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 1d6s_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKIYEDNSLT IGHTPLVRLN RIGNGRILAK VESRNPSFSV ACRIGANMIW DATA SEQUENCE DAEKRGVLKP GVELVEPTNG NTGIALAYVA AARGYKLTLT MPETMSIERR DATA SEQUENCE KLLKALGANL VLTEGAKGMK GAIQKAEEIV ASDPQKYLLL QQFSNPANPE DATA SEQUENCE IHEKTTGPEI WEDTDGQVDV FISGVGTGGT LTGVTRYIKG TKGKTDLITV DATA SEQUENCE AVEPTDSPVI AQALAGEEIK PGPHKIQGIG AGFIPGNLDL KLIDKVVGIT DATA SEQUENCE NEEAISTARR LMEEEGILAG ISSGAAVAAA LKLQEDESFT NKNIVVILPS DATA SEQUENCE SGERYLSTAL FADLFTEKEL QQ 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.536 174.600 -0.106 0.000 1.055 1 S CA 0.000 58.160 58.200 -0.067 0.000 1.107 1 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 2 K N 5.393 125.712 120.400 -0.135 0.000 2.950 2 K HA 0.487 4.806 4.320 -0.001 0.000 0.199 2 K C -1.495 174.917 176.600 -0.312 0.000 1.144 2 K CA -0.234 55.905 56.287 -0.247 0.000 0.983 2 K CB 0.270 32.651 32.500 -0.198 0.000 1.187 2 K HN 0.664 nan 8.250 nan 0.000 0.595 3 I N 3.387 123.785 120.570 -0.287 0.000 2.362 3 I HA 0.297 4.466 4.170 -0.001 0.000 0.289 3 I C -0.644 175.328 176.117 -0.242 0.000 0.994 3 I CA -1.051 60.136 61.300 -0.188 0.000 1.158 3 I CB 0.930 38.885 38.000 -0.075 0.000 1.315 3 I HN 0.309 nan 8.210 nan 0.000 0.451 4 Y N 4.735 125.046 120.300 0.019 0.000 2.304 4 Y HA 0.136 4.686 4.550 -0.001 0.000 0.328 4 Y C 1.440 177.357 175.900 0.027 0.000 1.123 4 Y CA -0.261 57.856 58.100 0.028 0.000 1.218 4 Y CB 0.759 39.247 38.460 0.047 0.000 1.207 4 Y HN 0.569 nan 8.280 nan 0.000 0.495 5 E N 1.207 121.503 120.200 0.159 0.000 2.110 5 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 5 E C -0.417 176.253 176.600 0.116 0.000 0.988 5 E CA 1.506 57.963 56.400 0.097 0.000 0.804 5 E CB 0.085 29.816 29.700 0.053 0.000 0.745 5 E HN 0.794 nan 8.360 nan 0.000 0.458 6 D N -2.499 117.998 120.400 0.161 0.000 2.622 6 D HA 0.043 4.682 4.640 -0.001 0.000 0.255 6 D C 0.105 176.510 176.300 0.174 0.000 1.246 6 D CA -0.713 53.377 54.000 0.150 0.000 0.795 6 D CB 0.134 41.012 40.800 0.129 0.000 1.369 6 D HN -0.347 nan 8.370 nan 0.000 0.425 7 N N -0.161 118.638 118.700 0.165 0.000 2.137 7 N HA -0.206 4.533 4.740 -0.001 0.000 0.190 7 N C 1.585 177.249 175.510 0.257 0.000 1.017 7 N CA 1.945 55.089 53.050 0.157 0.000 0.859 7 N CB -0.269 38.323 38.487 0.175 0.000 1.002 7 N HN 0.506 nan 8.380 nan 0.000 0.428 8 S N -0.497 115.425 115.700 0.371 0.000 2.469 8 S HA -0.059 4.410 4.470 -0.001 0.000 0.238 8 S C 1.839 176.695 174.600 0.426 0.000 0.998 8 S CA 0.563 58.991 58.200 0.381 0.000 0.957 8 S CB -0.454 62.885 63.200 0.231 0.000 0.764 8 S HN 0.359 nan 8.310 nan 0.000 0.514 9 L N 1.883 123.315 121.223 0.348 0.000 2.554 9 L HA 0.083 4.422 4.340 -0.001 0.000 0.226 9 L C 2.297 179.225 176.870 0.097 0.000 1.137 9 L CA 1.093 56.128 54.840 0.326 0.000 0.863 9 L CB -0.545 41.697 42.059 0.307 0.000 0.985 9 L HN 0.574 nan 8.230 nan 0.000 0.451 10 T N -2.439 112.027 114.554 -0.147 0.000 3.163 10 T HA 0.213 4.563 4.350 -0.001 0.000 0.252 10 T C 0.780 175.405 174.700 -0.124 0.000 1.056 10 T CA -0.528 61.330 62.100 -0.403 0.000 0.947 10 T CB -0.803 67.718 68.868 -0.578 0.000 1.016 10 T HN 0.229 nan 8.240 nan 0.000 0.554 11 I N -0.320 120.253 120.570 0.006 0.000 2.892 11 I HA 0.583 4.752 4.170 -0.001 0.000 0.287 11 I C 1.049 177.171 176.117 0.008 0.000 1.205 11 I CA 0.099 61.395 61.300 -0.006 0.000 1.409 11 I CB -0.416 37.582 38.000 -0.002 0.000 1.367 11 I HN 0.440 nan 8.210 nan 0.000 0.597 12 G N 2.851 111.633 108.800 -0.031 0.000 2.681 12 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.220 12 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.220 12 G C -0.077 174.820 174.900 -0.004 0.000 1.353 12 G CA -0.028 45.025 45.100 -0.079 0.000 0.872 12 G HN 1.504 nan 8.290 nan 0.000 0.557 13 H N -1.052 118.036 119.070 0.029 0.000 2.770 13 H HA -0.186 4.370 4.556 -0.001 0.000 0.309 13 H C 1.330 176.678 175.328 0.034 0.000 1.206 13 H CA 2.239 58.308 56.048 0.035 0.000 1.147 13 H CB -2.537 27.250 29.762 0.041 0.000 1.422 13 H HN 1.558 nan 8.280 nan 0.000 0.420 14 T N -0.206 114.399 114.554 0.084 0.000 2.899 14 T HA 0.439 4.788 4.350 -0.001 0.000 0.295 14 T C -1.768 172.980 174.700 0.079 0.000 1.033 14 T CA -1.405 60.741 62.100 0.076 0.000 1.084 14 T CB 2.518 71.420 68.868 0.058 0.000 0.979 14 T HN 0.130 nan 8.240 nan 0.000 0.532 15 P HA 0.346 nan 4.420 nan 0.000 0.277 15 P C -1.154 176.182 177.300 0.059 0.000 1.240 15 P CA -0.796 62.342 63.100 0.064 0.000 0.798 15 P CB 0.809 32.544 31.700 0.057 0.000 0.979 16 L N 3.602 124.857 121.223 0.054 0.000 2.277 16 L HA 0.308 4.647 4.340 -0.001 0.000 0.284 16 L C -0.650 176.244 176.870 0.040 0.000 1.028 16 L CA -0.549 54.321 54.840 0.050 0.000 0.835 16 L CB 0.973 43.062 42.059 0.050 0.000 1.215 16 L HN 0.084 nan 8.230 nan 0.000 0.425 17 V N 4.991 124.927 119.914 0.037 0.000 2.483 17 V HA 0.537 4.656 4.120 -0.001 0.000 0.295 17 V C 0.125 176.234 176.094 0.025 0.000 1.035 17 V CA -0.882 61.435 62.300 0.029 0.000 0.896 17 V CB 1.742 33.583 31.823 0.029 0.000 0.986 17 V HN 0.759 nan 8.190 nan 0.000 0.447 18 R N 4.484 124.996 120.500 0.020 0.000 2.357 18 R HA 0.547 4.886 4.340 -0.001 0.000 0.296 18 R C -1.028 175.280 176.300 0.013 0.000 1.052 18 R CA -0.486 55.624 56.100 0.016 0.000 0.988 18 R CB 0.619 30.928 30.300 0.014 0.000 1.025 18 R HN 0.706 nan 8.270 nan 0.000 0.469 19 L N 4.624 125.853 121.223 0.010 0.000 2.290 19 L HA 0.214 4.553 4.340 -0.001 0.000 0.284 19 L C 0.598 177.471 176.870 0.004 0.000 1.078 19 L CA -0.523 54.319 54.840 0.005 0.000 0.815 19 L CB 1.288 43.347 42.059 -0.000 0.000 1.162 19 L HN 0.820 nan 8.230 nan 0.000 0.435 20 N N 1.848 120.551 118.700 0.004 0.000 2.368 20 N HA 0.071 4.810 4.740 -0.001 0.000 0.178 20 N C 1.240 176.750 175.510 0.001 0.000 1.076 20 N CA 0.479 53.531 53.050 0.004 0.000 0.889 20 N CB 0.651 39.141 38.487 0.005 0.000 1.040 20 N HN 0.568 nan 8.380 nan 0.000 0.463 21 R N -0.049 120.450 120.500 -0.001 0.000 2.316 21 R HA 0.372 4.711 4.340 -0.001 0.000 0.201 21 R C 0.249 176.545 176.300 -0.007 0.000 0.888 21 R CA 0.094 56.192 56.100 -0.003 0.000 1.041 21 R CB 1.059 31.357 30.300 -0.003 0.000 1.115 21 R HN 0.028 nan 8.270 nan 0.000 0.559 22 I N 1.353 121.917 120.570 -0.009 0.000 2.321 22 I HA 0.319 4.488 4.170 -0.001 0.000 0.291 22 I C 0.721 176.830 176.117 -0.014 0.000 0.998 22 I CA -0.085 61.206 61.300 -0.015 0.000 1.227 22 I CB 1.475 39.462 38.000 -0.021 0.000 1.368 22 I HN 0.291 nan 8.210 nan 0.000 0.466 23 G N 5.670 114.461 108.800 -0.015 0.000 2.693 23 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.226 23 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.226 23 G C 0.248 175.146 174.900 -0.003 0.000 1.354 23 G CA 0.098 45.191 45.100 -0.012 0.000 0.873 23 G HN 0.893 nan 8.290 nan 0.000 0.562 24 N N 1.106 119.808 118.700 0.003 0.000 2.370 24 N HA 0.377 5.117 4.740 -0.001 0.000 0.198 24 N C 1.670 177.185 175.510 0.009 0.000 1.156 24 N CA 1.301 54.356 53.050 0.008 0.000 0.839 24 N CB 0.133 38.629 38.487 0.015 0.000 0.989 24 N HN 2.481 nan 8.380 nan 0.000 0.468 25 G N 0.323 109.128 108.800 0.007 0.000 2.176 25 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.253 25 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.253 25 G C 0.920 175.827 174.900 0.012 0.000 0.979 25 G CA 0.212 45.317 45.100 0.008 0.000 0.641 25 G HN 0.484 nan 8.290 nan 0.000 0.530 26 R N -0.539 119.971 120.500 0.016 0.000 2.397 26 R HA 0.391 4.730 4.340 -0.001 0.000 0.241 26 R C 0.662 176.978 176.300 0.026 0.000 0.914 26 R CA -0.171 55.943 56.100 0.023 0.000 1.071 26 R CB 0.407 30.726 30.300 0.032 0.000 1.116 26 R HN 0.450 nan 8.270 nan 0.000 0.524 27 I N 2.354 122.935 120.570 0.018 0.000 2.325 27 I HA 0.159 4.329 4.170 -0.001 0.000 0.291 27 I C -0.321 175.807 176.117 0.018 0.000 1.019 27 I CA -0.237 61.072 61.300 0.015 0.000 1.302 27 I CB 0.994 38.993 38.000 -0.001 0.000 1.401 27 I HN -0.126 nan 8.210 nan 0.000 0.485 28 L N 6.864 128.104 121.223 0.029 0.000 2.298 28 L HA 0.628 4.968 4.340 -0.001 0.000 0.284 28 L C 0.184 177.078 176.870 0.040 0.000 1.013 28 L CA -0.597 54.264 54.840 0.035 0.000 0.824 28 L CB 1.504 43.589 42.059 0.044 0.000 1.221 28 L HN 0.622 nan 8.230 nan 0.000 0.418 29 A N 3.702 126.541 122.820 0.033 0.000 2.260 29 A HA 0.406 4.725 4.320 -0.001 0.000 0.308 29 A C -0.237 177.376 177.584 0.048 0.000 1.254 29 A CA -0.524 51.533 52.037 0.033 0.000 0.874 29 A CB 0.614 19.625 19.000 0.019 0.000 1.153 29 A HN 0.709 nan 8.150 nan 0.000 0.527 30 K N 3.022 123.459 120.400 0.062 0.000 2.263 30 K HA 0.421 4.740 4.320 -0.001 0.000 0.282 30 K C -0.911 175.727 176.600 0.063 0.000 1.089 30 K CA -0.353 55.978 56.287 0.073 0.000 0.907 30 K CB 0.573 33.135 32.500 0.103 0.000 1.148 30 K HN 0.441 nan 8.250 nan 0.000 0.470 31 V N 5.538 125.488 119.914 0.060 0.000 2.287 31 V HA 0.028 4.147 4.120 -0.001 0.000 0.246 31 V C 0.895 177.031 176.094 0.069 0.000 1.165 31 V CA -0.114 62.222 62.300 0.061 0.000 1.088 31 V CB 0.496 32.355 31.823 0.059 0.000 1.242 31 V HN 0.813 nan 8.190 nan 0.000 0.497 32 E N 2.219 122.460 120.200 0.070 0.000 2.478 32 E HA -0.076 4.273 4.350 -0.001 0.000 0.198 32 E C 2.063 178.711 176.600 0.080 0.000 1.046 32 E CA 0.951 57.393 56.400 0.071 0.000 0.870 32 E CB 0.195 29.939 29.700 0.073 0.000 0.818 32 E HN 0.854 nan 8.360 nan 0.000 0.527 33 S N 0.332 116.096 115.700 0.106 0.000 2.607 33 S HA 0.055 4.524 4.470 -0.001 0.000 0.224 33 S C 1.265 175.987 174.600 0.203 0.000 0.969 33 S CA 0.020 58.319 58.200 0.165 0.000 0.927 33 S CB 0.042 63.346 63.200 0.172 0.000 0.772 33 S HN -0.015 nan 8.310 nan 0.000 0.533 34 R N 2.644 123.218 120.500 0.123 0.000 4.394 34 R HA 0.412 4.751 4.340 -0.001 0.000 0.257 34 R C -0.596 175.712 176.300 0.013 0.000 1.727 34 R CA -0.018 56.145 56.100 0.105 0.000 1.497 34 R CB -1.021 29.329 30.300 0.083 0.000 1.406 34 R HN 0.375 nan 8.270 nan 0.000 0.745 35 N N -0.473 118.181 118.700 -0.076 0.000 2.380 35 N HA 0.316 5.055 4.740 -0.001 0.000 0.290 35 N C -1.965 173.217 175.510 -0.546 0.000 1.236 35 N CA -1.994 50.925 53.050 -0.217 0.000 0.780 35 N CB 2.242 40.640 38.487 -0.148 0.000 1.438 35 N HN -0.188 nan 8.380 nan 0.000 0.491 36 P HA -0.144 nan 4.420 nan 0.000 0.216 36 P C 0.817 177.381 177.300 -1.226 0.000 1.157 36 P CA 1.865 64.464 63.100 -0.836 0.000 0.880 36 P CB 0.198 31.413 31.700 -0.808 0.000 0.791 37 S N -2.655 112.424 115.700 -1.036 0.000 2.575 37 S HA 0.210 4.679 4.470 -0.001 0.000 0.237 37 S C 0.223 174.592 174.600 -0.386 0.000 0.975 37 S CA -0.623 57.145 58.200 -0.719 0.000 0.960 37 S CB -1.271 61.725 63.200 -0.339 0.000 0.822 37 S HN 0.116 nan 8.310 nan 0.000 0.472 38 F N 1.259 121.146 119.950 -0.105 0.000 3.058 38 F HA -0.200 4.326 4.527 -0.001 0.000 0.295 38 F C 0.465 176.267 175.800 0.003 0.000 0.875 38 F CA 0.502 58.479 58.000 -0.039 0.000 1.150 38 F CB -2.399 36.586 39.000 -0.025 0.000 1.175 38 F HN 0.623 nan 8.300 nan 0.000 0.599 39 S N -2.355 113.384 115.700 0.065 0.000 2.587 39 S HA 0.554 5.023 4.470 -0.001 0.000 0.269 39 S C 0.009 174.638 174.600 0.050 0.000 1.154 39 S CA -0.413 57.837 58.200 0.084 0.000 0.824 39 S CB 1.366 64.622 63.200 0.094 0.000 1.118 39 S HN 0.473 nan 8.310 nan 0.000 0.462 40 V N 1.795 121.751 119.914 0.069 0.000 2.568 40 V HA -0.007 4.112 4.120 -0.001 0.000 0.253 40 V C 2.624 178.763 176.094 0.074 0.000 1.072 40 V CA 2.870 65.221 62.300 0.085 0.000 1.084 40 V CB -1.197 30.686 31.823 0.099 0.000 0.676 40 V HN 1.152 nan 8.190 nan 0.000 0.469 41 A N -1.195 121.654 122.820 0.049 0.000 2.070 41 A HA -0.238 4.081 4.320 -0.001 0.000 0.220 41 A C 2.293 179.869 177.584 -0.013 0.000 1.159 41 A CA 1.875 53.922 52.037 0.017 0.000 0.656 41 A CB -1.199 17.808 19.000 0.011 0.000 0.800 41 A HN 0.710 nan 8.150 nan 0.000 0.453 42 C N -0.762 118.538 119.300 -0.001 0.000 2.413 42 C HA -0.140 4.319 4.460 -0.001 0.000 0.277 42 C C 2.777 177.729 174.990 -0.063 0.000 1.265 42 C CA 1.143 60.176 59.018 0.025 0.000 1.752 42 C CB -1.372 26.347 27.740 -0.035 0.000 1.998 42 C HN 0.632 nan 8.230 nan 0.000 0.489 43 R N 1.124 121.558 120.500 -0.109 0.000 2.096 43 R HA -0.097 4.243 4.340 -0.001 0.000 0.235 43 R C 2.046 178.162 176.300 -0.305 0.000 1.127 43 R CA 1.849 57.822 56.100 -0.211 0.000 0.968 43 R CB -0.414 29.743 30.300 -0.238 0.000 0.861 43 R HN 0.755 nan 8.270 nan 0.000 0.440 44 I N -3.358 117.061 120.570 -0.252 0.000 2.703 44 I HA 0.188 4.357 4.170 -0.001 0.000 0.259 44 I C 2.126 178.087 176.117 -0.260 0.000 1.151 44 I CA 1.132 62.280 61.300 -0.254 0.000 1.470 44 I CB -0.509 37.386 38.000 -0.175 0.000 1.112 44 I HN -0.036 nan 8.210 nan 0.000 0.437 45 G N 1.289 109.956 108.800 -0.222 0.000 2.440 45 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.218 45 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.218 45 G C 1.759 176.417 174.900 -0.403 0.000 1.154 45 G CA 1.023 45.978 45.100 -0.242 0.000 0.767 45 G HN 0.574 nan 8.290 nan 0.000 0.552 46 A N 1.038 123.538 122.820 -0.534 0.000 1.854 46 A HA -0.047 4.272 4.320 -0.001 0.000 0.214 46 A C 2.185 178.986 177.584 -1.306 0.000 1.192 46 A CA 1.966 53.413 52.037 -0.984 0.000 0.611 46 A CB -0.587 17.778 19.000 -1.058 0.000 0.832 46 A HN 0.410 nan 8.150 nan 0.000 0.442 47 N N -0.776 117.389 118.700 -0.891 0.000 2.309 47 N HA -0.047 4.692 4.740 -0.001 0.000 0.182 47 N C 1.727 177.096 175.510 -0.235 0.000 1.018 47 N CA 1.473 54.227 53.050 -0.494 0.000 0.876 47 N CB -0.296 38.035 38.487 -0.260 0.000 0.972 47 N HN 0.501 nan 8.380 nan 0.000 0.434 48 M N -0.639 118.813 119.600 -0.248 0.000 2.200 48 M HA -0.046 4.433 4.480 -0.001 0.000 0.265 48 M C 1.712 177.938 176.300 -0.123 0.000 1.066 48 M CA 1.023 56.236 55.300 -0.145 0.000 1.127 48 M CB -0.117 32.400 32.600 -0.139 0.000 1.379 48 M HN 0.188 nan 8.290 nan 0.000 0.420 49 I N -0.998 119.458 120.570 -0.190 0.000 2.233 49 I HA -0.252 3.917 4.170 -0.001 0.000 0.243 49 I C 2.134 178.282 176.117 0.053 0.000 1.093 49 I CA 0.999 62.222 61.300 -0.128 0.000 1.380 49 I CB -0.346 37.552 38.000 -0.170 0.000 1.067 49 I HN 0.393 nan 8.210 nan 0.000 0.413 50 W N 1.355 122.626 121.300 -0.047 0.000 2.338 50 W HA -0.237 4.422 4.660 -0.001 0.000 0.304 50 W C 2.317 178.821 176.519 -0.025 0.000 1.212 50 W CA 1.432 58.763 57.345 -0.023 0.000 1.264 50 W CB -1.389 28.059 29.460 -0.020 0.000 1.142 50 W HN 0.294 nan 8.180 nan 0.000 0.512 51 D N -0.383 120.135 120.400 0.198 0.000 2.097 51 D HA -0.129 4.510 4.640 -0.001 0.000 0.195 51 D C 2.248 178.582 176.300 0.056 0.000 0.989 51 D CA 2.270 56.331 54.000 0.102 0.000 0.827 51 D CB -0.390 40.444 40.800 0.057 0.000 0.966 51 D HN -0.089 nan 8.370 nan 0.000 0.456 52 A N 0.202 123.036 122.820 0.023 0.000 1.978 52 A HA -0.216 4.104 4.320 -0.001 0.000 0.220 52 A C 2.084 179.670 177.584 0.004 0.000 1.170 52 A CA 1.746 53.777 52.037 -0.010 0.000 0.636 52 A CB -0.651 18.311 19.000 -0.063 0.000 0.810 52 A HN 0.384 nan 8.150 nan 0.000 0.448 53 E N -0.264 119.959 120.200 0.038 0.000 2.072 53 E HA -0.149 4.200 4.350 -0.001 0.000 0.190 53 E C 1.990 178.620 176.600 0.051 0.000 0.982 53 E CA 1.233 57.668 56.400 0.059 0.000 0.803 53 E CB -0.136 29.634 29.700 0.116 0.000 0.755 53 E HN 0.605 nan 8.360 nan 0.000 0.453 54 K N 0.581 121.014 120.400 0.055 0.000 2.211 54 K HA -0.062 4.257 4.320 -0.001 0.000 0.203 54 K C 1.899 178.515 176.600 0.027 0.000 1.050 54 K CA 0.772 57.082 56.287 0.037 0.000 0.945 54 K CB -0.005 32.519 32.500 0.040 0.000 0.732 54 K HN -0.034 nan 8.250 nan 0.000 0.451 55 R N -0.119 120.397 120.500 0.026 0.000 2.310 55 R HA 0.031 4.370 4.340 -0.001 0.000 0.202 55 R C 0.873 177.181 176.300 0.014 0.000 0.933 55 R CA 0.487 56.597 56.100 0.017 0.000 1.054 55 R CB 0.280 30.589 30.300 0.014 0.000 0.985 55 R HN 0.376 nan 8.270 nan 0.000 0.489 56 G N 1.056 109.866 108.800 0.017 0.000 2.166 56 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.260 56 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.260 56 G C 0.812 175.719 174.900 0.010 0.000 0.986 56 G CA 0.690 45.800 45.100 0.016 0.000 0.683 56 G HN 0.368 nan 8.290 nan 0.000 0.527 57 V N -2.846 117.069 119.914 0.001 0.000 3.506 57 V HA 0.664 4.784 4.120 -0.001 0.000 0.263 57 V C 0.925 177.006 176.094 -0.022 0.000 1.203 57 V CA 1.049 63.345 62.300 -0.007 0.000 1.133 57 V CB 0.386 32.205 31.823 -0.008 0.000 0.802 57 V HN 0.652 nan 8.190 nan 0.000 0.459 58 L N 1.637 122.839 121.223 -0.035 0.000 2.305 58 L HA 0.762 5.101 4.340 -0.001 0.000 0.284 58 L C -0.459 176.412 176.870 0.002 0.000 1.013 58 L CA -0.241 54.549 54.840 -0.085 0.000 0.819 58 L CB 1.141 43.071 42.059 -0.215 0.000 1.227 58 L HN 0.248 nan 8.230 nan 0.000 0.417 59 K N 4.274 124.707 120.400 0.055 0.000 2.556 59 K HA 0.593 4.912 4.320 -0.001 0.000 0.274 59 K C -2.709 174.009 176.600 0.198 0.000 0.966 59 K CA -1.772 54.600 56.287 0.142 0.000 0.865 59 K CB 2.237 34.782 32.500 0.074 0.000 1.444 59 K HN 0.282 nan 8.250 nan 0.000 0.433 60 P HA 0.061 nan 4.420 nan 0.000 0.264 60 P C 0.185 177.537 177.300 0.087 0.000 1.193 60 P CA 0.933 64.121 63.100 0.147 0.000 0.763 60 P CB 0.677 32.411 31.700 0.057 0.000 0.810 61 G N 1.458 110.307 108.800 0.081 0.000 2.541 61 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.201 61 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.201 61 G C -0.107 174.802 174.900 0.014 0.000 1.026 61 G CA -0.375 44.744 45.100 0.031 0.000 0.687 61 G HN 0.501 nan 8.290 nan 0.000 0.492 62 V N 2.815 122.750 119.914 0.036 0.000 2.455 62 V HA 0.431 4.550 4.120 -0.001 0.000 0.273 62 V C 0.391 176.505 176.094 0.033 0.000 1.045 62 V CA -0.043 62.261 62.300 0.007 0.000 0.976 62 V CB 1.301 33.122 31.823 -0.004 0.000 0.993 62 V HN 0.401 nan 8.190 nan 0.000 0.475 63 E N 4.408 124.626 120.200 0.031 0.000 2.242 63 E HA 0.533 4.882 4.350 -0.001 0.000 0.275 63 E C -0.949 175.738 176.600 0.145 0.000 1.002 63 E CA -0.672 55.791 56.400 0.105 0.000 0.841 63 E CB 1.988 31.779 29.700 0.151 0.000 1.109 63 E HN 0.502 nan 8.360 nan 0.000 0.394 64 L N 2.184 123.464 121.223 0.094 0.000 2.325 64 L HA 0.509 4.848 4.340 -0.001 0.000 0.279 64 L C -0.345 176.558 176.870 0.054 0.000 1.054 64 L CA -0.786 54.082 54.840 0.047 0.000 0.804 64 L CB 1.431 43.474 42.059 -0.026 0.000 1.200 64 L HN 0.225 nan 8.230 nan 0.000 0.436 65 V N 2.480 122.404 119.914 0.016 0.000 2.709 65 V HA 0.697 4.816 4.120 -0.001 0.000 0.308 65 V C -1.305 174.773 176.094 -0.026 0.000 1.062 65 V CA -0.104 62.173 62.300 -0.039 0.000 0.901 65 V CB 2.245 33.975 31.823 -0.156 0.000 1.003 65 V HN 0.893 nan 8.190 nan 0.000 0.425 66 E N 7.110 127.300 120.200 -0.018 0.000 2.363 66 E HA 0.608 4.957 4.350 -0.001 0.000 0.281 66 E C -3.108 173.509 176.600 0.030 0.000 0.953 66 E CA -1.499 54.905 56.400 0.007 0.000 0.778 66 E CB 3.316 33.014 29.700 -0.003 0.000 1.220 66 E HN 0.512 nan 8.360 nan 0.000 0.431 67 P HA 0.297 nan 4.420 nan 0.000 0.290 67 P C -0.879 176.512 177.300 0.153 0.000 1.276 67 P CA -0.332 62.843 63.100 0.125 0.000 0.808 67 P CB 1.647 33.459 31.700 0.187 0.000 0.966 68 T N 0.803 115.432 114.554 0.125 0.000 2.786 68 T HA 0.232 4.582 4.350 -0.001 0.000 0.316 68 T C 0.664 175.421 174.700 0.096 0.000 1.503 68 T CA -0.469 61.690 62.100 0.099 0.000 1.019 68 T CB 0.851 69.740 68.868 0.036 0.000 1.415 68 T HN 0.409 nan 8.240 nan 0.000 0.496 69 N N 0.541 119.292 118.700 0.084 0.000 2.392 69 N HA 0.369 5.108 4.740 -0.001 0.000 0.177 69 N C 1.295 176.830 175.510 0.042 0.000 1.066 69 N CA 1.866 54.961 53.050 0.075 0.000 0.895 69 N CB 0.269 38.809 38.487 0.089 0.000 0.988 69 N HN 0.985 nan 8.380 nan 0.000 0.457 70 G N -0.208 108.610 108.800 0.030 0.000 4.077 70 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.199 70 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.199 70 G C 0.766 175.674 174.900 0.013 0.000 1.302 70 G CA 0.089 45.196 45.100 0.011 0.000 0.918 70 G HN 0.200 nan 8.290 nan 0.000 0.369 71 N N 1.163 119.876 118.700 0.021 0.000 2.244 71 N HA -0.030 4.709 4.740 -0.001 0.000 0.183 71 N C 2.077 177.600 175.510 0.021 0.000 1.016 71 N CA 1.873 54.941 53.050 0.030 0.000 0.866 71 N CB -0.419 38.098 38.487 0.049 0.000 0.980 71 N HN 0.457 nan 8.380 nan 0.000 0.430 72 T N -0.100 114.454 114.554 0.000 0.000 2.904 72 T HA -0.015 4.334 4.350 -0.001 0.000 0.267 72 T C 1.907 176.598 174.700 -0.014 0.000 1.059 72 T CA 1.176 63.261 62.100 -0.024 0.000 1.137 72 T CB -0.445 68.384 68.868 -0.065 0.000 0.879 72 T HN 0.350 nan 8.240 nan 0.000 0.467 73 G N 1.657 110.458 108.800 0.001 0.000 2.433 73 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.216 73 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.216 73 G C 1.484 176.398 174.900 0.023 0.000 1.186 73 G CA 0.453 45.557 45.100 0.008 0.000 0.779 73 G HN 0.491 nan 8.290 nan 0.000 0.543 74 I N 1.531 122.125 120.570 0.040 0.000 2.335 74 I HA -0.183 3.987 4.170 -0.001 0.000 0.251 74 I C 3.222 179.418 176.117 0.133 0.000 1.129 74 I CA 0.880 62.224 61.300 0.074 0.000 1.402 74 I CB -0.137 37.903 38.000 0.067 0.000 1.069 74 I HN 0.252 nan 8.210 nan 0.000 0.424 75 A N 0.877 123.761 122.820 0.106 0.000 1.873 75 A HA -0.111 4.209 4.320 -0.001 0.000 0.215 75 A C 2.288 179.861 177.584 -0.018 0.000 1.186 75 A CA 1.245 53.380 52.037 0.163 0.000 0.616 75 A CB -0.719 18.321 19.000 0.067 0.000 0.823 75 A HN 0.358 nan 8.150 nan 0.000 0.442 76 L N -0.763 120.420 121.223 -0.066 0.000 2.093 76 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 76 L C 3.101 179.907 176.870 -0.106 0.000 1.085 76 L CA 0.897 55.659 54.840 -0.129 0.000 0.755 76 L CB -0.531 41.476 42.059 -0.086 0.000 0.904 76 L HN 0.441 nan 8.230 nan 0.000 0.435 77 A N 0.359 123.166 122.820 -0.021 0.000 1.883 77 A HA -0.290 4.029 4.320 -0.001 0.000 0.217 77 A C 2.196 179.796 177.584 0.026 0.000 1.186 77 A CA 2.093 54.141 52.037 0.019 0.000 0.624 77 A CB -1.001 18.032 19.000 0.054 0.000 0.822 77 A HN 0.613 nan 8.150 nan 0.000 0.444 78 Y N -0.383 119.914 120.300 -0.005 0.000 2.242 78 Y HA -0.030 4.519 4.550 -0.001 0.000 0.291 78 Y C 1.867 177.772 175.900 0.008 0.000 1.137 78 Y CA 1.301 59.398 58.100 -0.005 0.000 1.181 78 Y CB -0.806 37.635 38.460 -0.032 0.000 0.989 78 Y HN -0.004 nan 8.280 nan 0.000 0.527 79 V N 1.345 120.777 119.914 -0.803 0.000 2.453 79 V HA -0.205 3.915 4.120 -0.001 0.000 0.247 79 V C 2.870 178.882 176.094 -0.136 0.000 1.048 79 V CA 1.561 63.521 62.300 -0.567 0.000 1.049 79 V CB -1.445 30.033 31.823 -0.575 0.000 0.672 79 V HN 0.627 nan 8.190 nan 0.000 0.457 80 A N 0.440 123.224 122.820 -0.060 0.000 1.858 80 A HA -0.128 4.191 4.320 -0.001 0.000 0.216 80 A C 2.475 180.089 177.584 0.051 0.000 1.190 80 A CA 2.169 54.270 52.037 0.107 0.000 0.617 80 A CB -0.973 18.085 19.000 0.096 0.000 0.827 80 A HN 0.558 nan 8.150 nan 0.000 0.443 81 A N -0.180 122.655 122.820 0.025 0.000 1.917 81 A HA 0.066 4.385 4.320 -0.001 0.000 0.219 81 A C 2.486 180.075 177.584 0.009 0.000 1.182 81 A CA 2.428 54.479 52.037 0.024 0.000 0.633 81 A CB -1.028 18.003 19.000 0.050 0.000 0.819 81 A HN 1.154 nan 8.150 nan 0.000 0.448 82 A N -0.749 122.081 122.820 0.016 0.000 1.969 82 A HA -0.051 4.268 4.320 -0.001 0.000 0.218 82 A C 2.074 179.648 177.584 -0.015 0.000 1.169 82 A CA 1.395 53.446 52.037 0.024 0.000 0.635 82 A CB -0.226 18.812 19.000 0.063 0.000 0.810 82 A HN 0.532 nan 8.150 nan 0.000 0.445 83 R N -1.497 118.971 120.500 -0.053 0.000 2.468 83 R HA 0.324 4.664 4.340 -0.001 0.000 0.280 83 R C 0.742 176.755 176.300 -0.478 0.000 0.963 83 R CA 0.432 56.430 56.100 -0.169 0.000 1.083 83 R CB 0.321 30.608 30.300 -0.021 0.000 1.200 83 R HN 0.558 nan 8.270 nan 0.000 0.541 84 G N 1.159 109.769 108.800 -0.317 0.000 2.298 84 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.287 84 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.287 84 G C -0.541 174.125 174.900 -0.391 0.000 1.075 84 G CA -0.036 44.872 45.100 -0.319 0.000 0.960 84 G HN 0.341 nan 8.290 nan 0.000 0.502 85 Y N -0.754 119.547 120.300 0.002 0.000 2.509 85 Y HA 0.652 5.201 4.550 -0.001 0.000 0.341 85 Y C 0.699 176.604 175.900 0.008 0.000 1.038 85 Y CA -1.307 56.795 58.100 0.004 0.000 1.089 85 Y CB 1.409 39.868 38.460 -0.002 0.000 1.241 85 Y HN -0.084 nan 8.280 nan 0.000 0.468 86 K N 2.166 122.684 120.400 0.197 0.000 2.118 86 K HA 0.564 4.883 4.320 -0.001 0.000 0.267 86 K C -1.337 175.333 176.600 0.115 0.000 0.991 86 K CA -0.708 55.651 56.287 0.121 0.000 0.916 86 K CB 1.932 34.491 32.500 0.099 0.000 1.041 86 K HN 0.577 nan 8.250 nan 0.000 0.455 87 L N 0.219 121.495 121.223 0.088 0.000 2.472 87 L HA 0.442 4.782 4.340 -0.001 0.000 0.260 87 L C -1.218 175.686 176.870 0.056 0.000 0.963 87 L CA -0.016 54.865 54.840 0.068 0.000 0.829 87 L CB 2.496 44.583 42.059 0.047 0.000 1.348 87 L HN 0.545 nan 8.230 nan 0.000 0.408 88 T N 5.128 119.707 114.554 0.042 0.000 2.861 88 T HA 0.758 5.107 4.350 -0.001 0.000 0.287 88 T C -0.836 173.861 174.700 -0.004 0.000 1.003 88 T CA -0.373 61.738 62.100 0.018 0.000 0.977 88 T CB 1.384 70.254 68.868 0.004 0.000 0.996 88 T HN 0.503 nan 8.240 nan 0.000 0.448 89 L N 1.592 122.814 121.223 -0.002 0.000 2.370 89 L HA 0.757 5.096 4.340 -0.001 0.000 0.266 89 L C 0.130 176.998 176.870 -0.003 0.000 1.002 89 L CA -0.846 53.994 54.840 -0.001 0.000 0.818 89 L CB 2.345 44.410 42.059 0.009 0.000 1.325 89 L HN 0.548 nan 8.230 nan 0.000 0.418 90 T N 3.452 118.008 114.554 0.003 0.000 2.809 90 T HA 0.698 5.047 4.350 -0.001 0.000 0.284 90 T C -0.935 173.781 174.700 0.026 0.000 0.992 90 T CA -0.376 61.727 62.100 0.006 0.000 0.957 90 T CB 0.648 69.513 68.868 -0.005 0.000 0.942 90 T HN 0.613 nan 8.240 nan 0.000 0.439 91 M N 6.078 125.692 119.600 0.023 0.000 2.433 91 M HA 0.568 5.047 4.480 -0.001 0.000 0.290 91 M C -2.862 173.452 176.300 0.024 0.000 1.173 91 M CA -2.030 53.289 55.300 0.032 0.000 0.905 91 M CB 2.552 35.168 32.600 0.026 0.000 1.692 91 M HN 0.295 nan 8.290 nan 0.000 0.462 92 P HA 0.068 nan 4.420 nan 0.000 0.268 92 P C -0.550 176.756 177.300 0.011 0.000 1.205 92 P CA 0.115 63.226 63.100 0.018 0.000 0.771 92 P CB 0.331 32.043 31.700 0.021 0.000 0.858 93 E N 0.352 120.556 120.200 0.006 0.000 2.515 93 E HA -0.117 4.232 4.350 -0.001 0.000 0.201 93 E C 0.541 177.143 176.600 0.003 0.000 1.071 93 E CA 0.948 57.351 56.400 0.004 0.000 0.880 93 E CB -0.735 28.967 29.700 0.003 0.000 0.828 93 E HN 0.276 nan 8.360 nan 0.000 0.540 94 T N 0.765 115.319 114.554 0.001 0.000 2.978 94 T HA 0.046 4.395 4.350 -0.001 0.000 0.262 94 T C 0.766 175.467 174.700 0.002 0.000 1.063 94 T CA 0.266 62.364 62.100 -0.004 0.000 1.140 94 T CB 0.043 68.899 68.868 -0.020 0.000 0.886 94 T HN 0.126 nan 8.240 nan 0.000 0.470 95 M N 2.489 122.092 119.600 0.005 0.000 2.250 95 M HA 0.186 4.666 4.480 -0.001 0.000 0.325 95 M C 1.014 177.313 176.300 -0.002 0.000 1.084 95 M CA -0.417 54.887 55.300 0.007 0.000 1.161 95 M CB -0.407 32.197 32.600 0.007 0.000 1.481 95 M HN 0.228 nan 8.290 nan 0.000 0.449 96 S N 1.931 117.621 115.700 -0.017 0.000 2.558 96 S HA 0.077 4.547 4.470 -0.001 0.000 0.291 96 S C 1.338 175.919 174.600 -0.033 0.000 1.306 96 S CA -0.465 57.718 58.200 -0.027 0.000 1.056 96 S CB -0.084 63.062 63.200 -0.090 0.000 0.836 96 S HN 0.684 nan 8.310 nan 0.000 0.504 97 I N -0.336 120.228 120.570 -0.011 0.000 2.567 97 I HA -0.147 4.022 4.170 -0.001 0.000 0.257 97 I C 2.079 178.183 176.117 -0.021 0.000 1.184 97 I CA 1.147 62.441 61.300 -0.009 0.000 1.451 97 I CB -0.705 37.297 38.000 0.004 0.000 1.089 97 I HN 0.698 nan 8.210 nan 0.000 0.441 98 E N 2.457 122.635 120.200 -0.038 0.000 2.204 98 E HA -0.213 4.136 4.350 -0.001 0.000 0.195 98 E C 2.042 178.612 176.600 -0.050 0.000 0.990 98 E CA 1.023 57.396 56.400 -0.045 0.000 0.821 98 E CB -0.537 29.127 29.700 -0.060 0.000 0.750 98 E HN 0.636 nan 8.360 nan 0.000 0.477 99 R N 0.712 121.172 120.500 -0.067 0.000 2.092 99 R HA 0.024 4.363 4.340 -0.001 0.000 0.231 99 R C 2.649 178.939 176.300 -0.017 0.000 1.119 99 R CA 1.251 57.322 56.100 -0.048 0.000 0.970 99 R CB -0.166 30.100 30.300 -0.057 0.000 0.864 99 R HN 0.125 nan 8.270 nan 0.000 0.440 100 R N 0.865 121.356 120.500 -0.015 0.000 2.070 100 R HA -0.098 4.241 4.340 -0.001 0.000 0.232 100 R C 2.191 178.491 176.300 0.002 0.000 1.138 100 R CA 1.571 57.670 56.100 -0.003 0.000 0.936 100 R CB -0.228 30.071 30.300 -0.002 0.000 0.839 100 R HN 0.136 nan 8.270 nan 0.000 0.429 101 K N 0.379 120.778 120.400 -0.002 0.000 2.074 101 K HA -0.182 4.137 4.320 -0.001 0.000 0.209 101 K C 1.996 178.601 176.600 0.008 0.000 1.048 101 K CA 1.232 57.519 56.287 0.001 0.000 0.926 101 K CB -0.229 32.268 32.500 -0.004 0.000 0.713 101 K HN 0.010 nan 8.250 nan 0.000 0.444 102 L N 0.956 122.184 121.223 0.009 0.000 2.141 102 L HA -0.097 4.242 4.340 -0.001 0.000 0.209 102 L C 2.001 178.891 176.870 0.033 0.000 1.094 102 L CA 1.412 56.267 54.840 0.024 0.000 0.763 102 L CB -0.520 41.555 42.059 0.027 0.000 0.908 102 L HN 0.185 nan 8.230 nan 0.000 0.437 103 L N -1.203 120.035 121.223 0.026 0.000 2.109 103 L HA -0.206 4.133 4.340 -0.001 0.000 0.207 103 L C 2.513 179.401 176.870 0.030 0.000 1.086 103 L CA 0.849 55.708 54.840 0.030 0.000 0.760 103 L CB -0.367 41.706 42.059 0.023 0.000 0.910 103 L HN 0.184 nan 8.230 nan 0.000 0.437 104 K N 0.760 121.175 120.400 0.024 0.000 2.001 104 K HA -0.109 4.210 4.320 -0.001 0.000 0.208 104 K C 2.070 178.686 176.600 0.026 0.000 1.048 104 K CA 1.564 57.864 56.287 0.022 0.000 0.932 104 K CB -0.393 32.116 32.500 0.016 0.000 0.715 104 K HN 0.175 nan 8.250 nan 0.000 0.437 105 A N 0.405 123.241 122.820 0.027 0.000 1.986 105 A HA -0.118 4.201 4.320 -0.001 0.000 0.220 105 A C 1.972 179.580 177.584 0.039 0.000 1.171 105 A CA 1.658 53.712 52.037 0.030 0.000 0.640 105 A CB -0.633 18.385 19.000 0.030 0.000 0.811 105 A HN 0.345 nan 8.150 nan 0.000 0.451 106 L N -1.327 119.924 121.223 0.047 0.000 2.592 106 L HA 0.248 4.588 4.340 -0.001 0.000 0.227 106 L C 1.445 178.343 176.870 0.048 0.000 1.127 106 L CA 0.468 55.343 54.840 0.057 0.000 0.884 106 L CB -0.046 42.059 42.059 0.077 0.000 1.065 106 L HN 0.566 nan 8.230 nan 0.000 0.457 107 G N 0.287 109.110 108.800 0.039 0.000 2.149 107 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.235 107 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.235 107 G C 0.134 175.057 174.900 0.038 0.000 1.018 107 G CA 0.052 45.173 45.100 0.035 0.000 0.728 107 G HN 0.482 nan 8.290 nan 0.000 0.508 108 A N -0.358 122.485 122.820 0.037 0.000 2.311 108 A HA 0.797 5.116 4.320 -0.001 0.000 0.334 108 A C 0.178 177.780 177.584 0.032 0.000 1.139 108 A CA -0.741 51.318 52.037 0.037 0.000 0.830 108 A CB 0.796 19.817 19.000 0.035 0.000 1.234 108 A HN 0.314 nan 8.150 nan 0.000 0.483 109 N N 0.377 119.097 118.700 0.033 0.000 2.479 109 N HA 0.453 5.192 4.740 -0.001 0.000 0.285 109 N C -1.339 174.182 175.510 0.018 0.000 1.075 109 N CA -0.297 52.769 53.050 0.027 0.000 0.967 109 N CB 2.009 40.517 38.487 0.034 0.000 1.137 109 N HN 0.505 nan 8.380 nan 0.000 0.472 110 L N 1.997 123.229 121.223 0.014 0.000 2.365 110 L HA 0.517 4.856 4.340 -0.001 0.000 0.273 110 L C -1.218 175.655 176.870 0.005 0.000 1.000 110 L CA -0.697 54.148 54.840 0.009 0.000 0.819 110 L CB 1.849 43.915 42.059 0.010 0.000 1.284 110 L HN 0.210 nan 8.230 nan 0.000 0.418 111 V N 6.341 126.255 119.914 -0.000 0.000 2.380 111 V HA 0.382 4.501 4.120 -0.001 0.000 0.286 111 V C -0.031 176.062 176.094 -0.001 0.000 1.015 111 V CA -0.570 61.728 62.300 -0.004 0.000 0.834 111 V CB 1.393 33.207 31.823 -0.015 0.000 1.009 111 V HN 0.631 nan 8.190 nan 0.000 0.428 112 L N 5.185 126.408 121.223 0.001 0.000 2.367 112 L HA 0.456 4.796 4.340 -0.001 0.000 0.275 112 L C 0.858 177.729 176.870 0.000 0.000 1.129 112 L CA 0.142 54.984 54.840 0.003 0.000 0.839 112 L CB 1.238 43.299 42.059 0.003 0.000 1.133 112 L HN 0.767 nan 8.230 nan 0.000 0.453 113 T N -0.949 113.606 114.554 0.002 0.000 2.945 113 T HA 0.273 4.622 4.350 -0.001 0.000 0.286 113 T C -0.191 174.509 174.700 0.001 0.000 1.025 113 T CA -0.974 61.126 62.100 -0.000 0.000 1.039 113 T CB 1.757 70.625 68.868 0.000 0.000 1.068 113 T HN 0.548 nan 8.240 nan 0.000 0.497 114 E N 0.274 120.472 120.200 -0.002 0.000 2.480 114 E HA 0.162 4.511 4.350 -0.001 0.000 0.258 114 E C 1.514 178.114 176.600 -0.001 0.000 0.984 114 E CA 0.114 56.513 56.400 -0.002 0.000 0.930 114 E CB 0.140 29.838 29.700 -0.004 0.000 0.936 114 E HN 0.869 nan 8.360 nan 0.000 0.466 115 G N 4.048 112.847 108.800 -0.001 0.000 2.469 115 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.219 115 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.219 115 G C 1.385 176.282 174.900 -0.004 0.000 1.150 115 G CA 0.820 45.918 45.100 -0.003 0.000 0.763 115 G HN 0.671 nan 8.290 nan 0.000 0.561 116 A N 0.328 123.146 122.820 -0.003 0.000 2.076 116 A HA -0.021 4.299 4.320 -0.001 0.000 0.220 116 A C 2.206 179.791 177.584 0.001 0.000 1.160 116 A CA 1.838 53.874 52.037 -0.001 0.000 0.653 116 A CB -0.246 18.753 19.000 -0.001 0.000 0.801 116 A HN 0.430 nan 8.150 nan 0.000 0.455 117 K N -1.086 119.314 120.400 0.000 0.000 2.404 117 K HA 0.282 4.601 4.320 -0.001 0.000 0.194 117 K C 1.329 177.934 176.600 0.009 0.000 1.023 117 K CA 0.288 56.575 56.287 -0.000 0.000 1.094 117 K CB -0.057 32.438 32.500 -0.008 0.000 0.841 117 K HN 0.548 nan 8.250 nan 0.000 0.523 118 G N 2.171 110.980 108.800 0.014 0.000 2.594 118 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.297 118 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.297 118 G C 0.702 175.630 174.900 0.046 0.000 1.273 118 G CA 0.335 45.453 45.100 0.030 0.000 0.974 118 G HN 0.058 nan 8.290 nan 0.000 0.552 119 M N -0.152 119.498 119.600 0.083 0.000 2.394 119 M HA 0.061 4.540 4.480 -0.001 0.000 0.264 119 M C 2.398 178.717 176.300 0.032 0.000 1.073 119 M CA 1.655 57.018 55.300 0.105 0.000 1.111 119 M CB -0.867 31.845 32.600 0.187 0.000 1.401 119 M HN 0.484 nan 8.290 nan 0.000 0.448 120 K N 0.100 120.499 120.400 -0.002 0.000 2.103 120 K HA 0.047 4.366 4.320 -0.001 0.000 0.204 120 K C 2.084 178.639 176.600 -0.075 0.000 1.052 120 K CA 1.303 57.525 56.287 -0.108 0.000 0.945 120 K CB -1.055 31.376 32.500 -0.115 0.000 0.722 120 K HN 0.396 nan 8.250 nan 0.000 0.443 121 G N 0.453 109.233 108.800 -0.032 0.000 2.422 121 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.218 121 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.218 121 G C 1.587 176.476 174.900 -0.018 0.000 1.146 121 G CA 0.987 46.072 45.100 -0.025 0.000 0.769 121 G HN 0.365 nan 8.290 nan 0.000 0.547 122 A N 0.447 123.267 122.820 0.000 0.000 1.970 122 A HA 0.233 4.553 4.320 -0.001 0.000 0.216 122 A C 2.331 179.919 177.584 0.008 0.000 1.170 122 A CA 0.759 52.806 52.037 0.016 0.000 0.645 122 A CB -0.202 18.830 19.000 0.053 0.000 0.816 122 A HN 0.356 nan 8.150 nan 0.000 0.447 123 I N -0.543 120.018 120.570 -0.015 0.000 2.394 123 I HA -0.275 3.894 4.170 -0.001 0.000 0.251 123 I C 2.716 178.799 176.117 -0.056 0.000 1.136 123 I CA 1.141 62.418 61.300 -0.037 0.000 1.425 123 I CB -0.351 37.571 38.000 -0.130 0.000 1.079 123 I HN 0.434 nan 8.210 nan 0.000 0.425 124 Q N 0.556 120.317 119.800 -0.066 0.000 2.020 124 Q HA -0.196 4.143 4.340 -0.001 0.000 0.202 124 Q C 2.273 178.244 176.000 -0.049 0.000 0.982 124 Q CA 1.208 56.974 55.803 -0.062 0.000 0.838 124 Q CB -0.058 28.644 28.738 -0.059 0.000 0.899 124 Q HN 0.220 nan 8.270 nan 0.000 0.423 125 K N 0.481 120.856 120.400 -0.041 0.000 2.103 125 K HA -0.137 4.183 4.320 -0.001 0.000 0.207 125 K C 1.942 178.506 176.600 -0.060 0.000 1.048 125 K CA 1.324 57.584 56.287 -0.044 0.000 0.930 125 K CB -0.426 32.054 32.500 -0.034 0.000 0.716 125 K HN 0.215 nan 8.250 nan 0.000 0.444 126 A N 1.206 123.995 122.820 -0.052 0.000 1.902 126 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 126 A C 2.010 179.547 177.584 -0.078 0.000 1.181 126 A CA 1.592 53.589 52.037 -0.066 0.000 0.623 126 A CB -0.339 18.645 19.000 -0.027 0.000 0.818 126 A HN 0.412 nan 8.150 nan 0.000 0.443 127 E N -0.302 119.865 120.200 -0.055 0.000 2.150 127 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 127 E C 1.959 178.529 176.600 -0.050 0.000 0.985 127 E CA 1.127 57.499 56.400 -0.047 0.000 0.814 127 E CB -0.147 29.528 29.700 -0.041 0.000 0.752 127 E HN 0.733 nan 8.360 nan 0.000 0.466 128 E N 0.798 120.965 120.200 -0.055 0.000 2.051 128 E HA -0.177 4.172 4.350 -0.001 0.000 0.192 128 E C 2.174 178.736 176.600 -0.063 0.000 0.991 128 E CA 0.901 57.273 56.400 -0.047 0.000 0.799 128 E CB -0.102 29.572 29.700 -0.043 0.000 0.748 128 E HN 0.258 nan 8.360 nan 0.000 0.449 129 I N 0.689 121.188 120.570 -0.119 0.000 2.127 129 I HA -0.253 3.916 4.170 -0.001 0.000 0.241 129 I C 2.612 178.570 176.117 -0.264 0.000 1.075 129 I CA 0.815 61.979 61.300 -0.226 0.000 1.334 129 I CB -0.348 37.442 38.000 -0.350 0.000 1.040 129 I HN 0.045 nan 8.210 nan 0.000 0.405 130 V N 0.998 120.789 119.914 -0.205 0.000 2.594 130 V HA -0.255 3.864 4.120 -0.001 0.000 0.253 130 V C 2.550 178.696 176.094 0.087 0.000 1.069 130 V CA 2.008 64.289 62.300 -0.031 0.000 1.082 130 V CB -0.336 31.484 31.823 -0.006 0.000 0.680 130 V HN 0.448 nan 8.190 nan 0.000 0.469 131 A N -0.775 122.064 122.820 0.031 0.000 1.969 131 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 131 A C 2.396 180.022 177.584 0.070 0.000 1.169 131 A CA 1.918 53.981 52.037 0.042 0.000 0.635 131 A CB -0.703 18.305 19.000 0.013 0.000 0.810 131 A HN 0.589 nan 8.150 nan 0.000 0.445 132 S N -0.777 114.977 115.700 0.089 0.000 2.419 132 S HA -0.095 4.375 4.470 -0.001 0.000 0.235 132 S C 0.497 175.180 174.600 0.139 0.000 1.019 132 S CA 1.445 59.713 58.200 0.113 0.000 0.982 132 S CB -0.101 63.183 63.200 0.139 0.000 0.789 132 S HN 0.665 nan 8.310 nan 0.000 0.490 133 D N -1.165 119.353 120.400 0.197 0.000 2.881 133 D HA 0.226 4.865 4.640 -0.001 0.000 0.238 133 D C -2.758 173.610 176.300 0.115 0.000 1.368 133 D CA -1.275 52.788 54.000 0.105 0.000 0.871 133 D CB 0.685 41.491 40.800 0.010 0.000 1.516 133 D HN -0.130 nan 8.370 nan 0.000 0.544 134 P HA -0.090 nan 4.420 nan 0.000 0.229 134 P C 1.232 178.554 177.300 0.037 0.000 1.150 134 P CA 0.864 64.010 63.100 0.077 0.000 0.765 134 P CB 0.454 32.183 31.700 0.049 0.000 0.783 135 Q N -0.706 119.094 119.800 0.000 0.000 2.165 135 Q HA -0.022 4.317 4.340 -0.001 0.000 0.197 135 Q C 2.036 177.997 176.000 -0.066 0.000 0.952 135 Q CA 1.153 56.940 55.803 -0.027 0.000 0.848 135 Q CB -0.406 28.310 28.738 -0.036 0.000 0.931 135 Q HN 0.326 nan 8.270 nan 0.000 0.470 136 K N -0.308 120.000 120.400 -0.153 0.000 2.044 136 K HA -0.025 4.294 4.320 -0.001 0.000 0.204 136 K C 0.015 176.454 176.600 -0.268 0.000 1.049 136 K CA 0.445 56.547 56.287 -0.309 0.000 0.945 136 K CB 0.221 32.349 32.500 -0.619 0.000 0.724 136 K HN 0.041 nan 8.250 nan 0.000 0.440 137 Y N 0.719 121.018 120.300 -0.000 0.000 2.310 137 Y HA 0.329 4.879 4.550 -0.001 0.000 0.326 137 Y C -0.336 175.557 175.900 -0.012 0.000 1.151 137 Y CA -1.303 56.794 58.100 -0.005 0.000 1.195 137 Y CB 1.250 39.708 38.460 -0.002 0.000 1.210 137 Y HN -0.014 nan 8.280 nan 0.000 0.483 138 L N 4.809 126.128 121.223 0.160 0.000 2.376 138 L HA 0.537 4.876 4.340 -0.001 0.000 0.275 138 L C -1.813 175.081 176.870 0.040 0.000 0.987 138 L CA -0.875 54.002 54.840 0.062 0.000 0.828 138 L CB 1.495 43.558 42.059 0.007 0.000 1.249 138 L HN 0.602 nan 8.230 nan 0.000 0.409 139 L N 5.751 126.989 121.223 0.025 0.000 2.277 139 L HA 0.435 4.775 4.340 -0.001 0.000 0.284 139 L C 0.189 177.062 176.870 0.006 0.000 1.028 139 L CA 0.112 54.958 54.840 0.011 0.000 0.835 139 L CB 1.159 43.224 42.059 0.011 0.000 1.215 139 L HN 0.810 nan 8.230 nan 0.000 0.425 140 L N 2.376 123.594 121.223 -0.008 0.000 2.093 140 L HA 0.006 4.345 4.340 -0.001 0.000 0.208 140 L C 0.485 177.359 176.870 0.007 0.000 1.085 140 L CA 0.461 55.292 54.840 -0.016 0.000 0.755 140 L CB -0.237 41.794 42.059 -0.046 0.000 0.904 140 L HN 0.901 nan 8.230 nan 0.000 0.435 141 Q N 0.952 120.770 119.800 0.029 0.000 2.416 141 Q HA -0.232 4.107 4.340 -0.001 0.000 0.353 141 Q C 0.926 176.964 176.000 0.062 0.000 1.408 141 Q CA 0.905 56.758 55.803 0.083 0.000 0.939 141 Q CB -0.708 28.088 28.738 0.096 0.000 1.112 141 Q HN 0.661 nan 8.270 nan 0.000 0.321 142 Q N 0.741 120.534 119.800 -0.011 0.000 2.291 142 Q HA -0.108 4.231 4.340 -0.001 0.000 0.206 142 Q C 0.863 176.774 176.000 -0.150 0.000 0.976 142 Q CA 1.707 57.425 55.803 -0.142 0.000 0.875 142 Q CB -0.181 28.383 28.738 -0.290 0.000 0.927 142 Q HN 0.651 nan 8.270 nan 0.000 0.450 143 F N 1.405 121.402 119.950 0.078 0.000 2.502 143 F HA 0.002 4.528 4.527 -0.001 0.000 0.298 143 F C 1.751 177.610 175.800 0.100 0.000 1.111 143 F CA 0.980 59.048 58.000 0.113 0.000 1.445 143 F CB 0.393 39.526 39.000 0.221 0.000 1.081 143 F HN 0.273 nan 8.300 nan 0.000 0.558 144 S N -3.078 112.752 115.700 0.217 0.000 2.733 144 S HA 0.103 4.572 4.470 -0.001 0.000 0.270 144 S C 0.244 174.894 174.600 0.084 0.000 1.062 144 S CA -0.594 57.694 58.200 0.146 0.000 1.256 144 S CB -0.413 62.871 63.200 0.140 0.000 1.187 144 S HN 0.122 nan 8.310 nan 0.000 0.666 145 N N 3.776 122.513 118.700 0.062 0.000 2.452 145 N HA 0.251 4.990 4.740 -0.001 0.000 0.266 145 N C -2.007 173.517 175.510 0.023 0.000 1.209 145 N CA -1.403 51.665 53.050 0.030 0.000 0.929 145 N CB 1.251 39.742 38.487 0.006 0.000 1.063 145 N HN 0.019 nan 8.380 nan 0.000 0.472 146 P HA -0.085 nan 4.420 nan 0.000 0.219 146 P C 0.648 177.956 177.300 0.014 0.000 1.146 146 P CA 1.068 64.183 63.100 0.025 0.000 0.808 146 P CB 0.183 31.898 31.700 0.025 0.000 0.779 147 A N -0.409 122.411 122.820 -0.000 0.000 2.067 147 A HA -0.219 4.100 4.320 -0.001 0.000 0.219 147 A C 2.249 179.804 177.584 -0.048 0.000 1.158 147 A CA 1.591 53.617 52.037 -0.018 0.000 0.661 147 A CB -1.328 17.657 19.000 -0.025 0.000 0.801 147 A HN 0.175 nan 8.150 nan 0.000 0.452 148 N N 0.736 119.414 118.700 -0.037 0.000 2.047 148 N HA -0.087 4.653 4.740 -0.001 0.000 0.193 148 N C -0.814 174.705 175.510 0.014 0.000 1.055 148 N CA 1.827 54.852 53.050 -0.041 0.000 0.847 148 N CB -1.012 37.463 38.487 -0.021 0.000 1.038 148 N HN 0.263 nan 8.380 nan 0.000 0.427 149 P HA -0.120 nan 4.420 nan 0.000 0.222 149 P C 1.109 178.454 177.300 0.076 0.000 1.147 149 P CA 1.140 64.315 63.100 0.126 0.000 0.790 149 P CB -0.094 31.662 31.700 0.092 0.000 0.780 150 E N -0.238 119.977 120.200 0.024 0.000 2.153 150 E HA -0.184 4.166 4.350 -0.001 0.000 0.194 150 E C 1.886 178.473 176.600 -0.022 0.000 0.988 150 E CA 0.650 57.057 56.400 0.011 0.000 0.811 150 E CB -0.366 29.340 29.700 0.010 0.000 0.746 150 E HN 0.066 nan 8.360 nan 0.000 0.466 151 I N 1.008 121.522 120.570 -0.093 0.000 2.439 151 I HA -0.203 3.966 4.170 -0.001 0.000 0.251 151 I C 1.909 177.923 176.117 -0.171 0.000 1.139 151 I CA 1.304 62.509 61.300 -0.158 0.000 1.438 151 I CB -0.260 37.582 38.000 -0.263 0.000 1.085 151 I HN 0.174 nan 8.210 nan 0.000 0.427 152 H N -0.083 118.963 119.070 -0.041 0.000 2.423 152 H HA -0.093 4.462 4.556 -0.001 0.000 0.297 152 H C 1.931 177.214 175.328 -0.076 0.000 1.075 152 H CA 1.549 57.568 56.048 -0.048 0.000 1.342 152 H CB -0.096 29.657 29.762 -0.016 0.000 1.395 152 H HN 0.529 nan 8.280 nan 0.000 0.530 153 E N 1.148 121.383 120.200 0.058 0.000 2.208 153 E HA -0.090 4.259 4.350 -0.001 0.000 0.193 153 E C 1.543 178.074 176.600 -0.115 0.000 0.988 153 E CA 0.590 56.996 56.400 0.009 0.000 0.828 153 E CB 0.279 30.011 29.700 0.054 0.000 0.763 153 E HN 0.332 nan 8.360 nan 0.000 0.478 154 K N -0.621 119.719 120.400 -0.100 0.000 2.284 154 K HA 0.020 4.340 4.320 -0.001 0.000 0.198 154 K C 1.886 178.381 176.600 -0.175 0.000 1.048 154 K CA 1.314 57.522 56.287 -0.131 0.000 0.987 154 K CB 0.575 33.045 32.500 -0.049 0.000 0.800 154 K HN 0.202 nan 8.250 nan 0.000 0.486 155 T N -2.910 111.552 114.554 -0.154 0.000 3.330 155 T HA 0.004 4.353 4.350 -0.001 0.000 0.240 155 T C 2.080 176.692 174.700 -0.147 0.000 0.988 155 T CA 0.439 62.443 62.100 -0.160 0.000 1.253 155 T CB -0.498 68.288 68.868 -0.137 0.000 1.163 155 T HN -0.160 nan 8.240 nan 0.000 0.382 156 T N 1.952 116.474 114.554 -0.054 0.000 2.653 156 T HA -0.026 4.323 4.350 -0.001 0.000 0.268 156 T C 2.153 176.812 174.700 -0.067 0.000 1.035 156 T CA 1.840 63.943 62.100 0.003 0.000 1.154 156 T CB -1.246 67.722 68.868 0.166 0.000 0.862 156 T HN 0.621 nan 8.240 nan 0.000 0.441 157 G N 2.297 111.015 108.800 -0.137 0.000 2.433 157 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.216 157 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.216 157 G C -0.668 174.111 174.900 -0.203 0.000 1.186 157 G CA 0.549 45.554 45.100 -0.158 0.000 0.779 157 G HN 0.406 nan 8.290 nan 0.000 0.543 158 P HA -0.022 nan 4.420 nan 0.000 0.218 158 P C 1.612 178.925 177.300 0.020 0.000 1.148 158 P CA 1.214 64.097 63.100 -0.361 0.000 0.822 158 P CB 0.042 31.464 31.700 -0.463 0.000 0.784 159 E N -0.688 119.496 120.200 -0.026 0.000 2.051 159 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 159 E C 2.022 178.674 176.600 0.087 0.000 0.991 159 E CA 0.949 57.370 56.400 0.035 0.000 0.799 159 E CB -0.566 29.128 29.700 -0.010 0.000 0.748 159 E HN 0.237 nan 8.360 nan 0.000 0.449 160 I N 0.613 121.236 120.570 0.089 0.000 2.179 160 I HA -0.272 3.897 4.170 -0.001 0.000 0.242 160 I C 2.400 178.622 176.117 0.174 0.000 1.088 160 I CA 1.048 62.414 61.300 0.111 0.000 1.357 160 I CB -0.318 37.725 38.000 0.071 0.000 1.051 160 I HN 0.392 nan 8.210 nan 0.000 0.409 161 W N 2.177 123.515 121.300 0.063 0.000 2.355 161 W HA -0.215 4.444 4.660 -0.002 0.000 0.309 161 W C 2.272 178.838 176.519 0.079 0.000 1.206 161 W CA 1.785 59.190 57.345 0.100 0.000 1.284 161 W CB -0.141 29.455 29.460 0.226 0.000 1.145 161 W HN 0.187 nan 8.180 nan 0.000 0.502 162 E N 0.152 120.483 120.200 0.218 0.000 2.047 162 E HA -0.230 4.119 4.350 -0.001 0.000 0.191 162 E C 1.604 178.202 176.600 -0.004 0.000 0.987 162 E CA 1.664 58.118 56.400 0.089 0.000 0.799 162 E CB -0.391 29.400 29.700 0.152 0.000 0.752 162 E HN 0.076 nan 8.360 nan 0.000 0.449 163 D N -0.202 120.214 120.400 0.027 0.000 2.221 163 D HA -0.115 4.525 4.640 -0.001 0.000 0.204 163 D C 1.821 178.101 176.300 -0.033 0.000 0.982 163 D CA 1.622 55.628 54.000 0.011 0.000 0.857 163 D CB -0.217 40.606 40.800 0.038 0.000 0.934 163 D HN 0.287 nan 8.370 nan 0.000 0.475 164 T N -3.262 111.242 114.554 -0.083 0.000 3.069 164 T HA 0.068 4.418 4.350 -0.001 0.000 0.252 164 T C 0.178 174.744 174.700 -0.222 0.000 1.053 164 T CA -0.264 61.763 62.100 -0.122 0.000 0.964 164 T CB 0.411 69.213 68.868 -0.109 0.000 1.005 164 T HN -0.206 nan 8.240 nan 0.000 0.532 165 D N 1.475 121.710 120.400 -0.276 0.000 2.811 165 D HA -0.167 4.472 4.640 -0.001 0.000 0.231 165 D C 1.287 177.242 176.300 -0.574 0.000 1.157 165 D CA 1.611 55.407 54.000 -0.339 0.000 0.716 165 D CB -1.697 38.992 40.800 -0.185 0.000 1.077 165 D HN 0.949 nan 8.370 nan 0.000 0.428 166 G N -0.453 107.737 108.800 -1.018 0.000 2.162 166 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.260 166 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.260 166 G C 0.638 175.173 174.900 -0.608 0.000 0.976 166 G CA 0.442 44.672 45.100 -1.450 0.000 0.655 166 G HN 0.412 nan 8.290 nan 0.000 0.533 167 Q N -0.311 119.278 119.800 -0.353 0.000 2.228 167 Q HA 0.286 4.625 4.340 -0.001 0.000 0.211 167 Q C 1.001 176.956 176.000 -0.075 0.000 0.890 167 Q CA 0.201 55.907 55.803 -0.161 0.000 0.953 167 Q CB 0.728 29.397 28.738 -0.115 0.000 1.053 167 Q HN 0.694 nan 8.270 nan 0.000 0.471 168 V N 1.440 121.319 119.914 -0.058 0.000 2.488 168 V HA 0.049 4.168 4.120 -0.001 0.000 0.277 168 V C 0.329 176.473 176.094 0.083 0.000 1.046 168 V CA 0.219 62.546 62.300 0.046 0.000 0.986 168 V CB 0.968 32.852 31.823 0.101 0.000 0.989 168 V HN 0.141 nan 8.190 nan 0.000 0.475 169 D N 4.348 124.805 120.400 0.094 0.000 2.463 169 D HA 0.178 4.817 4.640 -0.001 0.000 0.237 169 D C 0.042 176.428 176.300 0.144 0.000 1.013 169 D CA 0.843 54.902 54.000 0.099 0.000 0.910 169 D CB 1.046 41.888 40.800 0.070 0.000 1.080 169 D HN 0.449 nan 8.370 nan 0.000 0.498 170 V N 1.297 121.316 119.914 0.175 0.000 2.735 170 V HA 0.384 4.503 4.120 -0.001 0.000 0.310 170 V C -1.230 175.009 176.094 0.242 0.000 1.061 170 V CA -0.976 61.449 62.300 0.208 0.000 0.913 170 V CB 2.702 34.658 31.823 0.222 0.000 1.005 170 V HN -0.065 nan 8.190 nan 0.000 0.428 171 F N 5.454 125.447 119.950 0.071 0.000 2.477 171 F HA 0.720 5.246 4.527 -0.001 0.000 0.335 171 F C -0.672 175.143 175.800 0.024 0.000 1.130 171 F CA -1.152 56.878 58.000 0.050 0.000 0.948 171 F CB 1.081 40.116 39.000 0.058 0.000 1.154 171 F HN 0.335 nan 8.300 nan 0.000 0.439 172 I N 4.991 125.213 120.570 -0.579 0.000 2.378 172 I HA 0.414 4.583 4.170 -0.001 0.000 0.291 172 I C -0.512 175.160 176.117 -0.742 0.000 0.992 172 I CA -0.708 60.276 61.300 -0.526 0.000 1.154 172 I CB 1.814 39.653 38.000 -0.267 0.000 1.315 172 I HN 0.569 nan 8.210 nan 0.000 0.448 173 S N 4.276 119.621 115.700 -0.592 0.000 2.677 173 S HA 0.593 5.062 4.470 -0.001 0.000 0.283 173 S C -0.255 174.206 174.600 -0.232 0.000 1.159 173 S CA -0.554 57.384 58.200 -0.437 0.000 1.001 173 S CB 1.390 64.303 63.200 -0.478 0.000 1.032 173 S HN 0.823 nan 8.310 nan 0.000 0.487 174 G N 2.801 111.500 108.800 -0.168 0.000 2.365 174 G HA2 0.454 4.413 3.960 -0.001 0.000 0.249 174 G HA3 0.454 4.413 3.960 -0.001 0.000 0.249 174 G C -0.404 174.440 174.900 -0.094 0.000 1.288 174 G CA -0.231 44.797 45.100 -0.118 0.000 0.887 174 G HN 0.773 nan 8.290 nan 0.000 0.524 175 V N 2.942 122.805 119.914 -0.085 0.000 2.432 175 V HA 0.565 4.684 4.120 -0.001 0.000 0.275 175 V C 1.109 177.174 176.094 -0.048 0.000 1.043 175 V CA 0.653 62.914 62.300 -0.066 0.000 0.925 175 V CB 1.056 32.838 31.823 -0.068 0.000 0.985 175 V HN 0.933 nan 8.190 nan 0.000 0.466 176 G N 2.988 111.770 108.800 -0.029 0.000 2.531 176 G HA2 0.037 3.997 3.960 -0.001 0.000 0.210 176 G HA3 0.037 3.997 3.960 -0.001 0.000 0.210 176 G C 1.248 176.163 174.900 0.026 0.000 1.547 176 G CA 0.907 46.011 45.100 0.007 0.000 0.740 176 G HN 0.660 nan 8.290 nan 0.000 0.611 177 T N -2.691 111.841 114.554 -0.038 0.000 3.037 177 T HA 0.387 4.737 4.350 -0.001 0.000 0.251 177 T C 1.885 176.594 174.700 0.015 0.000 1.079 177 T CA 1.113 63.197 62.100 -0.027 0.000 1.067 177 T CB 0.444 69.166 68.868 -0.243 0.000 0.948 177 T HN 1.668 nan 8.240 nan 0.000 0.496 178 G N 0.425 109.218 108.800 -0.012 0.000 2.176 178 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.253 178 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.253 178 G C 1.142 176.048 174.900 0.011 0.000 0.979 178 G CA 0.097 45.196 45.100 -0.002 0.000 0.641 178 G HN 0.903 nan 8.290 nan 0.000 0.530 179 G N -0.016 108.793 108.800 0.015 0.000 2.418 179 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.217 179 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.217 179 G C 1.689 176.580 174.900 -0.016 0.000 1.158 179 G CA 2.409 47.556 45.100 0.077 0.000 0.771 179 G HN 0.675 nan 8.290 nan 0.000 0.545 180 T N 1.064 115.454 114.554 -0.272 0.000 2.674 180 T HA -0.121 4.228 4.350 -0.001 0.000 0.265 180 T C 2.289 176.944 174.700 -0.075 0.000 1.039 180 T CA 1.169 62.932 62.100 -0.560 0.000 1.150 180 T CB -0.311 68.329 68.868 -0.381 0.000 0.864 180 T HN 0.185 nan 8.240 nan 0.000 0.427 181 L N 0.596 121.852 121.223 0.055 0.000 2.012 181 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 181 L C 2.569 179.531 176.870 0.154 0.000 1.073 181 L CA 1.631 56.600 54.840 0.215 0.000 0.748 181 L CB -0.772 41.344 42.059 0.094 0.000 0.891 181 L HN 0.260 nan 8.230 nan 0.000 0.431 182 T N -0.521 114.081 114.554 0.080 0.000 2.708 182 T HA -0.116 4.233 4.350 -0.001 0.000 0.266 182 T C 1.616 176.355 174.700 0.065 0.000 1.037 182 T CA 1.250 63.391 62.100 0.069 0.000 1.146 182 T CB -0.779 68.125 68.868 0.060 0.000 0.865 182 T HN 0.637 nan 8.240 nan 0.000 0.435 183 G N 0.934 109.779 108.800 0.074 0.000 2.404 183 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.215 183 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.215 183 G C 1.722 176.653 174.900 0.050 0.000 1.174 183 G CA 0.739 45.892 45.100 0.089 0.000 0.780 183 G HN 0.416 nan 8.290 nan 0.000 0.537 184 V N 1.110 121.013 119.914 -0.018 0.000 2.295 184 V HA -0.189 3.930 4.120 -0.001 0.000 0.246 184 V C 3.185 179.198 176.094 -0.135 0.000 1.049 184 V CA 2.395 64.595 62.300 -0.166 0.000 1.024 184 V CB -0.950 30.539 31.823 -0.557 0.000 0.648 184 V HN 0.393 nan 8.190 nan 0.000 0.447 185 T N -0.492 114.018 114.554 -0.073 0.000 2.788 185 T HA -0.189 4.160 4.350 -0.001 0.000 0.268 185 T C 2.049 176.742 174.700 -0.011 0.000 1.044 185 T CA 1.379 63.470 62.100 -0.015 0.000 1.139 185 T CB -0.247 68.661 68.868 0.068 0.000 0.867 185 T HN 0.409 nan 8.240 nan 0.000 0.454 186 R N -0.407 120.102 120.500 0.014 0.000 2.096 186 R HA -0.080 4.259 4.340 -0.001 0.000 0.235 186 R C 2.286 178.577 176.300 -0.015 0.000 1.127 186 R CA 1.319 57.423 56.100 0.006 0.000 0.968 186 R CB -0.411 29.909 30.300 0.033 0.000 0.861 186 R HN 0.432 nan 8.270 nan 0.000 0.440 187 Y N 1.326 121.562 120.300 -0.107 0.000 2.133 187 Y HA -0.155 4.394 4.550 -0.001 0.000 0.287 187 Y C 1.961 177.723 175.900 -0.230 0.000 1.134 187 Y CA 1.438 59.446 58.100 -0.153 0.000 1.133 187 Y CB -0.194 38.181 38.460 -0.141 0.000 0.987 187 Y HN -0.096 nan 8.280 nan 0.000 0.502 188 I N -0.077 120.344 120.570 -0.247 0.000 2.193 188 I HA -0.275 3.895 4.170 -0.001 0.000 0.240 188 I C 2.288 178.229 176.117 -0.293 0.000 1.084 188 I CA 1.596 62.693 61.300 -0.338 0.000 1.365 188 I CB -0.393 37.571 38.000 -0.061 0.000 1.064 188 I HN 0.113 nan 8.210 nan 0.000 0.410 189 K N 0.605 120.912 120.400 -0.155 0.000 2.116 189 K HA -0.011 4.308 4.320 -0.001 0.000 0.203 189 K C 2.043 178.559 176.600 -0.140 0.000 1.052 189 K CA 1.248 57.470 56.287 -0.108 0.000 0.952 189 K CB -0.190 32.286 32.500 -0.041 0.000 0.729 189 K HN 0.411 nan 8.250 nan 0.000 0.446 190 G N 0.352 109.057 108.800 -0.158 0.000 2.557 190 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.213 190 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.213 190 G C 1.476 176.247 174.900 -0.214 0.000 1.221 190 G CA 0.547 45.560 45.100 -0.145 0.000 0.832 190 G HN 0.108 nan 8.290 nan 0.000 0.556 191 T N 1.254 115.629 114.554 -0.299 0.000 2.708 191 T HA -0.041 4.308 4.350 -0.001 0.000 0.266 191 T C 2.213 176.613 174.700 -0.500 0.000 1.037 191 T CA 1.160 63.036 62.100 -0.374 0.000 1.146 191 T CB -0.063 68.540 68.868 -0.443 0.000 0.865 191 T HN 0.026 nan 8.240 nan 0.000 0.435 192 K N 0.331 120.286 120.400 -0.742 0.000 2.418 192 K HA 0.199 4.518 4.320 -0.001 0.000 0.195 192 K C 1.645 177.983 176.600 -0.437 0.000 1.035 192 K CA 0.559 56.378 56.287 -0.780 0.000 1.003 192 K CB -0.208 31.399 32.500 -1.488 0.000 0.793 192 K HN 0.501 nan 8.250 nan 0.000 0.494 193 G N 2.201 110.817 108.800 -0.307 0.000 2.153 193 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.252 193 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.252 193 G C 0.180 175.023 174.900 -0.096 0.000 0.994 193 G CA 0.511 45.513 45.100 -0.163 0.000 0.698 193 G HN 0.325 nan 8.290 nan 0.000 0.521 194 K N 1.518 121.859 120.400 -0.098 0.000 2.187 194 K HA 0.329 4.648 4.320 -0.001 0.000 0.242 194 K C 2.023 178.629 176.600 0.010 0.000 1.179 194 K CA 0.455 56.749 56.287 0.012 0.000 1.097 194 K CB -0.352 32.223 32.500 0.126 0.000 1.634 194 K HN 0.343 nan 8.250 nan 0.000 0.335 195 T N -1.135 113.418 114.554 -0.001 0.000 2.929 195 T HA -0.149 4.201 4.350 -0.001 0.000 0.271 195 T C 0.918 175.630 174.700 0.020 0.000 1.085 195 T CA 1.240 63.342 62.100 0.003 0.000 1.125 195 T CB -0.221 68.644 68.868 -0.004 0.000 0.874 195 T HN 0.571 nan 8.240 nan 0.000 0.494 196 D N 0.542 120.959 120.400 0.029 0.000 2.319 196 D HA 0.191 4.830 4.640 -0.001 0.000 0.230 196 D C 0.461 176.790 176.300 0.048 0.000 1.094 196 D CA -0.592 53.426 54.000 0.030 0.000 0.856 196 D CB -0.581 40.230 40.800 0.018 0.000 0.915 196 D HN 0.416 nan 8.370 nan 0.000 0.517 197 L N 0.325 121.589 121.223 0.069 0.000 2.426 197 L HA 0.270 4.610 4.340 -0.001 0.000 0.271 197 L C -0.576 176.357 176.870 0.106 0.000 1.169 197 L CA -0.214 54.686 54.840 0.101 0.000 0.836 197 L CB 0.502 42.631 42.059 0.117 0.000 1.112 197 L HN -0.100 nan 8.230 nan 0.000 0.465 198 I N 3.958 124.610 120.570 0.136 0.000 2.312 198 I HA 0.274 4.444 4.170 -0.001 0.000 0.290 198 I C -0.000 176.222 176.117 0.174 0.000 1.008 198 I CA 0.201 61.591 61.300 0.150 0.000 1.226 198 I CB 1.301 39.419 38.000 0.196 0.000 1.371 198 I HN 0.573 nan 8.210 nan 0.000 0.468 199 T N 6.078 120.723 114.554 0.153 0.000 2.744 199 T HA 0.493 4.842 4.350 -0.001 0.000 0.291 199 T C -0.152 174.594 174.700 0.076 0.000 0.957 199 T CA -0.406 61.793 62.100 0.165 0.000 1.002 199 T CB 0.820 69.795 68.868 0.179 0.000 0.919 199 T HN 0.167 nan 8.240 nan 0.000 0.468 200 V N 3.040 122.956 119.914 0.003 0.000 2.417 200 V HA 0.713 4.832 4.120 -0.001 0.000 0.291 200 V C 0.243 176.272 176.094 -0.108 0.000 1.024 200 V CA -1.097 61.171 62.300 -0.054 0.000 0.861 200 V CB 1.382 33.151 31.823 -0.090 0.000 0.985 200 V HN 1.025 nan 8.190 nan 0.000 0.436 201 A N 5.007 127.779 122.820 -0.079 0.000 2.290 201 A HA 0.801 5.120 4.320 -0.001 0.000 0.310 201 A C -0.505 177.017 177.584 -0.103 0.000 1.202 201 A CA -0.437 51.545 52.037 -0.091 0.000 0.837 201 A CB 1.006 19.972 19.000 -0.057 0.000 1.139 201 A HN 0.669 nan 8.150 nan 0.000 0.509 202 V N 3.167 123.008 119.914 -0.122 0.000 2.483 202 V HA 0.614 4.733 4.120 -0.001 0.000 0.295 202 V C 0.067 176.091 176.094 -0.116 0.000 1.035 202 V CA -0.337 61.891 62.300 -0.119 0.000 0.896 202 V CB 1.248 32.992 31.823 -0.131 0.000 0.986 202 V HN 1.108 nan 8.190 nan 0.000 0.447 203 E N 5.373 125.500 120.200 -0.121 0.000 2.458 203 E HA 0.642 4.991 4.350 -0.001 0.000 0.278 203 E C -3.151 173.345 176.600 -0.173 0.000 1.004 203 E CA -2.228 54.083 56.400 -0.148 0.000 0.823 203 E CB 2.618 32.239 29.700 -0.132 0.000 1.396 203 E HN 0.397 nan 8.360 nan 0.000 0.463 204 P HA 0.051 nan 4.420 nan 0.000 0.286 204 P C 0.778 177.984 177.300 -0.156 0.000 1.261 204 P CA -0.257 62.698 63.100 -0.242 0.000 0.821 204 P CB 1.459 32.878 31.700 -0.470 0.000 1.013 205 T N -1.469 113.025 114.554 -0.101 0.000 2.759 205 T HA -0.157 4.192 4.350 -0.001 0.000 0.269 205 T C 0.895 175.564 174.700 -0.051 0.000 1.042 205 T CA 1.418 63.478 62.100 -0.066 0.000 1.140 205 T CB -0.915 67.924 68.868 -0.048 0.000 0.864 205 T HN 0.297 nan 8.240 nan 0.000 0.455 206 D N 1.030 121.406 120.400 -0.040 0.000 2.378 206 D HA 0.155 4.794 4.640 -0.001 0.000 0.227 206 D C 0.618 176.917 176.300 -0.002 0.000 1.012 206 D CA 0.437 54.435 54.000 -0.003 0.000 0.905 206 D CB 0.108 40.933 40.800 0.041 0.000 0.895 206 D HN 0.438 nan 8.370 nan 0.000 0.532 207 S N 0.397 116.064 115.700 -0.055 0.000 2.680 207 S HA 0.137 4.606 4.470 -0.001 0.000 0.153 207 S C -2.684 171.868 174.600 -0.081 0.000 1.224 207 S CA -0.756 57.417 58.200 -0.045 0.000 1.197 207 S CB 0.667 63.857 63.200 -0.017 0.000 1.634 207 S HN -0.133 nan 8.310 nan 0.000 0.422 208 P HA 0.163 nan 4.420 nan 0.000 0.237 208 P C 1.138 178.414 177.300 -0.041 0.000 1.723 208 P CA -0.030 63.035 63.100 -0.058 0.000 0.882 208 P CB 0.200 31.872 31.700 -0.045 0.000 1.810 209 V N 0.498 120.387 119.914 -0.042 0.000 2.490 209 V HA -0.225 3.894 4.120 -0.001 0.000 0.250 209 V C 2.411 178.491 176.094 -0.024 0.000 1.061 209 V CA 1.664 63.950 62.300 -0.024 0.000 1.064 209 V CB -0.670 31.141 31.823 -0.019 0.000 0.670 209 V HN 0.218 nan 8.190 nan 0.000 0.461 210 I N 0.139 120.685 120.570 -0.039 0.000 2.353 210 I HA -0.153 4.016 4.170 -0.001 0.000 0.248 210 I C 2.620 178.724 176.117 -0.022 0.000 1.119 210 I CA 1.264 62.545 61.300 -0.031 0.000 1.417 210 I CB -0.568 37.407 38.000 -0.042 0.000 1.078 210 I HN 0.268 nan 8.210 nan 0.000 0.421 211 A N 0.515 123.318 122.820 -0.027 0.000 1.898 211 A HA -0.238 4.081 4.320 -0.001 0.000 0.216 211 A C 2.269 179.846 177.584 -0.012 0.000 1.181 211 A CA 1.504 53.528 52.037 -0.021 0.000 0.620 211 A CB -0.594 18.390 19.000 -0.027 0.000 0.819 211 A HN 0.442 nan 8.150 nan 0.000 0.442 212 Q N -0.403 119.391 119.800 -0.011 0.000 2.020 212 Q HA -0.107 4.232 4.340 -0.001 0.000 0.202 212 Q C 2.463 178.463 176.000 0.000 0.000 0.982 212 Q CA 1.518 57.318 55.803 -0.004 0.000 0.838 212 Q CB -0.479 28.257 28.738 -0.002 0.000 0.899 212 Q HN 0.658 nan 8.270 nan 0.000 0.423 213 A N 1.193 124.014 122.820 0.002 0.000 1.873 213 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 213 A C 2.096 179.684 177.584 0.006 0.000 1.193 213 A CA 1.465 53.507 52.037 0.007 0.000 0.629 213 A CB -0.916 18.090 19.000 0.010 0.000 0.826 213 A HN 0.335 nan 8.150 nan 0.000 0.447 214 L N -1.208 120.016 121.223 0.003 0.000 2.265 214 L HA -0.133 4.206 4.340 -0.001 0.000 0.215 214 L C 2.556 179.428 176.870 0.004 0.000 1.117 214 L CA 0.808 55.651 54.840 0.004 0.000 0.782 214 L CB -0.311 41.749 42.059 0.002 0.000 0.914 214 L HN 0.469 nan 8.230 nan 0.000 0.441 215 A N -0.815 122.006 122.820 0.002 0.000 2.307 215 A HA 0.365 4.684 4.320 -0.001 0.000 0.218 215 A C 1.741 179.327 177.584 0.003 0.000 1.228 215 A CA 0.571 52.609 52.037 0.002 0.000 0.857 215 A CB -0.250 18.750 19.000 -0.000 0.000 0.897 215 A HN 0.469 nan 8.150 nan 0.000 0.495 216 G N -0.322 108.481 108.800 0.005 0.000 2.189 216 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.267 216 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.267 216 G C 0.116 175.019 174.900 0.006 0.000 0.975 216 G CA 0.736 45.840 45.100 0.006 0.000 0.644 216 G HN 0.650 nan 8.290 nan 0.000 0.537 217 E N 0.240 120.443 120.200 0.004 0.000 2.376 217 E HA 0.407 4.756 4.350 -0.001 0.000 0.254 217 E C 0.422 177.026 176.600 0.006 0.000 1.213 217 E CA -0.473 55.929 56.400 0.004 0.000 0.945 217 E CB 0.645 30.347 29.700 0.002 0.000 1.057 217 E HN 0.402 nan 8.360 nan 0.000 0.479 218 E N 1.359 121.563 120.200 0.006 0.000 2.344 218 E HA 0.019 4.369 4.350 -0.001 0.000 0.270 218 E C -0.419 176.187 176.600 0.010 0.000 1.021 218 E CA -0.584 55.820 56.400 0.008 0.000 0.887 218 E CB 0.483 30.187 29.700 0.006 0.000 0.997 218 E HN 0.246 nan 8.360 nan 0.000 0.429 219 I N 4.970 125.549 120.570 0.015 0.000 2.581 219 I HA 0.004 4.173 4.170 -0.001 0.000 0.285 219 I C 0.144 176.273 176.117 0.020 0.000 1.129 219 I CA 0.771 62.083 61.300 0.020 0.000 1.397 219 I CB -0.050 37.970 38.000 0.033 0.000 1.399 219 I HN 0.449 nan 8.210 nan 0.000 0.537 220 K N 8.340 128.750 120.400 0.016 0.000 2.621 220 K HA 0.378 4.698 4.320 -0.001 0.000 0.233 220 K C -2.397 174.215 176.600 0.020 0.000 0.972 220 K CA -1.238 55.059 56.287 0.017 0.000 0.988 220 K CB 2.191 34.697 32.500 0.010 0.000 1.187 220 K HN 0.382 nan 8.250 nan 0.000 0.471 221 P HA 0.442 nan 4.420 nan 0.000 0.279 221 P C -0.295 177.031 177.300 0.043 0.000 1.276 221 P CA -0.364 62.760 63.100 0.040 0.000 0.801 221 P CB 1.580 33.316 31.700 0.061 0.000 1.127 222 G N -0.690 108.148 108.800 0.062 0.000 2.649 222 G HA2 0.548 4.508 3.960 -0.001 0.000 0.290 222 G HA3 0.548 4.508 3.960 -0.001 0.000 0.290 222 G C -3.152 171.813 174.900 0.109 0.000 1.426 222 G CA -1.041 44.098 45.100 0.064 0.000 0.794 222 G HN 0.417 nan 8.290 nan 0.000 0.483 223 P HA 0.390 nan 4.420 nan 0.000 0.275 223 P C -1.063 176.308 177.300 0.118 0.000 1.228 223 P CA 0.194 63.330 63.100 0.061 0.000 0.786 223 P CB 1.151 32.861 31.700 0.016 0.000 0.927 224 H N -1.669 117.404 119.070 0.005 0.000 2.981 224 H HA 0.473 5.028 4.556 -0.001 0.000 0.327 224 H C -0.313 175.017 175.328 0.004 0.000 1.342 224 H CA -0.946 55.101 56.048 -0.002 0.000 1.123 224 H CB 0.932 30.689 29.762 -0.008 0.000 1.851 224 H HN 0.140 nan 8.280 nan 0.000 0.531 225 K N 0.747 121.168 120.400 0.035 0.000 2.373 225 K HA 0.317 4.637 4.320 -0.001 0.000 0.202 225 K C -0.171 176.462 176.600 0.056 0.000 1.025 225 K CA 0.036 56.315 56.287 -0.012 0.000 1.115 225 K CB 0.458 32.960 32.500 0.003 0.000 0.858 225 K HN 0.462 nan 8.250 nan 0.000 0.525 226 I N 3.175 123.898 120.570 0.254 0.000 2.227 226 I HA 0.015 4.185 4.170 -0.001 0.000 0.297 226 I C -0.020 176.213 176.117 0.194 0.000 1.173 226 I CA -0.227 61.192 61.300 0.198 0.000 1.356 226 I CB -0.146 37.955 38.000 0.170 0.000 1.485 226 I HN 0.034 nan 8.210 nan 0.000 0.604 227 Q N 4.224 124.095 119.800 0.119 0.000 2.269 227 Q HA 0.099 4.438 4.340 -0.001 0.000 0.300 227 Q C 1.295 177.394 176.000 0.164 0.000 1.070 227 Q CA 1.006 56.895 55.803 0.143 0.000 0.957 227 Q CB 0.524 29.397 28.738 0.226 0.000 1.131 227 Q HN 0.970 nan 8.270 nan 0.000 0.377 228 G N 2.284 111.170 108.800 0.143 0.000 2.313 228 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.215 228 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.215 228 G C 0.171 175.131 174.900 0.101 0.000 1.023 228 G CA 0.035 45.206 45.100 0.119 0.000 0.626 228 G HN 0.713 nan 8.290 nan 0.000 0.503 229 I N -2.472 118.171 120.570 0.121 0.000 3.023 229 I HA 0.778 4.947 4.170 -0.001 0.000 0.312 229 I C 0.927 177.112 176.117 0.114 0.000 1.056 229 I CA -0.578 60.764 61.300 0.070 0.000 1.033 229 I CB 2.047 40.044 38.000 -0.005 0.000 1.233 229 I HN 1.698 nan 8.210 nan 0.000 0.462 230 G N 2.461 111.261 108.800 -0.000 0.000 2.417 230 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.291 230 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.291 230 G C 0.549 175.519 174.900 0.116 0.000 1.094 230 G CA 0.152 45.233 45.100 -0.030 0.000 1.146 230 G HN 1.388 nan 8.290 nan 0.000 0.519 231 A N 0.017 122.829 122.820 -0.013 0.000 2.172 231 A HA 0.498 4.818 4.320 -0.001 0.000 0.216 231 A C 2.717 180.309 177.584 0.013 0.000 1.154 231 A CA 1.955 53.965 52.037 -0.045 0.000 0.701 231 A CB -0.307 18.494 19.000 -0.331 0.000 0.789 231 A HN 2.751 nan 8.150 nan 0.000 0.465 232 G N -2.272 106.525 108.800 -0.004 0.000 2.141 232 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.242 232 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.242 232 G C 0.047 175.067 174.900 0.199 0.000 0.982 232 G CA 0.466 45.629 45.100 0.106 0.000 0.662 232 G HN 1.697 nan 8.290 nan 0.000 0.527 233 F N -2.411 117.524 119.950 -0.024 0.000 2.817 233 F HA 0.746 5.272 4.527 -0.001 0.000 0.317 233 F C -0.824 174.969 175.800 -0.012 0.000 1.168 233 F CA -2.237 55.743 58.000 -0.033 0.000 0.911 233 F CB 0.593 39.551 39.000 -0.070 0.000 1.337 233 F HN -0.052 nan 8.300 nan 0.000 0.464 234 I N 2.704 123.356 120.570 0.136 0.000 2.308 234 I HA 0.347 4.517 4.170 -0.001 0.000 0.293 234 I C -2.330 173.865 176.117 0.131 0.000 1.078 234 I CA -2.482 58.842 61.300 0.041 0.000 1.292 234 I CB -0.139 37.906 38.000 0.075 0.000 1.423 234 I HN 0.402 nan 8.210 nan 0.000 0.493 235 P HA 0.167 nan 4.420 nan 0.000 0.272 235 P C 1.191 178.604 177.300 0.187 0.000 1.223 235 P CA -0.203 62.997 63.100 0.166 0.000 0.784 235 P CB 0.841 32.618 31.700 0.129 0.000 0.923 236 G N 1.412 110.350 108.800 0.231 0.000 2.471 236 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.219 236 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.219 236 G C 1.106 176.076 174.900 0.116 0.000 1.125 236 G CA 0.329 45.520 45.100 0.152 0.000 0.775 236 G HN 0.443 nan 8.290 nan 0.000 0.548 237 N N -0.006 118.769 118.700 0.125 0.000 2.398 237 N HA 0.092 4.831 4.740 -0.001 0.000 0.188 237 N C 0.142 175.692 175.510 0.066 0.000 1.122 237 N CA -0.010 53.092 53.050 0.087 0.000 0.866 237 N CB 0.279 38.813 38.487 0.078 0.000 0.970 237 N HN 0.215 nan 8.380 nan 0.000 0.462 238 L N 1.646 122.907 121.223 0.063 0.000 2.272 238 L HA 0.180 4.519 4.340 -0.001 0.000 0.284 238 L C -0.490 176.405 176.870 0.042 0.000 1.045 238 L CA -0.375 54.489 54.840 0.041 0.000 0.842 238 L CB 0.681 42.753 42.059 0.022 0.000 1.224 238 L HN -0.172 nan 8.230 nan 0.000 0.430 239 D N 4.531 124.956 120.400 0.042 0.000 2.402 239 D HA 0.001 4.640 4.640 -0.001 0.000 0.235 239 D C 1.120 177.439 176.300 0.033 0.000 1.226 239 D CA -0.369 53.654 54.000 0.038 0.000 0.918 239 D CB 1.085 41.907 40.800 0.038 0.000 1.043 239 D HN 0.406 nan 8.370 nan 0.000 0.506 240 L N 4.324 125.564 121.223 0.029 0.000 2.189 240 L HA -0.197 4.142 4.340 -0.001 0.000 0.214 240 L C 2.223 179.107 176.870 0.023 0.000 1.097 240 L CA 1.628 56.482 54.840 0.023 0.000 0.764 240 L CB -0.501 41.571 42.059 0.021 0.000 0.900 240 L HN 0.552 nan 8.230 nan 0.000 0.436 241 K N -1.653 118.762 120.400 0.024 0.000 2.525 241 K HA -0.032 4.287 4.320 -0.001 0.000 0.192 241 K C 1.484 178.100 176.600 0.026 0.000 1.029 241 K CA 0.727 57.027 56.287 0.023 0.000 1.029 241 K CB -0.148 32.364 32.500 0.019 0.000 0.814 241 K HN 0.324 nan 8.250 nan 0.000 0.503 242 L N 0.962 122.204 121.223 0.032 0.000 2.554 242 L HA 0.273 4.612 4.340 -0.001 0.000 0.225 242 L C 0.698 177.598 176.870 0.051 0.000 1.104 242 L CA -0.293 54.572 54.840 0.041 0.000 0.866 242 L CB 0.084 42.172 42.059 0.048 0.000 1.047 242 L HN 0.127 nan 8.230 nan 0.000 0.468 243 I N 0.711 121.306 120.570 0.042 0.000 2.496 243 I HA -0.031 4.138 4.170 -0.001 0.000 0.285 243 I C 0.687 176.827 176.117 0.039 0.000 1.080 243 I CA 0.180 61.504 61.300 0.039 0.000 1.404 243 I CB 0.912 38.925 38.000 0.021 0.000 1.403 243 I HN 0.082 nan 8.210 nan 0.000 0.539 244 D N 4.548 124.978 120.400 0.049 0.000 2.380 244 D HA 0.091 4.730 4.640 -0.001 0.000 0.212 244 D C 0.460 176.790 176.300 0.049 0.000 1.021 244 D CA 0.821 54.853 54.000 0.054 0.000 0.884 244 D CB 0.779 41.623 40.800 0.074 0.000 1.001 244 D HN 0.433 nan 8.370 nan 0.000 0.506 245 K N 0.214 120.637 120.400 0.037 0.000 2.551 245 K HA 0.438 4.757 4.320 -0.001 0.000 0.269 245 K C -1.907 174.686 176.600 -0.011 0.000 0.949 245 K CA -0.557 55.742 56.287 0.021 0.000 0.849 245 K CB 2.746 35.270 32.500 0.039 0.000 1.411 245 K HN -0.321 nan 8.250 nan 0.000 0.432 246 V N 2.720 122.619 119.914 -0.024 0.000 2.531 246 V HA 0.507 4.626 4.120 -0.001 0.000 0.301 246 V C -1.018 175.041 176.094 -0.058 0.000 1.034 246 V CA -0.881 61.392 62.300 -0.044 0.000 0.865 246 V CB 1.730 33.531 31.823 -0.037 0.000 0.995 246 V HN 0.508 nan 8.190 nan 0.000 0.424 247 V N 3.282 123.149 119.914 -0.079 0.000 2.487 247 V HA 0.750 4.869 4.120 -0.001 0.000 0.298 247 V C 0.644 176.686 176.094 -0.088 0.000 1.028 247 V CA -0.373 61.875 62.300 -0.087 0.000 0.860 247 V CB 1.922 33.678 31.823 -0.110 0.000 0.991 247 V HN 0.968 nan 8.190 nan 0.000 0.427 248 G N 5.114 113.866 108.800 -0.079 0.000 2.348 248 G HA2 0.679 4.638 3.960 -0.001 0.000 0.312 248 G HA3 0.679 4.638 3.960 -0.001 0.000 0.312 248 G C -0.816 174.035 174.900 -0.082 0.000 1.126 248 G CA -0.356 44.694 45.100 -0.083 0.000 0.865 248 G HN 0.422 nan 8.290 nan 0.000 0.474 249 I N 1.186 121.702 120.570 -0.090 0.000 2.646 249 I HA 0.376 4.545 4.170 -0.001 0.000 0.299 249 I C 0.867 176.942 176.117 -0.071 0.000 1.036 249 I CA -0.648 60.603 61.300 -0.081 0.000 1.074 249 I CB 1.829 39.776 38.000 -0.088 0.000 1.258 249 I HN 0.623 nan 8.210 nan 0.000 0.430 250 T N 0.558 115.077 114.554 -0.058 0.000 2.874 250 T HA 0.279 4.628 4.350 -0.001 0.000 0.281 250 T C 1.023 175.700 174.700 -0.039 0.000 0.994 250 T CA -0.542 61.532 62.100 -0.044 0.000 1.015 250 T CB 1.116 69.961 68.868 -0.038 0.000 1.028 250 T HN 0.447 nan 8.240 nan 0.000 0.523 251 N N 0.948 119.635 118.700 -0.021 0.000 2.104 251 N HA -0.110 4.629 4.740 -0.001 0.000 0.190 251 N C 1.671 177.155 175.510 -0.044 0.000 1.024 251 N CA 1.392 54.432 53.050 -0.017 0.000 0.853 251 N CB -0.449 38.038 38.487 -0.001 0.000 1.008 251 N HN 0.698 nan 8.380 nan 0.000 0.424 252 E N 1.043 121.217 120.200 -0.044 0.000 2.106 252 E HA -0.088 4.261 4.350 -0.001 0.000 0.192 252 E C 1.834 178.394 176.600 -0.066 0.000 0.984 252 E CA 0.793 57.160 56.400 -0.055 0.000 0.806 252 E CB -0.129 29.543 29.700 -0.046 0.000 0.750 252 E HN 0.498 nan 8.360 nan 0.000 0.458 253 E N 0.191 120.354 120.200 -0.062 0.000 2.072 253 E HA -0.128 4.222 4.350 -0.001 0.000 0.191 253 E C 2.018 178.570 176.600 -0.081 0.000 0.985 253 E CA 0.920 57.279 56.400 -0.068 0.000 0.801 253 E CB -0.130 29.531 29.700 -0.065 0.000 0.750 253 E HN 0.272 nan 8.360 nan 0.000 0.452 254 A N 1.248 124.019 122.820 -0.083 0.000 1.858 254 A HA -0.177 4.142 4.320 -0.001 0.000 0.216 254 A C 2.190 179.698 177.584 -0.127 0.000 1.190 254 A CA 1.120 53.098 52.037 -0.098 0.000 0.617 254 A CB -0.633 18.315 19.000 -0.086 0.000 0.827 254 A HN 0.130 nan 8.150 nan 0.000 0.443 255 I N 0.743 121.235 120.570 -0.130 0.000 2.163 255 I HA -0.279 3.890 4.170 -0.001 0.000 0.243 255 I C 2.892 178.905 176.117 -0.174 0.000 1.085 255 I CA 1.817 63.013 61.300 -0.174 0.000 1.347 255 I CB -0.275 37.630 38.000 -0.159 0.000 1.044 255 I HN 0.523 nan 8.210 nan 0.000 0.408 256 S N -0.650 114.972 115.700 -0.130 0.000 2.406 256 S HA -0.114 4.355 4.470 -0.001 0.000 0.228 256 S C 1.900 176.437 174.600 -0.104 0.000 1.020 256 S CA 1.399 59.531 58.200 -0.114 0.000 0.965 256 S CB -0.769 62.379 63.200 -0.086 0.000 0.798 256 S HN 0.354 nan 8.310 nan 0.000 0.488 257 T N 2.451 116.945 114.554 -0.100 0.000 2.904 257 T HA 0.204 4.554 4.350 -0.001 0.000 0.267 257 T C 2.168 176.810 174.700 -0.097 0.000 1.059 257 T CA 1.068 63.115 62.100 -0.088 0.000 1.137 257 T CB -0.594 68.224 68.868 -0.083 0.000 0.879 257 T HN 0.606 nan 8.240 nan 0.000 0.467 258 A N 2.224 124.966 122.820 -0.130 0.000 1.898 258 A HA -0.101 4.219 4.320 -0.001 0.000 0.216 258 A C 2.414 179.919 177.584 -0.131 0.000 1.181 258 A CA 0.974 52.923 52.037 -0.148 0.000 0.620 258 A CB -0.343 18.525 19.000 -0.220 0.000 0.819 258 A HN 0.233 nan 8.150 nan 0.000 0.442 259 R N -0.256 120.153 120.500 -0.151 0.000 2.091 259 R HA -0.098 4.241 4.340 -0.001 0.000 0.238 259 R C 2.253 178.522 176.300 -0.053 0.000 1.136 259 R CA 1.482 57.516 56.100 -0.110 0.000 0.959 259 R CB -0.541 29.685 30.300 -0.123 0.000 0.856 259 R HN 0.567 nan 8.270 nan 0.000 0.437 260 R N 0.508 120.974 120.500 -0.056 0.000 2.081 260 R HA -0.036 4.303 4.340 -0.001 0.000 0.235 260 R C 2.520 178.805 176.300 -0.024 0.000 1.131 260 R CA 0.975 57.053 56.100 -0.035 0.000 0.960 260 R CB -0.456 29.820 30.300 -0.039 0.000 0.856 260 R HN 0.167 nan 8.270 nan 0.000 0.436 261 L N 0.282 121.485 121.223 -0.032 0.000 2.079 261 L HA -0.239 4.101 4.340 -0.001 0.000 0.210 261 L C 2.537 179.407 176.870 -0.000 0.000 1.081 261 L CA 1.499 56.327 54.840 -0.019 0.000 0.752 261 L CB -0.232 41.809 42.059 -0.029 0.000 0.896 261 L HN 0.267 nan 8.230 nan 0.000 0.433 262 M N -1.230 118.375 119.600 0.008 0.000 2.098 262 M HA -0.160 4.319 4.480 -0.001 0.000 0.262 262 M C 2.110 178.430 176.300 0.034 0.000 1.072 262 M CA 1.636 56.959 55.300 0.037 0.000 1.133 262 M CB -0.341 32.306 32.600 0.079 0.000 1.344 262 M HN 0.151 nan 8.290 nan 0.000 0.414 263 E N 0.162 120.378 120.200 0.027 0.000 2.208 263 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 263 E C 1.562 178.171 176.600 0.014 0.000 0.988 263 E CA 0.943 57.357 56.400 0.024 0.000 0.828 263 E CB 0.028 29.739 29.700 0.019 0.000 0.763 263 E HN 0.582 nan 8.360 nan 0.000 0.478 264 E N -0.152 120.052 120.200 0.007 0.000 2.389 264 E HA -0.002 4.347 4.350 -0.001 0.000 0.199 264 E C 1.332 177.935 176.600 0.005 0.000 0.978 264 E CA 0.255 56.657 56.400 0.003 0.000 0.912 264 E CB 0.549 30.247 29.700 -0.003 0.000 0.907 264 E HN 0.095 nan 8.360 nan 0.000 0.494 265 E N -0.549 119.655 120.200 0.007 0.000 2.514 265 E HA 0.111 4.461 4.350 -0.001 0.000 0.215 265 E C 0.846 177.454 176.600 0.015 0.000 0.946 265 E CA 0.509 56.914 56.400 0.009 0.000 1.038 265 E CB 1.449 31.153 29.700 0.006 0.000 1.069 265 E HN 0.241 nan 8.360 nan 0.000 0.503 266 G N 2.458 111.269 108.800 0.019 0.000 2.225 266 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.264 266 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.264 266 G C 0.131 175.047 174.900 0.026 0.000 1.060 266 G CA 0.282 45.396 45.100 0.024 0.000 0.833 266 G HN 0.233 nan 8.290 nan 0.000 0.498 267 I N 0.749 121.335 120.570 0.027 0.000 2.390 267 I HA 0.303 4.472 4.170 -0.001 0.000 0.283 267 I C 0.876 177.015 176.117 0.037 0.000 1.016 267 I CA -0.944 60.374 61.300 0.030 0.000 1.151 267 I CB 1.230 39.244 38.000 0.022 0.000 1.293 267 I HN -0.025 nan 8.210 nan 0.000 0.458 268 L N 6.127 127.380 121.223 0.049 0.000 2.584 268 L HA 0.205 4.544 4.340 -0.001 0.000 0.272 268 L C 0.519 177.428 176.870 0.064 0.000 1.195 268 L CA 0.357 55.240 54.840 0.071 0.000 0.920 268 L CB 0.251 42.350 42.059 0.068 0.000 1.173 268 L HN 0.711 nan 8.230 nan 0.000 0.489 269 A N 3.243 126.095 122.820 0.052 0.000 2.475 269 A HA 0.778 5.097 4.320 -0.001 0.000 0.301 269 A C -0.038 177.487 177.584 -0.100 0.000 1.059 269 A CA -0.115 51.917 52.037 -0.007 0.000 0.710 269 A CB 1.470 20.447 19.000 -0.039 0.000 1.288 269 A HN 0.688 nan 8.150 nan 0.000 0.408 270 G N -0.227 108.455 108.800 -0.196 0.000 2.557 270 G HA2 0.471 4.430 3.960 -0.001 0.000 0.292 270 G HA3 0.471 4.430 3.960 -0.001 0.000 0.292 270 G C 0.831 175.408 174.900 -0.539 0.000 1.237 270 G CA -0.524 44.192 45.100 -0.641 0.000 0.978 270 G HN 0.668 nan 8.290 nan 0.000 0.498 271 I N 0.340 120.488 120.570 -0.704 0.000 2.163 271 I HA -0.228 3.942 4.170 -0.001 0.000 0.243 271 I C 3.019 179.012 176.117 -0.207 0.000 1.085 271 I CA 1.971 63.055 61.300 -0.360 0.000 1.347 271 I CB -0.298 37.547 38.000 -0.257 0.000 1.044 271 I HN 0.534 nan 8.210 nan 0.000 0.408 272 S N -0.256 115.349 115.700 -0.157 0.000 2.474 272 S HA -0.090 4.379 4.470 -0.001 0.000 0.235 272 S C 1.943 176.487 174.600 -0.093 0.000 0.997 272 S CA 1.236 59.385 58.200 -0.085 0.000 0.949 272 S CB -0.342 62.841 63.200 -0.028 0.000 0.766 272 S HN 0.335 nan 8.310 nan 0.000 0.517 273 S N 1.525 117.158 115.700 -0.113 0.000 2.395 273 S HA 0.140 4.610 4.470 -0.001 0.000 0.225 273 S C 2.107 176.649 174.600 -0.097 0.000 1.027 273 S CA 0.854 59.001 58.200 -0.088 0.000 0.965 273 S CB -0.923 62.231 63.200 -0.076 0.000 0.812 273 S HN 0.748 nan 8.310 nan 0.000 0.482 274 G N 1.483 110.210 108.800 -0.122 0.000 2.402 274 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.216 274 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.216 274 G C 1.555 176.393 174.900 -0.103 0.000 1.162 274 G CA 0.855 45.886 45.100 -0.115 0.000 0.777 274 G HN 0.550 nan 8.290 nan 0.000 0.539 275 A N 1.199 123.957 122.820 -0.103 0.000 1.902 275 A HA 0.246 4.565 4.320 -0.001 0.000 0.217 275 A C 2.799 180.322 177.584 -0.102 0.000 1.181 275 A CA 2.308 54.287 52.037 -0.097 0.000 0.623 275 A CB -0.757 18.189 19.000 -0.090 0.000 0.818 275 A HN 0.763 nan 8.150 nan 0.000 0.443 276 A N -0.774 121.984 122.820 -0.103 0.000 1.930 276 A HA 0.064 4.383 4.320 -0.001 0.000 0.217 276 A C 2.179 179.698 177.584 -0.108 0.000 1.175 276 A CA 1.645 53.612 52.037 -0.116 0.000 0.627 276 A CB -0.741 18.187 19.000 -0.120 0.000 0.815 276 A HN 0.378 nan 8.150 nan 0.000 0.443 277 V N -0.232 119.627 119.914 -0.091 0.000 2.548 277 V HA -0.169 3.950 4.120 -0.001 0.000 0.249 277 V C 2.979 179.023 176.094 -0.084 0.000 1.055 277 V CA 1.602 63.855 62.300 -0.079 0.000 1.065 277 V CB -1.010 30.774 31.823 -0.064 0.000 0.681 277 V HN 0.591 nan 8.190 nan 0.000 0.462 278 A N 0.178 122.945 122.820 -0.088 0.000 1.933 278 A HA -0.091 4.228 4.320 -0.001 0.000 0.218 278 A C 2.417 179.942 177.584 -0.099 0.000 1.175 278 A CA 1.903 53.887 52.037 -0.087 0.000 0.628 278 A CB -0.632 18.317 19.000 -0.085 0.000 0.814 278 A HN 0.548 nan 8.150 nan 0.000 0.444 279 A N -0.115 122.638 122.820 -0.112 0.000 1.933 279 A HA 0.179 4.498 4.320 -0.001 0.000 0.218 279 A C 2.477 179.969 177.584 -0.154 0.000 1.175 279 A CA 1.940 53.898 52.037 -0.133 0.000 0.628 279 A CB -0.923 17.994 19.000 -0.139 0.000 0.814 279 A HN 1.011 nan 8.150 nan 0.000 0.444 280 A N -0.160 122.579 122.820 -0.135 0.000 1.902 280 A HA -0.045 4.274 4.320 -0.001 0.000 0.217 280 A C 2.156 179.664 177.584 -0.126 0.000 1.181 280 A CA 1.468 53.425 52.037 -0.133 0.000 0.623 280 A CB -0.599 18.349 19.000 -0.088 0.000 0.818 280 A HN 0.472 nan 8.150 nan 0.000 0.443 281 L N -0.740 120.423 121.223 -0.099 0.000 2.083 281 L HA -0.211 4.129 4.340 -0.001 0.000 0.209 281 L C 2.585 179.398 176.870 -0.095 0.000 1.083 281 L CA 1.679 56.471 54.840 -0.081 0.000 0.752 281 L CB -0.434 41.586 42.059 -0.065 0.000 0.899 281 L HN 0.380 nan 8.230 nan 0.000 0.433 282 K N 0.071 120.401 120.400 -0.116 0.000 2.097 282 K HA -0.124 4.195 4.320 -0.001 0.000 0.205 282 K C 2.072 178.569 176.600 -0.172 0.000 1.050 282 K CA 1.074 57.288 56.287 -0.121 0.000 0.938 282 K CB -0.139 32.290 32.500 -0.119 0.000 0.718 282 K HN 0.281 nan 8.250 nan 0.000 0.442 283 L N 0.980 122.037 121.223 -0.277 0.000 2.141 283 L HA -0.164 4.175 4.340 -0.001 0.000 0.209 283 L C 2.135 178.815 176.870 -0.316 0.000 1.094 283 L CA 1.077 55.605 54.840 -0.519 0.000 0.763 283 L CB -0.308 41.211 42.059 -0.901 0.000 0.908 283 L HN 0.222 nan 8.230 nan 0.000 0.437 284 Q N -0.152 119.559 119.800 -0.148 0.000 2.515 284 Q HA -0.148 4.191 4.340 -0.001 0.000 0.212 284 Q C 1.494 177.503 176.000 0.014 0.000 0.970 284 Q CA 0.565 56.360 55.803 -0.013 0.000 0.941 284 Q CB 0.106 28.838 28.738 -0.009 0.000 0.998 284 Q HN 0.545 nan 8.270 nan 0.000 0.518 285 E N 0.607 120.799 120.200 -0.015 0.000 2.371 285 E HA -0.068 4.281 4.350 -0.001 0.000 0.194 285 E C 0.126 176.749 176.600 0.038 0.000 1.012 285 E CA 0.048 56.450 56.400 0.003 0.000 0.860 285 E CB 0.341 30.030 29.700 -0.018 0.000 0.811 285 E HN 0.155 nan 8.360 nan 0.000 0.502 286 D N 0.726 121.175 120.400 0.081 0.000 2.225 286 D HA -0.033 4.606 4.640 -0.001 0.000 0.248 286 D C 0.874 177.282 176.300 0.181 0.000 1.096 286 D CA -0.094 53.998 54.000 0.154 0.000 0.863 286 D CB 1.150 42.115 40.800 0.274 0.000 1.156 286 D HN 0.114 nan 8.370 nan 0.000 0.450 287 E N 1.436 121.700 120.200 0.106 0.000 2.160 287 E HA -0.226 4.123 4.350 -0.001 0.000 0.195 287 E C 1.289 177.916 176.600 0.044 0.000 0.991 287 E CA 1.272 57.712 56.400 0.067 0.000 0.810 287 E CB -0.204 29.516 29.700 0.034 0.000 0.742 287 E HN 0.368 nan 8.360 nan 0.000 0.466 288 S N 0.033 115.743 115.700 0.017 0.000 2.474 288 S HA -0.064 4.406 4.470 -0.001 0.000 0.235 288 S C 1.322 175.752 174.600 -0.284 0.000 0.997 288 S CA 0.489 58.599 58.200 -0.151 0.000 0.949 288 S CB -0.386 62.664 63.200 -0.251 0.000 0.766 288 S HN 0.303 nan 8.310 nan 0.000 0.517 289 F N 1.658 121.608 119.950 0.001 0.000 2.695 289 F HA 0.271 4.797 4.527 -0.002 0.000 0.303 289 F C 2.266 178.067 175.800 0.001 0.000 1.091 289 F CA -0.074 57.927 58.000 0.002 0.000 1.300 289 F CB -0.442 38.558 39.000 -0.001 0.000 1.071 289 F HN 0.090 nan 8.300 nan 0.000 0.578 290 T N -0.048 114.586 114.554 0.133 0.000 2.759 290 T HA -0.214 4.135 4.350 -0.001 0.000 0.269 290 T C 1.274 176.008 174.700 0.057 0.000 1.042 290 T CA 1.647 63.797 62.100 0.083 0.000 1.140 290 T CB -0.265 68.633 68.868 0.050 0.000 0.864 290 T HN 0.135 nan 8.240 nan 0.000 0.455 291 N N 0.507 119.229 118.700 0.037 0.000 2.275 291 N HA 0.206 4.946 4.740 -0.001 0.000 0.236 291 N C -0.411 175.115 175.510 0.026 0.000 1.154 291 N CA 0.006 53.071 53.050 0.024 0.000 0.866 291 N CB 0.556 39.046 38.487 0.006 0.000 1.093 291 N HN 0.310 nan 8.380 nan 0.000 0.515 292 K N 0.540 120.973 120.400 0.054 0.000 2.130 292 K HA 0.303 4.622 4.320 -0.001 0.000 0.268 292 K C -0.553 176.095 176.600 0.080 0.000 0.983 292 K CA -0.692 55.634 56.287 0.065 0.000 0.893 292 K CB 0.901 33.457 32.500 0.093 0.000 1.066 292 K HN 0.026 nan 8.250 nan 0.000 0.450 293 N N 3.022 121.760 118.700 0.064 0.000 2.408 293 N HA 0.203 4.943 4.740 -0.001 0.000 0.257 293 N C -0.577 174.984 175.510 0.085 0.000 1.064 293 N CA 0.039 53.124 53.050 0.059 0.000 0.952 293 N CB 0.571 39.079 38.487 0.035 0.000 1.093 293 N HN 0.376 nan 8.380 nan 0.000 0.490 294 I N 2.094 122.712 120.570 0.080 0.000 2.339 294 I HA 0.241 4.411 4.170 -0.001 0.000 0.290 294 I C -0.114 176.051 176.117 0.081 0.000 0.994 294 I CA -0.936 60.416 61.300 0.087 0.000 1.191 294 I CB 1.590 39.625 38.000 0.058 0.000 1.343 294 I HN -0.040 nan 8.210 nan 0.000 0.458 295 V N 7.563 127.553 119.914 0.127 0.000 2.370 295 V HA 0.351 4.470 4.120 -0.001 0.000 0.279 295 V C 0.056 176.212 176.094 0.103 0.000 1.029 295 V CA -0.529 61.863 62.300 0.153 0.000 0.870 295 V CB 1.780 33.756 31.823 0.254 0.000 0.984 295 V HN 0.401 nan 8.190 nan 0.000 0.451 296 V N 5.905 125.844 119.914 0.041 0.000 2.555 296 V HA 0.470 4.589 4.120 -0.001 0.000 0.302 296 V C -0.082 176.007 176.094 -0.009 0.000 1.038 296 V CA -0.719 61.553 62.300 -0.047 0.000 0.887 296 V CB 2.093 33.882 31.823 -0.056 0.000 0.991 296 V HN 0.571 nan 8.190 nan 0.000 0.434 297 I N 5.542 126.076 120.570 -0.061 0.000 2.396 297 I HA 0.258 4.428 4.170 -0.001 0.000 0.289 297 I C -0.049 176.056 176.117 -0.019 0.000 1.056 297 I CA 0.093 61.393 61.300 -0.001 0.000 1.365 297 I CB 1.016 39.006 38.000 -0.016 0.000 1.407 297 I HN 0.410 nan 8.210 nan 0.000 0.509 298 L N 9.205 130.434 121.223 0.011 0.000 2.287 298 L HA 0.249 4.588 4.340 -0.001 0.000 0.280 298 L C -1.477 175.411 176.870 0.029 0.000 1.055 298 L CA -1.426 53.417 54.840 0.006 0.000 0.863 298 L CB 1.030 43.096 42.059 0.013 0.000 1.245 298 L HN 0.293 nan 8.230 nan 0.000 0.432 299 P HA -0.128 nan 4.420 nan 0.000 0.215 299 P C 0.261 177.618 177.300 0.095 0.000 1.153 299 P CA 1.004 64.137 63.100 0.054 0.000 0.853 299 P CB 0.326 32.052 31.700 0.043 0.000 0.788 300 S N -3.873 111.894 115.700 0.112 0.000 2.671 300 S HA 0.548 5.017 4.470 -0.001 0.000 0.277 300 S C -0.662 174.045 174.600 0.178 0.000 1.165 300 S CA -0.794 57.517 58.200 0.185 0.000 0.822 300 S CB 1.389 64.774 63.200 0.307 0.000 1.150 300 S HN -0.035 nan 8.310 nan 0.000 0.479 301 S N -0.773 115.067 115.700 0.234 0.000 2.578 301 S HA 0.575 5.044 4.470 -0.001 0.000 0.283 301 S C 1.361 176.151 174.600 0.316 0.000 1.195 301 S CA -0.111 58.207 58.200 0.196 0.000 1.050 301 S CB 0.574 63.853 63.200 0.132 0.000 1.012 301 S HN 1.233 nan 8.310 nan 0.000 0.511 302 G N 1.757 110.707 108.800 0.250 0.000 2.509 302 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.218 302 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.218 302 G C 1.048 176.221 174.900 0.455 0.000 1.124 302 G CA 0.615 45.947 45.100 0.386 0.000 0.776 302 G HN 0.862 nan 8.290 nan 0.000 0.547 303 E N 0.133 120.481 120.200 0.247 0.000 2.265 303 E HA -0.089 4.261 4.350 -0.001 0.000 0.196 303 E C 2.272 178.933 176.600 0.102 0.000 0.996 303 E CA 0.351 56.819 56.400 0.113 0.000 0.832 303 E CB -0.053 29.646 29.700 -0.002 0.000 0.756 303 E HN 0.417 nan 8.360 nan 0.000 0.491 304 R N -0.792 119.787 120.500 0.132 0.000 2.320 304 R HA -0.011 4.328 4.340 -0.001 0.000 0.211 304 R C -0.101 176.009 176.300 -0.316 0.000 0.931 304 R CA 0.310 56.342 56.100 -0.114 0.000 1.071 304 R CB 0.269 30.435 30.300 -0.223 0.000 1.025 304 R HN 0.191 nan 8.270 nan 0.000 0.495 305 Y N -1.305 119.090 120.300 0.158 0.000 2.742 305 Y HA 0.192 4.741 4.550 -0.001 0.000 0.248 305 Y C 0.753 176.853 175.900 0.334 0.000 1.132 305 Y CA -0.508 57.716 58.100 0.207 0.000 1.142 305 Y CB 0.396 38.972 38.460 0.194 0.000 1.222 305 Y HN -0.056 nan 8.280 nan 0.000 0.575 306 L N 0.011 121.434 121.223 0.333 0.000 2.353 306 L HA -0.161 4.178 4.340 -0.001 0.000 0.220 306 L C 1.943 179.010 176.870 0.328 0.000 1.133 306 L CA 1.837 56.833 54.840 0.260 0.000 0.798 306 L CB -0.148 41.937 42.059 0.044 0.000 0.922 306 L HN 0.352 nan 8.230 nan 0.000 0.445 307 S N -2.504 113.342 115.700 0.243 0.000 2.557 307 S HA 0.070 4.540 4.470 -0.001 0.000 0.223 307 S C 0.799 175.512 174.600 0.188 0.000 0.969 307 S CA -0.128 58.187 58.200 0.192 0.000 0.927 307 S CB -0.420 62.844 63.200 0.106 0.000 0.806 307 S HN 0.413 nan 8.310 nan 0.000 0.489 308 T N -2.157 112.543 114.554 0.244 0.000 2.893 308 T HA 0.777 5.126 4.350 -0.001 0.000 0.279 308 T C 1.494 176.268 174.700 0.124 0.000 0.991 308 T CA -0.207 61.999 62.100 0.177 0.000 0.950 308 T CB 0.873 69.870 68.868 0.216 0.000 1.223 308 T HN 0.166 nan 8.240 nan 0.000 0.585 309 A N -0.140 122.710 122.820 0.050 0.000 2.024 309 A HA 0.037 4.356 4.320 -0.001 0.000 0.220 309 A C 2.299 179.821 177.584 -0.104 0.000 1.164 309 A CA 1.216 53.244 52.037 -0.015 0.000 0.643 309 A CB -1.259 17.726 19.000 -0.025 0.000 0.806 309 A HN 0.852 nan 8.150 nan 0.000 0.451 310 L N -2.062 119.059 121.223 -0.170 0.000 2.137 310 L HA -0.207 4.132 4.340 -0.001 0.000 0.213 310 L C 1.364 177.792 176.870 -0.736 0.000 1.085 310 L CA 1.763 56.308 54.840 -0.490 0.000 0.760 310 L CB -0.181 41.481 42.059 -0.662 0.000 0.893 310 L HN 0.552 nan 8.230 nan 0.000 0.434 311 F N -2.644 117.189 119.950 -0.195 0.000 2.746 311 F HA 0.292 4.819 4.527 -0.001 0.000 0.320 311 F C 1.852 177.404 175.800 -0.413 0.000 1.097 311 F CA 0.282 58.011 58.000 -0.452 0.000 1.195 311 F CB -0.280 38.198 39.000 -0.870 0.000 1.056 311 F HN -0.093 nan 8.300 nan 0.000 0.562 312 A N 0.390 123.176 122.820 -0.056 0.000 2.032 312 A HA -0.311 4.009 4.320 -0.001 0.000 0.221 312 A C 1.863 179.424 177.584 -0.039 0.000 1.165 312 A CA 2.563 54.592 52.037 -0.014 0.000 0.645 312 A CB -0.780 18.221 19.000 0.002 0.000 0.807 312 A HN 0.452 nan 8.150 nan 0.000 0.453 313 D N -1.043 119.308 120.400 -0.082 0.000 2.162 313 D HA -0.035 4.604 4.640 -0.001 0.000 0.203 313 D C 1.831 178.091 176.300 -0.068 0.000 0.967 313 D CA 0.849 54.809 54.000 -0.067 0.000 0.840 313 D CB -0.097 40.654 40.800 -0.082 0.000 0.972 313 D HN 0.397 nan 8.370 nan 0.000 0.482 314 L N -0.510 120.626 121.223 -0.145 0.000 2.095 314 L HA 0.103 4.442 4.340 -0.001 0.000 0.204 314 L C 0.341 177.207 176.870 -0.006 0.000 1.080 314 L CA 0.185 54.944 54.840 -0.136 0.000 0.759 314 L CB -0.121 41.799 42.059 -0.231 0.000 0.914 314 L HN 0.036 nan 8.230 nan 0.000 0.439 315 F N 0.160 120.158 119.950 0.079 0.000 2.495 315 F HA 0.073 4.599 4.527 -0.001 0.000 0.365 315 F C 1.161 176.975 175.800 0.024 0.000 1.090 315 F CA -0.761 57.260 58.000 0.035 0.000 1.235 315 F CB 0.734 39.746 39.000 0.020 0.000 1.119 315 F HN 0.071 nan 8.300 nan 0.000 0.562 316 T N -1.415 113.278 114.554 0.231 0.000 2.855 316 T HA 0.222 4.571 4.350 -0.001 0.000 0.275 316 T C 1.051 175.795 174.700 0.072 0.000 1.022 316 T CA -0.736 61.434 62.100 0.117 0.000 0.977 316 T CB 0.949 69.867 68.868 0.083 0.000 1.559 316 T HN 0.430 nan 8.240 nan 0.000 0.600 317 E N 0.343 120.567 120.200 0.040 0.000 2.106 317 E HA -0.105 4.244 4.350 -0.001 0.000 0.192 317 E C 1.954 178.550 176.600 -0.007 0.000 0.984 317 E CA 1.073 57.483 56.400 0.016 0.000 0.806 317 E CB -0.374 29.333 29.700 0.012 0.000 0.750 317 E HN 0.733 nan 8.360 nan 0.000 0.458 318 K N 0.931 121.327 120.400 -0.006 0.000 2.209 318 K HA -0.181 4.138 4.320 -0.001 0.000 0.204 318 K C 1.154 177.711 176.600 -0.073 0.000 1.048 318 K CA 1.329 57.599 56.287 -0.028 0.000 0.940 318 K CB 0.194 32.686 32.500 -0.013 0.000 0.729 318 K HN -0.069 nan 8.250 nan 0.000 0.451 319 E N -0.358 119.779 120.200 -0.105 0.000 2.431 319 E HA 0.089 4.438 4.350 -0.001 0.000 0.200 319 E C 1.426 177.871 176.600 -0.258 0.000 0.995 319 E CA 0.165 56.416 56.400 -0.249 0.000 0.915 319 E CB 0.370 29.782 29.700 -0.479 0.000 0.930 319 E HN 0.206 nan 8.360 nan 0.000 0.496 320 L N 0.018 121.158 121.223 -0.138 0.000 2.253 320 L HA 0.147 4.487 4.340 -0.001 0.000 0.205 320 L C 0.581 177.411 176.870 -0.066 0.000 1.078 320 L CA 0.558 55.343 54.840 -0.092 0.000 0.805 320 L CB 0.159 42.209 42.059 -0.017 0.000 0.963 320 L HN -0.003 nan 8.230 nan 0.000 0.459 321 Q N 0.167 119.936 119.800 -0.053 0.000 2.312 321 Q HA 0.300 4.639 4.340 -0.001 0.000 0.263 321 Q C -0.743 175.229 176.000 -0.047 0.000 0.995 321 Q CA -0.583 55.196 55.803 -0.040 0.000 0.853 321 Q CB 2.424 31.148 28.738 -0.023 0.000 1.300 321 Q HN -0.012 nan 8.270 nan 0.000 0.448 322 Q N 0.000 119.774 119.800 -0.043 0.000 2.315 322 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 322 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 322 Q CB 0.000 28.716 28.738 -0.037 0.000 1.108 322 Q HN 0.000 nan 8.270 nan 0.000 0.481