.072 220 R CA 0.419 56.475 56.100 -0.073 0.000 0.990 220 R CB -0.721 29.545 30.300 -0.057 0.000 0.889 220 R HN 0.355 nan 8.270 nan 0.000 0.452 221 V N 2.872 122.765 119.914 -0.034 0.000 2.498 221 V HA 0.090 4.209 4.120 -0.001 0.000 0.279 221 V C -1.411 174.662 176.094 -0.035 0.000 1.048 221 V CA -1.219 61.077 62.300 -0.007 0.000 0.967 221 V CB 1.422 33.239 31.823 -0.010 0.000 0.988 221 V HN 0.008 nan 8.190 nan 0.000 0.473 222 P HA -0.192 nan 4.420 nan 0.000 0.216 222 P C 1.559 178.843 177.300 -0.026 0.000 1.157 222 P CA 1.525 64.611 63.100 -0.023 0.000 0.880 222 P CB 0.026 31.715 31.700 -0.019 0.000 0.791 223 I N -5.151 115.404 120.570 -0.026 0.000 3.176 223 I HA 0.187 4.356 4.170 -0.001 0.000 0.275 223 I C 1.206 177.307 176.117 -0.027 0.000 1.298 223 I CA 0.839 62.127 61.300 -0.020 0.000 1.445 223 I CB -1.244 36.749 38.000 -0.012 0.000 1.075 223 I HN 0.069 nan 8.210 nan 0.000 0.482 224 G N 2.651 111.420 108.800 -0.052 0.000 2.176 224 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.252 224 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.252 224 G C 0.210 175.057 174.900 -0.088 0.000 1.024 224 G CA 0.589 45.646 45.100 -0.072 0.000 0.755 224 G HN 0.911 nan 8.290 nan 0.000 0.507 225 R N -2.683 117.753 120.500 -0.106 0.000 2.747 225 R HA 0.650 4.989 4.340 -0.001 0.000 0.272 225 R C -0.991 175.241 176.300 -0.113 0.000 1.032 225 R CA -1.281 54.765 56.100 -0.090 0.000 0.896 225 R CB 0.750 31.075 30.300 0.043 0.000 1.253 225 R HN 0.084 nan 8.270 nan 0.000 0.461 226 Y N 0.292 120.558 120.300 -0.057 0.000 2.301 226 Y HA 0.307 4.856 4.550 -0.001 0.000 0.325 226 Y C 0.553 176.470 175.900 0.028 0.000 1.203 226 Y CA -0.319 57.774 58.100 -0.012 0.000 1.255 226 Y CB 1.587 40.039 38.460 -0.014 0.000 1.232 226 Y HN 0.226 nan 8.280 nan 0.000 0.501 227 V N 4.248 124.293 119.914 0.218 0.000 2.715 227 V HA 0.043 4.162 4.120 -0.001 0.000 0.299 227 V C 0.062 176.235 176.094 0.131 0.000 1.054 227 V CA -0.709 61.668 62.300 0.129 0.000 1.077 227 V CB 0.793 32.669 31.823 0.089 0.000 0.972 227 V HN 0.622 nan 8.190 nan 0.000 0.484 228 Q N 4.938 124.791 119.800 0.088 0.000 2.230 228 Q HA 0.279 4.618 4.340 -0.001 0.000 0.248 228 Q C -1.677 174.353 176.000 0.050 0.000 0.915 228 Q CA -2.042 53.801 55.803 0.068 0.000 0.900 228 Q CB 1.315 30.086 28.738 0.056 0.000 1.229 228 Q HN 0.372 nan 8.270 nan 0.000 0.439 229 P HA -0.200 nan 4.420 nan 0.000 0.216 229 P C 1.273 178.590 177.300 0.028 0.000 1.150 229 P CA 1.829 64.948 63.100 0.031 0.000 0.843 229 P CB 0.243 31.956 31.700 0.021 0.000 0.787 230 S N -0.538 115.178 115.700 0.026 0.000 2.399 230 S HA -0.192 4.277 4.470 -0.001 0.000 0.231 230 S C 1.831 176.447 174.600 0.026 0.000 1.022 230 S CA 1.176 59.391 58.200 0.024 0.000 0.983 230 S CB -1.142 62.071 63.200 0.021 0.000 0.803 230 S HN 0.257 nan 8.310 nan 0.000 0.480 231 E N 0.813 121.030 120.200 0.028 0.000 2.152 231 E HA -0.029 4.321 4.350 -0.001 0.000 0.192 231 E C 2.063 178.679 176.600 0.026 0.000 0.983 231 E CA 1.061 57.476 56.400 0.025 0.000 0.818 231 E CB -0.274 29.442 29.700 0.026 0.000 0.758 231 E HN 0.415 nan 8.360 nan 0.000 0.467 232 V N 1.313 121.244 119.914 0.028 0.000 2.358 232 V HA -0.228 3.892 4.120 -0.001 0.000 0.246 232 V C 2.300 178.412 176.094 0.032 0.000 1.047 232 V CA 1.778 64.095 62.300 0.028 0.000 1.035 232 V CB -0.580 31.260 31.823 0.028 0.000 0.658 232 V HN 0.303 nan 8.190 nan 0.000 0.452 233 A N -0.069 122.769 122.820 0.030 0.000 1.969 233 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 233 A C 2.171 179.778 177.584 0.039 0.000 1.169 233 A CA 1.861 53.916 52.037 0.031 0.000 0.635 233 A CB -0.443 18.572 19.000 0.025 0.000 0.810 233 A HN 0.546 nan 8.150 nan 0.000 0.445 234 E N -0.422 119.801 120.200 0.038 0.000 2.077 234 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 234 E C 1.867 178.514 176.600 0.078 0.000 0.989 234 E CA 1.829 58.257 56.400 0.047 0.000 0.800 234 E CB -0.349 29.370 29.700 0.031 0.000 0.746 234 E HN 0.519 nan 8.360 nan 0.000 0.452 235 M N -0.526 119.117 119.600 0.072 0.000 2.117 235 M HA -0.093 4.386 4.480 -0.001 0.000 0.262 235 M C 1.804 178.188 176.300 0.139 0.000 1.065 235 M CA 1.404 56.773 55.300 0.114 0.000 1.114 235 M CB -0.307 32.335 32.600 0.071 0.000 1.361 235 M HN 0.077 nan 8.290 nan 0.000 0.408 236 V N 0.799 120.759 119.914 0.078 0.000 2.358 236 V HA -0.207 3.912 4.120 -0.001 0.000 0.246 236 V C 2.662 178.779 176.094 0.037 0.000 1.047 236 V CA 1.747 64.075 62.300 0.048 0.000 1.035 236 V CB -1.864 29.978 31.823 0.030 0.000 0.658 236 V HN 0.660 nan 8.190 nan 0.000 0.452 237 A N -0.580 122.272 122.820 0.054 0.000 1.940 237 A HA -0.286 4.033 4.320 -0.001 0.000 0.219 237 A C 2.175 179.792 177.584 0.055 0.000 1.176 237 A CA 2.247 54.310 52.037 0.045 0.000 0.631 237 A CB -0.742 18.289 19.000 0.052 0.000 0.814 237 A HN 0.708 nan 8.150 nan 0.000 0.446 238 Y N 0.354 120.652 120.300 -0.003 0.000 2.220 238 Y HA -0.038 4.512 4.550 -0.000 0.000 0.291 238 Y C 1.780 177.677 175.900 -0.005 0.000 1.129 238 Y CA 1.583 59.680 58.100 -0.004 0.000 1.161 238 Y CB -0.360 38.097 38.460 -0.005 0.000 0.997 238 Y HN 0.175 nan 8.280 nan 0.000 0.522 239 L N -0.450 120.553 121.223 -0.367 0.000 2.275 239 L HA -0.154 4.186 4.340 -0.001 0.000 0.215 239 L C 1.968 178.675 176.870 -0.272 0.000 1.119 239 L CA 0.682 55.273 54.840 -0.414 0.000 0.790 239 L CB -0.391 41.584 42.059 -0.141 0.000 0.919 239 L HN 0.250 nan 8.230 nan 0.000 0.443 240 I N -0.272 120.195 120.570 -0.171 0.000 2.876 240 I HA 0.021 4.190 4.170 -0.001 0.000 0.264 240 I C 1.646 177.696 176.117 -0.111 0.000 1.204 240 I CA 0.104 61.339 61.300 -0.108 0.000 1.485 240 I CB -0.588 37.379 38.000 -0.055 0.000 1.103 240 I HN 0.028 nan 8.210 nan 0.000 0.446 241 G N 0.811 109.524 108.800 -0.145 0.000 2.606 241 G HA2 0.206 4.165 3.960 -0.001 0.000 0.252 241 G HA3 0.206 4.165 3.960 -0.001 0.000 0.252 241 G C -1.407 173.428 174.900 -0.108 0.000 1.206 241 G CA -0.541 44.497 45.100 -0.103 0.000 0.861 241 G HN 0.126 nan 8.290 nan 0.000 0.561 242 P HA -0.081 nan 4.420 nan 0.000 0.220 242 P C 1.749 179.018 177.300 -0.052 0.000 1.148 242 P CA 1.409 64.478 63.100 -0.052 0.000 0.803 242 P CB 0.045 31.727 31.700 -0.030 0.000 0.782 243 G N 0.330 109.104 108.800 -0.044 0.000 2.559 243 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.216 243 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.216 243 G C 1.368 176.240 174.900 -0.047 0.000 1.126 243 G CA 0.596 45.687 45.100 -0.015 0.000 0.778 243 G HN 0.437 nan 8.290 nan 0.000 0.543 244 A N 0.182 122.907 122.820 -0.159 0.000 2.507 244 A HA 0.722 5.041 4.320 -0.001 0.000 0.270 244 A C 2.110 179.613 177.584 -0.136 0.000 1.318 244 A CA 0.879 52.780 52.037 -0.227 0.000 0.924 244 A CB -0.077 18.571 19.000 -0.586 0.000 1.061 244 A HN 0.427 nan 8.150 nan 0.000 0.516 245 A N -0.256 122.514 122.820 -0.082 0.000 2.070 245 A HA 0.198 4.517 4.320 -0.001 0.000 0.220 245 A C 2.087 179.647 177.584 -0.040 0.000 1.159 245 A CA 1.549 53.551 52.037 -0.058 0.000 0.656 245 A CB -0.340 18.635 19.000 -0.041 0.000 0.800 245 A HN 1.063 nan 8.150 nan 0.000 0.453 246 A N -0.801 122.003 122.820 -0.027 0.000 2.218 246 A HA 0.409 4.729 4.320 -0.001 0.000 0.209 246 A C 0.562 178.143 177.584 -0.006 0.000 1.168 246 A CA 0.318 52.349 52.037 -0.010 0.000 0.804 246 A CB -0.137 18.866 19.000 0.005 0.000 0.834 246 A HN 0.257 nan 8.150 nan 0.000 0.482 247 V N 0.855 120.758 119.914 -0.019 0.000 2.318 247 V HA 0.513 4.633 4.120 -0.001 0.000 0.271 247 V C 0.048 176.127 176.094 -0.025 0.000 1.030 247 V CA 0.040 62.336 62.300 -0.007 0.000 0.844 247 V CB 0.592 32.417 31.823 0.004 0.000 1.015 247 V HN 0.302 nan 8.190 nan 0.000 0.460 248 T N 3.389 117.933 114.554 -0.016 0.000 2.894 248 T HA 0.597 4.946 4.350 -0.001 0.000 0.309 248 T C 0.189 174.876 174.700 -0.022 0.000 1.208 248 T CA 0.560 62.645 62.100 -0.026 0.000 1.016 248 T CB 1.534 70.383 68.868 -0.032 0.000 1.192 248 T HN 1.825 nan 8.240 nan 0.000 0.491 249 A N 2.492 125.293 122.820 -0.032 0.000 2.872 249 A HA -0.098 4.221 4.320 -0.001 0.000 0.273 249 A C 0.145 177.719 177.584 -0.017 0.000 1.442 249 A CA 0.993 53.010 52.037 -0.034 0.000 0.801 249 A CB -1.891 17.088 19.000 -0.035 0.000 1.031 249 A HN 0.640 nan 8.150 nan 0.000 0.582 250 Q N -1.168 118.626 119.800 -0.011 0.000 2.297 250 Q HA 0.762 5.102 4.340 -0.001 0.000 0.268 250 Q C -0.166 175.828 176.000 -0.009 0.000 1.045 250 Q CA 0.185 55.987 55.803 -0.002 0.000 0.861 250 Q CB 2.036 30.781 28.738 0.012 0.000 1.344 250 Q HN 1.296 nan 8.270 nan 0.000 0.452 251 A N 2.311 125.120 122.820 -0.019 0.000 2.409 251 A HA 0.557 4.877 4.320 -0.001 0.000 0.300 251 A C -1.101 176.451 177.584 -0.053 0.000 1.273 251 A CA -0.509 51.501 52.037 -0.045 0.000 0.774 251 A CB 0.117 19.070 19.000 -0.077 0.000 1.144 251 A HN 0.418 nan 8.150 nan 0.000 0.472 252 L N 2.621 123.825 121.223 -0.032 0.000 2.289 252 L HA 0.379 4.718 4.340 -0.001 0.000 0.285 252 L C -0.044 176.796 176.870 -0.050 0.000 1.049 252 L CA -0.306 54.518 54.840 -0.028 0.000 0.804 252 L CB 0.809 42.878 42.059 0.016 0.000 1.195 252 L HN 0.539 nan 8.230 nan 0.000 0.428 253 N N 2.295 120.954 118.700 -0.069 0.000 2.499 253 N HA 0.369 5.108 4.740 -0.001 0.000 0.281 253 N C -0.740 174.737 175.510 -0.055 0.000 1.098 253 N CA -0.321 52.680 53.050 -0.081 0.000 0.979 253 N CB 2.260 40.681 38.487 -0.109 0.000 1.121 253 N HN 0.266 nan 8.380 nan 0.000 0.466 254 V N 1.650 121.534 119.914 -0.050 0.000 2.313 254 V HA 0.123 4.242 4.120 -0.001 0.000 0.262 254 V C 0.642 176.711 176.094 -0.042 0.000 1.011 254 V CA -0.651 61.630 62.300 -0.032 0.000 0.858 254 V CB -0.072 31.744 31.823 -0.012 0.000 1.104 254 V HN 0.953 nan 8.190 nan 0.000 0.456 255 C N -0.836 118.428 119.300 -0.059 0.000 3.385 255 C HA 0.601 5.060 4.460 -0.001 0.000 0.288 255 C C 1.655 176.606 174.990 -0.065 0.000 1.429 255 C CA -0.116 58.852 59.018 -0.084 0.000 1.778 255 C CB -0.418 27.248 27.740 -0.124 0.000 2.503 255 C HN 1.153 nan 8.230 nan 0.000 0.646 256 G N 0.999 109.777 108.800 -0.037 0.000 2.203 256 G HA2 0.228 4.187 3.960 -0.001 0.000 0.263 256 G HA3 0.228 4.187 3.960 -0.001 0.000 0.263 256 G C 1.233 176.113 174.900 -0.033 0.000 1.012 256 G CA 0.925 46.009 45.100 -0.026 0.000 0.749 256 G HN 2.295 nan 8.290 nan 0.000 0.512 257 G N -2.099 106.676 108.800 -0.042 0.000 2.175 257 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.244 257 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.244 257 G C 1.070 175.942 174.900 -0.046 0.000 0.982 257 G CA 0.818 45.895 45.100 -0.037 0.000 0.641 257 G HN 1.424 nan 8.290 nan 0.000 0.527 258 L N 1.429 122.608 121.223 -0.072 0.000 2.109 258 L HA 0.422 4.761 4.340 -0.001 0.000 0.207 258 L C 1.947 178.761 176.870 -0.093 0.000 1.086 258 L CA 2.097 56.881 54.840 -0.094 0.000 0.760 258 L CB -0.562 41.387 42.059 -0.183 0.000 0.910 258 L HN 0.471 nan 8.230 nan 0.000 0.437 259 G N -0.959 107.777 108.800 -0.106 0.000 2.355 259 G HA2 0.122 4.081 3.960 -0.001 0.000 0.276 259 G HA3 0.122 4.081 3.960 -0.001 0.000 0.276 259 G C 0.298 175.162 174.900 -0.060 0.000 1.198 259 G CA -0.286 44.744 45.100 -0.116 0.000 0.876 259 G HN 0.286 nan 8.290 nan 0.000 0.478 260 N N 0.009 118.705 118.700 -0.006 0.000 2.446 260 N HA 0.123 4.862 4.740 -0.001 0.000 0.179 260 N C 0.001 175.611 175.510 0.167 0.000 1.054 260 N CA 0.954 54.054 53.050 0.084 0.000 0.905 260 N CB -0.003 38.567 38.487 0.137 0.000 0.973 260 N HN 0.787 nan 8.380 nan 0.000 0.448 261 Y N 0.000 120.285 120.300 -0.025 0.000 2.660 261 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 261 Y CA 0.000 58.086 58.100 -0.023 0.000 1.940 261 Y CB 0.000 38.450 38.460 -0.016 0.000 1.050 261 Y HN 0.000 nan 8.280 nan 0.000 0.758