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 2q9b_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGFFDRLKAG LAKTRERLLK AIPWGGNLEE VLEELEMALL AADVGLSATE DATA SEQUENCE EILQEVRASG XXXLKEAVKE KLVGMLEPDX XXXXXXXXXX XXXKPKPVEP DATA SEQUENCE KGRVVLVVGV NGVGKTTTIA KLGRYYQNLG KKVMFCAGDT FRAAGGTQLS DATA SEQUENCE EWGKRLSIPV IQGPEGTDPA ALAYDAVQAM KARGYDLLFV DTAGRLHTKH DATA SEQUENCE NLMEELKKVK RAIAKADPEE PKEVWLVLDA VTGQNGLEQA KKFHEAVGLT DATA SEQUENCE GVIVTKLDGT AKGGVLIPIV RTLKVPIKFV GVGEGPDDLQ PFDPEAFVEA DATA SEQUENCE LLED 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.410 176.300 0.183 0.000 1.140 1 M CA 0.000 55.411 55.300 0.185 0.000 0.988 1 M CB 0.000 32.661 32.600 0.102 0.000 1.302 2 G N 2.203 111.129 108.800 0.209 0.000 2.863 2 G HA2 -0.324 3.636 3.960 0.000 0.000 0.217 2 G HA3 -0.324 3.636 3.960 0.000 0.000 0.217 2 G C 0.704 175.777 174.900 0.289 0.000 1.315 2 G CA 2.121 47.354 45.100 0.223 0.000 0.796 2 G HN 0.680 nan 8.290 nan 0.000 0.669 3 F N -1.004 118.994 119.950 0.080 0.000 2.754 3 F HA 0.475 5.002 4.527 0.000 0.000 0.297 3 F C 1.907 177.813 175.800 0.177 0.000 1.122 3 F CA -0.885 57.170 58.000 0.092 0.000 1.400 3 F CB -0.739 38.295 39.000 0.057 0.000 1.117 3 F HN 0.191 nan 8.300 nan 0.000 0.587 4 F N 1.460 121.081 119.950 -0.549 0.000 2.269 4 F HA -0.203 4.324 4.527 -0.000 0.000 0.301 4 F C 1.774 177.395 175.800 -0.299 0.000 1.082 4 F CA 0.697 58.343 58.000 -0.591 0.000 1.360 4 F CB 0.018 38.816 39.000 -0.337 0.000 1.041 4 F HN -0.016 nan 8.300 nan 0.000 0.512 5 D N 0.460 120.843 120.400 -0.029 0.000 2.088 5 D HA -0.228 4.412 4.640 0.000 0.000 0.191 5 D C 2.146 178.398 176.300 -0.080 0.000 0.992 5 D CA 1.770 55.727 54.000 -0.071 0.000 0.831 5 D CB -0.502 40.293 40.800 -0.007 0.000 0.973 5 D HN 0.389 nan 8.370 nan 0.000 0.447 6 R N 0.324 120.808 120.500 -0.027 0.000 2.152 6 R HA -0.047 4.293 4.340 0.000 0.000 0.232 6 R C 2.142 178.423 176.300 -0.033 0.000 1.117 6 R CA 0.723 56.818 56.100 -0.009 0.000 0.981 6 R CB -0.557 29.770 30.300 0.046 0.000 0.870 6 R HN 0.156 nan 8.270 nan 0.000 0.451 7 L N 1.424 122.600 121.223 -0.079 0.000 2.044 7 L HA -0.027 4.313 4.340 0.000 0.000 0.205 7 L C 1.798 178.589 176.870 -0.132 0.000 1.075 7 L CA 1.742 56.538 54.840 -0.074 0.000 0.747 7 L CB -0.258 41.743 42.059 -0.097 0.000 0.903 7 L HN -0.009 nan 8.230 nan 0.000 0.435 8 K N 0.031 120.287 120.400 -0.240 0.000 2.057 8 K HA -0.067 4.253 4.320 0.000 0.000 0.207 8 K C 2.074 178.569 176.600 -0.176 0.000 1.049 8 K CA 1.410 57.521 56.287 -0.293 0.000 0.931 8 K CB -0.821 31.448 32.500 -0.385 0.000 0.714 8 K HN 0.440 nan 8.250 nan 0.000 0.440 9 A N 1.222 123.966 122.820 -0.128 0.000 1.933 9 A HA -0.067 4.253 4.320 0.000 0.000 0.218 9 A C 2.497 180.048 177.584 -0.055 0.000 1.175 9 A CA 1.949 53.938 52.037 -0.079 0.000 0.628 9 A CB -1.017 17.952 19.000 -0.053 0.000 0.814 9 A HN 0.400 nan 8.150 nan 0.000 0.444 10 G N -0.566 108.208 108.800 -0.044 0.000 2.422 10 G HA2 -0.042 3.918 3.960 0.000 0.000 0.218 10 G HA3 -0.042 3.918 3.960 0.000 0.000 0.218 10 G C 1.287 176.172 174.900 -0.025 0.000 1.140 10 G CA 0.918 46.011 45.100 -0.012 0.000 0.775 10 G HN 0.452 nan 8.290 nan 0.000 0.545 11 L N 0.552 121.728 121.223 -0.078 0.000 2.628 11 L HA 0.328 4.668 4.340 0.000 0.000 0.229 11 L C 2.857 179.674 176.870 -0.090 0.000 1.137 11 L CA 0.136 54.914 54.840 -0.103 0.000 0.909 11 L CB 0.207 42.135 42.059 -0.218 0.000 1.137 11 L HN 0.233 nan 8.230 nan 0.000 0.470 12 A N 0.977 123.750 122.820 -0.078 0.000 1.851 12 A HA -0.278 4.042 4.320 0.000 0.000 0.216 12 A C 2.347 179.904 177.584 -0.044 0.000 1.195 12 A CA 2.115 54.112 52.037 -0.067 0.000 0.622 12 A CB -0.371 18.593 19.000 -0.060 0.000 0.831 12 A HN 0.351 nan 8.150 nan 0.000 0.444 13 K N -1.233 119.149 120.400 -0.029 0.000 2.152 13 K HA -0.148 4.172 4.320 0.000 0.000 0.206 13 K C 1.935 178.529 176.600 -0.010 0.000 1.048 13 K CA 1.855 58.133 56.287 -0.015 0.000 0.933 13 K CB -0.267 32.229 32.500 -0.006 0.000 0.721 13 K HN 0.491 nan 8.250 nan 0.000 0.447 14 T N 0.106 114.652 114.554 -0.013 0.000 2.857 14 T HA -0.048 4.302 4.350 0.000 0.000 0.266 14 T C 1.772 176.465 174.700 -0.012 0.000 1.048 14 T CA 0.819 62.917 62.100 -0.004 0.000 1.139 14 T CB -0.069 68.799 68.868 -0.000 0.000 0.874 14 T HN 0.277 nan 8.240 nan 0.000 0.455 15 R N 1.081 121.560 120.500 -0.034 0.000 2.066 15 R HA -0.110 4.230 4.340 0.000 0.000 0.232 15 R C 2.592 178.884 176.300 -0.015 0.000 1.131 15 R CA 1.713 57.794 56.100 -0.031 0.000 0.955 15 R CB -0.084 30.178 30.300 -0.062 0.000 0.851 15 R HN 0.646 nan 8.270 nan 0.000 0.432 16 E N -0.042 120.146 120.200 -0.020 0.000 2.160 16 E HA -0.251 4.099 4.350 0.000 0.000 0.195 16 E C 1.969 178.564 176.600 -0.007 0.000 0.991 16 E CA 1.108 57.499 56.400 -0.015 0.000 0.810 16 E CB -0.232 29.457 29.700 -0.019 0.000 0.742 16 E HN 0.261 nan 8.360 nan 0.000 0.466 17 R N -0.042 120.456 120.500 -0.004 0.000 2.070 17 R HA -0.007 4.333 4.340 0.000 0.000 0.233 17 R C 1.970 178.269 176.300 -0.001 0.000 1.137 17 R CA 2.010 58.109 56.100 -0.001 0.000 0.945 17 R CB -0.019 30.282 30.300 0.003 0.000 0.845 17 R HN 0.277 nan 8.270 nan 0.000 0.430 18 L N -2.389 118.837 121.223 0.005 0.000 2.718 18 L HA 0.111 4.451 4.340 0.000 0.000 0.247 18 L C 1.711 178.590 176.870 0.015 0.000 1.028 18 L CA -0.134 54.707 54.840 0.002 0.000 1.031 18 L CB -0.119 41.940 42.059 -0.001 0.000 1.910 18 L HN 0.019 nan 8.230 nan 0.000 0.526 19 L N 1.165 122.412 121.223 0.040 0.000 2.034 19 L HA -0.313 4.027 4.340 0.000 0.000 0.217 19 L C 2.555 179.496 176.870 0.119 0.000 1.077 19 L CA 2.071 56.966 54.840 0.092 0.000 0.769 19 L CB -0.484 41.624 42.059 0.081 0.000 0.890 19 L HN 0.293 nan 8.230 nan 0.000 0.435 20 K N 0.190 120.628 120.400 0.063 0.000 2.148 20 K HA -0.103 4.217 4.320 0.000 0.000 0.204 20 K C 1.797 178.429 176.600 0.053 0.000 1.050 20 K CA 1.132 57.454 56.287 0.058 0.000 0.942 20 K CB -0.023 32.485 32.500 0.013 0.000 0.724 20 K HN 0.278 nan 8.250 nan 0.000 0.446 21 A N 0.764 123.596 122.820 0.020 0.000 2.238 21 A HA 0.178 4.498 4.320 0.000 0.000 0.208 21 A C 0.491 178.046 177.584 -0.047 0.000 1.177 21 A CA -0.157 51.875 52.037 -0.009 0.000 0.804 21 A CB -0.345 18.642 19.000 -0.022 0.000 0.823 21 A HN 0.251 nan 8.150 nan 0.000 0.482 22 I N 1.413 121.942 120.570 -0.068 0.000 2.494 22 I HA 0.076 4.247 4.170 0.000 0.000 0.289 22 I C -2.064 173.860 176.117 -0.322 0.000 1.106 22 I CA -1.555 59.572 61.300 -0.287 0.000 1.369 22 I CB 1.075 38.771 38.000 -0.506 0.000 1.410 22 I HN 0.044 nan 8.210 nan 0.000 0.523 23 P HA -0.059 nan 4.420 nan 0.000 0.237 23 P C -0.854 176.367 177.300 -0.131 0.000 1.701 23 P CA -0.239 62.780 63.100 -0.135 0.000 0.955 23 P CB -0.437 31.201 31.700 -0.104 0.000 1.937 24 W N 1.898 123.193 121.300 -0.009 0.000 2.603 24 W HA 0.166 4.826 4.660 0.000 0.000 0.349 24 W C 1.313 177.828 176.519 -0.005 0.000 1.291 24 W CA 1.398 58.739 57.345 -0.006 0.000 1.277 24 W CB -0.375 29.080 29.460 -0.008 0.000 1.292 24 W HN 0.467 nan 8.180 nan 0.000 0.578 25 G N 2.269 111.196 108.800 0.211 0.000 2.871 25 G HA2 0.162 4.122 3.960 0.000 0.000 0.262 25 G HA3 0.162 4.122 3.960 0.000 0.000 0.262 25 G C 0.037 174.968 174.900 0.053 0.000 1.126 25 G CA -0.504 44.673 45.100 0.128 0.000 1.130 25 G HN 1.077 nan 8.290 nan 0.000 0.549 26 G N 0.119 108.926 108.800 0.011 0.000 3.418 26 G HA2 0.586 4.546 3.960 0.000 0.000 0.179 26 G HA3 0.586 4.546 3.960 0.000 0.000 0.179 26 G C 0.218 175.107 174.900 -0.018 0.000 1.212 26 G CA 0.363 45.455 45.100 -0.014 0.000 0.935 26 G HN 0.784 nan 8.290 nan 0.000 0.716 27 N N -0.523 118.155 118.700 -0.037 0.000 2.347 27 N HA 0.341 5.081 4.740 0.000 0.000 0.253 27 N C -0.024 175.469 175.510 -0.029 0.000 1.274 27 N CA -0.502 52.530 53.050 -0.030 0.000 0.941 27 N CB 0.825 39.290 38.487 -0.036 0.000 1.200 27 N HN 0.357 nan 8.380 nan 0.000 0.514 28 L N 1.425 122.635 121.223 -0.021 0.000 2.331 28 L HA 0.191 4.531 4.340 0.000 0.000 0.278 28 L C 0.256 177.112 176.870 -0.024 0.000 1.106 28 L CA -0.256 54.575 54.840 -0.017 0.000 0.824 28 L CB -0.037 42.016 42.059 -0.010 0.000 1.142 28 L HN 0.868 nan 8.230 nan 0.000 0.443 29 E N 3.161 123.348 120.200 -0.023 0.000 3.657 29 E HA -0.402 3.948 4.350 0.000 0.000 0.292 29 E C 0.666 177.233 176.600 -0.055 0.000 1.536 29 E CA 1.167 57.547 56.400 -0.033 0.000 2.225 29 E CB -0.453 29.232 29.700 -0.025 0.000 1.996 29 E HN 0.916 nan 8.360 nan 0.000 0.444 30 E N -2.606 117.558 120.200 -0.060 0.000 5.150 30 E HA -0.349 4.001 4.350 0.000 0.000 0.167 30 E C 1.176 177.705 176.600 -0.119 0.000 1.196 30 E CA 1.671 58.026 56.400 -0.075 0.000 2.189 30 E CB -1.246 28.416 29.700 -0.063 0.000 1.820 30 E HN 0.348 nan 8.360 nan 0.000 0.420 31 V N 1.398 121.224 119.914 -0.145 0.000 2.283 31 V HA -0.175 3.945 4.120 0.000 0.000 0.243 31 V C 2.225 178.158 176.094 -0.269 0.000 1.039 31 V CA 2.226 64.372 62.300 -0.256 0.000 1.016 31 V CB -0.299 31.370 31.823 -0.256 0.000 0.650 31 V HN 0.344 nan 8.190 nan 0.000 0.449 32 L N 0.392 121.521 121.223 -0.156 0.000 2.012 32 L HA -0.190 4.150 4.340 0.000 0.000 0.210 32 L C 2.863 179.682 176.870 -0.084 0.000 1.073 32 L CA 2.358 57.142 54.840 -0.095 0.000 0.748 32 L CB -0.942 41.096 42.059 -0.036 0.000 0.891 32 L HN 0.502 nan 8.230 nan 0.000 0.431 33 E N 0.907 121.059 120.200 -0.079 0.000 2.070 33 E HA -0.272 4.078 4.350 0.000 0.000 0.197 33 E C 1.876 178.433 176.600 -0.073 0.000 1.004 33 E CA 1.811 58.175 56.400 -0.061 0.000 0.805 33 E CB -0.034 29.633 29.700 -0.055 0.000 0.744 33 E HN 0.566 nan 8.360 nan 0.000 0.451 34 E N 0.168 120.300 120.200 -0.114 0.000 2.150 34 E HA -0.175 4.175 4.350 0.000 0.000 0.193 34 E C 2.210 178.748 176.600 -0.102 0.000 0.985 34 E CA 0.620 56.949 56.400 -0.117 0.000 0.814 34 E CB -0.133 29.463 29.700 -0.172 0.000 0.752 34 E HN 0.156 nan 8.360 nan 0.000 0.466 35 L N 1.791 122.939 121.223 -0.125 0.000 2.017 35 L HA -0.194 4.146 4.340 0.000 0.000 0.208 35 L C 1.903 178.777 176.870 0.008 0.000 1.073 35 L CA 1.818 56.631 54.840 -0.045 0.000 0.745 35 L CB -0.287 41.761 42.059 -0.018 0.000 0.894 35 L HN 0.029 nan 8.230 nan 0.000 0.432 36 E N -1.031 119.166 120.200 -0.005 0.000 2.033 36 E HA -0.279 4.071 4.350 0.000 0.000 0.199 36 E C 2.112 178.718 176.600 0.009 0.000 1.011 36 E CA 1.909 58.315 56.400 0.009 0.000 0.815 36 E CB -0.271 29.429 29.700 0.000 0.000 0.755 36 E HN 0.404 nan 8.360 nan 0.000 0.451 37 M N 0.294 119.891 119.600 -0.005 0.000 2.149 37 M HA -0.116 4.364 4.480 0.000 0.000 0.261 37 M C 2.451 178.756 176.300 0.008 0.000 1.064 37 M CA 1.417 56.716 55.300 -0.002 0.000 1.102 37 M CB -1.251 31.342 32.600 -0.012 0.000 1.369 37 M HN 0.129 nan 8.290 nan 0.000 0.408 38 A N 0.607 123.432 122.820 0.010 0.000 1.902 38 A HA -0.081 4.239 4.320 0.000 0.000 0.217 38 A C 2.378 179.989 177.584 0.045 0.000 1.181 38 A CA 1.241 53.295 52.037 0.027 0.000 0.623 38 A CB -0.845 18.177 19.000 0.037 0.000 0.818 38 A HN 0.479 nan 8.150 nan 0.000 0.443 39 L N -0.668 120.587 121.223 0.053 0.000 2.056 39 L HA -0.135 4.205 4.340 0.000 0.000 0.207 39 L C 2.553 179.452 176.870 0.047 0.000 1.078 39 L CA 0.892 55.769 54.840 0.062 0.000 0.749 39 L CB -0.590 41.509 42.059 0.067 0.000 0.901 39 L HN 0.353 nan 8.230 nan 0.000 0.433 40 L N -0.085 121.159 121.223 0.035 0.000 2.046 40 L HA -0.195 4.145 4.340 0.000 0.000 0.208 40 L C 2.762 179.649 176.870 0.028 0.000 1.077 40 L CA 1.292 56.149 54.840 0.029 0.000 0.747 40 L CB -0.722 41.349 42.059 0.020 0.000 0.896 40 L HN 0.264 nan 8.230 nan 0.000 0.432 41 A N -0.354 122.481 122.820 0.026 0.000 2.119 41 A HA 0.088 4.408 4.320 0.000 0.000 0.217 41 A C 2.208 179.810 177.584 0.030 0.000 1.153 41 A CA 1.155 53.206 52.037 0.023 0.000 0.692 41 A CB -0.377 18.634 19.000 0.017 0.000 0.799 41 A HN 0.376 nan 8.150 nan 0.000 0.458 42 A N -1.411 121.433 122.820 0.040 0.000 2.251 42 A HA 0.345 4.665 4.320 0.000 0.000 0.209 42 A C 0.658 178.275 177.584 0.055 0.000 1.187 42 A CA 0.834 52.902 52.037 0.051 0.000 0.823 42 A CB -0.278 18.761 19.000 0.064 0.000 0.846 42 A HN 0.387 nan 8.150 nan 0.000 0.486 43 D N -2.554 117.873 120.400 0.044 0.000 2.981 43 D HA -0.138 4.502 4.640 0.000 0.000 0.223 43 D C 0.684 177.010 176.300 0.042 0.000 1.151 43 D CA 0.951 54.974 54.000 0.039 0.000 0.827 43 D CB -1.616 39.206 40.800 0.037 0.000 1.101 43 D HN 0.186 nan 8.370 nan 0.000 0.426 44 V N -0.583 119.361 119.914 0.050 0.000 2.970 44 V HA 0.209 4.329 4.120 0.000 0.000 0.260 44 V C 1.617 177.733 176.094 0.036 0.000 1.100 44 V CA 1.267 63.597 62.300 0.051 0.000 1.122 44 V CB -0.684 31.177 31.823 0.064 0.000 0.721 44 V HN 0.749 nan 8.190 nan 0.000 0.483 45 G N -0.435 108.384 108.800 0.032 0.000 2.722 45 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 45 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 45 G C -0.070 174.845 174.900 0.025 0.000 1.282 45 G CA -0.134 44.981 45.100 0.025 0.000 0.817 45 G HN 0.158 nan 8.290 nan 0.000 0.605 46 L N 1.643 122.878 121.223 0.021 0.000 1.994 46 L HA 0.003 4.343 4.340 0.000 0.000 0.208 46 L C 2.912 179.794 176.870 0.020 0.000 1.071 46 L CA 3.312 58.163 54.840 0.020 0.000 0.745 46 L CB -0.779 41.289 42.059 0.016 0.000 0.892 46 L HN 0.808 nan 8.230 nan 0.000 0.431 47 S N -0.175 115.536 115.700 0.019 0.000 2.353 47 S HA -0.204 4.266 4.470 0.000 0.000 0.222 47 S C 2.077 176.690 174.600 0.022 0.000 1.035 47 S CA 1.299 59.511 58.200 0.019 0.000 1.025 47 S CB -0.786 62.425 63.200 0.017 0.000 0.902 47 S HN 0.664 nan 8.310 nan 0.000 0.440 48 A N 1.203 124.038 122.820 0.024 0.000 1.933 48 A HA -0.105 4.215 4.320 0.000 0.000 0.218 48 A C 2.330 179.935 177.584 0.035 0.000 1.175 48 A CA 2.020 54.074 52.037 0.029 0.000 0.628 48 A CB -1.329 17.689 19.000 0.030 0.000 0.814 48 A HN 0.488 nan 8.150 nan 0.000 0.444 49 T N 0.134 114.709 114.554 0.035 0.000 2.674 49 T HA -0.160 4.190 4.350 0.000 0.000 0.265 49 T C 1.764 176.485 174.700 0.035 0.000 1.039 49 T CA 1.740 63.863 62.100 0.039 0.000 1.150 49 T CB -0.308 68.581 68.868 0.035 0.000 0.864 49 T HN 0.666 nan 8.240 nan 0.000 0.427 50 E N 0.624 120.841 120.200 0.027 0.000 2.110 50 E HA -0.170 4.180 4.350 0.000 0.000 0.193 50 E C 2.289 178.905 176.600 0.026 0.000 0.988 50 E CA 1.039 57.453 56.400 0.024 0.000 0.804 50 E CB -0.091 29.620 29.700 0.019 0.000 0.745 50 E HN 0.607 nan 8.360 nan 0.000 0.458 51 E N 1.181 121.397 120.200 0.027 0.000 2.023 51 E HA -0.215 4.135 4.350 0.000 0.000 0.196 51 E C 2.128 178.747 176.600 0.033 0.000 1.003 51 E CA 1.150 57.566 56.400 0.027 0.000 0.809 51 E CB -0.125 29.591 29.700 0.026 0.000 0.755 51 E HN 0.176 nan 8.360 nan 0.000 0.449 52 I N 1.036 121.629 120.570 0.040 0.000 2.185 52 I HA -0.331 3.839 4.170 0.000 0.000 0.246 52 I C 2.420 178.568 176.117 0.052 0.000 1.088 52 I CA 0.846 62.176 61.300 0.050 0.000 1.347 52 I CB -0.311 37.727 38.000 0.062 0.000 1.041 52 I HN 0.349 nan 8.210 nan 0.000 0.415 53 L N 0.036 121.286 121.223 0.045 0.000 1.988 53 L HA -0.226 4.114 4.340 0.000 0.000 0.207 53 L C 2.617 179.508 176.870 0.034 0.000 1.071 53 L CA 1.787 56.652 54.840 0.040 0.000 0.744 53 L CB -1.416 40.661 42.059 0.030 0.000 0.893 53 L HN 0.412 nan 8.230 nan 0.000 0.433 54 Q N 0.618 120.435 119.800 0.028 0.000 2.029 54 Q HA -0.303 4.037 4.340 0.000 0.000 0.209 54 Q C 1.959 177.975 176.000 0.027 0.000 0.999 54 Q CA 2.601 58.418 55.803 0.024 0.000 0.857 54 Q CB -0.143 28.608 28.738 0.021 0.000 0.926 54 Q HN 0.509 nan 8.270 nan 0.000 0.415 55 E N -0.319 119.899 120.200 0.030 0.000 2.026 55 E HA -0.176 4.174 4.350 0.000 0.000 0.206 55 E C 2.022 178.642 176.600 0.035 0.000 1.028 55 E CA 2.518 58.936 56.400 0.030 0.000 0.845 55 E CB -0.610 29.109 29.700 0.033 0.000 0.772 55 E HN 0.222 nan 8.360 nan 0.000 0.462 56 V N 1.172 121.113 119.914 0.045 0.000 2.407 56 V HA -0.228 3.892 4.120 0.000 0.000 0.248 56 V C 2.500 178.621 176.094 0.046 0.000 1.055 56 V CA 2.175 64.506 62.300 0.053 0.000 1.049 56 V CB -0.681 31.189 31.823 0.078 0.000 0.662 56 V HN 0.291 nan 8.190 nan 0.000 0.455 57 R N 0.399 120.921 120.500 0.038 0.000 2.200 57 R HA -0.069 4.271 4.340 0.000 0.000 0.234 57 R C 1.634 177.949 176.300 0.025 0.000 1.127 57 R CA 1.276 57.393 56.100 0.029 0.000 0.989 57 R CB -0.370 29.943 30.300 0.022 0.000 0.869 57 R HN 0.517 nan 8.270 nan 0.000 0.459 58 A N 0.557 123.392 122.820 0.025 0.000 2.640 58 A HA 0.266 4.586 4.320 0.000 0.000 0.282 58 A C -0.113 177.484 177.584 0.022 0.000 1.357 58 A CA -0.130 51.919 52.037 0.021 0.000 0.946 58 A CB 0.283 19.295 19.000 0.019 0.000 1.065 58 A HN 0.029 nan 8.150 nan 0.000 0.541 59 S N -1.719 113.997 115.700 0.027 0.000 2.811 59 S HA 0.766 5.236 4.470 0.000 0.000 0.311 59 S C 0.573 175.190 174.600 0.028 0.000 1.152 59 S CA -0.161 58.056 58.200 0.028 0.000 0.864 59 S CB 1.296 64.516 63.200 0.034 0.000 1.226 59 S HN 0.635 nan 8.310 nan 0.000 0.541 65 K N 0.741 121.193 120.400 0.088 0.000 2.103 65 K HA -0.189 4.131 4.320 0.000 0.000 0.207 65 K C 1.755 178.175 176.600 -0.300 0.000 1.048 65 K CA 1.718 57.738 56.287 -0.445 0.000 0.930 65 K CB 0.322 32.447 32.500 -0.624 0.000 0.716 65 K HN 0.142 nan 8.250 nan 0.000 0.444 66 E N 0.322 120.442 120.200 -0.133 0.000 2.072 66 E HA -0.130 4.220 4.350 0.000 0.000 0.191 66 E C 1.812 178.379 176.600 -0.055 0.000 0.985 66 E CA 1.219 57.564 56.400 -0.091 0.000 0.801 66 E CB -0.182 29.490 29.700 -0.047 0.000 0.750 66 E HN 0.385 nan 8.360 nan 0.000 0.452 67 A N 0.459 123.270 122.820 -0.015 0.000 1.933 67 A HA -0.141 4.179 4.320 0.000 0.000 0.218 67 A C 2.562 180.157 177.584 0.019 0.000 1.175 67 A CA 1.609 53.655 52.037 0.015 0.000 0.628 67 A CB -0.527 18.501 19.000 0.046 0.000 0.814 67 A HN 0.164 nan 8.150 nan 0.000 0.444 68 V N -0.020 119.901 119.914 0.012 0.000 2.283 68 V HA -0.218 3.902 4.120 0.000 0.000 0.243 68 V C 2.468 178.550 176.094 -0.020 0.000 1.039 68 V CA 2.177 64.497 62.300 0.034 0.000 1.016 68 V CB -0.694 31.187 31.823 0.097 0.000 0.650 68 V HN 0.665 nan 8.190 nan 0.000 0.449 69 K N 0.285 120.621 120.400 -0.106 0.000 2.034 69 K HA -0.320 4.000 4.320 0.000 0.000 0.214 69 K C 2.244 178.825 176.600 -0.032 0.000 1.051 69 K CA 2.424 58.658 56.287 -0.089 0.000 0.931 69 K CB -0.267 32.149 32.500 -0.140 0.000 0.715 69 K HN 0.548 nan 8.250 nan 0.000 0.446 70 E N 0.188 120.370 120.200 -0.031 0.000 2.130 70 E HA -0.273 4.077 4.350 0.000 0.000 0.196 70 E C 1.862 178.466 176.600 0.007 0.000 0.998 70 E CA 1.665 58.058 56.400 -0.012 0.000 0.806 70 E CB 0.030 29.724 29.700 -0.009 0.000 0.738 70 E HN 0.095 nan 8.360 nan 0.000 0.459 71 K N 0.375 120.785 120.400 0.017 0.000 2.186 71 K HA -0.001 4.319 4.320 0.000 0.000 0.202 71 K C 1.987 178.612 176.600 0.041 0.000 1.052 71 K CA 0.740 57.045 56.287 0.030 0.000 0.965 71 K CB -0.202 32.322 32.500 0.039 0.000 0.746 71 K HN 0.155 nan 8.250 nan 0.000 0.457 72 L N -0.073 121.179 121.223 0.048 0.000 2.017 72 L HA -0.160 4.180 4.340 0.000 0.000 0.208 72 L C 2.198 179.114 176.870 0.076 0.000 1.073 72 L CA 1.029 55.913 54.840 0.073 0.000 0.745 72 L CB -0.522 41.591 42.059 0.090 0.000 0.894 72 L HN -0.006 nan 8.230 nan 0.000 0.432 73 V N 0.355 120.302 119.914 0.056 0.000 2.287 73 V HA -0.258 3.862 4.120 0.000 0.000 0.248 73 V C 2.614 178.731 176.094 0.038 0.000 1.053 73 V CA 2.150 64.478 62.300 0.047 0.000 1.027 73 V CB -1.141 30.691 31.823 0.015 0.000 0.646 73 V HN 0.595 nan 8.190 nan 0.000 0.447 74 G N -1.171 107.646 108.800 0.029 0.000 2.422 74 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 74 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 74 G C 1.554 176.470 174.900 0.027 0.000 1.146 74 G CA 0.895 46.009 45.100 0.023 0.000 0.769 74 G HN 0.467 nan 8.290 nan 0.000 0.547 75 M N -0.022 119.598 119.600 0.033 0.000 2.562 75 M HA 0.263 4.743 4.480 0.000 0.000 0.257 75 M C 1.550 177.864 176.300 0.023 0.000 1.099 75 M CA 0.455 55.772 55.300 0.027 0.000 1.099 75 M CB 0.117 32.736 32.600 0.032 0.000 1.427 75 M HN 0.090 nan 8.290 nan 0.000 0.489 76 L N -0.052 121.198 121.223 0.044 0.000 2.629 76 L HA 0.114 4.454 4.340 0.000 0.000 0.230 76 L C -0.202 176.707 176.870 0.065 0.000 1.151 76 L CA 0.260 55.134 54.840 0.057 0.000 0.924 76 L CB -0.103 42.044 42.059 0.148 0.000 1.137 76 L HN 0.184 nan 8.230 nan 0.000 0.457 77 E N 0.486 120.707 120.200 0.035 0.000 2.244 77 E HA 0.191 4.541 4.350 0.000 0.000 0.260 77 E C -1.762 174.843 176.600 0.009 0.000 0.884 77 E CA -1.576 54.840 56.400 0.026 0.000 0.777 77 E CB 1.958 31.673 29.700 0.025 0.000 1.197 77 E HN -0.128 nan 8.360 nan 0.000 0.416 78 P HA -0.128 nan 4.420 nan 0.000 0.226 78 P C 0.253 177.559 177.300 0.009 0.000 1.153 78 P CA 0.714 63.813 63.100 -0.002 0.000 0.777 78 P CB 0.391 32.084 31.700 -0.012 0.000 0.794 95 P HA 0.154 nan 4.420 nan 0.000 0.281 95 P C -1.335 175.781 177.300 -0.307 0.000 1.252 95 P CA -0.310 62.423 63.100 -0.612 0.000 0.778 95 P CB 0.915 32.040 31.700 -0.958 0.000 0.895 96 K N 4.919 125.200 120.400 -0.199 0.000 2.274 96 K HA 0.326 4.646 4.320 0.000 0.000 0.262 96 K C -2.479 174.099 176.600 -0.037 0.000 0.961 96 K CA -2.097 54.130 56.287 -0.100 0.000 0.833 96 K CB 1.438 33.890 32.500 -0.080 0.000 1.102 96 K HN 0.299 nan 8.250 nan 0.000 0.436 97 P HA -0.034 nan 4.420 nan 0.000 0.265 97 P C 0.104 177.531 177.300 0.211 0.000 1.222 97 P CA -0.329 62.890 63.100 0.198 0.000 0.767 97 P CB 0.738 32.529 31.700 0.152 0.000 0.801 98 V N 3.857 123.897 119.914 0.210 0.000 2.715 98 V HA 0.088 4.208 4.120 0.000 0.000 0.299 98 V C 0.207 176.580 176.094 0.464 0.000 1.054 98 V CA 0.031 62.466 62.300 0.225 0.000 1.077 98 V CB 0.507 32.365 31.823 0.058 0.000 0.972 98 V HN 0.439 nan 8.190 nan 0.000 0.484 99 E N 6.345 126.740 120.200 0.325 0.000 2.158 99 E HA 0.457 4.807 4.350 0.000 0.000 0.271 99 E C -2.398 174.340 176.600 0.230 0.000 0.911 99 E CA -2.027 54.547 56.400 0.290 0.000 0.767 99 E CB 1.474 31.274 29.700 0.167 0.000 1.120 99 E HN 0.626 nan 8.360 nan 0.000 0.405 100 P HA -0.018 nan 4.420 nan 0.000 0.265 100 P C 0.803 178.114 177.300 0.019 0.000 1.187 100 P CA 0.097 63.236 63.100 0.064 0.000 0.766 100 P CB 0.867 32.435 31.700 -0.220 0.000 0.820 101 K N 1.381 121.803 120.400 0.037 0.000 2.147 101 K HA -0.047 4.273 4.320 0.000 0.000 0.205 101 K C 0.982 177.564 176.600 -0.030 0.000 1.049 101 K CA 1.506 57.807 56.287 0.023 0.000 0.936 101 K CB -0.211 32.312 32.500 0.038 0.000 0.722 101 K HN 0.669 nan 8.250 nan 0.000 0.446 102 G N -0.978 107.772 108.800 -0.083 0.000 3.247 102 G HA2 0.248 4.208 3.960 0.000 0.000 0.226 102 G HA3 0.248 4.208 3.960 0.000 0.000 0.226 102 G C -0.067 174.732 174.900 -0.169 0.000 1.220 102 G CA -0.562 44.473 45.100 -0.107 0.000 0.875 102 G HN 0.070 nan 8.290 nan 0.000 0.606 103 R N -1.519 118.882 120.500 -0.165 0.000 2.189 103 R HA 0.242 4.582 4.340 0.000 0.000 0.203 103 R C 0.101 176.240 176.300 -0.269 0.000 1.012 103 R CA 0.318 56.301 56.100 -0.194 0.000 1.015 103 R CB 0.275 30.498 30.300 -0.128 0.000 0.938 103 R HN 0.157 nan 8.270 nan 0.000 0.472 104 V N 1.880 121.642 119.914 -0.254 0.000 2.370 104 V HA 0.258 4.378 4.120 0.000 0.000 0.283 104 V C -0.374 175.502 176.094 -0.364 0.000 1.023 104 V CA -0.691 61.436 62.300 -0.289 0.000 0.857 104 V CB 1.938 33.646 31.823 -0.191 0.000 0.985 104 V HN -0.148 nan 8.190 nan 0.000 0.443 105 V N 6.431 126.043 119.914 -0.505 0.000 2.334 105 V HA 0.381 4.501 4.120 0.000 0.000 0.281 105 V C -0.284 175.622 176.094 -0.312 0.000 1.016 105 V CA -0.533 61.430 62.300 -0.560 0.000 0.832 105 V CB 1.576 32.864 31.823 -0.892 0.000 0.999 105 V HN 0.681 nan 8.190 nan 0.000 0.439 106 L N 7.332 128.422 121.223 -0.221 0.000 2.265 106 L HA 0.537 4.877 4.340 0.000 0.000 0.288 106 L C -0.256 176.578 176.870 -0.059 0.000 1.058 106 L CA 0.372 55.151 54.840 -0.102 0.000 0.809 106 L CB 1.382 43.403 42.059 -0.063 0.000 1.179 106 L HN 0.431 nan 8.230 nan 0.000 0.429 107 V N 6.613 126.516 119.914 -0.019 0.000 2.347 107 V HA 0.544 4.664 4.120 0.000 0.000 0.280 107 V C 0.011 176.081 176.094 -0.039 0.000 1.021 107 V CA -0.350 61.957 62.300 0.012 0.000 0.847 107 V CB 1.351 33.190 31.823 0.026 0.000 0.990 107 V HN 0.675 nan 8.190 nan 0.000 0.444 108 V N 2.488 122.349 119.914 -0.087 0.000 3.113 108 V HA 1.170 5.290 4.120 0.000 0.000 0.316 108 V C 0.079 175.931 176.094 -0.404 0.000 1.125 108 V CA -0.055 62.112 62.300 -0.222 0.000 1.026 108 V CB 1.751 33.435 31.823 -0.231 0.000 1.080 108 V HN 1.330 nan 8.190 nan 0.000 0.444 109 G N 0.050 108.497 108.800 -0.588 0.000 2.352 109 G HA2 0.547 4.507 3.960 0.000 0.000 0.302 109 G HA3 0.547 4.507 3.960 0.000 0.000 0.302 109 G C -0.899 173.917 174.900 -0.140 0.000 1.370 109 G CA -0.048 44.729 45.100 -0.539 0.000 0.918 109 G HN 2.094 nan 8.290 nan 0.000 0.610 110 V N -1.098 118.830 119.914 0.024 0.000 2.953 110 V HA 0.557 4.677 4.120 0.000 0.000 0.304 110 V C 0.798 176.919 176.094 0.044 0.000 1.073 110 V CA -0.779 61.591 62.300 0.117 0.000 1.064 110 V CB 0.880 32.783 31.823 0.133 0.000 1.047 110 V HN 0.798 nan 8.190 nan 0.000 0.478 111 N N 1.406 120.134 118.700 0.047 0.000 2.345 111 N HA 0.356 5.096 4.740 0.000 0.000 0.243 111 N C 1.199 176.722 175.510 0.021 0.000 1.246 111 N CA 0.889 53.957 53.050 0.029 0.000 0.863 111 N CB 0.393 38.900 38.487 0.032 0.000 1.096 111 N HN 1.450 nan 8.380 nan 0.000 0.446 112 G N 0.031 108.841 108.800 0.017 0.000 2.184 112 G HA2 -0.279 3.681 3.960 0.000 0.000 0.264 112 G HA3 -0.279 3.681 3.960 0.000 0.000 0.264 112 G C 0.609 175.514 174.900 0.008 0.000 0.975 112 G CA 0.301 45.410 45.100 0.016 0.000 0.642 112 G HN 0.506 nan 8.290 nan 0.000 0.536 113 V N 0.337 120.250 119.914 -0.001 0.000 3.623 113 V HA 0.496 4.616 4.120 0.000 0.000 0.271 113 V C 1.841 177.920 176.094 -0.024 0.000 1.248 113 V CA 2.131 64.424 62.300 -0.012 0.000 1.156 113 V CB -0.294 31.516 31.823 -0.020 0.000 0.870 113 V HN 2.178 nan 8.190 nan 0.000 0.453 114 G N 0.570 109.356 108.800 -0.023 0.000 2.207 114 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 114 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 114 G C 0.611 175.470 174.900 -0.067 0.000 1.053 114 G CA 0.480 45.558 45.100 -0.037 0.000 0.764 114 G HN 0.469 nan 8.290 nan 0.000 0.495 115 K N -0.698 119.663 120.400 -0.064 0.000 2.031 115 K HA -0.033 4.287 4.320 0.000 0.000 0.205 115 K C 2.612 179.137 176.600 -0.126 0.000 1.049 115 K CA 1.712 57.945 56.287 -0.090 0.000 0.939 115 K CB -0.243 32.213 32.500 -0.074 0.000 0.717 115 K HN 0.332 nan 8.250 nan 0.000 0.438 116 T N 0.854 115.356 114.554 -0.086 0.000 2.708 116 T HA -0.130 4.220 4.350 0.000 0.000 0.266 116 T C 1.983 176.571 174.700 -0.187 0.000 1.037 116 T CA 1.752 63.797 62.100 -0.091 0.000 1.146 116 T CB -0.328 68.566 68.868 0.043 0.000 0.865 116 T HN 0.237 nan 8.240 nan 0.000 0.435 117 T N 1.540 116.003 114.554 -0.152 0.000 2.821 117 T HA -0.084 4.266 4.350 0.000 0.000 0.267 117 T C 2.257 176.741 174.700 -0.360 0.000 1.046 117 T CA 1.429 63.365 62.100 -0.273 0.000 1.139 117 T CB -0.523 68.275 68.868 -0.116 0.000 0.871 117 T HN 0.397 nan 8.240 nan 0.000 0.454 118 T N 1.890 116.279 114.554 -0.274 0.000 2.821 118 T HA 0.059 4.409 4.350 0.000 0.000 0.267 118 T C 1.910 176.372 174.700 -0.397 0.000 1.046 118 T CA 0.808 62.737 62.100 -0.286 0.000 1.139 118 T CB -0.286 68.462 68.868 -0.200 0.000 0.871 118 T HN 0.330 nan 8.240 nan 0.000 0.454 119 I N 1.149 121.450 120.570 -0.449 0.000 2.252 119 I HA -0.135 4.035 4.170 0.000 0.000 0.245 119 I C 2.865 178.587 176.117 -0.658 0.000 1.102 119 I CA 0.919 61.822 61.300 -0.661 0.000 1.385 119 I CB -0.425 37.148 38.000 -0.712 0.000 1.064 119 I HN 0.181 nan 8.210 nan 0.000 0.414 120 A N 1.066 123.534 122.820 -0.586 0.000 1.865 120 A HA -0.249 4.071 4.320 0.000 0.000 0.217 120 A C 2.308 179.697 177.584 -0.325 0.000 1.191 120 A CA 1.803 53.562 52.037 -0.463 0.000 0.623 120 A CB -0.521 17.785 19.000 -1.157 0.000 0.826 120 A HN 0.312 nan 8.150 nan 0.000 0.444 121 K N -0.397 119.763 120.400 -0.399 0.000 2.063 121 K HA -0.090 4.230 4.320 0.000 0.000 0.208 121 K C 1.906 178.376 176.600 -0.216 0.000 1.048 121 K CA 1.491 57.611 56.287 -0.277 0.000 0.928 121 K CB -0.439 31.892 32.500 -0.281 0.000 0.713 121 K HN 0.482 nan 8.250 nan 0.000 0.442 122 L N 0.068 121.088 121.223 -0.338 0.000 2.027 122 L HA -0.124 4.216 4.340 0.000 0.000 0.206 122 L C 2.633 179.504 176.870 0.001 0.000 1.074 122 L CA 1.450 56.115 54.840 -0.292 0.000 0.745 122 L CB -1.004 40.699 42.059 -0.593 0.000 0.898 122 L HN 0.356 nan 8.230 nan 0.000 0.433 123 G N -0.108 108.667 108.800 -0.040 0.000 2.446 123 G HA2 -0.321 3.639 3.960 0.000 0.000 0.217 123 G HA3 -0.321 3.639 3.960 0.000 0.000 0.217 123 G C 1.735 176.750 174.900 0.193 0.000 1.168 123 G CA 0.940 46.205 45.100 0.275 0.000 0.771 123 G HN 0.280 nan 8.290 nan 0.000 0.551 124 R N -0.921 119.640 120.500 0.102 0.000 2.081 124 R HA -0.139 4.201 4.340 0.000 0.000 0.235 124 R C 2.292 178.626 176.300 0.056 0.000 1.131 124 R CA 1.519 57.654 56.100 0.058 0.000 0.960 124 R CB -0.551 29.759 30.300 0.016 0.000 0.856 124 R HN 0.436 nan 8.270 nan 0.000 0.436 125 Y N 0.077 120.327 120.300 -0.083 0.000 2.181 125 Y HA -0.246 4.304 4.550 -0.000 0.000 0.288 125 Y C 1.331 177.138 175.900 -0.155 0.000 1.146 125 Y CA 1.749 59.751 58.100 -0.164 0.000 1.164 125 Y CB -0.266 38.010 38.460 -0.307 0.000 0.982 125 Y HN 0.097 nan 8.280 nan 0.000 0.515 126 Y N -0.205 120.144 120.300 0.082 0.000 2.420 126 Y HA -0.058 4.492 4.550 0.000 0.000 0.292 126 Y C 2.682 178.579 175.900 -0.005 0.000 1.119 126 Y CA 1.345 59.473 58.100 0.047 0.000 1.229 126 Y CB -0.587 38.027 38.460 0.257 0.000 1.026 126 Y HN 0.194 nan 8.280 nan 0.000 0.554 127 Q N 0.209 120.099 119.800 0.149 0.000 2.167 127 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 127 Q C 1.432 177.428 176.000 -0.006 0.000 0.970 127 Q CA 1.134 56.971 55.803 0.058 0.000 0.855 127 Q CB 0.018 28.781 28.738 0.041 0.000 0.911 127 Q HN 0.347 nan 8.270 nan 0.000 0.438 128 N N 0.226 118.899 118.700 -0.046 0.000 2.396 128 N HA -0.057 4.683 4.740 0.000 0.000 0.180 128 N C 0.937 176.386 175.510 -0.103 0.000 1.028 128 N CA 0.726 53.729 53.050 -0.078 0.000 0.893 128 N CB 0.124 38.549 38.487 -0.103 0.000 0.967 128 N HN 0.296 nan 8.380 nan 0.000 0.440 129 L N -0.810 120.342 121.223 -0.118 0.000 2.629 129 L HA 0.230 4.570 4.340 0.000 0.000 0.230 129 L C 1.301 178.155 176.870 -0.028 0.000 1.151 129 L CA 0.117 54.900 54.840 -0.095 0.000 0.924 129 L CB -0.080 41.905 42.059 -0.123 0.000 1.137 129 L HN 0.181 nan 8.230 nan 0.000 0.457 130 G N -0.269 108.515 108.800 -0.025 0.000 2.254 130 G HA2 -0.245 3.715 3.960 0.000 0.000 0.225 130 G HA3 -0.245 3.715 3.960 0.000 0.000 0.225 130 G C 0.444 175.322 174.900 -0.037 0.000 1.003 130 G CA -0.420 44.662 45.100 -0.030 0.000 0.622 130 G HN 0.299 nan 8.290 nan 0.000 0.507 131 K N 1.109 121.505 120.400 -0.005 0.000 2.295 131 K HA 0.352 4.672 4.320 0.000 0.000 0.270 131 K C 0.130 176.682 176.600 -0.079 0.000 1.011 131 K CA 0.032 56.303 56.287 -0.026 0.000 0.953 131 K CB 0.644 33.170 32.500 0.045 0.000 0.956 131 K HN 0.163 nan 8.250 nan 0.000 0.477 132 K N 2.220 122.503 120.400 -0.195 0.000 2.285 132 K HA 0.206 4.526 4.320 0.000 0.000 0.286 132 K C -0.686 175.825 176.600 -0.149 0.000 1.072 132 K CA -0.404 55.648 56.287 -0.391 0.000 0.913 132 K CB 1.065 33.001 32.500 -0.940 0.000 1.067 132 K HN 0.212 nan 8.250 nan 0.000 0.479 133 V N 4.752 124.698 119.914 0.053 0.000 2.581 133 V HA 0.481 4.601 4.120 0.000 0.000 0.303 133 V C -0.177 176.076 176.094 0.266 0.000 1.041 133 V CA -0.861 61.569 62.300 0.217 0.000 0.907 133 V CB 1.658 33.615 31.823 0.223 0.000 0.994 133 V HN 0.796 nan 8.190 nan 0.000 0.442 134 M N 4.088 123.826 119.600 0.230 0.000 2.619 134 M HA 0.667 5.147 4.480 0.000 0.000 0.297 134 M C -2.084 174.368 176.300 0.252 0.000 1.229 134 M CA -0.419 54.914 55.300 0.055 0.000 0.860 134 M CB 2.589 35.148 32.600 -0.068 0.000 1.741 134 M HN 0.565 nan 8.290 nan 0.000 0.462 135 F N 0.973 120.978 119.950 0.092 0.000 2.546 135 F HA 0.600 5.127 4.527 -0.000 0.000 0.320 135 F C -0.677 175.146 175.800 0.039 0.000 1.076 135 F CA -1.134 56.927 58.000 0.102 0.000 0.928 135 F CB 2.039 41.102 39.000 0.105 0.000 1.189 135 F HN 0.522 nan 8.300 nan 0.000 0.465 136 C N 2.778 122.213 119.300 0.224 0.000 2.346 136 C HA 0.719 5.179 4.460 0.000 0.000 0.326 136 C C 0.294 175.321 174.990 0.060 0.000 1.224 136 C CA -0.382 58.696 59.018 0.100 0.000 1.408 136 C CB -0.272 27.494 27.740 0.043 0.000 2.089 136 C HN 0.866 nan 8.230 nan 0.000 0.456 137 A N 4.336 127.188 122.820 0.053 0.000 3.063 137 A HA 0.448 4.768 4.320 0.000 0.000 0.263 137 A C 1.389 178.963 177.584 -0.015 0.000 1.736 137 A CA 0.483 52.534 52.037 0.024 0.000 1.408 137 A CB -0.600 18.425 19.000 0.042 0.000 1.108 137 A HN 1.384 nan 8.150 nan 0.000 0.621 138 G N 0.044 108.824 108.800 -0.033 0.000 2.813 138 G HA2 -0.038 3.922 3.960 0.000 0.000 0.209 138 G HA3 -0.038 3.922 3.960 0.000 0.000 0.209 138 G C 0.528 175.362 174.900 -0.110 0.000 1.150 138 G CA 0.378 45.435 45.100 -0.071 0.000 0.785 138 G HN 0.608 nan 8.290 nan 0.000 0.535 139 D N 1.475 121.829 120.400 -0.076 0.000 2.662 139 D HA 0.067 4.707 4.640 0.000 0.000 0.228 139 D C 2.169 178.406 176.300 -0.105 0.000 1.093 139 D CA 0.475 54.428 54.000 -0.078 0.000 1.075 139 D CB -0.037 40.748 40.800 -0.024 0.000 1.122 139 D HN 0.205 nan 8.370 nan 0.000 0.475 140 T N -1.160 113.248 114.554 -0.243 0.000 2.867 140 T HA -0.112 4.238 4.350 0.000 0.000 0.268 140 T C 1.700 176.349 174.700 -0.086 0.000 1.057 140 T CA 0.613 62.567 62.100 -0.243 0.000 1.136 140 T CB -0.568 68.059 68.868 -0.402 0.000 0.874 140 T HN 0.360 nan 8.240 nan 0.000 0.466 141 F N 1.577 121.547 119.950 0.033 0.000 2.769 141 F HA 0.383 4.910 4.527 -0.000 0.000 0.304 141 F C 1.338 177.160 175.800 0.038 0.000 1.158 141 F CA -0.778 57.248 58.000 0.044 0.000 1.398 141 F CB 0.025 39.065 39.000 0.066 0.000 1.094 141 F HN -0.082 nan 8.300 nan 0.000 0.553 142 R N -1.090 119.515 120.500 0.175 0.000 2.888 142 R HA 0.627 4.967 4.340 0.000 0.000 0.266 142 R C 0.683 177.030 176.300 0.078 0.000 1.020 142 R CA -0.344 55.824 56.100 0.114 0.000 0.963 142 R CB 1.370 31.721 30.300 0.085 0.000 1.197 142 R HN -0.000 nan 8.270 nan 0.000 0.481 143 A N 0.953 123.809 122.820 0.060 0.000 1.832 143 A HA 0.042 4.362 4.320 0.000 0.000 0.214 143 A C 1.576 179.179 177.584 0.032 0.000 1.242 143 A CA 1.464 53.527 52.037 0.043 0.000 0.603 143 A CB -0.897 18.124 19.000 0.035 0.000 0.902 143 A HN 0.695 nan 8.150 nan 0.000 0.455 144 A N -0.390 122.448 122.820 0.029 0.000 2.261 144 A HA 0.374 4.694 4.320 0.000 0.000 0.208 144 A C 1.879 179.481 177.584 0.030 0.000 1.223 144 A CA 1.100 53.151 52.037 0.022 0.000 0.833 144 A CB -1.033 17.978 19.000 0.019 0.000 0.830 144 A HN 0.683 nan 8.150 nan 0.000 0.483 145 G N -0.318 108.502 108.800 0.033 0.000 2.394 145 G HA2 0.140 4.100 3.960 0.000 0.000 0.215 145 G HA3 0.140 4.100 3.960 0.000 0.000 0.215 145 G C 1.256 176.170 174.900 0.024 0.000 1.165 145 G CA 1.050 46.168 45.100 0.030 0.000 0.784 145 G HN 0.635 nan 8.290 nan 0.000 0.535 146 G N -0.854 107.960 108.800 0.023 0.000 2.939 146 G HA2 0.183 4.143 3.960 0.000 0.000 0.216 146 G HA3 0.183 4.143 3.960 0.000 0.000 0.216 146 G C 1.529 176.448 174.900 0.032 0.000 1.125 146 G CA 1.053 46.167 45.100 0.024 0.000 0.766 146 G HN 0.297 nan 8.290 nan 0.000 0.541 147 T N 1.071 115.638 114.554 0.023 0.000 2.942 147 T HA -0.049 4.301 4.350 0.000 0.000 0.265 147 T C 2.389 177.086 174.700 -0.006 0.000 1.062 147 T CA 0.842 62.948 62.100 0.009 0.000 1.139 147 T CB 0.027 68.894 68.868 -0.001 0.000 0.883 147 T HN 0.101 nan 8.240 nan 0.000 0.468 148 Q N 0.635 120.436 119.800 0.001 0.000 2.245 148 Q HA 0.165 4.505 4.340 0.000 0.000 0.201 148 Q C 2.239 178.258 176.000 0.032 0.000 0.955 148 Q CA 0.562 56.340 55.803 -0.041 0.000 0.870 148 Q CB -0.619 28.126 28.738 0.011 0.000 0.945 148 Q HN 0.361 nan 8.270 nan 0.000 0.461 149 L N 0.704 122.007 121.223 0.132 0.000 2.156 149 L HA -0.041 4.299 4.340 0.000 0.000 0.208 149 L C 2.321 179.343 176.870 0.254 0.000 1.095 149 L CA 1.506 56.489 54.840 0.238 0.000 0.770 149 L CB -0.603 41.536 42.059 0.134 0.000 0.914 149 L HN 0.114 nan 8.230 nan 0.000 0.439 150 S N -1.228 114.554 115.700 0.137 0.000 2.383 150 S HA -0.163 4.307 4.470 0.000 0.000 0.227 150 S C 2.018 176.667 174.600 0.081 0.000 1.026 150 S CA 1.016 59.283 58.200 0.112 0.000 0.981 150 S CB -0.319 62.914 63.200 0.056 0.000 0.818 150 S HN 0.504 nan 8.310 nan 0.000 0.472 151 E N 0.065 120.264 120.200 -0.001 0.000 2.072 151 E HA -0.105 4.245 4.350 0.000 0.000 0.191 151 E C 1.628 178.195 176.600 -0.056 0.000 0.985 151 E CA 0.921 57.261 56.400 -0.100 0.000 0.801 151 E CB -0.320 29.231 29.700 -0.248 0.000 0.750 151 E HN 0.753 nan 8.360 nan 0.000 0.452 152 W N 0.345 121.703 121.300 0.096 0.000 2.374 152 W HA -0.097 4.563 4.660 -0.000 0.000 0.288 152 W C 2.300 178.907 176.519 0.147 0.000 1.218 152 W CA 0.842 58.264 57.345 0.128 0.000 1.245 152 W CB -0.267 29.293 29.460 0.167 0.000 1.126 152 W HN 0.168 nan 8.180 nan 0.000 0.545 153 G N -0.027 109.007 108.800 0.390 0.000 2.394 153 G HA2 -0.246 3.714 3.960 0.000 0.000 0.215 153 G HA3 -0.246 3.714 3.960 0.000 0.000 0.215 153 G C 1.409 176.368 174.900 0.098 0.000 1.165 153 G CA 0.929 46.137 45.100 0.181 0.000 0.784 153 G HN 0.162 nan 8.290 nan 0.000 0.535 154 K N 0.304 120.756 120.400 0.087 0.000 2.147 154 K HA -0.034 4.286 4.320 0.000 0.000 0.205 154 K C 2.602 179.236 176.600 0.057 0.000 1.049 154 K CA 0.754 57.068 56.287 0.046 0.000 0.936 154 K CB -0.104 32.408 32.500 0.020 0.000 0.722 154 K HN 0.187 nan 8.250 nan 0.000 0.446 155 R N -0.155 120.402 120.500 0.096 0.000 2.153 155 R HA 0.028 4.368 4.340 0.000 0.000 0.218 155 R C 1.650 178.032 176.300 0.137 0.000 1.072 155 R CA 0.736 56.906 56.100 0.116 0.000 0.990 155 R CB 0.113 30.511 30.300 0.163 0.000 0.889 155 R HN 0.186 nan 8.270 nan 0.000 0.452 156 L N -0.017 121.296 121.223 0.149 0.000 2.728 156 L HA 0.221 4.561 4.340 0.000 0.000 0.238 156 L C -0.032 176.859 176.870 0.035 0.000 1.143 156 L CA -0.196 54.705 54.840 0.101 0.000 0.937 156 L CB 0.626 42.756 42.059 0.120 0.000 1.225 156 L HN -0.051 nan 8.230 nan 0.000 0.507 157 S N 1.114 116.831 115.700 0.029 0.000 3.711 157 S HA -0.142 4.328 4.470 0.000 0.000 0.374 157 S C -0.072 174.519 174.600 -0.014 0.000 0.969 157 S CA 0.460 58.668 58.200 0.012 0.000 1.198 157 S CB -1.484 61.727 63.200 0.017 0.000 0.903 157 S HN 0.344 nan 8.310 nan 0.000 0.493 158 I N 1.418 121.947 120.570 -0.068 0.000 2.468 158 I HA 0.344 4.514 4.170 0.000 0.000 0.285 158 I C -2.397 173.630 176.117 -0.150 0.000 1.039 158 I CA -2.404 58.794 61.300 -0.171 0.000 1.074 158 I CB 2.218 39.922 38.000 -0.493 0.000 1.228 158 I HN -0.063 nan 8.210 nan 0.000 0.436 159 P HA 0.113 nan 4.420 nan 0.000 0.268 159 P C -0.906 176.349 177.300 -0.075 0.000 1.205 159 P CA -0.096 62.952 63.100 -0.087 0.000 0.771 159 P CB 0.712 32.315 31.700 -0.162 0.000 0.858 160 V N 4.636 124.545 119.914 -0.008 0.000 2.604 160 V HA 0.388 4.508 4.120 0.000 0.000 0.305 160 V C 0.223 176.336 176.094 0.033 0.000 1.043 160 V CA -0.555 61.786 62.300 0.068 0.000 0.888 160 V CB 1.825 33.724 31.823 0.127 0.000 0.995 160 V HN 0.381 nan 8.190 nan 0.000 0.429 161 I N 5.676 126.272 120.570 0.043 0.000 2.328 161 I HA 0.475 4.645 4.170 0.000 0.000 0.287 161 I C 0.176 176.310 176.117 0.028 0.000 1.012 161 I CA -0.114 61.194 61.300 0.013 0.000 1.195 161 I CB 1.089 39.084 38.000 -0.009 0.000 1.350 161 I HN 0.834 nan 8.210 nan 0.000 0.464 162 Q N 5.626 125.438 119.800 0.019 0.000 2.991 162 Q HA 0.935 5.275 4.340 0.000 0.000 0.322 162 Q C -0.820 175.185 176.000 0.009 0.000 0.978 162 Q CA -1.050 54.764 55.803 0.018 0.000 0.787 162 Q CB 2.956 31.711 28.738 0.028 0.000 1.492 162 Q HN 0.587 nan 8.270 nan 0.000 0.498 163 G N -0.025 108.780 108.800 0.007 0.000 2.559 163 G HA2 0.534 4.494 3.960 0.000 0.000 0.291 163 G HA3 0.534 4.494 3.960 0.000 0.000 0.291 163 G C -2.985 171.921 174.900 0.011 0.000 1.424 163 G CA -0.985 44.119 45.100 0.007 0.000 0.786 163 G HN 0.495 nan 8.290 nan 0.000 0.485 164 P HA 0.232 nan 4.420 nan 0.000 0.270 164 P C -0.154 177.167 177.300 0.036 0.000 1.223 164 P CA -0.296 62.820 63.100 0.026 0.000 0.785 164 P CB 0.658 32.375 31.700 0.029 0.000 0.923 165 E N 0.960 121.189 120.200 0.049 0.000 2.417 165 E HA 0.223 4.573 4.350 0.000 0.000 0.261 165 E C 0.689 177.361 176.600 0.119 0.000 1.000 165 E CA 0.721 57.166 56.400 0.076 0.000 0.919 165 E CB -0.526 29.224 29.700 0.082 0.000 0.955 165 E HN 0.750 nan 8.360 nan 0.000 0.455 166 G N 3.352 112.255 108.800 0.171 0.000 2.134 166 G HA2 -0.201 3.759 3.960 0.000 0.000 0.209 166 G HA3 -0.201 3.759 3.960 0.000 0.000 0.209 166 G C 0.220 175.231 174.900 0.185 0.000 0.993 166 G CA 0.077 45.357 45.100 0.300 0.000 0.669 166 G HN 0.586 nan 8.290 nan 0.000 0.519 167 T N 0.775 115.360 114.554 0.052 0.000 2.882 167 T HA 0.429 4.779 4.350 0.000 0.000 0.287 167 T C 0.194 174.872 174.700 -0.036 0.000 1.014 167 T CA 0.217 62.327 62.100 0.016 0.000 1.049 167 T CB 1.426 70.289 68.868 -0.010 0.000 1.001 167 T HN 0.297 nan 8.240 nan 0.000 0.525 168 D N 2.152 122.543 120.400 -0.015 0.000 2.363 168 D HA 0.102 4.742 4.640 0.000 0.000 0.263 168 D C -1.536 174.713 176.300 -0.085 0.000 1.258 168 D CA -2.036 51.941 54.000 -0.039 0.000 0.907 168 D CB 1.113 41.904 40.800 -0.015 0.000 1.107 168 D HN 0.072 nan 8.370 nan 0.000 0.495 169 P HA -0.083 nan 4.420 nan 0.000 0.217 169 P C 1.024 178.285 177.300 -0.066 0.000 1.150 169 P CA 1.406 64.418 63.100 -0.147 0.000 0.832 169 P CB 0.116 31.685 31.700 -0.219 0.000 0.787 170 A N 0.186 122.977 122.820 -0.048 0.000 1.902 170 A HA -0.115 4.205 4.320 0.000 0.000 0.217 170 A C 2.327 179.929 177.584 0.030 0.000 1.181 170 A CA 2.173 54.206 52.037 -0.006 0.000 0.623 170 A CB -1.576 17.418 19.000 -0.009 0.000 0.818 170 A HN 0.214 nan 8.150 nan 0.000 0.443 171 A N -1.017 121.809 122.820 0.009 0.000 1.968 171 A HA 0.138 4.458 4.320 0.000 0.000 0.217 171 A C 2.064 179.694 177.584 0.077 0.000 1.169 171 A CA 1.430 53.487 52.037 0.034 0.000 0.638 171 A CB -0.454 18.539 19.000 -0.012 0.000 0.812 171 A HN 0.545 nan 8.150 nan 0.000 0.446 172 L N -0.069 121.172 121.223 0.029 0.000 2.005 172 L HA -0.027 4.313 4.340 0.000 0.000 0.207 172 L C 2.715 179.603 176.870 0.031 0.000 1.072 172 L CA 2.161 57.014 54.840 0.022 0.000 0.744 172 L CB -0.868 41.183 42.059 -0.013 0.000 0.895 172 L HN 0.328 nan 8.230 nan 0.000 0.433 173 A N -1.346 121.489 122.820 0.024 0.000 1.917 173 A HA -0.336 3.984 4.320 0.000 0.000 0.219 173 A C 2.333 179.930 177.584 0.021 0.000 1.182 173 A CA 2.124 54.169 52.037 0.013 0.000 0.633 173 A CB -1.326 17.678 19.000 0.008 0.000 0.819 173 A HN 0.667 nan 8.150 nan 0.000 0.448 174 Y N 0.992 121.271 120.300 -0.036 0.000 2.145 174 Y HA -0.242 4.308 4.550 0.000 0.000 0.286 174 Y C 1.942 177.821 175.900 -0.034 0.000 1.145 174 Y CA 2.218 60.298 58.100 -0.033 0.000 1.148 174 Y CB -0.161 38.283 38.460 -0.028 0.000 0.981 174 Y HN 0.350 nan 8.280 nan 0.000 0.507 175 D N 0.079 120.544 120.400 0.108 0.000 2.144 175 D HA -0.139 4.501 4.640 0.000 0.000 0.200 175 D C 2.262 178.520 176.300 -0.070 0.000 0.978 175 D CA 1.313 55.330 54.000 0.028 0.000 0.833 175 D CB -0.531 40.316 40.800 0.079 0.000 0.961 175 D HN 0.503 nan 8.370 nan 0.000 0.470 176 A N 0.700 123.485 122.820 -0.058 0.000 1.902 176 A HA -0.135 4.185 4.320 0.000 0.000 0.217 176 A C 2.525 180.036 177.584 -0.122 0.000 1.181 176 A CA 1.173 53.164 52.037 -0.077 0.000 0.623 176 A CB -0.716 18.260 19.000 -0.041 0.000 0.818 176 A HN 0.143 nan 8.150 nan 0.000 0.443 177 V N 0.115 119.935 119.914 -0.157 0.000 2.343 177 V HA -0.276 3.844 4.120 0.000 0.000 0.247 177 V C 2.713 178.686 176.094 -0.201 0.000 1.051 177 V CA 2.013 64.204 62.300 -0.183 0.000 1.036 177 V CB -0.807 30.886 31.823 -0.216 0.000 0.654 177 V HN 0.552 nan 8.190 nan 0.000 0.451 178 Q N -0.082 119.562 119.800 -0.261 0.000 2.084 178 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 178 Q C 2.501 178.417 176.000 -0.141 0.000 0.978 178 Q CA 1.958 57.633 55.803 -0.214 0.000 0.844 178 Q CB -0.629 27.971 28.738 -0.229 0.000 0.898 178 Q HN 0.656 nan 8.270 nan 0.000 0.426 179 A N 1.351 124.088 122.820 -0.138 0.000 1.883 179 A HA -0.219 4.101 4.320 0.000 0.000 0.217 179 A C 2.135 179.616 177.584 -0.171 0.000 1.186 179 A CA 1.823 53.775 52.037 -0.142 0.000 0.624 179 A CB -0.699 18.211 19.000 -0.149 0.000 0.822 179 A HN 0.435 nan 8.150 nan 0.000 0.444 180 M N -0.607 118.892 119.600 -0.168 0.000 2.080 180 M HA -0.240 4.240 4.480 0.000 0.000 0.260 180 M C 1.978 178.251 176.300 -0.044 0.000 1.068 180 M CA 2.333 57.555 55.300 -0.131 0.000 1.109 180 M CB -0.241 32.304 32.600 -0.092 0.000 1.342 180 M HN 0.381 nan 8.290 nan 0.000 0.405 181 K N 0.145 120.507 120.400 -0.065 0.000 2.062 181 K HA -0.025 4.295 4.320 0.000 0.000 0.205 181 K C 2.081 178.665 176.600 -0.027 0.000 1.051 181 K CA 1.296 57.557 56.287 -0.043 0.000 0.941 181 K CB -0.337 32.121 32.500 -0.070 0.000 0.719 181 K HN 0.457 nan 8.250 nan 0.000 0.440 182 A N 1.708 124.501 122.820 -0.045 0.000 1.892 182 A HA -0.195 4.125 4.320 0.000 0.000 0.218 182 A C 1.863 179.446 177.584 -0.001 0.000 1.188 182 A CA 1.560 53.579 52.037 -0.030 0.000 0.631 182 A CB -0.383 18.591 19.000 -0.044 0.000 0.822 182 A HN 0.232 nan 8.150 nan 0.000 0.447 183 R N -1.311 119.194 120.500 0.007 0.000 2.334 183 R HA 0.273 4.613 4.340 0.000 0.000 0.220 183 R C 1.021 177.439 176.300 0.197 0.000 0.917 183 R CA 0.432 56.584 56.100 0.087 0.000 1.073 183 R CB -0.070 30.256 30.300 0.042 0.000 1.056 183 R HN 0.659 nan 8.270 nan 0.000 0.506 184 G N 1.183 110.061 108.800 0.129 0.000 2.273 184 G HA2 -0.317 3.643 3.960 0.000 0.000 0.280 184 G HA3 -0.317 3.643 3.960 0.000 0.000 0.280 184 G C -0.348 174.646 174.900 0.156 0.000 1.047 184 G CA 0.033 45.197 45.100 0.107 0.000 0.869 184 G HN 0.237 nan 8.290 nan 0.000 0.502 185 Y N 0.096 120.364 120.300 -0.052 0.000 2.314 185 Y HA 0.293 4.843 4.550 0.000 0.000 0.334 185 Y C 1.707 177.565 175.900 -0.069 0.000 1.266 185 Y CA -0.267 57.800 58.100 -0.055 0.000 1.391 185 Y CB 0.657 39.083 38.460 -0.056 0.000 1.306 185 Y HN 0.184 nan 8.280 nan 0.000 0.558 186 D N 0.664 121.053 120.400 -0.018 0.000 2.201 186 D HA 0.066 4.706 4.640 0.000 0.000 0.209 186 D C -0.176 176.070 176.300 -0.090 0.000 0.961 186 D CA 1.139 55.103 54.000 -0.060 0.000 0.861 186 D CB 0.511 41.256 40.800 -0.090 0.000 0.997 186 D HN 0.237 nan 8.370 nan 0.000 0.486 187 L N 0.991 122.172 121.223 -0.071 0.000 2.408 187 L HA 0.404 4.744 4.340 0.000 0.000 0.268 187 L C -1.347 175.439 176.870 -0.140 0.000 0.986 187 L CA -0.928 53.784 54.840 -0.214 0.000 0.820 187 L CB 2.991 44.868 42.059 -0.303 0.000 1.303 187 L HN -0.118 nan 8.230 nan 0.000 0.411 188 L N 3.026 124.080 121.223 -0.282 0.000 2.343 188 L HA 0.572 4.912 4.340 0.000 0.000 0.278 188 L C -1.377 175.298 176.870 -0.325 0.000 0.996 188 L CA 0.136 54.884 54.840 -0.153 0.000 0.831 188 L CB 1.255 43.249 42.059 -0.108 0.000 1.232 188 L HN 0.216 nan 8.230 nan 0.000 0.413 189 F N 4.906 124.902 119.950 0.077 0.000 2.405 189 F HA 0.522 5.049 4.527 -0.000 0.000 0.355 189 F C 0.134 175.914 175.800 -0.034 0.000 1.121 189 F CA -0.583 57.406 58.000 -0.017 0.000 1.112 189 F CB 1.570 40.550 39.000 -0.033 0.000 1.126 189 F HN 0.130 nan 8.300 nan 0.000 0.481 190 V N 3.139 123.086 119.914 0.055 0.000 2.311 190 V HA 0.182 4.302 4.120 0.000 0.000 0.275 190 V C -0.192 175.898 176.094 -0.007 0.000 1.022 190 V CA -0.805 61.502 62.300 0.012 0.000 0.830 190 V CB 1.028 32.835 31.823 -0.027 0.000 1.012 190 V HN 0.580 nan 8.190 nan 0.000 0.452 191 D N 3.647 124.033 120.400 -0.025 0.000 2.344 191 D HA 0.528 5.168 4.640 0.000 0.000 0.244 191 D C 0.329 176.606 176.300 -0.038 0.000 1.134 191 D CA 0.288 54.260 54.000 -0.047 0.000 0.930 191 D CB 1.658 42.418 40.800 -0.067 0.000 1.175 191 D HN 0.741 nan 8.370 nan 0.000 0.437 192 T N -1.307 113.226 114.554 -0.035 0.000 2.865 192 T HA 0.767 5.117 4.350 0.000 0.000 0.294 192 T C -0.172 174.520 174.700 -0.014 0.000 1.119 192 T CA -0.869 61.215 62.100 -0.026 0.000 1.007 192 T CB 1.029 69.897 68.868 0.000 0.000 1.225 192 T HN 0.417 nan 8.240 nan 0.000 0.515 193 A N -0.485 122.330 122.820 -0.007 0.000 2.406 193 A HA 0.629 4.949 4.320 0.000 0.000 0.243 193 A C 1.116 178.750 177.584 0.083 0.000 1.082 193 A CA -0.029 52.029 52.037 0.036 0.000 0.786 193 A CB -0.523 18.515 19.000 0.063 0.000 1.029 193 A HN 1.677 nan 8.150 nan 0.000 0.495 194 G N 0.037 108.894 108.800 0.094 0.000 4.530 194 G HA2 0.350 4.310 3.960 0.000 0.000 0.284 194 G HA3 0.350 4.310 3.960 0.000 0.000 0.284 194 G C 0.168 175.126 174.900 0.098 0.000 1.008 194 G CA -0.394 44.777 45.100 0.118 0.000 0.770 194 G HN 0.686 nan 8.290 nan 0.000 0.424 195 R N 1.110 121.663 120.500 0.090 0.000 2.234 195 R HA 0.586 4.926 4.340 0.000 0.000 0.324 195 R C -0.012 176.280 176.300 -0.013 0.000 1.054 195 R CA -0.249 55.875 56.100 0.040 0.000 0.912 195 R CB 0.353 30.693 30.300 0.067 0.000 1.030 195 R HN 0.100 nan 8.270 nan 0.000 0.455 196 L N 4.919 126.048 121.223 -0.157 0.000 2.357 196 L HA 0.324 4.664 4.340 0.000 0.000 0.273 196 L C 0.194 176.772 176.870 -0.486 0.000 1.080 196 L CA -0.679 53.945 54.840 -0.359 0.000 0.803 196 L CB 1.002 42.701 42.059 -0.601 0.000 1.174 196 L HN 0.944 nan 8.230 nan 0.000 0.443 197 H N -1.242 117.841 119.070 0.021 0.000 2.886 197 H HA -0.153 4.403 4.556 -0.000 0.000 0.294 197 H C 0.167 175.493 175.328 -0.004 0.000 1.246 197 H CA 0.234 56.285 56.048 0.005 0.000 1.142 197 H CB -1.898 27.865 29.762 0.002 0.000 1.358 197 H HN 0.790 nan 8.280 nan 0.000 0.406 198 T N -2.737 111.853 114.554 0.060 0.000 2.884 198 T HA 0.364 4.714 4.350 0.000 0.000 0.277 198 T C 1.324 175.993 174.700 -0.053 0.000 0.976 198 T CA -0.810 61.289 62.100 -0.001 0.000 0.956 198 T CB 1.791 70.659 68.868 -0.001 0.000 1.113 198 T HN 0.318 nan 8.240 nan 0.000 0.554 199 K N -0.315 119.976 120.400 -0.181 0.000 2.442 199 K HA -0.003 4.317 4.320 0.000 0.000 0.198 199 K C 0.202 176.612 176.600 -0.316 0.000 1.042 199 K CA 0.712 56.836 56.287 -0.271 0.000 0.958 199 K CB -0.177 32.091 32.500 -0.387 0.000 0.766 199 K HN 0.499 nan 8.250 nan 0.000 0.474 200 H N 0.445 119.500 119.070 -0.026 0.000 2.539 200 H HA 0.125 4.681 4.556 -0.000 0.000 0.332 200 H C -0.926 174.432 175.328 0.049 0.000 1.031 200 H CA -1.383 54.673 56.048 0.013 0.000 1.206 200 H CB 0.951 30.731 29.762 0.031 0.000 1.446 200 H HN -0.028 nan 8.280 nan 0.000 0.496 201 N N 3.276 122.078 118.700 0.170 0.000 2.423 201 N HA -0.082 4.658 4.740 0.000 0.000 0.275 201 N C 1.329 176.904 175.510 0.108 0.000 1.283 201 N CA -0.227 52.887 53.050 0.107 0.000 0.932 201 N CB 0.364 38.893 38.487 0.070 0.000 1.185 201 N HN 0.464 nan 8.380 nan 0.000 0.483 202 L N 4.717 126.000 121.223 0.099 0.000 1.991 202 L HA -0.300 4.040 4.340 0.000 0.000 0.221 202 L C 1.722 178.634 176.870 0.070 0.000 1.079 202 L CA 1.934 56.833 54.840 0.100 0.000 0.778 202 L CB -0.483 41.622 42.059 0.077 0.000 0.893 202 L HN 0.693 nan 8.230 nan 0.000 0.437 203 M N -0.921 118.681 119.600 0.004 0.000 2.106 203 M HA -0.200 4.280 4.480 0.000 0.000 0.259 203 M C 2.161 178.482 176.300 0.034 0.000 1.068 203 M CA 1.556 56.852 55.300 -0.006 0.000 1.100 203 M CB -1.537 31.023 32.600 -0.066 0.000 1.351 203 M HN 0.316 nan 8.290 nan 0.000 0.404 204 E N -0.129 120.095 120.200 0.039 0.000 2.107 204 E HA -0.146 4.204 4.350 0.000 0.000 0.191 204 E C 1.938 178.567 176.600 0.048 0.000 0.982 204 E CA 0.777 57.202 56.400 0.041 0.000 0.809 204 E CB -0.340 29.386 29.700 0.044 0.000 0.756 204 E HN 0.638 nan 8.360 nan 0.000 0.459 205 E N 0.792 121.031 120.200 0.066 0.000 2.077 205 E HA -0.157 4.193 4.350 0.000 0.000 0.193 205 E C 2.182 178.810 176.600 0.047 0.000 0.989 205 E CA 0.711 57.148 56.400 0.060 0.000 0.800 205 E CB -0.008 29.753 29.700 0.102 0.000 0.746 205 E HN 0.175 nan 8.360 nan 0.000 0.452 206 L N 0.525 121.789 121.223 0.069 0.000 2.093 206 L HA -0.164 4.176 4.340 0.000 0.000 0.208 206 L C 2.690 179.593 176.870 0.055 0.000 1.085 206 L CA 0.957 55.841 54.840 0.074 0.000 0.755 206 L CB -0.490 41.648 42.059 0.132 0.000 0.904 206 L HN 0.067 nan 8.230 nan 0.000 0.435 207 K N 0.293 120.723 120.400 0.049 0.000 2.057 207 K HA -0.152 4.168 4.320 0.000 0.000 0.207 207 K C 2.127 178.743 176.600 0.027 0.000 1.049 207 K CA 1.048 57.357 56.287 0.037 0.000 0.931 207 K CB -0.122 32.396 32.500 0.030 0.000 0.714 207 K HN 0.207 nan 8.250 nan 0.000 0.440 208 K N 0.792 121.206 120.400 0.023 0.000 2.063 208 K HA -0.089 4.231 4.320 0.000 0.000 0.208 208 K C 2.236 178.844 176.600 0.014 0.000 1.048 208 K CA 0.852 57.147 56.287 0.014 0.000 0.928 208 K CB -0.545 31.959 32.500 0.007 0.000 0.713 208 K HN -0.022 nan 8.250 nan 0.000 0.442 209 V N 1.578 121.500 119.914 0.013 0.000 2.358 209 V HA -0.205 3.915 4.120 0.000 0.000 0.246 209 V C 2.543 178.647 176.094 0.017 0.000 1.047 209 V CA 1.656 63.962 62.300 0.010 0.000 1.035 209 V CB -0.411 31.411 31.823 -0.001 0.000 0.658 209 V HN 0.351 nan 8.190 nan 0.000 0.452 210 K N 0.128 120.539 120.400 0.020 0.000 2.097 210 K HA -0.194 4.126 4.320 0.000 0.000 0.206 210 K C 2.370 178.982 176.600 0.019 0.000 1.049 210 K CA 1.494 57.791 56.287 0.016 0.000 0.933 210 K CB -0.070 32.444 32.500 0.023 0.000 0.717 210 K HN 0.336 nan 8.250 nan 0.000 0.442 211 R N -0.182 120.332 120.500 0.024 0.000 2.092 211 R HA -0.029 4.311 4.340 0.000 0.000 0.231 211 R C 2.305 178.634 176.300 0.049 0.000 1.119 211 R CA 1.129 57.246 56.100 0.028 0.000 0.970 211 R CB -0.240 30.073 30.300 0.021 0.000 0.864 211 R HN 0.225 nan 8.270 nan 0.000 0.440 212 A N 1.035 123.891 122.820 0.060 0.000 1.933 212 A HA -0.135 4.185 4.320 0.000 0.000 0.218 212 A C 2.097 179.781 177.584 0.167 0.000 1.175 212 A CA 1.172 53.285 52.037 0.127 0.000 0.628 212 A CB -0.454 18.611 19.000 0.108 0.000 0.814 212 A HN 0.180 nan 8.150 nan 0.000 0.444 213 I N -0.250 120.359 120.570 0.065 0.000 2.142 213 I HA -0.301 3.869 4.170 0.000 0.000 0.240 213 I C 3.004 179.118 176.117 -0.004 0.000 1.078 213 I CA 1.214 62.516 61.300 0.004 0.000 1.343 213 I CB -0.387 37.599 38.000 -0.025 0.000 1.046 213 I HN 0.353 nan 8.210 nan 0.000 0.405 214 A N 0.436 123.263 122.820 0.012 0.000 1.933 214 A HA -0.267 4.053 4.320 0.000 0.000 0.218 214 A C 2.382 179.986 177.584 0.033 0.000 1.175 214 A CA 1.858 53.901 52.037 0.009 0.000 0.628 214 A CB -0.581 18.426 19.000 0.011 0.000 0.814 214 A HN 0.351 nan 8.150 nan 0.000 0.444 215 K N -0.348 120.101 120.400 0.082 0.000 2.063 215 K HA -0.156 4.164 4.320 0.000 0.000 0.208 215 K C 2.094 178.780 176.600 0.143 0.000 1.048 215 K CA 1.336 57.703 56.287 0.133 0.000 0.928 215 K CB -0.300 32.321 32.500 0.202 0.000 0.713 215 K HN 0.408 nan 8.250 nan 0.000 0.442 216 A N 0.358 123.213 122.820 0.058 0.000 1.968 216 A HA -0.100 4.220 4.320 0.000 0.000 0.217 216 A C 0.702 178.216 177.584 -0.118 0.000 1.169 216 A CA 1.361 53.286 52.037 -0.186 0.000 0.638 216 A CB 0.116 18.806 19.000 -0.517 0.000 0.812 216 A HN 0.416 nan 8.150 nan 0.000 0.446 217 D N -2.250 118.106 120.400 -0.073 0.000 2.328 217 D HA 0.283 4.923 4.640 0.000 0.000 0.243 217 D C -2.446 173.832 176.300 -0.036 0.000 1.324 217 D CA -1.570 52.393 54.000 -0.061 0.000 0.966 217 D CB 1.147 41.897 40.800 -0.083 0.000 1.324 217 D HN -0.138 nan 8.370 nan 0.000 0.549 218 P HA -0.171 nan 4.420 nan 0.000 0.219 218 P C 0.585 177.877 177.300 -0.014 0.000 1.149 218 P CA 1.312 64.407 63.100 -0.009 0.000 0.835 218 P CB 0.388 32.085 31.700 -0.005 0.000 0.778 219 E N -1.811 118.376 120.200 -0.023 0.000 2.481 219 E HA 0.043 4.393 4.350 0.000 0.000 0.198 219 E C 0.416 176.996 176.600 -0.034 0.000 1.027 219 E CA -0.005 56.381 56.400 -0.023 0.000 0.900 219 E CB 0.256 29.942 29.700 -0.023 0.000 0.993 219 E HN 0.340 nan 8.360 nan 0.000 0.482 220 E N 1.696 121.869 120.200 -0.045 0.000 2.280 220 E HA 0.251 4.601 4.350 0.000 0.000 0.264 220 E C -2.300 174.272 176.600 -0.047 0.000 1.064 220 E CA -2.210 54.153 56.400 -0.061 0.000 0.900 220 E CB 0.772 30.423 29.700 -0.082 0.000 1.123 220 E HN -0.029 nan 8.360 nan 0.000 0.418 221 P HA 0.272 nan 4.420 nan 0.000 0.290 221 P C -0.253 177.000 177.300 -0.079 0.000 1.276 221 P CA -0.343 62.703 63.100 -0.091 0.000 0.808 221 P CB 1.158 32.793 31.700 -0.108 0.000 0.966 222 K N 0.827 121.168 120.400 -0.098 0.000 2.459 222 K HA 0.088 4.408 4.320 0.000 0.000 0.193 222 K C 0.432 176.997 176.600 -0.057 0.000 1.030 222 K CA 0.616 56.865 56.287 -0.062 0.000 1.026 222 K CB 0.381 32.846 32.500 -0.058 0.000 0.809 222 K HN 0.499 nan 8.250 nan 0.000 0.504 223 E N 0.648 120.763 120.200 -0.142 0.000 2.292 223 E HA 0.260 4.610 4.350 0.000 0.000 0.272 223 E C -1.298 175.180 176.600 -0.204 0.000 0.881 223 E CA -0.640 55.650 56.400 -0.183 0.000 0.754 223 E CB 2.725 32.130 29.700 -0.491 0.000 1.201 223 E HN -0.254 nan 8.360 nan 0.000 0.425 224 V N 2.754 122.667 119.914 -0.001 0.000 2.419 224 V HA 0.324 4.444 4.120 0.000 0.000 0.287 224 V C -1.191 175.093 176.094 0.316 0.000 1.017 224 V CA -0.845 61.493 62.300 0.063 0.000 0.844 224 V CB 0.943 32.822 31.823 0.094 0.000 1.011 224 V HN 0.526 nan 8.190 nan 0.000 0.429 225 W N 5.028 126.338 121.300 0.017 0.000 2.475 225 W HA 0.689 5.349 4.660 0.000 0.000 0.317 225 W C -0.417 176.065 176.519 -0.062 0.000 1.046 225 W CA -1.586 55.761 57.345 0.004 0.000 1.215 225 W CB 1.731 31.223 29.460 0.052 0.000 1.335 225 W HN 0.437 nan 8.180 nan 0.000 0.471 226 L N 4.205 125.484 121.223 0.093 0.000 2.289 226 L HA 0.607 4.947 4.340 0.000 0.000 0.285 226 L C -0.696 176.132 176.870 -0.070 0.000 1.049 226 L CA -0.439 54.358 54.840 -0.072 0.000 0.804 226 L CB 1.123 43.115 42.059 -0.112 0.000 1.195 226 L HN 0.104 nan 8.230 nan 0.000 0.428 227 V N 6.884 126.735 119.914 -0.106 0.000 2.383 227 V HA 0.383 4.503 4.120 0.000 0.000 0.275 227 V C 0.178 176.215 176.094 -0.096 0.000 1.036 227 V CA -0.368 61.881 62.300 -0.086 0.000 0.889 227 V CB 0.935 32.712 31.823 -0.077 0.000 0.985 227 V HN 0.623 nan 8.190 nan 0.000 0.459 228 L N 3.799 124.974 121.223 -0.079 0.000 2.346 228 L HA 0.568 4.908 4.340 0.000 0.000 0.276 228 L C -0.463 176.380 176.870 -0.045 0.000 1.006 228 L CA -0.667 54.139 54.840 -0.058 0.000 0.817 228 L CB 2.231 44.255 42.059 -0.059 0.000 1.272 228 L HN 0.527 nan 8.230 nan 0.000 0.421 229 D N 1.750 122.135 120.400 -0.025 0.000 2.280 229 D HA 0.287 4.927 4.640 0.000 0.000 0.243 229 D C 0.780 177.075 176.300 -0.008 0.000 1.129 229 D CA -0.146 53.846 54.000 -0.014 0.000 0.848 229 D CB 2.160 42.957 40.800 -0.004 0.000 1.107 229 D HN 0.616 nan 8.370 nan 0.000 0.471 230 A N 3.596 126.413 122.820 -0.005 0.000 1.948 230 A HA -0.170 4.150 4.320 0.000 0.000 0.220 230 A C 2.207 179.798 177.584 0.013 0.000 1.177 230 A CA 1.540 53.580 52.037 0.004 0.000 0.636 230 A CB -0.562 18.450 19.000 0.021 0.000 0.815 230 A HN 0.546 nan 8.150 nan 0.000 0.449 231 V N -0.208 119.715 119.914 0.014 0.000 2.828 231 V HA -0.204 3.916 4.120 0.000 0.000 0.260 231 V C 2.428 178.533 176.094 0.017 0.000 1.101 231 V CA 2.201 64.512 62.300 0.017 0.000 1.123 231 V CB -1.289 30.544 31.823 0.016 0.000 0.704 231 V HN 0.617 nan 8.190 nan 0.000 0.493 232 T N -0.623 113.940 114.554 0.016 0.000 3.023 232 T HA 0.211 4.561 4.350 0.000 0.000 0.266 232 T C 1.480 176.192 174.700 0.019 0.000 1.093 232 T CA 0.857 62.969 62.100 0.020 0.000 1.129 232 T CB -0.265 68.616 68.868 0.022 0.000 0.899 232 T HN 0.786 nan 8.240 nan 0.000 0.491 233 G N 1.690 110.499 108.800 0.016 0.000 2.602 233 G HA2 -0.431 3.529 3.960 0.000 0.000 0.306 233 G HA3 -0.431 3.529 3.960 0.000 0.000 0.306 233 G C 0.841 175.751 174.900 0.016 0.000 1.301 233 G CA 0.887 45.997 45.100 0.016 0.000 0.974 233 G HN 0.411 nan 8.290 nan 0.000 0.547 234 Q N -0.103 119.707 119.800 0.017 0.000 1.928 234 Q HA -0.374 3.966 4.340 0.000 0.000 0.223 234 Q C 2.341 178.354 176.000 0.022 0.000 1.042 234 Q CA 3.175 58.989 55.803 0.018 0.000 0.892 234 Q CB -0.892 27.857 28.738 0.019 0.000 1.001 234 Q HN 0.704 nan 8.270 nan 0.000 0.419 235 N N -0.364 118.351 118.700 0.025 0.000 2.112 235 N HA -0.208 4.532 4.740 0.000 0.000 0.200 235 N C 1.755 177.288 175.510 0.040 0.000 1.011 235 N CA 2.437 55.507 53.050 0.032 0.000 0.891 235 N CB -1.011 37.497 38.487 0.034 0.000 1.060 235 N HN 0.546 nan 8.380 nan 0.000 0.478 236 G N 0.043 108.866 108.800 0.039 0.000 2.581 236 G HA2 -0.258 3.702 3.960 0.000 0.000 0.223 236 G HA3 -0.258 3.702 3.960 0.000 0.000 0.223 236 G C 1.408 176.343 174.900 0.058 0.000 1.094 236 G CA 0.862 45.991 45.100 0.049 0.000 0.736 236 G HN 0.355 nan 8.290 nan 0.000 0.588 237 L N -0.652 120.596 121.223 0.043 0.000 2.156 237 L HA 0.027 4.367 4.340 0.000 0.000 0.208 237 L C 2.763 179.669 176.870 0.060 0.000 1.095 237 L CA 1.020 55.886 54.840 0.044 0.000 0.770 237 L CB -0.180 41.894 42.059 0.026 0.000 0.914 237 L HN 0.202 nan 8.230 nan 0.000 0.439 238 E N 0.308 120.540 120.200 0.054 0.000 2.031 238 E HA -0.292 4.058 4.350 0.000 0.000 0.193 238 E C 2.090 178.724 176.600 0.056 0.000 0.994 238 E CA 1.523 57.952 56.400 0.048 0.000 0.800 238 E CB -0.028 29.695 29.700 0.037 0.000 0.752 238 E HN 0.241 nan 8.360 nan 0.000 0.447 239 Q N -0.156 119.688 119.800 0.073 0.000 2.124 239 Q HA -0.039 4.301 4.340 0.000 0.000 0.202 239 Q C 1.933 178.042 176.000 0.181 0.000 0.977 239 Q CA 1.874 57.718 55.803 0.069 0.000 0.850 239 Q CB -0.559 28.252 28.738 0.122 0.000 0.901 239 Q HN 0.319 nan 8.270 nan 0.000 0.429 240 A N 0.758 123.727 122.820 0.248 0.000 1.917 240 A HA -0.291 4.029 4.320 0.000 0.000 0.219 240 A C 1.986 179.731 177.584 0.267 0.000 1.182 240 A CA 1.995 54.215 52.037 0.305 0.000 0.633 240 A CB -0.562 18.522 19.000 0.139 0.000 0.819 240 A HN 0.410 nan 8.150 nan 0.000 0.448 241 K N -0.360 120.138 120.400 0.163 0.000 2.057 241 K HA -0.149 4.171 4.320 0.000 0.000 0.207 241 K C 2.083 178.763 176.600 0.133 0.000 1.049 241 K CA 1.638 58.020 56.287 0.159 0.000 0.931 241 K CB -0.212 32.348 32.500 0.100 0.000 0.714 241 K HN 0.465 nan 8.250 nan 0.000 0.440 242 K N 0.025 120.448 120.400 0.039 0.000 2.103 242 K HA -0.151 4.169 4.320 0.000 0.000 0.207 242 K C 2.002 178.565 176.600 -0.062 0.000 1.048 242 K CA 1.505 57.753 56.287 -0.066 0.000 0.930 242 K CB -0.209 32.176 32.500 -0.193 0.000 0.716 242 K HN 0.044 nan 8.250 nan 0.000 0.444 243 F N -0.018 119.982 119.950 0.082 0.000 2.163 243 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 243 F C 2.521 178.399 175.800 0.131 0.000 1.094 243 F CA 1.375 59.428 58.000 0.089 0.000 1.290 243 F CB -0.655 38.395 39.000 0.083 0.000 1.017 243 F HN 0.156 nan 8.300 nan 0.000 0.483 244 H N 0.350 119.552 119.070 0.221 0.000 2.422 244 H HA -0.160 4.396 4.556 0.000 0.000 0.298 244 H C 2.140 177.524 175.328 0.094 0.000 1.098 244 H CA 2.020 58.149 56.048 0.135 0.000 1.315 244 H CB -0.250 29.571 29.762 0.098 0.000 1.382 244 H HN 0.450 nan 8.280 nan 0.000 0.523 245 E N -0.586 119.644 120.200 0.049 0.000 2.072 245 E HA -0.091 4.259 4.350 0.000 0.000 0.190 245 E C 2.182 178.770 176.600 -0.020 0.000 0.982 245 E CA 0.869 57.242 56.400 -0.044 0.000 0.803 245 E CB -0.166 29.525 29.700 -0.014 0.000 0.755 245 E HN 0.496 nan 8.360 nan 0.000 0.453 246 A N 0.630 123.466 122.820 0.025 0.000 1.930 246 A HA -0.013 4.307 4.320 0.000 0.000 0.215 246 A C 1.909 179.523 177.584 0.050 0.000 1.176 246 A CA 1.307 53.361 52.037 0.029 0.000 0.632 246 A CB 0.150 19.167 19.000 0.028 0.000 0.819 246 A HN 0.358 nan 8.150 nan 0.000 0.445 247 V N -4.985 114.984 119.914 0.091 0.000 3.199 247 V HA 0.580 4.700 4.120 0.000 0.000 0.331 247 V C 0.696 176.846 176.094 0.093 0.000 1.446 247 V CA -0.005 62.347 62.300 0.086 0.000 1.120 247 V CB -0.741 31.147 31.823 0.109 0.000 1.051 247 V HN 1.522 nan 8.190 nan 0.000 0.495 248 G N 2.254 111.104 108.800 0.084 0.000 2.402 248 G HA2 -0.203 3.757 3.960 0.000 0.000 0.241 248 G HA3 -0.203 3.757 3.960 0.000 0.000 0.241 248 G C -0.281 174.762 174.900 0.238 0.000 0.871 248 G CA 0.318 45.482 45.100 0.106 0.000 1.232 248 G HN 0.689 nan 8.290 nan 0.000 0.369 249 L N 0.992 122.471 121.223 0.427 0.000 2.483 249 L HA 0.324 4.664 4.340 0.000 0.000 0.275 249 L C 1.817 178.827 176.870 0.232 0.000 1.220 249 L CA 0.856 55.867 54.840 0.285 0.000 0.833 249 L CB 0.497 42.650 42.059 0.157 0.000 1.102 249 L HN 0.759 nan 8.230 nan 0.000 0.490 250 T N -2.575 112.120 114.554 0.236 0.000 3.043 250 T HA 0.446 4.796 4.350 0.000 0.000 0.272 250 T C 0.334 175.140 174.700 0.178 0.000 0.990 250 T CA 0.142 62.376 62.100 0.222 0.000 0.897 250 T CB 0.684 69.713 68.868 0.268 0.000 1.111 250 T HN 0.852 nan 8.240 nan 0.000 0.529 251 G N 0.193 109.062 108.800 0.115 0.000 2.387 251 G HA2 0.506 4.466 3.960 0.000 0.000 0.294 251 G HA3 0.506 4.466 3.960 0.000 0.000 0.294 251 G C -2.110 172.678 174.900 -0.185 0.000 1.509 251 G CA -0.525 44.476 45.100 -0.165 0.000 0.806 251 G HN 0.254 nan 8.290 nan 0.000 0.546 252 V N 0.593 120.343 119.914 -0.273 0.000 2.864 252 V HA 0.673 4.793 4.120 0.000 0.000 0.314 252 V C -0.271 175.667 176.094 -0.260 0.000 1.073 252 V CA -0.759 61.410 62.300 -0.218 0.000 0.956 252 V CB 1.968 33.664 31.823 -0.212 0.000 1.023 252 V HN 0.662 nan 8.190 nan 0.000 0.435 253 I N 3.131 123.603 120.570 -0.164 0.000 2.418 253 I HA 0.429 4.599 4.170 0.000 0.000 0.287 253 I C -0.909 175.140 176.117 -0.113 0.000 1.008 253 I CA -0.728 60.497 61.300 -0.125 0.000 1.104 253 I CB 2.097 40.065 38.000 -0.054 0.000 1.264 253 I HN 0.256 nan 8.210 nan 0.000 0.438 254 V N 5.404 125.244 119.914 -0.124 0.000 2.350 254 V HA 0.328 4.448 4.120 0.000 0.000 0.276 254 V C 0.530 176.596 176.094 -0.046 0.000 1.028 254 V CA -0.449 61.792 62.300 -0.097 0.000 0.860 254 V CB 1.405 33.146 31.823 -0.136 0.000 0.990 254 V HN 0.851 nan 8.190 nan 0.000 0.453 255 T N 1.308 115.841 114.554 -0.036 0.000 2.912 255 T HA 0.525 4.875 4.350 0.000 0.000 0.280 255 T C 0.043 174.743 174.700 -0.001 0.000 0.989 255 T CA -0.845 61.244 62.100 -0.017 0.000 0.995 255 T CB 0.856 69.706 68.868 -0.029 0.000 1.077 255 T HN 0.688 nan 8.240 nan 0.000 0.531 256 K N -0.039 120.365 120.400 0.007 0.000 3.257 256 K HA -0.144 4.176 4.320 0.000 0.000 0.270 256 K C 0.146 176.761 176.600 0.025 0.000 0.984 256 K CA 0.023 56.318 56.287 0.014 0.000 0.739 256 K CB -1.696 30.810 32.500 0.009 0.000 1.351 256 K HN 0.348 nan 8.250 nan 0.000 0.463 257 L N 1.559 122.806 121.223 0.040 0.000 2.270 257 L HA -0.072 4.268 4.340 0.000 0.000 0.210 257 L C 2.253 179.149 176.870 0.043 0.000 1.104 257 L CA 1.877 56.752 54.840 0.058 0.000 0.804 257 L CB -0.150 41.970 42.059 0.102 0.000 0.937 257 L HN 0.461 nan 8.230 nan 0.000 0.450 258 D N -1.652 118.767 120.400 0.032 0.000 2.178 258 D HA -0.134 4.506 4.640 0.000 0.000 0.201 258 D C 1.641 177.949 176.300 0.014 0.000 0.980 258 D CA 1.236 55.247 54.000 0.019 0.000 0.842 258 D CB -0.300 40.510 40.800 0.016 0.000 0.948 258 D HN 0.376 nan 8.370 nan 0.000 0.472 259 G N -0.259 108.551 108.800 0.016 0.000 3.314 259 G HA2 0.118 4.078 3.960 0.000 0.000 0.238 259 G HA3 0.118 4.078 3.960 0.000 0.000 0.238 259 G C 0.217 175.126 174.900 0.015 0.000 1.184 259 G CA -0.006 45.102 45.100 0.014 0.000 0.806 259 G HN 0.347 nan 8.290 nan 0.000 0.536 260 T N -1.549 113.016 114.554 0.019 0.000 2.901 260 T HA 0.566 4.916 4.350 0.000 0.000 0.293 260 T C 0.090 174.803 174.700 0.021 0.000 1.084 260 T CA 0.207 62.319 62.100 0.021 0.000 1.008 260 T CB 1.739 70.623 68.868 0.026 0.000 1.170 260 T HN 0.134 nan 8.240 nan 0.000 0.509 261 A N 1.878 124.711 122.820 0.021 0.000 2.545 261 A HA 0.397 4.717 4.320 0.000 0.000 0.277 261 A C 0.859 178.462 177.584 0.031 0.000 1.301 261 A CA -0.191 51.859 52.037 0.020 0.000 0.935 261 A CB -0.179 18.830 19.000 0.015 0.000 1.093 261 A HN 0.706 nan 8.150 nan 0.000 0.519 262 K N -0.165 120.259 120.400 0.040 0.000 2.593 262 K HA 0.163 4.483 4.320 0.000 0.000 0.208 262 K C 1.520 178.165 176.600 0.075 0.000 1.051 262 K CA 0.257 56.573 56.287 0.048 0.000 1.111 262 K CB 0.503 33.025 32.500 0.037 0.000 0.849 262 K HN 0.384 nan 8.250 nan 0.000 0.479 263 G N 0.906 109.765 108.800 0.098 0.000 2.450 263 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 263 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 263 G C 1.363 176.418 174.900 0.258 0.000 1.130 263 G CA 0.934 46.144 45.100 0.184 0.000 0.760 263 G HN 0.454 nan 8.290 nan 0.000 0.557 264 G N 0.052 108.958 108.800 0.177 0.000 2.535 264 G HA2 -0.088 3.872 3.960 0.000 0.000 0.218 264 G HA3 -0.088 3.872 3.960 0.000 0.000 0.218 264 G C 1.582 176.543 174.900 0.102 0.000 1.122 264 G CA 0.736 45.937 45.100 0.169 0.000 0.769 264 G HN 0.366 nan 8.290 nan 0.000 0.549 265 V N 0.198 120.152 119.914 0.067 0.000 2.828 265 V HA -0.110 4.010 4.120 0.000 0.000 0.260 265 V C 2.700 178.771 176.094 -0.039 0.000 1.101 265 V CA 1.198 63.508 62.300 0.016 0.000 1.123 265 V CB -0.231 31.598 31.823 0.010 0.000 0.704 265 V HN 0.279 nan 8.190 nan 0.000 0.493 266 L N -0.468 120.708 121.223 -0.079 0.000 2.131 266 L HA -0.143 4.197 4.340 0.000 0.000 0.210 266 L C 2.093 178.869 176.870 -0.156 0.000 1.092 266 L CA 1.935 56.647 54.840 -0.214 0.000 0.759 266 L CB -0.700 41.083 42.059 -0.460 0.000 0.903 266 L HN 0.290 nan 8.230 nan 0.000 0.435 267 I N -0.242 120.288 120.570 -0.067 0.000 2.076 267 I HA -0.257 3.913 4.170 0.000 0.000 0.237 267 I C -0.212 175.885 176.117 -0.034 0.000 1.059 267 I CA 1.542 62.825 61.300 -0.030 0.000 1.317 267 I CB -1.503 36.512 38.000 0.025 0.000 1.037 267 I HN 0.219 nan 8.210 nan 0.000 0.398 268 P HA -0.164 nan 4.420 nan 0.000 0.215 268 P C 1.859 179.136 177.300 -0.038 0.000 1.157 268 P CA 1.621 64.711 63.100 -0.017 0.000 0.868 268 P CB -0.068 31.629 31.700 -0.005 0.000 0.788 269 I N -0.847 119.686 120.570 -0.061 0.000 2.074 269 I HA -0.287 3.883 4.170 0.000 0.000 0.238 269 I C 2.245 178.301 176.117 -0.103 0.000 1.037 269 I CA 1.782 63.030 61.300 -0.087 0.000 1.301 269 I CB -1.111 36.810 38.000 -0.133 0.000 1.016 269 I HN -0.171 nan 8.210 nan 0.000 0.400 270 V N 0.287 120.127 119.914 -0.123 0.000 2.407 270 V HA -0.265 3.855 4.120 0.000 0.000 0.248 270 V C 2.513 178.567 176.094 -0.066 0.000 1.055 270 V CA 1.800 64.032 62.300 -0.114 0.000 1.049 270 V CB -0.798 30.955 31.823 -0.116 0.000 0.662 270 V HN 0.358 nan 8.190 nan 0.000 0.455 271 R N -0.641 119.833 120.500 -0.044 0.000 2.189 271 R HA -0.097 4.243 4.340 0.000 0.000 0.218 271 R C 2.228 178.521 176.300 -0.012 0.000 1.074 271 R CA 1.650 57.739 56.100 -0.018 0.000 0.991 271 R CB -0.107 30.189 30.300 -0.008 0.000 0.883 271 R HN 0.561 nan 8.270 nan 0.000 0.457 272 T N 0.101 114.642 114.554 -0.022 0.000 2.925 272 T HA 0.079 4.429 4.350 0.000 0.000 0.245 272 T C 1.571 176.267 174.700 -0.006 0.000 1.025 272 T CA 0.545 62.641 62.100 -0.006 0.000 1.149 272 T CB 0.107 68.974 68.868 -0.002 0.000 0.866 272 T HN 0.097 nan 8.240 nan 0.000 0.437 273 L N 0.504 121.690 121.223 -0.060 0.000 2.341 273 L HA 0.217 4.557 4.340 0.000 0.000 0.214 273 L C 0.541 177.312 176.870 -0.166 0.000 1.115 273 L CA 0.403 55.153 54.840 -0.151 0.000 0.820 273 L CB -0.431 41.474 42.059 -0.257 0.000 0.944 273 L HN 0.261 nan 8.230 nan 0.000 0.452 274 K N 0.503 120.850 120.400 -0.088 0.000 3.077 274 K HA -0.156 4.164 4.320 0.000 0.000 0.264 274 K C -0.474 176.083 176.600 -0.071 0.000 1.008 274 K CA 0.580 56.839 56.287 -0.048 0.000 0.740 274 K CB -2.068 30.442 32.500 0.016 0.000 1.273 274 K HN 0.369 nan 8.250 nan 0.000 0.477 275 V N -3.834 116.002 119.914 -0.130 0.000 3.102 275 V HA 0.793 4.913 4.120 0.000 0.000 0.312 275 V C -2.681 173.340 176.094 -0.121 0.000 1.135 275 V CA -2.541 59.691 62.300 -0.113 0.000 1.022 275 V CB 2.192 33.918 31.823 -0.162 0.000 1.056 275 V HN -0.099 nan 8.190 nan 0.000 0.436 276 P HA 0.532 nan 4.420 nan 0.000 0.282 276 P C -0.569 176.585 177.300 -0.243 0.000 1.249 276 P CA -0.404 62.617 63.100 -0.132 0.000 0.806 276 P CB 0.696 32.355 31.700 -0.069 0.000 0.984 277 I N 3.307 123.665 120.570 -0.353 0.000 2.396 277 I HA 0.068 4.238 4.170 0.000 0.000 0.289 277 I C 1.564 177.438 176.117 -0.405 0.000 1.056 277 I CA -0.158 60.815 61.300 -0.544 0.000 1.365 277 I CB 0.751 38.106 38.000 -1.076 0.000 1.407 277 I HN 0.268 nan 8.210 nan 0.000 0.509 278 K N 5.343 125.492 120.400 -0.418 0.000 2.141 278 K HA 0.213 4.533 4.320 0.000 0.000 0.202 278 K C -0.083 176.224 176.600 -0.489 0.000 1.045 278 K CA 1.123 57.137 56.287 -0.455 0.000 0.971 278 K CB 0.202 32.239 32.500 -0.772 0.000 0.795 278 K HN 0.298 nan 8.250 nan 0.000 0.459 279 F N -0.306 119.476 119.950 -0.280 0.000 2.588 279 F HA 0.380 4.907 4.527 0.000 0.000 0.314 279 F C -0.404 175.317 175.800 -0.132 0.000 1.069 279 F CA -1.090 56.810 58.000 -0.167 0.000 0.931 279 F CB 1.990 40.868 39.000 -0.202 0.000 1.260 279 F HN -0.437 nan 8.300 nan 0.000 0.465 280 V N 1.187 121.191 119.914 0.150 0.000 2.588 280 V HA 0.628 4.748 4.120 0.000 0.000 0.304 280 V C -0.136 176.027 176.094 0.116 0.000 1.042 280 V CA -0.881 61.485 62.300 0.109 0.000 0.877 280 V CB 1.955 33.891 31.823 0.188 0.000 0.996 280 V HN 0.882 nan 8.190 nan 0.000 0.425 281 G N 2.873 111.713 108.800 0.067 0.000 2.663 281 G HA2 0.408 4.368 3.960 0.000 0.000 0.320 281 G HA3 0.408 4.368 3.960 0.000 0.000 0.320 281 G C 0.547 175.483 174.900 0.061 0.000 0.937 281 G CA 0.027 45.156 45.100 0.048 0.000 1.332 281 G HN 0.991 nan 8.290 nan 0.000 0.461 282 V N 1.041 121.002 119.914 0.078 0.000 3.499 282 V HA 0.660 4.780 4.120 0.000 0.000 0.308 282 V C 0.845 176.965 176.094 0.044 0.000 1.319 282 V CA 0.257 62.599 62.300 0.071 0.000 1.194 282 V CB -0.860 31.014 31.823 0.085 0.000 1.072 282 V HN 0.865 nan 8.190 nan 0.000 0.426 283 G N -0.191 108.630 108.800 0.035 0.000 2.322 283 G HA2 0.458 4.418 3.960 0.000 0.000 0.295 283 G HA3 0.458 4.418 3.960 0.000 0.000 0.295 283 G C -0.810 174.100 174.900 0.016 0.000 1.369 283 G CA -0.261 44.854 45.100 0.024 0.000 0.821 283 G HN 0.008 nan 8.290 nan 0.000 0.536 284 E N -0.530 119.678 120.200 0.014 0.000 2.501 284 E HA 0.319 4.669 4.350 0.000 0.000 0.200 284 E C 1.292 177.896 176.600 0.006 0.000 1.016 284 E CA 0.393 56.797 56.400 0.007 0.000 0.921 284 E CB 0.693 30.401 29.700 0.014 0.000 1.034 284 E HN 0.731 nan 8.360 nan 0.000 0.468 285 G N 1.067 109.875 108.800 0.012 0.000 2.616 285 G HA2 0.166 4.126 3.960 0.000 0.000 0.268 285 G HA3 0.166 4.126 3.960 0.000 0.000 0.268 285 G C -1.579 173.318 174.900 -0.004 0.000 1.213 285 G CA -1.048 44.060 45.100 0.014 0.000 0.926 285 G HN -0.056 nan 8.290 nan 0.000 0.523 286 P HA -0.067 nan 4.420 nan 0.000 0.215 286 P C 0.921 178.216 177.300 -0.008 0.000 1.157 286 P CA 1.113 64.197 63.100 -0.026 0.000 0.868 286 P CB 0.239 31.938 31.700 -0.001 0.000 0.788 287 D N -1.154 119.262 120.400 0.027 0.000 2.328 287 D HA -0.034 4.606 4.640 0.000 0.000 0.226 287 D C 0.662 176.998 176.300 0.060 0.000 1.066 287 D CA 0.489 54.523 54.000 0.056 0.000 0.861 287 D CB -0.389 40.456 40.800 0.076 0.000 0.912 287 D HN 0.202 nan 8.370 nan 0.000 0.521 288 D N 0.231 120.652 120.400 0.036 0.000 2.349 288 D HA -0.001 4.639 4.640 0.000 0.000 0.224 288 D C 0.776 177.104 176.300 0.048 0.000 1.029 288 D CA 0.044 54.074 54.000 0.050 0.000 0.879 288 D CB 0.737 41.558 40.800 0.035 0.000 0.906 288 D HN 0.222 nan 8.370 nan 0.000 0.528 289 L N 2.711 123.939 121.223 0.009 0.000 2.358 289 L HA 0.142 4.482 4.340 0.000 0.000 0.274 289 L C 0.063 176.988 176.870 0.091 0.000 1.136 289 L CA -0.294 54.551 54.840 0.008 0.000 0.970 289 L CB 0.068 42.047 42.059 -0.134 0.000 1.314 289 L HN -0.051 nan 8.230 nan 0.000 0.427 290 Q N 4.011 123.907 119.800 0.160 0.000 2.222 290 Q HA 0.561 4.901 4.340 0.000 0.000 0.252 290 Q C -2.580 173.444 176.000 0.041 0.000 0.926 290 Q CA -2.366 53.522 55.803 0.141 0.000 0.899 290 Q CB 0.807 29.686 28.738 0.235 0.000 1.250 290 Q HN 0.271 nan 8.270 nan 0.000 0.441 291 P HA -0.061 nan 4.420 nan 0.000 0.267 291 P C -1.277 175.894 177.300 -0.216 0.000 1.200 291 P CA 0.051 62.787 63.100 -0.607 0.000 0.772 291 P CB 0.270 31.693 31.700 -0.462 0.000 0.855 292 F N 2.793 122.503 119.950 -0.399 0.000 2.438 292 F HA 0.225 4.752 4.527 0.000 0.000 0.356 292 F C 0.372 176.093 175.800 -0.132 0.000 1.099 292 F CA 0.058 57.933 58.000 -0.208 0.000 1.185 292 F CB 0.494 39.345 39.000 -0.250 0.000 1.115 292 F HN 0.179 nan 8.300 nan 0.000 0.526 293 D N 8.632 128.520 120.400 -0.854 0.000 2.473 293 D HA 0.319 4.959 4.640 0.000 0.000 0.253 293 D C -2.242 173.543 176.300 -0.857 0.000 1.233 293 D CA -2.474 51.128 54.000 -0.663 0.000 0.908 293 D CB 2.006 42.651 40.800 -0.258 0.000 1.170 293 D HN 0.148 nan 8.370 nan 0.000 0.558 294 P HA -0.148 nan 4.420 nan 0.000 0.213 294 P C 1.012 178.224 177.300 -0.148 0.000 1.170 294 P CA 1.285 64.113 63.100 -0.453 0.000 0.902 294 P CB 0.402 31.987 31.700 -0.193 0.000 0.789 295 E N -0.603 119.514 120.200 -0.139 0.000 2.070 295 E HA -0.226 4.124 4.350 0.000 0.000 0.197 295 E C 2.071 178.630 176.600 -0.068 0.000 1.004 295 E CA 1.503 57.855 56.400 -0.081 0.000 0.805 295 E CB -0.601 29.042 29.700 -0.095 0.000 0.744 295 E HN 0.170 nan 8.360 nan 0.000 0.451 296 A N 0.592 123.339 122.820 -0.120 0.000 1.929 296 A HA -0.145 4.175 4.320 0.000 0.000 0.216 296 A C 1.926 179.538 177.584 0.047 0.000 1.176 296 A CA 0.799 52.746 52.037 -0.149 0.000 0.628 296 A CB -0.616 18.197 19.000 -0.313 0.000 0.816 296 A HN 0.311 nan 8.150 nan 0.000 0.444 297 F N 0.784 120.679 119.950 -0.092 0.000 2.046 297 F HA -0.192 4.335 4.527 0.000 0.000 0.297 297 F C 2.266 178.093 175.800 0.044 0.000 1.123 297 F CA 2.278 60.285 58.000 0.011 0.000 1.199 297 F CB -0.343 38.677 39.000 0.034 0.000 0.972 297 F HN 0.030 nan 8.300 nan 0.000 0.474 298 V N 0.166 120.183 119.914 0.172 0.000 2.427 298 V HA -0.267 3.853 4.120 0.000 0.000 0.248 298 V C 2.281 178.352 176.094 -0.038 0.000 1.051 298 V CA 2.064 64.406 62.300 0.070 0.000 1.048 298 V CB -0.694 31.193 31.823 0.107 0.000 0.666 298 V HN 0.337 nan 8.190 nan 0.000 0.456 299 E N 0.950 121.154 120.200 0.007 0.000 2.058 299 E HA -0.209 4.141 4.350 0.000 0.000 0.194 299 E C 2.142 178.748 176.600 0.010 0.000 0.997 299 E CA 1.830 58.253 56.400 0.038 0.000 0.801 299 E CB -0.483 29.307 29.700 0.150 0.000 0.746 299 E HN 0.523 nan 8.360 nan 0.000 0.450 300 A N 0.088 122.921 122.820 0.022 0.000 1.930 300 A HA -0.085 4.235 4.320 0.000 0.000 0.217 300 A C 2.168 179.599 177.584 -0.255 0.000 1.175 300 A CA 1.308 53.239 52.037 -0.177 0.000 0.627 300 A CB -0.669 18.256 19.000 -0.124 0.000 0.815 300 A HN 0.372 nan 8.150 nan 0.000 0.443 301 L N -0.581 120.463 121.223 -0.299 0.000 2.056 301 L HA 0.006 4.346 4.340 0.000 0.000 0.207 301 L C 1.790 178.577 176.870 -0.138 0.000 1.078 301 L CA 1.705 56.385 54.840 -0.267 0.000 0.749 301 L CB -0.249 41.633 42.059 -0.296 0.000 0.901 301 L HN 0.366 nan 8.230 nan 0.000 0.433 302 L N -0.706 120.441 121.223 -0.126 0.000 2.628 302 L HA 0.145 4.486 4.340 0.000 0.000 0.229 302 L C 0.909 177.708 176.870 -0.119 0.000 1.137 302 L CA -0.331 54.445 54.840 -0.106 0.000 0.909 302 L CB -0.375 41.556 42.059 -0.214 0.000 1.137 302 L HN 0.205 nan 8.230 nan 0.000 0.470 303 E N 1.737 121.857 120.200 -0.133 0.000 2.436 303 E HA -0.080 4.270 4.350 0.000 0.000 0.262 303 E C -0.152 176.390 176.600 -0.096 0.000 1.063 303 E CA 0.493 56.808 56.400 -0.143 0.000 0.944 303 E CB 0.516 30.076 29.700 -0.232 0.000 0.950 303 E HN 0.167 nan 8.360 nan 0.000 0.444 304 D N 0.000 120.350 120.400 -0.084 0.000 6.856 304 D HA 0.000 4.640 4.640 0.000 0.000 0.175 304 D CA 0.000 53.973 54.000 -0.045 0.000 0.868 304 D CB 0.000 40.765 40.800 -0.059 0.000 0.688 304 D HN 0.000 nan 8.370 nan 0.000 0.683