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 3mm6_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 0.000 174.584 174.600 -0.027 0.000 1.055 1 S CA 0.000 58.185 58.200 -0.026 0.000 1.107 1 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 2 E N 1.496 121.677 120.200 -0.032 0.000 2.358 2 E HA 0.023 4.372 4.350 -0.001 0.000 0.195 2 E C 0.749 177.324 176.600 -0.040 0.000 1.010 2 E CA 1.154 57.532 56.400 -0.035 0.000 0.856 2 E CB 0.084 29.761 29.700 -0.039 0.000 0.795 2 E HN 0.711 nan 8.360 nan 0.000 0.504 3 T N -1.213 113.313 114.554 -0.045 0.000 3.532 3 T HA 0.228 4.578 4.350 -0.001 0.000 0.241 3 T C -2.122 172.548 174.700 -0.050 0.000 1.238 3 T CA -1.476 60.589 62.100 -0.057 0.000 1.405 3 T CB 1.167 69.984 68.868 -0.084 0.000 0.971 3 T HN -0.145 nan 8.240 nan 0.000 0.640 4 P HA -0.000 nan 4.420 nan 0.000 0.218 4 P C 1.508 178.807 177.300 -0.002 0.000 1.149 4 P CA 0.510 63.602 63.100 -0.014 0.000 0.817 4 P CB 0.223 31.923 31.700 -0.001 0.000 0.785 5 L N -1.285 119.945 121.223 0.012 0.000 2.109 5 L HA -0.054 4.286 4.340 -0.001 0.000 0.207 5 L C 2.767 179.639 176.870 0.003 0.000 1.086 5 L CA 1.019 55.895 54.840 0.059 0.000 0.760 5 L CB -0.839 41.311 42.059 0.152 0.000 0.910 5 L HN -0.120 nan 8.230 nan 0.000 0.437 6 L N -0.600 120.557 121.223 -0.111 0.000 2.179 6 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 6 L C 2.037 178.811 176.870 -0.160 0.000 1.096 6 L CA 0.552 55.253 54.840 -0.231 0.000 0.779 6 L CB -0.489 41.379 42.059 -0.319 0.000 0.922 6 L HN 0.226 nan 8.230 nan 0.000 0.443 7 D N 0.151 120.488 120.400 -0.105 0.000 2.190 7 D HA -0.197 4.443 4.640 -0.001 0.000 0.200 7 D C 2.047 178.316 176.300 -0.051 0.000 0.992 7 D CA 0.916 54.868 54.000 -0.079 0.000 0.854 7 D CB -0.067 40.701 40.800 -0.053 0.000 0.936 7 D HN 0.261 nan 8.370 nan 0.000 0.462 8 E N 0.035 120.223 120.200 -0.019 0.000 2.209 8 E HA -0.122 4.228 4.350 -0.001 0.000 0.196 8 E C 1.936 178.545 176.600 0.015 0.000 0.993 8 E CA 0.457 56.864 56.400 0.013 0.000 0.819 8 E CB -0.094 29.636 29.700 0.051 0.000 0.745 8 E HN 0.418 nan 8.360 nan 0.000 0.477 9 L N 0.514 121.727 121.223 -0.016 0.000 2.611 9 L HA 0.063 4.403 4.340 -0.001 0.000 0.229 9 L C 1.627 178.450 176.870 -0.079 0.000 1.137 9 L CA 0.071 54.904 54.840 -0.011 0.000 0.901 9 L CB -0.006 42.055 42.059 0.004 0.000 1.098 9 L HN -0.029 nan 8.230 nan 0.000 0.456 10 E N 0.362 120.509 120.200 -0.088 0.000 2.435 10 E HA -0.014 4.335 4.350 -0.001 0.000 0.195 10 E C 0.322 176.909 176.600 -0.022 0.000 1.029 10 E CA 0.329 56.687 56.400 -0.071 0.000 0.865 10 E CB 0.339 29.991 29.700 -0.081 0.000 0.833 10 E HN 0.444 nan 8.360 nan 0.000 0.510 11 K N 0.289 120.690 120.400 0.001 0.000 2.098 11 K HA 0.472 4.791 4.320 -0.001 0.000 0.244 11 K C 0.212 176.840 176.600 0.046 0.000 1.014 11 K CA 0.037 56.336 56.287 0.019 0.000 0.917 11 K CB 1.272 33.786 32.500 0.022 0.000 1.072 11 K HN 0.085 nan 8.250 nan 0.000 0.477 12 G N 1.025 109.857 108.800 0.053 0.000 2.675 12 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.686 12 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.686 12 G C -1.705 173.253 174.900 0.097 0.000 1.215 12 G CA -0.745 44.404 45.100 0.082 0.000 0.777 12 G HN 0.504 nan 8.290 nan 0.000 0.638 13 P HA 0.004 nan 4.420 nan 0.000 0.220 13 P C 1.000 178.401 177.300 0.169 0.000 1.152 13 P CA 0.824 63.995 63.100 0.118 0.000 0.812 13 P CB 0.080 31.851 31.700 0.118 0.000 0.792 14 W N 4.080 125.396 121.300 0.026 0.000 2.295 14 W HA 0.083 4.743 4.660 -0.001 0.000 0.335 14 W C -2.040 174.502 176.519 0.037 0.000 1.351 14 W CA -1.213 56.153 57.345 0.035 0.000 1.273 14 W CB 0.140 29.629 29.460 0.048 0.000 1.214 14 W HN 0.003 nan 8.180 nan 0.000 0.563 15 P HA -0.057 nan 4.420 nan 0.000 0.265 15 P C -0.628 176.583 177.300 -0.148 0.000 1.193 15 P CA 0.181 63.061 63.100 -0.367 0.000 0.765 15 P CB 1.132 32.527 31.700 -0.509 0.000 0.823 16 S N 2.244 117.920 115.700 -0.041 0.000 2.457 16 S HA 0.286 4.756 4.470 -0.001 0.000 0.289 16 S C 1.107 175.732 174.600 0.042 0.000 1.163 16 S CA -0.877 57.342 58.200 0.032 0.000 1.078 16 S CB -0.235 62.925 63.200 -0.067 0.000 0.987 16 S HN 0.382 nan 8.310 nan 0.000 0.482 17 F N 4.583 124.574 119.950 0.070 0.000 2.269 17 F HA 0.036 4.563 4.527 -0.001 0.000 0.301 17 F C 1.458 177.282 175.800 0.040 0.000 1.082 17 F CA 0.790 58.826 58.000 0.061 0.000 1.360 17 F CB -0.765 38.294 39.000 0.099 0.000 1.041 17 F HN 0.398 nan 8.300 nan 0.000 0.512 18 V N 1.504 120.886 119.914 -0.886 0.000 2.295 18 V HA -0.297 3.822 4.120 -0.001 0.000 0.246 18 V C 2.744 178.688 176.094 -0.250 0.000 1.049 18 V CA 2.303 64.237 62.300 -0.612 0.000 1.024 18 V CB -0.839 30.587 31.823 -0.661 0.000 0.648 18 V HN 0.478 nan 8.190 nan 0.000 0.447 19 K N -0.073 120.213 120.400 -0.191 0.000 2.063 19 K HA -0.247 4.072 4.320 -0.001 0.000 0.208 19 K C 2.130 178.696 176.600 -0.057 0.000 1.048 19 K CA 1.743 57.968 56.287 -0.104 0.000 0.928 19 K CB -0.135 32.313 32.500 -0.086 0.000 0.713 19 K HN 0.417 nan 8.250 nan 0.000 0.442 20 E N 0.911 121.096 120.200 -0.026 0.000 2.070 20 E HA -0.216 4.134 4.350 -0.001 0.000 0.197 20 E C 2.132 178.756 176.600 0.040 0.000 1.004 20 E CA 1.478 57.890 56.400 0.021 0.000 0.805 20 E CB -0.346 29.399 29.700 0.074 0.000 0.744 20 E HN 0.470 nan 8.360 nan 0.000 0.451 21 I N 0.939 121.540 120.570 0.051 0.000 2.179 21 I HA -0.272 3.897 4.170 -0.001 0.000 0.242 21 I C 2.428 178.557 176.117 0.021 0.000 1.088 21 I CA 1.285 62.626 61.300 0.067 0.000 1.357 21 I CB -0.211 37.841 38.000 0.087 0.000 1.051 21 I HN 0.014 nan 8.210 nan 0.000 0.409 22 K N 0.677 121.063 120.400 -0.023 0.000 2.097 22 K HA -0.195 4.125 4.320 -0.001 0.000 0.205 22 K C 2.185 178.771 176.600 -0.024 0.000 1.050 22 K CA 1.073 57.341 56.287 -0.032 0.000 0.938 22 K CB -0.134 32.331 32.500 -0.057 0.000 0.718 22 K HN 0.193 nan 8.250 nan 0.000 0.442 23 K N 0.793 121.178 120.400 -0.024 0.000 2.032 23 K HA -0.165 4.155 4.320 -0.001 0.000 0.209 23 K C 1.880 178.472 176.600 -0.013 0.000 1.048 23 K CA 1.933 58.207 56.287 -0.023 0.000 0.927 23 K CB -0.096 32.389 32.500 -0.025 0.000 0.712 23 K HN 0.058 nan 8.250 nan 0.000 0.441 24 T N 0.966 115.522 114.554 0.004 0.000 2.652 24 T HA -0.194 4.156 4.350 -0.001 0.000 0.267 24 T C 1.915 176.614 174.700 -0.001 0.000 1.039 24 T CA 1.606 63.713 62.100 0.012 0.000 1.153 24 T CB -0.476 68.422 68.868 0.050 0.000 0.863 24 T HN 0.450 nan 8.240 nan 0.000 0.428 25 A N 1.608 124.432 122.820 0.006 0.000 1.873 25 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 25 A C 2.217 179.790 177.584 -0.019 0.000 1.193 25 A CA 2.124 54.159 52.037 -0.004 0.000 0.629 25 A CB -0.777 18.221 19.000 -0.003 0.000 0.826 25 A HN 0.620 nan 8.150 nan 0.000 0.447 26 E N -0.423 119.764 120.200 -0.023 0.000 2.058 26 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 26 E C 1.940 178.521 176.600 -0.032 0.000 0.997 26 E CA 1.379 57.762 56.400 -0.028 0.000 0.801 26 E CB -0.253 29.430 29.700 -0.029 0.000 0.746 26 E HN 0.634 nan 8.360 nan 0.000 0.450 27 L N 0.011 121.214 121.223 -0.032 0.000 2.270 27 L HA -0.052 4.288 4.340 -0.001 0.000 0.210 27 L C 2.362 179.203 176.870 -0.049 0.000 1.104 27 L CA 0.198 55.014 54.840 -0.039 0.000 0.804 27 L CB -0.146 41.891 42.059 -0.036 0.000 0.937 27 L HN 0.220 nan 8.230 nan 0.000 0.450 28 M N -0.255 119.314 119.600 -0.052 0.000 2.099 28 M HA -0.180 4.299 4.480 -0.001 0.000 0.262 28 M C 2.065 178.326 176.300 -0.066 0.000 1.067 28 M CA 1.723 56.980 55.300 -0.072 0.000 1.124 28 M CB -0.865 31.691 32.600 -0.074 0.000 1.353 28 M HN 0.221 nan 8.290 nan 0.000 0.410 29 E N 0.057 120.228 120.200 -0.050 0.000 2.077 29 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 29 E C 2.106 178.678 176.600 -0.045 0.000 0.989 29 E CA 1.244 57.617 56.400 -0.044 0.000 0.800 29 E CB -0.087 29.592 29.700 -0.034 0.000 0.746 29 E HN 0.398 nan 8.360 nan 0.000 0.452 30 K N 0.643 121.017 120.400 -0.044 0.000 2.025 30 K HA -0.140 4.180 4.320 -0.001 0.000 0.207 30 K C 2.174 178.744 176.600 -0.049 0.000 1.049 30 K CA 1.101 57.362 56.287 -0.042 0.000 0.933 30 K CB -0.128 32.349 32.500 -0.038 0.000 0.714 30 K HN 0.092 nan 8.250 nan 0.000 0.438 31 A N 1.235 124.020 122.820 -0.059 0.000 1.892 31 A HA -0.220 4.099 4.320 -0.001 0.000 0.218 31 A C 2.353 179.892 177.584 -0.074 0.000 1.188 31 A CA 2.321 54.316 52.037 -0.070 0.000 0.631 31 A CB -0.995 17.953 19.000 -0.086 0.000 0.822 31 A HN 0.524 nan 8.150 nan 0.000 0.447 32 A N -0.474 122.300 122.820 -0.077 0.000 1.898 32 A HA 0.207 4.527 4.320 -0.001 0.000 0.216 32 A C 2.523 180.071 177.584 -0.059 0.000 1.181 32 A CA 2.044 54.035 52.037 -0.076 0.000 0.620 32 A CB -1.064 17.891 19.000 -0.075 0.000 0.819 32 A HN 1.174 nan 8.150 nan 0.000 0.442 33 A N -0.240 122.550 122.820 -0.049 0.000 1.940 33 A HA -0.193 4.126 4.320 -0.001 0.000 0.219 33 A C 1.822 179.382 177.584 -0.039 0.000 1.176 33 A CA 1.792 53.805 52.037 -0.040 0.000 0.631 33 A CB -0.492 18.487 19.000 -0.036 0.000 0.814 33 A HN 0.616 nan 8.150 nan 0.000 0.446 34 E N -1.745 118.429 120.200 -0.044 0.000 2.511 34 E HA 0.223 4.573 4.350 -0.001 0.000 0.196 34 E C 1.139 177.712 176.600 -0.045 0.000 1.066 34 E CA 0.433 56.808 56.400 -0.042 0.000 0.871 34 E CB -0.155 29.520 29.700 -0.043 0.000 0.863 34 E HN 0.772 nan 8.360 nan 0.000 0.520 35 G N 1.489 110.259 108.800 -0.051 0.000 2.141 35 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.242 35 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.242 35 G C 0.059 174.919 174.900 -0.068 0.000 0.982 35 G CA -0.008 45.059 45.100 -0.054 0.000 0.662 35 G HN 0.135 nan 8.290 nan 0.000 0.527 36 K N 0.273 120.626 120.400 -0.078 0.000 2.276 36 K HA 0.241 4.560 4.320 -0.001 0.000 0.259 36 K C -0.295 176.227 176.600 -0.130 0.000 1.001 36 K CA -0.300 55.928 56.287 -0.098 0.000 0.927 36 K CB 0.546 32.986 32.500 -0.100 0.000 0.969 36 K HN 0.108 nan 8.250 nan 0.000 0.490 37 D N 2.341 122.645 120.400 -0.160 0.000 2.435 37 D HA 0.127 4.766 4.640 -0.001 0.000 0.230 37 D C -1.340 174.776 176.300 -0.307 0.000 1.215 37 D CA -0.188 53.681 54.000 -0.219 0.000 0.947 37 D CB 0.068 40.732 40.800 -0.226 0.000 1.048 37 D HN 0.043 nan 8.370 nan 0.000 0.512 38 V N 5.902 125.649 119.914 -0.279 0.000 2.409 38 V HA 0.173 4.293 4.120 -0.001 0.000 0.290 38 V C 1.127 177.035 176.094 -0.309 0.000 1.017 38 V CA -0.785 61.328 62.300 -0.311 0.000 0.841 38 V CB 1.798 33.492 31.823 -0.215 0.000 1.003 38 V HN 0.300 nan 8.190 nan 0.000 0.426 39 K N 3.260 123.399 120.400 -0.436 0.000 2.116 39 K HA 0.225 4.544 4.320 -0.001 0.000 0.203 39 K C 0.583 177.072 176.600 -0.184 0.000 1.052 39 K CA 1.309 57.355 56.287 -0.403 0.000 0.952 39 K CB 0.128 32.106 32.500 -0.870 0.000 0.729 39 K HN 0.527 nan 8.250 nan 0.000 0.446 40 M N 1.963 121.450 119.600 -0.188 0.000 2.854 40 M HA 0.142 4.621 4.480 -0.001 0.000 0.203 40 M C -1.915 174.341 176.300 -0.074 0.000 1.069 40 M CA -1.367 53.898 55.300 -0.058 0.000 0.803 40 M CB 1.554 34.136 32.600 -0.030 0.000 1.380 40 M HN -0.197 nan 8.290 nan 0.000 0.494 41 P HA -0.057 nan 4.420 nan 0.000 0.226 41 P C 0.415 177.699 177.300 -0.027 0.000 1.153 41 P CA 1.078 64.139 63.100 -0.064 0.000 0.777 41 P CB 0.160 31.822 31.700 -0.063 0.000 0.794 42 K N -0.871 119.529 120.400 -0.001 0.000 2.358 42 K HA 0.210 4.529 4.320 -0.001 0.000 0.200 42 K C 2.056 178.679 176.600 0.039 0.000 1.030 42 K CA 0.253 56.546 56.287 0.010 0.000 1.097 42 K CB -0.073 32.430 32.500 0.006 0.000 0.862 42 K HN 0.041 nan 8.250 nan 0.000 0.534 43 G N 1.458 110.308 108.800 0.082 0.000 2.402 43 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.216 43 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.216 43 G C 1.553 176.576 174.900 0.204 0.000 1.162 43 G CA 0.961 46.185 45.100 0.207 0.000 0.777 43 G HN 0.309 nan 8.290 nan 0.000 0.539 44 A N 0.401 123.314 122.820 0.155 0.000 1.929 44 A HA 0.092 4.411 4.320 -0.001 0.000 0.216 44 A C 2.310 179.933 177.584 0.065 0.000 1.176 44 A CA 1.659 53.785 52.037 0.148 0.000 0.628 44 A CB -0.382 18.681 19.000 0.105 0.000 0.816 44 A HN 0.335 nan 8.150 nan 0.000 0.444 45 R N -0.528 119.988 120.500 0.027 0.000 2.120 45 R HA -0.090 4.249 4.340 -0.001 0.000 0.234 45 R C 2.204 178.486 176.300 -0.031 0.000 1.123 45 R CA 1.321 57.417 56.100 -0.006 0.000 0.975 45 R CB -0.550 29.740 30.300 -0.016 0.000 0.866 45 R HN 0.482 nan 8.270 nan 0.000 0.446 46 G N 1.307 110.081 108.800 -0.044 0.000 2.418 46 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.217 46 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.217 46 G C 1.346 176.155 174.900 -0.151 0.000 1.158 46 G CA 0.391 45.429 45.100 -0.104 0.000 0.771 46 G HN 0.259 nan 8.290 nan 0.000 0.545 47 L N 0.003 121.135 121.223 -0.152 0.000 2.046 47 L HA -0.012 4.328 4.340 -0.001 0.000 0.208 47 L C 2.703 179.564 176.870 -0.016 0.000 1.077 47 L CA 1.696 56.470 54.840 -0.111 0.000 0.747 47 L CB -0.668 41.405 42.059 0.023 0.000 0.896 47 L HN 0.250 nan 8.230 nan 0.000 0.432 48 L N 0.715 121.935 121.223 -0.005 0.000 1.989 48 L HA -0.256 4.084 4.340 -0.001 0.000 0.211 48 L C 2.694 179.533 176.870 -0.052 0.000 1.071 48 L CA 1.981 56.811 54.840 -0.017 0.000 0.749 48 L CB -0.576 41.465 42.059 -0.030 0.000 0.890 48 L HN 0.195 nan 8.230 nan 0.000 0.431 49 K N -0.980 119.378 120.400 -0.070 0.000 2.063 49 K HA -0.275 4.045 4.320 -0.001 0.000 0.208 49 K C 2.108 178.641 176.600 -0.111 0.000 1.048 49 K CA 1.848 58.083 56.287 -0.087 0.000 0.928 49 K CB -0.310 32.134 32.500 -0.093 0.000 0.713 49 K HN 0.502 nan 8.250 nan 0.000 0.442 50 Q N 1.146 120.859 119.800 -0.144 0.000 2.061 50 Q HA -0.206 4.134 4.340 -0.001 0.000 0.204 50 Q C 2.119 178.062 176.000 -0.095 0.000 0.984 50 Q CA 1.420 57.104 55.803 -0.198 0.000 0.846 50 Q CB -0.119 28.424 28.738 -0.325 0.000 0.902 50 Q HN 0.209 nan 8.270 nan 0.000 0.421 51 L N 0.838 122.051 121.223 -0.017 0.000 2.141 51 L HA -0.120 4.219 4.340 -0.001 0.000 0.209 51 L C 2.137 179.044 176.870 0.062 0.000 1.094 51 L CA 2.153 57.042 54.840 0.082 0.000 0.763 51 L CB -0.502 41.618 42.059 0.102 0.000 0.908 51 L HN 0.327 nan 8.230 nan 0.000 0.437 52 E N -0.025 120.156 120.200 -0.031 0.000 2.077 52 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 52 E C 2.068 178.703 176.600 0.058 0.000 0.989 52 E CA 1.829 58.213 56.400 -0.027 0.000 0.800 52 E CB -0.365 29.300 29.700 -0.059 0.000 0.746 52 E HN 0.611 nan 8.360 nan 0.000 0.452 53 I N -0.190 120.382 120.570 0.003 0.000 2.353 53 I HA -0.196 3.974 4.170 -0.001 0.000 0.248 53 I C 2.325 178.500 176.117 0.096 0.000 1.119 53 I CA 0.882 62.168 61.300 -0.023 0.000 1.417 53 I CB -0.197 37.685 38.000 -0.196 0.000 1.078 53 I HN 0.054 nan 8.210 nan 0.000 0.421 54 S N -0.330 115.475 115.700 0.176 0.000 2.382 54 S HA -0.179 4.290 4.470 -0.001 0.000 0.228 54 S C 1.961 176.716 174.600 0.259 0.000 1.027 54 S CA 1.326 59.693 58.200 0.278 0.000 0.991 54 S CB -0.290 63.078 63.200 0.279 0.000 0.823 54 S HN 0.392 nan 8.310 nan 0.000 0.469 55 Y N 1.191 121.539 120.300 0.079 0.000 2.200 55 Y HA -0.147 4.403 4.550 -0.001 0.000 0.290 55 Y C 2.505 178.438 175.900 0.055 0.000 1.137 55 Y CA 1.226 59.369 58.100 0.072 0.000 1.163 55 Y CB -0.057 38.449 38.460 0.076 0.000 0.988 55 Y HN 0.073 nan 8.280 nan 0.000 0.518 56 K N 0.658 121.173 120.400 0.190 0.000 2.057 56 K HA -0.163 4.156 4.320 -0.001 0.000 0.207 56 K C 1.005 177.653 176.600 0.080 0.000 1.049 56 K CA 2.085 58.437 56.287 0.107 0.000 0.931 56 K CB -0.357 32.189 32.500 0.078 0.000 0.714 56 K HN 0.180 nan 8.250 nan 0.000 0.440 57 D N 0.214 120.674 120.400 0.101 0.000 2.354 57 D HA 0.023 4.663 4.640 -0.001 0.000 0.209 57 D C -0.261 176.066 176.300 0.044 0.000 1.015 57 D CA 0.281 54.333 54.000 0.087 0.000 0.867 57 D CB 0.206 41.105 40.800 0.163 0.000 0.933 57 D HN 0.223 nan 8.370 nan 0.000 0.520 58 K N 0.461 120.877 120.400 0.027 0.000 3.071 58 K HA -0.240 4.079 4.320 -0.001 0.000 0.265 58 K C -0.111 176.476 176.600 -0.021 0.000 1.060 58 K CA 0.685 56.959 56.287 -0.022 0.000 0.767 58 K CB -1.789 30.693 32.500 -0.029 0.000 1.241 58 K HN 0.382 nan 8.250 nan 0.000 0.486 59 K N -1.695 118.698 120.400 -0.012 0.000 2.551 59 K HA 0.376 4.696 4.320 -0.001 0.000 0.269 59 K C -0.547 176.009 176.600 -0.074 0.000 0.949 59 K CA -0.968 55.287 56.287 -0.054 0.000 0.849 59 K CB 1.974 34.410 32.500 -0.106 0.000 1.411 59 K HN -0.066 nan 8.250 nan 0.000 0.432 60 T N 0.542 115.064 114.554 -0.055 0.000 2.940 60 T HA 0.013 4.362 4.350 -0.001 0.000 0.309 60 T C 0.207 174.734 174.700 -0.288 0.000 1.056 60 T CA 0.100 62.181 62.100 -0.031 0.000 1.137 60 T CB 0.036 68.974 68.868 0.117 0.000 0.976 60 T HN 0.609 nan 8.240 nan 0.000 0.547 61 H N 3.411 122.365 119.070 -0.194 0.000 2.507 61 H HA 0.182 4.738 4.556 -0.001 0.000 0.294 61 H C -0.548 174.548 175.328 -0.387 0.000 1.064 61 H CA -0.236 55.633 56.048 -0.299 0.000 1.138 61 H CB 0.085 29.631 29.762 -0.360 0.000 1.515 61 H HN 0.578 nan 8.280 nan 0.000 0.547 62 W N 2.524 123.883 121.300 0.098 0.000 2.512 62 W HA 0.311 4.971 4.660 -0.001 0.000 0.335 62 W C 0.334 176.912 176.519 0.099 0.000 1.088 62 W CA -0.893 56.522 57.345 0.117 0.000 1.236 62 W CB 1.284 30.809 29.460 0.109 0.000 1.307 62 W HN -0.034 nan 8.180 nan 0.000 0.567 63 K N 0.706 121.351 120.400 0.407 0.000 2.313 63 K HA 0.471 4.791 4.320 -0.001 0.000 0.235 63 K C -0.249 176.535 176.600 0.306 0.000 1.035 63 K CA -1.063 55.405 56.287 0.300 0.000 0.868 63 K CB 0.897 33.560 32.500 0.272 0.000 1.232 63 K HN 0.407 nan 8.250 nan 0.000 0.459 64 H N -0.250 118.939 119.070 0.199 0.000 3.064 64 H HA 0.003 4.558 4.556 -0.001 0.000 0.329 64 H C 0.393 175.872 175.328 0.251 0.000 1.020 64 H CA 1.042 57.200 56.048 0.182 0.000 1.402 64 H CB 0.773 30.606 29.762 0.119 0.000 1.379 64 H HN 0.764 nan 8.280 nan 0.000 0.594 65 G N 1.461 110.484 108.800 0.373 0.000 2.477 65 G HA2 0.397 4.357 3.960 -0.001 0.000 0.304 65 G HA3 0.397 4.357 3.960 -0.001 0.000 0.304 65 G C 0.327 175.463 174.900 0.392 0.000 1.175 65 G CA -0.134 45.287 45.100 0.536 0.000 0.907 65 G HN 0.678 nan 8.290 nan 0.000 0.509 66 G N -0.984 108.125 108.800 0.516 0.000 2.684 66 G HA2 0.385 4.345 3.960 -0.001 0.000 0.255 66 G HA3 0.385 4.345 3.960 -0.001 0.000 0.255 66 G C -0.143 174.852 174.900 0.159 0.000 1.219 66 G CA -0.530 44.700 45.100 0.216 0.000 0.901 66 G HN 0.422 nan 8.290 nan 0.000 0.548 67 I N 0.502 121.107 120.570 0.058 0.000 2.315 67 I HA 0.392 4.562 4.170 -0.001 0.000 0.291 67 I C 0.068 176.161 176.117 -0.039 0.000 1.006 67 I CA -0.280 61.028 61.300 0.013 0.000 1.265 67 I CB 0.680 38.686 38.000 0.009 0.000 1.387 67 I HN 0.069 nan 8.210 nan 0.000 0.475 68 V N 6.093 125.952 119.914 -0.092 0.000 3.078 68 V HA 0.824 4.943 4.120 -0.001 0.000 0.311 68 V C -0.497 175.527 176.094 -0.117 0.000 1.138 68 V CA -0.142 62.067 62.300 -0.152 0.000 1.007 68 V CB 2.658 34.264 31.823 -0.362 0.000 1.045 68 V HN 0.996 nan 8.190 nan 0.000 0.432 69 S N 2.313 117.952 115.700 -0.101 0.000 2.636 69 S HA 0.690 5.160 4.470 -0.001 0.000 0.266 69 S C -0.874 173.666 174.600 -0.099 0.000 1.147 69 S CA -0.194 57.957 58.200 -0.081 0.000 0.815 69 S CB 1.153 64.320 63.200 -0.054 0.000 1.119 69 S HN 1.781 nan 8.310 nan 0.000 0.470 70 V N -0.501 119.323 119.914 -0.149 0.000 2.863 70 V HA 0.807 4.926 4.120 -0.001 0.000 0.307 70 V C 0.178 176.121 176.094 -0.251 0.000 1.061 70 V CA -0.920 61.237 62.300 -0.238 0.000 1.024 70 V CB 1.058 32.586 31.823 -0.492 0.000 1.049 70 V HN 0.889 nan 8.190 nan 0.000 0.471 71 V N 4.037 123.827 119.914 -0.208 0.000 2.458 71 V HA 0.508 4.628 4.120 -0.001 0.000 0.287 71 V C 1.580 177.517 176.094 -0.262 0.000 1.009 71 V CA 1.369 63.571 62.300 -0.164 0.000 1.091 71 V CB -0.607 31.160 31.823 -0.094 0.000 0.960 71 V HN 1.702 nan 8.190 nan 0.000 0.476 72 G N 3.841 112.533 108.800 -0.181 0.000 2.238 72 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.217 72 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.217 72 G C -0.221 174.698 174.900 0.031 0.000 0.996 72 G CA -0.324 44.687 45.100 -0.149 0.000 0.632 72 G HN 0.522 nan 8.290 nan 0.000 0.503 73 Y N 0.015 120.218 120.300 -0.162 0.000 2.509 73 Y HA 0.679 5.228 4.550 -0.001 0.000 0.341 73 Y C 1.225 177.054 175.900 -0.118 0.000 1.038 73 Y CA -1.066 56.943 58.100 -0.152 0.000 1.089 73 Y CB 1.843 40.167 38.460 -0.226 0.000 1.241 73 Y HN 0.162 nan 8.280 nan 0.000 0.468 74 G N -0.303 108.534 108.800 0.062 0.000 3.192 74 G HA2 0.442 4.401 3.960 -0.001 0.000 0.239 74 G HA3 0.442 4.401 3.960 -0.001 0.000 0.239 74 G C 0.193 175.076 174.900 -0.028 0.000 1.084 74 G CA 0.265 45.362 45.100 -0.005 0.000 0.784 74 G HN 0.882 nan 8.290 nan 0.000 0.540 75 G N -2.690 106.090 108.800 -0.034 0.000 2.672 75 G HA2 0.561 4.521 3.960 -0.001 0.000 0.292 75 G HA3 0.561 4.521 3.960 -0.001 0.000 0.292 75 G C 0.538 175.399 174.900 -0.064 0.000 1.375 75 G CA -0.193 44.866 45.100 -0.068 0.000 0.890 75 G HN 1.177 nan 8.290 nan 0.000 0.476 76 G N -1.802 106.958 108.800 -0.067 0.000 2.195 76 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.224 76 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.224 76 G C 0.004 174.874 174.900 -0.050 0.000 0.990 76 G CA 0.447 45.508 45.100 -0.063 0.000 0.639 76 G HN 1.584 nan 8.290 nan 0.000 0.514 77 V N 1.875 121.762 119.914 -0.044 0.000 2.531 77 V HA 0.636 4.755 4.120 -0.001 0.000 0.301 77 V C 0.047 176.110 176.094 -0.052 0.000 1.034 77 V CA -0.733 61.541 62.300 -0.042 0.000 0.865 77 V CB 1.829 33.624 31.823 -0.047 0.000 0.995 77 V HN 0.301 nan 8.190 nan 0.000 0.424 78 I N 4.001 124.547 120.570 -0.039 0.000 2.354 78 I HA 0.453 4.623 4.170 -0.001 0.000 0.286 78 I C 1.080 177.180 176.117 -0.028 0.000 1.007 78 I CA -0.425 60.855 61.300 -0.033 0.000 1.167 78 I CB 1.573 39.560 38.000 -0.022 0.000 1.320 78 I HN 0.735 nan 8.210 nan 0.000 0.458 79 G N 4.838 113.592 108.800 -0.076 0.000 2.353 79 G HA2 0.312 4.272 3.960 -0.001 0.000 0.239 79 G HA3 0.312 4.272 3.960 -0.001 0.000 0.239 79 G C -0.328 174.638 174.900 0.109 0.000 1.295 79 G CA -0.024 45.024 45.100 -0.087 0.000 0.884 79 G HN 0.580 nan 8.290 nan 0.000 0.537 80 R N 1.061 121.641 120.500 0.133 0.000 2.548 80 R HA 0.508 4.848 4.340 -0.001 0.000 0.280 80 R C -1.958 174.285 176.300 -0.094 0.000 1.061 80 R CA -0.928 55.183 56.100 0.017 0.000 0.915 80 R CB 0.912 31.108 30.300 -0.172 0.000 1.210 80 R HN 0.539 nan 8.270 nan 0.000 0.442 81 Y N 1.088 121.650 120.300 0.436 0.000 2.425 81 Y HA 0.484 5.034 4.550 -0.001 0.000 0.344 81 Y C 0.214 176.466 175.900 0.587 0.000 0.969 81 Y CA -0.664 57.732 58.100 0.494 0.000 1.052 81 Y CB 2.619 41.312 38.460 0.388 0.000 1.215 81 Y HN 0.570 nan 8.280 nan 0.000 0.451 82 S N 1.141 117.195 115.700 0.590 0.000 2.537 82 S HA 0.082 4.552 4.470 -0.001 0.000 0.275 82 S C 0.642 175.324 174.600 0.137 0.000 1.272 82 S CA -0.726 57.586 58.200 0.186 0.000 1.050 82 S CB 0.384 63.532 63.200 -0.086 0.000 0.961 82 S HN 0.787 nan 8.310 nan 0.000 0.496 83 D N 3.792 124.234 120.400 0.070 0.000 2.363 83 D HA -0.026 4.613 4.640 -0.001 0.000 0.226 83 D C 0.827 177.145 176.300 0.031 0.000 1.020 83 D CA 0.636 54.688 54.000 0.088 0.000 0.892 83 D CB -0.252 40.618 40.800 0.117 0.000 0.900 83 D HN 0.522 nan 8.370 nan 0.000 0.531 84 L N -0.243 120.947 121.223 -0.055 0.000 2.872 84 L HA 0.442 4.782 4.340 -0.001 0.000 0.245 84 L C 2.147 178.967 176.870 -0.084 0.000 1.211 84 L CA -0.168 54.607 54.840 -0.109 0.000 1.013 84 L CB 0.482 42.405 42.059 -0.227 0.000 1.326 84 L HN 0.100 nan 8.230 nan 0.000 0.525 85 G N 1.293 110.073 108.800 -0.033 0.000 2.507 85 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.221 85 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.221 85 G C 1.415 176.294 174.900 -0.036 0.000 1.119 85 G CA 1.324 46.410 45.100 -0.024 0.000 0.751 85 G HN 0.692 nan 8.290 nan 0.000 0.574 86 E N -0.518 119.664 120.200 -0.031 0.000 2.086 86 E HA -0.054 4.296 4.350 -0.001 0.000 0.190 86 E C 2.269 178.844 176.600 -0.041 0.000 0.975 86 E CA 0.869 57.252 56.400 -0.029 0.000 0.813 86 E CB -0.505 29.184 29.700 -0.018 0.000 0.768 86 E HN 0.485 nan 8.360 nan 0.000 0.457 87 Q N 0.293 120.060 119.800 -0.055 0.000 2.172 87 Q HA 0.030 4.370 4.340 -0.001 0.000 0.200 87 Q C 0.405 176.361 176.000 -0.074 0.000 0.964 87 Q CA 0.865 56.629 55.803 -0.066 0.000 0.855 87 Q CB 0.300 28.987 28.738 -0.085 0.000 0.918 87 Q HN 0.380 nan 8.270 nan 0.000 0.444 88 I N 0.762 121.281 120.570 -0.086 0.000 2.750 88 I HA 0.186 4.356 4.170 -0.001 0.000 0.279 88 I C -2.152 173.922 176.117 -0.072 0.000 1.206 88 I CA -1.645 59.601 61.300 -0.090 0.000 1.101 88 I CB 1.603 39.523 38.000 -0.132 0.000 1.431 88 I HN -0.094 nan 8.210 nan 0.000 0.551 89 P HA -0.195 nan 4.420 nan 0.000 0.219 89 P C 1.352 178.634 177.300 -0.029 0.000 1.146 89 P CA 1.166 64.242 63.100 -0.041 0.000 0.808 89 P CB 0.121 31.804 31.700 -0.028 0.000 0.779 90 E N 0.068 120.257 120.200 -0.019 0.000 2.418 90 E HA -0.070 4.280 4.350 -0.001 0.000 0.197 90 E C 1.220 177.847 176.600 0.044 0.000 1.026 90 E CA 1.201 57.614 56.400 0.023 0.000 0.862 90 E CB -0.673 29.040 29.700 0.022 0.000 0.799 90 E HN 0.275 nan 8.360 nan 0.000 0.518 91 V N -2.170 117.723 119.914 -0.035 0.000 3.276 91 V HA 0.191 4.311 4.120 -0.001 0.000 0.319 91 V C 1.814 177.969 176.094 0.101 0.000 1.427 91 V CA 0.172 62.443 62.300 -0.049 0.000 1.102 91 V CB 0.196 31.823 31.823 -0.327 0.000 1.020 91 V HN 0.048 nan 8.190 nan 0.000 0.456 92 E N 1.519 121.741 120.200 0.036 0.000 2.085 92 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 92 E C 0.239 176.947 176.600 0.179 0.000 0.994 92 E CA 1.438 57.860 56.400 0.036 0.000 0.801 92 E CB -0.086 29.528 29.700 -0.143 0.000 0.743 92 E HN 0.888 nan 8.360 nan 0.000 0.453 93 H N -1.897 117.263 119.070 0.150 0.000 2.481 93 H HA 0.338 4.893 4.556 -0.001 0.000 0.333 93 H C -1.396 173.850 175.328 -0.136 0.000 1.066 93 H CA -0.808 55.144 56.048 -0.159 0.000 1.209 93 H CB 1.188 30.852 29.762 -0.163 0.000 1.445 93 H HN 0.023 nan 8.280 nan 0.000 0.488 94 F N 4.105 123.802 119.950 -0.422 0.000 2.766 94 F HA 0.156 4.682 4.527 -0.001 0.000 0.355 94 F C -0.807 174.832 175.800 -0.269 0.000 1.434 94 F CA -0.576 57.292 58.000 -0.221 0.000 1.139 94 F CB -0.085 38.936 39.000 0.035 0.000 1.816 94 F HN 0.624 nan 8.300 nan 0.000 0.600 95 H N 0.295 119.305 119.070 -0.099 0.000 2.547 95 H HA 0.461 5.017 4.556 -0.001 0.000 0.362 95 H C 0.483 175.753 175.328 -0.097 0.000 1.181 95 H CA -0.090 55.885 56.048 -0.121 0.000 1.376 95 H CB 0.944 30.657 29.762 -0.082 0.000 1.488 95 H HN 0.332 nan 8.280 nan 0.000 0.583 96 T N -0.594 113.979 114.554 0.032 0.000 2.928 96 T HA 0.615 4.965 4.350 -0.001 0.000 0.284 96 T C 0.411 175.117 174.700 0.010 0.000 1.008 96 T CA -1.008 61.088 62.100 -0.007 0.000 1.057 96 T CB 1.047 69.880 68.868 -0.059 0.000 1.018 96 T HN 0.388 nan 8.240 nan 0.000 0.493 97 M N 2.242 121.822 119.600 -0.032 0.000 2.181 97 M HA 0.403 4.882 4.480 -0.001 0.000 0.323 97 M C -0.138 176.052 176.300 -0.183 0.000 1.004 97 M CA -0.682 54.578 55.300 -0.067 0.000 0.941 97 M CB 2.175 34.771 32.600 -0.008 0.000 1.579 97 M HN 0.476 nan 8.290 nan 0.000 0.427 98 R N 3.065 123.475 120.500 -0.150 0.000 2.298 98 R HA 0.517 4.857 4.340 -0.001 0.000 0.310 98 R C -0.795 175.383 176.300 -0.204 0.000 1.068 98 R CA -0.452 55.543 56.100 -0.175 0.000 0.957 98 R CB 0.880 31.118 30.300 -0.104 0.000 1.003 98 R HN 0.513 nan 8.270 nan 0.000 0.454 99 I N 2.687 123.082 120.570 -0.293 0.000 2.330 99 I HA 0.115 4.285 4.170 -0.001 0.000 0.289 99 I C 0.363 176.458 176.117 -0.037 0.000 1.001 99 I CA -1.191 59.967 61.300 -0.236 0.000 1.193 99 I CB 0.888 38.532 38.000 -0.592 0.000 1.345 99 I HN 0.627 nan 8.210 nan 0.000 0.461 100 N N 5.769 124.507 118.700 0.063 0.000 2.294 100 N HA -0.066 4.674 4.740 -0.001 0.000 0.263 100 N C 0.368 175.985 175.510 0.180 0.000 1.281 100 N CA -0.007 53.093 53.050 0.084 0.000 0.846 100 N CB 0.672 39.200 38.487 0.068 0.000 1.061 100 N HN 0.511 nan 8.380 nan 0.000 0.478 101 Q N 3.971 123.836 119.800 0.108 0.000 2.256 101 Q HA 0.463 4.803 4.340 -0.001 0.000 0.232 101 Q C -2.689 173.299 176.000 -0.020 0.000 0.965 101 Q CA -1.718 54.170 55.803 0.141 0.000 0.908 101 Q CB 0.173 28.932 28.738 0.034 0.000 1.209 101 Q HN 0.324 nan 8.270 nan 0.000 0.489 102 P HA 0.127 nan 4.420 nan 0.000 0.274 102 P C -0.661 176.493 177.300 -0.242 0.000 1.237 102 P CA -0.223 62.778 63.100 -0.166 0.000 0.793 102 P CB 0.544 32.104 31.700 -0.233 0.000 0.977 103 S N 1.049 116.656 115.700 -0.155 0.000 2.558 103 S HA 0.274 4.744 4.470 -0.001 0.000 0.293 103 S C 1.517 176.008 174.600 -0.183 0.000 1.292 103 S CA 1.103 59.182 58.200 -0.202 0.000 1.063 103 S CB -0.758 62.399 63.200 -0.072 0.000 0.831 103 S HN 0.928 nan 8.310 nan 0.000 0.499 104 G N 2.943 111.465 108.800 -0.463 0.000 2.168 104 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.257 104 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.257 104 G C 0.328 175.083 174.900 -0.242 0.000 0.997 104 G CA 0.143 45.050 45.100 -0.321 0.000 0.708 104 G HN 0.894 nan 8.290 nan 0.000 0.520 105 W N -2.803 118.390 121.300 -0.180 0.000 4.849 105 W HA -0.192 4.468 4.660 -0.001 0.000 0.358 105 W C 0.285 176.657 176.519 -0.244 0.000 1.331 105 W CA 0.299 57.508 57.345 -0.226 0.000 0.844 105 W CB -2.688 26.678 29.460 -0.157 0.000 2.434 105 W HN 0.409 nan 8.180 nan 0.000 1.458 106 F N 0.662 120.588 119.950 -0.040 0.000 2.438 106 F HA 0.418 4.944 4.527 -0.001 0.000 0.356 106 F C 0.773 176.491 175.800 -0.137 0.000 1.099 106 F CA 0.195 58.199 58.000 0.007 0.000 1.185 106 F CB 0.271 39.258 39.000 -0.022 0.000 1.115 106 F HN -0.248 nan 8.300 nan 0.000 0.526 107 Y N 0.255 120.758 120.300 0.339 0.000 2.570 107 Y HA 0.504 5.054 4.550 -0.001 0.000 0.345 107 Y C 0.014 176.051 175.900 0.227 0.000 1.014 107 Y CA -1.109 57.169 58.100 0.297 0.000 1.063 107 Y CB 2.093 40.736 38.460 0.305 0.000 1.272 107 Y HN 0.515 nan 8.280 nan 0.000 0.477 108 S N -1.655 114.278 115.700 0.387 0.000 2.638 108 S HA 0.257 4.726 4.470 -0.001 0.000 0.298 108 S C 0.899 175.646 174.600 0.244 0.000 1.111 108 S CA -0.022 58.332 58.200 0.256 0.000 1.027 108 S CB 1.373 64.682 63.200 0.182 0.000 1.064 108 S HN 0.837 nan 8.310 nan 0.000 0.525 109 T N -0.582 114.068 114.554 0.161 0.000 2.759 109 T HA -0.189 4.161 4.350 -0.001 0.000 0.269 109 T C 1.565 176.342 174.700 0.129 0.000 1.042 109 T CA 1.468 63.638 62.100 0.117 0.000 1.140 109 T CB -0.609 68.301 68.868 0.071 0.000 0.864 109 T HN 0.715 nan 8.240 nan 0.000 0.455 110 K N 1.518 121.999 120.400 0.135 0.000 2.057 110 K HA -0.010 4.310 4.320 -0.001 0.000 0.207 110 K C 2.631 179.357 176.600 0.209 0.000 1.049 110 K CA 1.220 57.592 56.287 0.142 0.000 0.931 110 K CB -0.667 31.904 32.500 0.118 0.000 0.714 110 K HN 0.436 nan 8.250 nan 0.000 0.440 111 A N 1.349 124.340 122.820 0.285 0.000 1.908 111 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 111 A C 2.122 179.954 177.584 0.413 0.000 1.181 111 A CA 1.403 53.714 52.037 0.457 0.000 0.627 111 A CB -0.574 18.792 19.000 0.610 0.000 0.818 111 A HN 0.335 nan 8.150 nan 0.000 0.445 112 L N -1.356 120.032 121.223 0.275 0.000 2.109 112 L HA -0.119 4.221 4.340 -0.001 0.000 0.207 112 L C 2.802 179.731 176.870 0.098 0.000 1.086 112 L CA 1.108 56.020 54.840 0.121 0.000 0.760 112 L CB -0.391 41.653 42.059 -0.025 0.000 0.910 112 L HN 0.326 nan 8.230 nan 0.000 0.437 113 R N -0.149 120.413 120.500 0.105 0.000 2.120 113 R HA -0.104 4.235 4.340 -0.001 0.000 0.234 113 R C 2.343 178.712 176.300 0.115 0.000 1.123 113 R CA 1.173 57.325 56.100 0.086 0.000 0.975 113 R CB -0.608 29.735 30.300 0.071 0.000 0.866 113 R HN 0.429 nan 8.270 nan 0.000 0.446 114 G N 1.163 110.061 108.800 0.164 0.000 2.414 114 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.215 114 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.215 114 G C 1.424 176.447 174.900 0.205 0.000 1.188 114 G CA 0.358 45.574 45.100 0.193 0.000 0.783 114 G HN 0.107 nan 8.290 nan 0.000 0.537 115 L N 0.241 121.575 121.223 0.184 0.000 2.013 115 L HA -0.204 4.135 4.340 -0.001 0.000 0.212 115 L C 3.079 180.085 176.870 0.227 0.000 1.073 115 L CA 1.173 56.141 54.840 0.214 0.000 0.753 115 L CB -0.755 41.356 42.059 0.086 0.000 0.890 115 L HN 0.265 nan 8.230 nan 0.000 0.432 116 C N -0.266 119.122 119.300 0.147 0.000 2.429 116 C HA -0.150 4.310 4.460 -0.001 0.000 0.277 116 C C 2.460 177.498 174.990 0.080 0.000 1.262 116 C CA 0.531 59.609 59.018 0.100 0.000 1.733 116 C CB -0.857 26.915 27.740 0.053 0.000 2.010 116 C HN 0.556 nan 8.230 nan 0.000 0.483 117 D N 0.689 121.140 120.400 0.084 0.000 2.123 117 D HA -0.108 4.532 4.640 -0.001 0.000 0.196 117 D C 2.175 178.516 176.300 0.067 0.000 0.992 117 D CA 1.126 55.158 54.000 0.054 0.000 0.833 117 D CB -0.498 40.339 40.800 0.062 0.000 0.954 117 D HN 0.295 nan 8.370 nan 0.000 0.455 118 V N 0.168 120.186 119.914 0.172 0.000 2.379 118 V HA -0.151 3.969 4.120 -0.001 0.000 0.245 118 V C 2.101 178.364 176.094 0.282 0.000 1.044 118 V CA 1.046 63.517 62.300 0.284 0.000 1.036 118 V CB -0.395 31.677 31.823 0.415 0.000 0.664 118 V HN 0.399 nan 8.190 nan 0.000 0.453 119 W N 0.968 122.198 121.300 -0.117 0.000 2.425 119 W HA -0.155 4.505 4.660 -0.001 0.000 0.277 119 W C 2.336 178.722 176.519 -0.222 0.000 1.231 119 W CA 1.569 58.703 57.345 -0.352 0.000 1.248 119 W CB 0.238 29.164 29.460 -0.889 0.000 1.117 119 W HN 0.414 nan 8.180 nan 0.000 0.568 120 E N 1.061 121.167 120.200 -0.156 0.000 2.150 120 E HA -0.288 4.061 4.350 -0.001 0.000 0.193 120 E C 2.170 178.554 176.600 -0.359 0.000 0.985 120 E CA 1.474 57.721 56.400 -0.255 0.000 0.814 120 E CB -0.219 29.394 29.700 -0.145 0.000 0.752 120 E HN 0.193 nan 8.360 nan 0.000 0.466 121 K N -0.634 119.536 120.400 -0.384 0.000 2.076 121 K HA -0.118 4.202 4.320 -0.001 0.000 0.204 121 K C 1.347 177.445 176.600 -0.838 0.000 1.051 121 K CA 1.412 57.303 56.287 -0.660 0.000 0.949 121 K CB -0.107 31.903 32.500 -0.817 0.000 0.726 121 K HN 0.197 nan 8.250 nan 0.000 0.443 122 W N -0.053 121.035 121.300 -0.352 0.000 3.013 122 W HA 0.299 4.959 4.660 -0.001 0.000 0.280 122 W C 1.008 177.169 176.519 -0.596 0.000 1.249 122 W CA -0.288 56.810 57.345 -0.411 0.000 1.577 122 W CB 0.726 30.126 29.460 -0.100 0.000 1.057 122 W HN 0.177 nan 8.180 nan 0.000 0.613 123 G N -0.493 107.750 108.800 -0.929 0.000 3.085 123 G HA2 0.256 4.215 3.960 -0.001 0.000 0.264 123 G HA3 0.256 4.215 3.960 -0.001 0.000 0.264 123 G C 0.627 174.861 174.900 -1.110 0.000 1.206 123 G CA 0.263 44.532 45.100 -1.384 0.000 0.809 123 G HN -0.117 nan 8.290 nan 0.000 0.592 124 S N -1.765 113.397 115.700 -0.898 0.000 2.414 124 S HA 0.331 4.801 4.470 -0.001 0.000 0.227 124 S C 1.871 176.329 174.600 -0.237 0.000 1.022 124 S CA 1.425 59.458 58.200 -0.278 0.000 0.958 124 S CB 0.091 63.336 63.200 0.073 0.000 0.797 124 S HN 2.502 nan 8.310 nan 0.000 0.493 125 G N 0.601 109.198 108.800 -0.338 0.000 2.218 125 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.216 125 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.216 125 G C -0.072 174.997 174.900 0.283 0.000 0.994 125 G CA 0.001 45.100 45.100 -0.002 0.000 0.637 125 G HN 0.502 nan 8.290 nan 0.000 0.505 126 L N 1.686 123.144 121.223 0.392 0.000 2.399 126 L HA 0.762 5.102 4.340 -0.001 0.000 0.266 126 L C 0.882 177.931 176.870 0.299 0.000 1.114 126 L CA 0.107 55.136 54.840 0.315 0.000 0.804 126 L CB 1.645 43.885 42.059 0.302 0.000 1.146 126 L HN 0.443 nan 8.230 nan 0.000 0.451 127 T N -1.223 113.443 114.554 0.188 0.000 2.821 127 T HA 0.436 4.786 4.350 -0.001 0.000 0.306 127 T C -0.921 173.841 174.700 0.103 0.000 1.313 127 T CA -1.103 61.056 62.100 0.100 0.000 1.012 127 T CB 1.567 70.566 68.868 0.220 0.000 1.298 127 T HN 0.546 nan 8.240 nan 0.000 0.502 128 N N -0.333 118.358 118.700 -0.015 0.000 2.314 128 N HA 0.604 5.344 4.740 -0.001 0.000 0.294 128 N C -1.735 173.631 175.510 -0.240 0.000 1.029 128 N CA -0.698 52.340 53.050 -0.019 0.000 0.845 128 N CB 1.642 40.106 38.487 -0.039 0.000 1.321 128 N HN 0.505 nan 8.380 nan 0.000 0.481 129 F N 2.010 121.793 119.950 -0.277 0.000 2.359 129 F HA 0.374 4.901 4.527 -0.001 0.000 0.369 129 F C 0.072 175.673 175.800 -0.332 0.000 1.084 129 F CA -0.509 57.112 58.000 -0.631 0.000 1.096 129 F CB 0.416 39.057 39.000 -0.598 0.000 1.335 129 F HN 0.486 nan 8.300 nan 0.000 0.457 130 H N 0.035 119.071 119.070 -0.057 0.000 2.864 130 H HA 0.625 5.181 4.556 -0.001 0.000 0.354 130 H C 0.400 175.691 175.328 -0.062 0.000 1.208 130 H CA -0.812 55.179 56.048 -0.095 0.000 1.191 130 H CB 1.113 30.841 29.762 -0.057 0.000 1.889 130 H HN 0.550 nan 8.280 nan 0.000 0.574 131 G N -0.480 108.378 108.800 0.096 0.000 2.594 131 G HA2 0.116 4.076 3.960 -0.001 0.000 0.243 131 G HA3 0.116 4.076 3.960 -0.001 0.000 0.243 131 G C 1.053 176.004 174.900 0.086 0.000 1.229 131 G CA 0.236 45.367 45.100 0.052 0.000 0.843 131 G HN 0.555 nan 8.290 nan 0.000 0.578 132 S N -0.132 115.599 115.700 0.051 0.000 2.419 132 S HA -0.130 4.340 4.470 -0.001 0.000 0.233 132 S C 2.361 177.015 174.600 0.090 0.000 1.016 132 S CA 2.055 60.286 58.200 0.052 0.000 0.974 132 S CB -0.273 62.941 63.200 0.023 0.000 0.786 132 S HN 0.616 nan 8.310 nan 0.000 0.492 133 T N -0.215 114.389 114.554 0.084 0.000 2.951 133 T HA 0.284 4.634 4.350 -0.001 0.000 0.268 133 T C 1.481 176.286 174.700 0.175 0.000 1.073 133 T CA 1.135 63.289 62.100 0.090 0.000 1.134 133 T CB -0.075 68.817 68.868 0.040 0.000 0.884 133 T HN 0.658 nan 8.240 nan 0.000 0.479 134 G N 0.570 109.521 108.800 0.252 0.000 3.033 134 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.208 134 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.208 134 G C -0.363 174.779 174.900 0.404 0.000 1.006 134 G CA -0.527 44.861 45.100 0.479 0.000 0.808 134 G HN 0.412 nan 8.290 nan 0.000 0.499 135 D N 0.981 121.503 120.400 0.203 0.000 2.362 135 D HA 0.349 4.989 4.640 -0.001 0.000 0.242 135 D C 0.659 177.057 176.300 0.164 0.000 1.132 135 D CA 0.168 54.247 54.000 0.131 0.000 0.907 135 D CB 1.494 42.297 40.800 0.006 0.000 1.195 135 D HN 0.238 nan 8.370 nan 0.000 0.429 136 I N 1.626 122.231 120.570 0.059 0.000 2.588 136 I HA -0.005 4.164 4.170 -0.001 0.000 0.283 136 I C 0.358 176.266 176.117 -0.348 0.000 1.119 136 I CA -0.074 61.047 61.300 -0.299 0.000 1.419 136 I CB 0.522 38.209 38.000 -0.522 0.000 1.394 136 I HN 0.055 nan 8.210 nan 0.000 0.562 137 I N 6.445 126.809 120.570 -0.344 0.000 2.354 137 I HA 0.272 4.442 4.170 -0.001 0.000 0.292 137 I C -0.253 175.750 176.117 -0.189 0.000 0.989 137 I CA -0.233 60.927 61.300 -0.234 0.000 1.188 137 I CB 0.644 38.560 38.000 -0.139 0.000 1.342 137 I HN 0.411 nan 8.210 nan 0.000 0.457 138 F N 6.306 125.888 119.950 -0.613 0.000 2.375 138 F HA 0.222 4.748 4.527 -0.001 0.000 0.362 138 F C 0.284 175.699 175.800 -0.642 0.000 1.129 138 F CA -0.914 56.403 58.000 -1.139 0.000 1.154 138 F CB 1.303 39.319 39.000 -1.640 0.000 1.205 138 F HN 0.265 nan 8.300 nan 0.000 0.513 139 L N 5.006 126.173 121.223 -0.093 0.000 2.315 139 L HA 0.535 4.875 4.340 -0.001 0.000 0.278 139 L C 0.071 176.952 176.870 0.018 0.000 1.088 139 L CA 0.030 54.891 54.840 0.035 0.000 0.899 139 L CB 0.148 42.266 42.059 0.098 0.000 1.277 139 L HN 0.680 nan 8.230 nan 0.000 0.431 140 G N 1.740 110.424 108.800 -0.194 0.000 3.017 140 G HA2 0.074 4.034 3.960 -0.001 0.000 0.680 140 G HA3 0.074 4.034 3.960 -0.001 0.000 0.680 140 G C -0.449 174.142 174.900 -0.515 0.000 1.179 140 G CA -0.207 44.191 45.100 -1.170 0.000 1.142 140 G HN 0.793 nan 8.290 nan 0.000 0.489 141 T N 0.665 115.107 114.554 -0.187 0.000 2.681 141 T HA 0.787 5.137 4.350 -0.001 0.000 0.296 141 T C 0.158 174.871 174.700 0.021 0.000 1.157 141 T CA -0.645 61.464 62.100 0.014 0.000 1.025 141 T CB 1.274 70.280 68.868 0.231 0.000 1.441 141 T HN 0.688 nan 8.240 nan 0.000 0.504 142 R N 0.554 121.137 120.500 0.138 0.000 2.674 142 R HA 0.539 4.878 4.340 -0.001 0.000 0.266 142 R C 1.395 177.758 176.300 0.105 0.000 1.016 142 R CA -0.668 55.448 56.100 0.026 0.000 1.062 142 R CB 0.903 31.125 30.300 -0.130 0.000 1.142 142 R HN 0.585 nan 8.270 nan 0.000 0.517 143 S N 1.417 117.210 115.700 0.155 0.000 2.365 143 S HA -0.174 4.296 4.470 -0.001 0.000 0.225 143 S C 1.182 175.781 174.600 -0.003 0.000 1.039 143 S CA 1.756 60.025 58.200 0.115 0.000 1.033 143 S CB -0.136 63.099 63.200 0.058 0.000 0.887 143 S HN 0.558 nan 8.310 nan 0.000 0.447 144 E N -0.023 120.098 120.200 -0.132 0.000 2.472 144 E HA -0.081 4.269 4.350 -0.001 0.000 0.200 144 E C 0.730 177.313 176.600 -0.027 0.000 1.046 144 E CA 0.775 57.087 56.400 -0.145 0.000 0.871 144 E CB -0.176 29.378 29.700 -0.243 0.000 0.806 144 E HN 0.604 nan 8.360 nan 0.000 0.533 145 Y N -0.675 119.674 120.300 0.082 0.000 2.442 145 Y HA 0.294 4.844 4.550 -0.001 0.000 0.250 145 Y C 1.483 177.333 175.900 -0.084 0.000 1.113 145 Y CA -0.710 57.402 58.100 0.021 0.000 1.273 145 Y CB -0.124 38.479 38.460 0.238 0.000 1.138 145 Y HN -0.013 nan 8.280 nan 0.000 0.522 146 L N -0.332 120.974 121.223 0.138 0.000 2.017 146 L HA -0.252 4.087 4.340 -0.001 0.000 0.208 146 L C 2.561 179.452 176.870 0.035 0.000 1.073 146 L CA 1.819 56.728 54.840 0.115 0.000 0.745 146 L CB -0.377 41.731 42.059 0.082 0.000 0.894 146 L HN 0.146 nan 8.230 nan 0.000 0.432 147 Q N 0.319 120.108 119.800 -0.017 0.000 2.016 147 Q HA -0.114 4.226 4.340 -0.001 0.000 0.200 147 Q C -0.651 175.285 176.000 -0.106 0.000 0.978 147 Q CA 1.762 57.560 55.803 -0.008 0.000 0.833 147 Q CB -1.226 27.497 28.738 -0.025 0.000 0.895 147 Q HN 0.226 nan 8.270 nan 0.000 0.427 148 P HA -0.099 nan 4.420 nan 0.000 0.220 148 P C 1.234 178.014 177.300 -0.867 0.000 1.148 148 P CA 1.023 63.754 63.100 -0.614 0.000 0.803 148 P CB -0.283 30.823 31.700 -0.991 0.000 0.782 149 C N -1.510 117.310 119.300 -0.800 0.000 2.476 149 C HA -0.070 4.390 4.460 -0.001 0.000 0.278 149 C C 2.462 177.473 174.990 0.034 0.000 1.274 149 C CA 0.221 58.973 59.018 -0.443 0.000 1.713 149 C CB -2.106 25.660 27.740 0.044 0.000 2.039 149 C HN 0.155 nan 8.230 nan 0.000 0.484 150 F N 2.078 121.984 119.950 -0.072 0.000 2.134 150 F HA -0.052 4.475 4.527 -0.001 0.000 0.299 150 F C 2.225 178.011 175.800 -0.022 0.000 1.097 150 F CA 2.215 60.208 58.000 -0.012 0.000 1.264 150 F CB -0.760 38.209 39.000 -0.052 0.000 1.001 150 F HN 0.353 nan 8.300 nan 0.000 0.479 151 E N 0.005 120.048 120.200 -0.261 0.000 2.085 151 E HA -0.250 4.100 4.350 -0.001 0.000 0.194 151 E C 1.843 178.341 176.600 -0.170 0.000 0.994 151 E CA 1.572 57.788 56.400 -0.307 0.000 0.801 151 E CB -0.327 29.275 29.700 -0.163 0.000 0.743 151 E HN 0.451 nan 8.360 nan 0.000 0.453 152 D N 0.727 121.107 120.400 -0.032 0.000 2.117 152 D HA -0.124 4.515 4.640 -0.001 0.000 0.197 152 D C 2.086 178.451 176.300 0.108 0.000 0.987 152 D CA 0.682 54.747 54.000 0.109 0.000 0.829 152 D CB -0.285 40.700 40.800 0.309 0.000 0.961 152 D HN 0.119 nan 8.370 nan 0.000 0.460 153 L N 0.410 121.705 121.223 0.119 0.000 2.043 153 L HA -0.139 4.201 4.340 -0.001 0.000 0.212 153 L C 2.412 179.334 176.870 0.086 0.000 1.075 153 L CA 1.542 56.489 54.840 0.177 0.000 0.752 153 L CB -0.532 41.670 42.059 0.237 0.000 0.891 153 L HN 0.125 nan 8.230 nan 0.000 0.432 154 G N -1.169 107.563 108.800 -0.115 0.000 2.511 154 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.217 154 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.217 154 G C 1.241 176.104 174.900 -0.062 0.000 1.133 154 G CA 0.141 45.152 45.100 -0.148 0.000 0.792 154 G HN 0.304 nan 8.290 nan 0.000 0.539 155 N N 0.242 118.922 118.700 -0.034 0.000 2.398 155 N HA 0.138 4.878 4.740 -0.001 0.000 0.188 155 N C 0.638 176.180 175.510 0.054 0.000 1.122 155 N CA -0.057 52.997 53.050 0.007 0.000 0.866 155 N CB 0.311 38.802 38.487 0.008 0.000 0.970 155 N HN 0.269 nan 8.380 nan 0.000 0.462 156 L N 0.979 122.258 121.223 0.093 0.000 2.467 156 L HA 0.020 4.360 4.340 -0.001 0.000 0.270 156 L C 2.054 178.984 176.870 0.100 0.000 1.205 156 L CA -0.070 54.847 54.840 0.128 0.000 0.828 156 L CB 0.723 42.908 42.059 0.210 0.000 1.101 156 L HN 0.109 nan 8.230 nan 0.000 0.479 157 E N 2.035 122.292 120.200 0.096 0.000 2.086 157 E HA -0.199 4.151 4.350 -0.001 0.000 0.200 157 E C 0.238 176.881 176.600 0.072 0.000 1.012 157 E CA 1.363 57.808 56.400 0.075 0.000 0.812 157 E CB 0.096 29.843 29.700 0.077 0.000 0.743 157 E HN 0.455 nan 8.360 nan 0.000 0.453 158 I N 2.290 122.926 120.570 0.110 0.000 2.428 158 I HA 0.274 4.444 4.170 -0.001 0.000 0.279 158 I C -2.324 173.849 176.117 0.094 0.000 1.040 158 I CA -2.166 59.176 61.300 0.070 0.000 1.171 158 I CB 1.507 39.575 38.000 0.113 0.000 1.312 158 I HN -0.007 nan 8.210 nan 0.000 0.470 159 P HA 0.421 nan 4.420 nan 0.000 0.282 159 P C -1.144 176.157 177.300 0.001 0.000 1.259 159 P CA -0.408 62.753 63.100 0.102 0.000 0.826 159 P CB 1.328 33.057 31.700 0.049 0.000 1.064 160 F N 0.095 120.110 119.950 0.109 0.000 2.540 160 F HA 0.317 4.843 4.527 -0.001 0.000 0.317 160 F C 0.650 176.542 175.800 0.152 0.000 1.104 160 F CA -0.306 57.766 58.000 0.120 0.000 0.913 160 F CB 1.670 40.734 39.000 0.106 0.000 1.170 160 F HN 0.163 nan 8.300 nan 0.000 0.450 161 D N 1.852 122.448 120.400 0.327 0.000 2.340 161 D HA 0.359 4.999 4.640 -0.001 0.000 0.251 161 D C -0.226 176.276 176.300 0.338 0.000 1.080 161 D CA -0.276 53.962 54.000 0.397 0.000 0.971 161 D CB 1.248 42.260 40.800 0.354 0.000 1.137 161 D HN 0.082 nan 8.370 nan 0.000 0.475 162 I N 1.130 121.921 120.570 0.367 0.000 2.696 162 I HA 0.236 4.406 4.170 -0.001 0.000 0.284 162 I C 1.438 177.608 176.117 0.089 0.000 1.129 162 I CA -0.208 61.195 61.300 0.172 0.000 1.410 162 I CB 0.093 38.171 38.000 0.130 0.000 1.399 162 I HN 0.280 nan 8.210 nan 0.000 0.579 163 G N 3.449 112.234 108.800 -0.024 0.000 2.525 163 G HA2 0.572 4.532 3.960 -0.001 0.000 0.287 163 G HA3 0.572 4.532 3.960 -0.001 0.000 0.287 163 G C 0.024 174.833 174.900 -0.153 0.000 1.350 163 G CA -0.459 44.585 45.100 -0.094 0.000 1.039 163 G HN 0.814 nan 8.290 nan 0.000 0.513 164 G N -1.149 107.556 108.800 -0.159 0.000 2.451 164 G HA2 0.564 4.524 3.960 -0.001 0.000 0.303 164 G HA3 0.564 4.524 3.960 -0.001 0.000 0.303 164 G C -0.169 174.672 174.900 -0.099 0.000 1.166 164 G CA 0.604 45.606 45.100 -0.164 0.000 0.884 164 G HN 1.536 nan 8.290 nan 0.000 0.514 165 S N -0.969 114.677 115.700 -0.090 0.000 2.587 165 S HA 0.834 5.303 4.470 -0.001 0.000 0.269 165 S C 0.188 174.766 174.600 -0.036 0.000 1.154 165 S CA 0.486 58.657 58.200 -0.048 0.000 0.824 165 S CB 1.295 64.471 63.200 -0.040 0.000 1.118 165 S HN 2.674 nan 8.310 nan 0.000 0.462 166 G N 1.308 110.111 108.800 0.005 0.000 2.527 166 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.227 166 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.227 166 G C -0.038 174.902 174.900 0.067 0.000 1.291 166 G CA -0.214 44.907 45.100 0.035 0.000 0.904 166 G HN 1.784 nan 8.290 nan 0.000 0.577 167 S N 2.481 118.222 115.700 0.069 0.000 3.548 167 S HA 0.485 4.954 4.470 -0.001 0.000 0.195 167 S C -0.058 174.576 174.600 0.055 0.000 1.432 167 S CA 0.498 58.782 58.200 0.141 0.000 1.087 167 S CB -0.153 63.114 63.200 0.111 0.000 1.337 167 S HN 0.890 nan 8.310 nan 0.000 0.505 168 D N 0.058 120.474 120.400 0.027 0.000 2.714 168 D HA 0.319 4.959 4.640 -0.001 0.000 0.278 168 D C -0.410 175.891 176.300 0.002 0.000 1.102 168 D CA -1.064 52.813 54.000 -0.204 0.000 1.108 168 D CB 0.271 40.904 40.800 -0.279 0.000 1.444 168 D HN 0.100 nan 8.370 nan 0.000 0.568 169 L N 0.884 121.958 121.223 -0.249 0.000 2.433 169 L HA 0.283 4.622 4.340 -0.001 0.000 0.275 169 L C 0.231 177.084 176.870 -0.028 0.000 1.128 169 L CA -0.067 54.789 54.840 0.027 0.000 0.875 169 L CB -0.088 41.874 42.059 -0.161 0.000 1.171 169 L HN 0.251 nan 8.230 nan 0.000 0.463 170 R N 2.807 123.341 120.500 0.056 0.000 2.637 170 R HA 0.244 4.583 4.340 -0.001 0.000 0.269 170 R C -0.072 176.214 176.300 -0.023 0.000 1.089 170 R CA -0.536 55.556 56.100 -0.014 0.000 1.177 170 R CB -0.185 30.114 30.300 -0.002 0.000 1.091 170 R HN 0.632 nan 8.270 nan 0.000 0.540 171 T N 4.348 118.868 114.554 -0.055 0.000 2.800 171 T HA 0.031 4.380 4.350 -0.001 0.000 0.283 171 T C -2.078 172.611 174.700 -0.020 0.000 0.999 171 T CA -0.352 61.717 62.100 -0.052 0.000 1.176 171 T CB -0.101 68.739 68.868 -0.047 0.000 0.973 171 T HN 0.259 nan 8.240 nan 0.000 0.519 172 P HA 0.332 nan 4.420 nan 0.000 0.277 172 P C -0.549 176.718 177.300 -0.056 0.000 1.240 172 P CA -0.540 62.562 63.100 0.003 0.000 0.798 172 P CB 0.810 32.528 31.700 0.029 0.000 0.979 173 S N 0.392 116.060 115.700 -0.054 0.000 2.667 173 S HA 0.933 5.402 4.470 -0.001 0.000 0.292 173 S C -1.333 173.189 174.600 -0.130 0.000 1.126 173 S CA -0.876 57.226 58.200 -0.164 0.000 0.881 173 S CB 1.848 64.999 63.200 -0.083 0.000 1.132 173 S HN 0.529 nan 8.310 nan 0.000 0.492 174 A N 0.371 123.045 122.820 -0.244 0.000 2.547 174 A HA 0.670 4.990 4.320 -0.001 0.000 0.297 174 A C 0.196 177.716 177.584 -0.107 0.000 1.056 174 A CA -0.553 51.407 52.037 -0.128 0.000 0.688 174 A CB 0.334 19.267 19.000 -0.112 0.000 1.282 174 A HN 2.017 nan 8.150 nan 0.000 0.400 175 C N 2.368 121.673 119.300 0.009 0.000 2.705 175 C HA 0.433 4.893 4.460 -0.001 0.000 0.348 175 C C 2.153 177.186 174.990 0.073 0.000 1.386 175 C CA 0.165 59.233 59.018 0.084 0.000 2.361 175 C CB -0.465 27.320 27.740 0.074 0.000 2.486 175 C HN 1.119 nan 8.230 nan 0.000 0.728 176 M N 1.527 121.209 119.600 0.136 0.000 2.279 176 M HA 0.214 4.693 4.480 -0.001 0.000 0.264 176 M C 1.256 177.642 176.300 0.143 0.000 1.062 176 M CA 1.779 57.214 55.300 0.225 0.000 1.099 176 M CB -1.718 31.022 32.600 0.233 0.000 1.394 176 M HN 1.471 nan 8.290 nan 0.000 0.426 177 G N 2.228 111.055 108.800 0.045 0.000 2.614 177 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.303 177 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.303 177 G C -1.774 173.119 174.900 -0.012 0.000 1.270 177 G CA 0.322 45.406 45.100 -0.027 0.000 0.988 177 G HN 0.430 nan 8.290 nan 0.000 0.551 178 P HA 0.175 nan 4.420 nan 0.000 0.245 178 P C 1.622 178.899 177.300 -0.037 0.000 1.212 178 P CA 1.734 64.817 63.100 -0.030 0.000 0.774 178 P CB -0.211 31.473 31.700 -0.027 0.000 0.999 179 A N 0.066 122.860 122.820 -0.044 0.000 1.972 179 A HA -0.081 4.239 4.320 -0.001 0.000 0.219 179 A C 2.044 179.622 177.584 -0.011 0.000 1.169 179 A CA 1.444 53.420 52.037 -0.102 0.000 0.635 179 A CB -0.910 17.908 19.000 -0.303 0.000 0.810 179 A HN 0.264 nan 8.150 nan 0.000 0.446 180 L N -3.392 117.859 121.223 0.045 0.000 3.406 180 L HA 0.202 4.542 4.340 -0.001 0.000 0.309 180 L C 0.221 177.080 176.870 -0.018 0.000 1.159 180 L CA -0.404 54.462 54.840 0.044 0.000 1.122 180 L CB 0.851 42.981 42.059 0.118 0.000 1.633 180 L HN 0.314 nan 8.230 nan 0.000 0.607 181 C N 2.019 121.300 119.300 -0.033 0.000 2.329 181 C HA 0.267 4.727 4.460 -0.001 0.000 0.329 181 C C 1.665 176.592 174.990 -0.106 0.000 1.275 181 C CA -0.461 58.492 59.018 -0.109 0.000 1.726 181 C CB 0.866 28.554 27.740 -0.087 0.000 2.291 181 C HN 0.497 nan 8.230 nan 0.000 0.514 182 E N 3.544 123.631 120.200 -0.189 0.000 2.502 182 E HA -0.053 4.296 4.350 -0.001 0.000 0.194 182 E C 0.501 177.176 176.600 0.125 0.000 1.062 182 E CA 0.775 57.141 56.400 -0.057 0.000 0.867 182 E CB -0.196 29.472 29.700 -0.053 0.000 0.888 182 E HN 0.733 nan 8.360 nan 0.000 0.510 183 F N 1.744 121.688 119.950 -0.011 0.000 2.754 183 F HA 0.383 4.909 4.527 -0.001 0.000 0.297 183 F C 1.373 177.170 175.800 -0.005 0.000 1.122 183 F CA -1.114 56.877 58.000 -0.016 0.000 1.400 183 F CB -0.816 38.191 39.000 0.011 0.000 1.117 183 F HN -0.074 nan 8.300 nan 0.000 0.587 184 A N -0.369 122.537 122.820 0.143 0.000 2.567 184 A HA 0.045 4.364 4.320 -0.001 0.000 0.240 184 A C 1.094 178.713 177.584 0.057 0.000 1.053 184 A CA 0.097 52.161 52.037 0.045 0.000 0.755 184 A CB -0.258 18.721 19.000 -0.034 0.000 0.978 184 A HN 0.496 nan 8.150 nan 0.000 0.507 185 C N 1.564 120.901 119.300 0.061 0.000 2.780 185 C HA 0.414 4.873 4.460 -0.001 0.000 0.267 185 C C 0.385 175.517 174.990 0.236 0.000 1.266 185 C CA 0.586 59.711 59.018 0.179 0.000 1.709 185 C CB -2.255 25.674 27.740 0.314 0.000 1.975 185 C HN 0.850 nan 8.230 nan 0.000 0.582 186 Y N -2.516 117.838 120.300 0.090 0.000 2.764 186 Y HA 0.553 5.103 4.550 -0.001 0.000 0.331 186 Y C -1.143 174.794 175.900 0.062 0.000 1.280 186 Y CA -1.383 56.763 58.100 0.075 0.000 1.065 186 Y CB 0.046 38.542 38.460 0.061 0.000 1.319 186 Y HN -0.207 nan 8.280 nan 0.000 0.453 187 D N 1.514 122.057 120.400 0.238 0.000 2.483 187 D HA 0.143 4.783 4.640 -0.001 0.000 0.220 187 D C 1.169 177.534 176.300 0.107 0.000 1.173 187 D CA 0.660 54.723 54.000 0.106 0.000 0.964 187 D CB 0.904 41.794 40.800 0.150 0.000 1.046 187 D HN 0.801 nan 8.370 nan 0.000 0.517 188 T N 0.930 115.405 114.554 -0.132 0.000 2.684 188 T HA -0.193 4.156 4.350 -0.001 0.000 0.267 188 T C 2.181 176.891 174.700 0.017 0.000 1.036 188 T CA 0.752 62.803 62.100 -0.083 0.000 1.148 188 T CB -0.315 68.422 68.868 -0.217 0.000 0.863 188 T HN 0.373 nan 8.240 nan 0.000 0.436 189 L N 0.498 121.717 121.223 -0.007 0.000 2.093 189 L HA 0.018 4.357 4.340 -0.001 0.000 0.208 189 L C 3.039 179.930 176.870 0.036 0.000 1.085 189 L CA 1.667 56.504 54.840 -0.006 0.000 0.755 189 L CB -0.639 41.401 42.059 -0.031 0.000 0.904 189 L HN 0.292 nan 8.230 nan 0.000 0.435 190 E N 0.809 121.047 120.200 0.064 0.000 2.046 190 E HA -0.196 4.154 4.350 -0.001 0.000 0.190 190 E C 2.002 178.671 176.600 0.115 0.000 0.982 190 E CA 0.877 57.356 56.400 0.133 0.000 0.800 190 E CB -0.254 29.552 29.700 0.176 0.000 0.756 190 E HN 0.184 nan 8.360 nan 0.000 0.449 191 L N 0.576 121.771 121.223 -0.048 0.000 2.013 191 L HA -0.223 4.117 4.340 -0.001 0.000 0.212 191 L C 2.522 179.302 176.870 -0.149 0.000 1.073 191 L CA 2.254 56.861 54.840 -0.389 0.000 0.753 191 L CB -1.251 40.596 42.059 -0.352 0.000 0.890 191 L HN 0.475 nan 8.230 nan 0.000 0.432 192 C N -1.351 117.933 119.300 -0.026 0.000 2.413 192 C HA -0.259 4.201 4.460 -0.001 0.000 0.277 192 C C 2.764 177.762 174.990 0.014 0.000 1.228 192 C CA 1.137 60.151 59.018 -0.007 0.000 1.731 192 C CB -1.221 26.504 27.740 -0.025 0.000 2.042 192 C HN 0.709 nan 8.230 nan 0.000 0.468 193 Y N 1.555 121.821 120.300 -0.057 0.000 2.165 193 Y HA -0.145 4.404 4.550 -0.001 0.000 0.286 193 Y C 2.335 178.225 175.900 -0.018 0.000 1.155 193 Y CA 2.451 60.525 58.100 -0.043 0.000 1.164 193 Y CB -0.744 37.693 38.460 -0.038 0.000 0.978 193 Y HN 0.470 nan 8.280 nan 0.000 0.513 194 D N -0.170 120.229 120.400 -0.003 0.000 2.097 194 D HA -0.178 4.462 4.640 -0.001 0.000 0.197 194 D C 2.241 178.469 176.300 -0.120 0.000 0.984 194 D CA 1.446 55.427 54.000 -0.032 0.000 0.826 194 D CB -0.147 40.779 40.800 0.210 0.000 0.973 194 D HN 0.470 nan 8.370 nan 0.000 0.460 195 L N 0.496 121.684 121.223 -0.059 0.000 2.012 195 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 195 L C 2.753 179.641 176.870 0.031 0.000 1.073 195 L CA 1.512 56.384 54.840 0.052 0.000 0.748 195 L CB -0.853 41.277 42.059 0.119 0.000 0.891 195 L HN 0.072 nan 8.230 nan 0.000 0.431 196 T N -0.469 114.036 114.554 -0.082 0.000 2.720 196 T HA -0.182 4.168 4.350 -0.001 0.000 0.268 196 T C 1.937 176.514 174.700 -0.206 0.000 1.037 196 T CA 1.344 63.364 62.100 -0.133 0.000 1.144 196 T CB -0.083 68.677 68.868 -0.179 0.000 0.864 196 T HN 0.162 nan 8.240 nan 0.000 0.444 197 M N 1.012 120.401 119.600 -0.352 0.000 2.236 197 M HA 0.024 4.504 4.480 -0.001 0.000 0.266 197 M C 2.556 178.714 176.300 -0.237 0.000 1.070 197 M CA 1.207 56.312 55.300 -0.324 0.000 1.137 197 M CB -1.745 30.574 32.600 -0.467 0.000 1.378 197 M HN 0.199 nan 8.290 nan 0.000 0.426 198 T N -0.164 114.208 114.554 -0.302 0.000 2.759 198 T HA -0.159 4.190 4.350 -0.001 0.000 0.269 198 T C 0.870 175.292 174.700 -0.463 0.000 1.042 198 T CA 1.358 63.176 62.100 -0.469 0.000 1.140 198 T CB -0.309 68.079 68.868 -0.800 0.000 0.864 198 T HN 0.417 nan 8.240 nan 0.000 0.455 199 Y N 0.843 121.127 120.300 -0.027 0.000 2.734 199 Y HA 0.301 4.850 4.550 -0.001 0.000 0.278 199 Y C 1.930 177.742 175.900 -0.146 0.000 1.108 199 Y CA -0.863 57.216 58.100 -0.035 0.000 1.211 199 Y CB 0.204 38.702 38.460 0.064 0.000 1.182 199 Y HN -0.019 nan 8.280 nan 0.000 0.547 200 Q N 0.719 120.495 119.800 -0.041 0.000 2.152 200 Q HA -0.255 4.084 4.340 -0.001 0.000 0.206 200 Q C 1.399 177.330 176.000 -0.115 0.000 0.985 200 Q CA 2.121 57.861 55.803 -0.106 0.000 0.863 200 Q CB -0.056 28.693 28.738 0.018 0.000 0.904 200 Q HN 0.641 nan 8.270 nan 0.000 0.422 201 D N 0.125 120.495 120.400 -0.050 0.000 2.123 201 D HA -0.140 4.500 4.640 -0.001 0.000 0.200 201 D C 1.445 177.607 176.300 -0.230 0.000 0.976 201 D CA 1.038 54.994 54.000 -0.075 0.000 0.831 201 D CB 0.198 40.975 40.800 -0.038 0.000 0.974 201 D HN 0.099 nan 8.370 nan 0.000 0.469 202 E N -0.144 119.878 120.200 -0.297 0.000 2.160 202 E HA -0.124 4.226 4.350 -0.001 0.000 0.195 202 E C 1.945 178.151 176.600 -0.655 0.000 0.991 202 E CA 0.531 56.542 56.400 -0.647 0.000 0.810 202 E CB -0.202 29.055 29.700 -0.739 0.000 0.742 202 E HN 0.405 nan 8.360 nan 0.000 0.466 203 L N -0.340 120.601 121.223 -0.471 0.000 2.102 203 L HA -0.073 4.266 4.340 -0.001 0.000 0.202 203 L C 1.912 178.467 176.870 -0.526 0.000 1.076 203 L CA 1.180 55.727 54.840 -0.489 0.000 0.761 203 L CB -0.023 41.730 42.059 -0.510 0.000 0.921 203 L HN 0.211 nan 8.230 nan 0.000 0.444 204 H N 0.210 119.030 119.070 -0.416 0.000 2.529 204 H HA 0.157 4.712 4.556 -0.001 0.000 0.277 204 H C 0.293 175.409 175.328 -0.354 0.000 0.999 204 H CA 0.564 56.270 56.048 -0.570 0.000 1.256 204 H CB 0.227 29.458 29.762 -0.885 0.000 1.402 204 H HN 0.293 nan 8.280 nan 0.000 0.566 205 R N 1.063 121.437 120.500 -0.210 0.000 2.513 205 R HA 0.249 4.589 4.340 -0.001 0.000 0.283 205 R C -2.804 173.323 176.300 -0.289 0.000 1.535 205 R CA -1.833 54.162 56.100 -0.174 0.000 1.315 205 R CB 1.558 31.786 30.300 -0.121 0.000 1.163 205 R HN 0.006 nan 8.270 nan 0.000 0.573 206 P HA -0.004 nan 4.420 nan 0.000 0.261 206 P C 0.128 177.252 177.300 -0.294 0.000 1.183 206 P CA 0.403 63.327 63.100 -0.293 0.000 0.761 206 P CB 0.656 32.267 31.700 -0.148 0.000 0.785 207 M N 0.225 119.564 119.600 -0.435 0.000 2.215 207 M HA 0.169 4.648 4.480 -0.001 0.000 0.391 207 M C -0.835 175.355 176.300 -0.184 0.000 0.914 207 M CA 0.200 55.304 55.300 -0.327 0.000 1.035 207 M CB 0.263 32.612 32.600 -0.418 0.000 1.944 207 M HN 0.329 nan 8.290 nan 0.000 0.656 208 W N 1.459 122.595 121.300 -0.274 0.000 2.594 208 W HA 0.437 5.097 4.660 -0.001 0.000 0.365 208 W C -1.695 174.540 176.519 -0.475 0.000 1.196 208 W CA -1.690 55.355 57.345 -0.499 0.000 1.258 208 W CB -0.586 28.509 29.460 -0.609 0.000 1.405 208 W HN -0.175 nan 8.180 nan 0.000 0.640 209 P HA -0.141 nan 4.420 nan 0.000 0.220 209 P C -0.165 177.071 177.300 -0.107 0.000 1.148 209 P CA 1.999 64.888 63.100 -0.351 0.000 0.803 209 P CB 0.503 31.849 31.700 -0.590 0.000 0.782 210 Y N -1.414 118.842 120.300 -0.073 0.000 2.953 210 Y HA 0.262 4.811 4.550 -0.001 0.000 0.321 210 Y C -0.784 175.363 175.900 0.413 0.000 1.514 210 Y CA -2.278 55.916 58.100 0.157 0.000 1.091 210 Y CB 0.444 39.030 38.460 0.209 0.000 1.700 210 Y HN -0.348 nan 8.280 nan 0.000 0.436 211 K N 1.538 122.101 120.400 0.272 0.000 2.219 211 K HA 0.475 4.795 4.320 -0.001 0.000 0.258 211 K C -1.630 175.141 176.600 0.284 0.000 1.008 211 K CA -0.058 56.335 56.287 0.177 0.000 0.928 211 K CB 1.158 33.579 32.500 -0.131 0.000 0.983 211 K HN 0.447 nan 8.250 nan 0.000 0.484 212 F N 0.663 120.685 119.950 0.121 0.000 2.573 212 F HA 0.401 4.928 4.527 -0.001 0.000 0.316 212 F C -1.294 174.515 175.800 0.015 0.000 1.148 212 F CA -0.723 57.264 58.000 -0.022 0.000 0.940 212 F CB 2.180 41.148 39.000 -0.053 0.000 1.214 212 F HN 0.519 nan 8.300 nan 0.000 0.448 213 K N 6.862 127.113 120.400 -0.249 0.000 2.324 213 K HA 0.684 5.004 4.320 -0.001 0.000 0.253 213 K C -1.347 175.213 176.600 -0.066 0.000 0.932 213 K CA -0.676 55.563 56.287 -0.080 0.000 0.799 213 K CB 2.542 34.959 32.500 -0.137 0.000 1.154 213 K HN 0.533 nan 8.250 nan 0.000 0.425 214 I N 2.538 123.168 120.570 0.101 0.000 2.509 214 I HA 0.403 4.573 4.170 -0.001 0.000 0.293 214 I C -0.665 175.509 176.117 0.096 0.000 1.020 214 I CA -0.843 60.558 61.300 0.168 0.000 1.088 214 I CB 1.944 40.106 38.000 0.269 0.000 1.267 214 I HN 0.369 nan 8.210 nan 0.000 0.430 215 K N 4.410 124.859 120.400 0.081 0.000 2.469 215 K HA 0.638 4.958 4.320 -0.001 0.000 0.254 215 K C -1.695 174.948 176.600 0.073 0.000 0.939 215 K CA -0.601 55.720 56.287 0.056 0.000 0.812 215 K CB 2.558 35.079 32.500 0.035 0.000 1.301 215 K HN 0.535 nan 8.250 nan 0.000 0.433 216 C N 2.358 121.703 119.300 0.076 0.000 2.293 216 C HA 0.706 5.166 4.460 -0.001 0.000 0.323 216 C C 0.009 175.055 174.990 0.094 0.000 1.240 216 C CA -0.842 58.259 59.018 0.138 0.000 1.497 216 C CB 0.096 27.935 27.740 0.164 0.000 2.171 216 C HN 0.801 nan 8.230 nan 0.000 0.465 217 A N 2.136 125.022 122.820 0.110 0.000 2.324 217 A HA 0.705 5.024 4.320 -0.001 0.000 0.330 217 A C 1.086 178.648 177.584 -0.036 0.000 1.165 217 A CA 0.036 52.099 52.037 0.043 0.000 0.813 217 A CB 0.757 19.795 19.000 0.064 0.000 1.197 217 A HN 1.075 nan 8.150 nan 0.000 0.484 218 G N -0.138 108.593 108.800 -0.115 0.000 2.511 218 G HA2 0.267 4.226 3.960 -0.001 0.000 0.217 218 G HA3 0.267 4.226 3.960 -0.001 0.000 0.217 218 G C 0.656 175.542 174.900 -0.024 0.000 1.133 218 G CA 1.292 46.238 45.100 -0.256 0.000 0.792 218 G HN 1.769 nan 8.290 nan 0.000 0.539 219 C N -4.571 114.781 119.300 0.087 0.000 3.284 219 C HA 0.610 5.070 4.460 -0.001 0.000 0.348 219 C C -2.427 172.647 174.990 0.141 0.000 1.448 219 C CA -1.272 57.852 59.018 0.176 0.000 1.223 219 C CB 1.305 29.188 27.740 0.237 0.000 1.588 219 C HN -0.024 nan 8.230 nan 0.000 0.451 220 P HA -0.002 nan 4.420 nan 0.000 0.228 220 P C 1.100 178.449 177.300 0.082 0.000 1.151 220 P CA 1.255 64.403 63.100 0.080 0.000 0.770 220 P CB -0.084 31.644 31.700 0.046 0.000 0.786 221 N N -0.138 118.630 118.700 0.114 0.000 2.272 221 N HA -0.149 4.591 4.740 -0.001 0.000 0.185 221 N C 0.277 175.840 175.510 0.090 0.000 1.014 221 N CA 1.148 54.265 53.050 0.113 0.000 0.870 221 N CB -0.915 37.670 38.487 0.162 0.000 0.975 221 N HN 0.094 nan 8.380 nan 0.000 0.433 222 D N -0.976 119.475 120.400 0.085 0.000 2.812 222 D HA -0.165 4.475 4.640 -0.001 0.000 0.237 222 D C -0.096 176.248 176.300 0.072 0.000 1.162 222 D CA 0.139 54.180 54.000 0.067 0.000 0.740 222 D CB -1.380 39.447 40.800 0.046 0.000 1.000 222 D HN 0.274 nan 8.370 nan 0.000 0.416 223 C N 0.299 119.650 119.300 0.085 0.000 2.573 223 C HA 0.102 4.561 4.460 -0.001 0.000 0.273 223 C C 2.230 177.284 174.990 0.107 0.000 1.346 223 C CA 0.351 59.423 59.018 0.091 0.000 1.702 223 C CB -1.175 26.623 27.740 0.097 0.000 1.751 223 C HN 0.558 nan 8.230 nan 0.000 0.583 224 V N -2.656 117.321 119.914 0.105 0.000 3.483 224 V HA 0.558 4.678 4.120 -0.001 0.000 0.301 224 V C 1.292 177.439 176.094 0.089 0.000 1.389 224 V CA 0.492 62.873 62.300 0.135 0.000 1.101 224 V CB -1.186 30.725 31.823 0.147 0.000 0.971 224 V HN 0.460 nan 8.190 nan 0.000 0.434 225 A N 1.446 124.302 122.820 0.060 0.000 2.791 225 A HA -0.241 4.079 4.320 -0.001 0.000 0.292 225 A C 1.894 179.487 177.584 0.016 0.000 1.487 225 A CA 1.168 53.225 52.037 0.033 0.000 0.760 225 A CB -2.154 16.863 19.000 0.028 0.000 1.031 225 A HN 1.603 nan 8.150 nan 0.000 0.503 226 S N 0.729 116.438 115.700 0.015 0.000 2.359 226 S HA -0.283 4.186 4.470 -0.001 0.000 0.224 226 S C 1.761 176.332 174.600 -0.048 0.000 1.035 226 S CA 1.530 59.723 58.200 -0.011 0.000 1.018 226 S CB -0.522 62.677 63.200 -0.002 0.000 0.876 226 S HN 1.286 nan 8.310 nan 0.000 0.448 227 K N 1.300 121.675 120.400 -0.042 0.000 2.442 227 K HA 0.248 4.568 4.320 -0.001 0.000 0.198 227 K C 1.784 178.350 176.600 -0.057 0.000 1.042 227 K CA 1.007 57.258 56.287 -0.061 0.000 0.958 227 K CB -0.268 32.209 32.500 -0.038 0.000 0.766 227 K HN 0.472 nan 8.250 nan 0.000 0.474 228 A N 2.074 124.867 122.820 -0.045 0.000 2.192 228 A HA 0.082 4.402 4.320 -0.001 0.000 0.208 228 A C 1.444 178.990 177.584 -0.064 0.000 1.220 228 A CA -0.253 51.759 52.037 -0.043 0.000 0.900 228 A CB 0.167 19.153 19.000 -0.024 0.000 0.937 228 A HN 0.403 nan 8.150 nan 0.000 0.487 229 R N 0.060 120.522 120.500 -0.063 0.000 2.637 229 R HA 0.293 4.632 4.340 -0.001 0.000 0.446 229 R C -0.562 175.684 176.300 -0.090 0.000 1.024 229 R CA 0.518 56.575 56.100 -0.072 0.000 1.080 229 R CB -0.140 30.136 30.300 -0.040 0.000 1.421 229 R HN 0.311 nan 8.270 nan 0.000 0.593 230 S N -1.064 114.562 115.700 -0.125 0.000 2.564 230 S HA 0.304 4.774 4.470 -0.001 0.000 0.274 230 S C -0.419 174.014 174.600 -0.278 0.000 1.124 230 S CA -0.734 57.361 58.200 -0.175 0.000 0.869 230 S CB 2.207 65.349 63.200 -0.097 0.000 1.105 230 S HN 0.066 nan 8.310 nan 0.000 0.472 231 D N 0.124 120.253 120.400 -0.452 0.000 2.224 231 D HA 0.134 4.773 4.640 -0.001 0.000 0.205 231 D C -0.329 175.693 176.300 -0.464 0.000 0.965 231 D CA 1.215 54.829 54.000 -0.643 0.000 0.852 231 D CB 0.012 40.057 40.800 -1.258 0.000 0.947 231 D HN 0.465 nan 8.370 nan 0.000 0.494 232 F N 0.428 120.085 119.950 -0.489 0.000 2.771 232 F HA 0.525 5.052 4.527 -0.001 0.000 0.365 232 F C -1.257 174.447 175.800 -0.159 0.000 1.169 232 F CA -1.019 56.827 58.000 -0.256 0.000 1.093 232 F CB 1.022 39.986 39.000 -0.058 0.000 1.363 232 F HN -0.225 nan 8.300 nan 0.000 0.496 233 A N 7.200 129.828 122.820 -0.321 0.000 2.253 233 A HA 0.668 4.987 4.320 -0.001 0.000 0.316 233 A C -0.602 176.828 177.584 -0.256 0.000 1.327 233 A CA -0.478 51.440 52.037 -0.198 0.000 0.917 233 A CB 0.073 18.968 19.000 -0.174 0.000 1.162 233 A HN 0.674 nan 8.150 nan 0.000 0.535 234 I N 3.965 124.464 120.570 -0.118 0.000 2.291 234 I HA 0.291 4.461 4.170 -0.001 0.000 0.290 234 I C -0.605 175.542 176.117 0.049 0.000 1.050 234 I CA 0.151 61.385 61.300 -0.110 0.000 1.245 234 I CB 0.617 38.592 38.000 -0.041 0.000 1.405 234 I HN 0.492 nan 8.210 nan 0.000 0.478 235 I N 5.451 126.032 120.570 0.019 0.000 2.382 235 I HA 0.342 4.512 4.170 -0.001 0.000 0.286 235 I C 0.948 177.174 176.117 0.180 0.000 1.002 235 I CA -0.525 60.837 61.300 0.104 0.000 1.135 235 I CB 1.721 39.733 38.000 0.018 0.000 1.288 235 I HN 0.583 nan 8.210 nan 0.000 0.448 236 G N 3.655 112.651 108.800 0.327 0.000 2.474 236 G HA2 0.327 4.286 3.960 -0.001 0.000 0.233 236 G HA3 0.327 4.286 3.960 -0.001 0.000 0.233 236 G C -0.177 174.868 174.900 0.241 0.000 1.278 236 G CA 0.368 45.683 45.100 0.358 0.000 0.861 236 G HN 0.568 nan 8.290 nan 0.000 0.567 237 T N 0.687 115.406 114.554 0.275 0.000 2.665 237 T HA 0.668 5.017 4.350 -0.001 0.000 0.303 237 T C -1.876 173.105 174.700 0.468 0.000 1.334 237 T CA -0.363 61.873 62.100 0.227 0.000 1.011 237 T CB 0.734 69.611 68.868 0.015 0.000 1.573 237 T HN 1.163 nan 8.240 nan 0.000 0.492 238 W N 0.284 121.711 121.300 0.211 0.000 3.075 238 W HA 0.776 5.436 4.660 -0.001 0.000 0.334 238 W C -0.251 176.311 176.519 0.072 0.000 1.243 238 W CA -0.866 56.591 57.345 0.187 0.000 1.170 238 W CB 0.987 30.509 29.460 0.104 0.000 1.452 238 W HN 0.537 nan 8.180 nan 0.000 0.572 239 K N -0.018 120.476 120.400 0.157 0.000 2.391 239 K HA 0.035 4.355 4.320 -0.001 0.000 0.197 239 K C -0.057 176.569 176.600 0.044 0.000 1.087 239 K CA 0.265 56.489 56.287 -0.104 0.000 1.012 239 K CB 0.396 32.670 32.500 -0.377 0.000 0.925 239 K HN 0.590 nan 8.250 nan 0.000 0.547 240 D N -0.038 120.501 120.400 0.230 0.000 2.570 240 D HA 0.096 4.735 4.640 -0.001 0.000 0.266 240 D C -0.221 176.230 176.300 0.252 0.000 1.182 240 D CA -0.496 53.606 54.000 0.170 0.000 1.088 240 D CB -0.147 40.713 40.800 0.101 0.000 1.186 240 D HN -0.302 nan 8.370 nan 0.000 0.618 241 D N -0.352 120.128 120.400 0.134 0.000 2.389 241 D HA 0.230 4.869 4.640 -0.001 0.000 0.247 241 D C 0.223 176.548 176.300 0.041 0.000 1.128 241 D CA -0.132 53.932 54.000 0.107 0.000 0.884 241 D CB 0.441 41.272 40.800 0.052 0.000 1.194 241 D HN 0.260 nan 8.370 nan 0.000 0.441 242 I N 2.163 122.769 120.570 0.059 0.000 2.752 242 I HA -0.140 4.030 4.170 -0.001 0.000 0.289 242 I C 1.094 177.158 176.117 -0.088 0.000 1.197 242 I CA 0.613 61.855 61.300 -0.097 0.000 1.432 242 I CB 0.273 38.261 38.000 -0.021 0.000 1.359 242 I HN -0.010 nan 8.210 nan 0.000 0.571 243 K N 5.806 126.120 120.400 -0.143 0.000 2.276 243 K HA 0.411 4.731 4.320 -0.001 0.000 0.285 243 K C -0.986 175.577 176.600 -0.061 0.000 1.062 243 K CA -0.439 55.797 56.287 -0.086 0.000 0.918 243 K CB 1.332 33.775 32.500 -0.095 0.000 1.055 243 K HN 0.306 nan 8.250 nan 0.000 0.477 244 V N 3.283 123.182 119.914 -0.026 0.000 2.378 244 V HA 0.035 4.154 4.120 -0.001 0.000 0.288 244 V C -0.365 175.735 176.094 0.010 0.000 1.016 244 V CA -0.832 61.463 62.300 -0.008 0.000 0.840 244 V CB 1.395 33.224 31.823 0.009 0.000 0.994 244 V HN 0.691 nan 8.190 nan 0.000 0.431 245 D N 4.469 124.879 120.400 0.016 0.000 2.422 245 D HA 0.134 4.774 4.640 -0.001 0.000 0.227 245 D C 1.177 177.502 176.300 0.041 0.000 1.190 245 D CA -0.152 53.865 54.000 0.028 0.000 0.905 245 D CB 1.319 42.137 40.800 0.030 0.000 1.034 245 D HN 0.426 nan 8.370 nan 0.000 0.507 246 Q N 2.593 122.424 119.800 0.052 0.000 2.135 246 Q HA -0.185 4.154 4.340 -0.001 0.000 0.204 246 Q C 1.242 177.293 176.000 0.086 0.000 0.981 246 Q CA 1.396 57.249 55.803 0.082 0.000 0.856 246 Q CB 0.127 28.919 28.738 0.092 0.000 0.902 246 Q HN 0.587 nan 8.270 nan 0.000 0.425 247 E N 0.622 120.859 120.200 0.061 0.000 2.072 247 E HA -0.088 4.261 4.350 -0.001 0.000 0.191 247 E C 1.858 178.478 176.600 0.033 0.000 0.985 247 E CA 1.223 57.654 56.400 0.051 0.000 0.801 247 E CB -0.318 29.402 29.700 0.034 0.000 0.750 247 E HN 0.378 nan 8.360 nan 0.000 0.452 248 A N 0.549 123.383 122.820 0.023 0.000 1.930 248 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 248 A C 2.435 180.041 177.584 0.037 0.000 1.175 248 A CA 1.119 53.153 52.037 -0.005 0.000 0.627 248 A CB -0.660 18.355 19.000 0.024 0.000 0.815 248 A HN 0.139 nan 8.150 nan 0.000 0.443 249 V N 0.410 120.356 119.914 0.053 0.000 2.255 249 V HA -0.340 3.779 4.120 -0.001 0.000 0.247 249 V C 2.449 178.460 176.094 -0.137 0.000 1.051 249 V CA 2.509 64.774 62.300 -0.059 0.000 1.018 249 V CB -0.762 30.959 31.823 -0.170 0.000 0.641 249 V HN 0.576 nan 8.190 nan 0.000 0.445 250 K N -0.299 120.108 120.400 0.011 0.000 2.103 250 K HA -0.268 4.052 4.320 -0.001 0.000 0.207 250 K C 2.192 178.822 176.600 0.050 0.000 1.048 250 K CA 1.787 58.142 56.287 0.113 0.000 0.930 250 K CB -0.219 32.384 32.500 0.172 0.000 0.716 250 K HN 0.408 nan 8.250 nan 0.000 0.444 251 E N 0.578 120.779 120.200 0.002 0.000 2.031 251 E HA -0.191 4.158 4.350 -0.001 0.000 0.193 251 E C 1.721 178.307 176.600 -0.024 0.000 0.994 251 E CA 1.576 57.964 56.400 -0.021 0.000 0.800 251 E CB -0.324 29.316 29.700 -0.100 0.000 0.752 251 E HN 0.304 nan 8.360 nan 0.000 0.447 252 Y N 0.284 120.530 120.300 -0.091 0.000 2.165 252 Y HA -0.143 4.406 4.550 -0.001 0.000 0.286 252 Y C 2.330 177.912 175.900 -0.530 0.000 1.155 252 Y CA 1.349 59.248 58.100 -0.335 0.000 1.164 252 Y CB -0.907 37.319 38.460 -0.389 0.000 0.978 252 Y HN 0.175 nan 8.280 nan 0.000 0.513 253 A N -0.380 122.319 122.820 -0.203 0.000 2.131 253 A HA -0.211 4.109 4.320 -0.001 0.000 0.220 253 A C 2.365 179.946 177.584 -0.004 0.000 1.158 253 A CA 1.810 53.763 52.037 -0.139 0.000 0.665 253 A CB -1.010 18.040 19.000 0.084 0.000 0.795 253 A HN 0.520 nan 8.150 nan 0.000 0.460 254 S N -1.157 114.568 115.700 0.042 0.000 2.453 254 S HA -0.093 4.377 4.470 -0.001 0.000 0.231 254 S C 1.617 176.341 174.600 0.208 0.000 1.005 254 S CA 0.952 59.235 58.200 0.138 0.000 0.949 254 S CB -0.510 62.792 63.200 0.169 0.000 0.774 254 S HN 1.010 nan 8.310 nan 0.000 0.510 255 W N -0.247 121.085 121.300 0.054 0.000 3.728 255 W HA 0.493 5.153 4.660 -0.001 0.000 0.210 255 W C 0.374 176.927 176.519 0.056 0.000 1.105 255 W CA -0.594 56.781 57.345 0.050 0.000 1.561 255 W CB -0.062 29.421 29.460 0.039 0.000 0.718 255 W HN 0.155 nan 8.180 nan 0.000 0.847 256 M N 3.689 122.752 119.600 -0.896 0.000 2.216 256 M HA 0.164 4.643 4.480 -0.001 0.000 0.356 256 M C -0.335 175.741 176.300 -0.374 0.000 1.205 256 M CA 0.107 54.885 55.300 -0.870 0.000 1.122 256 M CB 0.960 32.720 32.600 -1.400 0.000 1.571 256 M HN -0.225 nan 8.290 nan 0.000 0.464 257 D N 5.078 125.354 120.400 -0.206 0.000 2.498 257 D HA 0.131 4.770 4.640 -0.001 0.000 0.229 257 D C 0.931 177.157 176.300 -0.123 0.000 1.188 257 D CA 0.206 54.149 54.000 -0.094 0.000 1.028 257 D CB -0.180 40.605 40.800 -0.026 0.000 1.087 257 D HN 0.656 nan 8.370 nan 0.000 0.510 258 I N 1.724 122.196 120.570 -0.163 0.000 2.252 258 I HA -0.227 3.943 4.170 -0.001 0.000 0.245 258 I C 2.179 178.260 176.117 -0.060 0.000 1.102 258 I CA 0.662 61.828 61.300 -0.223 0.000 1.385 258 I CB 0.083 37.791 38.000 -0.486 0.000 1.064 258 I HN 0.306 nan 8.210 nan 0.000 0.414 259 E N 1.568 121.802 120.200 0.058 0.000 2.070 259 E HA -0.258 4.091 4.350 -0.001 0.000 0.197 259 E C 1.825 178.451 176.600 0.044 0.000 1.004 259 E CA 1.872 58.326 56.400 0.091 0.000 0.805 259 E CB -0.115 29.652 29.700 0.112 0.000 0.744 259 E HN 0.381 nan 8.360 nan 0.000 0.451 260 N N -0.224 118.491 118.700 0.024 0.000 2.368 260 N HA -0.030 4.709 4.740 -0.001 0.000 0.176 260 N C 1.035 176.560 175.510 0.024 0.000 1.021 260 N CA 0.969 54.032 53.050 0.022 0.000 0.888 260 N CB 0.108 38.608 38.487 0.021 0.000 0.995 260 N HN 0.362 nan 8.380 nan 0.000 0.437 261 E N -0.087 120.120 120.200 0.012 0.000 2.472 261 E HA 0.105 4.454 4.350 -0.001 0.000 0.196 261 E C 0.940 177.615 176.600 0.124 0.000 1.033 261 E CA 0.074 56.502 56.400 0.046 0.000 0.886 261 E CB 0.929 30.625 29.700 -0.008 0.000 0.944 261 E HN 0.046 nan 8.360 nan 0.000 0.492 262 V N -0.865 119.080 119.914 0.051 0.000 3.658 262 V HA -0.068 4.051 4.120 -0.001 0.000 0.197 262 V C 1.872 178.008 176.094 0.071 0.000 1.295 262 V CA 0.076 62.402 62.300 0.044 0.000 1.298 262 V CB 0.059 31.797 31.823 -0.141 0.000 1.347 262 V HN -0.025 nan 8.190 nan 0.000 0.548 263 V N 0.738 120.675 119.914 0.038 0.000 2.255 263 V HA -0.272 3.848 4.120 -0.001 0.000 0.247 263 V C 2.344 178.467 176.094 0.049 0.000 1.051 263 V CA 2.367 64.701 62.300 0.056 0.000 1.018 263 V CB -0.737 31.135 31.823 0.081 0.000 0.641 263 V HN 0.474 nan 8.190 nan 0.000 0.445 264 K N -0.531 119.893 120.400 0.040 0.000 2.365 264 K HA 0.044 4.363 4.320 -0.001 0.000 0.199 264 K C 1.796 178.398 176.600 0.002 0.000 1.045 264 K CA 0.851 57.151 56.287 0.021 0.000 0.962 264 K CB -0.063 32.447 32.500 0.017 0.000 0.759 264 K HN 0.423 nan 8.250 nan 0.000 0.469 265 L N 0.192 121.418 121.223 0.005 0.000 2.554 265 L HA 0.073 4.413 4.340 -0.001 0.000 0.225 265 L C 1.123 177.952 176.870 -0.068 0.000 1.104 265 L CA -0.493 54.300 54.840 -0.078 0.000 0.866 265 L CB 0.201 42.135 42.059 -0.209 0.000 1.047 265 L HN 0.133 nan 8.230 nan 0.000 0.468 266 C N 3.279 122.595 119.300 0.027 0.000 2.590 266 C HA 0.045 4.504 4.460 -0.001 0.000 0.411 266 C C 0.003 174.992 174.990 -0.001 0.000 1.420 266 C CA -1.170 57.870 59.018 0.036 0.000 1.643 266 C CB 0.303 28.073 27.740 0.050 0.000 2.528 266 C HN 0.230 nan 8.230 nan 0.000 0.606 267 P HA -0.050 nan 4.420 nan 0.000 0.222 267 P C 0.980 178.274 177.300 -0.009 0.000 1.147 267 P CA 2.065 65.155 63.100 -0.018 0.000 0.790 267 P CB -0.153 31.535 31.700 -0.020 0.000 0.780 268 T N -6.167 108.387 114.554 -0.000 0.000 3.084 268 T HA 0.449 4.798 4.350 -0.001 0.000 0.270 268 T C 1.260 175.964 174.700 0.007 0.000 1.008 268 T CA 0.255 62.355 62.100 0.000 0.000 0.900 268 T CB -0.503 68.365 68.868 -0.001 0.000 1.084 268 T HN 0.190 nan 8.240 nan 0.000 0.538 269 G N 1.251 110.058 108.800 0.012 0.000 2.249 269 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.273 269 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.273 269 G C 0.942 175.856 174.900 0.024 0.000 1.036 269 G CA 0.068 45.179 45.100 0.018 0.000 0.824 269 G HN 1.070 nan 8.290 nan 0.000 0.504 270 A N -0.957 121.880 122.820 0.028 0.000 2.123 270 A HA 0.565 4.885 4.320 -0.001 0.000 0.214 270 A C 1.200 178.808 177.584 0.041 0.000 1.152 270 A CA 1.252 53.308 52.037 0.032 0.000 0.728 270 A CB 0.251 19.272 19.000 0.034 0.000 0.814 270 A HN 1.376 nan 8.150 nan 0.000 0.464 271 I N 0.036 120.634 120.570 0.046 0.000 2.433 271 I HA 0.457 4.627 4.170 -0.001 0.000 0.292 271 I C -1.129 175.031 176.117 0.072 0.000 1.001 271 I CA -0.747 60.586 61.300 0.055 0.000 1.119 271 I CB 1.476 39.501 38.000 0.042 0.000 1.289 271 I HN 0.046 nan 8.210 nan 0.000 0.438 272 K N 7.472 127.930 120.400 0.095 0.000 2.385 272 K HA 0.467 4.786 4.320 -0.001 0.000 0.248 272 K C -1.779 174.955 176.600 0.224 0.000 0.955 272 K CA -0.755 55.604 56.287 0.120 0.000 0.816 272 K CB 2.595 35.137 32.500 0.069 0.000 1.250 272 K HN 0.640 nan 8.250 nan 0.000 0.434 273 W N 4.114 125.406 121.300 -0.013 0.000 3.132 273 W HA 0.126 4.786 4.660 0.000 0.000 0.337 273 W C -1.220 175.291 176.519 -0.013 0.000 1.082 273 W CA -0.569 56.767 57.345 -0.016 0.000 1.242 273 W CB 1.510 30.954 29.460 -0.027 0.000 1.354 273 W HN 0.821 nan 8.180 nan 0.000 0.461 274 D N 2.671 122.646 120.400 -0.708 0.000 2.479 274 D HA 0.261 4.901 4.640 -0.001 0.000 0.218 274 D C 1.368 177.152 176.300 -0.859 0.000 1.177 274 D CA 0.314 53.956 54.000 -0.598 0.000 0.830 274 D CB 0.388 40.997 40.800 -0.320 0.000 1.014 274 D HN 0.753 nan 8.370 nan 0.000 0.503 275 G N 0.789 108.532 108.800 -1.762 0.000 2.258 275 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.233 275 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.233 275 G C 1.159 175.508 174.900 -0.919 0.000 1.006 275 G CA 0.430 44.831 45.100 -1.165 0.000 0.620 275 G HN 0.437 nan 8.290 nan 0.000 0.511 276 K N -0.317 119.565 120.400 -0.863 0.000 2.462 276 K HA 0.312 4.632 4.320 -0.001 0.000 0.201 276 K C 0.460 176.963 176.600 -0.163 0.000 1.268 276 K CA 0.199 56.276 56.287 -0.350 0.000 0.933 276 K CB 0.935 33.324 32.500 -0.184 0.000 1.162 276 K HN 0.305 nan 8.250 nan 0.000 0.527 277 E N 1.177 121.232 120.200 -0.242 0.000 2.275 277 E HA 0.207 4.556 4.350 -0.001 0.000 0.270 277 E C -1.789 174.991 176.600 0.300 0.000 0.882 277 E CA -0.684 55.781 56.400 0.108 0.000 0.758 277 E CB 2.208 31.926 29.700 0.031 0.000 1.195 277 E HN -0.099 nan 8.360 nan 0.000 0.419 278 L N 2.715 124.223 121.223 0.474 0.000 2.305 278 L HA 0.331 4.670 4.340 -0.001 0.000 0.281 278 L C -0.690 176.290 176.870 0.183 0.000 1.085 278 L CA 0.527 55.597 54.840 0.384 0.000 0.813 278 L CB 1.263 43.451 42.059 0.215 0.000 1.157 278 L HN 0.388 nan 8.230 nan 0.000 0.436 279 T N 6.450 121.091 114.554 0.145 0.000 2.841 279 T HA 0.567 4.916 4.350 -0.001 0.000 0.285 279 T C -0.357 174.385 174.700 0.071 0.000 0.991 279 T CA -0.217 61.935 62.100 0.086 0.000 0.966 279 T CB 0.845 69.751 68.868 0.064 0.000 0.962 279 T HN 0.366 nan 8.240 nan 0.000 0.438 280 I N 2.771 123.375 120.570 0.056 0.000 2.355 280 I HA 0.261 4.430 4.170 -0.001 0.000 0.288 280 I C -0.164 175.981 176.117 0.048 0.000 0.999 280 I CA -0.819 60.512 61.300 0.052 0.000 1.163 280 I CB 1.496 39.527 38.000 0.052 0.000 1.316 280 I HN 0.509 nan 8.210 nan 0.000 0.454 281 D N 6.548 126.973 120.400 0.042 0.000 2.402 281 D HA 0.068 4.707 4.640 -0.001 0.000 0.235 281 D C 0.775 177.098 176.300 0.039 0.000 1.226 281 D CA 0.147 54.168 54.000 0.035 0.000 0.918 281 D CB 0.515 41.331 40.800 0.026 0.000 1.043 281 D HN 0.438 nan 8.370 nan 0.000 0.506 282 N N 2.873 121.602 118.700 0.047 0.000 2.453 282 N HA -0.070 4.669 4.740 -0.001 0.000 0.183 282 N C 1.207 176.735 175.510 0.030 0.000 1.041 282 N CA 0.357 53.442 53.050 0.060 0.000 0.900 282 N CB 0.322 38.861 38.487 0.088 0.000 0.961 282 N HN 0.418 nan 8.380 nan 0.000 0.443 283 R N 0.706 121.216 120.500 0.016 0.000 2.280 283 R HA 0.034 4.373 4.340 -0.001 0.000 0.207 283 R C 1.074 177.370 176.300 -0.006 0.000 1.043 283 R CA 0.623 56.723 56.100 -0.001 0.000 1.006 283 R CB 0.220 30.519 30.300 -0.002 0.000 0.885 283 R HN 0.211 nan 8.270 nan 0.000 0.467 284 E N -0.133 120.069 120.200 0.003 0.000 2.389 284 E HA -0.008 4.341 4.350 -0.001 0.000 0.199 284 E C 0.518 177.117 176.600 -0.001 0.000 0.978 284 E CA 0.002 56.402 56.400 0.000 0.000 0.912 284 E CB 0.058 29.763 29.700 0.007 0.000 0.907 284 E HN 0.112 nan 8.360 nan 0.000 0.494 285 C N 1.922 121.228 119.300 0.010 0.000 2.657 285 C HA 0.104 4.563 4.460 -0.001 0.000 0.420 285 C C 1.745 176.711 174.990 -0.040 0.000 1.323 285 C CA 0.039 59.064 59.018 0.012 0.000 1.894 285 C CB -0.116 27.662 27.740 0.063 0.000 2.681 285 C HN 0.242 nan 8.230 nan 0.000 0.613 286 V N 2.528 122.410 119.914 -0.054 0.000 3.252 286 V HA 0.474 4.593 4.120 -0.001 0.000 0.320 286 V C 0.746 176.752 176.094 -0.147 0.000 1.459 286 V CA 0.055 62.298 62.300 -0.096 0.000 1.095 286 V CB -1.127 30.660 31.823 -0.059 0.000 0.997 286 V HN 1.054 nan 8.190 nan 0.000 0.469 287 R N -0.269 120.144 120.500 -0.145 0.000 3.531 287 R HA -0.213 4.127 4.340 -0.001 0.000 0.280 287 R C 1.325 177.563 176.300 -0.103 0.000 1.130 287 R CA 0.756 56.699 56.100 -0.262 0.000 0.757 287 R CB -2.724 27.036 30.300 -0.900 0.000 1.218 287 R HN 0.936 nan 8.270 nan 0.000 0.454 288 C N -1.510 117.788 119.300 -0.004 0.000 2.437 288 C HA 0.082 4.541 4.460 -0.001 0.000 0.283 288 C C 1.756 176.789 174.990 0.072 0.000 1.424 288 C CA 0.612 59.645 59.018 0.026 0.000 1.782 288 C CB 0.022 27.780 27.740 0.030 0.000 1.833 288 C HN 0.729 nan 8.230 nan 0.000 0.532 289 M N -0.981 118.684 119.600 0.109 0.000 2.983 289 M HA -0.221 4.259 4.480 -0.001 0.000 0.203 289 M C 0.994 177.289 176.300 -0.007 0.000 0.601 289 M CA 1.768 57.102 55.300 0.056 0.000 0.778 289 M CB -2.563 30.052 32.600 0.026 0.000 2.782 289 M HN 0.751 nan 8.290 nan 0.000 0.290 290 H N 0.954 120.006 119.070 -0.031 0.000 2.265 290 H HA -0.183 4.372 4.556 -0.001 0.000 0.293 290 H C 2.226 177.505 175.328 -0.082 0.000 1.089 290 H CA 3.736 59.758 56.048 -0.044 0.000 1.244 290 H CB -0.297 29.448 29.762 -0.029 0.000 1.355 290 H HN 0.763 nan 8.280 nan 0.000 0.485 291 C N -0.303 118.876 119.300 -0.202 0.000 2.413 291 C HA -0.079 4.381 4.460 -0.001 0.000 0.276 291 C C 2.798 177.602 174.990 -0.310 0.000 1.248 291 C CA 0.839 59.686 59.018 -0.284 0.000 1.742 291 C CB -1.424 26.232 27.740 -0.139 0.000 2.017 291 C HN 0.605 nan 8.230 nan 0.000 0.481 292 I N 2.257 122.662 120.570 -0.275 0.000 2.179 292 I HA -0.169 4.000 4.170 -0.001 0.000 0.242 292 I C 2.471 178.370 176.117 -0.364 0.000 1.088 292 I CA 1.698 62.779 61.300 -0.364 0.000 1.357 292 I CB -0.627 37.057 38.000 -0.527 0.000 1.051 292 I HN 0.369 nan 8.210 nan 0.000 0.409 293 N N 0.853 119.353 118.700 -0.333 0.000 2.149 293 N HA -0.170 4.569 4.740 -0.001 0.000 0.188 293 N C 1.760 177.225 175.510 -0.075 0.000 1.019 293 N CA 1.136 54.133 53.050 -0.088 0.000 0.857 293 N CB -0.233 38.245 38.487 -0.016 0.000 0.997 293 N HN 0.283 nan 8.380 nan 0.000 0.426 294 K N 0.174 120.405 120.400 -0.282 0.000 2.155 294 K HA 0.130 4.449 4.320 -0.001 0.000 0.203 294 K C 0.705 177.053 176.600 -0.419 0.000 1.052 294 K CA 0.578 56.661 56.287 -0.340 0.000 0.948 294 K CB 0.180 32.367 32.500 -0.522 0.000 0.728 294 K HN 0.248 nan 8.250 nan 0.000 0.448 295 M N 1.168 120.508 119.600 -0.435 0.000 3.287 295 M HA 0.119 4.599 4.480 -0.001 0.000 0.336 295 M C -2.035 174.182 176.300 -0.137 0.000 1.573 295 M CA -1.091 53.796 55.300 -0.688 0.000 0.609 295 M CB 1.839 33.957 32.600 -0.804 0.000 1.421 295 M HN -0.212 nan 8.290 nan 0.000 0.476 296 P HA -0.075 nan 4.420 nan 0.000 0.226 296 P C 0.544 177.991 177.300 0.245 0.000 1.153 296 P CA 1.073 64.328 63.100 0.257 0.000 0.777 296 P CB 0.122 32.037 31.700 0.359 0.000 0.794 297 K N -0.650 119.949 120.400 0.333 0.000 2.400 297 K HA 0.200 4.520 4.320 -0.001 0.000 0.194 297 K C 1.826 178.545 176.600 0.200 0.000 1.033 297 K CA 0.729 57.154 56.287 0.230 0.000 1.021 297 K CB 0.128 32.716 32.500 0.147 0.000 0.808 297 K HN 0.063 nan 8.250 nan 0.000 0.505 298 A N 0.023 122.994 122.820 0.251 0.000 2.074 298 A HA 0.226 4.546 4.320 -0.001 0.000 0.200 298 A C 0.057 177.661 177.584 0.034 0.000 1.335 298 A CA 0.080 52.204 52.037 0.145 0.000 0.922 298 A CB 0.556 19.683 19.000 0.211 0.000 0.972 298 A HN 0.038 nan 8.150 nan 0.000 0.475 299 L N 0.789 122.007 121.223 -0.009 0.000 2.365 299 L HA 0.543 4.883 4.340 -0.001 0.000 0.273 299 L C -0.496 176.309 176.870 -0.109 0.000 1.000 299 L CA -0.136 54.655 54.840 -0.082 0.000 0.819 299 L CB 1.920 43.897 42.059 -0.137 0.000 1.284 299 L HN 0.238 nan 8.230 nan 0.000 0.418 300 K N 2.758 123.059 120.400 -0.164 0.000 2.480 300 K HA 0.671 4.991 4.320 -0.001 0.000 0.258 300 K C -2.708 173.622 176.600 -0.450 0.000 0.990 300 K CA -1.962 54.192 56.287 -0.223 0.000 0.857 300 K CB 1.428 33.854 32.500 -0.122 0.000 1.384 300 K HN 0.188 nan 8.250 nan 0.000 0.446 301 P HA -0.041 nan 4.420 nan 0.000 0.268 301 P C 0.001 176.781 177.300 -0.866 0.000 1.208 301 P CA 0.025 62.367 63.100 -1.263 0.000 0.777 301 P CB 0.355 31.506 31.700 -0.916 0.000 0.875 302 G N 1.201 109.311 108.800 -1.150 0.000 2.684 302 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.255 302 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.255 302 G C 0.508 175.340 174.900 -0.113 0.000 1.219 302 G CA -0.270 44.605 45.100 -0.375 0.000 0.901 302 G HN 0.404 nan 8.290 nan 0.000 0.548 303 D N -0.439 119.960 120.400 -0.002 0.000 2.249 303 D HA -0.033 4.607 4.640 -0.001 0.000 0.205 303 D C 0.749 177.118 176.300 0.114 0.000 0.962 303 D CA 0.764 54.791 54.000 0.044 0.000 0.860 303 D CB 0.318 41.137 40.800 0.032 0.000 0.955 303 D HN 0.507 nan 8.370 nan 0.000 0.505 304 E N 1.670 121.962 120.200 0.153 0.000 1.861 304 E HA 0.189 4.538 4.350 -0.001 0.000 0.263 304 E C -0.172 176.628 176.600 0.333 0.000 1.137 304 E CA -0.054 56.457 56.400 0.185 0.000 0.944 304 E CB 0.533 30.289 29.700 0.094 0.000 1.092 304 E HN 0.054 nan 8.360 nan 0.000 0.420 305 R N 0.838 121.550 120.500 0.353 0.000 2.598 305 R HA 0.710 5.050 4.340 -0.001 0.000 0.279 305 R C 0.335 176.861 176.300 0.376 0.000 0.984 305 R CA -0.501 55.846 56.100 0.412 0.000 0.999 305 R CB 1.886 32.363 30.300 0.295 0.000 1.114 305 R HN 0.472 nan 8.270 nan 0.000 0.493 306 G N -0.282 108.659 108.800 0.234 0.000 2.562 306 G HA2 0.588 4.548 3.960 -0.001 0.000 0.190 306 G HA3 0.588 4.548 3.960 -0.001 0.000 0.190 306 G C -1.870 172.895 174.900 -0.225 0.000 1.196 306 G CA 0.049 44.983 45.100 -0.277 0.000 0.986 306 G HN 0.715 nan 8.290 nan 0.000 0.512 307 A N -1.292 121.219 122.820 -0.514 0.000 2.606 307 A HA 0.819 5.138 4.320 -0.001 0.000 0.293 307 A C -0.793 176.632 177.584 -0.265 0.000 1.082 307 A CA -0.191 51.692 52.037 -0.257 0.000 0.685 307 A CB 1.480 20.271 19.000 -0.347 0.000 1.284 307 A HN 0.963 nan 8.150 nan 0.000 0.408 308 T N 1.581 116.057 114.554 -0.131 0.000 2.794 308 T HA 0.566 4.915 4.350 -0.001 0.000 0.280 308 T C -0.296 174.289 174.700 -0.191 0.000 0.987 308 T CA 0.066 62.094 62.100 -0.120 0.000 0.993 308 T CB 0.344 69.175 68.868 -0.062 0.000 0.939 308 T HN 0.402 nan 8.240 nan 0.000 0.449 309 I N 3.951 124.374 120.570 -0.245 0.000 2.321 309 I HA 0.319 4.488 4.170 -0.001 0.000 0.291 309 I C -0.833 175.059 176.117 -0.375 0.000 0.998 309 I CA -0.798 60.257 61.300 -0.408 0.000 1.227 309 I CB 1.131 38.789 38.000 -0.571 0.000 1.368 309 I HN 0.204 nan 8.210 nan 0.000 0.466 310 L N 7.580 128.558 121.223 -0.409 0.000 2.307 310 L HA 0.506 4.846 4.340 -0.001 0.000 0.284 310 L C -0.489 176.081 176.870 -0.500 0.000 1.023 310 L CA -0.394 54.229 54.840 -0.361 0.000 0.810 310 L CB 1.448 43.368 42.059 -0.232 0.000 1.231 310 L HN 0.398 nan 8.230 nan 0.000 0.423 311 I N 2.237 122.415 120.570 -0.655 0.000 2.493 311 I HA 0.731 4.901 4.170 -0.001 0.000 0.298 311 I C 0.748 176.255 176.117 -1.017 0.000 0.998 311 I CA 0.478 61.316 61.300 -0.769 0.000 1.137 311 I CB 1.690 39.203 38.000 -0.811 0.000 1.310 311 I HN 0.673 nan 8.210 nan 0.000 0.445 312 G N 4.133 112.487 108.800 -0.742 0.000 2.231 312 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.206 312 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.206 312 G C 0.690 175.358 174.900 -0.387 0.000 0.996 312 G CA -0.260 44.433 45.100 -0.678 0.000 0.645 312 G HN 1.192 nan 8.290 nan 0.000 0.498 313 G N 1.104 109.715 108.800 -0.316 0.000 2.178 313 G HA2 0.497 4.456 3.960 -0.001 0.000 0.244 313 G HA3 0.497 4.456 3.960 -0.001 0.000 0.244 313 G C 0.155 174.923 174.900 -0.219 0.000 1.213 313 G CA 1.258 46.236 45.100 -0.202 0.000 0.912 313 G HN 1.464 nan 8.290 nan 0.000 0.474 314 K N 0.722 121.027 120.400 -0.157 0.000 2.639 314 K HA 0.647 4.967 4.320 -0.001 0.000 0.279 314 K C -0.231 176.305 176.600 -0.107 0.000 0.976 314 K CA -0.784 55.408 56.287 -0.158 0.000 0.861 314 K CB 0.645 33.028 32.500 -0.194 0.000 1.436 314 K HN 0.755 nan 8.250 nan 0.000 0.400 315 A N 1.592 124.353 122.820 -0.099 0.000 2.455 315 A HA 0.254 4.574 4.320 -0.001 0.000 0.244 315 A C -1.585 175.931 177.584 -0.114 0.000 1.099 315 A CA -0.740 51.239 52.037 -0.097 0.000 0.786 315 A CB -0.691 18.261 19.000 -0.079 0.000 1.051 315 A HN 0.695 nan 8.150 nan 0.000 0.508 316 P HA -0.104 nan 4.420 nan 0.000 0.215 316 P C -0.009 177.201 177.300 -0.151 0.000 1.157 316 P CA 0.953 63.902 63.100 -0.252 0.000 0.874 316 P CB -0.120 31.278 31.700 -0.503 0.000 0.790 317 F N -1.400 118.580 119.950 0.050 0.000 2.529 317 F HA -0.015 4.512 4.527 -0.001 0.000 0.365 317 F C 1.782 177.630 175.800 0.080 0.000 1.102 317 F CA 0.082 58.124 58.000 0.070 0.000 1.271 317 F CB -0.212 38.837 39.000 0.082 0.000 1.120 317 F HN -0.279 nan 8.300 nan 0.000 0.579 318 V N 1.760 121.855 119.914 0.302 0.000 2.949 318 V HA -0.040 4.080 4.120 -0.001 0.000 0.245 318 V C 1.484 177.734 176.094 0.260 0.000 1.086 318 V CA 1.116 63.615 62.300 0.331 0.000 1.097 318 V CB -0.266 31.677 31.823 0.200 0.000 0.762 318 V HN 0.739 nan 8.190 nan 0.000 0.470 319 E N 0.295 120.626 120.200 0.218 0.000 2.479 319 E HA 0.403 4.752 4.350 -0.001 0.000 0.193 319 E C 0.770 177.559 176.600 0.315 0.000 1.049 319 E CA 0.538 57.103 56.400 0.274 0.000 0.870 319 E CB 0.488 30.414 29.700 0.376 0.000 0.944 319 E HN 0.567 nan 8.360 nan 0.000 0.492 320 G N 0.847 109.767 108.800 0.200 0.000 2.453 320 G HA2 0.146 4.106 3.960 -0.001 0.000 0.665 320 G HA3 0.146 4.106 3.960 -0.001 0.000 0.665 320 G C -0.657 174.305 174.900 0.104 0.000 1.411 320 G CA -0.721 44.473 45.100 0.157 0.000 0.889 320 G HN 0.210 nan 8.290 nan 0.000 0.651 321 A N 0.021 122.860 122.820 0.032 0.000 2.531 321 A HA 0.596 4.915 4.320 -0.001 0.000 0.236 321 A C 0.526 178.151 177.584 0.069 0.000 1.062 321 A CA 0.546 52.585 52.037 0.004 0.000 0.760 321 A CB 0.661 19.644 19.000 -0.027 0.000 0.995 321 A HN 1.896 nan 8.150 nan 0.000 0.501 322 V N 4.125 124.057 119.914 0.030 0.000 2.577 322 V HA 0.313 4.433 4.120 -0.001 0.000 0.303 322 V C -0.202 175.924 176.094 0.053 0.000 1.042 322 V CA -0.258 62.096 62.300 0.090 0.000 0.872 322 V CB 1.677 33.527 31.823 0.046 0.000 0.998 322 V HN 0.759 nan 8.190 nan 0.000 0.423 323 I N 3.871 124.498 120.570 0.095 0.000 2.342 323 I HA 0.418 4.588 4.170 -0.001 0.000 0.291 323 I C 1.272 177.462 176.117 0.122 0.000 1.010 323 I CA -0.035 61.304 61.300 0.064 0.000 1.308 323 I CB 1.334 39.367 38.000 0.056 0.000 1.400 323 I HN 0.758 nan 8.210 nan 0.000 0.488 324 G N 5.658 114.469 108.800 0.020 0.000 2.559 324 G HA2 0.074 4.034 3.960 -0.001 0.000 0.235 324 G HA3 0.074 4.034 3.960 -0.001 0.000 0.235 324 G C -0.912 174.036 174.900 0.081 0.000 1.266 324 G CA -0.271 44.799 45.100 -0.051 0.000 0.847 324 G HN 0.802 nan 8.290 nan 0.000 0.583 325 W N 0.348 121.606 121.300 -0.071 0.000 2.762 325 W HA 0.618 5.277 4.660 -0.001 0.000 0.355 325 W C -0.657 175.831 176.519 -0.053 0.000 1.124 325 W CA -1.571 55.750 57.345 -0.040 0.000 1.141 325 W CB 0.804 30.266 29.460 0.003 0.000 1.432 325 W HN 0.386 nan 8.180 nan 0.000 0.586 326 V N 3.458 123.465 119.914 0.155 0.000 2.458 326 V HA 0.209 4.329 4.120 -0.001 0.000 0.287 326 V C 0.834 176.938 176.094 0.016 0.000 1.009 326 V CA 1.130 63.448 62.300 0.030 0.000 1.091 326 V CB -0.116 31.748 31.823 0.067 0.000 0.960 326 V HN 0.915 nan 8.190 nan 0.000 0.476 327 A N 5.112 127.878 122.820 -0.089 0.000 1.963 327 A HA 0.393 4.713 4.320 -0.001 0.000 0.207 327 A C 0.647 178.246 177.584 0.024 0.000 1.243 327 A CA 0.342 52.401 52.037 0.037 0.000 0.728 327 A CB 0.530 19.550 19.000 0.034 0.000 0.895 327 A HN 0.600 nan 8.150 nan 0.000 0.467 328 V N 1.021 120.900 119.914 -0.058 0.000 2.398 328 V HA 0.258 4.378 4.120 -0.001 0.000 0.282 328 V C -2.187 173.883 176.094 -0.039 0.000 1.014 328 V CA -0.944 61.323 62.300 -0.055 0.000 0.838 328 V CB 1.465 33.229 31.823 -0.098 0.000 1.018 328 V HN 0.157 nan 8.190 nan 0.000 0.432 329 P HA -0.108 nan 4.420 nan 0.000 0.216 329 P C -0.101 177.276 177.300 0.129 0.000 1.150 329 P CA 1.529 64.655 63.100 0.043 0.000 0.843 329 P CB 0.184 31.913 31.700 0.049 0.000 0.787 330 F N -1.660 118.253 119.950 -0.062 0.000 2.623 330 F HA 0.505 5.032 4.527 -0.000 0.000 0.323 330 F C -1.669 174.103 175.800 -0.048 0.000 1.158 330 F CA -1.011 56.957 58.000 -0.053 0.000 1.030 330 F CB 1.484 40.460 39.000 -0.040 0.000 1.280 330 F HN -0.429 nan 8.300 nan 0.000 0.474 331 V N 5.056 124.607 119.914 -0.604 0.000 2.888 331 V HA 0.537 4.656 4.120 -0.001 0.000 0.309 331 V C -1.053 174.636 176.094 -0.674 0.000 1.114 331 V CA -0.450 61.589 62.300 -0.434 0.000 0.940 331 V CB 2.245 33.924 31.823 -0.240 0.000 1.021 331 V HN 0.786 nan 8.190 nan 0.000 0.426 332 E N 3.105 123.097 120.200 -0.348 0.000 2.383 332 E HA 0.442 4.791 4.350 -0.001 0.000 0.264 332 E C -0.773 175.730 176.600 -0.162 0.000 1.050 332 E CA -0.058 56.210 56.400 -0.220 0.000 0.896 332 E CB 1.403 31.090 29.700 -0.020 0.000 0.982 332 E HN 0.477 nan 8.360 nan 0.000 0.424 333 V N 2.707 122.559 119.914 -0.103 0.000 2.276 333 V HA 0.282 4.402 4.120 -0.001 0.000 0.268 333 V C -0.461 175.736 176.094 0.171 0.000 1.032 333 V CA -0.469 61.821 62.300 -0.017 0.000 0.810 333 V CB 0.369 32.016 31.823 -0.293 0.000 1.060 333 V HN 0.600 nan 8.190 nan 0.000 0.446 334 E N 2.972 123.252 120.200 0.132 0.000 2.263 334 E HA 0.366 4.716 4.350 -0.001 0.000 0.268 334 E C -0.528 175.773 176.600 -0.498 0.000 0.884 334 E CA -0.873 55.498 56.400 -0.049 0.000 0.766 334 E CB 1.932 31.611 29.700 -0.035 0.000 1.196 334 E HN 0.526 nan 8.360 nan 0.000 0.416 335 K N 4.065 123.965 120.400 -0.834 0.000 2.550 335 K HA 0.009 4.329 4.320 -0.001 0.000 0.280 335 K C -1.608 174.662 176.600 -0.549 0.000 0.987 335 K CA -0.595 54.995 56.287 -1.161 0.000 1.048 335 K CB 0.518 32.690 32.500 -0.548 0.000 0.879 335 K HN 0.317 nan 8.250 nan 0.000 0.491 336 P HA 0.040 nan 4.420 nan 0.000 0.254 336 P C -1.127 175.996 177.300 -0.296 0.000 1.494 336 P CA -0.096 62.755 63.100 -0.415 0.000 0.961 336 P CB -0.062 31.542 31.700 -0.159 0.000 1.493 337 Y N -1.151 119.133 120.300 -0.027 0.000 3.689 337 Y HA -0.214 4.336 4.550 -0.001 0.000 0.221 337 Y C 1.185 177.063 175.900 -0.038 0.000 1.247 337 Y CA 0.216 58.294 58.100 -0.037 0.000 1.671 337 Y CB -3.150 35.292 38.460 -0.030 0.000 1.521 337 Y HN 0.076 nan 8.280 nan 0.000 0.632 338 D N 0.721 121.133 120.400 0.021 0.000 2.144 338 D HA -0.170 4.470 4.640 -0.001 0.000 0.199 338 D C 1.948 178.252 176.300 0.006 0.000 0.984 338 D CA 1.599 55.604 54.000 0.008 0.000 0.834 338 D CB -0.008 40.780 40.800 -0.021 0.000 0.955 338 D HN 0.769 nan 8.370 nan 0.000 0.465 339 E N 0.000 120.202 120.200 0.003 0.000 2.106 339 E HA -0.102 4.248 4.350 -0.001 0.000 0.192 339 E C 2.236 178.827 176.600 -0.016 0.000 0.984 339 E CA 0.412 56.803 56.400 -0.015 0.000 0.806 339 E CB 0.056 29.743 29.700 -0.022 0.000 0.750 339 E HN 0.243 nan 8.360 nan 0.000 0.458 340 I N 0.702 121.282 120.570 0.015 0.000 2.202 340 I HA -0.259 3.911 4.170 -0.001 0.000 0.242 340 I C 2.254 178.339 176.117 -0.053 0.000 1.091 340 I CA 1.121 62.434 61.300 0.023 0.000 1.368 340 I CB -0.124 37.907 38.000 0.052 0.000 1.058 340 I HN 0.005 nan 8.210 nan 0.000 0.410 341 K N 0.615 121.013 120.400 -0.003 0.000 2.103 341 K HA -0.209 4.110 4.320 -0.001 0.000 0.207 341 K C 1.982 178.528 176.600 -0.090 0.000 1.048 341 K CA 1.431 57.721 56.287 0.005 0.000 0.930 341 K CB -0.148 32.414 32.500 0.104 0.000 0.716 341 K HN 0.355 nan 8.250 nan 0.000 0.444 342 E N 0.726 120.880 120.200 -0.076 0.000 2.051 342 E HA -0.162 4.188 4.350 -0.001 0.000 0.192 342 E C 2.039 178.534 176.600 -0.175 0.000 0.991 342 E CA 1.055 57.396 56.400 -0.099 0.000 0.799 342 E CB -0.083 29.574 29.700 -0.071 0.000 0.748 342 E HN 0.261 nan 8.360 nan 0.000 0.449 343 I N 0.973 121.434 120.570 -0.182 0.000 2.179 343 I HA -0.305 3.865 4.170 -0.001 0.000 0.242 343 I C 2.384 178.250 176.117 -0.418 0.000 1.088 343 I CA 0.982 62.152 61.300 -0.216 0.000 1.357 343 I CB -0.245 37.714 38.000 -0.069 0.000 1.051 343 I HN 0.122 nan 8.210 nan 0.000 0.409 344 L N 0.399 121.220 121.223 -0.670 0.000 1.989 344 L HA -0.263 4.077 4.340 -0.001 0.000 0.211 344 L C 2.597 178.644 176.870 -1.373 0.000 1.071 344 L CA 1.758 55.782 54.840 -1.359 0.000 0.749 344 L CB -0.624 40.471 42.059 -1.606 0.000 0.890 344 L HN 0.259 nan 8.230 nan 0.000 0.431 345 E N -0.220 119.520 120.200 -0.766 0.000 2.110 345 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 345 E C 2.238 178.725 176.600 -0.190 0.000 0.988 345 E CA 1.112 57.315 56.400 -0.328 0.000 0.804 345 E CB -0.208 29.459 29.700 -0.056 0.000 0.745 345 E HN 0.524 nan 8.360 nan 0.000 0.458 346 A N 1.251 123.942 122.820 -0.216 0.000 1.877 346 A HA -0.193 4.127 4.320 -0.001 0.000 0.216 346 A C 2.201 179.751 177.584 -0.058 0.000 1.186 346 A CA 1.197 53.159 52.037 -0.125 0.000 0.620 346 A CB -0.636 18.259 19.000 -0.175 0.000 0.822 346 A HN 0.139 nan 8.150 nan 0.000 0.443 347 I N -1.770 118.702 120.570 -0.164 0.000 2.163 347 I HA -0.306 3.864 4.170 -0.001 0.000 0.243 347 I C 2.537 178.746 176.117 0.153 0.000 1.085 347 I CA 1.309 62.629 61.300 0.033 0.000 1.347 347 I CB -0.384 37.560 38.000 -0.094 0.000 1.044 347 I HN 0.495 nan 8.210 nan 0.000 0.408 348 W N 1.306 122.492 121.300 -0.191 0.000 2.358 348 W HA -0.151 4.509 4.660 -0.001 0.000 0.303 348 W C 2.411 178.882 176.519 -0.079 0.000 1.208 348 W CA 0.681 57.843 57.345 -0.304 0.000 1.274 348 W CB -1.376 27.779 29.460 -0.507 0.000 1.138 348 W HN 0.224 nan 8.180 nan 0.000 0.515 349 D N -1.110 119.431 120.400 0.235 0.000 2.123 349 D HA -0.203 4.437 4.640 -0.001 0.000 0.196 349 D C 1.798 178.242 176.300 0.239 0.000 0.992 349 D CA 1.489 55.609 54.000 0.200 0.000 0.833 349 D CB -1.071 39.823 40.800 0.157 0.000 0.954 349 D HN 0.221 nan 8.370 nan 0.000 0.455 350 W N 0.537 121.884 121.300 0.078 0.000 2.381 350 W HA -0.162 4.498 4.660 -0.001 0.000 0.301 350 W C 2.155 178.770 176.519 0.160 0.000 1.205 350 W CA 0.862 58.266 57.345 0.098 0.000 1.285 350 W CB -0.744 28.774 29.460 0.096 0.000 1.133 350 W HN 0.098 nan 8.180 nan 0.000 0.521 351 W N 1.775 123.017 121.300 -0.097 0.000 2.381 351 W HA -0.136 4.524 4.660 -0.001 0.000 0.301 351 W C 1.947 178.325 176.519 -0.235 0.000 1.205 351 W CA 2.213 59.360 57.345 -0.329 0.000 1.285 351 W CB -1.013 28.328 29.460 -0.198 0.000 1.133 351 W HN -0.053 nan 8.180 nan 0.000 0.521 352 D N -0.091 120.186 120.400 -0.204 0.000 2.178 352 D HA -0.229 4.410 4.640 -0.001 0.000 0.202 352 D C 1.900 178.107 176.300 -0.154 0.000 0.974 352 D CA 1.719 55.551 54.000 -0.281 0.000 0.841 352 D CB -0.126 40.620 40.800 -0.090 0.000 0.953 352 D HN 0.270 nan 8.370 nan 0.000 0.478 353 E N -0.078 120.076 120.200 -0.075 0.000 2.122 353 E HA -0.067 4.283 4.350 -0.001 0.000 0.190 353 E C 1.469 178.015 176.600 -0.091 0.000 0.977 353 E CA 1.057 57.431 56.400 -0.042 0.000 0.820 353 E CB 0.113 29.837 29.700 0.041 0.000 0.770 353 E HN 0.176 nan 8.360 nan 0.000 0.462 354 E N -0.218 119.870 120.200 -0.187 0.000 2.413 354 E HA 0.177 4.527 4.350 -0.001 0.000 0.203 354 E C 0.620 177.103 176.600 -0.193 0.000 0.957 354 E CA 0.521 56.797 56.400 -0.207 0.000 0.950 354 E CB 0.323 29.808 29.700 -0.359 0.000 0.957 354 E HN 0.185 nan 8.360 nan 0.000 0.497 355 G N 1.791 110.456 108.800 -0.226 0.000 2.441 355 G HA2 0.144 4.104 3.960 -0.001 0.000 0.243 355 G HA3 0.144 4.104 3.960 -0.001 0.000 0.243 355 G C -0.048 174.790 174.900 -0.103 0.000 1.281 355 G CA -0.252 44.760 45.100 -0.145 0.000 0.854 355 G HN -0.079 nan 8.290 nan 0.000 0.560 356 K N 0.319 120.704 120.400 -0.024 0.000 2.107 356 K HA 0.231 4.551 4.320 -0.001 0.000 0.251 356 K C -0.024 176.590 176.600 0.023 0.000 1.012 356 K CA -0.639 55.656 56.287 0.013 0.000 0.920 356 K CB 0.977 33.502 32.500 0.042 0.000 1.033 356 K HN 0.388 nan 8.250 nan 0.000 0.478 357 F N 2.347 122.240 119.950 -0.094 0.000 2.580 357 F HA -0.166 4.361 4.527 -0.001 0.000 0.398 357 F C 0.596 176.307 175.800 -0.149 0.000 1.023 357 F CA 0.943 58.871 58.000 -0.121 0.000 1.188 357 F CB -0.122 38.812 39.000 -0.110 0.000 1.005 357 F HN 0.588 nan 8.300 nan 0.000 0.546 358 R N 2.286 122.340 120.500 -0.744 0.000 3.770 358 R HA -0.254 4.086 4.340 -0.001 0.000 0.305 358 R C -0.258 175.867 176.300 -0.290 0.000 1.184 358 R CA 1.050 56.556 56.100 -0.989 0.000 0.823 358 R CB -1.629 27.924 30.300 -1.246 0.000 1.285 358 R HN 0.782 nan 8.270 nan 0.000 0.499 359 E N 1.434 121.659 120.200 0.042 0.000 2.146 359 E HA 0.163 4.513 4.350 -0.001 0.000 0.282 359 E C -0.054 176.836 176.600 0.483 0.000 0.989 359 E CA -0.720 55.813 56.400 0.222 0.000 0.799 359 E CB 0.677 30.471 29.700 0.156 0.000 1.088 359 E HN 0.020 nan 8.360 nan 0.000 0.397 360 R N 3.237 123.939 120.500 0.336 0.000 2.615 360 R HA 0.072 4.412 4.340 -0.001 0.000 0.270 360 R C 1.238 177.456 176.300 -0.138 0.000 1.081 360 R CA -0.253 55.914 56.100 0.110 0.000 1.154 360 R CB 0.307 30.555 30.300 -0.088 0.000 1.063 360 R HN 0.692 nan 8.270 nan 0.000 0.519 361 I N 1.813 122.060 120.570 -0.537 0.000 2.208 361 I HA -0.180 3.990 4.170 -0.001 0.000 0.245 361 I C 1.945 177.840 176.117 -0.369 0.000 1.097 361 I CA 2.045 62.982 61.300 -0.605 0.000 1.363 361 I CB -0.717 36.926 38.000 -0.595 0.000 1.051 361 I HN 0.837 nan 8.210 nan 0.000 0.413 362 G N -0.642 107.904 108.800 -0.423 0.000 2.408 362 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.217 362 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.217 362 G C 1.563 176.149 174.900 -0.523 0.000 1.150 362 G CA 0.734 45.565 45.100 -0.449 0.000 0.776 362 G HN 0.499 nan 8.290 nan 0.000 0.542 363 E N -0.414 119.542 120.200 -0.407 0.000 2.077 363 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 363 E C 2.346 178.950 176.600 0.007 0.000 0.989 363 E CA 0.761 57.044 56.400 -0.196 0.000 0.800 363 E CB -0.155 29.513 29.700 -0.053 0.000 0.746 363 E HN 0.358 nan 8.360 nan 0.000 0.452 364 L N 0.860 122.070 121.223 -0.022 0.000 2.093 364 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 364 L C 1.935 178.881 176.870 0.127 0.000 1.085 364 L CA 1.480 56.323 54.840 0.004 0.000 0.755 364 L CB -0.089 41.896 42.059 -0.124 0.000 0.904 364 L HN 0.107 nan 8.230 nan 0.000 0.435 365 I N -2.230 118.435 120.570 0.158 0.000 2.353 365 I HA -0.233 3.936 4.170 -0.001 0.000 0.248 365 I C 2.011 178.367 176.117 0.398 0.000 1.119 365 I CA 0.690 62.184 61.300 0.322 0.000 1.417 365 I CB -0.492 37.610 38.000 0.170 0.000 1.078 365 I HN 0.350 nan 8.210 nan 0.000 0.421 366 W N 1.380 122.760 121.300 0.134 0.000 2.335 366 W HA -0.168 4.492 4.660 -0.001 0.000 0.311 366 W C 2.818 179.368 176.519 0.052 0.000 1.213 366 W CA 1.054 58.426 57.345 0.044 0.000 1.274 366 W CB -1.050 28.419 29.460 0.014 0.000 1.148 366 W HN 0.132 nan 8.180 nan 0.000 0.498 367 R N 0.536 121.216 120.500 0.300 0.000 2.066 367 R HA -0.136 4.204 4.340 -0.001 0.000 0.232 367 R C 2.033 178.427 176.300 0.157 0.000 1.131 367 R CA 1.544 57.757 56.100 0.188 0.000 0.955 367 R CB -0.139 30.246 30.300 0.142 0.000 0.851 367 R HN -0.141 nan 8.270 nan 0.000 0.432 368 K N -0.695 119.831 120.400 0.211 0.000 2.323 368 K HA 0.203 4.523 4.320 -0.001 0.000 0.197 368 K C 0.387 177.091 176.600 0.174 0.000 1.043 368 K CA 0.872 57.291 56.287 0.220 0.000 0.997 368 K CB 0.996 33.756 32.500 0.433 0.000 0.807 368 K HN 0.415 nan 8.250 nan 0.000 0.497 369 G N 1.234 110.160 108.800 0.211 0.000 2.650 369 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.686 369 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.686 369 G C 0.454 175.479 174.900 0.209 0.000 1.205 369 G CA -0.462 44.725 45.100 0.146 0.000 0.781 369 G HN -0.155 nan 8.290 nan 0.000 0.648 370 M N 0.520 120.233 119.600 0.189 0.000 2.159 370 M HA -0.053 4.427 4.480 -0.001 0.000 0.263 370 M C 2.567 178.973 176.300 0.176 0.000 1.063 370 M CA 1.848 57.295 55.300 0.245 0.000 1.110 370 M CB -0.970 31.763 32.600 0.222 0.000 1.374 370 M HN 0.755 nan 8.290 nan 0.000 0.411 371 R N 0.379 120.928 120.500 0.082 0.000 2.080 371 R HA -0.227 4.113 4.340 -0.001 0.000 0.236 371 R C 2.067 178.353 176.300 -0.022 0.000 1.137 371 R CA 2.227 58.337 56.100 0.017 0.000 0.943 371 R CB -0.287 30.003 30.300 -0.017 0.000 0.846 371 R HN 0.486 nan 8.270 nan 0.000 0.431 372 E N -0.542 119.654 120.200 -0.007 0.000 2.051 372 E HA -0.230 4.120 4.350 -0.001 0.000 0.192 372 E C 1.835 178.269 176.600 -0.278 0.000 0.991 372 E CA 1.395 57.746 56.400 -0.082 0.000 0.799 372 E CB -0.334 29.407 29.700 0.068 0.000 0.748 372 E HN 0.345 nan 8.360 nan 0.000 0.449 373 F N 1.362 121.110 119.950 -0.336 0.000 2.091 373 F HA -0.216 4.310 4.527 -0.001 0.000 0.299 373 F C 1.853 177.442 175.800 -0.352 0.000 1.103 373 F CA 1.647 59.352 58.000 -0.492 0.000 1.228 373 F CB -0.361 38.570 39.000 -0.114 0.000 0.984 373 F HN 0.043 nan 8.300 nan 0.000 0.477 374 L N -0.017 121.062 121.223 -0.240 0.000 2.083 374 L HA -0.240 4.100 4.340 -0.001 0.000 0.209 374 L C 2.602 179.278 176.870 -0.324 0.000 1.083 374 L CA 1.731 56.392 54.840 -0.298 0.000 0.752 374 L CB -0.755 41.257 42.059 -0.080 0.000 0.899 374 L HN 0.133 nan 8.230 nan 0.000 0.433 375 K N 0.004 120.240 120.400 -0.274 0.000 2.057 375 K HA -0.156 4.164 4.320 -0.001 0.000 0.207 375 K C 2.038 178.440 176.600 -0.330 0.000 1.049 375 K CA 1.260 57.399 56.287 -0.247 0.000 0.931 375 K CB 0.014 32.398 32.500 -0.194 0.000 0.714 375 K HN 0.057 nan 8.250 nan 0.000 0.440 376 V N 2.065 121.677 119.914 -0.504 0.000 2.332 376 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 376 V C 2.059 177.893 176.094 -0.433 0.000 1.055 376 V CA 2.099 64.078 62.300 -0.535 0.000 1.038 376 V CB -0.494 30.796 31.823 -0.888 0.000 0.651 376 V HN 0.476 nan 8.190 nan 0.000 0.450 377 I N -1.634 118.613 120.570 -0.538 0.000 3.793 377 I HA 0.496 4.665 4.170 -0.001 0.000 0.315 377 I C 1.287 177.229 176.117 -0.291 0.000 1.275 377 I CA 0.627 61.671 61.300 -0.427 0.000 1.214 377 I CB -0.437 37.232 38.000 -0.550 0.000 1.018 377 I HN 0.294 nan 8.210 nan 0.000 0.439 378 G N 2.149 110.791 108.800 -0.263 0.000 2.272 378 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.280 378 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.280 378 G C -0.057 174.757 174.900 -0.143 0.000 1.067 378 G CA -0.136 44.860 45.100 -0.174 0.000 0.902 378 G HN 0.419 nan 8.290 nan 0.000 0.500 379 R N -0.382 120.021 120.500 -0.161 0.000 2.892 379 R HA 0.605 4.945 4.340 -0.001 0.000 0.265 379 R C 0.007 176.257 176.300 -0.083 0.000 1.025 379 R CA -0.881 55.153 56.100 -0.110 0.000 0.982 379 R CB 1.014 31.245 30.300 -0.116 0.000 1.185 379 R HN 0.327 nan 8.270 nan 0.000 0.484 380 E N 0.681 120.852 120.200 -0.049 0.000 2.248 380 E HA 0.390 4.740 4.350 -0.001 0.000 0.272 380 E C -0.363 176.230 176.600 -0.011 0.000 1.008 380 E CA -0.725 55.657 56.400 -0.030 0.000 0.856 380 E CB 1.599 31.287 29.700 -0.020 0.000 1.120 380 E HN 0.616 nan 8.360 nan 0.000 0.397 381 A N 2.445 125.265 122.820 -0.001 0.000 2.565 381 A HA 0.019 4.339 4.320 -0.001 0.000 0.237 381 A C 0.126 177.720 177.584 0.016 0.000 1.053 381 A CA 0.472 52.520 52.037 0.019 0.000 0.755 381 A CB 0.139 19.148 19.000 0.015 0.000 0.980 381 A HN 0.522 nan 8.150 nan 0.000 0.506 382 D N 1.897 122.313 120.400 0.027 0.000 2.879 382 D HA 0.195 4.835 4.640 -0.001 0.000 0.236 382 D C 0.746 177.061 176.300 0.024 0.000 1.171 382 D CA -0.505 53.508 54.000 0.021 0.000 0.868 382 D CB 2.155 42.968 40.800 0.022 0.000 1.598 382 D HN 0.231 nan 8.370 nan 0.000 0.497 383 V N 4.941 124.863 119.914 0.012 0.000 2.469 383 V HA -0.226 3.894 4.120 -0.001 0.000 0.251 383 V C 2.122 178.223 176.094 0.013 0.000 1.064 383 V CA 1.873 64.179 62.300 0.009 0.000 1.066 383 V CB -0.301 31.522 31.823 -0.000 0.000 0.667 383 V HN 0.522 nan 8.190 nan 0.000 0.461 384 R N -0.628 119.880 120.500 0.014 0.000 2.303 384 R HA -0.092 4.248 4.340 -0.001 0.000 0.225 384 R C 2.049 178.374 176.300 0.042 0.000 1.114 384 R CA 1.570 57.681 56.100 0.017 0.000 1.007 384 R CB -0.385 29.919 30.300 0.007 0.000 0.861 384 R HN 0.508 nan 8.270 nan 0.000 0.471 385 M N 0.331 119.969 119.600 0.062 0.000 2.476 385 M HA -0.007 4.473 4.480 -0.001 0.000 0.262 385 M C 0.574 176.937 176.300 0.105 0.000 1.079 385 M CA 0.544 55.914 55.300 0.117 0.000 1.104 385 M CB 0.300 32.991 32.600 0.151 0.000 1.409 385 M HN -0.017 nan 8.290 nan 0.000 0.467 386 V N -3.136 116.807 119.914 0.048 0.000 2.919 386 V HA 0.378 4.498 4.120 -0.001 0.000 0.316 386 V C 0.627 176.722 176.094 0.003 0.000 1.077 386 V CA -1.033 61.274 62.300 0.012 0.000 0.977 386 V CB 1.955 33.772 31.823 -0.011 0.000 1.039 386 V HN 0.072 nan 8.190 nan 0.000 0.441 387 K N 1.425 121.817 120.400 -0.014 0.000 2.186 387 K HA 0.491 4.811 4.320 -0.001 0.000 0.202 387 K C 0.553 177.139 176.600 -0.024 0.000 1.052 387 K CA 1.293 57.570 56.287 -0.017 0.000 0.965 387 K CB 0.595 33.081 32.500 -0.024 0.000 0.746 387 K HN 1.008 nan 8.250 nan 0.000 0.457 388 A N 1.597 124.398 122.820 -0.032 0.000 2.574 388 A HA 0.491 4.811 4.320 -0.001 0.000 0.297 388 A C -2.796 174.766 177.584 -0.036 0.000 1.062 388 A CA -1.353 50.665 52.037 -0.032 0.000 0.686 388 A CB 0.944 19.922 19.000 -0.037 0.000 1.285 388 A HN -0.133 nan 8.150 nan 0.000 0.403 389 P HA 0.290 nan 4.420 nan 0.000 0.271 389 P C -0.284 176.990 177.300 -0.043 0.000 1.233 389 P CA -0.349 62.730 63.100 -0.034 0.000 0.789 389 P CB 0.324 32.006 31.700 -0.030 0.000 0.951 390 R N 1.448 121.921 120.500 -0.045 0.000 2.697 390 R HA 0.012 4.351 4.340 -0.001 0.000 0.265 390 R C 0.396 176.663 176.300 -0.054 0.000 1.009 390 R CA -0.035 56.035 56.100 -0.050 0.000 1.099 390 R CB -0.397 29.877 30.300 -0.043 0.000 0.965 390 R HN 0.408 nan 8.270 nan 0.000 0.428 391 N N 1.173 119.842 118.700 -0.052 0.000 2.327 391 N HA -0.041 4.698 4.740 -0.001 0.000 0.231 391 N C -1.369 174.101 175.510 -0.067 0.000 1.130 391 N CA -0.499 52.518 53.050 -0.054 0.000 0.845 391 N CB -0.314 38.146 38.487 -0.044 0.000 1.073 391 N HN 0.827 nan 8.380 nan 0.000 0.496 392 N N -2.159 116.484 118.700 -0.095 0.000 2.710 392 N HA 0.406 5.146 4.740 -0.001 0.000 0.257 392 N C -2.883 172.442 175.510 -0.307 0.000 1.327 392 N CA -1.294 51.637 53.050 -0.198 0.000 0.861 392 N CB 1.539 39.989 38.487 -0.062 0.000 1.532 392 N HN -0.247 nan 8.380 nan 0.000 0.499 393 P HA 0.193 nan 4.420 nan 0.000 0.261 393 P C -0.763 176.291 177.300 -0.410 0.000 1.352 393 P CA 0.143 62.969 63.100 -0.458 0.000 0.891 393 P CB -0.262 31.160 31.700 -0.463 0.000 1.383 394 F N 0.804 120.729 119.950 -0.042 0.000 2.666 394 F HA 0.280 4.806 4.527 -0.001 0.000 0.362 394 F C 1.126 176.842 175.800 -0.140 0.000 1.190 394 F CA -0.490 57.456 58.000 -0.090 0.000 1.328 394 F CB -0.544 38.401 39.000 -0.093 0.000 1.682 394 F HN -0.253 nan 8.300 nan 0.000 0.623 395 M N 0.914 120.510 119.600 -0.006 0.000 2.233 395 M HA 0.314 4.793 4.480 -0.001 0.000 0.355 395 M C -0.495 175.696 176.300 -0.182 0.000 1.191 395 M CA -0.438 54.796 55.300 -0.111 0.000 1.101 395 M CB 0.928 33.375 32.600 -0.256 0.000 1.592 395 M HN 0.105 nan 8.290 nan 0.000 0.461 396 F N 2.347 122.225 119.950 -0.120 0.000 2.412 396 F HA 0.357 4.884 4.527 -0.001 0.000 0.348 396 F C -0.378 175.263 175.800 -0.264 0.000 1.102 396 F CA 0.229 58.190 58.000 -0.066 0.000 1.196 396 F CB 0.371 39.353 39.000 -0.031 0.000 1.144 396 F HN 0.311 nan 8.300 nan 0.000 0.541 397 F N 1.734 121.788 119.950 0.175 0.000 2.469 397 F HA 0.338 4.864 4.527 -0.001 0.000 0.332 397 F C 0.319 176.167 175.800 0.081 0.000 1.103 397 F CA -1.106 56.957 58.000 0.105 0.000 0.979 397 F CB 1.028 40.068 39.000 0.067 0.000 1.137 397 F HN 0.321 nan 8.300 nan 0.000 0.463 398 E N 2.615 122.929 120.200 0.190 0.000 2.392 398 E HA -0.005 4.345 4.350 -0.001 0.000 0.264 398 E C 0.996 177.631 176.600 0.059 0.000 1.024 398 E CA -0.051 56.397 56.400 0.080 0.000 0.903 398 E CB 0.756 30.486 29.700 0.051 0.000 0.963 398 E HN 0.681 nan 8.360 nan 0.000 0.432 399 K N 2.434 122.770 120.400 -0.106 0.000 2.152 399 K HA -0.179 4.141 4.320 -0.001 0.000 0.206 399 K C 0.868 177.505 176.600 0.062 0.000 1.048 399 K CA 1.719 57.859 56.287 -0.245 0.000 0.933 399 K CB -0.010 31.858 32.500 -1.053 0.000 0.721 399 K HN 0.454 nan 8.250 nan 0.000 0.447 400 D N 1.374 121.813 120.400 0.064 0.000 2.348 400 D HA -0.164 4.475 4.640 -0.001 0.000 0.216 400 D C 0.962 177.343 176.300 0.136 0.000 0.970 400 D CA 0.745 54.824 54.000 0.132 0.000 0.889 400 D CB 0.020 40.872 40.800 0.087 0.000 0.912 400 D HN 0.508 nan 8.370 nan 0.000 0.524 401 E N 0.132 120.418 120.200 0.142 0.000 2.435 401 E HA 0.124 4.474 4.350 -0.001 0.000 0.195 401 E C 0.609 177.286 176.600 0.128 0.000 1.029 401 E CA -0.081 56.410 56.400 0.151 0.000 0.865 401 E CB 0.390 30.226 29.700 0.226 0.000 0.833 401 E HN 0.378 nan 8.360 nan 0.000 0.510 402 L N 1.677 122.995 121.223 0.158 0.000 2.418 402 L HA 0.196 4.535 4.340 -0.001 0.000 0.265 402 L C 0.477 177.415 176.870 0.113 0.000 1.143 402 L CA -0.360 54.557 54.840 0.129 0.000 0.809 402 L CB 0.531 42.732 42.059 0.236 0.000 1.124 402 L HN -0.129 nan 8.230 nan 0.000 0.456 403 K N 2.214 122.647 120.400 0.055 0.000 2.322 403 K HA 0.254 4.574 4.320 -0.001 0.000 0.283 403 K C -2.221 174.403 176.600 0.040 0.000 1.042 403 K CA -1.617 54.693 56.287 0.038 0.000 0.958 403 K CB 0.300 32.804 32.500 0.006 0.000 0.984 403 K HN 0.282 nan 8.250 nan 0.000 0.473 404 P HA -0.043 nan 4.420 nan 0.000 0.265 404 P C -0.831 176.456 177.300 -0.021 0.000 1.193 404 P CA 0.213 63.303 63.100 -0.015 0.000 0.765 404 P CB 0.708 32.398 31.700 -0.017 0.000 0.823 405 S N 0.794 116.470 115.700 -0.040 0.000 2.588 405 S HA 0.627 5.097 4.470 -0.001 0.000 0.269 405 S C 0.906 175.492 174.600 -0.023 0.000 1.157 405 S CA -0.258 57.935 58.200 -0.012 0.000 0.824 405 S CB 1.169 64.385 63.200 0.027 0.000 1.126 405 S HN 0.291 nan 8.310 nan 0.000 0.464 406 A N 0.657 123.477 122.820 -0.000 0.000 1.927 406 A HA -0.099 4.221 4.320 -0.001 0.000 0.220 406 A C 1.797 179.378 177.584 -0.005 0.000 1.185 406 A CA 2.202 54.234 52.037 -0.009 0.000 0.639 406 A CB -1.505 17.501 19.000 0.011 0.000 0.820 406 A HN 1.045 nan 8.150 nan 0.000 0.451 407 Y N 1.376 121.638 120.300 -0.062 0.000 2.163 407 Y HA -0.222 4.327 4.550 -0.001 0.000 0.288 407 Y C 3.050 178.897 175.900 -0.087 0.000 1.136 407 Y CA 2.655 60.726 58.100 -0.049 0.000 1.147 407 Y CB -0.458 37.990 38.460 -0.019 0.000 0.987 407 Y HN 0.493 nan 8.280 nan 0.000 0.509 408 T N -2.284 112.294 114.554 0.040 0.000 2.833 408 T HA -0.159 4.191 4.350 -0.001 0.000 0.269 408 T C 1.630 176.058 174.700 -0.454 0.000 1.054 408 T CA 1.416 63.361 62.100 -0.258 0.000 1.135 408 T CB -0.292 68.344 68.868 -0.387 0.000 0.869 408 T HN 0.271 nan 8.240 nan 0.000 0.466 409 E N 1.189 121.215 120.200 -0.291 0.000 2.072 409 E HA -0.095 4.255 4.350 -0.001 0.000 0.191 409 E C 2.230 178.696 176.600 -0.223 0.000 0.985 409 E CA 1.344 57.589 56.400 -0.258 0.000 0.801 409 E CB -0.390 29.212 29.700 -0.163 0.000 0.750 409 E HN 0.631 nan 8.360 nan 0.000 0.452 410 E N 0.934 121.002 120.200 -0.220 0.000 2.077 410 E HA -0.113 4.237 4.350 -0.001 0.000 0.193 410 E C 2.205 178.683 176.600 -0.204 0.000 0.989 410 E CA 0.751 57.016 56.400 -0.225 0.000 0.800 410 E CB -0.299 29.213 29.700 -0.315 0.000 0.746 410 E HN 0.172 nan 8.360 nan 0.000 0.452 411 L N 0.156 121.249 121.223 -0.216 0.000 2.042 411 L HA -0.212 4.127 4.340 -0.001 0.000 0.210 411 L C 2.508 179.386 176.870 0.012 0.000 1.076 411 L CA 1.570 56.384 54.840 -0.043 0.000 0.749 411 L CB -0.394 41.764 42.059 0.164 0.000 0.893 411 L HN 0.099 nan 8.230 nan 0.000 0.432 412 K N 0.081 120.394 120.400 -0.144 0.000 2.002 412 K HA -0.232 4.088 4.320 -0.001 0.000 0.209 412 K C 2.193 178.769 176.600 -0.041 0.000 1.048 412 K CA 1.339 57.561 56.287 -0.109 0.000 0.930 412 K CB -0.200 32.112 32.500 -0.313 0.000 0.714 412 K HN 0.133 nan 8.250 nan 0.000 0.438 413 K N 1.348 121.700 120.400 -0.080 0.000 2.160 413 K HA -0.196 4.124 4.320 -0.001 0.000 0.206 413 K C 1.732 178.317 176.600 -0.024 0.000 1.047 413 K CA 1.550 57.805 56.287 -0.053 0.000 0.930 413 K CB 0.042 32.498 32.500 -0.072 0.000 0.720 413 K HN 0.074 nan 8.250 nan 0.000 0.450 414 R N -1.151 119.339 120.500 -0.017 0.000 2.300 414 R HA 0.056 4.396 4.340 -0.001 0.000 0.199 414 R C 0.717 177.039 176.300 0.036 0.000 0.920 414 R CA 0.520 56.622 56.100 0.003 0.000 1.046 414 R CB 0.412 30.706 30.300 -0.008 0.000 0.984 414 R HN 0.449 nan 8.270 nan 0.000 0.493 415 G N 1.541 110.379 108.800 0.062 0.000 2.246 415 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.273 415 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.273 415 G C 0.276 175.248 174.900 0.119 0.000 1.055 415 G CA 0.187 45.345 45.100 0.097 0.000 0.851 415 G HN 0.269 nan 8.290 nan 0.000 0.500 416 M N -0.484 119.206 119.600 0.151 0.000 2.866 416 M HA 0.366 4.845 4.480 -0.001 0.000 0.319 416 M C 0.509 176.983 176.300 0.289 0.000 1.244 416 M CA -0.218 55.184 55.300 0.170 0.000 0.974 416 M CB 0.306 32.989 32.600 0.138 0.000 1.291 416 M HN 0.443 nan 8.290 nan 0.000 0.513 417 W N 0.000 121.323 121.300 0.039 0.000 2.388 417 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 417 W CA 0.000 57.374 57.345 0.048 0.000 1.226 417 W CB 0.000 29.483 29.460 0.038 0.000 1.126 417 W HN 0.000 nan 8.180 nan 0.000 0.535