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 1skf_1_A DATA FIRST_RESID 1 DATA SEQUENCE VTKPTIAAVG GYAMNNGTGT TLYTKAADTR RSTGSTTKIM TAKVVLAQSN DATA SEQUENCE LNLDAKVTIQ KAYSDYVVAN NASQAHLIVG DKVTVRQLLY GLMLPSGCDA DATA SEQUENCE AYALADKYGS GSTRAARVKS FIGKMNTAAT NLGLHNTHFD SFDGIGNGAN DATA SEQUENCE YSTPRDLTKI ASSAMKNSTF RTVVKTKAYT AKTVTKTGSI RTMDTWKNTN DATA SEQUENCE GLLSSYSGAI GVKTGSGPEA KYCLVFAATR GGKTVIGTVL ASTSIPARES DATA SEQUENCE DATKIMNYGF AL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.240 176.094 0.243 0.000 1.182 1 V CA 0.000 62.394 62.300 0.157 0.000 1.235 1 V CB 0.000 31.930 31.823 0.178 0.000 1.184 2 T N 0.560 115.244 114.554 0.218 0.000 2.902 2 T HA 0.523 4.873 4.350 -0.001 0.000 0.283 2 T C -0.339 174.408 174.700 0.078 0.000 1.009 2 T CA -0.510 61.684 62.100 0.157 0.000 1.051 2 T CB 1.477 70.389 68.868 0.073 0.000 0.999 2 T HN 0.845 nan 8.240 nan 0.000 0.474 3 K N 3.104 123.467 120.400 -0.061 0.000 2.451 3 K HA 0.126 4.445 4.320 -0.001 0.000 0.280 3 K C -2.012 174.438 176.600 -0.251 0.000 1.020 3 K CA -1.152 54.893 56.287 -0.404 0.000 1.008 3 K CB 0.204 32.589 32.500 -0.192 0.000 0.917 3 K HN 0.396 nan 8.250 nan 0.000 0.478 4 P HA 0.115 nan 4.420 nan 0.000 0.282 4 P C -0.940 176.317 177.300 -0.072 0.000 1.249 4 P CA -0.465 62.537 63.100 -0.164 0.000 0.806 4 P CB 1.211 32.783 31.700 -0.213 0.000 0.984 5 T N 3.017 117.545 114.554 -0.044 0.000 2.799 5 T HA 0.561 4.910 4.350 -0.001 0.000 0.286 5 T C 0.466 175.154 174.700 -0.019 0.000 0.973 5 T CA -0.302 61.793 62.100 -0.008 0.000 1.035 5 T CB 0.031 68.895 68.868 -0.006 0.000 0.932 5 T HN 0.357 nan 8.240 nan 0.000 0.469 6 I N -0.408 120.168 120.570 0.010 0.000 3.002 6 I HA 0.833 5.002 4.170 -0.001 0.000 0.310 6 I C 0.832 176.961 176.117 0.020 0.000 1.087 6 I CA -1.390 59.907 61.300 -0.004 0.000 1.017 6 I CB 1.788 39.779 38.000 -0.014 0.000 1.226 6 I HN 0.580 nan 8.210 nan 0.000 0.443 7 A N 2.818 125.647 122.820 0.014 0.000 2.021 7 A HA 0.530 4.850 4.320 -0.001 0.000 0.216 7 A C 1.415 179.027 177.584 0.047 0.000 1.163 7 A CA 0.709 52.761 52.037 0.026 0.000 0.676 7 A CB -0.562 18.448 19.000 0.017 0.000 0.818 7 A HN 0.966 nan 8.150 nan 0.000 0.453 8 A N 0.064 122.918 122.820 0.058 0.000 2.498 8 A HA 0.363 4.682 4.320 -0.001 0.000 0.239 8 A C 1.355 178.989 177.584 0.082 0.000 1.068 8 A CA 0.355 52.440 52.037 0.081 0.000 0.766 8 A CB 0.159 19.219 19.000 0.101 0.000 1.003 8 A HN 1.161 nan 8.150 nan 0.000 0.497 9 V N 0.706 120.665 119.914 0.075 0.000 3.129 9 V HA 0.401 4.520 4.120 -0.001 0.000 0.259 9 V C 0.923 177.060 176.094 0.073 0.000 1.116 9 V CA 0.879 63.216 62.300 0.062 0.000 1.127 9 V CB -1.127 30.724 31.823 0.045 0.000 0.742 9 V HN 1.141 nan 8.190 nan 0.000 0.474 10 G N -1.057 107.799 108.800 0.095 0.000 2.617 10 G HA2 0.704 4.663 3.960 -0.001 0.000 0.306 10 G HA3 0.704 4.663 3.960 -0.001 0.000 0.306 10 G C -0.624 174.378 174.900 0.171 0.000 1.360 10 G CA -0.237 44.929 45.100 0.110 0.000 0.983 10 G HN 0.813 nan 8.290 nan 0.000 0.496 11 G N -0.697 108.240 108.800 0.228 0.000 2.742 11 G HA2 0.644 4.604 3.960 -0.001 0.000 0.296 11 G HA3 0.644 4.604 3.960 -0.001 0.000 0.296 11 G C -2.331 172.834 174.900 0.441 0.000 1.436 11 G CA -0.636 44.674 45.100 0.350 0.000 0.928 11 G HN 1.021 nan 8.290 nan 0.000 0.520 12 Y N 0.057 120.528 120.300 0.285 0.000 2.604 12 Y HA 0.708 5.257 4.550 -0.002 0.000 0.331 12 Y C -1.085 174.926 175.900 0.186 0.000 1.158 12 Y CA -0.253 57.981 58.100 0.223 0.000 1.056 12 Y CB 2.011 40.518 38.460 0.078 0.000 1.330 12 Y HN 1.372 nan 8.280 nan 0.000 0.457 13 A N 6.158 128.583 122.820 -0.660 0.000 2.566 13 A HA 0.843 5.162 4.320 -0.001 0.000 0.297 13 A C -1.475 175.725 177.584 -0.639 0.000 1.059 13 A CA -0.389 51.390 52.037 -0.430 0.000 0.691 13 A CB 1.339 20.315 19.000 -0.040 0.000 1.282 13 A HN 1.050 nan 8.150 nan 0.000 0.401 14 M N 0.994 120.381 119.600 -0.355 0.000 2.683 14 M HA 0.600 5.079 4.480 -0.001 0.000 0.274 14 M C -1.109 175.124 176.300 -0.111 0.000 1.272 14 M CA -0.804 54.372 55.300 -0.208 0.000 0.833 14 M CB 1.798 34.361 32.600 -0.061 0.000 1.708 14 M HN 0.545 nan 8.290 nan 0.000 0.463 15 N N 1.867 120.527 118.700 -0.068 0.000 2.411 15 N HA 0.120 4.860 4.740 -0.001 0.000 0.259 15 N C -0.300 175.202 175.510 -0.013 0.000 1.103 15 N CA 0.306 53.330 53.050 -0.043 0.000 0.954 15 N CB 0.832 39.304 38.487 -0.024 0.000 1.085 15 N HN 0.976 nan 8.380 nan 0.000 0.485 16 N N 2.833 121.529 118.700 -0.005 0.000 2.166 16 N HA -0.133 4.606 4.740 -0.001 0.000 0.186 16 N C 1.406 176.925 175.510 0.016 0.000 1.019 16 N CA 1.303 54.359 53.050 0.009 0.000 0.856 16 N CB 0.053 38.552 38.487 0.019 0.000 0.993 16 N HN 0.671 nan 8.380 nan 0.000 0.426 17 G N -0.501 108.312 108.800 0.022 0.000 2.403 17 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.216 17 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.216 17 G C 1.519 176.429 174.900 0.017 0.000 1.154 17 G CA 1.465 46.578 45.100 0.022 0.000 0.784 17 G HN 0.534 nan 8.290 nan 0.000 0.538 18 T N -3.882 110.682 114.554 0.015 0.000 3.014 18 T HA 0.390 4.740 4.350 -0.001 0.000 0.250 18 T C 1.933 176.643 174.700 0.017 0.000 1.060 18 T CA 0.983 63.092 62.100 0.014 0.000 1.040 18 T CB 0.348 69.224 68.868 0.013 0.000 0.971 18 T HN 1.328 nan 8.240 nan 0.000 0.497 19 G N 1.178 109.990 108.800 0.020 0.000 2.179 19 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.260 19 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.260 19 G C 0.212 175.139 174.900 0.045 0.000 0.977 19 G CA 0.232 45.353 45.100 0.035 0.000 0.641 19 G HN 0.721 nan 8.290 nan 0.000 0.533 20 T N 2.474 117.042 114.554 0.024 0.000 2.834 20 T HA 0.447 4.796 4.350 -0.001 0.000 0.298 20 T C 0.836 175.541 174.700 0.008 0.000 0.966 20 T CA 0.807 62.920 62.100 0.021 0.000 1.141 20 T CB 0.960 69.832 68.868 0.006 0.000 0.905 20 T HN 0.266 nan 8.240 nan 0.000 0.535 21 T N 4.599 119.174 114.554 0.034 0.000 2.916 21 T HA 0.116 4.465 4.350 -0.001 0.000 0.303 21 T C 0.829 175.499 174.700 -0.050 0.000 1.025 21 T CA -0.463 61.633 62.100 -0.007 0.000 1.142 21 T CB 0.470 69.401 68.868 0.106 0.000 0.947 21 T HN 0.243 nan 8.240 nan 0.000 0.544 22 L N 2.287 123.440 121.223 -0.116 0.000 2.653 22 L HA 0.450 4.789 4.340 -0.001 0.000 0.230 22 L C -0.197 176.757 176.870 0.141 0.000 1.055 22 L CA 0.632 55.456 54.840 -0.028 0.000 0.880 22 L CB -0.150 41.863 42.059 -0.076 0.000 1.195 22 L HN 0.718 nan 8.230 nan 0.000 0.492 23 Y N -1.315 118.926 120.300 -0.098 0.000 2.544 23 Y HA 0.581 5.130 4.550 -0.001 0.000 0.342 23 Y C -0.929 174.950 175.900 -0.036 0.000 1.062 23 Y CA -0.743 57.361 58.100 0.008 0.000 1.023 23 Y CB 1.972 40.465 38.460 0.053 0.000 1.308 23 Y HN -0.211 nan 8.280 nan 0.000 0.457 24 T N 5.499 119.607 114.554 -0.744 0.000 2.993 24 T HA 0.454 4.804 4.350 -0.001 0.000 0.312 24 T C -2.009 172.364 174.700 -0.545 0.000 1.115 24 T CA -0.862 61.019 62.100 -0.365 0.000 1.027 24 T CB 1.050 69.861 68.868 -0.095 0.000 1.116 24 T HN 0.597 nan 8.240 nan 0.000 0.464 25 K N 2.635 122.932 120.400 -0.172 0.000 2.707 25 K HA 0.546 4.866 4.320 -0.001 0.000 0.283 25 K C -0.088 176.525 176.600 0.022 0.000 1.105 25 K CA 0.022 56.263 56.287 -0.076 0.000 1.018 25 K CB 0.498 33.019 32.500 0.034 0.000 1.315 25 K HN 0.957 nan 8.250 nan 0.000 0.495 26 A N 2.631 125.451 122.820 -0.000 0.000 2.704 26 A HA -0.259 4.060 4.320 -0.001 0.000 0.299 26 A C 1.237 178.834 177.584 0.023 0.000 1.507 26 A CA 1.276 53.319 52.037 0.009 0.000 0.776 26 A CB -1.970 17.040 19.000 0.016 0.000 1.027 26 A HN 1.018 nan 8.150 nan 0.000 0.475 27 A N -0.606 122.231 122.820 0.029 0.000 2.024 27 A HA -0.051 4.268 4.320 -0.001 0.000 0.220 27 A C 1.346 178.898 177.584 -0.054 0.000 1.164 27 A CA 1.761 53.812 52.037 0.025 0.000 0.643 27 A CB -0.160 18.882 19.000 0.070 0.000 0.806 27 A HN 0.690 nan 8.150 nan 0.000 0.451 28 D N -0.624 119.750 120.400 -0.043 0.000 2.593 28 D HA 0.117 4.756 4.640 -0.001 0.000 0.241 28 D C -0.602 175.677 176.300 -0.035 0.000 1.257 28 D CA 0.155 54.124 54.000 -0.052 0.000 0.828 28 D CB 0.440 41.208 40.800 -0.053 0.000 1.049 28 D HN 0.119 nan 8.370 nan 0.000 0.490 29 T N 1.179 115.718 114.554 -0.025 0.000 2.744 29 T HA 0.265 4.614 4.350 -0.001 0.000 0.291 29 T C 0.618 175.303 174.700 -0.025 0.000 0.957 29 T CA -0.526 61.556 62.100 -0.029 0.000 1.002 29 T CB 1.409 70.264 68.868 -0.020 0.000 0.919 29 T HN -0.082 nan 8.240 nan 0.000 0.468 30 R N 3.238 123.707 120.500 -0.050 0.000 2.570 30 R HA 0.385 4.724 4.340 -0.001 0.000 0.277 30 R C 0.592 176.871 176.300 -0.035 0.000 1.039 30 R CA 0.120 56.191 56.100 -0.047 0.000 1.065 30 R CB 0.496 30.677 30.300 -0.199 0.000 0.964 30 R HN 0.499 nan 8.270 nan 0.000 0.428 31 R N 0.857 121.374 120.500 0.028 0.000 2.795 31 R HA 0.322 4.661 4.340 -0.001 0.000 0.268 31 R C -0.833 175.512 176.300 0.075 0.000 1.041 31 R CA -0.995 55.123 56.100 0.031 0.000 0.927 31 R CB 1.691 32.008 30.300 0.029 0.000 1.235 31 R HN 0.488 nan 8.270 nan 0.000 0.463 32 S N 0.665 116.397 115.700 0.053 0.000 2.565 32 S HA 0.078 4.547 4.470 -0.001 0.000 0.276 32 S C 1.170 175.797 174.600 0.044 0.000 1.326 32 S CA -0.298 57.936 58.200 0.057 0.000 1.045 32 S CB 1.216 64.434 63.200 0.029 0.000 0.918 32 S HN 0.726 nan 8.310 nan 0.000 0.505 33 T N -0.146 114.435 114.554 0.044 0.000 3.040 33 T HA 0.418 4.768 4.350 -0.001 0.000 0.252 33 T C 1.294 176.015 174.700 0.036 0.000 1.064 33 T CA 0.301 62.429 62.100 0.047 0.000 1.110 33 T CB -0.598 68.310 68.868 0.067 0.000 0.921 33 T HN 1.070 nan 8.240 nan 0.000 0.480 34 G N 2.084 110.896 108.800 0.020 0.000 2.574 34 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.286 34 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.286 34 G C 1.068 175.979 174.900 0.018 0.000 1.212 34 G CA 1.132 46.233 45.100 0.002 0.000 0.979 34 G HN 1.228 nan 8.290 nan 0.000 0.557 35 S N -0.124 115.583 115.700 0.012 0.000 2.607 35 S HA 0.100 4.569 4.470 -0.001 0.000 0.224 35 S C 2.102 176.726 174.600 0.040 0.000 0.969 35 S CA 1.843 60.057 58.200 0.023 0.000 0.927 35 S CB -0.462 62.746 63.200 0.014 0.000 0.772 35 S HN 1.949 nan 8.310 nan 0.000 0.533 36 T N -1.788 112.797 114.554 0.052 0.000 3.072 36 T HA -0.039 4.311 4.350 -0.001 0.000 0.266 36 T C 1.557 176.306 174.700 0.081 0.000 1.127 36 T CA 1.261 63.401 62.100 0.067 0.000 1.107 36 T CB -1.055 67.856 68.868 0.072 0.000 0.910 36 T HN 0.348 nan 8.240 nan 0.000 0.513 37 T N 2.034 116.642 114.554 0.090 0.000 2.881 37 T HA -0.019 4.330 4.350 -0.001 0.000 0.270 37 T C 1.739 176.450 174.700 0.019 0.000 1.068 37 T CA 1.039 63.203 62.100 0.105 0.000 1.131 37 T CB -0.254 68.685 68.868 0.118 0.000 0.871 37 T HN 0.536 nan 8.240 nan 0.000 0.479 38 K N 0.552 120.973 120.400 0.036 0.000 2.360 38 K HA 0.061 4.381 4.320 -0.001 0.000 0.201 38 K C 1.888 178.513 176.600 0.041 0.000 1.046 38 K CA 0.707 57.013 56.287 0.032 0.000 0.945 38 K CB -0.237 32.279 32.500 0.026 0.000 0.750 38 K HN 0.384 nan 8.250 nan 0.000 0.464 39 I N 0.315 120.920 120.570 0.059 0.000 2.315 39 I HA -0.259 3.910 4.170 -0.001 0.000 0.248 39 I C 2.359 178.493 176.117 0.027 0.000 1.117 39 I CA 0.839 62.206 61.300 0.112 0.000 1.404 39 I CB -0.024 38.043 38.000 0.111 0.000 1.071 39 I HN 0.195 nan 8.210 nan 0.000 0.419 40 M N 0.288 119.844 119.600 -0.074 0.000 2.200 40 M HA -0.113 4.366 4.480 -0.001 0.000 0.265 40 M C 2.171 178.378 176.300 -0.154 0.000 1.066 40 M CA 1.928 57.110 55.300 -0.196 0.000 1.127 40 M CB -0.587 31.734 32.600 -0.466 0.000 1.379 40 M HN 0.039 nan 8.290 nan 0.000 0.420 41 T N 0.700 115.218 114.554 -0.059 0.000 2.684 41 T HA -0.108 4.241 4.350 -0.001 0.000 0.267 41 T C 1.847 176.623 174.700 0.126 0.000 1.036 41 T CA 1.728 63.909 62.100 0.134 0.000 1.148 41 T CB -0.784 68.170 68.868 0.143 0.000 0.863 41 T HN 0.548 nan 8.240 nan 0.000 0.436 42 A N 1.519 124.384 122.820 0.075 0.000 1.902 42 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 42 A C 2.238 179.857 177.584 0.058 0.000 1.181 42 A CA 1.968 54.060 52.037 0.091 0.000 0.623 42 A CB -0.565 18.547 19.000 0.188 0.000 0.818 42 A HN 0.492 nan 8.150 nan 0.000 0.443 43 K N -0.305 120.088 120.400 -0.011 0.000 2.057 43 K HA -0.106 4.213 4.320 -0.001 0.000 0.207 43 K C 1.819 178.346 176.600 -0.122 0.000 1.049 43 K CA 1.677 57.891 56.287 -0.121 0.000 0.931 43 K CB -0.274 32.105 32.500 -0.200 0.000 0.714 43 K HN 0.228 nan 8.250 nan 0.000 0.440 44 V N 0.697 120.535 119.914 -0.127 0.000 2.295 44 V HA -0.230 3.889 4.120 -0.001 0.000 0.246 44 V C 2.339 178.358 176.094 -0.124 0.000 1.049 44 V CA 1.523 63.718 62.300 -0.175 0.000 1.024 44 V CB -0.172 31.440 31.823 -0.352 0.000 0.648 44 V HN 0.171 nan 8.190 nan 0.000 0.447 45 V N -0.173 119.719 119.914 -0.037 0.000 2.255 45 V HA -0.282 3.837 4.120 -0.001 0.000 0.247 45 V C 2.283 178.216 176.094 -0.269 0.000 1.051 45 V CA 2.159 64.345 62.300 -0.189 0.000 1.018 45 V CB -0.552 31.215 31.823 -0.092 0.000 0.641 45 V HN 0.458 nan 8.190 nan 0.000 0.445 46 L N -0.095 121.044 121.223 -0.139 0.000 2.353 46 L HA -0.097 4.242 4.340 -0.001 0.000 0.220 46 L C 2.187 178.986 176.870 -0.119 0.000 1.133 46 L CA 1.106 55.881 54.840 -0.109 0.000 0.798 46 L CB -0.471 41.566 42.059 -0.036 0.000 0.922 46 L HN 0.380 nan 8.230 nan 0.000 0.445 47 A N -2.057 120.680 122.820 -0.139 0.000 2.308 47 A HA 0.097 4.416 4.320 -0.001 0.000 0.217 47 A C 0.807 178.315 177.584 -0.126 0.000 1.216 47 A CA -0.212 51.752 52.037 -0.121 0.000 0.864 47 A CB 0.066 18.993 19.000 -0.121 0.000 0.902 47 A HN 0.157 nan 8.150 nan 0.000 0.499 48 Q N 0.623 120.314 119.800 -0.181 0.000 2.364 48 Q HA 0.106 4.445 4.340 -0.001 0.000 0.267 48 Q C 1.407 177.353 176.000 -0.091 0.000 0.999 48 Q CA 0.691 56.397 55.803 -0.162 0.000 0.886 48 Q CB 1.076 29.621 28.738 -0.322 0.000 1.243 48 Q HN 0.535 nan 8.270 nan 0.000 0.415 49 S N 1.302 116.979 115.700 -0.039 0.000 2.436 49 S HA -0.098 4.371 4.470 -0.001 0.000 0.228 49 S C 0.791 175.398 174.600 0.012 0.000 1.014 49 S CA 0.784 58.975 58.200 -0.014 0.000 0.950 49 S CB 0.020 63.218 63.200 -0.004 0.000 0.784 49 S HN 0.686 nan 8.310 nan 0.000 0.504 50 N N 1.452 120.177 118.700 0.042 0.000 2.378 50 N HA 0.168 4.908 4.740 -0.001 0.000 0.243 50 N C -0.357 175.236 175.510 0.139 0.000 1.137 50 N CA -0.341 52.766 53.050 0.095 0.000 0.862 50 N CB -0.142 38.429 38.487 0.140 0.000 1.116 50 N HN 0.386 nan 8.380 nan 0.000 0.499 51 L N 1.282 122.533 121.223 0.046 0.000 2.319 51 L HA 0.378 4.717 4.340 -0.001 0.000 0.280 51 L C -0.536 176.376 176.870 0.070 0.000 1.099 51 L CA -0.051 54.808 54.840 0.031 0.000 0.828 51 L CB 0.629 42.636 42.059 -0.086 0.000 1.150 51 L HN 0.107 nan 8.230 nan 0.000 0.442 52 N N 4.504 123.276 118.700 0.120 0.000 2.577 52 N HA 0.165 4.904 4.740 -0.001 0.000 0.275 52 N C 0.240 175.812 175.510 0.103 0.000 1.091 52 N CA -0.526 52.580 53.050 0.093 0.000 0.843 52 N CB 0.931 39.471 38.487 0.088 0.000 1.295 52 N HN 0.507 nan 8.380 nan 0.000 0.530 53 L N 1.597 122.867 121.223 0.079 0.000 2.187 53 L HA -0.001 4.339 4.340 -0.001 0.000 0.213 53 L C 1.035 177.959 176.870 0.090 0.000 1.100 53 L CA 1.502 56.392 54.840 0.083 0.000 0.765 53 L CB -0.313 41.788 42.059 0.070 0.000 0.904 53 L HN 0.594 nan 8.230 nan 0.000 0.437 54 D N -0.715 119.732 120.400 0.078 0.000 2.339 54 D HA 0.132 4.772 4.640 -0.001 0.000 0.217 54 D C 0.900 177.238 176.300 0.063 0.000 1.050 54 D CA 0.232 54.275 54.000 0.071 0.000 0.856 54 D CB 0.347 41.182 40.800 0.058 0.000 0.922 54 D HN 0.205 nan 8.370 nan 0.000 0.518 55 A N 0.986 123.847 122.820 0.068 0.000 2.462 55 A HA 0.189 4.508 4.320 -0.001 0.000 0.243 55 A C 0.433 178.043 177.584 0.043 0.000 1.076 55 A CA 0.147 52.214 52.037 0.050 0.000 0.773 55 A CB 0.564 19.597 19.000 0.055 0.000 1.010 55 A HN -0.082 nan 8.150 nan 0.000 0.493 56 K N 0.826 121.242 120.400 0.026 0.000 2.138 56 K HA 0.597 4.916 4.320 -0.001 0.000 0.263 56 K C -1.195 175.408 176.600 0.006 0.000 0.965 56 K CA -0.336 55.966 56.287 0.025 0.000 0.868 56 K CB 1.770 34.284 32.500 0.023 0.000 1.083 56 K HN 0.436 nan 8.250 nan 0.000 0.443 57 V N 2.244 122.168 119.914 0.016 0.000 2.540 57 V HA 0.275 4.394 4.120 -0.001 0.000 0.302 57 V C -0.439 175.671 176.094 0.028 0.000 1.035 57 V CA -0.934 61.370 62.300 0.007 0.000 0.873 57 V CB 2.020 33.844 31.823 0.002 0.000 0.992 57 V HN 0.792 nan 8.190 nan 0.000 0.428 58 T N 6.003 120.561 114.554 0.007 0.000 2.794 58 T HA 0.398 4.747 4.350 -0.001 0.000 0.296 58 T C 0.126 174.814 174.700 -0.019 0.000 0.949 58 T CA -0.241 61.852 62.100 -0.012 0.000 1.101 58 T CB 0.314 69.152 68.868 -0.049 0.000 0.905 58 T HN 0.293 nan 8.240 nan 0.000 0.516 59 I N 4.583 125.150 120.570 -0.005 0.000 2.505 59 I HA 0.089 4.258 4.170 -0.001 0.000 0.287 59 I C 0.885 176.835 176.117 -0.278 0.000 1.104 59 I CA -0.164 61.118 61.300 -0.029 0.000 1.387 59 I CB -0.148 37.890 38.000 0.063 0.000 1.404 59 I HN 0.518 nan 8.210 nan 0.000 0.528 60 Q N 5.251 124.587 119.800 -0.772 0.000 2.260 60 Q HA 0.158 4.498 4.340 -0.001 0.000 0.238 60 Q C 1.054 176.733 176.000 -0.535 0.000 0.948 60 Q CA -0.488 54.881 55.803 -0.723 0.000 0.895 60 Q CB 1.523 29.658 28.738 -1.005 0.000 1.218 60 Q HN 0.461 nan 8.270 nan 0.000 0.470 61 K N 1.072 121.289 120.400 -0.304 0.000 2.147 61 K HA -0.160 4.159 4.320 -0.001 0.000 0.205 61 K C 1.697 178.220 176.600 -0.129 0.000 1.049 61 K CA 1.406 57.598 56.287 -0.158 0.000 0.936 61 K CB -0.103 32.341 32.500 -0.093 0.000 0.722 61 K HN 0.639 nan 8.250 nan 0.000 0.446 62 A N 0.584 123.267 122.820 -0.228 0.000 1.883 62 A HA -0.186 4.133 4.320 -0.001 0.000 0.217 62 A C 1.811 179.426 177.584 0.051 0.000 1.186 62 A CA 1.514 53.489 52.037 -0.103 0.000 0.624 62 A CB -0.921 17.952 19.000 -0.211 0.000 0.822 62 A HN 0.433 nan 8.150 nan 0.000 0.444 63 Y N -0.013 120.144 120.300 -0.238 0.000 2.181 63 Y HA -0.129 4.420 4.550 -0.001 0.000 0.288 63 Y C 3.107 179.090 175.900 0.137 0.000 1.146 63 Y CA 0.552 58.581 58.100 -0.118 0.000 1.164 63 Y CB -1.446 36.906 38.460 -0.180 0.000 0.982 63 Y HN 0.340 nan 8.280 nan 0.000 0.515 64 S N -0.183 115.643 115.700 0.210 0.000 2.356 64 S HA -0.160 4.309 4.470 -0.001 0.000 0.223 64 S C 1.692 176.397 174.600 0.175 0.000 1.032 64 S CA 1.505 59.806 58.200 0.167 0.000 1.005 64 S CB -0.321 62.932 63.200 0.088 0.000 0.867 64 S HN 0.398 nan 8.310 nan 0.000 0.449 65 D N -0.370 120.128 120.400 0.163 0.000 2.218 65 D HA -0.075 4.564 4.640 -0.001 0.000 0.204 65 D C 1.481 177.906 176.300 0.208 0.000 0.976 65 D CA 0.777 54.868 54.000 0.152 0.000 0.853 65 D CB -0.379 40.496 40.800 0.126 0.000 0.939 65 D HN 0.606 nan 8.370 nan 0.000 0.481 66 Y N 1.614 122.031 120.300 0.196 0.000 2.114 66 Y HA -0.284 4.265 4.550 -0.001 0.000 0.284 66 Y C 2.311 178.301 175.900 0.150 0.000 1.143 66 Y CA 1.989 60.229 58.100 0.234 0.000 1.135 66 Y CB -0.202 38.534 38.460 0.460 0.000 0.980 66 Y HN -0.060 nan 8.280 nan 0.000 0.499 67 V N -2.623 117.361 119.914 0.117 0.000 2.490 67 V HA -0.202 3.917 4.120 -0.001 0.000 0.250 67 V C 2.037 178.101 176.094 -0.051 0.000 1.061 67 V CA 1.611 63.894 62.300 -0.029 0.000 1.064 67 V CB -1.490 30.377 31.823 0.074 0.000 0.670 67 V HN 0.317 nan 8.190 nan 0.000 0.461 68 V N 1.242 121.162 119.914 0.010 0.000 2.261 68 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 68 V C 3.156 179.234 176.094 -0.026 0.000 1.047 68 V CA 2.466 64.771 62.300 0.009 0.000 1.015 68 V CB -1.403 30.443 31.823 0.039 0.000 0.642 68 V HN 0.655 nan 8.190 nan 0.000 0.446 69 A N 0.487 123.285 122.820 -0.036 0.000 1.883 69 A HA -0.235 4.085 4.320 -0.001 0.000 0.217 69 A C 1.867 179.388 177.584 -0.104 0.000 1.186 69 A CA 2.179 54.184 52.037 -0.053 0.000 0.624 69 A CB -0.608 18.372 19.000 -0.033 0.000 0.822 69 A HN 0.646 nan 8.150 nan 0.000 0.444 70 N N 0.043 118.623 118.700 -0.201 0.000 2.322 70 N HA -0.009 4.730 4.740 -0.001 0.000 0.194 70 N C -0.372 175.051 175.510 -0.145 0.000 1.126 70 N CA 0.089 53.013 53.050 -0.211 0.000 0.845 70 N CB -0.304 37.960 38.487 -0.372 0.000 0.976 70 N HN 0.490 nan 8.380 nan 0.000 0.475 71 N N 1.026 119.665 118.700 -0.102 0.000 2.689 71 N HA -0.190 4.549 4.740 -0.001 0.000 0.263 71 N C -0.401 175.071 175.510 -0.063 0.000 0.987 71 N CA 0.206 53.222 53.050 -0.058 0.000 0.782 71 N CB -0.372 38.095 38.487 -0.034 0.000 0.903 71 N HN 0.318 nan 8.380 nan 0.000 0.547 72 A N 0.331 123.100 122.820 -0.084 0.000 2.252 72 A HA 0.518 4.837 4.320 -0.001 0.000 0.305 72 A C 0.569 178.132 177.584 -0.034 0.000 1.097 72 A CA -0.244 51.754 52.037 -0.066 0.000 0.849 72 A CB 1.234 20.181 19.000 -0.088 0.000 1.142 72 A HN 0.310 nan 8.150 nan 0.000 0.499 73 S N -0.631 115.053 115.700 -0.026 0.000 2.576 73 S HA 0.444 4.913 4.470 -0.001 0.000 0.276 73 S C -0.063 174.499 174.600 -0.064 0.000 1.339 73 S CA 0.081 58.261 58.200 -0.034 0.000 1.039 73 S CB 0.005 63.192 63.200 -0.021 0.000 0.902 73 S HN 0.776 nan 8.310 nan 0.000 0.516 74 Q N 1.697 121.410 119.800 -0.145 0.000 2.553 74 Q HA 0.768 5.107 4.340 -0.001 0.000 0.293 74 Q C -0.476 175.313 176.000 -0.352 0.000 1.038 74 Q CA -1.005 54.670 55.803 -0.214 0.000 0.777 74 Q CB 1.355 29.965 28.738 -0.213 0.000 1.487 74 Q HN 0.522 nan 8.270 nan 0.000 0.426 75 A N 0.027 122.692 122.820 -0.258 0.000 2.348 75 A HA 0.172 4.491 4.320 -0.001 0.000 0.224 75 A C -0.030 177.718 177.584 0.274 0.000 1.227 75 A CA 0.067 52.016 52.037 -0.147 0.000 0.885 75 A CB -0.468 18.324 19.000 -0.346 0.000 0.933 75 A HN 0.807 nan 8.150 nan 0.000 0.506 76 H N -1.150 118.054 119.070 0.223 0.000 2.839 76 H HA -0.135 4.420 4.556 -0.001 0.000 0.298 76 H C -0.385 175.076 175.328 0.222 0.000 1.224 76 H CA 0.782 56.959 56.048 0.215 0.000 1.144 76 H CB -2.286 27.609 29.762 0.222 0.000 1.372 76 H HN 0.457 nan 8.280 nan 0.000 0.408 77 L N 1.034 122.422 121.223 0.274 0.000 2.453 77 L HA 0.149 4.488 4.340 -0.001 0.000 0.272 77 L C 1.226 178.203 176.870 0.178 0.000 1.182 77 L CA 0.210 55.197 54.840 0.244 0.000 0.858 77 L CB 0.379 42.570 42.059 0.221 0.000 1.120 77 L HN 0.066 nan 8.230 nan 0.000 0.474 78 I N 3.281 123.935 120.570 0.141 0.000 2.315 78 I HA 0.135 4.304 4.170 -0.001 0.000 0.291 78 I C 0.224 176.376 176.117 0.057 0.000 1.006 78 I CA -0.375 60.980 61.300 0.092 0.000 1.265 78 I CB 1.634 39.677 38.000 0.071 0.000 1.387 78 I HN 0.333 nan 8.210 nan 0.000 0.475 79 V N 7.114 127.047 119.914 0.031 0.000 2.599 79 V HA 0.460 4.579 4.120 -0.001 0.000 0.300 79 V C 1.057 177.140 176.094 -0.018 0.000 1.034 79 V CA 1.204 63.494 62.300 -0.017 0.000 1.115 79 V CB 0.304 32.099 31.823 -0.047 0.000 0.934 79 V HN 1.094 nan 8.190 nan 0.000 0.485 80 G N 4.207 112.986 108.800 -0.035 0.000 2.284 80 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.216 80 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.216 80 G C -0.036 174.858 174.900 -0.010 0.000 1.009 80 G CA 0.163 45.247 45.100 -0.027 0.000 0.625 80 G HN 0.882 nan 8.290 nan 0.000 0.501 81 D N 1.159 121.564 120.400 0.009 0.000 2.382 81 D HA 0.574 5.213 4.640 -0.001 0.000 0.240 81 D C 0.413 176.730 176.300 0.027 0.000 1.146 81 D CA 0.376 54.390 54.000 0.023 0.000 0.897 81 D CB 0.720 41.548 40.800 0.046 0.000 1.197 81 D HN 0.102 nan 8.370 nan 0.000 0.432 82 K N 0.550 120.968 120.400 0.029 0.000 2.339 82 K HA 0.506 4.825 4.320 -0.001 0.000 0.264 82 K C -1.193 175.439 176.600 0.054 0.000 0.986 82 K CA -0.629 55.677 56.287 0.032 0.000 0.866 82 K CB 1.519 34.031 32.500 0.019 0.000 1.103 82 K HN 0.080 nan 8.250 nan 0.000 0.441 83 V N 2.288 122.246 119.914 0.072 0.000 2.604 83 V HA 0.456 4.576 4.120 -0.001 0.000 0.305 83 V C 0.249 176.400 176.094 0.095 0.000 1.043 83 V CA -1.093 61.269 62.300 0.103 0.000 0.888 83 V CB 1.769 33.680 31.823 0.146 0.000 0.995 83 V HN 0.911 nan 8.190 nan 0.000 0.429 84 T N 0.944 115.564 114.554 0.110 0.000 2.828 84 T HA 0.312 4.661 4.350 -0.001 0.000 0.290 84 T C 1.181 175.949 174.700 0.114 0.000 1.019 84 T CA -0.338 61.823 62.100 0.102 0.000 1.031 84 T CB 1.401 70.334 68.868 0.109 0.000 1.001 84 T HN 0.229 nan 8.240 nan 0.000 0.531 85 V N 1.350 121.326 119.914 0.104 0.000 2.407 85 V HA -0.116 4.004 4.120 -0.001 0.000 0.248 85 V C 2.985 179.142 176.094 0.105 0.000 1.055 85 V CA 2.132 64.499 62.300 0.112 0.000 1.049 85 V CB -1.008 30.910 31.823 0.159 0.000 0.662 85 V HN 0.939 nan 8.190 nan 0.000 0.455 86 R N -0.170 120.404 120.500 0.123 0.000 2.081 86 R HA -0.195 4.145 4.340 -0.001 0.000 0.235 86 R C 2.335 178.775 176.300 0.233 0.000 1.131 86 R CA 1.787 57.974 56.100 0.144 0.000 0.960 86 R CB -0.169 30.237 30.300 0.177 0.000 0.856 86 R HN 0.587 nan 8.270 nan 0.000 0.436 87 Q N -0.064 119.896 119.800 0.266 0.000 2.167 87 Q HA -0.126 4.213 4.340 -0.001 0.000 0.202 87 Q C 1.964 178.172 176.000 0.346 0.000 0.970 87 Q CA 0.833 56.867 55.803 0.384 0.000 0.855 87 Q CB 0.054 29.017 28.738 0.375 0.000 0.911 87 Q HN 0.224 nan 8.270 nan 0.000 0.438 88 L N 0.352 121.685 121.223 0.185 0.000 2.141 88 L HA -0.133 4.206 4.340 -0.001 0.000 0.209 88 L C 1.957 178.800 176.870 -0.046 0.000 1.094 88 L CA 1.520 56.396 54.840 0.060 0.000 0.763 88 L CB -0.684 41.389 42.059 0.024 0.000 0.908 88 L HN 0.267 nan 8.230 nan 0.000 0.437 89 L N -2.741 118.453 121.223 -0.048 0.000 2.141 89 L HA -0.233 4.106 4.340 -0.001 0.000 0.209 89 L C 2.369 179.068 176.870 -0.286 0.000 1.094 89 L CA 1.038 55.772 54.840 -0.176 0.000 0.763 89 L CB -0.509 41.418 42.059 -0.219 0.000 0.908 89 L HN 0.211 nan 8.230 nan 0.000 0.437 90 Y N -0.145 120.027 120.300 -0.214 0.000 2.263 90 Y HA -0.091 4.459 4.550 -0.001 0.000 0.292 90 Y C 2.574 178.239 175.900 -0.392 0.000 1.130 90 Y CA 1.222 59.162 58.100 -0.267 0.000 1.179 90 Y CB -0.618 37.596 38.460 -0.411 0.000 0.998 90 Y HN 0.105 nan 8.280 nan 0.000 0.532 91 G N -0.363 108.156 108.800 -0.469 0.000 2.422 91 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.218 91 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.218 91 G C 1.587 176.134 174.900 -0.590 0.000 1.140 91 G CA 0.947 45.379 45.100 -1.113 0.000 0.775 91 G HN 0.345 nan 8.290 nan 0.000 0.545 92 L N -0.001 121.019 121.223 -0.339 0.000 2.023 92 L HA 0.139 4.478 4.340 -0.001 0.000 0.205 92 L C 2.595 179.350 176.870 -0.192 0.000 1.073 92 L CA 1.537 56.243 54.840 -0.223 0.000 0.745 92 L CB -0.192 41.771 42.059 -0.160 0.000 0.900 92 L HN 0.061 nan 8.230 nan 0.000 0.435 93 M N -1.452 118.022 119.600 -0.209 0.000 2.334 93 M HA -0.003 4.476 4.480 -0.001 0.000 0.266 93 M C 2.135 178.358 176.300 -0.128 0.000 1.082 93 M CA 1.152 56.346 55.300 -0.176 0.000 1.141 93 M CB -0.979 31.464 32.600 -0.262 0.000 1.380 93 M HN 0.235 nan 8.290 nan 0.000 0.440 94 L N 0.812 121.962 121.223 -0.122 0.000 2.013 94 L HA -0.019 4.320 4.340 -0.001 0.000 0.204 94 L C -0.550 176.300 176.870 -0.034 0.000 1.081 94 L CA 2.108 56.932 54.840 -0.025 0.000 0.751 94 L CB -1.976 40.143 42.059 0.101 0.000 0.901 94 L HN 0.118 nan 8.230 nan 0.000 0.440 95 P HA 0.018 nan 4.420 nan 0.000 0.255 95 P C -0.111 177.134 177.300 -0.091 0.000 1.248 95 P CA 0.504 63.562 63.100 -0.071 0.000 0.807 95 P CB 0.545 32.180 31.700 -0.109 0.000 1.150 96 S N -0.641 114.982 115.700 -0.127 0.000 3.926 96 S HA -0.058 4.411 4.470 -0.001 0.000 0.478 96 S C 0.495 175.028 174.600 -0.112 0.000 0.830 96 S CA 0.086 58.230 58.200 -0.093 0.000 1.318 96 S CB -1.991 61.188 63.200 -0.035 0.000 0.848 96 S HN 0.527 nan 8.310 nan 0.000 0.628 97 G N 1.862 110.556 108.800 -0.177 0.000 2.391 97 G HA2 0.388 4.347 3.960 -0.001 0.000 0.305 97 G HA3 0.388 4.347 3.960 -0.001 0.000 0.305 97 G C 1.131 175.998 174.900 -0.054 0.000 1.072 97 G CA -0.063 44.942 45.100 -0.159 0.000 1.016 97 G HN 0.732 nan 8.290 nan 0.000 0.418 98 C N 1.887 121.205 119.300 0.029 0.000 2.448 98 C HA -0.023 4.436 4.460 -0.001 0.000 0.280 98 C C 2.381 177.506 174.990 0.225 0.000 1.398 98 C CA 0.805 59.924 59.018 0.168 0.000 1.774 98 C CB -0.366 27.508 27.740 0.223 0.000 1.888 98 C HN 0.847 nan 8.230 nan 0.000 0.519 99 D N 1.617 122.102 120.400 0.142 0.000 2.149 99 D HA -0.047 4.592 4.640 -0.001 0.000 0.201 99 D C 2.043 178.309 176.300 -0.057 0.000 0.972 99 D CA 1.459 55.544 54.000 0.143 0.000 0.835 99 D CB -0.693 40.196 40.800 0.149 0.000 0.966 99 D HN 0.424 nan 8.370 nan 0.000 0.476 100 A N 1.217 123.983 122.820 -0.090 0.000 1.898 100 A HA 0.186 4.505 4.320 -0.001 0.000 0.216 100 A C 2.427 179.862 177.584 -0.248 0.000 1.181 100 A CA 2.010 53.946 52.037 -0.168 0.000 0.620 100 A CB -0.888 18.012 19.000 -0.167 0.000 0.819 100 A HN 0.313 nan 8.150 nan 0.000 0.442 101 A N -1.320 121.394 122.820 -0.178 0.000 1.908 101 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 101 A C 2.164 179.354 177.584 -0.657 0.000 1.181 101 A CA 1.807 53.704 52.037 -0.233 0.000 0.627 101 A CB -0.794 18.246 19.000 0.067 0.000 0.818 101 A HN 0.626 nan 8.150 nan 0.000 0.445 102 Y N 0.484 120.254 120.300 -0.883 0.000 2.200 102 Y HA -0.061 4.488 4.550 -0.001 0.000 0.290 102 Y C 2.773 177.919 175.900 -1.257 0.000 1.137 102 Y CA 0.687 57.971 58.100 -1.360 0.000 1.163 102 Y CB -1.006 36.933 38.460 -0.869 0.000 0.988 102 Y HN 0.327 nan 8.280 nan 0.000 0.518 103 A N -0.091 122.083 122.820 -1.076 0.000 1.933 103 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 103 A C 2.419 179.650 177.584 -0.589 0.000 1.175 103 A CA 1.716 53.104 52.037 -1.082 0.000 0.628 103 A CB -1.067 17.526 19.000 -0.679 0.000 0.814 103 A HN 0.492 nan 8.150 nan 0.000 0.444 104 L N -1.041 119.871 121.223 -0.519 0.000 2.109 104 L HA -0.113 4.226 4.340 -0.001 0.000 0.207 104 L C 3.066 179.551 176.870 -0.642 0.000 1.086 104 L CA 0.855 55.457 54.840 -0.397 0.000 0.760 104 L CB -0.462 41.426 42.059 -0.285 0.000 0.910 104 L HN 0.426 nan 8.230 nan 0.000 0.437 105 A N -0.119 122.109 122.820 -0.987 0.000 1.873 105 A HA -0.270 4.049 4.320 -0.001 0.000 0.215 105 A C 2.022 179.256 177.584 -0.583 0.000 1.186 105 A CA 2.032 53.305 52.037 -1.273 0.000 0.616 105 A CB -0.586 17.691 19.000 -1.205 0.000 0.823 105 A HN 0.398 nan 8.150 nan 0.000 0.442 106 D N -0.375 119.767 120.400 -0.431 0.000 2.144 106 D HA -0.171 4.468 4.640 -0.001 0.000 0.199 106 D C 1.912 178.089 176.300 -0.206 0.000 0.984 106 D CA 1.648 55.522 54.000 -0.210 0.000 0.834 106 D CB -0.064 40.642 40.800 -0.157 0.000 0.955 106 D HN 0.367 nan 8.370 nan 0.000 0.465 107 K N -0.789 119.422 120.400 -0.315 0.000 2.062 107 K HA -0.086 4.233 4.320 -0.001 0.000 0.205 107 K C 1.597 177.893 176.600 -0.506 0.000 1.051 107 K CA 1.294 57.325 56.287 -0.425 0.000 0.941 107 K CB -0.608 31.546 32.500 -0.577 0.000 0.719 107 K HN 0.275 nan 8.250 nan 0.000 0.440 108 Y N -0.098 120.161 120.300 -0.067 0.000 2.457 108 Y HA 0.345 4.894 4.550 -0.001 0.000 0.263 108 Y C 1.147 177.158 175.900 0.184 0.000 1.164 108 Y CA -0.361 57.783 58.100 0.073 0.000 1.274 108 Y CB 0.586 39.137 38.460 0.151 0.000 1.097 108 Y HN 0.097 nan 8.280 nan 0.000 0.523 109 G N 0.283 109.236 108.800 0.255 0.000 2.572 109 G HA2 0.316 4.275 3.960 -0.001 0.000 0.261 109 G HA3 0.316 4.275 3.960 -0.001 0.000 0.261 109 G C -0.494 174.484 174.900 0.130 0.000 1.197 109 G CA -0.433 44.821 45.100 0.256 0.000 0.870 109 G HN 0.139 nan 8.290 nan 0.000 0.548 110 S N -0.342 115.420 115.700 0.104 0.000 2.475 110 S HA 0.864 5.333 4.470 -0.001 0.000 0.298 110 S C 0.085 174.715 174.600 0.050 0.000 1.119 110 S CA 0.340 58.579 58.200 0.065 0.000 1.085 110 S CB 1.354 64.588 63.200 0.057 0.000 1.028 110 S HN 2.196 nan 8.310 nan 0.000 0.489 111 G N 1.627 110.448 108.800 0.035 0.000 2.350 111 G HA2 0.270 4.229 3.960 -0.001 0.000 0.304 111 G HA3 0.270 4.229 3.960 -0.001 0.000 0.304 111 G C -0.087 174.825 174.900 0.020 0.000 1.421 111 G CA -0.236 44.882 45.100 0.030 0.000 0.934 111 G HN 0.701 nan 8.290 nan 0.000 0.632 112 S N -0.699 115.012 115.700 0.018 0.000 2.548 112 S HA 0.311 4.780 4.470 -0.001 0.000 0.215 112 S C 1.138 175.745 174.600 0.011 0.000 0.976 112 S CA 1.193 59.400 58.200 0.011 0.000 0.908 112 S CB 0.061 63.268 63.200 0.011 0.000 0.781 112 S HN 1.380 nan 8.310 nan 0.000 0.519 113 T N -1.427 113.139 114.554 0.020 0.000 2.916 113 T HA 0.511 4.860 4.350 -0.001 0.000 0.292 113 T C 0.492 175.212 174.700 0.034 0.000 1.064 113 T CA -0.940 61.173 62.100 0.023 0.000 1.011 113 T CB 2.154 71.040 68.868 0.030 0.000 1.152 113 T HN -0.031 nan 8.240 nan 0.000 0.510 114 R N 0.514 121.038 120.500 0.040 0.000 2.081 114 R HA -0.026 4.313 4.340 -0.001 0.000 0.235 114 R C 2.432 178.792 176.300 0.100 0.000 1.131 114 R CA 1.715 57.854 56.100 0.065 0.000 0.960 114 R CB -0.988 29.356 30.300 0.074 0.000 0.856 114 R HN 0.806 nan 8.270 nan 0.000 0.436 115 A N 0.763 123.640 122.820 0.096 0.000 1.908 115 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 115 A C 2.371 180.005 177.584 0.084 0.000 1.181 115 A CA 1.845 53.941 52.037 0.098 0.000 0.627 115 A CB -0.853 18.195 19.000 0.081 0.000 0.818 115 A HN 0.566 nan 8.150 nan 0.000 0.445 116 A N -0.428 122.432 122.820 0.067 0.000 1.930 116 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 116 A C 2.241 179.868 177.584 0.072 0.000 1.175 116 A CA 1.391 53.464 52.037 0.061 0.000 0.627 116 A CB -0.414 18.613 19.000 0.046 0.000 0.815 116 A HN 0.554 nan 8.150 nan 0.000 0.443 117 R N -0.244 120.298 120.500 0.071 0.000 2.115 117 R HA -0.086 4.254 4.340 -0.001 0.000 0.226 117 R C 2.104 178.476 176.300 0.120 0.000 1.100 117 R CA 1.478 57.627 56.100 0.081 0.000 0.980 117 R CB -0.612 29.715 30.300 0.044 0.000 0.875 117 R HN 0.586 nan 8.270 nan 0.000 0.445 118 V N -0.621 119.363 119.914 0.116 0.000 2.358 118 V HA -0.134 3.985 4.120 -0.001 0.000 0.246 118 V C 2.044 178.254 176.094 0.194 0.000 1.047 118 V CA 1.320 63.715 62.300 0.159 0.000 1.035 118 V CB -0.414 31.509 31.823 0.166 0.000 0.658 118 V HN 0.026 nan 8.190 nan 0.000 0.452 119 K N 1.146 121.626 120.400 0.133 0.000 2.026 119 K HA -0.130 4.189 4.320 -0.001 0.000 0.208 119 K C 2.662 179.322 176.600 0.100 0.000 1.048 119 K CA 1.941 58.290 56.287 0.104 0.000 0.929 119 K CB -0.772 31.773 32.500 0.076 0.000 0.713 119 K HN 0.652 nan 8.250 nan 0.000 0.439 120 S N 0.217 115.980 115.700 0.105 0.000 2.383 120 S HA -0.132 4.337 4.470 -0.001 0.000 0.227 120 S C 1.964 176.618 174.600 0.091 0.000 1.026 120 S CA 0.727 58.978 58.200 0.084 0.000 0.981 120 S CB -0.315 62.935 63.200 0.084 0.000 0.818 120 S HN 0.294 nan 8.310 nan 0.000 0.472 121 F N 1.818 121.779 119.950 0.018 0.000 2.146 121 F HA 0.131 4.657 4.527 -0.001 0.000 0.298 121 F C 1.848 177.641 175.800 -0.010 0.000 1.096 121 F CA 1.416 59.419 58.000 0.006 0.000 1.275 121 F CB -0.285 38.717 39.000 0.003 0.000 1.008 121 F HN 0.212 nan 8.300 nan 0.000 0.480 122 I N -0.148 120.498 120.570 0.126 0.000 2.361 122 I HA -0.222 3.947 4.170 -0.001 0.000 0.251 122 I C 2.676 178.748 176.117 -0.075 0.000 1.133 122 I CA 1.296 62.608 61.300 0.019 0.000 1.413 122 I CB -1.188 36.857 38.000 0.074 0.000 1.073 122 I HN 0.272 nan 8.210 nan 0.000 0.424 123 G N 0.830 109.602 108.800 -0.046 0.000 2.432 123 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.219 123 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.219 123 G C 1.734 176.569 174.900 -0.108 0.000 1.135 123 G CA 0.430 45.502 45.100 -0.047 0.000 0.767 123 G HN 0.323 nan 8.290 nan 0.000 0.550 124 K N -0.389 119.888 120.400 -0.205 0.000 2.148 124 K HA 0.088 4.407 4.320 -0.001 0.000 0.204 124 K C 2.590 178.995 176.600 -0.324 0.000 1.050 124 K CA 0.908 57.027 56.287 -0.280 0.000 0.942 124 K CB -0.194 32.055 32.500 -0.418 0.000 0.724 124 K HN 0.308 nan 8.250 nan 0.000 0.446 125 M N 0.855 120.212 119.600 -0.405 0.000 2.132 125 M HA -0.148 4.332 4.480 -0.001 0.000 0.263 125 M C 1.673 177.904 176.300 -0.115 0.000 1.065 125 M CA 1.300 56.359 55.300 -0.402 0.000 1.122 125 M CB -0.232 32.007 32.600 -0.602 0.000 1.365 125 M HN 0.109 nan 8.290 nan 0.000 0.411 126 N N -0.327 118.373 118.700 -0.000 0.000 2.188 126 N HA -0.087 4.653 4.740 -0.001 0.000 0.184 126 N C 1.661 177.180 175.510 0.015 0.000 1.018 126 N CA 1.580 54.682 53.050 0.087 0.000 0.858 126 N CB -0.429 38.085 38.487 0.045 0.000 0.989 126 N HN 0.324 nan 8.380 nan 0.000 0.426 127 T N 1.209 115.740 114.554 -0.039 0.000 2.746 127 T HA -0.038 4.311 4.350 -0.001 0.000 0.267 127 T C 1.996 176.661 174.700 -0.059 0.000 1.039 127 T CA 1.223 63.294 62.100 -0.048 0.000 1.142 127 T CB -0.217 68.612 68.868 -0.066 0.000 0.866 127 T HN 0.315 nan 8.240 nan 0.000 0.444 128 A N 1.393 124.162 122.820 -0.084 0.000 1.933 128 A HA 0.118 4.437 4.320 -0.001 0.000 0.218 128 A C 2.618 180.170 177.584 -0.054 0.000 1.175 128 A CA 1.860 53.843 52.037 -0.090 0.000 0.628 128 A CB -1.037 17.881 19.000 -0.137 0.000 0.814 128 A HN 0.508 nan 8.150 nan 0.000 0.444 129 A N -1.174 121.644 122.820 -0.003 0.000 1.898 129 A HA -0.071 4.248 4.320 -0.001 0.000 0.216 129 A C 2.298 179.847 177.584 -0.059 0.000 1.181 129 A CA 2.233 54.273 52.037 0.005 0.000 0.620 129 A CB -1.207 17.835 19.000 0.070 0.000 0.819 129 A HN 0.416 nan 8.150 nan 0.000 0.442 130 T N 0.703 115.224 114.554 -0.055 0.000 2.788 130 T HA -0.113 4.236 4.350 -0.001 0.000 0.268 130 T C 1.735 176.385 174.700 -0.083 0.000 1.044 130 T CA 1.530 63.583 62.100 -0.077 0.000 1.139 130 T CB -0.400 68.441 68.868 -0.045 0.000 0.867 130 T HN 0.489 nan 8.240 nan 0.000 0.454 131 N N 1.091 119.750 118.700 -0.068 0.000 2.381 131 N HA 0.071 4.810 4.740 -0.001 0.000 0.182 131 N C 1.424 176.890 175.510 -0.073 0.000 1.025 131 N CA 0.525 53.536 53.050 -0.065 0.000 0.888 131 N CB -0.322 38.127 38.487 -0.062 0.000 0.965 131 N HN 0.357 nan 8.380 nan 0.000 0.438 132 L N -0.744 120.430 121.223 -0.083 0.000 2.591 132 L HA 0.148 4.487 4.340 -0.001 0.000 0.228 132 L C 0.882 177.686 176.870 -0.110 0.000 1.133 132 L CA 0.144 54.932 54.840 -0.086 0.000 0.880 132 L CB -0.289 41.721 42.059 -0.082 0.000 1.033 132 L HN 0.219 nan 8.230 nan 0.000 0.450 133 G N 0.411 109.125 108.800 -0.144 0.000 2.160 133 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.244 133 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.244 133 G C -0.062 174.600 174.900 -0.398 0.000 1.022 133 G CA -0.244 44.723 45.100 -0.221 0.000 0.741 133 G HN 0.093 nan 8.290 nan 0.000 0.508 134 L N -0.053 120.973 121.223 -0.328 0.000 2.418 134 L HA 0.559 4.898 4.340 -0.001 0.000 0.265 134 L C 1.388 177.982 176.870 -0.460 0.000 1.143 134 L CA -0.136 54.518 54.840 -0.311 0.000 0.809 134 L CB 0.801 42.767 42.059 -0.155 0.000 1.124 134 L HN 0.283 nan 8.230 nan 0.000 0.456 135 H N 0.112 119.167 119.070 -0.025 0.000 3.400 135 H HA 0.269 4.824 4.556 -0.001 0.000 0.251 135 H C -0.006 175.334 175.328 0.019 0.000 1.040 135 H CA 0.084 56.126 56.048 -0.009 0.000 1.175 135 H CB 0.922 30.674 29.762 -0.016 0.000 1.487 135 H HN 0.523 nan 8.280 nan 0.000 0.505 136 N N 1.476 120.247 118.700 0.118 0.000 2.389 136 N HA 0.103 4.843 4.740 -0.001 0.000 0.260 136 N C -0.431 175.179 175.510 0.168 0.000 1.191 136 N CA 0.208 53.355 53.050 0.162 0.000 0.885 136 N CB 1.474 40.016 38.487 0.092 0.000 1.162 136 N HN 0.029 nan 8.380 nan 0.000 0.512 137 T N -0.077 114.458 114.554 -0.031 0.000 2.848 137 T HA 0.302 4.651 4.350 -0.001 0.000 0.285 137 T C -1.299 173.041 174.700 -0.599 0.000 0.995 137 T CA -0.344 61.538 62.100 -0.362 0.000 0.970 137 T CB 2.119 70.784 68.868 -0.338 0.000 0.976 137 T HN 0.234 nan 8.240 nan 0.000 0.441 138 H N 1.563 119.882 119.070 -1.251 0.000 3.029 138 H HA 0.589 5.144 4.556 -0.001 0.000 0.358 138 H C -1.948 172.747 175.328 -1.055 0.000 1.129 138 H CA -0.827 54.597 56.048 -1.040 0.000 1.230 138 H CB 0.693 29.881 29.762 -0.956 0.000 1.827 138 H HN 0.460 nan 8.280 nan 0.000 0.530 139 F N 2.643 122.063 119.950 -0.884 0.000 2.469 139 F HA 0.264 4.791 4.527 -0.001 0.000 0.332 139 F C 0.539 175.984 175.800 -0.592 0.000 1.103 139 F CA -0.740 56.920 58.000 -0.566 0.000 0.979 139 F CB 1.842 40.640 39.000 -0.338 0.000 1.137 139 F HN 0.624 nan 8.300 nan 0.000 0.463 140 D N 0.131 120.458 120.400 -0.121 0.000 2.527 140 D HA 0.183 4.822 4.640 -0.001 0.000 0.224 140 D C -0.587 175.676 176.300 -0.062 0.000 1.217 140 D CA 0.302 54.258 54.000 -0.073 0.000 0.819 140 D CB 0.570 41.365 40.800 -0.009 0.000 1.061 140 D HN 0.446 nan 8.370 nan 0.000 0.515 141 S N -1.311 114.350 115.700 -0.065 0.000 2.611 141 S HA 0.289 4.759 4.470 -0.001 0.000 0.268 141 S C 0.084 174.600 174.600 -0.140 0.000 1.156 141 S CA -0.953 57.126 58.200 -0.202 0.000 0.817 141 S CB 0.018 63.052 63.200 -0.276 0.000 1.122 141 S HN 0.053 nan 8.310 nan 0.000 0.466 142 F N 0.086 120.017 119.950 -0.030 0.000 2.765 142 F HA 0.427 4.954 4.527 -0.001 0.000 0.302 142 F C 0.925 176.698 175.800 -0.045 0.000 1.111 142 F CA 0.171 58.158 58.000 -0.022 0.000 1.359 142 F CB -0.094 38.868 39.000 -0.063 0.000 1.097 142 F HN 0.577 nan 8.300 nan 0.000 0.577 143 D N -1.373 118.961 120.400 -0.109 0.000 2.449 143 D HA 0.247 4.886 4.640 -0.001 0.000 0.255 143 D C 1.670 177.961 176.300 -0.015 0.000 1.121 143 D CA 0.530 54.545 54.000 0.025 0.000 0.830 143 D CB 0.199 41.047 40.800 0.081 0.000 1.280 143 D HN 0.259 nan 8.370 nan 0.000 0.522 144 G N 0.804 109.570 108.800 -0.057 0.000 2.163 144 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.213 144 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.213 144 G C 0.858 175.730 174.900 -0.046 0.000 0.991 144 G CA 0.286 45.377 45.100 -0.016 0.000 0.653 144 G HN 0.365 nan 8.290 nan 0.000 0.518 145 I N 0.972 121.487 120.570 -0.091 0.000 2.703 145 I HA 0.130 4.299 4.170 -0.001 0.000 0.259 145 I C 2.884 178.949 176.117 -0.086 0.000 1.151 145 I CA 0.928 62.174 61.300 -0.090 0.000 1.470 145 I CB -0.559 37.374 38.000 -0.112 0.000 1.112 145 I HN 0.289 nan 8.210 nan 0.000 0.437 146 G N 2.340 111.074 108.800 -0.110 0.000 3.569 146 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.224 146 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.224 146 G C 0.322 175.199 174.900 -0.039 0.000 1.013 146 G CA 1.610 46.660 45.100 -0.082 0.000 0.737 146 G HN 0.641 nan 8.290 nan 0.000 1.230 147 N N -3.777 114.915 118.700 -0.013 0.000 3.526 147 N HA 0.390 5.130 4.740 -0.001 0.000 0.328 147 N C 1.135 176.668 175.510 0.037 0.000 1.601 147 N CA -0.052 53.004 53.050 0.009 0.000 0.834 147 N CB 0.441 38.938 38.487 0.017 0.000 1.983 147 N HN 0.392 nan 8.380 nan 0.000 0.579 148 G N -1.014 107.815 108.800 0.048 0.000 2.708 148 G HA2 0.069 4.029 3.960 -0.001 0.000 0.210 148 G HA3 0.069 4.029 3.960 -0.001 0.000 0.210 148 G C 0.893 175.887 174.900 0.156 0.000 1.141 148 G CA 0.663 45.808 45.100 0.075 0.000 0.788 148 G HN 0.693 nan 8.290 nan 0.000 0.531 149 A N -0.164 122.750 122.820 0.158 0.000 2.337 149 A HA 0.314 4.633 4.320 -0.001 0.000 0.227 149 A C 0.746 178.432 177.584 0.169 0.000 1.259 149 A CA -0.309 51.885 52.037 0.261 0.000 0.870 149 A CB -0.136 19.006 19.000 0.237 0.000 0.927 149 A HN 0.270 nan 8.150 nan 0.000 0.497 150 N N 0.727 119.481 118.700 0.089 0.000 2.699 150 N HA 0.508 5.247 4.740 -0.001 0.000 0.232 150 N C -1.072 174.435 175.510 -0.005 0.000 1.027 150 N CA -0.403 52.616 53.050 -0.051 0.000 0.920 150 N CB 0.286 38.772 38.487 -0.002 0.000 1.148 150 N HN 0.463 nan 8.380 nan 0.000 0.509 151 Y N -0.366 119.865 120.300 -0.114 0.000 2.644 151 Y HA 0.843 5.393 4.550 -0.001 0.000 0.338 151 Y C -0.200 175.590 175.900 -0.184 0.000 1.119 151 Y CA -1.052 56.983 58.100 -0.109 0.000 1.060 151 Y CB 1.266 39.685 38.460 -0.067 0.000 1.294 151 Y HN 0.149 nan 8.280 nan 0.000 0.472 152 S N -0.366 115.409 115.700 0.124 0.000 2.714 152 S HA 0.754 5.223 4.470 -0.001 0.000 0.280 152 S C -1.380 173.261 174.600 0.068 0.000 1.200 152 S CA -0.130 58.088 58.200 0.030 0.000 0.900 152 S CB 1.018 64.176 63.200 -0.071 0.000 1.235 152 S HN 1.471 nan 8.310 nan 0.000 0.512 153 T N -0.697 113.867 114.554 0.017 0.000 2.883 153 T HA 0.651 5.000 4.350 -0.001 0.000 0.296 153 T C -2.638 172.054 174.700 -0.014 0.000 1.117 153 T CA -1.523 60.579 62.100 0.002 0.000 1.006 153 T CB 1.222 70.076 68.868 -0.024 0.000 1.191 153 T HN 0.271 nan 8.240 nan 0.000 0.508 154 P HA -0.010 nan 4.420 nan 0.000 0.216 154 P C 1.543 178.807 177.300 -0.060 0.000 1.150 154 P CA 0.769 63.891 63.100 0.037 0.000 0.837 154 P CB 0.148 31.924 31.700 0.126 0.000 0.786 155 R N -0.195 120.144 120.500 -0.268 0.000 2.062 155 R HA -0.107 4.232 4.340 -0.001 0.000 0.229 155 R C 1.629 177.747 176.300 -0.303 0.000 1.128 155 R CA 1.611 57.336 56.100 -0.624 0.000 0.960 155 R CB -0.619 29.244 30.300 -0.727 0.000 0.855 155 R HN 0.025 nan 8.270 nan 0.000 0.432 156 D N 0.564 120.860 120.400 -0.174 0.000 2.097 156 D HA -0.162 4.477 4.640 -0.001 0.000 0.195 156 D C 1.742 178.002 176.300 -0.067 0.000 0.989 156 D CA 0.806 54.743 54.000 -0.106 0.000 0.827 156 D CB -0.099 40.657 40.800 -0.074 0.000 0.966 156 D HN 0.095 nan 8.370 nan 0.000 0.456 157 L N 0.593 121.790 121.223 -0.043 0.000 2.083 157 L HA -0.098 4.242 4.340 -0.001 0.000 0.209 157 L C 2.259 179.116 176.870 -0.021 0.000 1.083 157 L CA 1.619 56.454 54.840 -0.008 0.000 0.752 157 L CB -1.096 40.970 42.059 0.012 0.000 0.899 157 L HN 0.036 nan 8.230 nan 0.000 0.433 158 T N -0.867 113.673 114.554 -0.023 0.000 2.821 158 T HA -0.154 4.195 4.350 -0.001 0.000 0.267 158 T C 1.884 176.576 174.700 -0.013 0.000 1.046 158 T CA 1.045 63.144 62.100 -0.001 0.000 1.139 158 T CB -0.004 68.950 68.868 0.143 0.000 0.871 158 T HN 0.300 nan 8.240 nan 0.000 0.454 159 K N 0.568 120.949 120.400 -0.033 0.000 2.155 159 K HA 0.104 4.423 4.320 -0.001 0.000 0.203 159 K C 2.188 178.751 176.600 -0.062 0.000 1.052 159 K CA 0.824 57.085 56.287 -0.042 0.000 0.948 159 K CB -0.251 32.212 32.500 -0.061 0.000 0.728 159 K HN 0.366 nan 8.250 nan 0.000 0.448 160 I N 1.050 121.585 120.570 -0.059 0.000 2.252 160 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 160 I C 2.508 178.550 176.117 -0.126 0.000 1.102 160 I CA 0.975 62.230 61.300 -0.075 0.000 1.385 160 I CB -0.305 37.681 38.000 -0.025 0.000 1.064 160 I HN 0.083 nan 8.210 nan 0.000 0.414 161 A N -0.327 122.434 122.820 -0.098 0.000 1.902 161 A HA -0.235 4.084 4.320 -0.001 0.000 0.217 161 A C 2.476 179.970 177.584 -0.150 0.000 1.181 161 A CA 2.125 54.089 52.037 -0.122 0.000 0.623 161 A CB -0.822 18.154 19.000 -0.040 0.000 0.818 161 A HN 0.400 nan 8.150 nan 0.000 0.443 162 S N -0.558 115.086 115.700 -0.095 0.000 2.382 162 S HA -0.161 4.308 4.470 -0.001 0.000 0.228 162 S C 2.325 176.857 174.600 -0.113 0.000 1.027 162 S CA 2.034 60.189 58.200 -0.075 0.000 0.991 162 S CB -0.460 62.717 63.200 -0.038 0.000 0.823 162 S HN 0.658 nan 8.310 nan 0.000 0.469 163 S N 0.598 116.215 115.700 -0.139 0.000 2.368 163 S HA 0.053 4.522 4.470 -0.001 0.000 0.224 163 S C 2.082 176.537 174.600 -0.241 0.000 1.029 163 S CA 1.337 59.445 58.200 -0.154 0.000 0.988 163 S CB -0.755 62.362 63.200 -0.138 0.000 0.838 163 S HN 0.696 nan 8.310 nan 0.000 0.462 164 A N 1.819 124.400 122.820 -0.398 0.000 1.930 164 A HA 0.068 4.388 4.320 -0.001 0.000 0.217 164 A C 2.156 179.335 177.584 -0.675 0.000 1.175 164 A CA 1.427 53.024 52.037 -0.733 0.000 0.627 164 A CB -0.570 17.622 19.000 -1.348 0.000 0.815 164 A HN 0.557 nan 8.150 nan 0.000 0.443 165 M N -0.368 118.989 119.600 -0.406 0.000 2.629 165 M HA -0.061 4.419 4.480 -0.001 0.000 0.257 165 M C 1.382 177.670 176.300 -0.021 0.000 1.071 165 M CA 1.124 56.386 55.300 -0.062 0.000 1.077 165 M CB -0.960 31.652 32.600 0.021 0.000 1.423 165 M HN 0.381 nan 8.290 nan 0.000 0.508 166 K N 0.087 120.438 120.400 -0.083 0.000 2.432 166 K HA 0.002 4.321 4.320 -0.001 0.000 0.196 166 K C 0.820 177.408 176.600 -0.020 0.000 1.038 166 K CA 0.068 56.330 56.287 -0.042 0.000 0.986 166 K CB 0.116 32.580 32.500 -0.060 0.000 0.782 166 K HN 0.228 nan 8.250 nan 0.000 0.485 167 N N 0.447 119.138 118.700 -0.015 0.000 2.422 167 N HA -0.013 4.726 4.740 -0.001 0.000 0.266 167 N C 0.631 176.191 175.510 0.084 0.000 1.007 167 N CA 0.005 53.070 53.050 0.025 0.000 0.941 167 N CB 1.548 40.045 38.487 0.017 0.000 1.115 167 N HN 0.002 nan 8.380 nan 0.000 0.492 168 S N 2.486 118.221 115.700 0.058 0.000 2.383 168 S HA -0.155 4.314 4.470 -0.001 0.000 0.229 168 S C 1.565 176.202 174.600 0.061 0.000 1.030 168 S CA 1.516 59.752 58.200 0.061 0.000 1.002 168 S CB -0.431 62.795 63.200 0.043 0.000 0.829 168 S HN 0.619 nan 8.310 nan 0.000 0.467 169 T N 1.424 116.010 114.554 0.053 0.000 2.821 169 T HA 0.033 4.383 4.350 -0.001 0.000 0.267 169 T C 1.246 175.940 174.700 -0.011 0.000 1.046 169 T CA 1.343 63.453 62.100 0.017 0.000 1.139 169 T CB -0.549 68.323 68.868 0.008 0.000 0.871 169 T HN 0.488 nan 8.240 nan 0.000 0.454 170 F N 2.116 122.015 119.950 -0.084 0.000 2.102 170 F HA -0.061 4.465 4.527 -0.002 0.000 0.298 170 F C 2.485 178.240 175.800 -0.076 0.000 1.105 170 F CA 1.242 59.184 58.000 -0.097 0.000 1.239 170 F CB -0.073 38.882 39.000 -0.076 0.000 0.991 170 F HN -0.088 nan 8.300 nan 0.000 0.474 171 R N -0.582 120.019 120.500 0.169 0.000 2.096 171 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 171 R C 2.093 178.385 176.300 -0.013 0.000 1.127 171 R CA 1.839 57.997 56.100 0.097 0.000 0.968 171 R CB -0.958 29.413 30.300 0.118 0.000 0.861 171 R HN 0.291 nan 8.270 nan 0.000 0.440 172 T N 0.788 115.327 114.554 -0.025 0.000 2.701 172 T HA -0.090 4.260 4.350 -0.001 0.000 0.263 172 T C 2.044 176.702 174.700 -0.069 0.000 1.040 172 T CA 1.320 63.414 62.100 -0.010 0.000 1.147 172 T CB -0.172 68.712 68.868 0.027 0.000 0.865 172 T HN -0.021 nan 8.240 nan 0.000 0.426 173 V N 1.146 120.899 119.914 -0.269 0.000 2.255 173 V HA -0.157 3.963 4.120 -0.001 0.000 0.247 173 V C 2.644 178.560 176.094 -0.297 0.000 1.051 173 V CA 1.427 63.435 62.300 -0.485 0.000 1.018 173 V CB -0.767 30.579 31.823 -0.793 0.000 0.641 173 V HN 0.280 nan 8.190 nan 0.000 0.445 174 V N 0.977 120.667 119.914 -0.373 0.000 2.469 174 V HA -0.250 3.869 4.120 -0.001 0.000 0.251 174 V C 2.306 178.350 176.094 -0.083 0.000 1.064 174 V CA 2.409 64.542 62.300 -0.279 0.000 1.066 174 V CB -0.673 30.911 31.823 -0.398 0.000 0.667 174 V HN 0.805 nan 8.190 nan 0.000 0.461 175 K N -1.126 119.256 120.400 -0.029 0.000 2.404 175 K HA 0.091 4.410 4.320 -0.001 0.000 0.194 175 K C 0.508 177.149 176.600 0.069 0.000 1.023 175 K CA 0.160 56.469 56.287 0.037 0.000 1.094 175 K CB -0.028 32.504 32.500 0.053 0.000 0.841 175 K HN 0.303 nan 8.250 nan 0.000 0.523 176 T N 2.527 117.134 114.554 0.088 0.000 2.779 176 T HA 0.127 4.477 4.350 -0.001 0.000 0.296 176 T C 0.507 175.296 174.700 0.149 0.000 0.938 176 T CA -0.270 61.925 62.100 0.158 0.000 1.119 176 T CB 1.336 70.381 68.868 0.295 0.000 0.891 176 T HN 0.224 nan 8.240 nan 0.000 0.526 177 K N 1.804 122.285 120.400 0.134 0.000 2.186 177 K HA 0.308 4.627 4.320 -0.001 0.000 0.202 177 K C 0.834 177.524 176.600 0.150 0.000 1.052 177 K CA 0.321 56.681 56.287 0.123 0.000 0.965 177 K CB 0.350 32.907 32.500 0.095 0.000 0.746 177 K HN 0.598 nan 8.250 nan 0.000 0.457 178 A N 0.581 123.502 122.820 0.168 0.000 2.549 178 A HA 0.601 4.920 4.320 -0.001 0.000 0.297 178 A C -2.063 175.659 177.584 0.230 0.000 1.061 178 A CA -0.583 51.564 52.037 0.183 0.000 0.690 178 A CB 1.131 20.194 19.000 0.105 0.000 1.287 178 A HN 0.176 nan 8.150 nan 0.000 0.402 179 Y N 0.406 120.756 120.300 0.083 0.000 2.482 179 Y HA 0.596 5.145 4.550 -0.001 0.000 0.334 179 Y C -0.731 175.099 175.900 -0.117 0.000 1.091 179 Y CA -0.138 57.944 58.100 -0.029 0.000 1.027 179 Y CB 2.280 40.730 38.460 -0.017 0.000 1.306 179 Y HN 0.617 nan 8.280 nan 0.000 0.446 180 T N 5.406 119.508 114.554 -0.753 0.000 2.809 180 T HA 0.716 5.065 4.350 -0.001 0.000 0.296 180 T C -0.483 173.713 174.700 -0.840 0.000 1.015 180 T CA -0.432 61.275 62.100 -0.655 0.000 0.954 180 T CB 0.790 69.403 68.868 -0.426 0.000 0.950 180 T HN 0.785 nan 8.240 nan 0.000 0.450 181 A N 3.763 126.133 122.820 -0.749 0.000 2.363 181 A HA 0.597 4.916 4.320 -0.001 0.000 0.270 181 A C 0.120 177.512 177.584 -0.320 0.000 1.121 181 A CA -0.494 51.262 52.037 -0.468 0.000 0.800 181 A CB 0.345 19.064 19.000 -0.467 0.000 1.052 181 A HN 0.747 nan 8.150 nan 0.000 0.493 182 K N 1.591 121.875 120.400 -0.194 0.000 2.464 182 K HA 0.388 4.707 4.320 -0.001 0.000 0.252 182 K C -0.244 176.320 176.600 -0.060 0.000 1.000 182 K CA -0.083 56.126 56.287 -0.131 0.000 0.951 182 K CB 1.510 33.937 32.500 -0.122 0.000 1.183 182 K HN 0.752 nan 8.250 nan 0.000 0.445 183 T N 0.975 115.502 114.554 -0.045 0.000 2.927 183 T HA 0.419 4.768 4.350 -0.001 0.000 0.281 183 T C -0.528 174.170 174.700 -0.003 0.000 0.998 183 T CA -0.630 61.469 62.100 -0.002 0.000 1.019 183 T CB 0.920 69.801 68.868 0.020 0.000 1.061 183 T HN 0.120 nan 8.240 nan 0.000 0.518 184 V N 3.218 123.138 119.914 0.010 0.000 2.439 184 V HA 0.370 4.489 4.120 -0.001 0.000 0.282 184 V C 1.006 177.103 176.094 0.005 0.000 1.039 184 V CA -0.495 61.808 62.300 0.004 0.000 0.913 184 V CB 1.531 33.359 31.823 0.007 0.000 0.983 184 V HN 1.056 nan 8.190 nan 0.000 0.460 185 T N 3.133 117.686 114.554 -0.001 0.000 2.788 185 T HA 0.131 4.480 4.350 -0.001 0.000 0.280 185 T C 1.284 175.982 174.700 -0.003 0.000 0.984 185 T CA -0.224 61.876 62.100 -0.001 0.000 0.972 185 T CB 0.762 69.627 68.868 -0.005 0.000 1.039 185 T HN 0.800 nan 8.240 nan 0.000 0.530 186 K N -0.046 120.351 120.400 -0.004 0.000 2.147 186 K HA -0.089 4.230 4.320 -0.001 0.000 0.205 186 K C 1.819 178.413 176.600 -0.009 0.000 1.049 186 K CA 1.659 57.941 56.287 -0.008 0.000 0.936 186 K CB -0.202 32.292 32.500 -0.010 0.000 0.722 186 K HN 0.722 nan 8.250 nan 0.000 0.446 187 T N -3.820 110.730 114.554 -0.008 0.000 3.122 187 T HA 0.250 4.599 4.350 -0.001 0.000 0.250 187 T C 1.092 175.788 174.700 -0.008 0.000 1.067 187 T CA 0.317 62.412 62.100 -0.008 0.000 0.966 187 T CB 0.716 69.579 68.868 -0.008 0.000 1.002 187 T HN 0.336 nan 8.240 nan 0.000 0.542 188 G N 1.498 110.294 108.800 -0.007 0.000 2.176 188 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.232 188 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.232 188 G C 0.324 175.219 174.900 -0.008 0.000 0.986 188 G CA 0.162 45.258 45.100 -0.006 0.000 0.643 188 G HN 1.229 nan 8.290 nan 0.000 0.522 189 S N 0.131 115.826 115.700 -0.009 0.000 2.645 189 S HA 0.751 5.220 4.470 -0.001 0.000 0.266 189 S C 0.312 174.904 174.600 -0.014 0.000 1.258 189 S CA -0.737 57.455 58.200 -0.012 0.000 0.990 189 S CB 1.399 64.591 63.200 -0.013 0.000 0.967 189 S HN 0.448 nan 8.310 nan 0.000 0.556 190 I N 1.746 122.305 120.570 -0.020 0.000 2.353 190 I HA 0.449 4.618 4.170 -0.001 0.000 0.293 190 I C 0.626 176.723 176.117 -0.033 0.000 0.992 190 I CA -0.328 60.956 61.300 -0.026 0.000 1.268 190 I CB 1.111 39.093 38.000 -0.030 0.000 1.387 190 I HN 0.795 nan 8.210 nan 0.000 0.478 191 R N 3.986 124.464 120.500 -0.037 0.000 2.514 191 R HA 0.519 4.858 4.340 -0.001 0.000 0.301 191 R C -0.976 175.279 176.300 -0.075 0.000 0.962 191 R CA -0.380 55.692 56.100 -0.046 0.000 0.882 191 R CB 1.365 31.646 30.300 -0.032 0.000 1.143 191 R HN 0.616 nan 8.270 nan 0.000 0.452 192 T N 5.770 120.272 114.554 -0.087 0.000 2.738 192 T HA 0.285 4.634 4.350 -0.001 0.000 0.298 192 T C 0.451 175.068 174.700 -0.138 0.000 0.962 192 T CA -0.243 61.781 62.100 -0.127 0.000 0.972 192 T CB 0.653 69.451 68.868 -0.117 0.000 0.928 192 T HN 0.444 nan 8.240 nan 0.000 0.474 193 M N 2.080 121.564 119.600 -0.195 0.000 2.197 193 M HA 0.231 4.710 4.480 -0.001 0.000 0.305 193 M C 0.410 176.573 176.300 -0.229 0.000 1.162 193 M CA -0.592 54.587 55.300 -0.201 0.000 1.099 193 M CB 0.515 32.947 32.600 -0.280 0.000 1.430 193 M HN 0.469 nan 8.290 nan 0.000 0.481 194 D N 1.492 121.786 120.400 -0.177 0.000 2.382 194 D HA 0.064 4.703 4.640 -0.001 0.000 0.245 194 D C -0.295 175.875 176.300 -0.217 0.000 1.120 194 D CA 0.322 54.234 54.000 -0.146 0.000 0.890 194 D CB 0.563 41.310 40.800 -0.089 0.000 1.201 194 D HN 0.500 nan 8.370 nan 0.000 0.433 195 T N 2.029 116.488 114.554 -0.158 0.000 2.934 195 T HA -0.041 4.308 4.350 -0.001 0.000 0.306 195 T C 0.140 174.870 174.700 0.050 0.000 1.042 195 T CA -0.041 61.978 62.100 -0.135 0.000 1.145 195 T CB 0.395 69.227 68.868 -0.061 0.000 0.982 195 T HN 0.186 nan 8.240 nan 0.000 0.544 196 W N 3.010 124.372 121.300 0.104 0.000 2.351 196 W HA 0.498 5.157 4.660 -0.001 0.000 0.311 196 W C 0.423 177.018 176.519 0.127 0.000 1.168 196 W CA -1.021 56.409 57.345 0.141 0.000 1.200 196 W CB 0.331 29.906 29.460 0.192 0.000 1.221 196 W HN 0.490 nan 8.180 nan 0.000 0.519 197 K N 2.391 122.992 120.400 0.334 0.000 2.270 197 K HA 0.182 4.501 4.320 -0.001 0.000 0.255 197 K C 0.176 176.879 176.600 0.172 0.000 0.936 197 K CA -0.829 55.588 56.287 0.217 0.000 0.809 197 K CB 1.389 33.982 32.500 0.156 0.000 1.131 197 K HN 0.208 nan 8.250 nan 0.000 0.427 198 N N 1.260 120.047 118.700 0.146 0.000 2.454 198 N HA -0.052 4.687 4.740 -0.001 0.000 0.260 198 N C 0.492 176.052 175.510 0.084 0.000 1.218 198 N CA 0.418 53.529 53.050 0.102 0.000 0.904 198 N CB 1.136 39.679 38.487 0.093 0.000 1.065 198 N HN 0.677 nan 8.380 nan 0.000 0.462 199 T N -0.285 114.310 114.554 0.067 0.000 3.072 199 T HA -0.082 4.267 4.350 -0.001 0.000 0.266 199 T C 0.820 175.559 174.700 0.066 0.000 1.127 199 T CA 0.129 62.269 62.100 0.066 0.000 1.107 199 T CB -0.131 68.773 68.868 0.060 0.000 0.910 199 T HN 0.392 nan 8.240 nan 0.000 0.513 200 N N 1.903 120.642 118.700 0.065 0.000 2.415 200 N HA 0.309 5.048 4.740 -0.001 0.000 0.250 200 N C 1.292 176.843 175.510 0.069 0.000 1.127 200 N CA -0.221 52.871 53.050 0.069 0.000 0.945 200 N CB 0.627 39.158 38.487 0.073 0.000 1.196 200 N HN 0.265 nan 8.380 nan 0.000 0.499 201 G N 2.916 111.752 108.800 0.060 0.000 2.509 201 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.218 201 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.218 201 G C 1.333 176.273 174.900 0.067 0.000 1.124 201 G CA 0.342 45.476 45.100 0.057 0.000 0.776 201 G HN 0.629 nan 8.290 nan 0.000 0.547 202 L N 0.021 121.288 121.223 0.072 0.000 2.191 202 L HA 0.027 4.366 4.340 -0.001 0.000 0.212 202 L C 2.635 179.586 176.870 0.134 0.000 1.103 202 L CA 0.276 55.177 54.840 0.102 0.000 0.769 202 L CB -0.354 41.747 42.059 0.071 0.000 0.908 202 L HN 0.179 nan 8.230 nan 0.000 0.438 203 L N -0.606 120.682 121.223 0.108 0.000 2.261 203 L HA -0.176 4.163 4.340 -0.001 0.000 0.216 203 L C 2.223 179.148 176.870 0.091 0.000 1.114 203 L CA 1.206 56.108 54.840 0.104 0.000 0.777 203 L CB -0.389 41.723 42.059 0.089 0.000 0.910 203 L HN 0.355 nan 8.230 nan 0.000 0.440 204 S N -1.851 113.898 115.700 0.082 0.000 2.527 204 S HA -0.018 4.451 4.470 -0.001 0.000 0.227 204 S C 1.963 176.600 174.600 0.061 0.000 1.059 204 S CA 0.452 58.690 58.200 0.063 0.000 0.919 204 S CB 0.400 63.633 63.200 0.053 0.000 0.805 204 S HN 0.485 nan 8.310 nan 0.000 0.500 205 S N 0.284 116.033 115.700 0.081 0.000 2.421 205 S HA 0.151 4.620 4.470 -0.001 0.000 0.224 205 S C 0.258 174.926 174.600 0.113 0.000 1.035 205 S CA -0.085 58.164 58.200 0.082 0.000 0.953 205 S CB -0.457 62.792 63.200 0.081 0.000 0.810 205 S HN 0.445 nan 8.310 nan 0.000 0.497 206 Y N 4.080 124.389 120.300 0.016 0.000 2.369 206 Y HA 0.510 5.060 4.550 -0.001 0.000 0.337 206 Y C 0.076 175.991 175.900 0.025 0.000 0.961 206 Y CA -1.246 56.866 58.100 0.019 0.000 1.186 206 Y CB 1.117 39.593 38.460 0.027 0.000 1.139 206 Y HN 0.325 nan 8.280 nan 0.000 0.494 207 S N 3.543 119.060 115.700 -0.305 0.000 2.537 207 S HA 0.418 4.887 4.470 -0.001 0.000 0.286 207 S C 1.137 175.647 174.600 -0.149 0.000 1.299 207 S CA 0.245 58.327 58.200 -0.196 0.000 1.067 207 S CB 0.770 63.835 63.200 -0.224 0.000 0.864 207 S HN 1.572 nan 8.310 nan 0.000 0.494 208 G N 1.607 110.405 108.800 -0.003 0.000 2.213 208 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.236 208 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.236 208 G C 0.355 175.373 174.900 0.195 0.000 0.991 208 G CA -0.102 45.037 45.100 0.065 0.000 0.629 208 G HN 1.737 nan 8.290 nan 0.000 0.517 209 A N 0.336 123.316 122.820 0.268 0.000 2.540 209 A HA 0.568 4.887 4.320 -0.001 0.000 0.239 209 A C 1.315 179.007 177.584 0.180 0.000 1.061 209 A CA 1.125 53.330 52.037 0.280 0.000 0.758 209 A CB -0.138 19.028 19.000 0.277 0.000 0.991 209 A HN 1.634 nan 8.150 nan 0.000 0.502 210 I N -0.936 119.735 120.570 0.168 0.000 4.541 210 I HA 0.591 4.760 4.170 -0.001 0.000 0.337 210 I C 0.501 176.683 176.117 0.109 0.000 1.338 210 I CA 0.193 61.569 61.300 0.126 0.000 1.244 210 I CB 0.288 38.362 38.000 0.123 0.000 1.417 210 I HN 0.784 nan 8.210 nan 0.000 0.501 211 G N 0.629 109.503 108.800 0.124 0.000 2.488 211 G HA2 0.434 4.393 3.960 -0.001 0.000 0.301 211 G HA3 0.434 4.393 3.960 -0.001 0.000 0.301 211 G C -0.716 174.262 174.900 0.130 0.000 1.339 211 G CA 0.201 45.364 45.100 0.106 0.000 0.803 211 G HN 0.273 nan 8.290 nan 0.000 0.482 212 V N -2.491 117.493 119.914 0.116 0.000 3.245 212 V HA 0.662 4.781 4.120 -0.001 0.000 0.246 212 V C -0.155 175.974 176.094 0.058 0.000 1.487 212 V CA 1.330 63.685 62.300 0.092 0.000 1.154 212 V CB 0.492 32.413 31.823 0.163 0.000 0.971 212 V HN 0.761 nan 8.190 nan 0.000 0.443 213 K N 1.555 122.002 120.400 0.078 0.000 2.663 213 K HA 0.289 4.608 4.320 -0.001 0.000 0.267 213 K C -0.714 175.934 176.600 0.080 0.000 1.004 213 K CA 0.536 56.860 56.287 0.060 0.000 0.947 213 K CB 1.758 34.294 32.500 0.058 0.000 1.372 213 K HN 0.539 nan 8.250 nan 0.000 0.411 214 T N -0.480 114.118 114.554 0.073 0.000 2.847 214 T HA 0.846 5.195 4.350 -0.001 0.000 0.279 214 T C 0.505 175.251 174.700 0.076 0.000 0.984 214 T CA -0.376 61.778 62.100 0.089 0.000 0.988 214 T CB 1.764 70.686 68.868 0.090 0.000 1.040 214 T HN 0.618 nan 8.240 nan 0.000 0.528 215 G N -0.480 108.371 108.800 0.085 0.000 2.673 215 G HA2 0.605 4.564 3.960 -0.001 0.000 0.292 215 G HA3 0.605 4.564 3.960 -0.001 0.000 0.292 215 G C -1.047 173.877 174.900 0.040 0.000 1.450 215 G CA -0.383 44.752 45.100 0.057 0.000 0.837 215 G HN 1.448 nan 8.290 nan 0.000 0.505 216 S N -1.099 114.595 115.700 -0.010 0.000 2.611 216 S HA 0.954 5.423 4.470 -0.001 0.000 0.268 216 S C -0.352 174.184 174.600 -0.107 0.000 1.156 216 S CA -0.023 58.116 58.200 -0.102 0.000 0.817 216 S CB 1.686 64.806 63.200 -0.135 0.000 1.122 216 S HN 2.491 nan 8.310 nan 0.000 0.466 217 G N 0.170 108.868 108.800 -0.169 0.000 2.489 217 G HA2 0.588 4.547 3.960 -0.001 0.000 0.291 217 G HA3 0.588 4.547 3.960 -0.001 0.000 0.291 217 G C -2.877 171.941 174.900 -0.136 0.000 1.487 217 G CA -0.701 44.329 45.100 -0.117 0.000 0.795 217 G HN 0.516 nan 8.290 nan 0.000 0.513 218 P HA -0.028 nan 4.420 nan 0.000 0.218 218 P C 0.869 178.129 177.300 -0.066 0.000 1.149 218 P CA 1.293 64.346 63.100 -0.078 0.000 0.817 218 P CB 0.488 32.156 31.700 -0.053 0.000 0.785 219 E N -0.675 119.493 120.200 -0.054 0.000 2.290 219 E HA 0.150 4.500 4.350 -0.001 0.000 0.197 219 E C 2.091 178.668 176.600 -0.038 0.000 0.948 219 E CA 0.670 57.049 56.400 -0.036 0.000 0.895 219 E CB -0.642 29.047 29.700 -0.018 0.000 0.865 219 E HN 0.157 nan 8.360 nan 0.000 0.486 220 A N 1.097 123.887 122.820 -0.049 0.000 2.014 220 A HA -0.048 4.271 4.320 -0.001 0.000 0.218 220 A C 0.691 178.232 177.584 -0.073 0.000 1.163 220 A CA 0.956 52.969 52.037 -0.041 0.000 0.652 220 A CB -0.057 18.924 19.000 -0.031 0.000 0.808 220 A HN 0.060 nan 8.150 nan 0.000 0.449 221 K N -3.095 117.211 120.400 -0.158 0.000 1.789 221 K HA -0.213 4.106 4.320 -0.001 0.000 0.500 221 K C -0.779 175.586 176.600 -0.392 0.000 1.852 221 K CA 1.724 57.844 56.287 -0.279 0.000 0.769 221 K CB -1.436 31.019 32.500 -0.076 0.000 1.303 221 K HN 0.336 nan 8.250 nan 0.000 0.656 222 Y N 0.405 120.723 120.300 0.031 0.000 2.425 222 Y HA 0.371 4.920 4.550 -0.002 0.000 0.347 222 Y C 0.372 176.300 175.900 0.046 0.000 0.976 222 Y CA -0.589 57.532 58.100 0.035 0.000 1.190 222 Y CB 0.822 39.300 38.460 0.030 0.000 1.136 222 Y HN 0.348 nan 8.280 nan 0.000 0.517 223 C N 4.119 123.510 119.300 0.151 0.000 2.595 223 C HA 0.805 5.264 4.460 -0.001 0.000 0.338 223 C C -0.396 174.681 174.990 0.145 0.000 1.219 223 C CA -1.351 57.746 59.018 0.133 0.000 1.811 223 C CB 1.818 29.612 27.740 0.090 0.000 2.313 223 C HN 0.851 nan 8.230 nan 0.000 0.499 224 L N 1.160 122.478 121.223 0.159 0.000 2.611 224 L HA 0.505 4.845 4.340 -0.001 0.000 0.260 224 L C -1.574 175.422 176.870 0.210 0.000 0.924 224 L CA -0.212 54.739 54.840 0.186 0.000 0.901 224 L CB 1.730 43.916 42.059 0.210 0.000 1.369 224 L HN 0.546 nan 8.230 nan 0.000 0.415 225 V N 4.923 124.917 119.914 0.133 0.000 2.370 225 V HA 0.489 4.608 4.120 -0.001 0.000 0.283 225 V C -0.362 175.764 176.094 0.052 0.000 1.023 225 V CA -0.355 61.942 62.300 -0.005 0.000 0.857 225 V CB 1.260 33.082 31.823 -0.002 0.000 0.985 225 V HN 0.526 nan 8.190 nan 0.000 0.443 226 F N 2.720 122.687 119.950 0.028 0.000 2.598 226 F HA 1.031 5.556 4.527 -0.002 0.000 0.327 226 F C -0.082 175.727 175.800 0.016 0.000 1.057 226 F CA -1.278 56.726 58.000 0.007 0.000 0.957 226 F CB 1.902 40.872 39.000 -0.051 0.000 1.278 226 F HN 0.590 nan 8.300 nan 0.000 0.484 227 A N 0.946 123.907 122.820 0.235 0.000 2.589 227 A HA 0.943 5.262 4.320 -0.001 0.000 0.296 227 A C -1.607 176.117 177.584 0.233 0.000 1.062 227 A CA -0.253 51.889 52.037 0.174 0.000 0.686 227 A CB 1.214 20.282 19.000 0.114 0.000 1.282 227 A HN 2.096 nan 8.150 nan 0.000 0.404 228 A N 0.417 123.401 122.820 0.272 0.000 2.605 228 A HA 0.870 5.189 4.320 -0.001 0.000 0.294 228 A C -0.617 177.236 177.584 0.449 0.000 1.062 228 A CA -0.268 51.996 52.037 0.378 0.000 0.682 228 A CB 1.252 20.587 19.000 0.558 0.000 1.278 228 A HN 1.209 nan 8.150 nan 0.000 0.410 229 T N 1.150 115.903 114.554 0.331 0.000 2.863 229 T HA 0.800 5.150 4.350 -0.001 0.000 0.285 229 T C -0.552 174.181 174.700 0.055 0.000 1.009 229 T CA -0.442 61.810 62.100 0.253 0.000 0.989 229 T CB 1.190 70.147 68.868 0.148 0.000 1.004 229 T HN 0.622 nan 8.240 nan 0.000 0.455 230 R N 0.530 120.997 120.500 -0.054 0.000 2.560 230 R HA 0.472 4.811 4.340 -0.001 0.000 0.267 230 R C 0.319 176.532 176.300 -0.145 0.000 1.150 230 R CA -0.439 55.481 56.100 -0.300 0.000 0.997 230 R CB 1.681 31.433 30.300 -0.914 0.000 1.250 230 R HN 1.006 nan 8.270 nan 0.000 0.433 231 G N 1.117 109.861 108.800 -0.095 0.000 2.249 231 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.273 231 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.273 231 G C 0.832 175.741 174.900 0.015 0.000 1.036 231 G CA 0.875 45.953 45.100 -0.037 0.000 0.824 231 G HN 1.338 nan 8.290 nan 0.000 0.504 232 G N -1.202 107.613 108.800 0.026 0.000 2.155 232 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.257 232 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.257 232 G C 0.274 175.226 174.900 0.087 0.000 0.983 232 G CA 1.539 46.669 45.100 0.050 0.000 0.676 232 G HN 1.515 nan 8.290 nan 0.000 0.528 233 K N 0.545 121.028 120.400 0.138 0.000 2.274 233 K HA 0.611 4.930 4.320 -0.001 0.000 0.262 233 K C -0.265 176.539 176.600 0.340 0.000 0.961 233 K CA -0.022 56.393 56.287 0.214 0.000 0.833 233 K CB 1.303 33.962 32.500 0.265 0.000 1.102 233 K HN 0.185 nan 8.250 nan 0.000 0.436 234 T N 2.767 117.453 114.554 0.220 0.000 2.809 234 T HA 0.411 4.760 4.350 -0.001 0.000 0.284 234 T C -0.879 173.861 174.700 0.067 0.000 0.992 234 T CA -0.715 61.515 62.100 0.216 0.000 0.957 234 T CB 0.891 69.853 68.868 0.157 0.000 0.942 234 T HN 0.396 nan 8.240 nan 0.000 0.439 235 V N 4.806 124.696 119.914 -0.041 0.000 2.427 235 V HA 0.818 4.937 4.120 -0.001 0.000 0.286 235 V C -0.407 175.659 176.094 -0.047 0.000 1.034 235 V CA -0.871 61.333 62.300 -0.160 0.000 0.893 235 V CB 1.013 32.575 31.823 -0.435 0.000 0.982 235 V HN 0.998 nan 8.190 nan 0.000 0.452 236 I N 4.492 125.015 120.570 -0.078 0.000 2.569 236 I HA 0.983 5.152 4.170 -0.001 0.000 0.296 236 I C 0.222 176.162 176.117 -0.294 0.000 1.028 236 I CA -0.007 61.213 61.300 -0.133 0.000 1.082 236 I CB 1.886 39.841 38.000 -0.074 0.000 1.264 236 I HN 1.087 nan 8.210 nan 0.000 0.429 237 G N 3.597 111.958 108.800 -0.731 0.000 2.550 237 G HA2 0.599 4.558 3.960 -0.001 0.000 0.293 237 G HA3 0.599 4.558 3.960 -0.001 0.000 0.293 237 G C -1.664 172.547 174.900 -1.147 0.000 1.402 237 G CA -0.435 44.161 45.100 -0.840 0.000 0.784 237 G HN 0.518 nan 8.290 nan 0.000 0.482 238 T N -0.788 113.487 114.554 -0.463 0.000 2.903 238 T HA 0.671 5.020 4.350 -0.001 0.000 0.299 238 T C -1.347 173.465 174.700 0.187 0.000 1.093 238 T CA -0.462 61.556 62.100 -0.136 0.000 1.002 238 T CB 2.165 71.029 68.868 -0.008 0.000 1.127 238 T HN 0.636 nan 8.240 nan 0.000 0.488 239 V N 2.987 123.053 119.914 0.253 0.000 2.577 239 V HA 0.584 4.703 4.120 -0.001 0.000 0.303 239 V C -1.480 174.714 176.094 0.167 0.000 1.042 239 V CA -0.685 61.764 62.300 0.248 0.000 0.872 239 V CB 1.750 33.740 31.823 0.279 0.000 0.998 239 V HN 0.616 nan 8.190 nan 0.000 0.423 240 L N 4.318 125.623 121.223 0.136 0.000 2.346 240 L HA 0.844 5.183 4.340 -0.001 0.000 0.276 240 L C 0.541 177.468 176.870 0.094 0.000 1.006 240 L CA 0.271 55.173 54.840 0.103 0.000 0.817 240 L CB 1.407 43.516 42.059 0.083 0.000 1.272 240 L HN 1.012 nan 8.230 nan 0.000 0.421 241 A N 2.410 125.281 122.820 0.084 0.000 2.734 241 A HA -0.151 4.168 4.320 -0.001 0.000 0.296 241 A C 0.650 178.299 177.584 0.108 0.000 1.474 241 A CA 0.937 53.021 52.037 0.079 0.000 0.735 241 A CB -1.909 17.123 19.000 0.054 0.000 1.062 241 A HN 0.690 nan 8.150 nan 0.000 0.463 242 S N -0.922 114.867 115.700 0.148 0.000 2.661 242 S HA 0.620 5.089 4.470 -0.001 0.000 0.265 242 S C 1.795 176.516 174.600 0.202 0.000 1.225 242 S CA 0.583 58.866 58.200 0.139 0.000 0.986 242 S CB 0.698 63.968 63.200 0.118 0.000 1.008 242 S HN 1.561 nan 8.310 nan 0.000 0.565 243 T N -0.928 113.706 114.554 0.134 0.000 3.065 243 T HA 0.311 4.660 4.350 -0.001 0.000 0.252 243 T C 0.529 175.260 174.700 0.052 0.000 1.099 243 T CA 0.440 62.627 62.100 0.146 0.000 1.063 243 T CB -0.416 68.490 68.868 0.064 0.000 0.948 243 T HN 0.769 nan 8.240 nan 0.000 0.506 244 S N -0.735 114.836 115.700 -0.215 0.000 2.636 244 S HA 0.502 4.971 4.470 -0.001 0.000 0.266 244 S C 0.303 174.489 174.600 -0.691 0.000 1.147 244 S CA -0.902 56.830 58.200 -0.781 0.000 0.815 244 S CB 0.333 63.308 63.200 -0.375 0.000 1.119 244 S HN -0.118 nan 8.310 nan 0.000 0.470 245 I N 1.597 121.759 120.570 -0.680 0.000 2.113 245 I HA -0.002 4.168 4.170 -0.001 0.000 0.238 245 I C -0.478 175.549 176.117 -0.150 0.000 1.070 245 I CA 1.077 62.204 61.300 -0.288 0.000 1.332 245 I CB -2.756 35.142 38.000 -0.170 0.000 1.044 245 I HN 0.577 nan 8.210 nan 0.000 0.402 246 P HA -0.083 nan 4.420 nan 0.000 0.217 246 P C 1.611 178.866 177.300 -0.076 0.000 1.150 246 P CA 1.890 64.941 63.100 -0.083 0.000 0.832 246 P CB -0.009 31.649 31.700 -0.070 0.000 0.787 247 A N 1.414 124.178 122.820 -0.093 0.000 1.902 247 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 247 A C 2.497 180.051 177.584 -0.049 0.000 1.181 247 A CA 1.847 53.846 52.037 -0.064 0.000 0.623 247 A CB -1.293 17.673 19.000 -0.058 0.000 0.818 247 A HN 0.146 nan 8.150 nan 0.000 0.443 248 R N 0.134 120.611 120.500 -0.038 0.000 2.096 248 R HA -0.156 4.183 4.340 -0.001 0.000 0.235 248 R C 1.540 177.817 176.300 -0.038 0.000 1.127 248 R CA 1.876 57.978 56.100 0.003 0.000 0.968 248 R CB -0.494 29.845 30.300 0.065 0.000 0.861 248 R HN 0.644 nan 8.270 nan 0.000 0.440 249 E N 0.928 121.098 120.200 -0.051 0.000 2.107 249 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 249 E C 2.126 178.658 176.600 -0.114 0.000 0.982 249 E CA 1.610 57.966 56.400 -0.073 0.000 0.809 249 E CB 0.039 29.716 29.700 -0.039 0.000 0.756 249 E HN 0.589 nan 8.360 nan 0.000 0.459 250 S N 1.190 116.836 115.700 -0.090 0.000 2.406 250 S HA -0.124 4.345 4.470 -0.001 0.000 0.228 250 S C 1.522 176.036 174.600 -0.144 0.000 1.020 250 S CA 0.849 58.992 58.200 -0.095 0.000 0.965 250 S CB -0.106 63.058 63.200 -0.060 0.000 0.798 250 S HN 0.039 nan 8.310 nan 0.000 0.488 251 D N 2.738 123.055 120.400 -0.140 0.000 2.106 251 D HA -0.028 4.611 4.640 -0.001 0.000 0.191 251 D C 2.259 178.370 176.300 -0.316 0.000 0.997 251 D CA 1.729 55.630 54.000 -0.166 0.000 0.834 251 D CB -0.696 40.049 40.800 -0.092 0.000 0.956 251 D HN 0.538 nan 8.370 nan 0.000 0.448 252 A N -0.037 122.523 122.820 -0.433 0.000 1.930 252 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 252 A C 2.358 179.454 177.584 -0.813 0.000 1.175 252 A CA 2.012 53.486 52.037 -0.938 0.000 0.627 252 A CB -0.826 17.547 19.000 -1.044 0.000 0.815 252 A HN 0.221 nan 8.150 nan 0.000 0.443 253 T N -0.069 114.188 114.554 -0.495 0.000 2.746 253 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 253 T C 1.955 176.525 174.700 -0.218 0.000 1.039 253 T CA 1.711 63.594 62.100 -0.361 0.000 1.142 253 T CB -0.170 68.639 68.868 -0.099 0.000 0.866 253 T HN 0.503 nan 8.240 nan 0.000 0.444 254 K N 0.382 120.658 120.400 -0.206 0.000 2.057 254 K HA 0.037 4.356 4.320 -0.001 0.000 0.207 254 K C 2.231 178.720 176.600 -0.185 0.000 1.049 254 K CA 1.094 57.293 56.287 -0.146 0.000 0.931 254 K CB -0.256 32.148 32.500 -0.159 0.000 0.714 254 K HN 0.347 nan 8.250 nan 0.000 0.440 255 I N 0.609 120.973 120.570 -0.344 0.000 2.252 255 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 255 I C 2.415 178.433 176.117 -0.165 0.000 1.102 255 I CA 1.125 62.208 61.300 -0.362 0.000 1.385 255 I CB -0.142 37.572 38.000 -0.477 0.000 1.064 255 I HN 0.205 nan 8.210 nan 0.000 0.414 256 M N 0.205 119.654 119.600 -0.251 0.000 2.132 256 M HA -0.195 4.284 4.480 -0.001 0.000 0.263 256 M C 1.918 178.283 176.300 0.109 0.000 1.065 256 M CA 1.978 57.187 55.300 -0.151 0.000 1.122 256 M CB -0.621 31.796 32.600 -0.305 0.000 1.365 256 M HN 0.281 nan 8.290 nan 0.000 0.411 257 N N -0.675 118.147 118.700 0.202 0.000 2.166 257 N HA -0.217 4.522 4.740 -0.001 0.000 0.186 257 N C 1.675 177.324 175.510 0.232 0.000 1.019 257 N CA 1.091 54.322 53.050 0.303 0.000 0.856 257 N CB -0.130 38.493 38.487 0.228 0.000 0.993 257 N HN 0.290 nan 8.380 nan 0.000 0.426 258 Y N 1.320 121.637 120.300 0.029 0.000 2.163 258 Y HA -0.007 4.542 4.550 -0.001 0.000 0.288 258 Y C 2.353 178.262 175.900 0.013 0.000 1.136 258 Y CA 1.578 59.689 58.100 0.018 0.000 1.147 258 Y CB -0.743 37.705 38.460 -0.020 0.000 0.987 258 Y HN -0.070 nan 8.280 nan 0.000 0.509 259 G N -0.699 108.054 108.800 -0.078 0.000 2.432 259 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.219 259 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.219 259 G C 1.330 176.088 174.900 -0.237 0.000 1.135 259 G CA 0.908 45.862 45.100 -0.243 0.000 0.767 259 G HN 0.424 nan 8.290 nan 0.000 0.550 260 F N 1.146 121.087 119.950 -0.015 0.000 2.512 260 F HA 0.312 4.839 4.527 -0.001 0.000 0.296 260 F C 2.694 178.472 175.800 -0.037 0.000 1.110 260 F CA 0.287 58.286 58.000 -0.002 0.000 1.446 260 F CB 0.023 39.052 39.000 0.050 0.000 1.092 260 F HN 0.224 nan 8.300 nan 0.000 0.554 261 A N -0.675 122.201 122.820 0.094 0.000 2.178 261 A HA 0.175 4.495 4.320 -0.001 0.000 0.211 261 A C 1.110 178.651 177.584 -0.070 0.000 1.157 261 A CA 0.080 52.131 52.037 0.023 0.000 0.780 261 A CB -0.487 18.535 19.000 0.038 0.000 0.828 261 A HN 0.087 nan 8.150 nan 0.000 0.476 262 L N 0.000 121.118 121.223 -0.175 0.000 2.949 262 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 262 L CA 0.000 54.717 54.840 -0.204 0.000 0.813 262 L CB 0.000 41.885 42.059 -0.290 0.000 0.961 262 L HN 0.000 nan 8.230 nan 0.000 0.502