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 3mm7_1_A DATA FIRST_RESID 1 DATA SEQUENCE SETPLLDELE KGPWPSFVKE IKKTAELMEK AAAEGKDVKM PKGARGLLKQ DATA SEQUENCE LEISYKDKKT HWKHGGIVSV VGYGGGVIGR YSDLGEQIPE VEHFHTMRIN DATA SEQUENCE QPSGWFYSTK ALRGLCDVWE KWGSGLTNFH GSTGDIIFLG TRSEYLQPCF DATA SEQUENCE EDLGNLEIPF DIGGSGSDLR TPSACMGPAL CEFACYDTLE LCYDLTMTYQ DATA SEQUENCE DELHRPMWPY KFKIKCAGCP NDCVASKARS DFAIIGTWKD DIKVDQEAVK DATA SEQUENCE EYASWMDIEN EVVKLCPTGA IKWDGKELTI DNRECVRCMH CINKMPKALK DATA SEQUENCE PGDERGATIL IGGKAPFVEG AVIGWVAVPF VEVEKPYDEI KEILEAIWDW DATA SEQUENCE WDEEGKFRER IGELIWRKGM REFLKVIGRE ADVRMVKAPR NNPFMFFEKD DATA SEQUENCE ELKPSAYTEE LKKRGMW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.583 174.600 -0.028 0.000 1.055 1 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 1 S CB 0.000 63.183 63.200 -0.029 0.000 0.593 2 E N 1.479 121.659 120.200 -0.034 0.000 2.274 2 E HA -0.002 4.347 4.350 -0.001 0.000 0.194 2 E C 0.847 177.420 176.600 -0.044 0.000 0.996 2 E CA 1.362 57.739 56.400 -0.038 0.000 0.840 2 E CB 0.002 29.677 29.700 -0.042 0.000 0.772 2 E HN 0.723 nan 8.360 nan 0.000 0.491 3 T N -1.571 112.953 114.554 -0.049 0.000 3.585 3 T HA 0.250 4.600 4.350 -0.001 0.000 0.252 3 T C -2.260 172.409 174.700 -0.052 0.000 1.382 3 T CA -1.597 60.467 62.100 -0.061 0.000 1.584 3 T CB 1.321 70.136 68.868 -0.088 0.000 0.892 3 T HN -0.191 nan 8.240 nan 0.000 0.671 4 P HA -0.018 nan 4.420 nan 0.000 0.217 4 P C 1.601 178.900 177.300 -0.002 0.000 1.150 4 P CA 0.603 63.694 63.100 -0.014 0.000 0.832 4 P CB 0.202 31.901 31.700 -0.002 0.000 0.787 5 L N -1.156 120.075 121.223 0.014 0.000 2.005 5 L HA -0.118 4.222 4.340 -0.001 0.000 0.207 5 L C 2.787 179.662 176.870 0.007 0.000 1.072 5 L CA 1.314 56.191 54.840 0.062 0.000 0.744 5 L CB -1.271 40.885 42.059 0.161 0.000 0.895 5 L HN -0.143 nan 8.230 nan 0.000 0.433 6 L N -0.483 120.667 121.223 -0.122 0.000 2.141 6 L HA -0.180 4.160 4.340 -0.001 0.000 0.209 6 L C 2.137 178.917 176.870 -0.150 0.000 1.094 6 L CA 0.740 55.444 54.840 -0.227 0.000 0.763 6 L CB -0.749 41.112 42.059 -0.330 0.000 0.908 6 L HN 0.235 nan 8.230 nan 0.000 0.437 7 D N 0.125 120.465 120.400 -0.100 0.000 2.190 7 D HA -0.190 4.449 4.640 -0.001 0.000 0.200 7 D C 2.125 178.397 176.300 -0.047 0.000 0.992 7 D CA 0.918 54.873 54.000 -0.076 0.000 0.854 7 D CB -0.102 40.667 40.800 -0.052 0.000 0.936 7 D HN 0.279 nan 8.370 nan 0.000 0.462 8 E N -0.022 120.168 120.200 -0.017 0.000 2.160 8 E HA -0.111 4.239 4.350 -0.001 0.000 0.195 8 E C 1.953 178.564 176.600 0.017 0.000 0.991 8 E CA 0.451 56.861 56.400 0.015 0.000 0.810 8 E CB -0.107 29.624 29.700 0.053 0.000 0.742 8 E HN 0.413 nan 8.360 nan 0.000 0.466 9 L N 0.510 121.727 121.223 -0.011 0.000 2.611 9 L HA 0.083 4.423 4.340 -0.001 0.000 0.229 9 L C 1.650 178.477 176.870 -0.072 0.000 1.137 9 L CA 0.070 54.907 54.840 -0.006 0.000 0.901 9 L CB -0.004 42.079 42.059 0.041 0.000 1.098 9 L HN -0.069 nan 8.230 nan 0.000 0.456 10 E N 0.523 120.672 120.200 -0.085 0.000 2.427 10 E HA -0.012 4.337 4.350 -0.001 0.000 0.196 10 E C 0.285 176.872 176.600 -0.020 0.000 1.028 10 E CA 0.310 56.670 56.400 -0.067 0.000 0.864 10 E CB 0.265 29.918 29.700 -0.078 0.000 0.813 10 E HN 0.464 nan 8.360 nan 0.000 0.514 11 K N 0.551 120.952 120.400 0.002 0.000 2.126 11 K HA 0.434 4.754 4.320 -0.001 0.000 0.257 11 K C 0.239 176.867 176.600 0.047 0.000 1.007 11 K CA 0.095 56.394 56.287 0.020 0.000 0.928 11 K CB 1.301 33.815 32.500 0.024 0.000 1.013 11 K HN 0.093 nan 8.250 nan 0.000 0.473 12 G N 1.491 110.322 108.800 0.052 0.000 2.650 12 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.686 12 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.686 12 G C -1.787 173.170 174.900 0.095 0.000 1.205 12 G CA -0.850 44.298 45.100 0.080 0.000 0.781 12 G HN 0.491 nan 8.290 nan 0.000 0.648 13 P HA 0.012 nan 4.420 nan 0.000 0.220 13 P C 0.992 178.378 177.300 0.143 0.000 1.152 13 P CA 0.849 64.015 63.100 0.109 0.000 0.812 13 P CB 0.099 31.868 31.700 0.114 0.000 0.792 14 W N 4.051 125.368 121.300 0.028 0.000 2.210 14 W HA 0.125 4.784 4.660 -0.001 0.000 0.330 14 W C -2.097 174.445 176.519 0.038 0.000 1.334 14 W CA -1.384 55.983 57.345 0.036 0.000 1.227 14 W CB 0.173 29.663 29.460 0.050 0.000 1.178 14 W HN -0.039 nan 8.180 nan 0.000 0.560 15 P HA -0.067 nan 4.420 nan 0.000 0.265 15 P C -0.623 176.621 177.300 -0.092 0.000 1.193 15 P CA 0.249 63.129 63.100 -0.366 0.000 0.765 15 P CB 1.020 32.413 31.700 -0.513 0.000 0.823 16 S N 2.311 118.002 115.700 -0.015 0.000 2.457 16 S HA 0.293 4.763 4.470 -0.001 0.000 0.289 16 S C 1.103 175.729 174.600 0.043 0.000 1.163 16 S CA -0.880 57.347 58.200 0.045 0.000 1.078 16 S CB -0.214 62.949 63.200 -0.060 0.000 0.987 16 S HN 0.372 nan 8.310 nan 0.000 0.482 17 F N 4.529 124.534 119.950 0.090 0.000 2.269 17 F HA 0.050 4.577 4.527 -0.001 0.000 0.301 17 F C 1.475 177.305 175.800 0.050 0.000 1.082 17 F CA 0.783 58.830 58.000 0.078 0.000 1.360 17 F CB -0.786 38.281 39.000 0.112 0.000 1.041 17 F HN 0.401 nan 8.300 nan 0.000 0.512 18 V N 1.408 120.791 119.914 -0.884 0.000 2.307 18 V HA -0.285 3.835 4.120 -0.001 0.000 0.245 18 V C 2.726 178.665 176.094 -0.259 0.000 1.045 18 V CA 2.276 64.191 62.300 -0.641 0.000 1.024 18 V CB -0.803 30.617 31.823 -0.670 0.000 0.651 18 V HN 0.470 nan 8.190 nan 0.000 0.449 19 K N -0.024 120.263 120.400 -0.188 0.000 2.063 19 K HA -0.242 4.078 4.320 -0.001 0.000 0.208 19 K C 2.097 178.662 176.600 -0.058 0.000 1.048 19 K CA 1.751 57.976 56.287 -0.103 0.000 0.928 19 K CB -0.129 32.321 32.500 -0.083 0.000 0.713 19 K HN 0.434 nan 8.250 nan 0.000 0.442 20 E N 0.815 120.998 120.200 -0.028 0.000 2.058 20 E HA -0.210 4.140 4.350 -0.001 0.000 0.194 20 E C 2.141 178.760 176.600 0.033 0.000 0.997 20 E CA 1.479 57.889 56.400 0.017 0.000 0.801 20 E CB -0.294 29.447 29.700 0.068 0.000 0.746 20 E HN 0.479 nan 8.360 nan 0.000 0.450 21 I N 1.053 121.646 120.570 0.039 0.000 2.179 21 I HA -0.265 3.905 4.170 -0.001 0.000 0.242 21 I C 2.468 178.590 176.117 0.008 0.000 1.088 21 I CA 1.251 62.582 61.300 0.053 0.000 1.357 21 I CB -0.247 37.794 38.000 0.068 0.000 1.051 21 I HN 0.000 nan 8.210 nan 0.000 0.409 22 K N 0.786 121.167 120.400 -0.032 0.000 2.097 22 K HA -0.214 4.106 4.320 -0.001 0.000 0.206 22 K C 2.193 178.775 176.600 -0.031 0.000 1.049 22 K CA 1.151 57.415 56.287 -0.039 0.000 0.933 22 K CB -0.161 32.303 32.500 -0.060 0.000 0.717 22 K HN 0.223 nan 8.250 nan 0.000 0.442 23 K N 0.806 121.189 120.400 -0.029 0.000 2.103 23 K HA -0.143 4.177 4.320 -0.001 0.000 0.207 23 K C 1.765 178.352 176.600 -0.021 0.000 1.048 23 K CA 1.752 58.022 56.287 -0.028 0.000 0.930 23 K CB -0.017 32.466 32.500 -0.029 0.000 0.716 23 K HN 0.046 nan 8.250 nan 0.000 0.444 24 T N 0.760 115.310 114.554 -0.007 0.000 2.708 24 T HA -0.103 4.246 4.350 -0.001 0.000 0.266 24 T C 1.934 176.624 174.700 -0.017 0.000 1.037 24 T CA 1.384 63.482 62.100 -0.004 0.000 1.146 24 T CB -0.309 68.577 68.868 0.030 0.000 0.865 24 T HN 0.412 nan 8.240 nan 0.000 0.435 25 A N 1.404 124.218 122.820 -0.010 0.000 1.933 25 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 25 A C 2.207 179.773 177.584 -0.031 0.000 1.175 25 A CA 1.654 53.679 52.037 -0.019 0.000 0.628 25 A CB -0.557 18.433 19.000 -0.017 0.000 0.814 25 A HN 0.553 nan 8.150 nan 0.000 0.444 26 E N -0.352 119.829 120.200 -0.031 0.000 2.051 26 E HA -0.124 4.225 4.350 -0.001 0.000 0.192 26 E C 1.864 178.441 176.600 -0.039 0.000 0.991 26 E CA 1.366 57.745 56.400 -0.035 0.000 0.799 26 E CB -0.193 29.486 29.700 -0.035 0.000 0.748 26 E HN 0.617 nan 8.360 nan 0.000 0.449 27 L N -0.023 121.176 121.223 -0.040 0.000 2.307 27 L HA -0.014 4.326 4.340 -0.001 0.000 0.211 27 L C 2.312 179.148 176.870 -0.057 0.000 1.099 27 L CA 0.110 54.923 54.840 -0.045 0.000 0.816 27 L CB -0.093 41.941 42.059 -0.042 0.000 0.952 27 L HN 0.221 nan 8.230 nan 0.000 0.455 28 M N -0.315 119.248 119.600 -0.062 0.000 2.132 28 M HA -0.160 4.319 4.480 -0.001 0.000 0.263 28 M C 1.988 178.242 176.300 -0.076 0.000 1.065 28 M CA 1.660 56.910 55.300 -0.082 0.000 1.122 28 M CB -0.738 31.807 32.600 -0.091 0.000 1.365 28 M HN 0.232 nan 8.290 nan 0.000 0.411 29 E N 0.007 120.172 120.200 -0.059 0.000 2.150 29 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 29 E C 1.978 178.546 176.600 -0.052 0.000 0.985 29 E CA 1.061 57.429 56.400 -0.053 0.000 0.814 29 E CB 0.034 29.709 29.700 -0.042 0.000 0.752 29 E HN 0.251 nan 8.360 nan 0.000 0.466 30 K N 0.925 121.295 120.400 -0.050 0.000 2.167 30 K HA 0.003 4.323 4.320 -0.001 0.000 0.203 30 K C 1.811 178.379 176.600 -0.054 0.000 1.052 30 K CA 1.132 57.390 56.287 -0.047 0.000 0.956 30 K CB -0.134 32.341 32.500 -0.042 0.000 0.735 30 K HN 0.066 nan 8.250 nan 0.000 0.451 31 A N 0.825 123.606 122.820 -0.064 0.000 1.902 31 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 31 A C 2.392 179.928 177.584 -0.079 0.000 1.181 31 A CA 1.927 53.919 52.037 -0.074 0.000 0.623 31 A CB -1.073 17.873 19.000 -0.090 0.000 0.818 31 A HN 0.441 nan 8.150 nan 0.000 0.443 32 A N -0.357 122.414 122.820 -0.082 0.000 1.969 32 A HA 0.224 4.544 4.320 -0.001 0.000 0.218 32 A C 2.413 179.959 177.584 -0.063 0.000 1.169 32 A CA 1.822 53.810 52.037 -0.081 0.000 0.635 32 A CB -0.802 18.150 19.000 -0.081 0.000 0.810 32 A HN 1.029 nan 8.150 nan 0.000 0.445 33 A N -0.070 122.718 122.820 -0.053 0.000 2.014 33 A HA -0.078 4.242 4.320 -0.001 0.000 0.218 33 A C 1.717 179.276 177.584 -0.041 0.000 1.163 33 A CA 1.270 53.281 52.037 -0.043 0.000 0.652 33 A CB -0.370 18.607 19.000 -0.038 0.000 0.808 33 A HN 0.624 nan 8.150 nan 0.000 0.449 34 E N -1.083 119.090 120.200 -0.045 0.000 2.502 34 E HA 0.215 4.565 4.350 -0.001 0.000 0.194 34 E C 1.046 177.618 176.600 -0.047 0.000 1.062 34 E CA 0.235 56.610 56.400 -0.042 0.000 0.867 34 E CB -0.170 29.504 29.700 -0.043 0.000 0.888 34 E HN 0.719 nan 8.360 nan 0.000 0.510 35 G N 2.329 111.096 108.800 -0.054 0.000 2.143 35 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.248 35 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.248 35 G C 0.060 174.919 174.900 -0.068 0.000 0.991 35 G CA 0.122 45.188 45.100 -0.056 0.000 0.689 35 G HN 0.160 nan 8.290 nan 0.000 0.522 36 K N 0.283 120.636 120.400 -0.078 0.000 2.295 36 K HA 0.266 4.586 4.320 -0.001 0.000 0.270 36 K C -0.066 176.457 176.600 -0.129 0.000 1.011 36 K CA -0.286 55.943 56.287 -0.096 0.000 0.953 36 K CB 0.522 32.965 32.500 -0.096 0.000 0.956 36 K HN 0.149 nan 8.250 nan 0.000 0.477 37 D N 3.012 123.319 120.400 -0.156 0.000 2.402 37 D HA 0.111 4.751 4.640 -0.001 0.000 0.235 37 D C -1.375 174.745 176.300 -0.301 0.000 1.226 37 D CA -0.099 53.772 54.000 -0.215 0.000 0.918 37 D CB 0.207 40.876 40.800 -0.218 0.000 1.043 37 D HN -0.001 nan 8.370 nan 0.000 0.506 38 V N 5.939 125.681 119.914 -0.288 0.000 2.525 38 V HA 0.177 4.297 4.120 -0.001 0.000 0.299 38 V C 0.960 176.850 176.094 -0.340 0.000 1.034 38 V CA -0.747 61.356 62.300 -0.329 0.000 0.863 38 V CB 1.944 33.628 31.823 -0.231 0.000 0.999 38 V HN 0.363 nan 8.190 nan 0.000 0.423 39 K N 3.406 123.523 120.400 -0.471 0.000 2.098 39 K HA 0.266 4.585 4.320 -0.001 0.000 0.203 39 K C 0.697 177.169 176.600 -0.213 0.000 1.051 39 K CA 1.227 57.246 56.287 -0.446 0.000 0.957 39 K CB 0.126 32.057 32.500 -0.948 0.000 0.738 39 K HN 0.505 nan 8.250 nan 0.000 0.447 40 M N 2.714 122.183 119.600 -0.218 0.000 3.234 40 M HA 0.149 4.629 4.480 -0.001 0.000 0.211 40 M C -1.819 174.423 176.300 -0.097 0.000 1.149 40 M CA -1.171 54.076 55.300 -0.088 0.000 1.050 40 M CB 0.829 33.371 32.600 -0.097 0.000 1.281 40 M HN -0.199 nan 8.290 nan 0.000 0.574 41 P HA -0.086 nan 4.420 nan 0.000 0.226 41 P C 0.566 177.840 177.300 -0.043 0.000 1.153 41 P CA 1.167 64.219 63.100 -0.080 0.000 0.777 41 P CB 0.172 31.827 31.700 -0.075 0.000 0.794 42 K N -0.915 119.475 120.400 -0.017 0.000 2.358 42 K HA 0.207 4.526 4.320 -0.001 0.000 0.200 42 K C 2.070 178.685 176.600 0.026 0.000 1.030 42 K CA 0.261 56.547 56.287 -0.002 0.000 1.097 42 K CB -0.004 32.495 32.500 -0.002 0.000 0.862 42 K HN 0.047 nan 8.250 nan 0.000 0.534 43 G N 1.217 110.056 108.800 0.065 0.000 2.403 43 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.216 43 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.216 43 G C 1.522 176.531 174.900 0.181 0.000 1.154 43 G CA 0.819 46.030 45.100 0.185 0.000 0.784 43 G HN 0.293 nan 8.290 nan 0.000 0.538 44 A N 0.687 123.584 122.820 0.129 0.000 1.929 44 A HA 0.118 4.437 4.320 -0.001 0.000 0.216 44 A C 2.284 179.896 177.584 0.048 0.000 1.176 44 A CA 1.751 53.865 52.037 0.129 0.000 0.628 44 A CB -0.318 18.736 19.000 0.090 0.000 0.816 44 A HN 0.301 nan 8.150 nan 0.000 0.444 45 R N 0.072 120.580 120.500 0.013 0.000 2.120 45 R HA -0.059 4.280 4.340 -0.001 0.000 0.234 45 R C 2.006 178.280 176.300 -0.043 0.000 1.123 45 R CA 1.683 57.771 56.100 -0.018 0.000 0.975 45 R CB -0.837 29.449 30.300 -0.024 0.000 0.866 45 R HN 0.401 nan 8.270 nan 0.000 0.446 46 G N 0.646 109.415 108.800 -0.052 0.000 2.448 46 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.218 46 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.218 46 G C 1.269 176.073 174.900 -0.161 0.000 1.135 46 G CA 0.382 45.420 45.100 -0.103 0.000 0.784 46 G HN 0.279 nan 8.290 nan 0.000 0.543 47 L N 0.145 121.272 121.223 -0.160 0.000 2.005 47 L HA 0.042 4.382 4.340 -0.001 0.000 0.207 47 L C 2.666 179.508 176.870 -0.047 0.000 1.072 47 L CA 1.639 56.391 54.840 -0.147 0.000 0.744 47 L CB -0.917 41.099 42.059 -0.071 0.000 0.895 47 L HN 0.229 nan 8.230 nan 0.000 0.433 48 L N 0.946 122.156 121.223 -0.022 0.000 1.991 48 L HA -0.326 4.014 4.340 -0.001 0.000 0.221 48 L C 2.765 179.590 176.870 -0.074 0.000 1.079 48 L CA 2.279 57.095 54.840 -0.040 0.000 0.778 48 L CB -0.564 41.467 42.059 -0.046 0.000 0.893 48 L HN 0.256 nan 8.230 nan 0.000 0.437 49 K N -1.142 119.206 120.400 -0.087 0.000 2.032 49 K HA -0.294 4.025 4.320 -0.001 0.000 0.209 49 K C 2.132 178.653 176.600 -0.133 0.000 1.048 49 K CA 2.047 58.272 56.287 -0.103 0.000 0.927 49 K CB -0.319 32.119 32.500 -0.104 0.000 0.712 49 K HN 0.537 nan 8.250 nan 0.000 0.441 50 Q N 1.044 120.742 119.800 -0.171 0.000 2.170 50 Q HA -0.167 4.173 4.340 -0.001 0.000 0.203 50 Q C 2.049 177.958 176.000 -0.152 0.000 0.976 50 Q CA 1.084 56.743 55.803 -0.241 0.000 0.858 50 Q CB -0.031 28.492 28.738 -0.358 0.000 0.907 50 Q HN 0.203 nan 8.270 nan 0.000 0.433 51 L N 0.734 121.914 121.223 -0.072 0.000 2.109 51 L HA -0.070 4.269 4.340 -0.001 0.000 0.207 51 L C 2.110 178.993 176.870 0.021 0.000 1.086 51 L CA 2.087 56.943 54.840 0.027 0.000 0.760 51 L CB -0.463 41.630 42.059 0.058 0.000 0.910 51 L HN 0.298 nan 8.230 nan 0.000 0.437 52 E N 0.011 120.174 120.200 -0.062 0.000 2.077 52 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 52 E C 2.064 178.685 176.600 0.034 0.000 0.989 52 E CA 1.863 58.234 56.400 -0.049 0.000 0.800 52 E CB -0.394 29.261 29.700 -0.076 0.000 0.746 52 E HN 0.591 nan 8.360 nan 0.000 0.452 53 I N 0.036 120.589 120.570 -0.028 0.000 2.226 53 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 53 I C 2.366 178.524 176.117 0.068 0.000 1.100 53 I CA 1.163 62.434 61.300 -0.048 0.000 1.374 53 I CB -0.246 37.618 38.000 -0.228 0.000 1.057 53 I HN 0.051 nan 8.210 nan 0.000 0.413 54 S N -0.503 115.277 115.700 0.133 0.000 2.383 54 S HA -0.208 4.261 4.470 -0.001 0.000 0.229 54 S C 1.957 176.714 174.600 0.262 0.000 1.030 54 S CA 1.388 59.744 58.200 0.260 0.000 1.002 54 S CB -0.388 62.966 63.200 0.257 0.000 0.829 54 S HN 0.412 nan 8.310 nan 0.000 0.467 55 Y N 1.117 121.458 120.300 0.068 0.000 2.200 55 Y HA -0.143 4.407 4.550 -0.001 0.000 0.290 55 Y C 2.508 178.439 175.900 0.050 0.000 1.137 55 Y CA 1.208 59.348 58.100 0.065 0.000 1.163 55 Y CB -0.042 38.460 38.460 0.070 0.000 0.988 55 Y HN 0.092 nan 8.280 nan 0.000 0.518 56 K N 0.532 121.045 120.400 0.188 0.000 2.148 56 K HA -0.145 4.175 4.320 -0.001 0.000 0.204 56 K C 0.998 177.648 176.600 0.083 0.000 1.050 56 K CA 1.907 58.258 56.287 0.108 0.000 0.942 56 K CB -0.166 32.380 32.500 0.077 0.000 0.724 56 K HN 0.146 nan 8.250 nan 0.000 0.446 57 D N 0.468 120.931 120.400 0.105 0.000 2.348 57 D HA 0.005 4.645 4.640 -0.001 0.000 0.211 57 D C -0.309 176.019 176.300 0.047 0.000 0.998 57 D CA 0.344 54.398 54.000 0.091 0.000 0.873 57 D CB 0.199 41.097 40.800 0.162 0.000 0.925 57 D HN 0.201 nan 8.370 nan 0.000 0.524 58 K N 0.478 120.897 120.400 0.032 0.000 3.077 58 K HA -0.255 4.065 4.320 -0.001 0.000 0.264 58 K C -0.090 176.505 176.600 -0.008 0.000 1.008 58 K CA 0.667 56.945 56.287 -0.015 0.000 0.740 58 K CB -1.819 30.666 32.500 -0.025 0.000 1.273 58 K HN 0.394 nan 8.250 nan 0.000 0.477 59 K N -2.037 118.370 120.400 0.012 0.000 2.575 59 K HA 0.371 4.690 4.320 -0.001 0.000 0.279 59 K C -0.682 175.905 176.600 -0.021 0.000 0.969 59 K CA -0.990 55.284 56.287 -0.022 0.000 0.868 59 K CB 1.912 34.362 32.500 -0.083 0.000 1.457 59 K HN -0.062 nan 8.250 nan 0.000 0.426 60 T N 0.364 114.904 114.554 -0.024 0.000 2.930 60 T HA 0.073 4.423 4.350 -0.001 0.000 0.306 60 T C 0.029 174.618 174.700 -0.185 0.000 1.045 60 T CA -0.017 62.091 62.100 0.013 0.000 1.134 60 T CB 0.092 69.036 68.868 0.126 0.000 0.961 60 T HN 0.625 nan 8.240 nan 0.000 0.545 61 H N 3.291 122.268 119.070 -0.156 0.000 2.486 61 H HA 0.181 4.736 4.556 -0.001 0.000 0.284 61 H C -0.611 174.526 175.328 -0.318 0.000 1.103 61 H CA -0.308 55.596 56.048 -0.240 0.000 1.089 61 H CB 0.166 29.742 29.762 -0.310 0.000 1.603 61 H HN 0.582 nan 8.280 nan 0.000 0.557 62 W N 2.737 124.116 121.300 0.131 0.000 2.438 62 W HA 0.310 4.969 4.660 -0.001 0.000 0.324 62 W C 0.345 176.929 176.519 0.108 0.000 1.119 62 W CA -0.824 56.600 57.345 0.132 0.000 1.221 62 W CB 1.172 30.705 29.460 0.121 0.000 1.253 62 W HN -0.002 nan 8.180 nan 0.000 0.555 63 K N 0.966 121.607 120.400 0.400 0.000 2.350 63 K HA 0.460 4.780 4.320 -0.001 0.000 0.241 63 K C -0.267 176.515 176.600 0.303 0.000 0.994 63 K CA -1.045 55.417 56.287 0.291 0.000 0.839 63 K CB 1.179 33.834 32.500 0.258 0.000 1.244 63 K HN 0.415 nan 8.250 nan 0.000 0.443 64 H N -0.150 119.026 119.070 0.176 0.000 3.016 64 H HA -0.007 4.548 4.556 -0.001 0.000 0.345 64 H C 0.320 175.765 175.328 0.195 0.000 1.066 64 H CA 1.241 57.381 56.048 0.154 0.000 1.390 64 H CB 0.818 30.636 29.762 0.093 0.000 1.344 64 H HN 0.791 nan 8.280 nan 0.000 0.605 65 G N 1.042 110.028 108.800 0.309 0.000 2.389 65 G HA2 0.394 4.354 3.960 -0.001 0.000 0.317 65 G HA3 0.394 4.354 3.960 -0.001 0.000 0.317 65 G C 0.248 175.277 174.900 0.214 0.000 1.137 65 G CA -0.149 45.170 45.100 0.365 0.000 0.870 65 G HN 0.693 nan 8.290 nan 0.000 0.496 66 G N 0.048 108.942 108.800 0.156 0.000 2.614 66 G HA2 0.369 4.328 3.960 -0.001 0.000 0.239 66 G HA3 0.369 4.328 3.960 -0.001 0.000 0.239 66 G C 0.201 175.149 174.900 0.079 0.000 1.240 66 G CA -0.555 44.576 45.100 0.051 0.000 0.842 66 G HN 0.467 nan 8.290 nan 0.000 0.584 67 I N 0.474 121.056 120.570 0.019 0.000 2.496 67 I HA 0.285 4.454 4.170 -0.001 0.000 0.285 67 I C 0.429 176.516 176.117 -0.049 0.000 1.080 67 I CA -0.234 61.058 61.300 -0.012 0.000 1.404 67 I CB 0.625 38.620 38.000 -0.008 0.000 1.403 67 I HN 0.081 nan 8.210 nan 0.000 0.539 68 V N 5.958 125.816 119.914 -0.093 0.000 3.087 68 V HA 0.797 4.916 4.120 -0.001 0.000 0.306 68 V C -0.523 175.513 176.094 -0.096 0.000 1.187 68 V CA -0.112 62.110 62.300 -0.131 0.000 0.999 68 V CB 2.545 34.171 31.823 -0.328 0.000 1.049 68 V HN 1.058 nan 8.190 nan 0.000 0.431 69 S N 3.089 118.746 115.700 -0.070 0.000 2.655 69 S HA 0.729 5.198 4.470 -0.001 0.000 0.266 69 S C -0.822 173.736 174.600 -0.070 0.000 1.149 69 S CA -0.189 57.976 58.200 -0.059 0.000 0.818 69 S CB 1.171 64.347 63.200 -0.041 0.000 1.130 69 S HN 1.817 nan 8.310 nan 0.000 0.476 70 V N -0.553 119.289 119.914 -0.120 0.000 2.997 70 V HA 0.786 4.906 4.120 -0.001 0.000 0.311 70 V C 0.295 176.261 176.094 -0.214 0.000 1.066 70 V CA -0.977 61.207 62.300 -0.193 0.000 1.039 70 V CB 0.954 32.527 31.823 -0.417 0.000 1.081 70 V HN 0.879 nan 8.190 nan 0.000 0.467 71 V N 3.396 123.205 119.914 -0.175 0.000 2.458 71 V HA 0.470 4.590 4.120 -0.001 0.000 0.287 71 V C 1.573 177.511 176.094 -0.259 0.000 1.009 71 V CA 1.452 63.661 62.300 -0.150 0.000 1.091 71 V CB -0.648 31.125 31.823 -0.083 0.000 0.960 71 V HN 1.701 nan 8.190 nan 0.000 0.476 72 G N 3.831 112.527 108.800 -0.174 0.000 2.201 72 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.212 72 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.212 72 G C -0.243 174.671 174.900 0.024 0.000 0.994 72 G CA -0.288 44.735 45.100 -0.129 0.000 0.644 72 G HN 0.539 nan 8.290 nan 0.000 0.508 73 Y N -0.340 119.879 120.300 -0.136 0.000 2.549 73 Y HA 0.690 5.239 4.550 -0.001 0.000 0.339 73 Y C 1.292 177.129 175.900 -0.106 0.000 1.053 73 Y CA -0.991 57.028 58.100 -0.135 0.000 1.105 73 Y CB 1.682 40.021 38.460 -0.201 0.000 1.258 73 Y HN 0.118 nan 8.280 nan 0.000 0.478 74 G N -0.657 108.189 108.800 0.078 0.000 2.848 74 G HA2 0.427 4.386 3.960 -0.001 0.000 0.213 74 G HA3 0.427 4.386 3.960 -0.001 0.000 0.213 74 G C 0.347 175.236 174.900 -0.018 0.000 1.101 74 G CA 0.470 45.571 45.100 0.002 0.000 0.778 74 G HN 0.922 nan 8.290 nan 0.000 0.536 75 G N -2.624 106.161 108.800 -0.025 0.000 3.022 75 G HA2 0.550 4.510 3.960 -0.001 0.000 0.284 75 G HA3 0.550 4.510 3.960 -0.001 0.000 0.284 75 G C 0.622 175.501 174.900 -0.036 0.000 1.375 75 G CA -0.068 45.007 45.100 -0.042 0.000 0.902 75 G HN 1.204 nan 8.290 nan 0.000 0.538 76 G N -2.451 106.318 108.800 -0.050 0.000 2.254 76 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.225 76 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.225 76 G C 0.029 174.904 174.900 -0.043 0.000 1.003 76 G CA 0.482 45.553 45.100 -0.049 0.000 0.622 76 G HN 1.580 nan 8.290 nan 0.000 0.507 77 V N 3.068 122.960 119.914 -0.037 0.000 2.444 77 V HA 0.589 4.709 4.120 -0.001 0.000 0.294 77 V C 0.064 176.131 176.094 -0.045 0.000 1.022 77 V CA -1.066 61.214 62.300 -0.034 0.000 0.850 77 V CB 1.778 33.579 31.823 -0.035 0.000 0.992 77 V HN 0.261 nan 8.190 nan 0.000 0.426 78 I N 4.152 124.702 120.570 -0.034 0.000 2.301 78 I HA 0.339 4.509 4.170 -0.001 0.000 0.292 78 I C 1.139 177.225 176.117 -0.052 0.000 1.046 78 I CA 0.159 61.437 61.300 -0.036 0.000 1.282 78 I CB 0.850 38.833 38.000 -0.028 0.000 1.409 78 I HN 0.725 nan 8.210 nan 0.000 0.484 79 G N 6.117 114.846 108.800 -0.119 0.000 2.365 79 G HA2 0.317 4.277 3.960 -0.001 0.000 0.249 79 G HA3 0.317 4.277 3.960 -0.001 0.000 0.249 79 G C -0.075 174.851 174.900 0.042 0.000 1.288 79 G CA -0.208 44.740 45.100 -0.252 0.000 0.887 79 G HN 0.572 nan 8.290 nan 0.000 0.524 80 R N 1.161 121.767 120.500 0.175 0.000 2.564 80 R HA 0.516 4.856 4.340 -0.001 0.000 0.284 80 R C -1.938 174.338 176.300 -0.039 0.000 1.031 80 R CA -0.951 55.174 56.100 0.042 0.000 0.904 80 R CB 0.969 31.158 30.300 -0.185 0.000 1.199 80 R HN 0.541 nan 8.270 nan 0.000 0.443 81 Y N 1.046 121.578 120.300 0.387 0.000 2.391 81 Y HA 0.479 5.029 4.550 -0.001 0.000 0.341 81 Y C 0.248 176.511 175.900 0.605 0.000 0.965 81 Y CA -0.595 57.785 58.100 0.467 0.000 1.067 81 Y CB 2.580 41.240 38.460 0.332 0.000 1.199 81 Y HN 0.569 nan 8.280 nan 0.000 0.450 82 S N 0.954 117.051 115.700 0.661 0.000 2.586 82 S HA 0.107 4.577 4.470 -0.001 0.000 0.274 82 S C 0.599 175.328 174.600 0.216 0.000 1.281 82 S CA -0.657 57.724 58.200 0.302 0.000 1.035 82 S CB 0.485 63.662 63.200 -0.038 0.000 0.962 82 S HN 0.795 nan 8.310 nan 0.000 0.512 83 D N 3.216 123.691 120.400 0.126 0.000 2.340 83 D HA 0.036 4.676 4.640 -0.001 0.000 0.220 83 D C 0.773 177.122 176.300 0.082 0.000 1.039 83 D CA 0.445 54.524 54.000 0.131 0.000 0.866 83 D CB -0.223 40.659 40.800 0.137 0.000 0.913 83 D HN 0.471 nan 8.370 nan 0.000 0.523 84 L N -0.232 120.995 121.223 0.007 0.000 2.910 84 L HA 0.422 4.762 4.340 -0.001 0.000 0.252 84 L C 2.049 178.896 176.870 -0.038 0.000 1.195 84 L CA -0.168 54.639 54.840 -0.056 0.000 1.003 84 L CB 0.745 42.687 42.059 -0.195 0.000 1.328 84 L HN 0.151 nan 8.230 nan 0.000 0.540 85 G N 0.103 108.916 108.800 0.022 0.000 2.470 85 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.220 85 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.220 85 G C 1.324 176.235 174.900 0.018 0.000 1.121 85 G CA 0.792 45.917 45.100 0.042 0.000 0.766 85 G HN 0.553 nan 8.290 nan 0.000 0.553 86 E N -0.394 119.813 120.200 0.013 0.000 2.190 86 E HA -0.027 4.322 4.350 -0.001 0.000 0.191 86 E C 2.219 178.811 176.600 -0.013 0.000 0.978 86 E CA 0.405 56.808 56.400 0.005 0.000 0.839 86 E CB -0.252 29.455 29.700 0.012 0.000 0.787 86 E HN 0.504 nan 8.360 nan 0.000 0.473 87 Q N 0.053 119.836 119.800 -0.027 0.000 2.172 87 Q HA 0.032 4.372 4.340 -0.001 0.000 0.200 87 Q C 0.336 176.304 176.000 -0.053 0.000 0.964 87 Q CA 0.833 56.610 55.803 -0.043 0.000 0.855 87 Q CB 0.377 29.078 28.738 -0.062 0.000 0.918 87 Q HN 0.332 nan 8.270 nan 0.000 0.444 88 I N 0.414 120.949 120.570 -0.058 0.000 2.796 88 I HA 0.186 4.355 4.170 -0.001 0.000 0.279 88 I C -2.224 173.867 176.117 -0.044 0.000 1.289 88 I CA -1.508 59.752 61.300 -0.066 0.000 1.021 88 I CB 1.701 39.635 38.000 -0.109 0.000 1.414 88 I HN -0.100 nan 8.210 nan 0.000 0.562 89 P HA -0.169 nan 4.420 nan 0.000 0.220 89 P C 1.450 178.744 177.300 -0.010 0.000 1.148 89 P CA 1.083 64.174 63.100 -0.016 0.000 0.803 89 P CB 0.133 31.823 31.700 -0.016 0.000 0.782 90 E N 0.430 120.628 120.200 -0.005 0.000 2.265 90 E HA -0.104 4.245 4.350 -0.001 0.000 0.196 90 E C 1.298 177.940 176.600 0.070 0.000 0.996 90 E CA 1.473 57.889 56.400 0.028 0.000 0.832 90 E CB -0.950 28.763 29.700 0.022 0.000 0.756 90 E HN 0.279 nan 8.360 nan 0.000 0.491 91 V N -1.954 117.970 119.914 0.016 0.000 3.271 91 V HA 0.202 4.321 4.120 -0.001 0.000 0.327 91 V C 1.829 178.025 176.094 0.171 0.000 1.389 91 V CA 0.269 62.595 62.300 0.043 0.000 1.156 91 V CB 0.024 31.727 31.823 -0.199 0.000 1.103 91 V HN 0.039 nan 8.190 nan 0.000 0.453 92 E N 0.859 121.129 120.200 0.116 0.000 2.070 92 E HA -0.190 4.159 4.350 -0.001 0.000 0.197 92 E C 0.183 177.020 176.600 0.393 0.000 1.004 92 E CA 1.316 57.833 56.400 0.195 0.000 0.805 92 E CB 0.054 29.793 29.700 0.065 0.000 0.744 92 E HN 0.805 nan 8.360 nan 0.000 0.451 93 H N -1.646 117.488 119.070 0.106 0.000 2.466 93 H HA 0.325 4.880 4.556 -0.001 0.000 0.338 93 H C -1.353 173.889 175.328 -0.144 0.000 1.091 93 H CA -0.778 55.126 56.048 -0.240 0.000 1.207 93 H CB 0.959 30.512 29.762 -0.348 0.000 1.466 93 H HN 0.051 nan 8.280 nan 0.000 0.493 94 F N 4.243 123.964 119.950 -0.382 0.000 2.946 94 F HA 0.164 4.690 4.527 -0.001 0.000 0.375 94 F C -0.788 174.859 175.800 -0.255 0.000 1.320 94 F CA -0.471 57.396 58.000 -0.221 0.000 1.181 94 F CB 0.057 39.080 39.000 0.039 0.000 2.051 94 F HN 0.534 nan 8.300 nan 0.000 0.622 95 H N 0.336 119.331 119.070 -0.124 0.000 2.547 95 H HA 0.454 5.009 4.556 -0.001 0.000 0.362 95 H C 0.429 175.702 175.328 -0.091 0.000 1.181 95 H CA -0.236 55.735 56.048 -0.128 0.000 1.376 95 H CB 0.913 30.618 29.762 -0.094 0.000 1.488 95 H HN 0.350 nan 8.280 nan 0.000 0.583 96 T N -0.728 113.854 114.554 0.046 0.000 2.907 96 T HA 0.603 4.952 4.350 -0.001 0.000 0.284 96 T C 0.338 175.048 174.700 0.016 0.000 1.004 96 T CA -1.009 61.095 62.100 0.007 0.000 1.063 96 T CB 0.829 69.677 68.868 -0.034 0.000 0.992 96 T HN 0.404 nan 8.240 nan 0.000 0.483 97 M N 2.750 122.336 119.600 -0.024 0.000 2.125 97 M HA 0.395 4.875 4.480 -0.001 0.000 0.321 97 M C -0.038 176.165 176.300 -0.161 0.000 0.983 97 M CA -0.669 54.596 55.300 -0.058 0.000 0.934 97 M CB 1.924 34.520 32.600 -0.007 0.000 1.542 97 M HN 0.456 nan 8.290 nan 0.000 0.424 98 R N 3.194 123.617 120.500 -0.128 0.000 2.267 98 R HA 0.443 4.783 4.340 -0.001 0.000 0.319 98 R C -0.793 175.401 176.300 -0.178 0.000 1.067 98 R CA -0.370 55.640 56.100 -0.149 0.000 0.936 98 R CB 0.576 30.826 30.300 -0.084 0.000 1.006 98 R HN 0.507 nan 8.270 nan 0.000 0.452 99 I N 2.892 123.302 120.570 -0.267 0.000 2.330 99 I HA 0.093 4.263 4.170 -0.001 0.000 0.289 99 I C 0.398 176.497 176.117 -0.031 0.000 1.001 99 I CA -1.310 59.857 61.300 -0.222 0.000 1.193 99 I CB 0.784 38.454 38.000 -0.550 0.000 1.345 99 I HN 0.520 nan 8.210 nan 0.000 0.461 100 N N 7.018 125.755 118.700 0.062 0.000 2.411 100 N HA -0.047 4.692 4.740 -0.001 0.000 0.265 100 N C 0.121 175.736 175.510 0.176 0.000 1.266 100 N CA 0.033 53.129 53.050 0.077 0.000 0.889 100 N CB 0.842 39.364 38.487 0.058 0.000 1.069 100 N HN 0.526 nan 8.380 nan 0.000 0.476 101 Q N 4.055 123.924 119.800 0.115 0.000 2.368 101 Q HA 0.433 4.773 4.340 -0.001 0.000 0.237 101 Q C -2.547 173.432 176.000 -0.034 0.000 0.987 101 Q CA -1.366 54.521 55.803 0.139 0.000 0.896 101 Q CB -0.198 28.565 28.738 0.041 0.000 1.241 101 Q HN 0.324 nan 8.270 nan 0.000 0.485 102 P HA 0.073 nan 4.420 nan 0.000 0.272 102 P C -0.605 176.549 177.300 -0.243 0.000 1.223 102 P CA -0.117 62.873 63.100 -0.183 0.000 0.784 102 P CB 0.449 31.998 31.700 -0.253 0.000 0.923 103 S N 1.228 116.833 115.700 -0.160 0.000 2.561 103 S HA 0.239 4.708 4.470 -0.001 0.000 0.294 103 S C 1.513 176.020 174.600 -0.156 0.000 1.294 103 S CA 0.968 59.051 58.200 -0.196 0.000 1.055 103 S CB -0.752 62.402 63.200 -0.077 0.000 0.819 103 S HN 0.942 nan 8.310 nan 0.000 0.503 104 G N 2.953 111.530 108.800 -0.372 0.000 2.321 104 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.287 104 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.287 104 G C 0.276 175.101 174.900 -0.125 0.000 1.018 104 G CA 0.218 45.163 45.100 -0.258 0.000 0.855 104 G HN 0.903 nan 8.290 nan 0.000 0.507 105 W N -2.804 118.422 121.300 -0.124 0.000 6.719 105 W HA -0.190 4.470 4.660 -0.001 0.000 0.406 105 W C 0.131 176.535 176.519 -0.191 0.000 1.551 105 W CA 0.284 57.523 57.345 -0.177 0.000 1.103 105 W CB -2.581 26.801 29.460 -0.130 0.000 2.735 105 W HN 0.404 nan 8.180 nan 0.000 1.586 106 F N 0.571 120.491 119.950 -0.049 0.000 2.411 106 F HA 0.492 5.018 4.527 -0.001 0.000 0.350 106 F C 0.636 176.361 175.800 -0.125 0.000 1.114 106 F CA -0.187 57.812 58.000 -0.002 0.000 1.135 106 F CB 0.558 39.543 39.000 -0.025 0.000 1.120 106 F HN -0.205 nan 8.300 nan 0.000 0.495 107 Y N 0.083 120.593 120.300 0.350 0.000 2.576 107 Y HA 0.520 5.070 4.550 -0.001 0.000 0.346 107 Y C -0.076 175.959 175.900 0.225 0.000 1.018 107 Y CA -1.179 57.099 58.100 0.297 0.000 1.050 107 Y CB 2.113 40.760 38.460 0.312 0.000 1.280 107 Y HN 0.516 nan 8.280 nan 0.000 0.474 108 S N -1.734 114.181 115.700 0.359 0.000 2.638 108 S HA 0.294 4.764 4.470 -0.001 0.000 0.298 108 S C 0.781 175.521 174.600 0.233 0.000 1.111 108 S CA -0.051 58.294 58.200 0.240 0.000 1.027 108 S CB 1.388 64.689 63.200 0.168 0.000 1.064 108 S HN 0.803 nan 8.310 nan 0.000 0.525 109 T N -0.994 113.653 114.554 0.155 0.000 2.867 109 T HA -0.092 4.257 4.350 -0.001 0.000 0.268 109 T C 1.524 176.297 174.700 0.123 0.000 1.057 109 T CA 1.153 63.321 62.100 0.113 0.000 1.136 109 T CB -0.458 68.452 68.868 0.069 0.000 0.874 109 T HN 0.667 nan 8.240 nan 0.000 0.466 110 K N 1.517 121.997 120.400 0.134 0.000 2.057 110 K HA -0.005 4.315 4.320 -0.001 0.000 0.207 110 K C 2.622 179.340 176.600 0.197 0.000 1.049 110 K CA 1.274 57.642 56.287 0.136 0.000 0.931 110 K CB -0.605 31.964 32.500 0.116 0.000 0.714 110 K HN 0.424 nan 8.250 nan 0.000 0.440 111 A N 1.350 124.334 122.820 0.273 0.000 1.902 111 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 111 A C 2.141 179.963 177.584 0.397 0.000 1.181 111 A CA 1.182 53.481 52.037 0.436 0.000 0.623 111 A CB -0.511 18.837 19.000 0.581 0.000 0.818 111 A HN 0.309 nan 8.150 nan 0.000 0.443 112 L N -1.351 120.026 121.223 0.256 0.000 2.093 112 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 112 L C 2.814 179.737 176.870 0.088 0.000 1.085 112 L CA 1.299 56.197 54.840 0.096 0.000 0.755 112 L CB -0.405 41.631 42.059 -0.039 0.000 0.904 112 L HN 0.322 nan 8.230 nan 0.000 0.435 113 R N -0.236 120.324 120.500 0.100 0.000 2.115 113 R HA -0.090 4.250 4.340 -0.001 0.000 0.230 113 R C 2.332 178.699 176.300 0.111 0.000 1.111 113 R CA 1.088 57.237 56.100 0.082 0.000 0.976 113 R CB -0.485 29.857 30.300 0.070 0.000 0.870 113 R HN 0.425 nan 8.270 nan 0.000 0.445 114 G N 0.772 109.665 108.800 0.154 0.000 2.394 114 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.214 114 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.214 114 G C 1.382 176.403 174.900 0.202 0.000 1.176 114 G CA 0.228 45.437 45.100 0.181 0.000 0.786 114 G HN 0.115 nan 8.290 nan 0.000 0.533 115 L N 0.134 121.469 121.223 0.187 0.000 2.043 115 L HA -0.204 4.136 4.340 -0.001 0.000 0.212 115 L C 3.001 180.035 176.870 0.273 0.000 1.075 115 L CA 1.118 56.100 54.840 0.236 0.000 0.752 115 L CB -0.493 41.612 42.059 0.076 0.000 0.891 115 L HN 0.281 nan 8.230 nan 0.000 0.432 116 C N -0.625 118.776 119.300 0.168 0.000 2.457 116 C HA -0.103 4.356 4.460 -0.001 0.000 0.278 116 C C 2.383 177.434 174.990 0.101 0.000 1.309 116 C CA 0.246 59.336 59.018 0.120 0.000 1.735 116 C CB -0.737 27.037 27.740 0.056 0.000 1.992 116 C HN 0.544 nan 8.230 nan 0.000 0.493 117 D N 0.926 121.389 120.400 0.106 0.000 2.117 117 D HA -0.098 4.541 4.640 -0.001 0.000 0.197 117 D C 2.189 178.554 176.300 0.108 0.000 0.987 117 D CA 1.084 55.130 54.000 0.077 0.000 0.829 117 D CB -0.528 40.319 40.800 0.078 0.000 0.961 117 D HN 0.269 nan 8.370 nan 0.000 0.460 118 V N 0.369 120.412 119.914 0.215 0.000 2.295 118 V HA -0.208 3.912 4.120 -0.001 0.000 0.246 118 V C 2.170 178.477 176.094 0.355 0.000 1.049 118 V CA 1.402 63.907 62.300 0.341 0.000 1.024 118 V CB -0.576 31.516 31.823 0.449 0.000 0.648 118 V HN 0.410 nan 8.190 nan 0.000 0.447 119 W N 0.931 122.183 121.300 -0.079 0.000 2.467 119 W HA -0.130 4.530 4.660 -0.001 0.000 0.275 119 W C 2.413 178.792 176.519 -0.233 0.000 1.239 119 W CA 1.364 58.488 57.345 -0.369 0.000 1.266 119 W CB 0.259 29.130 29.460 -0.982 0.000 1.112 119 W HN 0.435 nan 8.180 nan 0.000 0.576 120 E N 1.071 121.189 120.200 -0.136 0.000 2.150 120 E HA -0.266 4.084 4.350 -0.001 0.000 0.193 120 E C 2.160 178.563 176.600 -0.328 0.000 0.985 120 E CA 1.161 57.411 56.400 -0.250 0.000 0.814 120 E CB -0.253 29.366 29.700 -0.135 0.000 0.752 120 E HN 0.169 nan 8.360 nan 0.000 0.466 121 K N -0.613 119.593 120.400 -0.322 0.000 2.116 121 K HA -0.108 4.211 4.320 -0.001 0.000 0.203 121 K C 1.025 177.147 176.600 -0.797 0.000 1.052 121 K CA 1.266 57.198 56.287 -0.591 0.000 0.952 121 K CB -0.021 32.051 32.500 -0.713 0.000 0.729 121 K HN 0.215 nan 8.250 nan 0.000 0.446 122 W N -0.048 121.057 121.300 -0.326 0.000 2.998 122 W HA 0.299 4.959 4.660 -0.001 0.000 0.336 122 W C 0.766 176.957 176.519 -0.547 0.000 1.112 122 W CA -0.474 56.633 57.345 -0.397 0.000 1.682 122 W CB 0.928 30.345 29.460 -0.072 0.000 1.065 122 W HN 0.094 nan 8.180 nan 0.000 0.570 123 G N -0.406 107.910 108.800 -0.808 0.000 3.086 123 G HA2 0.302 4.262 3.960 -0.001 0.000 0.282 123 G HA3 0.302 4.262 3.960 -0.001 0.000 0.282 123 G C 0.600 174.863 174.900 -1.060 0.000 1.343 123 G CA 0.168 44.406 45.100 -1.437 0.000 0.895 123 G HN -0.127 nan 8.290 nan 0.000 0.557 124 S N -1.911 113.235 115.700 -0.923 0.000 2.406 124 S HA 0.310 4.780 4.470 -0.001 0.000 0.228 124 S C 1.838 176.260 174.600 -0.297 0.000 1.020 124 S CA 1.456 59.450 58.200 -0.344 0.000 0.965 124 S CB 0.017 63.217 63.200 0.000 0.000 0.798 124 S HN 2.517 nan 8.310 nan 0.000 0.488 125 G N 0.389 108.907 108.800 -0.471 0.000 2.184 125 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.206 125 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.206 125 G C -0.120 174.881 174.900 0.169 0.000 0.995 125 G CA -0.025 44.979 45.100 -0.160 0.000 0.651 125 G HN 0.474 nan 8.290 nan 0.000 0.511 126 L N 1.640 123.055 121.223 0.320 0.000 2.343 126 L HA 0.782 5.121 4.340 -0.001 0.000 0.275 126 L C 0.817 177.915 176.870 0.380 0.000 1.056 126 L CA 0.119 55.154 54.840 0.327 0.000 0.804 126 L CB 1.827 44.078 42.059 0.320 0.000 1.203 126 L HN 0.456 nan 8.230 nan 0.000 0.440 127 T N -0.833 113.870 114.554 0.248 0.000 2.821 127 T HA 0.431 4.781 4.350 -0.001 0.000 0.306 127 T C -0.954 173.836 174.700 0.150 0.000 1.313 127 T CA -1.075 61.129 62.100 0.173 0.000 1.012 127 T CB 1.706 70.754 68.868 0.299 0.000 1.298 127 T HN 0.538 nan 8.240 nan 0.000 0.502 128 N N -0.195 118.522 118.700 0.030 0.000 2.342 128 N HA 0.623 5.362 4.740 -0.001 0.000 0.293 128 N C -1.797 173.575 175.510 -0.230 0.000 1.026 128 N CA -0.669 52.379 53.050 -0.004 0.000 0.857 128 N CB 1.618 40.102 38.487 -0.005 0.000 1.256 128 N HN 0.510 nan 8.380 nan 0.000 0.484 129 F N 1.941 121.742 119.950 -0.250 0.000 2.451 129 F HA 0.356 4.883 4.527 -0.001 0.000 0.367 129 F C -0.236 175.346 175.800 -0.363 0.000 1.100 129 F CA -0.443 57.188 58.000 -0.615 0.000 1.171 129 F CB 0.308 39.005 39.000 -0.505 0.000 1.405 129 F HN 0.509 nan 8.300 nan 0.000 0.482 130 H N -0.282 118.744 119.070 -0.073 0.000 2.855 130 H HA 0.638 5.194 4.556 -0.001 0.000 0.363 130 H C 0.435 175.732 175.328 -0.053 0.000 1.185 130 H CA -0.799 55.189 56.048 -0.101 0.000 1.174 130 H CB 1.339 31.044 29.762 -0.094 0.000 1.857 130 H HN 0.493 nan 8.280 nan 0.000 0.565 131 G N -0.408 108.453 108.800 0.100 0.000 2.594 131 G HA2 0.102 4.062 3.960 -0.001 0.000 0.243 131 G HA3 0.102 4.062 3.960 -0.001 0.000 0.243 131 G C 1.034 175.993 174.900 0.097 0.000 1.229 131 G CA 0.183 45.321 45.100 0.064 0.000 0.843 131 G HN 0.570 nan 8.290 nan 0.000 0.578 132 S N -0.110 115.628 115.700 0.063 0.000 2.423 132 S HA -0.120 4.350 4.470 -0.001 0.000 0.231 132 S C 2.370 177.029 174.600 0.098 0.000 1.014 132 S CA 1.933 60.172 58.200 0.065 0.000 0.965 132 S CB -0.272 62.950 63.200 0.036 0.000 0.785 132 S HN 0.635 nan 8.310 nan 0.000 0.495 133 T N -0.135 114.474 114.554 0.091 0.000 2.904 133 T HA 0.251 4.601 4.350 -0.001 0.000 0.267 133 T C 1.554 176.361 174.700 0.178 0.000 1.059 133 T CA 1.176 63.333 62.100 0.096 0.000 1.137 133 T CB -0.217 68.680 68.868 0.049 0.000 0.879 133 T HN 0.654 nan 8.240 nan 0.000 0.467 134 G N 0.722 109.673 108.800 0.252 0.000 2.977 134 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.211 134 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.211 134 G C -0.453 174.701 174.900 0.423 0.000 0.994 134 G CA -0.439 44.945 45.100 0.474 0.000 0.795 134 G HN 0.478 nan 8.290 nan 0.000 0.518 135 D N 0.547 121.076 120.400 0.214 0.000 2.357 135 D HA 0.512 5.152 4.640 -0.001 0.000 0.242 135 D C 0.758 177.168 176.300 0.183 0.000 1.153 135 D CA 0.027 54.113 54.000 0.144 0.000 0.918 135 D CB 1.226 42.039 40.800 0.021 0.000 1.181 135 D HN 0.264 nan 8.370 nan 0.000 0.435 136 I N 1.613 122.221 120.570 0.065 0.000 2.529 136 I HA 0.093 4.262 4.170 -0.001 0.000 0.284 136 I C -0.209 175.726 176.117 -0.303 0.000 1.082 136 I CA -0.219 60.932 61.300 -0.249 0.000 1.406 136 I CB 0.486 38.200 38.000 -0.476 0.000 1.405 136 I HN 0.109 nan 8.210 nan 0.000 0.548 137 I N 6.719 127.120 120.570 -0.281 0.000 2.339 137 I HA 0.254 4.423 4.170 -0.001 0.000 0.290 137 I C -0.292 175.753 176.117 -0.120 0.000 0.994 137 I CA -0.299 60.901 61.300 -0.167 0.000 1.191 137 I CB 0.600 38.549 38.000 -0.085 0.000 1.343 137 I HN 0.420 nan 8.210 nan 0.000 0.458 138 F N 6.683 126.309 119.950 -0.540 0.000 2.335 138 F HA 0.216 4.742 4.527 -0.001 0.000 0.365 138 F C 0.159 175.631 175.800 -0.547 0.000 1.122 138 F CA -0.921 56.441 58.000 -1.064 0.000 1.151 138 F CB 1.137 39.226 39.000 -1.518 0.000 1.282 138 F HN 0.245 nan 8.300 nan 0.000 0.513 139 L N 5.123 126.373 121.223 0.046 0.000 2.288 139 L HA 0.601 4.940 4.340 -0.001 0.000 0.283 139 L C -0.001 176.918 176.870 0.082 0.000 1.072 139 L CA -0.393 54.522 54.840 0.125 0.000 0.862 139 L CB 0.187 42.345 42.059 0.165 0.000 1.245 139 L HN 0.645 nan 8.230 nan 0.000 0.432 140 G N 2.077 110.750 108.800 -0.211 0.000 2.992 140 G HA2 0.121 4.080 3.960 -0.001 0.000 0.677 140 G HA3 0.121 4.080 3.960 -0.001 0.000 0.677 140 G C -0.464 174.078 174.900 -0.597 0.000 1.191 140 G CA -0.202 44.127 45.100 -1.284 0.000 1.178 140 G HN 0.859 nan 8.290 nan 0.000 0.506 141 T N 0.547 114.935 114.554 -0.276 0.000 2.787 141 T HA 0.785 5.134 4.350 -0.001 0.000 0.297 141 T C 0.109 174.765 174.700 -0.074 0.000 1.221 141 T CA -0.678 61.404 62.100 -0.029 0.000 1.006 141 T CB 1.312 70.340 68.868 0.266 0.000 1.328 141 T HN 0.675 nan 8.240 nan 0.000 0.509 142 R N 0.601 121.130 120.500 0.050 0.000 2.674 142 R HA 0.543 4.883 4.340 -0.001 0.000 0.266 142 R C 1.418 177.748 176.300 0.049 0.000 1.016 142 R CA -0.693 55.376 56.100 -0.052 0.000 1.062 142 R CB 0.912 31.095 30.300 -0.195 0.000 1.142 142 R HN 0.599 nan 8.270 nan 0.000 0.517 143 S N 1.486 117.300 115.700 0.190 0.000 2.359 143 S HA -0.179 4.290 4.470 -0.001 0.000 0.224 143 S C 1.267 175.909 174.600 0.069 0.000 1.035 143 S CA 1.784 60.106 58.200 0.203 0.000 1.018 143 S CB -0.193 63.122 63.200 0.191 0.000 0.876 143 S HN 0.590 nan 8.310 nan 0.000 0.448 144 E N 0.329 120.499 120.200 -0.050 0.000 2.396 144 E HA -0.129 4.221 4.350 -0.001 0.000 0.200 144 E C 0.807 177.422 176.600 0.026 0.000 1.023 144 E CA 0.943 57.296 56.400 -0.077 0.000 0.857 144 E CB -0.293 29.317 29.700 -0.150 0.000 0.775 144 E HN 0.628 nan 8.360 nan 0.000 0.525 145 Y N -0.593 119.775 120.300 0.113 0.000 2.444 145 Y HA 0.301 4.851 4.550 -0.001 0.000 0.249 145 Y C 1.506 177.374 175.900 -0.052 0.000 1.134 145 Y CA -0.692 57.446 58.100 0.064 0.000 1.261 145 Y CB -0.125 38.500 38.460 0.274 0.000 1.143 145 Y HN -0.006 nan 8.280 nan 0.000 0.523 146 L N -0.430 120.892 121.223 0.164 0.000 2.056 146 L HA -0.226 4.113 4.340 -0.001 0.000 0.207 146 L C 2.544 179.443 176.870 0.049 0.000 1.078 146 L CA 1.574 56.493 54.840 0.133 0.000 0.749 146 L CB -0.288 41.840 42.059 0.115 0.000 0.901 146 L HN 0.139 nan 8.230 nan 0.000 0.433 147 Q N 0.372 120.172 119.800 -0.001 0.000 2.016 147 Q HA -0.111 4.229 4.340 -0.001 0.000 0.200 147 Q C -0.683 175.248 176.000 -0.116 0.000 0.978 147 Q CA 1.784 57.583 55.803 -0.006 0.000 0.833 147 Q CB -1.182 27.547 28.738 -0.015 0.000 0.895 147 Q HN 0.223 nan 8.270 nan 0.000 0.427 148 P HA -0.050 nan 4.420 nan 0.000 0.223 148 P C 1.167 177.941 177.300 -0.878 0.000 1.151 148 P CA 0.794 63.526 63.100 -0.614 0.000 0.787 148 P CB -0.244 30.852 31.700 -1.006 0.000 0.788 149 C N -1.213 117.604 119.300 -0.805 0.000 2.453 149 C HA -0.097 4.363 4.460 -0.001 0.000 0.277 149 C C 2.430 177.425 174.990 0.009 0.000 1.262 149 C CA 0.345 59.087 59.018 -0.461 0.000 1.718 149 C CB -2.087 25.674 27.740 0.034 0.000 2.031 149 C HN 0.160 nan 8.230 nan 0.000 0.480 150 F N 1.993 121.893 119.950 -0.084 0.000 2.171 150 F HA -0.036 4.490 4.527 -0.001 0.000 0.300 150 F C 2.216 177.997 175.800 -0.032 0.000 1.090 150 F CA 2.160 60.145 58.000 -0.025 0.000 1.293 150 F CB -0.769 38.196 39.000 -0.058 0.000 1.013 150 F HN 0.367 nan 8.300 nan 0.000 0.486 151 E N -0.136 119.891 120.200 -0.289 0.000 2.110 151 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 151 E C 1.793 178.284 176.600 -0.181 0.000 0.988 151 E CA 1.309 57.505 56.400 -0.339 0.000 0.804 151 E CB -0.213 29.371 29.700 -0.193 0.000 0.745 151 E HN 0.430 nan 8.360 nan 0.000 0.458 152 D N 0.757 121.125 120.400 -0.054 0.000 2.097 152 D HA -0.121 4.518 4.640 -0.001 0.000 0.197 152 D C 2.085 178.441 176.300 0.094 0.000 0.984 152 D CA 0.691 54.743 54.000 0.088 0.000 0.826 152 D CB -0.242 40.721 40.800 0.272 0.000 0.973 152 D HN 0.127 nan 8.370 nan 0.000 0.460 153 L N 0.514 121.801 121.223 0.107 0.000 2.013 153 L HA -0.150 4.189 4.340 -0.001 0.000 0.212 153 L C 2.474 179.400 176.870 0.093 0.000 1.073 153 L CA 1.608 56.545 54.840 0.163 0.000 0.753 153 L CB -0.691 41.505 42.059 0.227 0.000 0.890 153 L HN 0.121 nan 8.230 nan 0.000 0.432 154 G N -1.106 107.639 108.800 -0.092 0.000 2.484 154 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.218 154 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.218 154 G C 1.250 176.118 174.900 -0.053 0.000 1.130 154 G CA 0.259 45.287 45.100 -0.120 0.000 0.784 154 G HN 0.299 nan 8.290 nan 0.000 0.543 155 N N 0.098 118.780 118.700 -0.030 0.000 2.322 155 N HA 0.181 4.921 4.740 -0.001 0.000 0.194 155 N C 0.307 175.848 175.510 0.053 0.000 1.126 155 N CA -0.047 53.007 53.050 0.006 0.000 0.845 155 N CB 0.384 38.873 38.487 0.003 0.000 0.976 155 N HN 0.252 nan 8.380 nan 0.000 0.475 156 L N 0.846 122.123 121.223 0.089 0.000 2.395 156 L HA 0.108 4.447 4.340 -0.001 0.000 0.269 156 L C 2.003 178.934 176.870 0.101 0.000 1.133 156 L CA -0.224 54.690 54.840 0.123 0.000 0.812 156 L CB 1.106 43.283 42.059 0.197 0.000 1.125 156 L HN 0.118 nan 8.230 nan 0.000 0.452 157 E N 2.733 122.991 120.200 0.096 0.000 2.086 157 E HA -0.208 4.142 4.350 -0.001 0.000 0.200 157 E C 0.317 176.962 176.600 0.076 0.000 1.012 157 E CA 1.456 57.901 56.400 0.076 0.000 0.812 157 E CB 0.075 29.820 29.700 0.074 0.000 0.743 157 E HN 0.511 nan 8.360 nan 0.000 0.453 158 I N 2.835 123.474 120.570 0.116 0.000 2.347 158 I HA 0.273 4.443 4.170 -0.001 0.000 0.283 158 I C -2.270 173.927 176.117 0.134 0.000 1.058 158 I CA -2.355 59.001 61.300 0.093 0.000 1.202 158 I CB 1.243 39.317 38.000 0.123 0.000 1.386 158 I HN 0.025 nan 8.210 nan 0.000 0.475 159 P HA 0.319 nan 4.420 nan 0.000 0.277 159 P C -1.034 176.309 177.300 0.071 0.000 1.240 159 P CA -0.101 63.068 63.100 0.115 0.000 0.798 159 P CB 0.834 32.565 31.700 0.052 0.000 0.979 160 F N 0.433 120.444 119.950 0.102 0.000 2.556 160 F HA 0.321 4.847 4.527 -0.001 0.000 0.314 160 F C 0.601 176.487 175.800 0.143 0.000 1.106 160 F CA -0.381 57.685 58.000 0.109 0.000 0.911 160 F CB 1.741 40.792 39.000 0.085 0.000 1.190 160 F HN 0.171 nan 8.300 nan 0.000 0.448 161 D N 1.586 122.174 120.400 0.314 0.000 2.388 161 D HA 0.391 5.031 4.640 -0.001 0.000 0.254 161 D C -0.354 176.120 176.300 0.290 0.000 1.111 161 D CA -0.245 53.974 54.000 0.366 0.000 0.993 161 D CB 1.217 42.206 40.800 0.314 0.000 1.118 161 D HN 0.083 nan 8.370 nan 0.000 0.502 162 I N 1.129 121.871 120.570 0.286 0.000 2.575 162 I HA 0.262 4.431 4.170 -0.001 0.000 0.285 162 I C 1.439 177.597 176.117 0.068 0.000 1.085 162 I CA -0.296 61.076 61.300 0.120 0.000 1.403 162 I CB 0.239 38.279 38.000 0.067 0.000 1.409 162 I HN 0.278 nan 8.210 nan 0.000 0.557 163 G N 3.752 112.539 108.800 -0.022 0.000 2.535 163 G HA2 0.496 4.456 3.960 -0.001 0.000 0.282 163 G HA3 0.496 4.456 3.960 -0.001 0.000 0.282 163 G C 0.146 174.967 174.900 -0.132 0.000 1.350 163 G CA -0.436 44.615 45.100 -0.082 0.000 1.039 163 G HN 0.801 nan 8.290 nan 0.000 0.509 164 G N -0.967 107.746 108.800 -0.145 0.000 2.476 164 G HA2 0.513 4.473 3.960 -0.001 0.000 0.269 164 G HA3 0.513 4.473 3.960 -0.001 0.000 0.269 164 G C 0.012 174.861 174.900 -0.085 0.000 1.195 164 G CA 0.701 45.715 45.100 -0.143 0.000 0.843 164 G HN 1.374 nan 8.290 nan 0.000 0.545 165 S N -0.238 115.415 115.700 -0.078 0.000 2.638 165 S HA 0.895 5.365 4.470 -0.001 0.000 0.274 165 S C 0.336 174.916 174.600 -0.033 0.000 1.157 165 S CA 0.398 58.572 58.200 -0.043 0.000 0.826 165 S CB 1.465 64.645 63.200 -0.033 0.000 1.139 165 S HN 2.584 nan 8.310 nan 0.000 0.474 166 G N 1.180 109.982 108.800 0.002 0.000 2.512 166 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.240 166 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.240 166 G C 0.014 174.951 174.900 0.062 0.000 1.246 166 G CA -0.187 44.933 45.100 0.033 0.000 0.919 166 G HN 1.683 nan 8.290 nan 0.000 0.577 167 S N 2.574 118.315 115.700 0.068 0.000 3.983 167 S HA 0.464 4.933 4.470 -0.001 0.000 0.194 167 S C -0.006 174.634 174.600 0.065 0.000 1.464 167 S CA 0.628 58.908 58.200 0.133 0.000 1.021 167 S CB -0.398 62.866 63.200 0.108 0.000 1.424 167 S HN 0.874 nan 8.310 nan 0.000 0.473 168 D N -0.036 120.394 120.400 0.050 0.000 2.714 168 D HA 0.284 4.924 4.640 -0.001 0.000 0.278 168 D C -0.455 175.895 176.300 0.083 0.000 1.102 168 D CA -1.069 52.833 54.000 -0.163 0.000 1.108 168 D CB 0.285 40.922 40.800 -0.271 0.000 1.444 168 D HN 0.090 nan 8.370 nan 0.000 0.568 169 L N 1.010 122.144 121.223 -0.149 0.000 2.456 169 L HA 0.269 4.609 4.340 -0.001 0.000 0.277 169 L C 0.263 177.123 176.870 -0.017 0.000 1.124 169 L CA -0.120 54.772 54.840 0.087 0.000 0.880 169 L CB -0.155 41.863 42.059 -0.069 0.000 1.192 169 L HN 0.239 nan 8.230 nan 0.000 0.463 170 R N 2.810 123.349 120.500 0.064 0.000 2.738 170 R HA 0.143 4.482 4.340 -0.001 0.000 0.268 170 R C -0.019 176.277 176.300 -0.007 0.000 1.062 170 R CA -0.295 55.807 56.100 0.004 0.000 1.158 170 R CB -0.263 30.048 30.300 0.018 0.000 1.046 170 R HN 0.610 nan 8.270 nan 0.000 0.493 171 T N 4.950 119.480 114.554 -0.039 0.000 2.738 171 T HA 0.067 4.416 4.350 -0.001 0.000 0.277 171 T C -2.066 172.626 174.700 -0.014 0.000 0.981 171 T CA -0.554 61.521 62.100 -0.042 0.000 1.211 171 T CB -0.069 68.775 68.868 -0.040 0.000 0.932 171 T HN 0.251 nan 8.240 nan 0.000 0.522 172 P HA 0.259 nan 4.420 nan 0.000 0.271 172 P C -0.408 176.860 177.300 -0.054 0.000 1.218 172 P CA -0.396 62.710 63.100 0.009 0.000 0.780 172 P CB 0.686 32.408 31.700 0.037 0.000 0.901 173 S N 0.684 116.351 115.700 -0.055 0.000 2.661 173 S HA 0.932 5.402 4.470 -0.001 0.000 0.285 173 S C -1.304 173.220 174.600 -0.128 0.000 1.138 173 S CA -0.851 57.248 58.200 -0.169 0.000 0.855 173 S CB 1.883 64.980 63.200 -0.172 0.000 1.136 173 S HN 0.544 nan 8.310 nan 0.000 0.484 174 A N 0.096 122.774 122.820 -0.236 0.000 2.572 174 A HA 0.728 5.047 4.320 -0.001 0.000 0.295 174 A C 0.148 177.678 177.584 -0.090 0.000 1.072 174 A CA -0.506 51.458 52.037 -0.122 0.000 0.691 174 A CB 0.515 19.453 19.000 -0.104 0.000 1.291 174 A HN 2.037 nan 8.150 nan 0.000 0.404 175 C N 2.066 121.371 119.300 0.007 0.000 2.580 175 C HA 0.479 4.939 4.460 -0.001 0.000 0.371 175 C C 2.161 177.192 174.990 0.070 0.000 1.308 175 C CA 0.108 59.173 59.018 0.078 0.000 2.428 175 C CB -0.304 27.476 27.740 0.067 0.000 2.529 175 C HN 1.132 nan 8.230 nan 0.000 0.657 176 M N 2.074 121.754 119.600 0.132 0.000 2.195 176 M HA 0.174 4.654 4.480 -0.001 0.000 0.260 176 M C 1.223 177.594 176.300 0.117 0.000 1.066 176 M CA 2.013 57.440 55.300 0.210 0.000 1.089 176 M CB -1.838 30.894 32.600 0.220 0.000 1.377 176 M HN 1.575 nan 8.290 nan 0.000 0.411 177 G N 1.914 110.727 108.800 0.021 0.000 2.574 177 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.282 177 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.282 177 G C -1.833 173.046 174.900 -0.035 0.000 1.257 177 G CA 0.188 45.256 45.100 -0.052 0.000 0.956 177 G HN 0.409 nan 8.290 nan 0.000 0.560 178 P HA 0.126 nan 4.420 nan 0.000 0.237 178 P C 1.709 178.978 177.300 -0.050 0.000 1.178 178 P CA 1.910 64.981 63.100 -0.048 0.000 0.766 178 P CB -0.250 31.424 31.700 -0.043 0.000 0.876 179 A N 0.086 122.870 122.820 -0.061 0.000 1.978 179 A HA -0.096 4.223 4.320 -0.001 0.000 0.220 179 A C 2.120 179.703 177.584 -0.002 0.000 1.170 179 A CA 1.450 53.430 52.037 -0.096 0.000 0.636 179 A CB -1.006 17.821 19.000 -0.288 0.000 0.810 179 A HN 0.250 nan 8.150 nan 0.000 0.448 180 L N -3.222 118.029 121.223 0.046 0.000 3.017 180 L HA 0.210 4.549 4.340 -0.001 0.000 0.265 180 L C 0.355 177.205 176.870 -0.032 0.000 1.128 180 L CA -0.316 54.549 54.840 0.042 0.000 0.984 180 L CB 0.909 43.033 42.059 0.108 0.000 1.464 180 L HN 0.358 nan 8.230 nan 0.000 0.556 181 C N 1.714 120.977 119.300 -0.062 0.000 2.351 181 C HA 0.276 4.736 4.460 -0.001 0.000 0.326 181 C C 1.599 176.492 174.990 -0.161 0.000 1.272 181 C CA -0.523 58.398 59.018 -0.162 0.000 1.650 181 C CB 1.028 28.678 27.740 -0.151 0.000 2.257 181 C HN 0.495 nan 8.230 nan 0.000 0.505 182 E N 3.312 123.363 120.200 -0.248 0.000 2.502 182 E HA -0.045 4.305 4.350 -0.001 0.000 0.194 182 E C 0.207 176.856 176.600 0.082 0.000 1.062 182 E CA 0.725 57.071 56.400 -0.090 0.000 0.867 182 E CB -0.234 29.442 29.700 -0.040 0.000 0.888 182 E HN 0.740 nan 8.360 nan 0.000 0.510 183 F N 1.452 121.396 119.950 -0.010 0.000 2.693 183 F HA 0.442 4.968 4.527 -0.001 0.000 0.303 183 F C 1.025 176.827 175.800 0.004 0.000 1.097 183 F CA -1.348 56.642 58.000 -0.016 0.000 1.330 183 F CB -0.457 38.549 39.000 0.010 0.000 1.067 183 F HN -0.045 nan 8.300 nan 0.000 0.565 184 A N -0.709 122.188 122.820 0.129 0.000 2.363 184 A HA 0.363 4.683 4.320 -0.001 0.000 0.270 184 A C 0.761 178.390 177.584 0.075 0.000 1.121 184 A CA -0.252 51.817 52.037 0.053 0.000 0.800 184 A CB 0.194 19.172 19.000 -0.036 0.000 1.052 184 A HN 0.478 nan 8.150 nan 0.000 0.493 185 C N 0.966 120.329 119.300 0.105 0.000 2.926 185 C HA 0.417 4.876 4.460 -0.001 0.000 0.272 185 C C 0.190 175.343 174.990 0.273 0.000 1.249 185 C CA 0.253 59.404 59.018 0.222 0.000 1.691 185 C CB -2.213 25.739 27.740 0.353 0.000 1.983 185 C HN 0.815 nan 8.230 nan 0.000 0.615 186 Y N -2.542 117.810 120.300 0.087 0.000 2.725 186 Y HA 0.540 5.090 4.550 -0.001 0.000 0.333 186 Y C -0.992 174.939 175.900 0.051 0.000 1.242 186 Y CA -1.311 56.830 58.100 0.069 0.000 1.059 186 Y CB 0.018 38.507 38.460 0.048 0.000 1.306 186 Y HN -0.204 nan 8.280 nan 0.000 0.454 187 D N 1.829 122.339 120.400 0.183 0.000 2.498 187 D HA 0.093 4.733 4.640 -0.001 0.000 0.229 187 D C 1.291 177.614 176.300 0.039 0.000 1.188 187 D CA 0.903 54.945 54.000 0.070 0.000 1.028 187 D CB 0.614 41.500 40.800 0.143 0.000 1.087 187 D HN 0.805 nan 8.370 nan 0.000 0.510 188 T N 0.633 115.020 114.554 -0.278 0.000 2.665 188 T HA -0.223 4.127 4.350 -0.001 0.000 0.268 188 T C 2.205 176.887 174.700 -0.031 0.000 1.035 188 T CA 0.813 62.784 62.100 -0.214 0.000 1.151 188 T CB -0.363 68.326 68.868 -0.298 0.000 0.862 188 T HN 0.375 nan 8.240 nan 0.000 0.438 189 L N 0.590 121.787 121.223 -0.044 0.000 2.141 189 L HA 0.020 4.360 4.340 -0.001 0.000 0.209 189 L C 3.036 179.922 176.870 0.026 0.000 1.094 189 L CA 1.606 56.429 54.840 -0.027 0.000 0.763 189 L CB -0.646 41.373 42.059 -0.066 0.000 0.908 189 L HN 0.294 nan 8.230 nan 0.000 0.437 190 E N 0.872 121.108 120.200 0.058 0.000 2.046 190 E HA -0.214 4.135 4.350 -0.001 0.000 0.190 190 E C 2.022 178.723 176.600 0.170 0.000 0.982 190 E CA 1.017 57.504 56.400 0.144 0.000 0.800 190 E CB -0.211 29.600 29.700 0.185 0.000 0.756 190 E HN 0.247 nan 8.360 nan 0.000 0.449 191 L N 0.256 121.487 121.223 0.013 0.000 2.012 191 L HA -0.172 4.167 4.340 -0.001 0.000 0.210 191 L C 2.504 179.328 176.870 -0.077 0.000 1.073 191 L CA 2.153 56.822 54.840 -0.285 0.000 0.748 191 L CB -1.045 40.783 42.059 -0.385 0.000 0.891 191 L HN 0.455 nan 8.230 nan 0.000 0.431 192 C N -1.134 118.169 119.300 0.006 0.000 2.413 192 C HA -0.275 4.185 4.460 -0.001 0.000 0.277 192 C C 2.741 177.748 174.990 0.028 0.000 1.228 192 C CA 1.274 60.300 59.018 0.013 0.000 1.731 192 C CB -1.230 26.501 27.740 -0.016 0.000 2.042 192 C HN 0.714 nan 8.230 nan 0.000 0.468 193 Y N 1.563 121.840 120.300 -0.040 0.000 2.114 193 Y HA -0.168 4.382 4.550 -0.001 0.000 0.282 193 Y C 2.381 178.281 175.900 -0.000 0.000 1.165 193 Y CA 2.520 60.601 58.100 -0.031 0.000 1.148 193 Y CB -0.731 37.708 38.460 -0.036 0.000 0.972 193 Y HN 0.467 nan 8.280 nan 0.000 0.504 194 D N -0.127 120.290 120.400 0.029 0.000 2.117 194 D HA -0.184 4.456 4.640 -0.001 0.000 0.197 194 D C 2.233 178.476 176.300 -0.095 0.000 0.987 194 D CA 1.498 55.496 54.000 -0.004 0.000 0.829 194 D CB -0.156 40.807 40.800 0.273 0.000 0.961 194 D HN 0.472 nan 8.370 nan 0.000 0.460 195 L N 0.447 121.656 121.223 -0.024 0.000 2.017 195 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 195 L C 2.721 179.611 176.870 0.033 0.000 1.073 195 L CA 1.500 56.387 54.840 0.078 0.000 0.745 195 L CB -0.881 41.270 42.059 0.153 0.000 0.894 195 L HN 0.062 nan 8.230 nan 0.000 0.432 196 T N -0.442 114.064 114.554 -0.080 0.000 2.720 196 T HA -0.200 4.150 4.350 -0.001 0.000 0.268 196 T C 1.931 176.501 174.700 -0.216 0.000 1.037 196 T CA 1.358 63.373 62.100 -0.142 0.000 1.144 196 T CB -0.102 68.659 68.868 -0.177 0.000 0.864 196 T HN 0.137 nan 8.240 nan 0.000 0.444 197 M N 1.102 120.493 119.600 -0.349 0.000 2.193 197 M HA 0.045 4.525 4.480 -0.001 0.000 0.265 197 M C 2.616 178.763 176.300 -0.254 0.000 1.071 197 M CA 1.239 56.343 55.300 -0.327 0.000 1.140 197 M CB -1.890 30.439 32.600 -0.452 0.000 1.369 197 M HN 0.185 nan 8.290 nan 0.000 0.423 198 T N -0.194 114.163 114.554 -0.328 0.000 2.759 198 T HA -0.168 4.182 4.350 -0.001 0.000 0.269 198 T C 0.875 175.266 174.700 -0.515 0.000 1.042 198 T CA 1.373 63.165 62.100 -0.513 0.000 1.140 198 T CB -0.322 68.036 68.868 -0.849 0.000 0.864 198 T HN 0.401 nan 8.240 nan 0.000 0.455 199 Y N 0.766 121.040 120.300 -0.043 0.000 2.734 199 Y HA 0.292 4.842 4.550 -0.001 0.000 0.278 199 Y C 1.934 177.736 175.900 -0.162 0.000 1.108 199 Y CA -0.856 57.208 58.100 -0.060 0.000 1.211 199 Y CB 0.248 38.718 38.460 0.016 0.000 1.182 199 Y HN -0.013 nan 8.280 nan 0.000 0.547 200 Q N 0.651 120.417 119.800 -0.058 0.000 2.112 200 Q HA -0.250 4.089 4.340 -0.001 0.000 0.206 200 Q C 1.427 177.362 176.000 -0.108 0.000 0.987 200 Q CA 2.051 57.787 55.803 -0.111 0.000 0.858 200 Q CB -0.092 28.659 28.738 0.021 0.000 0.905 200 Q HN 0.631 nan 8.270 nan 0.000 0.420 201 D N 0.282 120.653 120.400 -0.049 0.000 2.117 201 D HA -0.165 4.475 4.640 -0.001 0.000 0.197 201 D C 1.527 177.689 176.300 -0.230 0.000 0.987 201 D CA 1.244 55.197 54.000 -0.080 0.000 0.829 201 D CB 0.183 40.954 40.800 -0.049 0.000 0.961 201 D HN 0.140 nan 8.370 nan 0.000 0.460 202 E N -0.282 119.736 120.200 -0.302 0.000 2.110 202 E HA -0.107 4.242 4.350 -0.001 0.000 0.193 202 E C 1.987 178.193 176.600 -0.655 0.000 0.988 202 E CA 0.556 56.579 56.400 -0.628 0.000 0.804 202 E CB -0.191 29.102 29.700 -0.677 0.000 0.745 202 E HN 0.398 nan 8.360 nan 0.000 0.458 203 L N -0.301 120.639 121.223 -0.471 0.000 2.068 203 L HA -0.094 4.245 4.340 -0.001 0.000 0.204 203 L C 1.954 178.527 176.870 -0.496 0.000 1.076 203 L CA 1.295 55.852 54.840 -0.471 0.000 0.753 203 L CB -0.043 41.697 42.059 -0.532 0.000 0.910 203 L HN 0.211 nan 8.230 nan 0.000 0.439 204 H N 0.248 119.077 119.070 -0.401 0.000 2.502 204 H HA 0.165 4.720 4.556 -0.001 0.000 0.283 204 H C 0.398 175.526 175.328 -0.334 0.000 1.015 204 H CA 0.626 56.349 56.048 -0.541 0.000 1.298 204 H CB 0.249 29.518 29.762 -0.822 0.000 1.411 204 H HN 0.303 nan 8.280 nan 0.000 0.556 205 R N 0.974 121.359 120.500 -0.191 0.000 2.585 205 R HA 0.238 4.577 4.340 -0.001 0.000 0.278 205 R C -2.774 173.355 176.300 -0.285 0.000 1.663 205 R CA -1.798 54.202 56.100 -0.166 0.000 1.592 205 R CB 1.408 31.637 30.300 -0.119 0.000 1.200 205 R HN 0.020 nan 8.270 nan 0.000 0.611 206 P HA -0.051 nan 4.420 nan 0.000 0.260 206 P C 0.165 177.279 177.300 -0.310 0.000 1.172 206 P CA 0.491 63.410 63.100 -0.301 0.000 0.760 206 P CB 0.617 32.226 31.700 -0.152 0.000 0.773 207 M N 0.708 120.018 119.600 -0.484 0.000 2.327 207 M HA 0.192 4.672 4.480 -0.001 0.000 0.365 207 M C -0.807 175.383 176.300 -0.182 0.000 0.992 207 M CA 0.279 55.360 55.300 -0.365 0.000 0.985 207 M CB 0.262 32.576 32.600 -0.478 0.000 1.673 207 M HN 0.348 nan 8.290 nan 0.000 0.586 208 W N 0.693 121.842 121.300 -0.251 0.000 2.804 208 W HA 0.421 5.081 4.660 -0.001 0.000 0.352 208 W C -1.796 174.430 176.519 -0.488 0.000 1.153 208 W CA -1.784 55.286 57.345 -0.457 0.000 1.119 208 W CB -0.493 28.658 29.460 -0.515 0.000 1.448 208 W HN -0.185 nan 8.180 nan 0.000 0.600 209 P HA -0.168 nan 4.420 nan 0.000 0.219 209 P C -0.266 176.939 177.300 -0.157 0.000 1.146 209 P CA 2.081 64.910 63.100 -0.452 0.000 0.808 209 P CB 0.393 31.620 31.700 -0.788 0.000 0.779 210 Y N -1.784 118.442 120.300 -0.124 0.000 2.900 210 Y HA 0.225 4.775 4.550 -0.001 0.000 0.322 210 Y C -1.006 175.105 175.900 0.353 0.000 1.569 210 Y CA -1.930 56.226 58.100 0.093 0.000 1.099 210 Y CB 0.235 38.788 38.460 0.155 0.000 2.671 210 Y HN -0.370 nan 8.280 nan 0.000 0.375 211 K N 1.619 122.141 120.400 0.204 0.000 2.107 211 K HA 0.577 4.897 4.320 -0.001 0.000 0.251 211 K C -1.666 175.110 176.600 0.293 0.000 1.012 211 K CA -0.281 56.105 56.287 0.165 0.000 0.920 211 K CB 1.815 34.246 32.500 -0.114 0.000 1.033 211 K HN 0.450 nan 8.250 nan 0.000 0.478 212 F N 0.507 120.537 119.950 0.134 0.000 2.573 212 F HA 0.404 4.930 4.527 -0.001 0.000 0.316 212 F C -1.437 174.386 175.800 0.039 0.000 1.148 212 F CA -0.700 57.307 58.000 0.012 0.000 0.940 212 F CB 2.082 41.080 39.000 -0.003 0.000 1.214 212 F HN 0.513 nan 8.300 nan 0.000 0.448 213 K N 6.946 127.213 120.400 -0.222 0.000 2.318 213 K HA 0.725 5.044 4.320 -0.001 0.000 0.249 213 K C -1.398 175.169 176.600 -0.055 0.000 0.942 213 K CA -0.808 55.446 56.287 -0.056 0.000 0.808 213 K CB 2.902 35.340 32.500 -0.103 0.000 1.189 213 K HN 0.531 nan 8.250 nan 0.000 0.428 214 I N 2.098 122.731 120.570 0.104 0.000 2.498 214 I HA 0.385 4.555 4.170 -0.001 0.000 0.290 214 I C -0.784 175.394 176.117 0.101 0.000 1.032 214 I CA -0.821 60.584 61.300 0.176 0.000 1.073 214 I CB 2.005 40.176 38.000 0.285 0.000 1.251 214 I HN 0.374 nan 8.210 nan 0.000 0.426 215 K N 4.563 125.011 120.400 0.080 0.000 2.469 215 K HA 0.686 5.006 4.320 -0.001 0.000 0.254 215 K C -1.648 174.992 176.600 0.066 0.000 0.939 215 K CA -0.646 55.673 56.287 0.054 0.000 0.812 215 K CB 2.605 35.125 32.500 0.034 0.000 1.301 215 K HN 0.569 nan 8.250 nan 0.000 0.433 216 C N 1.816 121.158 119.300 0.070 0.000 2.322 216 C HA 0.784 5.243 4.460 -0.001 0.000 0.324 216 C C -0.029 175.015 174.990 0.090 0.000 1.249 216 C CA -1.020 58.077 59.018 0.131 0.000 1.453 216 C CB 0.191 28.053 27.740 0.203 0.000 2.145 216 C HN 0.809 nan 8.230 nan 0.000 0.466 217 A N 1.996 124.887 122.820 0.117 0.000 2.342 217 A HA 0.737 5.056 4.320 -0.001 0.000 0.323 217 A C 1.032 178.623 177.584 0.012 0.000 1.125 217 A CA 0.070 52.138 52.037 0.052 0.000 0.785 217 A CB 0.832 19.870 19.000 0.064 0.000 1.221 217 A HN 1.166 nan 8.150 nan 0.000 0.463 218 G N -0.136 108.611 108.800 -0.087 0.000 2.484 218 G HA2 0.248 4.207 3.960 -0.001 0.000 0.218 218 G HA3 0.248 4.207 3.960 -0.001 0.000 0.218 218 G C 0.690 175.600 174.900 0.017 0.000 1.130 218 G CA 1.349 46.320 45.100 -0.214 0.000 0.784 218 G HN 1.922 nan 8.290 nan 0.000 0.543 219 C N -3.763 115.604 119.300 0.111 0.000 3.306 219 C HA 0.612 5.071 4.460 -0.001 0.000 0.335 219 C C -2.391 172.699 174.990 0.167 0.000 1.382 219 C CA -1.122 58.018 59.018 0.202 0.000 1.254 219 C CB 1.371 29.270 27.740 0.266 0.000 1.555 219 C HN -0.026 nan 8.230 nan 0.000 0.463 220 P HA 0.044 nan 4.420 nan 0.000 0.242 220 P C 0.954 178.310 177.300 0.093 0.000 1.197 220 P CA 1.070 64.228 63.100 0.096 0.000 0.765 220 P CB -0.144 31.586 31.700 0.050 0.000 0.936 221 N N 0.204 118.981 118.700 0.127 0.000 2.443 221 N HA -0.128 4.612 4.740 -0.001 0.000 0.184 221 N C 0.235 175.801 175.510 0.094 0.000 1.037 221 N CA 0.899 54.020 53.050 0.119 0.000 0.896 221 N CB -0.934 37.654 38.487 0.168 0.000 0.959 221 N HN 0.078 nan 8.380 nan 0.000 0.442 222 D N -0.716 119.736 120.400 0.088 0.000 2.802 222 D HA -0.182 4.458 4.640 -0.001 0.000 0.229 222 D C 0.007 176.352 176.300 0.073 0.000 1.203 222 D CA 0.187 54.229 54.000 0.070 0.000 0.712 222 D CB -1.248 39.581 40.800 0.048 0.000 0.973 222 D HN 0.287 nan 8.370 nan 0.000 0.407 223 C N 0.207 119.559 119.300 0.086 0.000 2.546 223 C HA 0.063 4.522 4.460 -0.001 0.000 0.275 223 C C 2.274 177.327 174.990 0.107 0.000 1.393 223 C CA 0.375 59.447 59.018 0.090 0.000 1.703 223 C CB -1.296 26.501 27.740 0.094 0.000 1.710 223 C HN 0.569 nan 8.230 nan 0.000 0.581 224 V N -3.326 116.650 119.914 0.104 0.000 3.477 224 V HA 0.608 4.728 4.120 -0.001 0.000 0.297 224 V C 1.190 177.339 176.094 0.091 0.000 1.433 224 V CA 0.537 62.917 62.300 0.134 0.000 1.052 224 V CB -0.952 30.961 31.823 0.149 0.000 0.895 224 V HN 0.539 nan 8.190 nan 0.000 0.438 225 A N 1.538 124.395 122.820 0.061 0.000 2.914 225 A HA -0.206 4.114 4.320 -0.001 0.000 0.280 225 A C 1.763 179.357 177.584 0.018 0.000 1.447 225 A CA 1.116 53.174 52.037 0.036 0.000 0.759 225 A CB -2.243 16.776 19.000 0.032 0.000 1.034 225 A HN 1.711 nan 8.150 nan 0.000 0.529 226 S N 0.576 116.284 115.700 0.014 0.000 2.368 226 S HA -0.235 4.235 4.470 -0.001 0.000 0.224 226 S C 1.730 176.300 174.600 -0.050 0.000 1.029 226 S CA 1.378 59.570 58.200 -0.014 0.000 0.988 226 S CB -0.472 62.722 63.200 -0.010 0.000 0.838 226 S HN 1.265 nan 8.310 nan 0.000 0.462 227 K N 1.255 121.629 120.400 -0.044 0.000 2.439 227 K HA 0.283 4.603 4.320 -0.001 0.000 0.197 227 K C 1.802 178.367 176.600 -0.058 0.000 1.041 227 K CA 0.964 57.213 56.287 -0.063 0.000 0.970 227 K CB -0.243 32.233 32.500 -0.040 0.000 0.773 227 K HN 0.445 nan 8.250 nan 0.000 0.479 228 A N 2.117 124.912 122.820 -0.042 0.000 2.192 228 A HA 0.077 4.397 4.320 -0.001 0.000 0.208 228 A C 1.552 179.103 177.584 -0.053 0.000 1.220 228 A CA -0.247 51.768 52.037 -0.037 0.000 0.900 228 A CB 0.108 19.098 19.000 -0.016 0.000 0.937 228 A HN 0.398 nan 8.150 nan 0.000 0.487 229 R N 0.080 120.548 120.500 -0.053 0.000 2.659 229 R HA 0.280 4.620 4.340 -0.001 0.000 0.418 229 R C -0.418 175.834 176.300 -0.080 0.000 1.076 229 R CA 0.561 56.626 56.100 -0.058 0.000 1.093 229 R CB -0.082 30.204 30.300 -0.025 0.000 1.400 229 R HN 0.325 nan 8.270 nan 0.000 0.583 230 S N -0.892 114.738 115.700 -0.117 0.000 2.546 230 S HA 0.278 4.747 4.470 -0.001 0.000 0.274 230 S C -0.486 173.953 174.600 -0.269 0.000 1.121 230 S CA -0.747 57.354 58.200 -0.164 0.000 0.887 230 S CB 2.193 65.339 63.200 -0.090 0.000 1.094 230 S HN 0.076 nan 8.310 nan 0.000 0.474 231 D N 0.325 120.461 120.400 -0.439 0.000 2.310 231 D HA 0.144 4.784 4.640 -0.001 0.000 0.212 231 D C -0.366 175.652 176.300 -0.470 0.000 0.965 231 D CA 1.160 54.786 54.000 -0.624 0.000 0.879 231 D CB -0.020 40.066 40.800 -1.189 0.000 0.921 231 D HN 0.469 nan 8.370 nan 0.000 0.510 232 F N 0.360 120.022 119.950 -0.480 0.000 3.090 232 F HA 0.476 5.002 4.527 -0.001 0.000 0.381 232 F C -1.329 174.368 175.800 -0.172 0.000 1.231 232 F CA -0.922 56.914 58.000 -0.274 0.000 1.177 232 F CB 0.852 39.803 39.000 -0.082 0.000 1.598 232 F HN -0.224 nan 8.300 nan 0.000 0.589 233 A N 6.537 129.149 122.820 -0.347 0.000 2.260 233 A HA 0.730 5.049 4.320 -0.001 0.000 0.308 233 A C -0.639 176.776 177.584 -0.281 0.000 1.254 233 A CA -0.440 51.465 52.037 -0.219 0.000 0.874 233 A CB 0.226 19.114 19.000 -0.186 0.000 1.153 233 A HN 0.629 nan 8.150 nan 0.000 0.527 234 I N 3.629 124.115 120.570 -0.140 0.000 2.312 234 I HA 0.364 4.534 4.170 -0.001 0.000 0.290 234 I C -0.619 175.503 176.117 0.009 0.000 1.008 234 I CA 0.044 61.252 61.300 -0.153 0.000 1.226 234 I CB 0.994 38.924 38.000 -0.116 0.000 1.371 234 I HN 0.482 nan 8.210 nan 0.000 0.468 235 I N 5.225 125.785 120.570 -0.016 0.000 2.447 235 I HA 0.365 4.535 4.170 -0.001 0.000 0.287 235 I C 0.766 176.974 176.117 0.151 0.000 1.023 235 I CA -0.569 60.784 61.300 0.088 0.000 1.083 235 I CB 1.926 39.934 38.000 0.013 0.000 1.245 235 I HN 0.617 nan 8.210 nan 0.000 0.434 236 G N 3.427 112.411 108.800 0.308 0.000 2.414 236 G HA2 0.381 4.341 3.960 -0.001 0.000 0.236 236 G HA3 0.381 4.341 3.960 -0.001 0.000 0.236 236 G C -0.220 174.828 174.900 0.247 0.000 1.293 236 G CA 0.328 45.639 45.100 0.353 0.000 0.869 236 G HN 0.567 nan 8.290 nan 0.000 0.556 237 T N 0.916 115.631 114.554 0.269 0.000 2.645 237 T HA 0.707 5.057 4.350 -0.001 0.000 0.300 237 T C -1.872 173.082 174.700 0.423 0.000 1.210 237 T CA -0.527 61.684 62.100 0.186 0.000 1.034 237 T CB 0.849 69.707 68.868 -0.016 0.000 1.537 237 T HN 1.149 nan 8.240 nan 0.000 0.492 238 W N 0.279 121.690 121.300 0.185 0.000 3.118 238 W HA 0.742 5.402 4.660 -0.001 0.000 0.328 238 W C -0.276 176.251 176.519 0.013 0.000 1.239 238 W CA -0.895 56.541 57.345 0.153 0.000 1.176 238 W CB 0.885 30.402 29.460 0.095 0.000 1.433 238 W HN 0.571 nan 8.180 nan 0.000 0.562 239 K N 0.359 120.796 120.400 0.062 0.000 2.360 239 K HA 0.042 4.362 4.320 -0.001 0.000 0.196 239 K C -0.164 176.452 176.600 0.026 0.000 1.049 239 K CA 0.226 56.427 56.287 -0.143 0.000 1.049 239 K CB 0.339 32.593 32.500 -0.411 0.000 0.881 239 K HN 0.570 nan 8.250 nan 0.000 0.542 240 D N 0.110 120.640 120.400 0.216 0.000 2.525 240 D HA 0.104 4.743 4.640 -0.001 0.000 0.249 240 D C -0.449 175.987 176.300 0.226 0.000 1.072 240 D CA -0.626 53.465 54.000 0.153 0.000 1.067 240 D CB 0.345 41.196 40.800 0.084 0.000 1.282 240 D HN -0.269 nan 8.370 nan 0.000 0.587 241 D N -0.092 120.378 120.400 0.117 0.000 2.703 241 D HA -0.004 4.636 4.640 -0.001 0.000 0.225 241 D C 0.338 176.662 176.300 0.041 0.000 1.119 241 D CA 0.485 54.540 54.000 0.092 0.000 0.845 241 D CB 0.145 40.970 40.800 0.042 0.000 1.182 241 D HN 0.298 nan 8.370 nan 0.000 0.493 242 I N 1.845 122.445 120.570 0.050 0.000 2.692 242 I HA -0.082 4.088 4.170 -0.001 0.000 0.284 242 I C 1.034 177.098 176.117 -0.088 0.000 1.159 242 I CA 0.299 61.547 61.300 -0.086 0.000 1.423 242 I CB 0.410 38.397 38.000 -0.022 0.000 1.380 242 I HN 0.013 nan 8.210 nan 0.000 0.580 243 K N 5.341 125.656 120.400 -0.141 0.000 2.276 243 K HA 0.418 4.737 4.320 -0.001 0.000 0.285 243 K C -1.096 175.462 176.600 -0.069 0.000 1.062 243 K CA -0.420 55.814 56.287 -0.089 0.000 0.918 243 K CB 1.365 33.809 32.500 -0.094 0.000 1.055 243 K HN 0.272 nan 8.250 nan 0.000 0.477 244 V N 3.597 123.489 119.914 -0.036 0.000 2.326 244 V HA 0.024 4.143 4.120 -0.001 0.000 0.281 244 V C -0.438 175.652 176.094 -0.006 0.000 1.015 244 V CA -0.828 61.457 62.300 -0.025 0.000 0.823 244 V CB 1.193 33.010 31.823 -0.010 0.000 1.009 244 V HN 0.715 nan 8.190 nan 0.000 0.436 245 D N 4.430 124.829 120.400 -0.001 0.000 2.344 245 D HA 0.082 4.722 4.640 -0.001 0.000 0.253 245 D C 1.122 177.435 176.300 0.023 0.000 1.255 245 D CA 0.062 54.070 54.000 0.014 0.000 0.894 245 D CB 1.311 42.123 40.800 0.020 0.000 1.067 245 D HN 0.452 nan 8.370 nan 0.000 0.492 246 Q N 2.823 122.644 119.800 0.034 0.000 2.230 246 Q HA -0.101 4.239 4.340 -0.001 0.000 0.202 246 Q C 1.340 177.380 176.000 0.066 0.000 0.963 246 Q CA 0.814 56.652 55.803 0.058 0.000 0.866 246 Q CB 0.282 29.067 28.738 0.078 0.000 0.931 246 Q HN 0.686 nan 8.270 nan 0.000 0.452 247 E N 0.607 120.837 120.200 0.049 0.000 2.028 247 E HA -0.103 4.246 4.350 -0.001 0.000 0.190 247 E C 1.979 178.596 176.600 0.029 0.000 0.984 247 E CA 0.830 57.257 56.400 0.045 0.000 0.800 247 E CB -0.013 29.706 29.700 0.030 0.000 0.758 247 E HN 0.301 nan 8.360 nan 0.000 0.448 248 A N 0.948 123.781 122.820 0.021 0.000 1.892 248 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 248 A C 2.476 180.092 177.584 0.053 0.000 1.188 248 A CA 1.655 53.700 52.037 0.013 0.000 0.631 248 A CB -1.001 18.026 19.000 0.044 0.000 0.822 248 A HN 0.150 nan 8.150 nan 0.000 0.447 249 V N 0.489 120.429 119.914 0.043 0.000 2.233 249 V HA -0.419 3.700 4.120 -0.001 0.000 0.252 249 V C 2.485 178.494 176.094 -0.141 0.000 1.063 249 V CA 2.718 64.963 62.300 -0.091 0.000 1.032 249 V CB -0.917 30.743 31.823 -0.271 0.000 0.645 249 V HN 0.627 nan 8.190 nan 0.000 0.446 250 K N -0.255 120.140 120.400 -0.008 0.000 2.063 250 K HA -0.268 4.052 4.320 -0.001 0.000 0.208 250 K C 2.169 178.804 176.600 0.059 0.000 1.048 250 K CA 1.725 58.077 56.287 0.109 0.000 0.928 250 K CB -0.285 32.320 32.500 0.175 0.000 0.713 250 K HN 0.522 nan 8.250 nan 0.000 0.442 251 E N 0.881 121.088 120.200 0.012 0.000 2.097 251 E HA -0.221 4.129 4.350 -0.001 0.000 0.196 251 E C 1.694 178.275 176.600 -0.032 0.000 1.000 251 E CA 1.614 58.004 56.400 -0.017 0.000 0.804 251 E CB -0.304 29.345 29.700 -0.085 0.000 0.740 251 E HN 0.359 nan 8.360 nan 0.000 0.454 252 Y N 0.012 120.260 120.300 -0.086 0.000 2.242 252 Y HA -0.017 4.533 4.550 -0.001 0.000 0.291 252 Y C 2.373 177.989 175.900 -0.473 0.000 1.137 252 Y CA 1.190 59.086 58.100 -0.340 0.000 1.181 252 Y CB -0.769 37.447 38.460 -0.407 0.000 0.989 252 Y HN 0.193 nan 8.280 nan 0.000 0.527 253 A N -0.314 122.425 122.820 -0.135 0.000 1.972 253 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 253 A C 2.375 179.985 177.584 0.043 0.000 1.169 253 A CA 1.815 53.831 52.037 -0.035 0.000 0.635 253 A CB -1.081 18.087 19.000 0.280 0.000 0.810 253 A HN 0.478 nan 8.150 nan 0.000 0.446 254 S N -1.233 114.520 115.700 0.088 0.000 2.500 254 S HA -0.108 4.362 4.470 -0.001 0.000 0.239 254 S C 1.441 176.187 174.600 0.244 0.000 0.989 254 S CA 1.133 59.431 58.200 0.164 0.000 0.951 254 S CB -0.555 62.750 63.200 0.175 0.000 0.759 254 S HN 1.013 nan 8.310 nan 0.000 0.523 255 W N -0.906 120.432 121.300 0.064 0.000 3.900 255 W HA 0.465 5.125 4.660 -0.001 0.000 0.186 255 W C 0.184 176.744 176.519 0.069 0.000 1.082 255 W CA -0.614 56.765 57.345 0.058 0.000 1.537 255 W CB -0.070 29.413 29.460 0.040 0.000 0.639 255 W HN 0.156 nan 8.180 nan 0.000 0.912 256 M N 3.836 122.950 119.600 -0.809 0.000 2.211 256 M HA 0.150 4.630 4.480 -0.001 0.000 0.356 256 M C -0.251 175.873 176.300 -0.292 0.000 1.216 256 M CA 0.165 55.015 55.300 -0.751 0.000 1.134 256 M CB 0.795 32.736 32.600 -1.098 0.000 1.564 256 M HN -0.190 nan 8.290 nan 0.000 0.463 257 D N 5.060 125.373 120.400 -0.144 0.000 2.348 257 D HA 0.122 4.762 4.640 -0.001 0.000 0.259 257 D C 0.697 176.948 176.300 -0.083 0.000 1.296 257 D CA 0.244 54.212 54.000 -0.053 0.000 0.931 257 D CB 0.229 41.029 40.800 0.000 0.000 1.067 257 D HN 0.605 nan 8.370 nan 0.000 0.503 258 I N 2.330 122.862 120.570 -0.063 0.000 2.556 258 I HA -0.121 4.049 4.170 -0.001 0.000 0.251 258 I C 2.062 178.176 176.117 -0.005 0.000 1.105 258 I CA 0.057 61.282 61.300 -0.125 0.000 1.436 258 I CB -0.127 37.683 38.000 -0.316 0.000 1.139 258 I HN 0.343 nan 8.210 nan 0.000 0.438 259 E N 1.902 122.167 120.200 0.109 0.000 2.200 259 E HA -0.298 4.051 4.350 -0.001 0.000 0.211 259 E C 1.720 178.349 176.600 0.049 0.000 1.048 259 E CA 2.099 58.556 56.400 0.095 0.000 0.851 259 E CB -0.071 29.690 29.700 0.102 0.000 0.747 259 E HN 0.388 nan 8.360 nan 0.000 0.462 260 N N -1.032 117.686 118.700 0.030 0.000 2.454 260 N HA 0.030 4.770 4.740 -0.001 0.000 0.177 260 N C 1.053 176.582 175.510 0.031 0.000 1.049 260 N CA 0.589 53.656 53.050 0.027 0.000 0.887 260 N CB 0.218 38.720 38.487 0.025 0.000 1.095 260 N HN 0.261 nan 8.380 nan 0.000 0.446 261 E N 0.075 120.287 120.200 0.019 0.000 2.447 261 E HA 0.082 4.432 4.350 -0.001 0.000 0.195 261 E C 0.915 177.580 176.600 0.109 0.000 1.028 261 E CA 0.257 56.682 56.400 0.041 0.000 0.876 261 E CB 0.930 30.616 29.700 -0.023 0.000 0.885 261 E HN 0.033 nan 8.360 nan 0.000 0.500 262 V N -1.000 118.945 119.914 0.051 0.000 3.914 262 V HA -0.075 4.044 4.120 -0.001 0.000 0.187 262 V C 1.859 177.991 176.094 0.063 0.000 1.258 262 V CA 0.083 62.402 62.300 0.032 0.000 1.298 262 V CB -0.036 31.701 31.823 -0.143 0.000 1.453 262 V HN -0.050 nan 8.190 nan 0.000 0.553 263 V N 0.840 120.773 119.914 0.031 0.000 2.231 263 V HA -0.334 3.786 4.120 -0.001 0.000 0.248 263 V C 2.385 178.508 176.094 0.047 0.000 1.054 263 V CA 2.679 65.008 62.300 0.049 0.000 1.015 263 V CB -0.790 31.076 31.823 0.073 0.000 0.638 263 V HN 0.505 nan 8.190 nan 0.000 0.444 264 K N -0.445 119.979 120.400 0.040 0.000 2.211 264 K HA -0.019 4.301 4.320 -0.001 0.000 0.203 264 K C 1.819 178.421 176.600 0.003 0.000 1.050 264 K CA 1.048 57.348 56.287 0.022 0.000 0.945 264 K CB -0.163 32.348 32.500 0.018 0.000 0.732 264 K HN 0.418 nan 8.250 nan 0.000 0.451 265 L N 0.402 121.626 121.223 0.001 0.000 2.558 265 L HA 0.058 4.397 4.340 -0.001 0.000 0.225 265 L C 1.017 177.843 176.870 -0.074 0.000 1.128 265 L CA -0.516 54.279 54.840 -0.076 0.000 0.868 265 L CB -0.030 41.912 42.059 -0.195 0.000 1.006 265 L HN 0.163 nan 8.230 nan 0.000 0.454 266 C N 2.958 122.270 119.300 0.020 0.000 2.590 266 C HA 0.067 4.527 4.460 -0.001 0.000 0.411 266 C C -0.136 174.851 174.990 -0.005 0.000 1.420 266 C CA -1.180 57.856 59.018 0.030 0.000 1.643 266 C CB 0.315 28.078 27.740 0.039 0.000 2.528 266 C HN 0.216 nan 8.230 nan 0.000 0.606 267 P HA -0.061 nan 4.420 nan 0.000 0.221 267 P C 0.943 178.235 177.300 -0.013 0.000 1.145 267 P CA 1.915 65.002 63.100 -0.021 0.000 0.795 267 P CB -0.075 31.612 31.700 -0.022 0.000 0.775 268 T N -6.204 108.348 114.554 -0.004 0.000 3.339 268 T HA 0.465 4.815 4.350 -0.001 0.000 0.292 268 T C 1.051 175.753 174.700 0.003 0.000 1.012 268 T CA 0.037 62.135 62.100 -0.003 0.000 0.937 268 T CB -0.755 68.110 68.868 -0.005 0.000 1.164 268 T HN 0.195 nan 8.240 nan 0.000 0.509 269 G N 1.161 109.966 108.800 0.007 0.000 2.390 269 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.299 269 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.299 269 G C 0.982 175.894 174.900 0.020 0.000 1.002 269 G CA 0.078 45.186 45.100 0.014 0.000 0.979 269 G HN 1.218 nan 8.290 nan 0.000 0.513 270 A N -0.789 122.046 122.820 0.024 0.000 2.206 270 A HA 0.517 4.836 4.320 -0.001 0.000 0.211 270 A C 1.188 178.793 177.584 0.035 0.000 1.158 270 A CA 1.287 53.340 52.037 0.027 0.000 0.761 270 A CB 0.236 19.254 19.000 0.030 0.000 0.801 270 A HN 1.567 nan 8.150 nan 0.000 0.473 271 I N -0.264 120.330 120.570 0.039 0.000 2.540 271 I HA 0.328 4.498 4.170 -0.001 0.000 0.280 271 I C -1.265 174.892 176.117 0.067 0.000 1.083 271 I CA -0.600 60.727 61.300 0.046 0.000 1.080 271 I CB 1.119 39.136 38.000 0.028 0.000 1.205 271 I HN -0.047 nan 8.210 nan 0.000 0.459 272 K N 7.234 127.685 120.400 0.084 0.000 2.143 272 K HA 0.374 4.694 4.320 -0.001 0.000 0.272 272 K C -1.397 175.330 176.600 0.211 0.000 1.001 272 K CA -0.521 55.833 56.287 0.111 0.000 0.915 272 K CB 1.774 34.314 32.500 0.068 0.000 1.047 272 K HN 0.581 nan 8.250 nan 0.000 0.458 273 W N 4.631 125.921 121.300 -0.017 0.000 2.781 273 W HA 0.122 4.782 4.660 0.000 0.000 0.333 273 W C -0.962 175.548 176.519 -0.015 0.000 1.047 273 W CA -0.657 56.677 57.345 -0.019 0.000 1.236 273 W CB 1.473 30.915 29.460 -0.030 0.000 1.394 273 W HN 0.774 nan 8.180 nan 0.000 0.466 274 D N 2.771 122.814 120.400 -0.595 0.000 2.501 274 D HA 0.249 4.888 4.640 -0.001 0.000 0.224 274 D C 1.282 177.081 176.300 -0.836 0.000 1.202 274 D CA 0.308 53.966 54.000 -0.569 0.000 0.829 274 D CB 0.361 40.991 40.800 -0.283 0.000 1.023 274 D HN 0.760 nan 8.370 nan 0.000 0.499 275 G N 0.909 108.714 108.800 -1.659 0.000 2.317 275 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.227 275 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.227 275 G C 1.144 175.494 174.900 -0.917 0.000 1.042 275 G CA 0.366 44.805 45.100 -1.101 0.000 0.623 275 G HN 0.422 nan 8.290 nan 0.000 0.509 276 K N 0.023 119.925 120.400 -0.830 0.000 2.474 276 K HA 0.370 4.689 4.320 -0.001 0.000 0.204 276 K C 0.320 176.876 176.600 -0.073 0.000 1.220 276 K CA 0.563 56.665 56.287 -0.308 0.000 0.966 276 K CB 1.117 33.523 32.500 -0.157 0.000 1.049 276 K HN 0.352 nan 8.250 nan 0.000 0.554 277 E N 0.840 120.956 120.200 -0.139 0.000 2.304 277 E HA 0.272 4.621 4.350 -0.001 0.000 0.277 277 E C -1.935 174.920 176.600 0.425 0.000 0.898 277 E CA -0.639 55.892 56.400 0.220 0.000 0.764 277 E CB 1.607 31.353 29.700 0.076 0.000 1.216 277 E HN -0.062 nan 8.360 nan 0.000 0.419 278 L N 3.813 125.329 121.223 0.488 0.000 2.264 278 L HA 0.523 4.862 4.340 -0.001 0.000 0.289 278 L C -1.030 175.942 176.870 0.169 0.000 1.044 278 L CA 0.101 55.158 54.840 0.362 0.000 0.807 278 L CB 1.444 43.597 42.059 0.157 0.000 1.192 278 L HN 0.589 nan 8.230 nan 0.000 0.425 279 T N 5.773 120.410 114.554 0.138 0.000 2.823 279 T HA 0.574 4.924 4.350 -0.001 0.000 0.279 279 T C -0.165 174.572 174.700 0.062 0.000 0.998 279 T CA -0.297 61.851 62.100 0.081 0.000 0.994 279 T CB 1.199 70.106 68.868 0.066 0.000 0.960 279 T HN 0.363 nan 8.240 nan 0.000 0.448 280 I N 2.263 122.861 120.570 0.046 0.000 2.382 280 I HA 0.217 4.386 4.170 -0.001 0.000 0.285 280 I C -0.088 176.054 176.117 0.040 0.000 1.007 280 I CA -0.885 60.440 61.300 0.042 0.000 1.142 280 I CB 1.321 39.346 38.000 0.042 0.000 1.289 280 I HN 0.513 nan 8.210 nan 0.000 0.453 281 D N 6.143 126.564 120.400 0.035 0.000 2.368 281 D HA -0.012 4.628 4.640 -0.001 0.000 0.268 281 D C 0.909 177.230 176.300 0.036 0.000 1.298 281 D CA 0.517 54.535 54.000 0.030 0.000 0.938 281 D CB 0.555 41.368 40.800 0.022 0.000 1.101 281 D HN 0.447 nan 8.370 nan 0.000 0.509 282 N N 2.919 121.645 118.700 0.043 0.000 2.463 282 N HA -0.037 4.702 4.740 -0.001 0.000 0.181 282 N C 1.358 176.884 175.510 0.027 0.000 1.078 282 N CA 0.153 53.238 53.050 0.059 0.000 0.902 282 N CB 0.360 38.899 38.487 0.087 0.000 0.970 282 N HN 0.353 nan 8.380 nan 0.000 0.451 283 R N 0.816 121.324 120.500 0.014 0.000 2.189 283 R HA 0.003 4.343 4.340 -0.001 0.000 0.223 283 R C 1.317 177.612 176.300 -0.008 0.000 1.092 283 R CA 0.728 56.826 56.100 -0.003 0.000 0.989 283 R CB 0.231 30.529 30.300 -0.003 0.000 0.876 283 R HN 0.172 nan 8.270 nan 0.000 0.457 284 E N 0.003 120.204 120.200 0.001 0.000 2.140 284 E HA -0.053 4.297 4.350 -0.001 0.000 0.191 284 E C 0.884 177.480 176.600 -0.007 0.000 0.973 284 E CA 0.106 56.505 56.400 -0.003 0.000 0.829 284 E CB -0.336 29.368 29.700 0.006 0.000 0.781 284 E HN 0.156 nan 8.360 nan 0.000 0.466 285 C N 1.143 120.446 119.300 0.004 0.000 2.775 285 C HA 0.064 4.524 4.460 -0.001 0.000 0.391 285 C C 1.771 176.736 174.990 -0.043 0.000 1.295 285 C CA 0.484 59.505 59.018 0.004 0.000 2.119 285 C CB 0.051 27.820 27.740 0.049 0.000 2.705 285 C HN 0.296 nan 8.230 nan 0.000 0.710 286 V N 0.130 120.005 119.914 -0.065 0.000 3.544 286 V HA 0.456 4.575 4.120 -0.001 0.000 0.298 286 V C 0.521 176.519 176.094 -0.160 0.000 1.580 286 V CA 0.287 62.524 62.300 -0.105 0.000 1.122 286 V CB -1.213 30.571 31.823 -0.064 0.000 0.951 286 V HN 1.042 nan 8.190 nan 0.000 0.448 287 R N -0.053 120.353 120.500 -0.156 0.000 3.532 287 R HA -0.187 4.153 4.340 -0.001 0.000 0.284 287 R C 1.032 177.270 176.300 -0.103 0.000 1.140 287 R CA 0.760 56.699 56.100 -0.269 0.000 0.768 287 R CB -2.756 26.995 30.300 -0.915 0.000 1.252 287 R HN 0.959 nan 8.270 nan 0.000 0.454 288 C N -1.050 118.245 119.300 -0.008 0.000 2.546 288 C HA 0.191 4.650 4.460 -0.001 0.000 0.275 288 C C 2.002 177.031 174.990 0.065 0.000 1.393 288 C CA 0.014 59.042 59.018 0.016 0.000 1.703 288 C CB -0.308 27.444 27.740 0.020 0.000 1.710 288 C HN 0.651 nan 8.230 nan 0.000 0.581 289 M N 0.324 119.988 119.600 0.105 0.000 2.755 289 M HA -0.386 4.093 4.480 -0.001 0.000 0.128 289 M C 1.328 177.641 176.300 0.021 0.000 0.721 289 M CA 2.570 57.919 55.300 0.081 0.000 0.489 289 M CB -2.647 29.976 32.600 0.038 0.000 1.832 289 M HN 0.848 nan 8.290 nan 0.000 0.250 290 H N 0.361 119.409 119.070 -0.036 0.000 2.414 290 H HA -0.252 4.304 4.556 -0.001 0.000 0.290 290 H C 2.262 177.530 175.328 -0.100 0.000 1.125 290 H CA 3.636 59.650 56.048 -0.057 0.000 1.207 290 H CB -0.248 29.493 29.762 -0.035 0.000 1.356 290 H HN 0.816 nan 8.280 nan 0.000 0.494 291 C N -0.892 118.272 119.300 -0.226 0.000 2.450 291 C HA 0.085 4.544 4.460 -0.001 0.000 0.279 291 C C 2.686 177.476 174.990 -0.334 0.000 1.335 291 C CA 0.353 59.186 59.018 -0.308 0.000 1.749 291 C CB -1.099 26.546 27.740 -0.158 0.000 1.963 291 C HN 0.627 nan 8.230 nan 0.000 0.501 292 I N 2.257 122.645 120.570 -0.303 0.000 2.133 292 I HA -0.151 4.018 4.170 -0.001 0.000 0.238 292 I C 2.435 178.271 176.117 -0.469 0.000 1.074 292 I CA 1.689 62.744 61.300 -0.409 0.000 1.342 292 I CB -0.731 36.953 38.000 -0.527 0.000 1.053 292 I HN 0.283 nan 8.210 nan 0.000 0.404 293 N N 1.277 119.698 118.700 -0.464 0.000 2.122 293 N HA -0.249 4.491 4.740 -0.001 0.000 0.199 293 N C 1.711 177.121 175.510 -0.166 0.000 1.007 293 N CA 1.516 54.444 53.050 -0.204 0.000 0.892 293 N CB -0.431 38.002 38.487 -0.090 0.000 1.050 293 N HN 0.294 nan 8.380 nan 0.000 0.468 294 K N -0.102 120.092 120.400 -0.343 0.000 2.155 294 K HA 0.115 4.434 4.320 -0.001 0.000 0.203 294 K C 0.620 176.944 176.600 -0.459 0.000 1.052 294 K CA 0.632 56.687 56.287 -0.386 0.000 0.948 294 K CB 0.150 32.319 32.500 -0.551 0.000 0.728 294 K HN 0.314 nan 8.250 nan 0.000 0.448 295 M N 1.147 120.456 119.600 -0.484 0.000 3.053 295 M HA 0.130 4.610 4.480 -0.001 0.000 0.293 295 M C -2.040 174.143 176.300 -0.195 0.000 1.470 295 M CA -1.229 53.657 55.300 -0.689 0.000 0.582 295 M CB 1.850 33.919 32.600 -0.885 0.000 1.435 295 M HN -0.216 nan 8.290 nan 0.000 0.451 296 P HA -0.128 nan 4.420 nan 0.000 0.223 296 P C 0.597 178.027 177.300 0.216 0.000 1.144 296 P CA 1.304 64.530 63.100 0.211 0.000 0.783 296 P CB 0.107 32.018 31.700 0.350 0.000 0.771 297 K N -0.927 119.649 120.400 0.295 0.000 2.400 297 K HA 0.221 4.541 4.320 -0.001 0.000 0.194 297 K C 1.830 178.540 176.600 0.184 0.000 1.033 297 K CA 0.750 57.169 56.287 0.221 0.000 1.021 297 K CB 0.131 32.735 32.500 0.173 0.000 0.808 297 K HN 0.061 nan 8.250 nan 0.000 0.505 298 A N 0.065 123.009 122.820 0.207 0.000 2.211 298 A HA 0.233 4.553 4.320 -0.001 0.000 0.208 298 A C 0.049 177.632 177.584 -0.002 0.000 1.250 298 A CA 0.033 52.131 52.037 0.102 0.000 0.935 298 A CB 0.565 19.649 19.000 0.140 0.000 0.982 298 A HN 0.051 nan 8.150 nan 0.000 0.490 299 L N 0.553 121.748 121.223 -0.046 0.000 2.362 299 L HA 0.537 4.876 4.340 -0.001 0.000 0.275 299 L C -0.553 176.230 176.870 -0.144 0.000 0.998 299 L CA 0.030 54.799 54.840 -0.118 0.000 0.820 299 L CB 2.005 43.958 42.059 -0.177 0.000 1.270 299 L HN 0.115 nan 8.230 nan 0.000 0.415 300 K N 3.634 123.922 120.400 -0.186 0.000 2.469 300 K HA 0.568 4.887 4.320 -0.001 0.000 0.254 300 K C -2.645 173.678 176.600 -0.461 0.000 0.939 300 K CA -1.914 54.229 56.287 -0.240 0.000 0.812 300 K CB 2.171 34.589 32.500 -0.137 0.000 1.301 300 K HN 0.201 nan 8.250 nan 0.000 0.433 301 P HA -0.066 nan 4.420 nan 0.000 0.265 301 P C 0.101 176.866 177.300 -0.891 0.000 1.187 301 P CA 0.094 62.414 63.100 -1.300 0.000 0.766 301 P CB 0.393 31.571 31.700 -0.871 0.000 0.820 302 G N 2.081 110.153 108.800 -1.213 0.000 2.794 302 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.249 302 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.249 302 G C 0.602 175.426 174.900 -0.127 0.000 1.236 302 G CA -0.178 44.676 45.100 -0.410 0.000 0.880 302 G HN 0.405 nan 8.290 nan 0.000 0.586 303 D N -0.923 119.469 120.400 -0.012 0.000 2.289 303 D HA -0.033 4.607 4.640 -0.001 0.000 0.207 303 D C 1.035 177.395 176.300 0.101 0.000 0.966 303 D CA 0.665 54.685 54.000 0.034 0.000 0.868 303 D CB 0.321 41.135 40.800 0.023 0.000 0.943 303 D HN 0.612 nan 8.370 nan 0.000 0.514 304 E N 1.328 121.613 120.200 0.141 0.000 1.998 304 E HA 0.183 4.533 4.350 -0.001 0.000 0.257 304 E C -0.326 176.449 176.600 0.291 0.000 1.038 304 E CA -0.340 56.156 56.400 0.161 0.000 0.869 304 E CB 0.300 30.044 29.700 0.074 0.000 1.135 304 E HN -0.017 nan 8.360 nan 0.000 0.430 305 R N 1.703 122.404 120.500 0.335 0.000 2.782 305 R HA 0.817 5.157 4.340 -0.001 0.000 0.258 305 R C 0.126 176.697 176.300 0.452 0.000 1.055 305 R CA -0.382 55.973 56.100 0.425 0.000 1.065 305 R CB 1.957 32.444 30.300 0.312 0.000 1.172 305 R HN 0.528 nan 8.270 nan 0.000 0.510 306 G N -0.871 108.107 108.800 0.297 0.000 2.356 306 G HA2 0.500 4.459 3.960 -0.001 0.000 0.281 306 G HA3 0.500 4.459 3.960 -0.001 0.000 0.281 306 G C -2.031 172.754 174.900 -0.193 0.000 1.246 306 G CA -0.098 44.875 45.100 -0.211 0.000 0.889 306 G HN 0.695 nan 8.290 nan 0.000 0.486 307 A N -1.145 121.383 122.820 -0.485 0.000 2.498 307 A HA 0.877 5.197 4.320 -0.001 0.000 0.298 307 A C -0.506 176.915 177.584 -0.272 0.000 1.075 307 A CA -0.245 51.618 52.037 -0.289 0.000 0.714 307 A CB 1.711 20.469 19.000 -0.403 0.000 1.299 307 A HN 1.049 nan 8.150 nan 0.000 0.407 308 T N 1.657 116.124 114.554 -0.145 0.000 2.829 308 T HA 0.561 4.910 4.350 -0.001 0.000 0.282 308 T C -0.289 174.283 174.700 -0.214 0.000 0.990 308 T CA 0.070 62.090 62.100 -0.134 0.000 1.028 308 T CB 0.364 69.189 68.868 -0.072 0.000 0.951 308 T HN 0.401 nan 8.240 nan 0.000 0.460 309 I N 4.312 124.720 120.570 -0.271 0.000 2.321 309 I HA 0.392 4.561 4.170 -0.001 0.000 0.291 309 I C -0.432 175.458 176.117 -0.378 0.000 0.998 309 I CA -0.642 60.397 61.300 -0.435 0.000 1.227 309 I CB 0.899 38.545 38.000 -0.590 0.000 1.368 309 I HN 0.301 nan 8.210 nan 0.000 0.466 310 L N 6.816 127.796 121.223 -0.404 0.000 2.329 310 L HA 0.594 4.934 4.340 -0.001 0.000 0.279 310 L C -0.607 175.963 176.870 -0.501 0.000 1.014 310 L CA -0.789 53.832 54.840 -0.365 0.000 0.814 310 L CB 2.186 44.106 42.059 -0.231 0.000 1.257 310 L HN 0.465 nan 8.230 nan 0.000 0.424 311 I N 1.470 121.639 120.570 -0.668 0.000 2.441 311 I HA 0.699 4.869 4.170 -0.001 0.000 0.295 311 I C 0.662 176.162 176.117 -1.029 0.000 0.994 311 I CA 0.435 61.251 61.300 -0.807 0.000 1.144 311 I CB 1.622 39.089 38.000 -0.889 0.000 1.314 311 I HN 0.755 nan 8.210 nan 0.000 0.445 312 G N 4.084 112.444 108.800 -0.733 0.000 2.184 312 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.206 312 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.206 312 G C 0.647 175.317 174.900 -0.384 0.000 0.995 312 G CA -0.260 44.440 45.100 -0.667 0.000 0.651 312 G HN 1.170 nan 8.290 nan 0.000 0.511 313 G N 0.720 109.333 108.800 -0.312 0.000 2.321 313 G HA2 0.530 4.489 3.960 -0.001 0.000 0.237 313 G HA3 0.530 4.489 3.960 -0.001 0.000 0.237 313 G C 0.149 174.926 174.900 -0.205 0.000 1.282 313 G CA 1.162 46.146 45.100 -0.193 0.000 0.886 313 G HN 1.506 nan 8.290 nan 0.000 0.528 314 K N 0.312 120.629 120.400 -0.139 0.000 2.660 314 K HA 0.633 4.953 4.320 -0.001 0.000 0.285 314 K C -0.323 176.229 176.600 -0.081 0.000 0.997 314 K CA -0.759 55.448 56.287 -0.134 0.000 0.861 314 K CB 0.586 32.986 32.500 -0.167 0.000 1.469 314 K HN 0.792 nan 8.250 nan 0.000 0.395 315 A N 1.270 124.049 122.820 -0.068 0.000 2.346 315 A HA 0.363 4.683 4.320 -0.001 0.000 0.255 315 A C -1.645 175.896 177.584 -0.071 0.000 1.113 315 A CA -1.007 50.995 52.037 -0.059 0.000 0.798 315 A CB -0.642 18.338 19.000 -0.032 0.000 1.073 315 A HN 0.681 nan 8.150 nan 0.000 0.502 316 P HA -0.055 nan 4.420 nan 0.000 0.216 316 P C -0.053 177.171 177.300 -0.127 0.000 1.153 316 P CA 0.891 63.866 63.100 -0.209 0.000 0.848 316 P CB -0.101 31.331 31.700 -0.447 0.000 0.787 317 F N -1.034 118.953 119.950 0.062 0.000 2.538 317 F HA 0.007 4.534 4.527 -0.001 0.000 0.371 317 F C 1.777 177.634 175.800 0.094 0.000 1.087 317 F CA 0.208 58.256 58.000 0.080 0.000 1.250 317 F CB 0.021 39.073 39.000 0.086 0.000 1.110 317 F HN -0.290 nan 8.300 nan 0.000 0.570 318 V N 2.234 122.320 119.914 0.287 0.000 2.922 318 V HA -0.018 4.101 4.120 -0.001 0.000 0.242 318 V C 1.404 177.642 176.094 0.240 0.000 1.094 318 V CA 0.994 63.483 62.300 0.315 0.000 1.106 318 V CB -0.103 31.849 31.823 0.215 0.000 0.799 318 V HN 0.723 nan 8.190 nan 0.000 0.474 319 E N 0.336 120.667 120.200 0.219 0.000 2.465 319 E HA 0.421 4.771 4.350 -0.001 0.000 0.191 319 E C 0.722 177.514 176.600 0.320 0.000 1.053 319 E CA 0.527 57.097 56.400 0.283 0.000 0.869 319 E CB 0.492 30.443 29.700 0.419 0.000 0.977 319 E HN 0.555 nan 8.360 nan 0.000 0.483 320 G N 0.830 109.747 108.800 0.195 0.000 2.465 320 G HA2 0.135 4.095 3.960 -0.001 0.000 0.681 320 G HA3 0.135 4.095 3.960 -0.001 0.000 0.681 320 G C -0.687 174.278 174.900 0.109 0.000 1.340 320 G CA -0.729 44.457 45.100 0.143 0.000 0.884 320 G HN 0.213 nan 8.290 nan 0.000 0.650 321 A N -0.314 122.530 122.820 0.041 0.000 2.498 321 A HA 0.632 4.952 4.320 -0.001 0.000 0.239 321 A C 0.495 178.131 177.584 0.087 0.000 1.068 321 A CA 0.537 52.587 52.037 0.020 0.000 0.766 321 A CB 0.640 19.633 19.000 -0.012 0.000 1.003 321 A HN 1.925 nan 8.150 nan 0.000 0.497 322 V N 3.806 123.753 119.914 0.055 0.000 2.638 322 V HA 0.337 4.457 4.120 -0.001 0.000 0.306 322 V C -0.257 175.877 176.094 0.066 0.000 1.052 322 V CA -0.255 62.112 62.300 0.112 0.000 0.885 322 V CB 1.674 33.540 31.823 0.071 0.000 0.999 322 V HN 0.752 nan 8.190 nan 0.000 0.424 323 I N 3.560 124.191 120.570 0.103 0.000 2.331 323 I HA 0.483 4.652 4.170 -0.001 0.000 0.292 323 I C 1.199 177.391 176.117 0.126 0.000 0.998 323 I CA -0.112 61.229 61.300 0.068 0.000 1.267 323 I CB 1.471 39.506 38.000 0.058 0.000 1.386 323 I HN 0.761 nan 8.210 nan 0.000 0.476 324 G N 5.209 114.022 108.800 0.023 0.000 2.594 324 G HA2 0.193 4.153 3.960 -0.001 0.000 0.243 324 G HA3 0.193 4.153 3.960 -0.001 0.000 0.243 324 G C -1.075 173.868 174.900 0.072 0.000 1.229 324 G CA -0.289 44.779 45.100 -0.055 0.000 0.843 324 G HN 0.802 nan 8.290 nan 0.000 0.578 325 W N -0.064 121.187 121.300 -0.081 0.000 2.850 325 W HA 0.630 5.289 4.660 -0.001 0.000 0.349 325 W C -0.844 175.632 176.519 -0.073 0.000 1.133 325 W CA -1.542 55.770 57.345 -0.055 0.000 1.117 325 W CB 0.845 30.297 29.460 -0.014 0.000 1.442 325 W HN 0.384 nan 8.180 nan 0.000 0.575 326 V N 3.376 123.382 119.914 0.153 0.000 2.485 326 V HA 0.292 4.412 4.120 -0.001 0.000 0.287 326 V C 0.745 176.845 176.094 0.010 0.000 1.022 326 V CA 1.057 63.372 62.300 0.025 0.000 1.067 326 V CB 0.036 31.898 31.823 0.065 0.000 0.967 326 V HN 0.920 nan 8.190 nan 0.000 0.479 327 A N 5.019 127.784 122.820 -0.092 0.000 1.988 327 A HA 0.407 4.726 4.320 -0.001 0.000 0.201 327 A C 0.574 178.175 177.584 0.028 0.000 1.410 327 A CA 0.287 52.339 52.037 0.025 0.000 0.832 327 A CB 0.562 19.567 19.000 0.008 0.000 0.981 327 A HN 0.592 nan 8.150 nan 0.000 0.492 328 V N 1.318 121.196 119.914 -0.059 0.000 2.357 328 V HA 0.262 4.382 4.120 -0.001 0.000 0.281 328 V C -2.107 173.958 176.094 -0.048 0.000 1.015 328 V CA -1.045 61.221 62.300 -0.057 0.000 0.827 328 V CB 1.284 33.046 31.823 -0.101 0.000 1.018 328 V HN 0.166 nan 8.190 nan 0.000 0.432 329 P HA -0.143 nan 4.420 nan 0.000 0.216 329 P C -0.007 177.355 177.300 0.103 0.000 1.157 329 P CA 1.563 64.683 63.100 0.035 0.000 0.880 329 P CB 0.217 31.947 31.700 0.050 0.000 0.791 330 F N -1.145 118.766 119.950 -0.065 0.000 2.585 330 F HA 0.558 5.085 4.527 -0.000 0.000 0.319 330 F C -1.303 174.464 175.800 -0.054 0.000 1.165 330 F CA -1.103 56.862 58.000 -0.059 0.000 0.949 330 F CB 1.609 40.583 39.000 -0.044 0.000 1.218 330 F HN -0.367 nan 8.300 nan 0.000 0.453 331 V N 5.204 124.687 119.914 -0.718 0.000 2.925 331 V HA 0.552 4.672 4.120 -0.001 0.000 0.311 331 V C -1.054 174.586 176.094 -0.756 0.000 1.104 331 V CA -0.469 61.512 62.300 -0.531 0.000 0.954 331 V CB 2.280 33.930 31.823 -0.288 0.000 1.022 331 V HN 0.781 nan 8.190 nan 0.000 0.427 332 E N 2.896 122.849 120.200 -0.412 0.000 2.349 332 E HA 0.494 4.844 4.350 -0.001 0.000 0.265 332 E C -0.793 175.701 176.600 -0.176 0.000 1.064 332 E CA -0.163 56.084 56.400 -0.255 0.000 0.886 332 E CB 1.609 31.285 29.700 -0.041 0.000 1.036 332 E HN 0.458 nan 8.360 nan 0.000 0.413 333 V N 3.043 122.895 119.914 -0.103 0.000 2.313 333 V HA 0.206 4.325 4.120 -0.001 0.000 0.262 333 V C -0.872 175.348 176.094 0.211 0.000 1.011 333 V CA -0.519 61.769 62.300 -0.021 0.000 0.858 333 V CB -0.335 31.290 31.823 -0.329 0.000 1.104 333 V HN 0.651 nan 8.190 nan 0.000 0.456 334 E N 1.374 121.687 120.200 0.190 0.000 2.288 334 E HA 0.617 4.966 4.350 -0.001 0.000 0.268 334 E C -0.713 175.639 176.600 -0.414 0.000 0.885 334 E CA -1.168 55.256 56.400 0.040 0.000 0.767 334 E CB 2.349 32.052 29.700 0.004 0.000 1.220 334 E HN 0.219 nan 8.360 nan 0.000 0.427 335 K N 2.031 122.000 120.400 -0.718 0.000 2.489 335 K HA 0.054 4.373 4.320 -0.001 0.000 0.278 335 K C -1.518 174.781 176.600 -0.501 0.000 1.000 335 K CA -1.076 54.575 56.287 -1.060 0.000 1.012 335 K CB 0.441 32.623 32.500 -0.530 0.000 0.903 335 K HN 0.461 nan 8.250 nan 0.000 0.485 336 P HA 0.067 nan 4.420 nan 0.000 0.254 336 P C -1.173 175.936 177.300 -0.318 0.000 1.494 336 P CA -0.158 62.678 63.100 -0.440 0.000 0.961 336 P CB -0.045 31.546 31.700 -0.182 0.000 1.493 337 Y N -1.148 119.138 120.300 -0.023 0.000 3.790 337 Y HA -0.214 4.335 4.550 -0.001 0.000 0.226 337 Y C 1.132 177.013 175.900 -0.031 0.000 1.257 337 Y CA 0.140 58.221 58.100 -0.032 0.000 1.765 337 Y CB -3.119 35.327 38.460 -0.023 0.000 1.552 337 Y HN 0.075 nan 8.280 nan 0.000 0.650 338 D N 0.741 121.163 120.400 0.036 0.000 2.144 338 D HA -0.157 4.482 4.640 -0.001 0.000 0.199 338 D C 1.935 178.243 176.300 0.013 0.000 0.984 338 D CA 1.502 55.513 54.000 0.017 0.000 0.834 338 D CB -0.028 40.764 40.800 -0.013 0.000 0.955 338 D HN 0.751 nan 8.370 nan 0.000 0.465 339 E N 0.068 120.272 120.200 0.008 0.000 2.110 339 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 339 E C 2.215 178.806 176.600 -0.014 0.000 0.988 339 E CA 0.571 56.964 56.400 -0.013 0.000 0.804 339 E CB 0.032 29.718 29.700 -0.023 0.000 0.745 339 E HN 0.260 nan 8.360 nan 0.000 0.458 340 I N 0.500 121.081 120.570 0.019 0.000 2.233 340 I HA -0.238 3.932 4.170 -0.001 0.000 0.243 340 I C 2.331 178.428 176.117 -0.034 0.000 1.093 340 I CA 0.989 62.306 61.300 0.028 0.000 1.380 340 I CB -0.109 37.922 38.000 0.051 0.000 1.067 340 I HN -0.015 nan 8.210 nan 0.000 0.413 341 K N 0.475 120.886 120.400 0.018 0.000 2.103 341 K HA -0.256 4.063 4.320 -0.001 0.000 0.207 341 K C 2.051 178.615 176.600 -0.060 0.000 1.048 341 K CA 1.583 57.893 56.287 0.038 0.000 0.930 341 K CB -0.143 32.429 32.500 0.121 0.000 0.716 341 K HN 0.304 nan 8.250 nan 0.000 0.444 342 E N 0.818 120.982 120.200 -0.059 0.000 2.047 342 E HA -0.163 4.187 4.350 -0.001 0.000 0.191 342 E C 1.950 178.450 176.600 -0.167 0.000 0.987 342 E CA 0.956 57.305 56.400 -0.085 0.000 0.799 342 E CB 0.039 29.702 29.700 -0.061 0.000 0.752 342 E HN 0.224 nan 8.360 nan 0.000 0.449 343 I N 0.748 121.213 120.570 -0.175 0.000 2.179 343 I HA -0.304 3.866 4.170 -0.001 0.000 0.242 343 I C 2.382 178.243 176.117 -0.427 0.000 1.088 343 I CA 0.862 62.032 61.300 -0.217 0.000 1.357 343 I CB -0.177 37.779 38.000 -0.073 0.000 1.051 343 I HN 0.202 nan 8.210 nan 0.000 0.409 344 L N 0.339 121.171 121.223 -0.652 0.000 1.989 344 L HA -0.262 4.078 4.340 -0.001 0.000 0.211 344 L C 2.581 178.667 176.870 -1.308 0.000 1.071 344 L CA 1.724 55.767 54.840 -1.329 0.000 0.749 344 L CB -0.601 40.528 42.059 -1.550 0.000 0.890 344 L HN 0.263 nan 8.230 nan 0.000 0.431 345 E N -0.229 119.550 120.200 -0.702 0.000 2.118 345 E HA -0.240 4.109 4.350 -0.001 0.000 0.195 345 E C 2.223 178.718 176.600 -0.176 0.000 0.992 345 E CA 1.106 57.344 56.400 -0.270 0.000 0.804 345 E CB -0.190 29.494 29.700 -0.027 0.000 0.741 345 E HN 0.530 nan 8.360 nan 0.000 0.458 346 A N 1.394 124.083 122.820 -0.218 0.000 1.858 346 A HA -0.200 4.120 4.320 -0.001 0.000 0.216 346 A C 2.206 179.728 177.584 -0.103 0.000 1.190 346 A CA 1.231 53.182 52.037 -0.143 0.000 0.617 346 A CB -0.684 18.204 19.000 -0.187 0.000 0.827 346 A HN 0.134 nan 8.150 nan 0.000 0.443 347 I N -1.542 118.885 120.570 -0.238 0.000 2.118 347 I HA -0.337 3.833 4.170 -0.001 0.000 0.241 347 I C 2.590 178.741 176.117 0.058 0.000 1.070 347 I CA 1.528 62.778 61.300 -0.083 0.000 1.327 347 I CB -0.475 37.373 38.000 -0.253 0.000 1.034 347 I HN 0.513 nan 8.210 nan 0.000 0.405 348 W N 1.325 122.463 121.300 -0.270 0.000 2.318 348 W HA -0.216 4.444 4.660 -0.000 0.000 0.313 348 W C 2.444 178.912 176.519 -0.084 0.000 1.221 348 W CA 0.952 58.095 57.345 -0.338 0.000 1.266 348 W CB -1.602 27.520 29.460 -0.564 0.000 1.150 348 W HN 0.248 nan 8.180 nan 0.000 0.496 349 D N -1.150 119.381 120.400 0.218 0.000 2.116 349 D HA -0.210 4.430 4.640 -0.001 0.000 0.193 349 D C 1.788 178.226 176.300 0.229 0.000 0.998 349 D CA 1.698 55.812 54.000 0.190 0.000 0.836 349 D CB -1.113 39.775 40.800 0.147 0.000 0.951 349 D HN 0.260 nan 8.370 nan 0.000 0.449 350 W N 0.203 121.544 121.300 0.068 0.000 2.388 350 W HA -0.155 4.505 4.660 -0.000 0.000 0.294 350 W C 2.100 178.716 176.519 0.162 0.000 1.212 350 W CA 0.783 58.181 57.345 0.089 0.000 1.271 350 W CB -0.654 28.849 29.460 0.071 0.000 1.126 350 W HN 0.093 nan 8.180 nan 0.000 0.535 351 W N 1.509 122.765 121.300 -0.074 0.000 2.418 351 W HA -0.083 4.577 4.660 -0.000 0.000 0.292 351 W C 1.902 178.300 176.519 -0.203 0.000 1.213 351 W CA 2.056 59.236 57.345 -0.276 0.000 1.283 351 W CB -0.876 28.488 29.460 -0.161 0.000 1.119 351 W HN -0.076 nan 8.180 nan 0.000 0.542 352 D N -0.181 120.138 120.400 -0.136 0.000 2.224 352 D HA -0.203 4.437 4.640 -0.001 0.000 0.205 352 D C 1.877 178.100 176.300 -0.127 0.000 0.965 352 D CA 1.530 55.406 54.000 -0.207 0.000 0.852 352 D CB -0.034 40.751 40.800 -0.025 0.000 0.947 352 D HN 0.236 nan 8.370 nan 0.000 0.494 353 E N -0.017 120.139 120.200 -0.072 0.000 2.076 353 E HA -0.065 4.284 4.350 -0.001 0.000 0.190 353 E C 1.464 177.998 176.600 -0.110 0.000 0.979 353 E CA 1.120 57.488 56.400 -0.053 0.000 0.807 353 E CB 0.125 29.838 29.700 0.022 0.000 0.761 353 E HN 0.166 nan 8.360 nan 0.000 0.454 354 E N -0.271 119.801 120.200 -0.213 0.000 2.447 354 E HA 0.182 4.531 4.350 -0.001 0.000 0.204 354 E C 0.581 177.051 176.600 -0.216 0.000 0.977 354 E CA 0.475 56.734 56.400 -0.234 0.000 0.950 354 E CB 0.426 29.893 29.700 -0.389 0.000 0.975 354 E HN 0.184 nan 8.360 nan 0.000 0.496 355 G N 1.857 110.511 108.800 -0.243 0.000 2.441 355 G HA2 0.109 4.068 3.960 -0.001 0.000 0.243 355 G HA3 0.109 4.068 3.960 -0.001 0.000 0.243 355 G C -0.024 174.805 174.900 -0.119 0.000 1.281 355 G CA -0.219 44.782 45.100 -0.165 0.000 0.854 355 G HN -0.073 nan 8.290 nan 0.000 0.560 356 K N 0.321 120.697 120.400 -0.040 0.000 2.107 356 K HA 0.217 4.537 4.320 -0.001 0.000 0.251 356 K C 0.079 176.678 176.600 -0.001 0.000 1.012 356 K CA -0.605 55.681 56.287 -0.001 0.000 0.920 356 K CB 0.901 33.422 32.500 0.035 0.000 1.033 356 K HN 0.404 nan 8.250 nan 0.000 0.478 357 F N 2.364 122.253 119.950 -0.102 0.000 2.548 357 F HA -0.174 4.353 4.527 -0.001 0.000 0.403 357 F C 0.582 176.285 175.800 -0.161 0.000 1.004 357 F CA 0.934 58.858 58.000 -0.127 0.000 1.177 357 F CB -0.069 38.865 39.000 -0.110 0.000 0.974 357 F HN 0.583 nan 8.300 nan 0.000 0.541 358 R N 2.426 122.385 120.500 -0.901 0.000 3.770 358 R HA -0.261 4.079 4.340 -0.001 0.000 0.305 358 R C -0.263 175.814 176.300 -0.372 0.000 1.184 358 R CA 1.065 56.541 56.100 -1.040 0.000 0.823 358 R CB -1.602 27.961 30.300 -1.228 0.000 1.285 358 R HN 0.793 nan 8.270 nan 0.000 0.499 359 E N 1.289 121.474 120.200 -0.025 0.000 2.174 359 E HA 0.174 4.523 4.350 -0.001 0.000 0.282 359 E C -0.041 176.843 176.600 0.474 0.000 0.992 359 E CA -0.727 55.785 56.400 0.188 0.000 0.803 359 E CB 0.696 30.480 29.700 0.139 0.000 1.090 359 E HN 0.016 nan 8.360 nan 0.000 0.396 360 R N 3.222 123.936 120.500 0.357 0.000 2.615 360 R HA 0.096 4.436 4.340 -0.001 0.000 0.270 360 R C 1.196 177.471 176.300 -0.041 0.000 1.081 360 R CA -0.288 55.927 56.100 0.191 0.000 1.154 360 R CB 0.338 30.633 30.300 -0.009 0.000 1.063 360 R HN 0.697 nan 8.270 nan 0.000 0.519 361 I N 1.775 122.100 120.570 -0.408 0.000 2.264 361 I HA -0.166 4.003 4.170 -0.001 0.000 0.248 361 I C 1.969 177.893 176.117 -0.322 0.000 1.111 361 I CA 1.987 62.976 61.300 -0.517 0.000 1.382 361 I CB -0.761 36.885 38.000 -0.590 0.000 1.060 361 I HN 0.841 nan 8.210 nan 0.000 0.418 362 G N -0.379 108.185 108.800 -0.393 0.000 2.440 362 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.218 362 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.218 362 G C 1.561 176.149 174.900 -0.519 0.000 1.154 362 G CA 1.008 45.838 45.100 -0.450 0.000 0.767 362 G HN 0.517 nan 8.290 nan 0.000 0.552 363 E N -0.328 119.648 120.200 -0.372 0.000 2.047 363 E HA -0.070 4.279 4.350 -0.001 0.000 0.191 363 E C 2.378 179.007 176.600 0.048 0.000 0.987 363 E CA 0.703 57.008 56.400 -0.158 0.000 0.799 363 E CB -0.238 29.445 29.700 -0.028 0.000 0.752 363 E HN 0.301 nan 8.360 nan 0.000 0.449 364 L N 1.283 122.527 121.223 0.036 0.000 2.043 364 L HA -0.216 4.124 4.340 -0.001 0.000 0.212 364 L C 2.015 178.997 176.870 0.186 0.000 1.075 364 L CA 1.676 56.548 54.840 0.054 0.000 0.752 364 L CB -0.245 41.775 42.059 -0.065 0.000 0.891 364 L HN 0.150 nan 8.230 nan 0.000 0.432 365 I N -2.485 118.225 120.570 0.233 0.000 2.315 365 I HA -0.262 3.908 4.170 -0.001 0.000 0.248 365 I C 2.018 178.395 176.117 0.434 0.000 1.117 365 I CA 0.750 62.286 61.300 0.394 0.000 1.404 365 I CB -0.536 37.613 38.000 0.249 0.000 1.071 365 I HN 0.367 nan 8.210 nan 0.000 0.419 366 W N 1.371 122.773 121.300 0.169 0.000 2.363 366 W HA -0.121 4.538 4.660 -0.001 0.000 0.296 366 W C 2.814 179.380 176.519 0.079 0.000 1.212 366 W CA 0.933 58.323 57.345 0.075 0.000 1.260 366 W CB -0.857 28.630 29.460 0.045 0.000 1.131 366 W HN 0.134 nan 8.180 nan 0.000 0.530 367 R N 0.570 121.266 120.500 0.326 0.000 2.073 367 R HA -0.099 4.240 4.340 -0.001 0.000 0.229 367 R C 1.995 178.405 176.300 0.182 0.000 1.120 367 R CA 1.288 57.514 56.100 0.210 0.000 0.967 367 R CB -0.136 30.262 30.300 0.163 0.000 0.862 367 R HN -0.192 nan 8.270 nan 0.000 0.436 368 K N -0.323 120.221 120.400 0.241 0.000 2.361 368 K HA 0.180 4.500 4.320 -0.001 0.000 0.196 368 K C 0.307 177.026 176.600 0.199 0.000 1.039 368 K CA 0.864 57.302 56.287 0.251 0.000 1.001 368 K CB 0.722 33.503 32.500 0.468 0.000 0.795 368 K HN 0.418 nan 8.250 nan 0.000 0.495 369 G N 1.555 110.487 108.800 0.220 0.000 2.788 369 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.686 369 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.686 369 G C 0.496 175.523 174.900 0.212 0.000 1.147 369 G CA -0.440 44.756 45.100 0.160 0.000 0.755 369 G HN -0.114 nan 8.290 nan 0.000 0.634 370 M N 1.075 120.795 119.600 0.201 0.000 2.267 370 M HA -0.077 4.403 4.480 -0.001 0.000 0.263 370 M C 2.544 178.947 176.300 0.171 0.000 1.063 370 M CA 1.776 57.224 55.300 0.248 0.000 1.090 370 M CB -0.790 31.948 32.600 0.229 0.000 1.392 370 M HN 0.770 nan 8.290 nan 0.000 0.422 371 R N 0.453 121.003 120.500 0.083 0.000 2.091 371 R HA -0.218 4.121 4.340 -0.001 0.000 0.238 371 R C 2.008 178.288 176.300 -0.033 0.000 1.136 371 R CA 2.098 58.206 56.100 0.014 0.000 0.959 371 R CB -0.146 30.145 30.300 -0.014 0.000 0.856 371 R HN 0.497 nan 8.270 nan 0.000 0.437 372 E N -0.631 119.558 120.200 -0.018 0.000 2.076 372 E HA -0.183 4.166 4.350 -0.001 0.000 0.190 372 E C 1.789 178.185 176.600 -0.340 0.000 0.979 372 E CA 0.852 57.190 56.400 -0.103 0.000 0.807 372 E CB -0.292 29.440 29.700 0.052 0.000 0.761 372 E HN 0.338 nan 8.360 nan 0.000 0.454 373 F N 1.434 121.136 119.950 -0.413 0.000 2.091 373 F HA -0.215 4.311 4.527 -0.001 0.000 0.299 373 F C 1.789 177.359 175.800 -0.383 0.000 1.103 373 F CA 1.635 59.292 58.000 -0.572 0.000 1.228 373 F CB -0.218 38.658 39.000 -0.207 0.000 0.984 373 F HN 0.041 nan 8.300 nan 0.000 0.477 374 L N 0.043 121.107 121.223 -0.265 0.000 2.093 374 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 374 L C 2.561 179.235 176.870 -0.326 0.000 1.085 374 L CA 1.602 56.263 54.840 -0.299 0.000 0.755 374 L CB -0.686 41.328 42.059 -0.074 0.000 0.904 374 L HN 0.137 nan 8.230 nan 0.000 0.435 375 K N 0.065 120.294 120.400 -0.284 0.000 2.097 375 K HA -0.145 4.175 4.320 -0.001 0.000 0.206 375 K C 2.008 178.415 176.600 -0.322 0.000 1.049 375 K CA 1.147 57.286 56.287 -0.246 0.000 0.933 375 K CB 0.060 32.446 32.500 -0.191 0.000 0.717 375 K HN 0.053 nan 8.250 nan 0.000 0.442 376 V N 2.198 121.816 119.914 -0.494 0.000 2.332 376 V HA -0.244 3.875 4.120 -0.001 0.000 0.248 376 V C 2.068 177.893 176.094 -0.448 0.000 1.055 376 V CA 2.075 64.052 62.300 -0.538 0.000 1.038 376 V CB -0.492 30.789 31.823 -0.903 0.000 0.651 376 V HN 0.496 nan 8.190 nan 0.000 0.450 377 I N -1.936 118.310 120.570 -0.539 0.000 3.883 377 I HA 0.493 4.663 4.170 -0.001 0.000 0.326 377 I C 1.387 177.335 176.117 -0.281 0.000 1.283 377 I CA 0.668 61.711 61.300 -0.428 0.000 1.161 377 I CB -0.366 37.308 38.000 -0.543 0.000 1.012 377 I HN 0.306 nan 8.210 nan 0.000 0.421 378 G N 2.118 110.768 108.800 -0.251 0.000 2.198 378 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.260 378 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.260 378 G C 0.144 174.963 174.900 -0.136 0.000 1.025 378 G CA 0.140 45.139 45.100 -0.167 0.000 0.769 378 G HN 0.586 nan 8.290 nan 0.000 0.507 379 R N -0.607 119.801 120.500 -0.153 0.000 2.873 379 R HA 0.583 4.922 4.340 -0.001 0.000 0.264 379 R C -0.301 175.950 176.300 -0.081 0.000 1.026 379 R CA -1.017 55.021 56.100 -0.102 0.000 1.002 379 R CB 1.139 31.382 30.300 -0.094 0.000 1.174 379 R HN 0.168 nan 8.270 nan 0.000 0.488 380 E N 0.637 120.809 120.200 -0.047 0.000 2.280 380 E HA 0.300 4.649 4.350 -0.001 0.000 0.264 380 E C -0.434 176.160 176.600 -0.011 0.000 1.064 380 E CA -0.545 55.837 56.400 -0.030 0.000 0.900 380 E CB 1.343 31.031 29.700 -0.020 0.000 1.123 380 E HN 0.644 nan 8.360 nan 0.000 0.418 381 A N 1.656 124.475 122.820 -0.002 0.000 2.498 381 A HA 0.100 4.420 4.320 -0.001 0.000 0.239 381 A C 0.013 177.605 177.584 0.014 0.000 1.068 381 A CA 0.314 52.360 52.037 0.015 0.000 0.766 381 A CB 0.183 19.189 19.000 0.009 0.000 1.003 381 A HN 0.471 nan 8.150 nan 0.000 0.497 382 D N 1.901 122.315 120.400 0.024 0.000 2.936 382 D HA 0.164 4.804 4.640 -0.001 0.000 0.238 382 D C 0.845 177.157 176.300 0.021 0.000 1.248 382 D CA -0.494 53.518 54.000 0.019 0.000 0.903 382 D CB 2.021 42.834 40.800 0.023 0.000 1.544 382 D HN 0.216 nan 8.370 nan 0.000 0.543 383 V N 5.093 125.013 119.914 0.009 0.000 2.357 383 V HA -0.307 3.813 4.120 -0.001 0.000 0.257 383 V C 2.041 178.141 176.094 0.010 0.000 1.082 383 V CA 2.172 64.475 62.300 0.005 0.000 1.078 383 V CB -0.226 31.595 31.823 -0.003 0.000 0.663 383 V HN 0.541 nan 8.190 nan 0.000 0.455 384 R N -0.919 119.589 120.500 0.013 0.000 2.357 384 R HA 0.005 4.344 4.340 -0.001 0.000 0.202 384 R C 1.994 178.319 176.300 0.041 0.000 1.047 384 R CA 1.123 57.232 56.100 0.015 0.000 1.034 384 R CB -0.294 30.010 30.300 0.006 0.000 0.875 384 R HN 0.526 nan 8.270 nan 0.000 0.473 385 M N 0.189 119.824 119.600 0.058 0.000 2.388 385 M HA 0.028 4.508 4.480 -0.001 0.000 0.265 385 M C 0.668 177.023 176.300 0.091 0.000 1.088 385 M CA 0.536 55.902 55.300 0.111 0.000 1.134 385 M CB 0.380 33.058 32.600 0.130 0.000 1.384 385 M HN -0.011 nan 8.290 nan 0.000 0.447 386 V N -2.326 117.610 119.914 0.038 0.000 2.919 386 V HA 0.394 4.514 4.120 -0.001 0.000 0.316 386 V C 0.449 176.540 176.094 -0.006 0.000 1.077 386 V CA -0.933 61.368 62.300 0.002 0.000 0.977 386 V CB 2.152 33.963 31.823 -0.020 0.000 1.039 386 V HN 0.178 nan 8.190 nan 0.000 0.441 387 K N 1.169 121.556 120.400 -0.023 0.000 2.334 387 K HA 0.620 4.939 4.320 -0.001 0.000 0.195 387 K C 0.408 176.989 176.600 -0.031 0.000 1.045 387 K CA 0.813 57.085 56.287 -0.024 0.000 1.004 387 K CB 0.643 33.125 32.500 -0.029 0.000 0.837 387 K HN 1.128 nan 8.250 nan 0.000 0.510 388 A N 1.476 124.272 122.820 -0.040 0.000 2.594 388 A HA 0.539 4.858 4.320 -0.001 0.000 0.295 388 A C -2.817 174.741 177.584 -0.044 0.000 1.071 388 A CA -1.305 50.708 52.037 -0.040 0.000 0.685 388 A CB 0.973 19.947 19.000 -0.044 0.000 1.285 388 A HN 0.012 nan 8.150 nan 0.000 0.405 389 P HA 0.244 nan 4.420 nan 0.000 0.271 389 P C -0.342 176.926 177.300 -0.053 0.000 1.238 389 P CA -0.260 62.815 63.100 -0.042 0.000 0.794 389 P CB 0.295 31.973 31.700 -0.037 0.000 0.959 390 R N 1.334 121.801 120.500 -0.056 0.000 2.585 390 R HA 0.027 4.367 4.340 -0.001 0.000 0.275 390 R C 0.378 176.635 176.300 -0.073 0.000 1.018 390 R CA -0.074 55.987 56.100 -0.065 0.000 1.072 390 R CB -0.463 29.800 30.300 -0.061 0.000 0.953 390 R HN 0.373 nan 8.270 nan 0.000 0.419 391 N N 1.471 120.126 118.700 -0.075 0.000 2.346 391 N HA -0.051 4.688 4.740 -0.001 0.000 0.225 391 N C -1.303 174.142 175.510 -0.107 0.000 1.144 391 N CA -0.482 52.520 53.050 -0.080 0.000 0.837 391 N CB -0.296 38.151 38.487 -0.066 0.000 1.069 391 N HN 0.838 nan 8.380 nan 0.000 0.487 392 N N -2.123 116.492 118.700 -0.141 0.000 2.708 392 N HA 0.466 5.205 4.740 -0.001 0.000 0.257 392 N C -2.935 172.379 175.510 -0.327 0.000 1.373 392 N CA -1.296 51.593 53.050 -0.269 0.000 0.843 392 N CB 1.567 39.913 38.487 -0.234 0.000 1.503 392 N HN -0.239 nan 8.380 nan 0.000 0.504 393 P HA 0.267 nan 4.420 nan 0.000 0.272 393 P C -0.814 176.311 177.300 -0.293 0.000 1.408 393 P CA -0.006 62.874 63.100 -0.367 0.000 0.996 393 P CB -0.193 31.310 31.700 -0.329 0.000 1.481 394 F N 0.913 120.823 119.950 -0.066 0.000 2.662 394 F HA 0.241 4.768 4.527 -0.000 0.000 0.365 394 F C 1.078 176.760 175.800 -0.197 0.000 1.222 394 F CA -0.417 57.508 58.000 -0.125 0.000 1.315 394 F CB -0.596 38.324 39.000 -0.133 0.000 1.711 394 F HN -0.229 nan 8.300 nan 0.000 0.651 395 M N 0.767 120.352 119.600 -0.025 0.000 2.314 395 M HA 0.374 4.853 4.480 -0.001 0.000 0.342 395 M C -0.553 175.618 176.300 -0.215 0.000 1.171 395 M CA -0.494 54.725 55.300 -0.136 0.000 1.098 395 M CB 1.202 33.660 32.600 -0.237 0.000 1.559 395 M HN 0.094 nan 8.290 nan 0.000 0.459 396 F N 1.593 121.465 119.950 -0.129 0.000 2.404 396 F HA 0.434 4.960 4.527 -0.001 0.000 0.345 396 F C -0.527 175.127 175.800 -0.244 0.000 1.110 396 F CA -0.059 57.903 58.000 -0.062 0.000 1.130 396 F CB 0.542 39.523 39.000 -0.031 0.000 1.129 396 F HN 0.294 nan 8.300 nan 0.000 0.500 397 F N 1.865 121.924 119.950 0.181 0.000 2.443 397 F HA 0.312 4.838 4.527 -0.001 0.000 0.335 397 F C 0.453 176.293 175.800 0.068 0.000 1.104 397 F CA -1.040 57.020 58.000 0.100 0.000 1.013 397 F CB 0.943 39.979 39.000 0.061 0.000 1.136 397 F HN 0.335 nan 8.300 nan 0.000 0.470 398 E N 3.416 123.719 120.200 0.171 0.000 2.414 398 E HA -0.003 4.347 4.350 -0.001 0.000 0.263 398 E C 0.949 177.560 176.600 0.019 0.000 1.000 398 E CA 0.103 56.537 56.400 0.058 0.000 0.914 398 E CB 0.656 30.372 29.700 0.027 0.000 0.948 398 E HN 0.640 nan 8.360 nan 0.000 0.444 399 K N 2.135 122.446 120.400 -0.148 0.000 2.107 399 K HA -0.220 4.099 4.320 -0.001 0.000 0.211 399 K C 1.079 177.556 176.600 -0.205 0.000 1.049 399 K CA 1.861 57.908 56.287 -0.399 0.000 0.927 399 K CB -0.045 31.904 32.500 -0.919 0.000 0.714 399 K HN 0.519 nan 8.250 nan 0.000 0.452 400 D N 0.684 121.030 120.400 -0.090 0.000 2.371 400 D HA -0.128 4.512 4.640 -0.001 0.000 0.221 400 D C 1.068 177.415 176.300 0.080 0.000 0.986 400 D CA 0.730 54.747 54.000 0.029 0.000 0.899 400 D CB -0.076 40.737 40.800 0.022 0.000 0.902 400 D HN 0.373 nan 8.370 nan 0.000 0.530 401 E N 0.001 120.256 120.200 0.092 0.000 2.385 401 E HA 0.140 4.490 4.350 -0.001 0.000 0.194 401 E C 0.636 177.293 176.600 0.095 0.000 1.013 401 E CA -0.099 56.373 56.400 0.119 0.000 0.866 401 E CB 0.422 30.247 29.700 0.209 0.000 0.832 401 E HN 0.306 nan 8.360 nan 0.000 0.500 402 L N 2.033 123.324 121.223 0.114 0.000 2.436 402 L HA 0.138 4.477 4.340 -0.001 0.000 0.265 402 L C 0.657 177.599 176.870 0.119 0.000 1.168 402 L CA -0.467 54.434 54.840 0.101 0.000 0.815 402 L CB 0.389 42.561 42.059 0.189 0.000 1.109 402 L HN -0.068 nan 8.230 nan 0.000 0.462 403 K N 1.999 122.437 120.400 0.064 0.000 2.355 403 K HA 0.205 4.524 4.320 -0.001 0.000 0.270 403 K C -2.207 174.443 176.600 0.083 0.000 1.003 403 K CA -1.537 54.785 56.287 0.058 0.000 0.957 403 K CB 0.042 32.554 32.500 0.019 0.000 0.939 403 K HN 0.264 nan 8.250 nan 0.000 0.482 404 P HA 0.013 nan 4.420 nan 0.000 0.267 404 P C -0.569 176.735 177.300 0.006 0.000 1.209 404 P CA 0.287 63.399 63.100 0.021 0.000 0.763 404 P CB 0.587 32.294 31.700 0.012 0.000 0.816 405 S N 1.457 117.153 115.700 -0.007 0.000 2.638 405 S HA 0.661 5.130 4.470 -0.001 0.000 0.274 405 S C 0.949 175.550 174.600 0.001 0.000 1.157 405 S CA -0.255 57.954 58.200 0.014 0.000 0.826 405 S CB 1.354 64.587 63.200 0.055 0.000 1.139 405 S HN 0.234 nan 8.310 nan 0.000 0.474 406 A N 0.394 123.227 122.820 0.022 0.000 1.978 406 A HA -0.015 4.304 4.320 -0.001 0.000 0.220 406 A C 1.753 179.348 177.584 0.018 0.000 1.170 406 A CA 1.767 53.808 52.037 0.007 0.000 0.636 406 A CB -1.290 17.723 19.000 0.021 0.000 0.810 406 A HN 0.976 nan 8.150 nan 0.000 0.448 407 Y N 1.300 121.575 120.300 -0.043 0.000 2.220 407 Y HA -0.177 4.373 4.550 -0.001 0.000 0.291 407 Y C 2.953 178.827 175.900 -0.045 0.000 1.129 407 Y CA 2.298 60.382 58.100 -0.026 0.000 1.161 407 Y CB -0.307 38.153 38.460 -0.000 0.000 0.997 407 Y HN 0.467 nan 8.280 nan 0.000 0.522 408 T N -2.225 112.410 114.554 0.135 0.000 2.849 408 T HA -0.206 4.144 4.350 -0.001 0.000 0.270 408 T C 1.572 176.065 174.700 -0.345 0.000 1.066 408 T CA 1.602 63.653 62.100 -0.082 0.000 1.130 408 T CB -0.295 68.456 68.868 -0.196 0.000 0.864 408 T HN 0.273 nan 8.240 nan 0.000 0.481 409 E N 1.051 121.110 120.200 -0.234 0.000 2.028 409 E HA -0.043 4.306 4.350 -0.001 0.000 0.190 409 E C 2.486 178.962 176.600 -0.207 0.000 0.984 409 E CA 0.827 57.087 56.400 -0.235 0.000 0.800 409 E CB -0.234 29.378 29.700 -0.147 0.000 0.758 409 E HN 0.386 nan 8.360 nan 0.000 0.448 410 E N 0.117 120.200 120.200 -0.196 0.000 2.153 410 E HA -0.154 4.196 4.350 -0.001 0.000 0.194 410 E C 2.120 178.604 176.600 -0.194 0.000 0.988 410 E CA 0.653 56.929 56.400 -0.207 0.000 0.811 410 E CB -0.104 29.426 29.700 -0.283 0.000 0.746 410 E HN 0.330 nan 8.360 nan 0.000 0.466 411 L N 0.227 121.336 121.223 -0.189 0.000 2.141 411 L HA -0.172 4.168 4.340 -0.001 0.000 0.209 411 L C 2.411 179.274 176.870 -0.013 0.000 1.094 411 L CA 1.138 55.946 54.840 -0.053 0.000 0.763 411 L CB -0.214 41.916 42.059 0.119 0.000 0.908 411 L HN 0.006 nan 8.230 nan 0.000 0.437 412 K N 0.022 120.335 120.400 -0.145 0.000 2.076 412 K HA -0.132 4.188 4.320 -0.001 0.000 0.204 412 K C 2.090 178.653 176.600 -0.061 0.000 1.051 412 K CA 0.727 56.943 56.287 -0.118 0.000 0.949 412 K CB -0.000 32.331 32.500 -0.280 0.000 0.726 412 K HN 0.078 nan 8.250 nan 0.000 0.443 413 K N 0.853 121.200 120.400 -0.088 0.000 2.439 413 K HA -0.035 4.284 4.320 -0.001 0.000 0.197 413 K C 1.240 177.815 176.600 -0.042 0.000 1.041 413 K CA 0.601 56.851 56.287 -0.062 0.000 0.970 413 K CB 0.347 32.802 32.500 -0.075 0.000 0.773 413 K HN -0.059 nan 8.250 nan 0.000 0.479 414 R N -0.532 119.945 120.500 -0.039 0.000 2.393 414 R HA 0.071 4.411 4.340 -0.001 0.000 0.244 414 R C 0.670 176.979 176.300 0.015 0.000 0.920 414 R CA 0.643 56.732 56.100 -0.018 0.000 1.076 414 R CB 0.636 30.916 30.300 -0.034 0.000 1.119 414 R HN 0.401 nan 8.270 nan 0.000 0.524 415 G N 2.431 111.249 108.800 0.030 0.000 2.212 415 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.267 415 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.267 415 G C 0.905 175.863 174.900 0.097 0.000 1.002 415 G CA 1.114 46.252 45.100 0.064 0.000 0.729 415 G HN 0.441 nan 8.290 nan 0.000 0.517 416 M N -3.011 116.658 119.600 0.115 0.000 2.556 416 M HA 0.325 4.805 4.480 -0.001 0.000 0.264 416 M C 1.837 178.270 176.300 0.221 0.000 1.163 416 M CA 0.082 55.465 55.300 0.139 0.000 1.186 416 M CB -0.138 32.528 32.600 0.110 0.000 1.321 416 M HN 0.291 nan 8.290 nan 0.000 0.485 417 W N 0.000 121.325 121.300 0.042 0.000 2.388 417 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 417 W CA 0.000 57.377 57.345 0.054 0.000 1.226 417 W CB 0.000 29.495 29.460 0.059 0.000 1.126 417 W HN 0.000 nan 8.180 nan 0.000 0.535