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 3mm8_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 0.000 174.582 174.600 -0.030 0.000 1.055 1 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 1 S CB 0.000 63.182 63.200 -0.031 0.000 0.593 2 E N 1.594 121.773 120.200 -0.036 0.000 2.285 2 E HA 0.019 4.369 4.350 -0.001 0.000 0.194 2 E C 0.721 177.293 176.600 -0.047 0.000 0.997 2 E CA 1.308 57.685 56.400 -0.040 0.000 0.845 2 E CB 0.131 29.806 29.700 -0.042 0.000 0.782 2 E HN 0.745 nan 8.360 nan 0.000 0.491 3 T N -1.344 113.178 114.554 -0.054 0.000 3.504 3 T HA 0.237 4.587 4.350 -0.001 0.000 0.286 3 T C -2.225 172.436 174.700 -0.065 0.000 1.530 3 T CA -1.546 60.512 62.100 -0.069 0.000 1.652 3 T CB 1.352 70.163 68.868 -0.095 0.000 0.895 3 T HN -0.183 nan 8.240 nan 0.000 0.674 4 P HA -0.031 nan 4.420 nan 0.000 0.218 4 P C 1.383 178.670 177.300 -0.022 0.000 1.149 4 P CA 0.321 63.405 63.100 -0.027 0.000 0.817 4 P CB 0.225 31.919 31.700 -0.011 0.000 0.785 5 L N -0.996 120.216 121.223 -0.018 0.000 2.131 5 L HA -0.004 4.335 4.340 -0.001 0.000 0.206 5 L C 2.641 179.470 176.870 -0.068 0.000 1.087 5 L CA 1.457 56.305 54.840 0.013 0.000 0.767 5 L CB -1.686 40.430 42.059 0.095 0.000 0.917 5 L HN -0.094 nan 8.230 nan 0.000 0.441 6 L N -1.062 120.050 121.223 -0.185 0.000 2.240 6 L HA -0.115 4.225 4.340 -0.001 0.000 0.211 6 L C 1.933 178.685 176.870 -0.197 0.000 1.106 6 L CA 0.335 55.002 54.840 -0.287 0.000 0.793 6 L CB -0.440 41.410 42.059 -0.349 0.000 0.927 6 L HN 0.197 nan 8.230 nan 0.000 0.446 7 D N 0.144 120.467 120.400 -0.127 0.000 2.182 7 D HA -0.186 4.454 4.640 -0.001 0.000 0.201 7 D C 2.085 178.345 176.300 -0.067 0.000 0.986 7 D CA 0.880 54.824 54.000 -0.094 0.000 0.847 7 D CB -0.013 40.749 40.800 -0.064 0.000 0.942 7 D HN 0.192 nan 8.370 nan 0.000 0.467 8 E N 0.096 120.273 120.200 -0.039 0.000 2.209 8 E HA -0.107 4.242 4.350 -0.001 0.000 0.196 8 E C 1.855 178.454 176.600 -0.002 0.000 0.993 8 E CA 0.390 56.788 56.400 -0.003 0.000 0.819 8 E CB -0.067 29.653 29.700 0.034 0.000 0.745 8 E HN 0.401 nan 8.360 nan 0.000 0.477 9 L N 0.314 121.511 121.223 -0.043 0.000 2.611 9 L HA 0.064 4.404 4.340 -0.001 0.000 0.229 9 L C 1.591 178.398 176.870 -0.105 0.000 1.137 9 L CA 0.133 54.944 54.840 -0.048 0.000 0.901 9 L CB 0.023 42.036 42.059 -0.077 0.000 1.098 9 L HN -0.027 nan 8.230 nan 0.000 0.456 10 E N 0.048 120.191 120.200 -0.095 0.000 2.400 10 E HA 0.041 4.390 4.350 -0.001 0.000 0.195 10 E C 0.326 176.907 176.600 -0.032 0.000 1.012 10 E CA 0.050 56.401 56.400 -0.080 0.000 0.875 10 E CB 0.537 30.183 29.700 -0.089 0.000 0.859 10 E HN 0.398 nan 8.360 nan 0.000 0.498 11 K N 0.568 120.962 120.400 -0.011 0.000 2.138 11 K HA 0.391 4.710 4.320 -0.001 0.000 0.251 11 K C 0.295 176.919 176.600 0.041 0.000 1.015 11 K CA 0.274 56.569 56.287 0.012 0.000 0.917 11 K CB 0.986 33.496 32.500 0.017 0.000 1.021 11 K HN 0.119 nan 8.250 nan 0.000 0.485 12 G N 1.246 110.075 108.800 0.049 0.000 2.690 12 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.686 12 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.686 12 G C -1.763 173.192 174.900 0.091 0.000 1.277 12 G CA -0.729 44.419 45.100 0.079 0.000 0.799 12 G HN 0.501 nan 8.290 nan 0.000 0.613 13 P HA 0.048 nan 4.420 nan 0.000 0.221 13 P C 0.941 178.329 177.300 0.147 0.000 1.155 13 P CA 0.726 63.891 63.100 0.109 0.000 0.812 13 P CB 0.131 31.899 31.700 0.113 0.000 0.801 14 W N 4.224 125.539 121.300 0.025 0.000 2.210 14 W HA 0.127 4.787 4.660 -0.001 0.000 0.330 14 W C -2.096 174.444 176.519 0.035 0.000 1.334 14 W CA -1.422 55.943 57.345 0.033 0.000 1.227 14 W CB 0.238 29.727 29.460 0.048 0.000 1.178 14 W HN -0.041 nan 8.180 nan 0.000 0.560 15 P HA -0.070 nan 4.420 nan 0.000 0.266 15 P C -0.666 176.528 177.300 -0.177 0.000 1.195 15 P CA 0.250 63.103 63.100 -0.412 0.000 0.768 15 P CB 1.058 32.425 31.700 -0.556 0.000 0.838 16 S N 1.974 117.639 115.700 -0.060 0.000 2.457 16 S HA 0.305 4.775 4.470 -0.001 0.000 0.289 16 S C 1.126 175.738 174.600 0.021 0.000 1.163 16 S CA -0.868 57.336 58.200 0.007 0.000 1.078 16 S CB -0.235 62.915 63.200 -0.083 0.000 0.987 16 S HN 0.373 nan 8.310 nan 0.000 0.482 17 F N 4.578 124.571 119.950 0.071 0.000 2.269 17 F HA 0.025 4.552 4.527 -0.001 0.000 0.301 17 F C 1.506 177.334 175.800 0.046 0.000 1.082 17 F CA 0.859 58.900 58.000 0.069 0.000 1.360 17 F CB -0.840 38.224 39.000 0.108 0.000 1.041 17 F HN 0.397 nan 8.300 nan 0.000 0.512 18 V N 1.352 120.783 119.914 -0.805 0.000 2.295 18 V HA -0.297 3.823 4.120 -0.001 0.000 0.246 18 V C 2.726 178.684 176.094 -0.226 0.000 1.049 18 V CA 2.303 64.266 62.300 -0.561 0.000 1.024 18 V CB -0.873 30.577 31.823 -0.621 0.000 0.648 18 V HN 0.440 nan 8.190 nan 0.000 0.447 19 K N -0.099 120.193 120.400 -0.181 0.000 2.044 19 K HA -0.267 4.052 4.320 -0.001 0.000 0.210 19 K C 2.190 178.760 176.600 -0.050 0.000 1.049 19 K CA 1.913 58.141 56.287 -0.097 0.000 0.927 19 K CB -0.162 32.287 32.500 -0.085 0.000 0.713 19 K HN 0.408 nan 8.250 nan 0.000 0.443 20 E N 0.782 120.972 120.200 -0.017 0.000 2.070 20 E HA -0.219 4.131 4.350 -0.001 0.000 0.197 20 E C 2.109 178.738 176.600 0.049 0.000 1.004 20 E CA 1.445 57.864 56.400 0.031 0.000 0.805 20 E CB -0.322 29.430 29.700 0.086 0.000 0.744 20 E HN 0.479 nan 8.360 nan 0.000 0.451 21 I N 0.829 121.433 120.570 0.057 0.000 2.202 21 I HA -0.261 3.909 4.170 -0.001 0.000 0.242 21 I C 2.429 178.562 176.117 0.026 0.000 1.091 21 I CA 1.170 62.513 61.300 0.072 0.000 1.368 21 I CB -0.225 37.828 38.000 0.089 0.000 1.058 21 I HN 0.026 nan 8.210 nan 0.000 0.410 22 K N 0.779 121.169 120.400 -0.016 0.000 2.057 22 K HA -0.227 4.093 4.320 -0.001 0.000 0.207 22 K C 2.197 178.785 176.600 -0.020 0.000 1.049 22 K CA 1.265 57.535 56.287 -0.028 0.000 0.931 22 K CB -0.174 32.294 32.500 -0.053 0.000 0.714 22 K HN 0.205 nan 8.250 nan 0.000 0.440 23 K N 0.739 121.127 120.400 -0.019 0.000 2.032 23 K HA -0.157 4.162 4.320 -0.001 0.000 0.209 23 K C 1.930 178.524 176.600 -0.009 0.000 1.048 23 K CA 1.904 58.180 56.287 -0.018 0.000 0.927 23 K CB -0.086 32.402 32.500 -0.020 0.000 0.712 23 K HN 0.062 nan 8.250 nan 0.000 0.441 24 T N 0.931 115.491 114.554 0.009 0.000 2.684 24 T HA -0.164 4.186 4.350 -0.001 0.000 0.267 24 T C 1.898 176.598 174.700 0.002 0.000 1.036 24 T CA 1.483 63.593 62.100 0.017 0.000 1.148 24 T CB -0.385 68.517 68.868 0.057 0.000 0.863 24 T HN 0.438 nan 8.240 nan 0.000 0.436 25 A N 1.668 124.492 122.820 0.007 0.000 1.865 25 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 25 A C 2.218 179.790 177.584 -0.019 0.000 1.191 25 A CA 1.960 53.995 52.037 -0.003 0.000 0.623 25 A CB -0.716 18.282 19.000 -0.003 0.000 0.826 25 A HN 0.597 nan 8.150 nan 0.000 0.444 26 E N -0.335 119.852 120.200 -0.022 0.000 2.077 26 E HA -0.147 4.202 4.350 -0.001 0.000 0.193 26 E C 1.913 178.494 176.600 -0.032 0.000 0.989 26 E CA 1.374 57.757 56.400 -0.028 0.000 0.800 26 E CB -0.261 29.422 29.700 -0.029 0.000 0.746 26 E HN 0.635 nan 8.360 nan 0.000 0.452 27 L N 0.003 121.206 121.223 -0.033 0.000 2.270 27 L HA -0.021 4.318 4.340 -0.001 0.000 0.210 27 L C 2.370 179.209 176.870 -0.050 0.000 1.104 27 L CA 0.175 54.992 54.840 -0.039 0.000 0.804 27 L CB -0.153 41.885 42.059 -0.035 0.000 0.937 27 L HN 0.201 nan 8.230 nan 0.000 0.450 28 M N -0.256 119.312 119.600 -0.053 0.000 2.156 28 M HA -0.145 4.334 4.480 -0.001 0.000 0.264 28 M C 2.030 178.287 176.300 -0.071 0.000 1.067 28 M CA 1.643 56.898 55.300 -0.075 0.000 1.131 28 M CB -0.710 31.843 32.600 -0.079 0.000 1.368 28 M HN 0.259 nan 8.290 nan 0.000 0.416 29 E N 0.035 120.203 120.200 -0.053 0.000 2.072 29 E HA -0.198 4.152 4.350 -0.001 0.000 0.191 29 E C 2.085 178.656 176.600 -0.049 0.000 0.985 29 E CA 1.050 57.422 56.400 -0.048 0.000 0.801 29 E CB -0.059 29.619 29.700 -0.037 0.000 0.750 29 E HN 0.409 nan 8.360 nan 0.000 0.452 30 K N 0.759 121.131 120.400 -0.046 0.000 2.057 30 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 30 K C 2.162 178.731 176.600 -0.052 0.000 1.050 30 K CA 1.092 57.352 56.287 -0.044 0.000 0.935 30 K CB -0.096 32.380 32.500 -0.040 0.000 0.715 30 K HN 0.072 nan 8.250 nan 0.000 0.439 31 A N 1.084 123.867 122.820 -0.061 0.000 1.908 31 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 31 A C 2.309 179.845 177.584 -0.080 0.000 1.181 31 A CA 2.055 54.048 52.037 -0.073 0.000 0.627 31 A CB -0.850 18.097 19.000 -0.087 0.000 0.818 31 A HN 0.487 nan 8.150 nan 0.000 0.445 32 A N -0.557 122.213 122.820 -0.083 0.000 2.015 32 A HA 0.265 4.584 4.320 -0.001 0.000 0.219 32 A C 2.376 179.921 177.584 -0.065 0.000 1.163 32 A CA 1.730 53.717 52.037 -0.084 0.000 0.646 32 A CB -0.736 18.213 19.000 -0.085 0.000 0.806 32 A HN 1.029 nan 8.150 nan 0.000 0.448 33 A N -0.237 122.550 122.820 -0.055 0.000 2.014 33 A HA -0.037 4.282 4.320 -0.001 0.000 0.218 33 A C 1.686 179.244 177.584 -0.043 0.000 1.163 33 A CA 1.274 53.284 52.037 -0.044 0.000 0.652 33 A CB -0.298 18.679 19.000 -0.038 0.000 0.808 33 A HN 0.588 nan 8.150 nan 0.000 0.449 34 E N -1.256 118.916 120.200 -0.047 0.000 2.489 34 E HA 0.265 4.615 4.350 -0.001 0.000 0.193 34 E C 1.031 177.602 176.600 -0.048 0.000 1.057 34 E CA 0.267 56.640 56.400 -0.044 0.000 0.866 34 E CB -0.070 29.604 29.700 -0.044 0.000 0.916 34 E HN 0.697 nan 8.360 nan 0.000 0.500 35 G N 1.994 110.761 108.800 -0.055 0.000 2.143 35 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.249 35 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.249 35 G C 0.068 174.924 174.900 -0.073 0.000 0.981 35 G CA -0.013 45.052 45.100 -0.059 0.000 0.665 35 G HN 0.166 nan 8.290 nan 0.000 0.528 36 K N 0.364 120.714 120.400 -0.083 0.000 2.355 36 K HA 0.251 4.571 4.320 -0.001 0.000 0.270 36 K C -0.077 176.440 176.600 -0.139 0.000 1.003 36 K CA -0.285 55.940 56.287 -0.104 0.000 0.957 36 K CB 0.494 32.931 32.500 -0.105 0.000 0.939 36 K HN 0.110 nan 8.250 nan 0.000 0.482 37 D N 2.815 123.114 120.400 -0.168 0.000 2.441 37 D HA 0.071 4.710 4.640 -0.001 0.000 0.243 37 D C -1.309 174.797 176.300 -0.324 0.000 1.257 37 D CA 0.017 53.877 54.000 -0.235 0.000 1.027 37 D CB 0.031 40.682 40.800 -0.249 0.000 1.084 37 D HN 0.030 nan 8.370 nan 0.000 0.514 38 V N 5.910 125.647 119.914 -0.294 0.000 2.409 38 V HA 0.168 4.288 4.120 -0.001 0.000 0.290 38 V C 1.116 177.013 176.094 -0.329 0.000 1.017 38 V CA -0.780 61.321 62.300 -0.332 0.000 0.841 38 V CB 1.757 33.436 31.823 -0.240 0.000 1.003 38 V HN 0.316 nan 8.190 nan 0.000 0.426 39 K N 3.302 123.424 120.400 -0.463 0.000 2.228 39 K HA 0.247 4.566 4.320 -0.001 0.000 0.202 39 K C 0.536 176.998 176.600 -0.230 0.000 1.051 39 K CA 1.076 57.110 56.287 -0.422 0.000 0.960 39 K CB 0.242 32.222 32.500 -0.867 0.000 0.743 39 K HN 0.513 nan 8.250 nan 0.000 0.458 40 M N 1.483 120.935 119.600 -0.245 0.000 3.003 40 M HA 0.152 4.632 4.480 -0.001 0.000 0.221 40 M C -1.996 174.240 176.300 -0.106 0.000 1.126 40 M CA -1.485 53.750 55.300 -0.108 0.000 0.778 40 M CB 1.343 33.881 32.600 -0.104 0.000 1.380 40 M HN -0.211 nan 8.290 nan 0.000 0.508 41 P HA -0.081 nan 4.420 nan 0.000 0.220 41 P C 0.473 177.752 177.300 -0.035 0.000 1.148 41 P CA 1.272 64.326 63.100 -0.077 0.000 0.803 41 P CB 0.165 31.824 31.700 -0.069 0.000 0.782 42 K N -1.038 119.358 120.400 -0.006 0.000 2.374 42 K HA 0.207 4.526 4.320 -0.001 0.000 0.196 42 K C 2.080 178.708 176.600 0.046 0.000 1.023 42 K CA 0.333 56.626 56.287 0.011 0.000 1.103 42 K CB -0.367 32.137 32.500 0.008 0.000 0.848 42 K HN 0.057 nan 8.250 nan 0.000 0.528 43 G N 1.653 110.509 108.800 0.094 0.000 2.446 43 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.217 43 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.217 43 G C 1.576 176.603 174.900 0.212 0.000 1.168 43 G CA 1.064 46.307 45.100 0.239 0.000 0.771 43 G HN 0.338 nan 8.290 nan 0.000 0.551 44 A N 0.549 123.464 122.820 0.158 0.000 1.897 44 A HA 0.078 4.397 4.320 -0.001 0.000 0.215 44 A C 2.310 179.930 177.584 0.061 0.000 1.181 44 A CA 1.800 53.923 52.037 0.142 0.000 0.620 44 A CB -0.402 18.663 19.000 0.109 0.000 0.821 44 A HN 0.361 nan 8.150 nan 0.000 0.443 45 R N -0.320 120.196 120.500 0.026 0.000 2.081 45 R HA -0.083 4.256 4.340 -0.001 0.000 0.235 45 R C 2.162 178.444 176.300 -0.030 0.000 1.131 45 R CA 1.718 57.814 56.100 -0.007 0.000 0.960 45 R CB -0.744 29.548 30.300 -0.014 0.000 0.856 45 R HN 0.419 nan 8.270 nan 0.000 0.436 46 G N 1.248 110.025 108.800 -0.038 0.000 2.422 46 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.218 46 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.218 46 G C 1.363 176.176 174.900 -0.145 0.000 1.146 46 G CA 0.507 45.553 45.100 -0.089 0.000 0.769 46 G HN 0.274 nan 8.290 nan 0.000 0.547 47 L N 0.020 121.152 121.223 -0.151 0.000 2.046 47 L HA 0.010 4.350 4.340 -0.001 0.000 0.208 47 L C 2.707 179.560 176.870 -0.028 0.000 1.077 47 L CA 1.657 56.424 54.840 -0.121 0.000 0.747 47 L CB -0.677 41.372 42.059 -0.017 0.000 0.896 47 L HN 0.264 nan 8.230 nan 0.000 0.432 48 L N 0.621 121.836 121.223 -0.014 0.000 1.989 48 L HA -0.257 4.083 4.340 -0.001 0.000 0.211 48 L C 2.624 179.459 176.870 -0.058 0.000 1.071 48 L CA 1.975 56.802 54.840 -0.022 0.000 0.749 48 L CB -0.506 41.535 42.059 -0.029 0.000 0.890 48 L HN 0.148 nan 8.230 nan 0.000 0.431 49 K N -0.904 119.451 120.400 -0.075 0.000 2.044 49 K HA -0.293 4.026 4.320 -0.001 0.000 0.210 49 K C 2.178 178.703 176.600 -0.125 0.000 1.049 49 K CA 2.107 58.338 56.287 -0.094 0.000 0.927 49 K CB -0.315 32.130 32.500 -0.092 0.000 0.713 49 K HN 0.494 nan 8.250 nan 0.000 0.443 50 Q N 0.685 120.390 119.800 -0.158 0.000 2.084 50 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 50 Q C 2.056 177.974 176.000 -0.136 0.000 0.978 50 Q CA 1.274 56.939 55.803 -0.230 0.000 0.844 50 Q CB -0.061 28.469 28.738 -0.347 0.000 0.898 50 Q HN 0.218 nan 8.270 nan 0.000 0.426 51 L N 0.837 122.039 121.223 -0.035 0.000 2.093 51 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 51 L C 2.134 179.053 176.870 0.082 0.000 1.085 51 L CA 2.078 56.972 54.840 0.090 0.000 0.755 51 L CB -0.482 41.654 42.059 0.129 0.000 0.904 51 L HN 0.290 nan 8.230 nan 0.000 0.435 52 E N 0.119 120.298 120.200 -0.034 0.000 2.051 52 E HA -0.229 4.121 4.350 -0.001 0.000 0.192 52 E C 2.093 178.715 176.600 0.037 0.000 0.991 52 E CA 2.007 58.384 56.400 -0.039 0.000 0.799 52 E CB -0.435 29.221 29.700 -0.073 0.000 0.748 52 E HN 0.583 nan 8.360 nan 0.000 0.449 53 I N 0.115 120.664 120.570 -0.036 0.000 2.264 53 I HA -0.254 3.916 4.170 -0.001 0.000 0.248 53 I C 2.300 178.427 176.117 0.017 0.000 1.111 53 I CA 1.154 62.409 61.300 -0.075 0.000 1.382 53 I CB -0.206 37.640 38.000 -0.256 0.000 1.060 53 I HN 0.060 nan 8.210 nan 0.000 0.418 54 S N -0.644 115.109 115.700 0.089 0.000 2.402 54 S HA -0.129 4.341 4.470 -0.001 0.000 0.229 54 S C 1.890 176.627 174.600 0.228 0.000 1.021 54 S CA 1.026 59.361 58.200 0.225 0.000 0.974 54 S CB -0.231 63.112 63.200 0.238 0.000 0.800 54 S HN 0.405 nan 8.310 nan 0.000 0.484 55 Y N 1.335 121.671 120.300 0.061 0.000 2.220 55 Y HA -0.095 4.455 4.550 -0.001 0.000 0.291 55 Y C 2.441 178.370 175.900 0.048 0.000 1.129 55 Y CA 1.211 59.349 58.100 0.063 0.000 1.161 55 Y CB -0.039 38.461 38.460 0.066 0.000 0.997 55 Y HN 0.086 nan 8.280 nan 0.000 0.522 56 K N 0.571 121.083 120.400 0.187 0.000 2.057 56 K HA -0.175 4.144 4.320 -0.001 0.000 0.207 56 K C 1.035 177.684 176.600 0.082 0.000 1.049 56 K CA 2.179 58.529 56.287 0.105 0.000 0.931 56 K CB -0.166 32.375 32.500 0.069 0.000 0.714 56 K HN 0.141 nan 8.250 nan 0.000 0.440 57 D N 0.126 120.586 120.400 0.100 0.000 2.348 57 D HA 0.013 4.653 4.640 -0.001 0.000 0.211 57 D C -0.209 176.124 176.300 0.056 0.000 0.998 57 D CA 0.348 54.406 54.000 0.096 0.000 0.873 57 D CB 0.255 41.163 40.800 0.180 0.000 0.925 57 D HN 0.221 nan 8.370 nan 0.000 0.524 58 K N 0.176 120.598 120.400 0.037 0.000 3.088 58 K HA -0.252 4.067 4.320 -0.001 0.000 0.273 58 K C 0.014 176.609 176.600 -0.008 0.000 1.111 58 K CA 0.788 57.066 56.287 -0.014 0.000 0.803 58 K CB -1.680 30.807 32.500 -0.021 0.000 1.226 58 K HN 0.396 nan 8.250 nan 0.000 0.485 59 K N -1.545 118.866 120.400 0.018 0.000 2.509 59 K HA 0.453 4.772 4.320 -0.001 0.000 0.266 59 K C -0.403 176.205 176.600 0.013 0.000 0.987 59 K CA -0.991 55.291 56.287 -0.009 0.000 0.868 59 K CB 1.973 34.435 32.500 -0.063 0.000 1.421 59 K HN -0.077 nan 8.250 nan 0.000 0.444 60 T N -0.163 114.391 114.554 -0.001 0.000 2.900 60 T HA 0.059 4.409 4.350 -0.001 0.000 0.307 60 T C 0.057 174.669 174.700 -0.147 0.000 1.065 60 T CA -0.001 62.119 62.100 0.034 0.000 1.105 60 T CB 0.107 69.052 68.868 0.129 0.000 0.979 60 T HN 0.651 nan 8.240 nan 0.000 0.544 61 H N 2.381 121.347 119.070 -0.174 0.000 2.662 61 H HA 0.175 4.730 4.556 -0.001 0.000 0.268 61 H C -0.699 174.419 175.328 -0.350 0.000 1.152 61 H CA -0.337 55.553 56.048 -0.264 0.000 1.072 61 H CB 0.256 29.822 29.762 -0.327 0.000 1.660 61 H HN 0.576 nan 8.280 nan 0.000 0.584 62 W N 3.293 124.667 121.300 0.124 0.000 2.417 62 W HA 0.271 4.931 4.660 -0.001 0.000 0.317 62 W C 0.462 177.038 176.519 0.096 0.000 1.121 62 W CA -0.828 56.589 57.345 0.120 0.000 1.208 62 W CB 1.151 30.676 29.460 0.109 0.000 1.253 62 W HN 0.015 nan 8.180 nan 0.000 0.533 63 K N 1.173 121.806 120.400 0.389 0.000 2.245 63 K HA 0.418 4.737 4.320 -0.001 0.000 0.234 63 K C -0.158 176.602 176.600 0.266 0.000 1.021 63 K CA -1.019 55.432 56.287 0.273 0.000 0.898 63 K CB 0.773 33.413 32.500 0.234 0.000 1.163 63 K HN 0.390 nan 8.250 nan 0.000 0.459 64 H N 0.029 119.197 119.070 0.164 0.000 3.070 64 H HA -0.004 4.551 4.556 -0.001 0.000 0.313 64 H C 0.288 175.716 175.328 0.167 0.000 0.997 64 H CA 1.045 57.176 56.048 0.139 0.000 1.438 64 H CB 0.592 30.403 29.762 0.081 0.000 1.455 64 H HN 0.766 nan 8.280 nan 0.000 0.575 65 G N 2.321 111.299 108.800 0.296 0.000 2.448 65 G HA2 0.363 4.322 3.960 -0.001 0.000 0.285 65 G HA3 0.363 4.322 3.960 -0.001 0.000 0.285 65 G C 0.358 175.404 174.900 0.244 0.000 1.176 65 G CA -0.155 45.185 45.100 0.400 0.000 0.852 65 G HN 0.667 nan 8.290 nan 0.000 0.530 66 G N -0.504 108.412 108.800 0.194 0.000 2.569 66 G HA2 0.405 4.365 3.960 -0.001 0.000 0.249 66 G HA3 0.405 4.365 3.960 -0.001 0.000 0.249 66 G C -0.131 174.847 174.900 0.131 0.000 1.216 66 G CA -0.608 44.545 45.100 0.087 0.000 0.845 66 G HN 0.612 nan 8.290 nan 0.000 0.568 67 I N 0.517 121.120 120.570 0.055 0.000 2.371 67 I HA 0.352 4.522 4.170 -0.001 0.000 0.290 67 I C 0.117 176.222 176.117 -0.020 0.000 1.028 67 I CA -0.005 61.308 61.300 0.022 0.000 1.345 67 I CB 1.448 39.460 38.000 0.021 0.000 1.407 67 I HN 0.179 nan 8.210 nan 0.000 0.501 68 V N 5.921 125.793 119.914 -0.071 0.000 3.130 68 V HA 0.844 4.963 4.120 -0.001 0.000 0.310 68 V C -0.812 175.219 176.094 -0.104 0.000 1.158 68 V CA -0.033 62.194 62.300 -0.121 0.000 1.029 68 V CB 2.628 34.285 31.823 -0.278 0.000 1.057 68 V HN 0.898 nan 8.190 nan 0.000 0.436 69 S N 2.106 117.750 115.700 -0.094 0.000 2.615 69 S HA 0.654 5.123 4.470 -0.001 0.000 0.268 69 S C -0.923 173.620 174.600 -0.096 0.000 1.146 69 S CA -0.179 57.974 58.200 -0.078 0.000 0.818 69 S CB 1.010 64.180 63.200 -0.049 0.000 1.111 69 S HN 1.891 nan 8.310 nan 0.000 0.465 70 V N -0.303 119.525 119.914 -0.144 0.000 2.743 70 V HA 0.778 4.898 4.120 -0.001 0.000 0.301 70 V C 0.351 176.304 176.094 -0.235 0.000 1.057 70 V CA -0.932 61.233 62.300 -0.225 0.000 1.006 70 V CB 1.010 32.559 31.823 -0.458 0.000 1.024 70 V HN 0.888 nan 8.190 nan 0.000 0.473 71 V N 4.396 124.199 119.914 -0.186 0.000 2.509 71 V HA 0.437 4.557 4.120 -0.001 0.000 0.297 71 V C 1.646 177.613 176.094 -0.211 0.000 1.014 71 V CA 1.612 63.829 62.300 -0.138 0.000 1.127 71 V CB -0.521 31.256 31.823 -0.076 0.000 0.925 71 V HN 1.727 nan 8.190 nan 0.000 0.480 72 G N 3.847 112.576 108.800 -0.117 0.000 2.213 72 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.226 72 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.226 72 G C -0.187 174.790 174.900 0.128 0.000 0.992 72 G CA -0.223 44.845 45.100 -0.053 0.000 0.632 72 G HN 0.536 nan 8.290 nan 0.000 0.511 73 Y N -0.045 120.166 120.300 -0.148 0.000 2.468 73 Y HA 0.665 5.215 4.550 -0.001 0.000 0.342 73 Y C 1.225 177.056 175.900 -0.115 0.000 1.021 73 Y CA -1.073 56.939 58.100 -0.146 0.000 1.079 73 Y CB 1.836 40.155 38.460 -0.234 0.000 1.226 73 Y HN 0.141 nan 8.280 nan 0.000 0.460 74 G N -0.084 108.747 108.800 0.050 0.000 3.192 74 G HA2 0.436 4.395 3.960 -0.001 0.000 0.239 74 G HA3 0.436 4.395 3.960 -0.001 0.000 0.239 74 G C 0.240 175.120 174.900 -0.034 0.000 1.084 74 G CA 0.299 45.392 45.100 -0.012 0.000 0.784 74 G HN 0.877 nan 8.290 nan 0.000 0.540 75 G N -2.813 105.965 108.800 -0.036 0.000 2.695 75 G HA2 0.559 4.519 3.960 -0.001 0.000 0.290 75 G HA3 0.559 4.519 3.960 -0.001 0.000 0.290 75 G C 0.536 175.408 174.900 -0.047 0.000 1.410 75 G CA -0.157 44.905 45.100 -0.063 0.000 0.844 75 G HN 1.189 nan 8.290 nan 0.000 0.478 76 G N -2.048 106.719 108.800 -0.055 0.000 2.194 76 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.236 76 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.236 76 G C -0.015 174.861 174.900 -0.039 0.000 0.987 76 G CA 0.476 45.549 45.100 -0.045 0.000 0.635 76 G HN 1.581 nan 8.290 nan 0.000 0.520 77 V N 2.661 122.551 119.914 -0.039 0.000 2.531 77 V HA 0.598 4.718 4.120 -0.001 0.000 0.301 77 V C -0.132 175.933 176.094 -0.049 0.000 1.034 77 V CA -1.026 61.249 62.300 -0.042 0.000 0.865 77 V CB 1.822 33.614 31.823 -0.051 0.000 0.995 77 V HN 0.249 nan 8.190 nan 0.000 0.424 78 I N 4.008 124.557 120.570 -0.035 0.000 2.321 78 I HA 0.417 4.586 4.170 -0.001 0.000 0.291 78 I C 0.994 177.105 176.117 -0.010 0.000 0.998 78 I CA -0.047 61.239 61.300 -0.023 0.000 1.227 78 I CB 1.210 39.199 38.000 -0.019 0.000 1.368 78 I HN 0.700 nan 8.210 nan 0.000 0.466 79 G N 5.772 114.557 108.800 -0.025 0.000 2.406 79 G HA2 0.397 4.356 3.960 -0.001 0.000 0.251 79 G HA3 0.397 4.356 3.960 -0.001 0.000 0.251 79 G C -0.186 174.830 174.900 0.194 0.000 1.271 79 G CA -0.202 44.915 45.100 0.029 0.000 0.859 79 G HN 0.565 nan 8.290 nan 0.000 0.540 80 R N 1.157 121.782 120.500 0.210 0.000 2.522 80 R HA 0.509 4.849 4.340 -0.001 0.000 0.283 80 R C -1.971 174.277 176.300 -0.087 0.000 1.074 80 R CA -0.931 55.199 56.100 0.050 0.000 0.925 80 R CB 0.884 31.085 30.300 -0.164 0.000 1.205 80 R HN 0.534 nan 8.270 nan 0.000 0.436 81 Y N 0.823 121.310 120.300 0.313 0.000 2.462 81 Y HA 0.509 5.059 4.550 -0.001 0.000 0.346 81 Y C 0.158 176.385 175.900 0.545 0.000 0.976 81 Y CA -0.660 57.669 58.100 0.381 0.000 1.044 81 Y CB 2.632 41.241 38.460 0.248 0.000 1.230 81 Y HN 0.556 nan 8.280 nan 0.000 0.455 82 S N 0.997 117.045 115.700 0.579 0.000 2.525 82 S HA 0.134 4.604 4.470 -0.001 0.000 0.278 82 S C 0.510 175.210 174.600 0.165 0.000 1.234 82 S CA -0.767 57.559 58.200 0.210 0.000 1.058 82 S CB 0.386 63.510 63.200 -0.127 0.000 0.983 82 S HN 0.768 nan 8.310 nan 0.000 0.495 83 D N 3.844 124.306 120.400 0.104 0.000 2.363 83 D HA -0.021 4.619 4.640 -0.001 0.000 0.226 83 D C 0.678 177.026 176.300 0.080 0.000 1.020 83 D CA 0.554 54.617 54.000 0.106 0.000 0.892 83 D CB -0.272 40.584 40.800 0.094 0.000 0.900 83 D HN 0.511 nan 8.370 nan 0.000 0.531 84 L N -0.010 121.223 121.223 0.017 0.000 2.984 84 L HA 0.428 4.767 4.340 -0.001 0.000 0.246 84 L C 2.051 178.911 176.870 -0.017 0.000 1.268 84 L CA -0.356 54.465 54.840 -0.032 0.000 1.054 84 L CB 0.483 42.451 42.059 -0.152 0.000 1.393 84 L HN 0.135 nan 8.230 nan 0.000 0.532 85 G N 1.164 109.989 108.800 0.042 0.000 2.586 85 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.218 85 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.218 85 G C 1.431 176.353 174.900 0.037 0.000 1.216 85 G CA 1.185 46.327 45.100 0.069 0.000 0.786 85 G HN 0.548 nan 8.290 nan 0.000 0.583 86 E N 0.452 120.670 120.200 0.029 0.000 2.150 86 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 86 E C 2.256 178.855 176.600 -0.001 0.000 0.985 86 E CA 1.234 57.644 56.400 0.016 0.000 0.814 86 E CB -0.662 29.049 29.700 0.017 0.000 0.752 86 E HN 0.662 nan 8.360 nan 0.000 0.466 87 Q N 0.495 120.287 119.800 -0.014 0.000 2.046 87 Q HA 0.015 4.355 4.340 -0.001 0.000 0.200 87 Q C 0.589 176.564 176.000 -0.040 0.000 0.975 87 Q CA 0.911 56.695 55.803 -0.031 0.000 0.836 87 Q CB 0.238 28.947 28.738 -0.048 0.000 0.896 87 Q HN 0.277 nan 8.270 nan 0.000 0.428 88 I N 1.667 122.208 120.570 -0.048 0.000 2.621 88 I HA 0.180 4.350 4.170 -0.001 0.000 0.276 88 I C -1.980 174.123 176.117 -0.024 0.000 1.118 88 I CA -1.576 59.692 61.300 -0.054 0.000 1.159 88 I CB 1.524 39.463 38.000 -0.103 0.000 1.357 88 I HN 0.023 nan 8.210 nan 0.000 0.513 89 P HA -0.165 nan 4.420 nan 0.000 0.223 89 P C 1.099 178.417 177.300 0.031 0.000 1.151 89 P CA 1.212 64.321 63.100 0.015 0.000 0.787 89 P CB 0.152 31.857 31.700 0.008 0.000 0.788 90 E N 0.865 121.080 120.200 0.026 0.000 2.409 90 E HA -0.061 4.289 4.350 -0.001 0.000 0.198 90 E C 1.340 178.006 176.600 0.110 0.000 1.024 90 E CA 1.171 57.608 56.400 0.062 0.000 0.861 90 E CB -0.783 28.944 29.700 0.045 0.000 0.788 90 E HN 0.284 nan 8.360 nan 0.000 0.521 91 V N -2.140 117.807 119.914 0.055 0.000 3.253 91 V HA 0.179 4.298 4.120 -0.001 0.000 0.320 91 V C 1.881 178.095 176.094 0.200 0.000 1.442 91 V CA 0.213 62.554 62.300 0.067 0.000 1.097 91 V CB 0.217 31.893 31.823 -0.244 0.000 1.008 91 V HN 0.090 nan 8.190 nan 0.000 0.463 92 E N 1.475 121.782 120.200 0.179 0.000 2.049 92 E HA -0.214 4.135 4.350 -0.001 0.000 0.198 92 E C 0.440 177.292 176.600 0.420 0.000 1.007 92 E CA 1.404 57.964 56.400 0.266 0.000 0.809 92 E CB -0.172 29.643 29.700 0.191 0.000 0.749 92 E HN 0.843 nan 8.360 nan 0.000 0.450 93 H N -1.621 117.491 119.070 0.071 0.000 2.467 93 H HA 0.309 4.864 4.556 -0.001 0.000 0.326 93 H C -1.369 173.890 175.328 -0.114 0.000 1.094 93 H CA -0.634 55.256 56.048 -0.263 0.000 1.253 93 H CB 0.997 30.617 29.762 -0.236 0.000 1.439 93 H HN 0.098 nan 8.280 nan 0.000 0.479 94 F N 4.114 123.782 119.950 -0.471 0.000 2.946 94 F HA 0.123 4.650 4.527 -0.001 0.000 0.375 94 F C -0.734 174.873 175.800 -0.322 0.000 1.320 94 F CA -0.580 57.275 58.000 -0.241 0.000 1.181 94 F CB -0.045 38.977 39.000 0.036 0.000 2.051 94 F HN 0.603 nan 8.300 nan 0.000 0.622 95 H N 0.798 119.787 119.070 -0.136 0.000 2.505 95 H HA 0.389 4.944 4.556 -0.001 0.000 0.351 95 H C 0.104 175.370 175.328 -0.104 0.000 1.151 95 H CA -0.272 55.697 56.048 -0.132 0.000 1.339 95 H CB 1.382 31.090 29.762 -0.089 0.000 1.483 95 H HN 0.160 nan 8.280 nan 0.000 0.558 96 T N 2.999 117.580 114.554 0.045 0.000 2.795 96 T HA 0.381 4.731 4.350 -0.001 0.000 0.282 96 T C 0.463 175.165 174.700 0.003 0.000 0.980 96 T CA -0.607 61.489 62.100 -0.007 0.000 1.012 96 T CB 0.362 69.199 68.868 -0.053 0.000 0.936 96 T HN 0.306 nan 8.240 nan 0.000 0.457 97 M N 3.616 123.199 119.600 -0.027 0.000 2.167 97 M HA 0.442 4.921 4.480 -0.001 0.000 0.333 97 M C 0.046 176.241 176.300 -0.175 0.000 1.030 97 M CA -0.583 54.687 55.300 -0.050 0.000 0.963 97 M CB 1.805 34.431 32.600 0.042 0.000 1.589 97 M HN 0.241 nan 8.290 nan 0.000 0.431 98 R N 3.327 123.743 120.500 -0.140 0.000 2.202 98 R HA 0.531 4.871 4.340 -0.001 0.000 0.334 98 R C -0.859 175.335 176.300 -0.176 0.000 1.036 98 R CA -0.507 55.492 56.100 -0.167 0.000 0.878 98 R CB 0.981 31.222 30.300 -0.098 0.000 1.067 98 R HN 0.535 nan 8.270 nan 0.000 0.457 99 I N 2.565 122.966 120.570 -0.281 0.000 2.354 99 I HA 0.143 4.312 4.170 -0.001 0.000 0.292 99 I C 0.406 176.501 176.117 -0.036 0.000 0.989 99 I CA -1.019 60.153 61.300 -0.214 0.000 1.188 99 I CB 1.141 38.821 38.000 -0.534 0.000 1.342 99 I HN 0.577 nan 8.210 nan 0.000 0.457 100 N N 5.607 124.356 118.700 0.082 0.000 2.447 100 N HA -0.002 4.738 4.740 -0.001 0.000 0.263 100 N C 0.255 175.878 175.510 0.190 0.000 1.226 100 N CA -0.299 52.809 53.050 0.097 0.000 0.906 100 N CB 0.703 39.239 38.487 0.083 0.000 1.060 100 N HN 0.519 nan 8.380 nan 0.000 0.468 101 Q N 3.990 123.860 119.800 0.116 0.000 2.312 101 Q HA 0.440 4.780 4.340 -0.001 0.000 0.236 101 Q C -2.688 173.306 176.000 -0.011 0.000 0.965 101 Q CA -1.678 54.210 55.803 0.141 0.000 0.894 101 Q CB 0.382 29.140 28.738 0.033 0.000 1.225 101 Q HN 0.331 nan 8.270 nan 0.000 0.478 102 P HA 0.116 nan 4.420 nan 0.000 0.274 102 P C -0.726 176.434 177.300 -0.234 0.000 1.231 102 P CA -0.135 62.866 63.100 -0.165 0.000 0.790 102 P CB 0.577 32.118 31.700 -0.266 0.000 0.951 103 S N 1.437 117.047 115.700 -0.151 0.000 2.546 103 S HA 0.283 4.753 4.470 -0.001 0.000 0.290 103 S C 1.480 175.991 174.600 -0.147 0.000 1.290 103 S CA 0.954 59.042 58.200 -0.188 0.000 1.069 103 S CB -0.703 62.455 63.200 -0.069 0.000 0.846 103 S HN 0.925 nan 8.310 nan 0.000 0.495 104 G N 3.036 111.596 108.800 -0.400 0.000 2.168 104 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.257 104 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.257 104 G C 0.282 175.103 174.900 -0.131 0.000 0.997 104 G CA 0.047 45.002 45.100 -0.242 0.000 0.708 104 G HN 0.897 nan 8.290 nan 0.000 0.520 105 W N -2.735 118.488 121.300 -0.127 0.000 5.538 105 W HA -0.195 4.465 4.660 -0.001 0.000 0.377 105 W C 0.303 176.716 176.519 -0.177 0.000 1.406 105 W CA 0.296 57.551 57.345 -0.149 0.000 0.940 105 W CB -2.629 26.768 29.460 -0.106 0.000 2.536 105 W HN 0.404 nan 8.180 nan 0.000 1.504 106 F N 0.510 120.432 119.950 -0.047 0.000 2.427 106 F HA 0.438 4.964 4.527 -0.001 0.000 0.352 106 F C 0.793 176.475 175.800 -0.196 0.000 1.100 106 F CA 0.232 58.229 58.000 -0.006 0.000 1.191 106 F CB 0.400 39.381 39.000 -0.031 0.000 1.128 106 F HN -0.231 nan 8.300 nan 0.000 0.533 107 Y N -0.039 120.468 120.300 0.345 0.000 2.638 107 Y HA 0.550 5.099 4.550 -0.001 0.000 0.339 107 Y C -0.138 175.897 175.900 0.224 0.000 1.084 107 Y CA -1.140 57.135 58.100 0.292 0.000 1.068 107 Y CB 1.976 40.612 38.460 0.294 0.000 1.294 107 Y HN 0.489 nan 8.280 nan 0.000 0.480 108 S N -1.932 113.998 115.700 0.384 0.000 2.648 108 S HA 0.322 4.791 4.470 -0.001 0.000 0.305 108 S C 0.678 175.418 174.600 0.234 0.000 1.094 108 S CA -0.052 58.297 58.200 0.249 0.000 0.983 108 S CB 1.334 64.642 63.200 0.180 0.000 1.101 108 S HN 0.807 nan 8.310 nan 0.000 0.514 109 T N -0.525 114.121 114.554 0.153 0.000 2.788 109 T HA -0.158 4.191 4.350 -0.001 0.000 0.268 109 T C 1.567 176.342 174.700 0.125 0.000 1.044 109 T CA 1.482 63.649 62.100 0.112 0.000 1.139 109 T CB -0.607 68.303 68.868 0.070 0.000 0.867 109 T HN 0.694 nan 8.240 nan 0.000 0.454 110 K N 1.584 122.065 120.400 0.135 0.000 2.032 110 K HA 0.029 4.349 4.320 -0.001 0.000 0.209 110 K C 2.640 179.360 176.600 0.201 0.000 1.048 110 K CA 1.220 57.590 56.287 0.139 0.000 0.927 110 K CB -0.713 31.858 32.500 0.119 0.000 0.712 110 K HN 0.406 nan 8.250 nan 0.000 0.441 111 A N 1.074 124.059 122.820 0.275 0.000 1.883 111 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 111 A C 2.131 179.951 177.584 0.392 0.000 1.186 111 A CA 1.650 53.952 52.037 0.441 0.000 0.624 111 A CB -0.747 18.599 19.000 0.576 0.000 0.822 111 A HN 0.338 nan 8.150 nan 0.000 0.444 112 L N -1.236 120.150 121.223 0.271 0.000 2.093 112 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 112 L C 2.793 179.718 176.870 0.092 0.000 1.085 112 L CA 1.197 56.106 54.840 0.115 0.000 0.755 112 L CB -0.424 41.629 42.059 -0.010 0.000 0.904 112 L HN 0.338 nan 8.230 nan 0.000 0.435 113 R N -0.127 120.435 120.500 0.103 0.000 2.148 113 R HA -0.082 4.257 4.340 -0.001 0.000 0.227 113 R C 2.313 178.679 176.300 0.110 0.000 1.103 113 R CA 1.012 57.162 56.100 0.083 0.000 0.983 113 R CB -0.537 29.806 30.300 0.071 0.000 0.874 113 R HN 0.437 nan 8.270 nan 0.000 0.451 114 G N 1.446 110.339 108.800 0.155 0.000 2.434 114 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.214 114 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.214 114 G C 1.441 176.451 174.900 0.184 0.000 1.202 114 G CA 0.313 45.522 45.100 0.183 0.000 0.788 114 G HN 0.099 nan 8.290 nan 0.000 0.539 115 L N 0.221 121.537 121.223 0.155 0.000 2.021 115 L HA -0.217 4.123 4.340 -0.001 0.000 0.215 115 L C 3.084 180.097 176.870 0.238 0.000 1.074 115 L CA 1.275 56.235 54.840 0.201 0.000 0.760 115 L CB -0.718 41.377 42.059 0.060 0.000 0.889 115 L HN 0.269 nan 8.230 nan 0.000 0.433 116 C N -0.386 119.012 119.300 0.163 0.000 2.422 116 C HA -0.153 4.307 4.460 -0.001 0.000 0.279 116 C C 2.400 177.444 174.990 0.091 0.000 1.305 116 C CA 0.540 59.635 59.018 0.128 0.000 1.757 116 C CB -0.893 26.889 27.740 0.071 0.000 1.962 116 C HN 0.555 nan 8.230 nan 0.000 0.499 117 D N 0.573 121.027 120.400 0.090 0.000 2.123 117 D HA -0.065 4.574 4.640 -0.001 0.000 0.200 117 D C 2.220 178.555 176.300 0.059 0.000 0.976 117 D CA 0.996 55.027 54.000 0.053 0.000 0.831 117 D CB -0.388 40.448 40.800 0.060 0.000 0.974 117 D HN 0.293 nan 8.370 nan 0.000 0.469 118 V N 0.458 120.465 119.914 0.155 0.000 2.307 118 V HA -0.179 3.940 4.120 -0.001 0.000 0.245 118 V C 2.209 178.437 176.094 0.222 0.000 1.045 118 V CA 1.228 63.682 62.300 0.257 0.000 1.024 118 V CB -0.544 31.499 31.823 0.366 0.000 0.651 118 V HN 0.387 nan 8.190 nan 0.000 0.449 119 W N 1.051 122.231 121.300 -0.200 0.000 2.402 119 W HA -0.176 4.484 4.660 -0.001 0.000 0.286 119 W C 2.445 178.808 176.519 -0.259 0.000 1.221 119 W CA 1.731 58.798 57.345 -0.462 0.000 1.257 119 W CB 0.179 29.067 29.460 -0.954 0.000 1.120 119 W HN 0.417 nan 8.180 nan 0.000 0.551 120 E N 0.909 121.001 120.200 -0.180 0.000 2.077 120 E HA -0.306 4.043 4.350 -0.001 0.000 0.193 120 E C 2.204 178.583 176.600 -0.368 0.000 0.989 120 E CA 1.579 57.819 56.400 -0.266 0.000 0.800 120 E CB -0.303 29.309 29.700 -0.146 0.000 0.746 120 E HN 0.164 nan 8.360 nan 0.000 0.452 121 K N -0.801 119.373 120.400 -0.377 0.000 2.057 121 K HA -0.136 4.184 4.320 -0.001 0.000 0.206 121 K C 1.309 177.413 176.600 -0.827 0.000 1.050 121 K CA 1.572 57.480 56.287 -0.631 0.000 0.935 121 K CB -0.050 32.004 32.500 -0.745 0.000 0.715 121 K HN 0.226 nan 8.250 nan 0.000 0.439 122 W N -0.334 120.719 121.300 -0.411 0.000 2.940 122 W HA 0.287 4.946 4.660 -0.001 0.000 0.297 122 W C 0.927 177.030 176.519 -0.693 0.000 1.149 122 W CA -0.393 56.658 57.345 -0.489 0.000 1.564 122 W CB 0.618 29.969 29.460 -0.182 0.000 1.010 122 W HN 0.079 nan 8.180 nan 0.000 0.578 123 G N -0.200 108.006 108.800 -0.990 0.000 3.175 123 G HA2 0.309 4.268 3.960 -0.001 0.000 0.255 123 G HA3 0.309 4.268 3.960 -0.001 0.000 0.255 123 G C 0.683 174.882 174.900 -1.169 0.000 1.352 123 G CA 0.194 44.230 45.100 -1.773 0.000 1.037 123 G HN -0.098 nan 8.290 nan 0.000 0.556 124 S N -2.056 113.083 115.700 -0.934 0.000 2.461 124 S HA 0.302 4.772 4.470 -0.001 0.000 0.228 124 S C 1.829 176.284 174.600 -0.242 0.000 1.005 124 S CA 1.286 59.310 58.200 -0.294 0.000 0.942 124 S CB 0.073 63.324 63.200 0.085 0.000 0.776 124 S HN 2.438 nan 8.310 nan 0.000 0.514 125 G N 0.119 108.669 108.800 -0.417 0.000 2.176 125 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.232 125 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.232 125 G C -0.316 174.751 174.900 0.279 0.000 0.986 125 G CA 0.042 45.096 45.100 -0.077 0.000 0.643 125 G HN 0.433 nan 8.290 nan 0.000 0.522 126 L N 2.071 123.568 121.223 0.458 0.000 2.307 126 L HA 0.827 5.167 4.340 -0.001 0.000 0.282 126 L C 0.863 177.998 176.870 0.442 0.000 1.051 126 L CA 0.055 55.142 54.840 0.411 0.000 0.804 126 L CB 1.464 43.746 42.059 0.372 0.000 1.197 126 L HN 0.545 nan 8.230 nan 0.000 0.431 127 T N -0.355 114.366 114.554 0.280 0.000 2.864 127 T HA 0.635 4.985 4.350 -0.001 0.000 0.299 127 T C -0.738 174.046 174.700 0.139 0.000 1.166 127 T CA -1.011 61.194 62.100 0.176 0.000 1.007 127 T CB 1.841 70.890 68.868 0.302 0.000 1.219 127 T HN 0.358 nan 8.240 nan 0.000 0.506 128 N N 0.568 119.266 118.700 -0.003 0.000 2.399 128 N HA 0.438 5.178 4.740 -0.001 0.000 0.280 128 N C -1.836 173.535 175.510 -0.231 0.000 1.008 128 N CA -0.452 52.588 53.050 -0.016 0.000 0.894 128 N CB 1.602 40.072 38.487 -0.027 0.000 1.273 128 N HN 0.585 nan 8.380 nan 0.000 0.486 129 F N 2.637 122.441 119.950 -0.244 0.000 2.310 129 F HA 0.334 4.861 4.527 -0.001 0.000 0.365 129 F C 0.783 176.464 175.800 -0.198 0.000 1.080 129 F CA -0.392 57.283 58.000 -0.541 0.000 1.187 129 F CB 0.462 39.154 39.000 -0.513 0.000 1.465 129 F HN 0.308 nan 8.300 nan 0.000 0.496 130 H N 0.200 119.229 119.070 -0.069 0.000 2.869 130 H HA 0.482 5.038 4.556 -0.001 0.000 0.342 130 H C 0.278 175.566 175.328 -0.067 0.000 1.250 130 H CA -1.160 54.825 56.048 -0.105 0.000 1.217 130 H CB 1.585 31.325 29.762 -0.036 0.000 1.917 130 H HN 0.545 nan 8.280 nan 0.000 0.586 131 G N -0.227 108.620 108.800 0.078 0.000 2.554 131 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.238 131 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.238 131 G C 1.064 176.012 174.900 0.080 0.000 1.259 131 G CA 0.292 45.419 45.100 0.045 0.000 0.843 131 G HN 0.509 nan 8.290 nan 0.000 0.582 132 S N 0.092 115.819 115.700 0.045 0.000 2.382 132 S HA -0.154 4.316 4.470 -0.001 0.000 0.228 132 S C 2.516 177.165 174.600 0.081 0.000 1.027 132 S CA 2.185 60.412 58.200 0.046 0.000 0.991 132 S CB -0.411 62.800 63.200 0.020 0.000 0.823 132 S HN 0.687 nan 8.310 nan 0.000 0.469 133 T N -0.285 114.311 114.554 0.071 0.000 2.833 133 T HA 0.204 4.553 4.350 -0.001 0.000 0.269 133 T C 1.585 176.376 174.700 0.152 0.000 1.054 133 T CA 1.343 63.489 62.100 0.078 0.000 1.135 133 T CB -0.370 68.516 68.868 0.030 0.000 0.869 133 T HN 0.686 nan 8.240 nan 0.000 0.466 134 G N 0.531 109.462 108.800 0.219 0.000 3.110 134 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.205 134 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.205 134 G C -0.367 174.741 174.900 0.345 0.000 1.019 134 G CA -0.426 44.919 45.100 0.408 0.000 0.826 134 G HN 0.431 nan 8.290 nan 0.000 0.481 135 D N 1.136 121.636 120.400 0.167 0.000 2.400 135 D HA 0.251 4.891 4.640 -0.001 0.000 0.238 135 D C 0.727 177.100 176.300 0.123 0.000 1.157 135 D CA 0.349 54.411 54.000 0.103 0.000 0.889 135 D CB 1.358 42.152 40.800 -0.009 0.000 1.199 135 D HN 0.270 nan 8.370 nan 0.000 0.436 136 I N 2.005 122.578 120.570 0.004 0.000 2.556 136 I HA -0.027 4.142 4.170 -0.001 0.000 0.284 136 I C 0.437 176.280 176.117 -0.457 0.000 1.114 136 I CA -0.040 61.014 61.300 -0.410 0.000 1.418 136 I CB 0.464 38.094 38.000 -0.617 0.000 1.394 136 I HN 0.055 nan 8.210 nan 0.000 0.552 137 I N 6.984 127.293 120.570 -0.435 0.000 2.312 137 I HA 0.233 4.403 4.170 -0.001 0.000 0.290 137 I C -0.146 175.787 176.117 -0.307 0.000 1.008 137 I CA -0.115 60.998 61.300 -0.312 0.000 1.226 137 I CB 0.327 38.229 38.000 -0.163 0.000 1.371 137 I HN 0.435 nan 8.210 nan 0.000 0.468 138 F N 6.550 126.123 119.950 -0.627 0.000 2.377 138 F HA 0.196 4.723 4.527 -0.001 0.000 0.360 138 F C 0.419 175.815 175.800 -0.673 0.000 1.147 138 F CA -0.850 56.402 58.000 -1.247 0.000 1.170 138 F CB 1.021 38.935 39.000 -1.810 0.000 1.339 138 F HN 0.312 nan 8.300 nan 0.000 0.552 139 L N 4.852 126.061 121.223 -0.023 0.000 2.328 139 L HA 0.524 4.864 4.340 -0.001 0.000 0.280 139 L C 0.144 177.084 176.870 0.117 0.000 1.111 139 L CA 0.213 55.121 54.840 0.113 0.000 0.909 139 L CB 0.062 42.214 42.059 0.155 0.000 1.277 139 L HN 0.658 nan 8.230 nan 0.000 0.433 140 G N 1.722 110.416 108.800 -0.177 0.000 2.992 140 G HA2 0.081 4.040 3.960 -0.001 0.000 0.677 140 G HA3 0.081 4.040 3.960 -0.001 0.000 0.677 140 G C -0.486 174.081 174.900 -0.556 0.000 1.191 140 G CA -0.248 44.100 45.100 -1.253 0.000 1.178 140 G HN 0.758 nan 8.290 nan 0.000 0.506 141 T N 0.774 115.176 114.554 -0.254 0.000 2.821 141 T HA 0.740 5.090 4.350 -0.001 0.000 0.306 141 T C 0.292 175.048 174.700 0.092 0.000 1.313 141 T CA -0.682 61.440 62.100 0.037 0.000 1.012 141 T CB 1.299 70.344 68.868 0.295 0.000 1.298 141 T HN 0.679 nan 8.240 nan 0.000 0.502 142 R N 0.945 121.585 120.500 0.233 0.000 2.543 142 R HA 0.482 4.822 4.340 -0.001 0.000 0.268 142 R C 1.415 177.859 176.300 0.240 0.000 1.067 142 R CA -0.602 55.587 56.100 0.149 0.000 1.142 142 R CB 0.566 30.819 30.300 -0.077 0.000 1.110 142 R HN 0.605 nan 8.270 nan 0.000 0.549 143 S N 1.452 117.350 115.700 0.330 0.000 2.370 143 S HA -0.153 4.316 4.470 -0.001 0.000 0.226 143 S C 1.490 176.119 174.600 0.048 0.000 1.033 143 S CA 1.643 59.968 58.200 0.209 0.000 1.011 143 S CB -0.100 63.240 63.200 0.232 0.000 0.852 143 S HN 0.708 nan 8.310 nan 0.000 0.457 144 E N 0.102 120.250 120.200 -0.087 0.000 2.516 144 E HA -0.116 4.234 4.350 -0.001 0.000 0.199 144 E C 0.454 177.015 176.600 -0.065 0.000 1.069 144 E CA 0.826 57.150 56.400 -0.126 0.000 0.876 144 E CB -0.248 29.347 29.700 -0.175 0.000 0.843 144 E HN 0.601 nan 8.360 nan 0.000 0.530 145 Y N 0.378 120.731 120.300 0.087 0.000 2.442 145 Y HA 0.294 4.844 4.550 -0.001 0.000 0.250 145 Y C 2.142 177.979 175.900 -0.105 0.000 1.113 145 Y CA -0.662 57.449 58.100 0.017 0.000 1.273 145 Y CB -0.130 38.471 38.460 0.235 0.000 1.138 145 Y HN -0.076 nan 8.280 nan 0.000 0.522 146 L N -0.260 121.036 121.223 0.122 0.000 1.989 146 L HA -0.282 4.058 4.340 -0.001 0.000 0.211 146 L C 2.592 179.465 176.870 0.004 0.000 1.071 146 L CA 1.896 56.786 54.840 0.083 0.000 0.749 146 L CB -0.407 41.683 42.059 0.051 0.000 0.890 146 L HN 0.166 nan 8.230 nan 0.000 0.431 147 Q N 0.178 119.955 119.800 -0.039 0.000 2.016 147 Q HA -0.123 4.217 4.340 -0.001 0.000 0.200 147 Q C -0.704 175.226 176.000 -0.117 0.000 0.978 147 Q CA 1.870 57.655 55.803 -0.030 0.000 0.833 147 Q CB -1.243 27.475 28.738 -0.034 0.000 0.895 147 Q HN 0.265 nan 8.270 nan 0.000 0.427 148 P HA -0.095 nan 4.420 nan 0.000 0.221 148 P C 1.263 178.057 177.300 -0.844 0.000 1.150 148 P CA 0.959 63.710 63.100 -0.582 0.000 0.800 148 P CB -0.309 30.867 31.700 -0.874 0.000 0.787 149 C N -0.888 117.872 119.300 -0.901 0.000 2.432 149 C HA -0.138 4.321 4.460 -0.001 0.000 0.277 149 C C 2.548 177.531 174.990 -0.012 0.000 1.249 149 C CA 0.490 59.205 59.018 -0.505 0.000 1.725 149 C CB -2.246 25.456 27.740 -0.064 0.000 2.028 149 C HN 0.131 nan 8.230 nan 0.000 0.477 150 F N 1.933 121.818 119.950 -0.108 0.000 2.134 150 F HA -0.045 4.481 4.527 -0.001 0.000 0.299 150 F C 2.222 178.000 175.800 -0.037 0.000 1.097 150 F CA 2.211 60.190 58.000 -0.034 0.000 1.264 150 F CB -0.814 38.135 39.000 -0.085 0.000 1.001 150 F HN 0.363 nan 8.300 nan 0.000 0.479 151 E N -0.052 119.998 120.200 -0.251 0.000 2.058 151 E HA -0.253 4.097 4.350 -0.001 0.000 0.194 151 E C 1.853 178.352 176.600 -0.168 0.000 0.997 151 E CA 1.622 57.848 56.400 -0.290 0.000 0.801 151 E CB -0.298 29.310 29.700 -0.153 0.000 0.746 151 E HN 0.421 nan 8.360 nan 0.000 0.450 152 D N 0.573 120.949 120.400 -0.040 0.000 2.117 152 D HA -0.116 4.523 4.640 -0.001 0.000 0.197 152 D C 2.064 178.423 176.300 0.099 0.000 0.987 152 D CA 0.692 54.745 54.000 0.088 0.000 0.829 152 D CB -0.246 40.707 40.800 0.255 0.000 0.961 152 D HN 0.108 nan 8.370 nan 0.000 0.460 153 L N 0.357 121.651 121.223 0.118 0.000 2.043 153 L HA -0.140 4.200 4.340 -0.001 0.000 0.212 153 L C 2.468 179.397 176.870 0.098 0.000 1.075 153 L CA 1.568 56.522 54.840 0.190 0.000 0.752 153 L CB -0.639 41.589 42.059 0.280 0.000 0.891 153 L HN 0.119 nan 8.230 nan 0.000 0.432 154 G N -0.938 107.798 108.800 -0.106 0.000 2.448 154 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.218 154 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.218 154 G C 1.324 176.187 174.900 -0.061 0.000 1.135 154 G CA 0.300 45.311 45.100 -0.149 0.000 0.784 154 G HN 0.311 nan 8.290 nan 0.000 0.543 155 N N 0.107 118.787 118.700 -0.033 0.000 2.412 155 N HA 0.131 4.871 4.740 -0.001 0.000 0.184 155 N C 0.805 176.346 175.510 0.052 0.000 1.101 155 N CA -0.130 52.923 53.050 0.005 0.000 0.881 155 N CB 0.263 38.752 38.487 0.005 0.000 0.969 155 N HN 0.255 nan 8.380 nan 0.000 0.459 156 L N 1.388 122.667 121.223 0.093 0.000 2.506 156 L HA -0.060 4.280 4.340 -0.001 0.000 0.281 156 L C 2.047 178.979 176.870 0.102 0.000 1.228 156 L CA 0.126 55.044 54.840 0.130 0.000 0.850 156 L CB 0.620 42.809 42.059 0.216 0.000 1.110 156 L HN 0.168 nan 8.230 nan 0.000 0.496 157 E N 2.464 122.723 120.200 0.099 0.000 2.070 157 E HA -0.178 4.172 4.350 -0.001 0.000 0.197 157 E C 0.335 176.981 176.600 0.077 0.000 1.004 157 E CA 1.170 57.616 56.400 0.077 0.000 0.805 157 E CB 0.122 29.868 29.700 0.077 0.000 0.744 157 E HN 0.478 nan 8.360 nan 0.000 0.451 158 I N 2.832 123.474 120.570 0.119 0.000 2.347 158 I HA 0.252 4.422 4.170 -0.001 0.000 0.283 158 I C -2.297 173.888 176.117 0.113 0.000 1.058 158 I CA -2.182 59.172 61.300 0.091 0.000 1.202 158 I CB 1.256 39.337 38.000 0.135 0.000 1.386 158 I HN -0.016 nan 8.210 nan 0.000 0.475 159 P HA 0.368 nan 4.420 nan 0.000 0.281 159 P C -1.092 176.179 177.300 -0.049 0.000 1.249 159 P CA -0.289 62.860 63.100 0.083 0.000 0.810 159 P CB 1.014 32.737 31.700 0.038 0.000 1.008 160 F N 0.508 120.529 119.950 0.119 0.000 2.518 160 F HA 0.311 4.837 4.527 -0.001 0.000 0.323 160 F C 0.645 176.547 175.800 0.170 0.000 1.129 160 F CA -0.335 57.746 58.000 0.136 0.000 0.920 160 F CB 1.659 40.738 39.000 0.132 0.000 1.160 160 F HN 0.167 nan 8.300 nan 0.000 0.440 161 D N 2.105 122.702 120.400 0.328 0.000 2.388 161 D HA 0.371 5.010 4.640 -0.001 0.000 0.254 161 D C -0.168 176.353 176.300 0.368 0.000 1.111 161 D CA -0.277 53.967 54.000 0.406 0.000 0.993 161 D CB 1.282 42.301 40.800 0.365 0.000 1.118 161 D HN 0.106 nan 8.370 nan 0.000 0.502 162 I N 1.159 121.974 120.570 0.409 0.000 2.696 162 I HA 0.231 4.401 4.170 -0.001 0.000 0.284 162 I C 1.448 177.656 176.117 0.151 0.000 1.129 162 I CA -0.212 61.221 61.300 0.223 0.000 1.410 162 I CB 0.146 38.255 38.000 0.182 0.000 1.399 162 I HN 0.287 nan 8.210 nan 0.000 0.579 163 G N 3.615 112.429 108.800 0.024 0.000 2.510 163 G HA2 0.544 4.504 3.960 -0.001 0.000 0.280 163 G HA3 0.544 4.504 3.960 -0.001 0.000 0.280 163 G C 0.032 174.865 174.900 -0.112 0.000 1.386 163 G CA -0.397 44.670 45.100 -0.054 0.000 1.047 163 G HN 0.808 nan 8.290 nan 0.000 0.527 164 G N -1.215 107.507 108.800 -0.131 0.000 2.437 164 G HA2 0.576 4.536 3.960 -0.001 0.000 0.319 164 G HA3 0.576 4.536 3.960 -0.001 0.000 0.319 164 G C -0.282 174.562 174.900 -0.093 0.000 1.158 164 G CA 0.583 45.597 45.100 -0.143 0.000 0.899 164 G HN 1.521 nan 8.290 nan 0.000 0.502 165 S N -0.736 114.910 115.700 -0.090 0.000 2.567 165 S HA 0.828 5.298 4.470 -0.001 0.000 0.270 165 S C 0.203 174.772 174.600 -0.051 0.000 1.152 165 S CA 0.550 58.716 58.200 -0.057 0.000 0.835 165 S CB 1.262 64.435 63.200 -0.045 0.000 1.115 165 S HN 2.699 nan 8.310 nan 0.000 0.459 166 G N 1.381 110.170 108.800 -0.017 0.000 2.584 166 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.229 166 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.229 166 G C -0.011 174.905 174.900 0.026 0.000 1.320 166 G CA -0.222 44.883 45.100 0.009 0.000 0.891 166 G HN 1.786 nan 8.290 nan 0.000 0.573 167 S N 2.589 118.310 115.700 0.034 0.000 4.120 167 S HA 0.467 4.936 4.470 -0.001 0.000 0.196 167 S C 0.003 174.599 174.600 -0.007 0.000 1.447 167 S CA 0.569 58.821 58.200 0.086 0.000 0.939 167 S CB -0.364 62.883 63.200 0.078 0.000 1.496 167 S HN 0.872 nan 8.310 nan 0.000 0.460 168 D N 0.144 120.534 120.400 -0.016 0.000 2.636 168 D HA 0.261 4.901 4.640 -0.001 0.000 0.275 168 D C -0.493 175.787 176.300 -0.034 0.000 1.130 168 D CA -1.052 52.798 54.000 -0.249 0.000 1.031 168 D CB 0.403 41.020 40.800 -0.305 0.000 1.451 168 D HN 0.110 nan 8.370 nan 0.000 0.505 169 L N 1.027 122.098 121.223 -0.254 0.000 2.433 169 L HA 0.250 4.590 4.340 -0.001 0.000 0.275 169 L C 0.250 177.098 176.870 -0.037 0.000 1.128 169 L CA -0.024 54.830 54.840 0.022 0.000 0.875 169 L CB -0.173 41.809 42.059 -0.129 0.000 1.171 169 L HN 0.243 nan 8.230 nan 0.000 0.463 170 R N 2.869 123.397 120.500 0.047 0.000 2.679 170 R HA 0.172 4.511 4.340 -0.001 0.000 0.269 170 R C 0.000 176.286 176.300 -0.024 0.000 1.076 170 R CA -0.395 55.696 56.100 -0.016 0.000 1.160 170 R CB -0.204 30.093 30.300 -0.005 0.000 1.054 170 R HN 0.623 nan 8.270 nan 0.000 0.507 171 T N 5.015 119.535 114.554 -0.055 0.000 2.656 171 T HA 0.014 4.363 4.350 -0.001 0.000 0.263 171 T C -2.039 172.646 174.700 -0.025 0.000 1.017 171 T CA -0.376 61.692 62.100 -0.053 0.000 1.216 171 T CB -0.221 68.619 68.868 -0.048 0.000 0.989 171 T HN 0.257 nan 8.240 nan 0.000 0.507 172 P HA 0.249 nan 4.420 nan 0.000 0.270 172 P C -0.425 176.836 177.300 -0.064 0.000 1.223 172 P CA -0.389 62.709 63.100 -0.004 0.000 0.785 172 P CB 0.636 32.346 31.700 0.017 0.000 0.923 173 S N 0.125 115.785 115.700 -0.067 0.000 2.618 173 S HA 0.917 5.386 4.470 -0.001 0.000 0.277 173 S C -1.438 173.077 174.600 -0.142 0.000 1.138 173 S CA -0.762 57.332 58.200 -0.177 0.000 0.844 173 S CB 1.890 65.010 63.200 -0.132 0.000 1.127 173 S HN 0.559 nan 8.310 nan 0.000 0.474 174 A N 0.284 122.947 122.820 -0.261 0.000 2.594 174 A HA 0.733 5.053 4.320 -0.001 0.000 0.295 174 A C 0.094 177.612 177.584 -0.110 0.000 1.071 174 A CA -0.493 51.465 52.037 -0.132 0.000 0.685 174 A CB 0.466 19.401 19.000 -0.109 0.000 1.285 174 A HN 2.084 nan 8.150 nan 0.000 0.405 175 C N 1.563 120.871 119.300 0.013 0.000 2.500 175 C HA 0.520 4.980 4.460 -0.001 0.000 0.367 175 C C 2.186 177.228 174.990 0.088 0.000 1.283 175 C CA 0.035 59.114 59.018 0.102 0.000 2.456 175 C CB -0.238 27.553 27.740 0.085 0.000 2.457 175 C HN 1.172 nan 8.230 nan 0.000 0.632 176 M N 2.090 121.785 119.600 0.160 0.000 2.143 176 M HA 0.110 4.590 4.480 -0.001 0.000 0.258 176 M C 1.246 177.632 176.300 0.142 0.000 1.071 176 M CA 2.161 57.605 55.300 0.242 0.000 1.088 176 M CB -1.929 30.818 32.600 0.246 0.000 1.360 176 M HN 1.593 nan 8.290 nan 0.000 0.404 177 G N 1.728 110.556 108.800 0.047 0.000 2.582 177 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.288 177 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.288 177 G C -1.746 173.146 174.900 -0.013 0.000 1.247 177 G CA 0.276 45.357 45.100 -0.032 0.000 0.972 177 G HN 0.418 nan 8.290 nan 0.000 0.557 178 P HA 0.100 nan 4.420 nan 0.000 0.230 178 P C 1.894 179.173 177.300 -0.035 0.000 1.158 178 P CA 2.314 65.397 63.100 -0.029 0.000 0.769 178 P CB -0.400 31.284 31.700 -0.027 0.000 0.807 179 A N 0.511 123.300 122.820 -0.052 0.000 1.884 179 A HA -0.167 4.153 4.320 -0.001 0.000 0.219 179 A C 2.174 179.752 177.584 -0.010 0.000 1.197 179 A CA 1.902 53.881 52.037 -0.097 0.000 0.637 179 A CB -1.351 17.501 19.000 -0.247 0.000 0.827 179 A HN 0.243 nan 8.150 nan 0.000 0.450 180 L N -2.874 118.385 121.223 0.060 0.000 2.749 180 L HA 0.199 4.538 4.340 -0.001 0.000 0.242 180 L C 0.517 177.381 176.870 -0.011 0.000 1.103 180 L CA -0.375 54.497 54.840 0.054 0.000 0.906 180 L CB 0.665 42.797 42.059 0.121 0.000 1.228 180 L HN 0.394 nan 8.230 nan 0.000 0.517 181 C N 2.166 121.451 119.300 -0.024 0.000 2.273 181 C HA 0.179 4.639 4.460 -0.001 0.000 0.328 181 C C 1.768 176.708 174.990 -0.083 0.000 1.275 181 C CA -0.646 58.317 59.018 -0.092 0.000 1.704 181 C CB 0.560 28.264 27.740 -0.060 0.000 2.326 181 C HN 0.490 nan 8.230 nan 0.000 0.517 182 E N 3.642 123.748 120.200 -0.157 0.000 2.478 182 E HA -0.107 4.242 4.350 -0.001 0.000 0.198 182 E C 0.557 177.253 176.600 0.160 0.000 1.046 182 E CA 1.063 57.442 56.400 -0.035 0.000 0.870 182 E CB -0.193 29.484 29.700 -0.039 0.000 0.818 182 E HN 0.739 nan 8.360 nan 0.000 0.527 183 F N 1.580 121.526 119.950 -0.006 0.000 2.754 183 F HA 0.377 4.904 4.527 -0.001 0.000 0.297 183 F C 1.366 177.169 175.800 0.005 0.000 1.122 183 F CA -1.024 56.972 58.000 -0.007 0.000 1.400 183 F CB -0.812 38.199 39.000 0.019 0.000 1.117 183 F HN -0.069 nan 8.300 nan 0.000 0.587 184 A N -0.419 122.499 122.820 0.163 0.000 2.548 184 A HA 0.062 4.381 4.320 -0.001 0.000 0.247 184 A C 1.085 178.719 177.584 0.083 0.000 1.067 184 A CA 0.079 52.156 52.037 0.066 0.000 0.757 184 A CB -0.231 18.761 19.000 -0.013 0.000 0.996 184 A HN 0.481 nan 8.150 nan 0.000 0.504 185 C N 1.460 120.825 119.300 0.109 0.000 2.780 185 C HA 0.413 4.873 4.460 -0.001 0.000 0.267 185 C C 0.392 175.554 174.990 0.287 0.000 1.266 185 C CA 0.596 59.747 59.018 0.222 0.000 1.709 185 C CB -2.172 25.780 27.740 0.354 0.000 1.975 185 C HN 0.849 nan 8.230 nan 0.000 0.582 186 Y N -2.457 117.899 120.300 0.095 0.000 2.725 186 Y HA 0.551 5.100 4.550 -0.001 0.000 0.333 186 Y C -1.173 174.765 175.900 0.063 0.000 1.242 186 Y CA -1.269 56.877 58.100 0.078 0.000 1.059 186 Y CB 0.101 38.599 38.460 0.062 0.000 1.306 186 Y HN -0.208 nan 8.280 nan 0.000 0.454 187 D N 1.639 122.151 120.400 0.187 0.000 2.483 187 D HA 0.133 4.773 4.640 -0.001 0.000 0.220 187 D C 1.173 177.498 176.300 0.043 0.000 1.173 187 D CA 0.685 54.724 54.000 0.065 0.000 0.964 187 D CB 1.026 41.906 40.800 0.134 0.000 1.046 187 D HN 0.804 nan 8.370 nan 0.000 0.517 188 T N 1.045 115.462 114.554 -0.228 0.000 2.746 188 T HA -0.199 4.151 4.350 -0.001 0.000 0.267 188 T C 1.941 176.629 174.700 -0.020 0.000 1.039 188 T CA 0.443 62.439 62.100 -0.173 0.000 1.142 188 T CB -0.061 68.644 68.868 -0.271 0.000 0.866 188 T HN 0.219 nan 8.240 nan 0.000 0.444 189 L N 1.460 122.664 121.223 -0.032 0.000 2.083 189 L HA 0.131 4.471 4.340 -0.001 0.000 0.209 189 L C 2.765 179.653 176.870 0.030 0.000 1.083 189 L CA 1.543 56.371 54.840 -0.020 0.000 0.752 189 L CB -1.500 40.529 42.059 -0.049 0.000 0.899 189 L HN 0.317 nan 8.230 nan 0.000 0.433 190 E N -0.250 119.985 120.200 0.058 0.000 2.047 190 E HA -0.195 4.155 4.350 -0.001 0.000 0.191 190 E C 2.111 178.791 176.600 0.134 0.000 0.987 190 E CA 0.911 57.392 56.400 0.135 0.000 0.799 190 E CB -0.381 29.428 29.700 0.181 0.000 0.752 190 E HN 0.225 nan 8.360 nan 0.000 0.449 191 L N 0.316 121.535 121.223 -0.006 0.000 2.012 191 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 191 L C 2.482 179.283 176.870 -0.115 0.000 1.073 191 L CA 2.134 56.782 54.840 -0.321 0.000 0.748 191 L CB -1.172 40.674 42.059 -0.356 0.000 0.891 191 L HN 0.442 nan 8.230 nan 0.000 0.431 192 C N -1.047 118.244 119.300 -0.014 0.000 2.413 192 C HA -0.274 4.185 4.460 -0.001 0.000 0.277 192 C C 2.771 177.773 174.990 0.020 0.000 1.228 192 C CA 1.286 60.303 59.018 -0.001 0.000 1.731 192 C CB -1.252 26.472 27.740 -0.026 0.000 2.042 192 C HN 0.715 nan 8.230 nan 0.000 0.468 193 Y N 1.445 121.715 120.300 -0.049 0.000 2.165 193 Y HA -0.129 4.421 4.550 -0.001 0.000 0.286 193 Y C 2.329 178.225 175.900 -0.007 0.000 1.155 193 Y CA 2.404 60.482 58.100 -0.036 0.000 1.164 193 Y CB -0.703 37.735 38.460 -0.037 0.000 0.978 193 Y HN 0.462 nan 8.280 nan 0.000 0.513 194 D N -0.025 120.411 120.400 0.059 0.000 2.117 194 D HA -0.183 4.456 4.640 -0.001 0.000 0.197 194 D C 2.142 178.395 176.300 -0.078 0.000 0.987 194 D CA 1.555 55.569 54.000 0.024 0.000 0.829 194 D CB -0.112 40.846 40.800 0.263 0.000 0.961 194 D HN 0.477 nan 8.370 nan 0.000 0.460 195 L N 0.310 121.514 121.223 -0.033 0.000 2.056 195 L HA -0.140 4.199 4.340 -0.001 0.000 0.207 195 L C 2.744 179.632 176.870 0.029 0.000 1.078 195 L CA 1.263 56.140 54.840 0.062 0.000 0.749 195 L CB -0.828 41.312 42.059 0.136 0.000 0.901 195 L HN 0.007 nan 8.230 nan 0.000 0.433 196 T N -0.237 114.272 114.554 -0.075 0.000 2.665 196 T HA -0.212 4.138 4.350 -0.001 0.000 0.268 196 T C 1.952 176.531 174.700 -0.202 0.000 1.035 196 T CA 1.443 63.463 62.100 -0.133 0.000 1.151 196 T CB -0.107 68.651 68.868 -0.185 0.000 0.862 196 T HN 0.134 nan 8.240 nan 0.000 0.438 197 M N 1.006 120.406 119.600 -0.333 0.000 2.193 197 M HA 0.024 4.503 4.480 -0.001 0.000 0.265 197 M C 2.619 178.779 176.300 -0.233 0.000 1.071 197 M CA 1.293 56.400 55.300 -0.321 0.000 1.140 197 M CB -1.828 30.484 32.600 -0.481 0.000 1.369 197 M HN 0.208 nan 8.290 nan 0.000 0.423 198 T N -0.257 114.126 114.554 -0.284 0.000 2.759 198 T HA -0.166 4.184 4.350 -0.001 0.000 0.269 198 T C 0.733 175.130 174.700 -0.505 0.000 1.042 198 T CA 1.328 63.157 62.100 -0.452 0.000 1.140 198 T CB -0.349 68.098 68.868 -0.702 0.000 0.864 198 T HN 0.385 nan 8.240 nan 0.000 0.455 199 Y N 1.027 121.306 120.300 -0.035 0.000 2.722 199 Y HA 0.316 4.866 4.550 -0.001 0.000 0.314 199 Y C 1.791 177.593 175.900 -0.163 0.000 1.008 199 Y CA -0.883 57.187 58.100 -0.051 0.000 1.294 199 Y CB 0.183 38.662 38.460 0.032 0.000 1.231 199 Y HN -0.043 nan 8.280 nan 0.000 0.558 200 Q N 0.618 120.378 119.800 -0.067 0.000 2.096 200 Q HA -0.235 4.105 4.340 -0.001 0.000 0.204 200 Q C 1.437 177.339 176.000 -0.164 0.000 0.982 200 Q CA 1.968 57.686 55.803 -0.141 0.000 0.850 200 Q CB -0.067 28.676 28.738 0.007 0.000 0.901 200 Q HN 0.635 nan 8.270 nan 0.000 0.422 201 D N 0.220 120.575 120.400 -0.074 0.000 2.097 201 D HA -0.150 4.489 4.640 -0.001 0.000 0.197 201 D C 1.549 177.700 176.300 -0.249 0.000 0.984 201 D CA 1.165 55.108 54.000 -0.095 0.000 0.826 201 D CB 0.178 40.949 40.800 -0.049 0.000 0.973 201 D HN 0.114 nan 8.370 nan 0.000 0.460 202 E N -0.105 119.911 120.200 -0.306 0.000 2.130 202 E HA -0.154 4.196 4.350 -0.001 0.000 0.196 202 E C 2.010 178.228 176.600 -0.638 0.000 0.998 202 E CA 0.628 56.650 56.400 -0.630 0.000 0.806 202 E CB -0.260 29.022 29.700 -0.696 0.000 0.738 202 E HN 0.393 nan 8.360 nan 0.000 0.459 203 L N -0.278 120.658 121.223 -0.479 0.000 2.095 203 L HA -0.106 4.234 4.340 -0.001 0.000 0.204 203 L C 1.937 178.480 176.870 -0.546 0.000 1.080 203 L CA 1.281 55.821 54.840 -0.499 0.000 0.759 203 L CB -0.043 41.707 42.059 -0.514 0.000 0.914 203 L HN 0.223 nan 8.230 nan 0.000 0.439 204 H N 0.162 118.966 119.070 -0.443 0.000 2.502 204 H HA 0.156 4.711 4.556 -0.001 0.000 0.283 204 H C 0.377 175.466 175.328 -0.398 0.000 1.015 204 H CA 0.576 56.248 56.048 -0.627 0.000 1.298 204 H CB 0.209 29.372 29.762 -0.998 0.000 1.411 204 H HN 0.285 nan 8.280 nan 0.000 0.556 205 R N 1.182 121.543 120.500 -0.232 0.000 2.443 205 R HA 0.247 4.587 4.340 -0.001 0.000 0.287 205 R C -2.749 173.366 176.300 -0.308 0.000 1.425 205 R CA -1.841 54.141 56.100 -0.196 0.000 1.300 205 R CB 1.487 31.705 30.300 -0.137 0.000 1.129 205 R HN 0.031 nan 8.270 nan 0.000 0.577 206 P HA 0.000 nan 4.420 nan 0.000 0.263 206 P C 0.082 177.182 177.300 -0.334 0.000 1.195 206 P CA 0.303 63.199 63.100 -0.339 0.000 0.762 206 P CB 0.707 32.294 31.700 -0.188 0.000 0.799 207 M N 0.150 119.446 119.600 -0.507 0.000 2.241 207 M HA 0.173 4.652 4.480 -0.001 0.000 0.374 207 M C -0.660 175.498 176.300 -0.237 0.000 0.922 207 M CA 0.237 55.310 55.300 -0.379 0.000 1.031 207 M CB 0.238 32.576 32.600 -0.435 0.000 1.864 207 M HN 0.327 nan 8.290 nan 0.000 0.636 208 W N 1.315 122.446 121.300 -0.283 0.000 2.594 208 W HA 0.416 5.075 4.660 -0.001 0.000 0.365 208 W C -1.692 174.541 176.519 -0.478 0.000 1.196 208 W CA -1.799 55.247 57.345 -0.498 0.000 1.258 208 W CB -0.853 28.221 29.460 -0.643 0.000 1.405 208 W HN -0.161 nan 8.180 nan 0.000 0.640 209 P HA -0.120 nan 4.420 nan 0.000 0.222 209 P C -0.331 176.902 177.300 -0.112 0.000 1.147 209 P CA 1.900 64.785 63.100 -0.358 0.000 0.790 209 P CB 0.386 31.730 31.700 -0.595 0.000 0.780 210 Y N -1.465 118.780 120.300 -0.091 0.000 2.955 210 Y HA 0.235 4.784 4.550 -0.001 0.000 0.330 210 Y C -0.917 175.206 175.900 0.371 0.000 1.480 210 Y CA -2.212 55.958 58.100 0.117 0.000 1.096 210 Y CB 0.432 39.004 38.460 0.186 0.000 1.828 210 Y HN -0.370 nan 8.280 nan 0.000 0.428 211 K N 1.589 122.088 120.400 0.164 0.000 2.168 211 K HA 0.530 4.850 4.320 -0.001 0.000 0.258 211 K C -1.649 175.124 176.600 0.289 0.000 1.010 211 K CA -0.149 56.216 56.287 0.129 0.000 0.929 211 K CB 1.406 33.800 32.500 -0.175 0.000 0.998 211 K HN 0.459 nan 8.250 nan 0.000 0.479 212 F N 0.500 120.533 119.950 0.138 0.000 2.574 212 F HA 0.410 4.936 4.527 -0.001 0.000 0.313 212 F C -1.371 174.449 175.800 0.034 0.000 1.130 212 F CA -0.735 57.286 58.000 0.036 0.000 0.936 212 F CB 2.217 41.270 39.000 0.087 0.000 1.219 212 F HN 0.520 nan 8.300 nan 0.000 0.445 213 K N 6.865 127.081 120.400 -0.306 0.000 2.378 213 K HA 0.681 5.000 4.320 -0.001 0.000 0.252 213 K C -1.420 175.132 176.600 -0.080 0.000 0.931 213 K CA -0.645 55.575 56.287 -0.112 0.000 0.794 213 K CB 2.609 35.014 32.500 -0.158 0.000 1.181 213 K HN 0.534 nan 8.250 nan 0.000 0.425 214 I N 2.510 123.140 120.570 0.099 0.000 2.509 214 I HA 0.408 4.577 4.170 -0.001 0.000 0.293 214 I C -0.725 175.449 176.117 0.095 0.000 1.020 214 I CA -0.773 60.628 61.300 0.168 0.000 1.088 214 I CB 1.940 40.089 38.000 0.248 0.000 1.267 214 I HN 0.366 nan 8.210 nan 0.000 0.430 215 K N 4.560 125.011 120.400 0.085 0.000 2.502 215 K HA 0.638 4.958 4.320 -0.001 0.000 0.257 215 K C -1.774 174.870 176.600 0.074 0.000 0.938 215 K CA -0.609 55.711 56.287 0.056 0.000 0.819 215 K CB 2.553 35.073 32.500 0.034 0.000 1.333 215 K HN 0.534 nan 8.250 nan 0.000 0.434 216 C N 2.186 121.531 119.300 0.075 0.000 2.322 216 C HA 0.735 5.194 4.460 -0.001 0.000 0.324 216 C C -0.134 174.912 174.990 0.093 0.000 1.249 216 C CA -0.860 58.241 59.018 0.139 0.000 1.453 216 C CB 0.268 28.108 27.740 0.167 0.000 2.145 216 C HN 0.794 nan 8.230 nan 0.000 0.466 217 A N 2.012 124.906 122.820 0.122 0.000 2.331 217 A HA 0.686 5.005 4.320 -0.001 0.000 0.320 217 A C 1.057 178.646 177.584 0.009 0.000 1.138 217 A CA 0.014 52.085 52.037 0.058 0.000 0.790 217 A CB 0.765 19.810 19.000 0.075 0.000 1.206 217 A HN 1.126 nan 8.150 nan 0.000 0.470 218 G N 0.245 108.978 108.800 -0.112 0.000 2.534 218 G HA2 0.235 4.195 3.960 -0.001 0.000 0.217 218 G HA3 0.235 4.195 3.960 -0.001 0.000 0.217 218 G C 0.687 175.597 174.900 0.017 0.000 1.128 218 G CA 1.312 46.261 45.100 -0.253 0.000 0.784 218 G HN 1.886 nan 8.290 nan 0.000 0.542 219 C N -4.233 115.132 119.300 0.109 0.000 3.295 219 C HA 0.591 5.051 4.460 -0.001 0.000 0.341 219 C C -2.268 172.812 174.990 0.149 0.000 1.418 219 C CA -1.176 57.954 59.018 0.187 0.000 1.240 219 C CB 1.247 29.127 27.740 0.232 0.000 1.562 219 C HN -0.003 nan 8.230 nan 0.000 0.457 220 P HA -0.065 nan 4.420 nan 0.000 0.221 220 P C 1.193 178.543 177.300 0.083 0.000 1.145 220 P CA 1.562 64.712 63.100 0.083 0.000 0.795 220 P CB -0.025 31.708 31.700 0.055 0.000 0.775 221 N N -0.391 118.376 118.700 0.112 0.000 2.272 221 N HA -0.162 4.578 4.740 -0.001 0.000 0.185 221 N C 0.346 175.910 175.510 0.091 0.000 1.014 221 N CA 1.278 54.395 53.050 0.111 0.000 0.870 221 N CB -0.935 37.646 38.487 0.156 0.000 0.975 221 N HN 0.115 nan 8.380 nan 0.000 0.433 222 D N -1.093 119.360 120.400 0.088 0.000 2.705 222 D HA -0.162 4.478 4.640 -0.001 0.000 0.240 222 D C 0.042 176.385 176.300 0.073 0.000 1.137 222 D CA 0.147 54.189 54.000 0.070 0.000 0.677 222 D CB -1.517 39.312 40.800 0.049 0.000 1.049 222 D HN 0.289 nan 8.370 nan 0.000 0.427 223 C N -0.241 119.111 119.300 0.087 0.000 2.485 223 C HA 0.046 4.505 4.460 -0.001 0.000 0.283 223 C C 2.268 177.322 174.990 0.108 0.000 1.478 223 C CA 0.512 59.584 59.018 0.091 0.000 1.741 223 C CB -1.474 26.325 27.740 0.098 0.000 1.675 223 C HN 0.552 nan 8.230 nan 0.000 0.573 224 V N -2.970 117.009 119.914 0.108 0.000 3.427 224 V HA 0.594 4.714 4.120 -0.001 0.000 0.305 224 V C 1.307 177.456 176.094 0.091 0.000 1.412 224 V CA 0.465 62.848 62.300 0.137 0.000 1.086 224 V CB -1.160 30.755 31.823 0.154 0.000 0.964 224 V HN 0.477 nan 8.190 nan 0.000 0.439 225 A N 1.428 124.284 122.820 0.060 0.000 2.832 225 A HA -0.261 4.059 4.320 -0.001 0.000 0.280 225 A C 1.941 179.535 177.584 0.017 0.000 1.464 225 A CA 1.277 53.334 52.037 0.034 0.000 0.804 225 A CB -2.192 16.825 19.000 0.028 0.000 1.020 225 A HN 1.630 nan 8.150 nan 0.000 0.563 226 S N 0.668 116.379 115.700 0.018 0.000 2.370 226 S HA -0.299 4.171 4.470 -0.001 0.000 0.226 226 S C 1.759 176.332 174.600 -0.044 0.000 1.033 226 S CA 1.583 59.779 58.200 -0.006 0.000 1.011 226 S CB -0.542 62.660 63.200 0.003 0.000 0.852 226 S HN 1.257 nan 8.310 nan 0.000 0.457 227 K N 1.403 121.779 120.400 -0.039 0.000 2.362 227 K HA 0.237 4.556 4.320 -0.001 0.000 0.200 227 K C 1.892 178.458 176.600 -0.056 0.000 1.046 227 K CA 1.056 57.308 56.287 -0.060 0.000 0.952 227 K CB -0.310 32.167 32.500 -0.037 0.000 0.753 227 K HN 0.454 nan 8.250 nan 0.000 0.466 228 A N 1.125 123.920 122.820 -0.041 0.000 2.167 228 A HA 0.216 4.535 4.320 -0.001 0.000 0.208 228 A C 1.629 179.177 177.584 -0.060 0.000 1.198 228 A CA -0.284 51.728 52.037 -0.041 0.000 0.863 228 A CB 0.264 19.252 19.000 -0.021 0.000 0.904 228 A HN 0.199 nan 8.150 nan 0.000 0.484 229 R N 0.076 120.542 120.500 -0.058 0.000 2.476 229 R HA 0.167 4.507 4.340 -0.001 0.000 0.276 229 R C -0.313 175.935 176.300 -0.086 0.000 0.941 229 R CA 0.712 56.776 56.100 -0.060 0.000 1.088 229 R CB 0.582 30.869 30.300 -0.023 0.000 1.216 229 R HN 0.507 nan 8.270 nan 0.000 0.533 230 S N -1.232 114.399 115.700 -0.116 0.000 2.536 230 S HA 0.262 4.732 4.470 -0.001 0.000 0.287 230 S C -0.261 174.180 174.600 -0.265 0.000 1.101 230 S CA -0.860 57.243 58.200 -0.162 0.000 0.950 230 S CB 2.329 65.476 63.200 -0.089 0.000 1.056 230 S HN -0.085 nan 8.310 nan 0.000 0.481 231 D N 0.403 120.545 120.400 -0.430 0.000 2.219 231 D HA 0.099 4.739 4.640 -0.001 0.000 0.205 231 D C -0.355 175.670 176.300 -0.458 0.000 0.970 231 D CA 1.300 54.923 54.000 -0.629 0.000 0.851 231 D CB 0.005 40.063 40.800 -1.238 0.000 0.943 231 D HN 0.503 nan 8.370 nan 0.000 0.488 232 F N 0.261 119.935 119.950 -0.460 0.000 2.716 232 F HA 0.524 5.050 4.527 -0.001 0.000 0.354 232 F C -1.264 174.445 175.800 -0.151 0.000 1.168 232 F CA -0.969 56.890 58.000 -0.235 0.000 1.045 232 F CB 1.108 40.103 39.000 -0.007 0.000 1.311 232 F HN -0.239 nan 8.300 nan 0.000 0.477 233 A N 7.312 129.939 122.820 -0.323 0.000 2.258 233 A HA 0.713 5.033 4.320 -0.001 0.000 0.316 233 A C -0.746 176.696 177.584 -0.236 0.000 1.279 233 A CA -0.526 51.395 52.037 -0.193 0.000 0.876 233 A CB 0.240 19.141 19.000 -0.166 0.000 1.170 233 A HN 0.674 nan 8.150 nan 0.000 0.520 234 I N 3.947 124.460 120.570 -0.094 0.000 2.306 234 I HA 0.326 4.496 4.170 -0.001 0.000 0.288 234 I C -0.737 175.414 176.117 0.055 0.000 1.036 234 I CA 0.060 61.309 61.300 -0.084 0.000 1.221 234 I CB 0.678 38.658 38.000 -0.034 0.000 1.385 234 I HN 0.471 nan 8.210 nan 0.000 0.472 235 I N 5.305 125.885 120.570 0.018 0.000 2.410 235 I HA 0.373 4.542 4.170 -0.001 0.000 0.286 235 I C 0.930 177.147 176.117 0.166 0.000 1.009 235 I CA -0.544 60.819 61.300 0.106 0.000 1.111 235 I CB 1.767 39.785 38.000 0.030 0.000 1.262 235 I HN 0.585 nan 8.210 nan 0.000 0.443 236 G N 3.457 112.458 108.800 0.335 0.000 2.484 236 G HA2 0.389 4.349 3.960 -0.001 0.000 0.235 236 G HA3 0.389 4.349 3.960 -0.001 0.000 0.235 236 G C -0.204 174.852 174.900 0.259 0.000 1.282 236 G CA 0.340 45.669 45.100 0.381 0.000 0.857 236 G HN 0.584 nan 8.290 nan 0.000 0.571 237 T N 0.489 115.220 114.554 0.296 0.000 2.653 237 T HA 0.649 4.999 4.350 -0.001 0.000 0.306 237 T C -1.905 173.091 174.700 0.494 0.000 1.426 237 T CA -0.319 61.929 62.100 0.247 0.000 1.008 237 T CB 0.585 69.463 68.868 0.016 0.000 1.692 237 T HN 1.201 nan 8.240 nan 0.000 0.483 238 W N 0.204 121.627 121.300 0.205 0.000 3.042 238 W HA 0.784 5.444 4.660 -0.001 0.000 0.342 238 W C -0.210 176.331 176.519 0.037 0.000 1.240 238 W CA -0.859 56.589 57.345 0.171 0.000 1.166 238 W CB 0.925 30.444 29.460 0.098 0.000 1.469 238 W HN 0.580 nan 8.180 nan 0.000 0.579 239 K N -0.152 120.312 120.400 0.108 0.000 2.399 239 K HA 0.033 4.352 4.320 -0.001 0.000 0.196 239 K C 0.093 176.711 176.600 0.030 0.000 1.103 239 K CA 0.308 56.519 56.287 -0.127 0.000 0.986 239 K CB 0.338 32.602 32.500 -0.393 0.000 0.952 239 K HN 0.575 nan 8.250 nan 0.000 0.541 240 D N 0.279 120.803 120.400 0.205 0.000 2.541 240 D HA 0.091 4.730 4.640 -0.001 0.000 0.276 240 D C -0.224 176.232 176.300 0.259 0.000 1.190 240 D CA -0.410 53.688 54.000 0.164 0.000 1.095 240 D CB -0.097 40.762 40.800 0.098 0.000 1.173 240 D HN -0.292 nan 8.370 nan 0.000 0.604 241 D N -0.462 120.023 120.400 0.141 0.000 2.302 241 D HA 0.285 4.924 4.640 -0.001 0.000 0.248 241 D C 0.151 176.479 176.300 0.047 0.000 1.094 241 D CA -0.275 53.795 54.000 0.117 0.000 0.897 241 D CB 0.696 41.532 40.800 0.059 0.000 1.200 241 D HN 0.267 nan 8.370 nan 0.000 0.429 242 I N 1.908 122.517 120.570 0.065 0.000 2.752 242 I HA -0.115 4.055 4.170 -0.001 0.000 0.289 242 I C 1.049 177.122 176.117 -0.074 0.000 1.197 242 I CA 0.540 61.791 61.300 -0.082 0.000 1.432 242 I CB 0.261 38.259 38.000 -0.003 0.000 1.359 242 I HN -0.020 nan 8.210 nan 0.000 0.571 243 K N 5.586 125.911 120.400 -0.126 0.000 2.297 243 K HA 0.411 4.730 4.320 -0.001 0.000 0.286 243 K C -0.993 175.577 176.600 -0.050 0.000 1.053 243 K CA -0.393 55.851 56.287 -0.072 0.000 0.940 243 K CB 1.234 33.688 32.500 -0.078 0.000 1.019 243 K HN 0.313 nan 8.250 nan 0.000 0.475 244 V N 3.287 123.191 119.914 -0.017 0.000 2.378 244 V HA 0.049 4.168 4.120 -0.001 0.000 0.288 244 V C -0.416 175.688 176.094 0.016 0.000 1.016 244 V CA -0.892 61.408 62.300 0.000 0.000 0.840 244 V CB 1.394 33.227 31.823 0.017 0.000 0.994 244 V HN 0.702 nan 8.190 nan 0.000 0.431 245 D N 4.375 124.788 120.400 0.021 0.000 2.393 245 D HA 0.144 4.783 4.640 -0.001 0.000 0.232 245 D C 1.115 177.441 176.300 0.044 0.000 1.192 245 D CA -0.115 53.903 54.000 0.031 0.000 0.882 245 D CB 1.405 42.223 40.800 0.030 0.000 1.038 245 D HN 0.443 nan 8.370 nan 0.000 0.499 246 Q N 2.829 122.662 119.800 0.055 0.000 2.124 246 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 246 Q C 1.661 177.713 176.000 0.087 0.000 0.977 246 Q CA 1.149 57.003 55.803 0.086 0.000 0.850 246 Q CB 0.008 28.803 28.738 0.095 0.000 0.901 246 Q HN 0.775 nan 8.270 nan 0.000 0.429 247 E N 0.096 120.333 120.200 0.062 0.000 2.152 247 E HA -0.074 4.276 4.350 -0.001 0.000 0.192 247 E C 1.793 178.412 176.600 0.031 0.000 0.983 247 E CA 1.049 57.480 56.400 0.053 0.000 0.818 247 E CB -0.147 29.575 29.700 0.037 0.000 0.758 247 E HN 0.188 nan 8.360 nan 0.000 0.467 248 A N 1.721 124.554 122.820 0.022 0.000 1.930 248 A HA -0.032 4.288 4.320 -0.001 0.000 0.217 248 A C 2.508 180.107 177.584 0.025 0.000 1.175 248 A CA 1.158 53.190 52.037 -0.008 0.000 0.627 248 A CB -0.594 18.420 19.000 0.022 0.000 0.815 248 A HN 0.165 nan 8.150 nan 0.000 0.443 249 V N 0.212 120.156 119.914 0.049 0.000 2.343 249 V HA -0.284 3.836 4.120 -0.001 0.000 0.247 249 V C 2.400 178.413 176.094 -0.135 0.000 1.051 249 V CA 2.367 64.638 62.300 -0.048 0.000 1.036 249 V CB -0.709 31.007 31.823 -0.177 0.000 0.654 249 V HN 0.538 nan 8.190 nan 0.000 0.451 250 K N -0.094 120.309 120.400 0.005 0.000 2.097 250 K HA -0.227 4.092 4.320 -0.001 0.000 0.206 250 K C 2.212 178.844 176.600 0.054 0.000 1.049 250 K CA 1.603 57.951 56.287 0.102 0.000 0.933 250 K CB -0.154 32.446 32.500 0.168 0.000 0.717 250 K HN 0.424 nan 8.250 nan 0.000 0.442 251 E N 0.311 120.516 120.200 0.008 0.000 2.077 251 E HA -0.200 4.150 4.350 -0.001 0.000 0.193 251 E C 1.594 178.202 176.600 0.014 0.000 0.989 251 E CA 1.519 57.915 56.400 -0.007 0.000 0.800 251 E CB -0.178 29.466 29.700 -0.093 0.000 0.746 251 E HN 0.285 nan 8.360 nan 0.000 0.452 252 Y N 0.147 120.410 120.300 -0.061 0.000 2.145 252 Y HA -0.089 4.460 4.550 -0.001 0.000 0.286 252 Y C 2.342 177.936 175.900 -0.510 0.000 1.145 252 Y CA 1.262 59.170 58.100 -0.320 0.000 1.148 252 Y CB -0.952 37.277 38.460 -0.386 0.000 0.981 252 Y HN 0.176 nan 8.280 nan 0.000 0.507 253 A N -0.277 122.435 122.820 -0.180 0.000 2.024 253 A HA -0.228 4.091 4.320 -0.001 0.000 0.220 253 A C 2.389 179.974 177.584 0.001 0.000 1.164 253 A CA 1.963 53.921 52.037 -0.131 0.000 0.643 253 A CB -1.088 17.951 19.000 0.066 0.000 0.806 253 A HN 0.520 nan 8.150 nan 0.000 0.451 254 S N -1.184 114.552 115.700 0.060 0.000 2.447 254 S HA -0.115 4.355 4.470 -0.001 0.000 0.233 254 S C 1.557 176.286 174.600 0.215 0.000 1.006 254 S CA 1.062 59.350 58.200 0.147 0.000 0.957 254 S CB -0.537 62.771 63.200 0.181 0.000 0.773 254 S HN 1.039 nan 8.310 nan 0.000 0.507 255 W N -0.552 120.783 121.300 0.058 0.000 2.977 255 W HA 0.500 5.159 4.660 -0.001 0.000 0.236 255 W C 0.180 176.733 176.519 0.056 0.000 1.053 255 W CA -0.640 56.737 57.345 0.053 0.000 1.375 255 W CB -0.007 29.479 29.460 0.044 0.000 0.814 255 W HN 0.154 nan 8.180 nan 0.000 0.713 256 M N 3.821 122.942 119.600 -0.798 0.000 2.188 256 M HA 0.174 4.653 4.480 -0.001 0.000 0.357 256 M C -0.311 175.786 176.300 -0.337 0.000 1.204 256 M CA -0.086 54.752 55.300 -0.770 0.000 1.095 256 M CB 0.999 32.888 32.600 -1.185 0.000 1.604 256 M HN -0.229 nan 8.290 nan 0.000 0.464 257 D N 5.238 125.528 120.400 -0.183 0.000 2.489 257 D HA 0.084 4.723 4.640 -0.001 0.000 0.237 257 D C 0.910 177.138 176.300 -0.120 0.000 1.212 257 D CA 0.276 54.224 54.000 -0.087 0.000 1.058 257 D CB -0.215 40.570 40.800 -0.024 0.000 1.098 257 D HN 0.649 nan 8.370 nan 0.000 0.509 258 I N 1.615 122.089 120.570 -0.161 0.000 2.315 258 I HA -0.208 3.962 4.170 -0.001 0.000 0.248 258 I C 2.152 178.236 176.117 -0.056 0.000 1.117 258 I CA 0.584 61.757 61.300 -0.211 0.000 1.404 258 I CB 0.025 37.749 38.000 -0.460 0.000 1.071 258 I HN 0.295 nan 8.210 nan 0.000 0.419 259 E N 1.602 121.834 120.200 0.052 0.000 2.058 259 E HA -0.239 4.110 4.350 -0.001 0.000 0.194 259 E C 1.884 178.508 176.600 0.040 0.000 0.997 259 E CA 1.787 58.237 56.400 0.084 0.000 0.801 259 E CB -0.079 29.684 29.700 0.104 0.000 0.746 259 E HN 0.371 nan 8.360 nan 0.000 0.450 260 N N -0.152 118.561 118.700 0.022 0.000 2.290 260 N HA -0.047 4.693 4.740 -0.001 0.000 0.179 260 N C 1.217 176.739 175.510 0.021 0.000 1.016 260 N CA 0.937 53.998 53.050 0.019 0.000 0.871 260 N CB 0.061 38.559 38.487 0.018 0.000 0.987 260 N HN 0.332 nan 8.380 nan 0.000 0.431 261 E N -0.003 120.201 120.200 0.006 0.000 2.447 261 E HA 0.067 4.417 4.350 -0.001 0.000 0.195 261 E C 1.060 177.726 176.600 0.110 0.000 1.028 261 E CA 0.156 56.576 56.400 0.033 0.000 0.876 261 E CB 0.796 30.479 29.700 -0.028 0.000 0.885 261 E HN 0.073 nan 8.360 nan 0.000 0.500 262 V N -0.958 118.985 119.914 0.049 0.000 3.442 262 V HA -0.066 4.053 4.120 -0.001 0.000 0.205 262 V C 1.909 178.052 176.094 0.082 0.000 1.320 262 V CA 0.096 62.435 62.300 0.066 0.000 1.306 262 V CB 0.006 31.758 31.823 -0.118 0.000 1.267 262 V HN -0.023 nan 8.190 nan 0.000 0.538 263 V N 0.712 120.651 119.914 0.041 0.000 2.231 263 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 263 V C 2.312 178.433 176.094 0.044 0.000 1.054 263 V CA 2.373 64.706 62.300 0.055 0.000 1.015 263 V CB -0.740 31.130 31.823 0.079 0.000 0.638 263 V HN 0.470 nan 8.190 nan 0.000 0.444 264 K N -0.566 119.854 120.400 0.033 0.000 2.439 264 K HA 0.061 4.381 4.320 -0.001 0.000 0.197 264 K C 1.667 178.261 176.600 -0.010 0.000 1.041 264 K CA 0.729 57.025 56.287 0.014 0.000 0.970 264 K CB -0.044 32.463 32.500 0.012 0.000 0.773 264 K HN 0.429 nan 8.250 nan 0.000 0.479 265 L N 0.050 121.263 121.223 -0.015 0.000 2.616 265 L HA 0.095 4.435 4.340 -0.001 0.000 0.229 265 L C 0.943 177.737 176.870 -0.127 0.000 1.110 265 L CA -0.478 54.295 54.840 -0.112 0.000 0.884 265 L CB 0.463 42.386 42.059 -0.227 0.000 1.115 265 L HN 0.122 nan 8.230 nan 0.000 0.481 266 C N 3.019 122.309 119.300 -0.017 0.000 2.629 266 C HA 0.156 4.616 4.460 -0.001 0.000 0.410 266 C C -0.026 174.953 174.990 -0.018 0.000 1.339 266 C CA -1.307 57.714 59.018 0.006 0.000 1.810 266 C CB 0.372 28.137 27.740 0.042 0.000 2.549 266 C HN 0.208 nan 8.230 nan 0.000 0.589 267 P HA -0.074 nan 4.420 nan 0.000 0.222 267 P C 1.028 178.318 177.300 -0.016 0.000 1.147 267 P CA 2.217 65.300 63.100 -0.028 0.000 0.790 267 P CB -0.124 31.559 31.700 -0.027 0.000 0.780 268 T N -6.540 108.010 114.554 -0.007 0.000 3.040 268 T HA 0.417 4.767 4.350 -0.001 0.000 0.266 268 T C 1.304 176.006 174.700 0.003 0.000 1.005 268 T CA 0.372 62.470 62.100 -0.004 0.000 0.906 268 T CB -0.515 68.350 68.868 -0.005 0.000 1.082 268 T HN 0.190 nan 8.240 nan 0.000 0.531 269 G N 1.387 110.191 108.800 0.008 0.000 2.273 269 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.280 269 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.280 269 G C 0.854 175.767 174.900 0.022 0.000 1.047 269 G CA 0.095 45.204 45.100 0.015 0.000 0.869 269 G HN 1.086 nan 8.290 nan 0.000 0.502 270 A N -0.931 121.905 122.820 0.026 0.000 2.132 270 A HA 0.595 4.914 4.320 -0.001 0.000 0.213 270 A C 1.147 178.756 177.584 0.041 0.000 1.154 270 A CA 1.045 53.100 52.037 0.030 0.000 0.753 270 A CB 0.313 19.332 19.000 0.030 0.000 0.826 270 A HN 1.251 nan 8.150 nan 0.000 0.469 271 I N 0.427 121.025 120.570 0.047 0.000 2.378 271 I HA 0.424 4.594 4.170 -0.001 0.000 0.291 271 I C -1.137 175.024 176.117 0.074 0.000 0.992 271 I CA -0.706 60.629 61.300 0.058 0.000 1.154 271 I CB 1.308 39.337 38.000 0.048 0.000 1.315 271 I HN 0.063 nan 8.210 nan 0.000 0.448 272 K N 7.725 128.184 120.400 0.098 0.000 2.426 272 K HA 0.427 4.747 4.320 -0.001 0.000 0.251 272 K C -1.764 174.970 176.600 0.224 0.000 0.941 272 K CA -0.770 55.590 56.287 0.122 0.000 0.808 272 K CB 2.661 35.204 32.500 0.071 0.000 1.265 272 K HN 0.619 nan 8.250 nan 0.000 0.432 273 W N 4.716 126.010 121.300 -0.011 0.000 2.968 273 W HA 0.123 4.783 4.660 0.000 0.000 0.337 273 W C -1.002 175.511 176.519 -0.010 0.000 1.060 273 W CA -0.547 56.790 57.345 -0.013 0.000 1.240 273 W CB 1.533 30.980 29.460 -0.023 0.000 1.370 273 W HN 0.843 nan 8.180 nan 0.000 0.459 274 D N 2.597 122.602 120.400 -0.657 0.000 2.398 274 D HA 0.241 4.881 4.640 -0.001 0.000 0.210 274 D C 1.399 177.225 176.300 -0.791 0.000 1.094 274 D CA 0.690 54.352 54.000 -0.562 0.000 0.839 274 D CB 0.569 41.181 40.800 -0.313 0.000 0.963 274 D HN 0.750 nan 8.370 nan 0.000 0.506 275 G N 0.634 108.479 108.800 -1.592 0.000 2.352 275 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.204 275 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.204 275 G C 0.939 175.308 174.900 -0.884 0.000 1.004 275 G CA 0.313 44.782 45.100 -1.052 0.000 0.648 275 G HN 0.420 nan 8.290 nan 0.000 0.491 276 K N -0.150 119.743 120.400 -0.845 0.000 2.412 276 K HA 0.230 4.549 4.320 -0.001 0.000 0.201 276 K C -0.272 176.227 176.600 -0.169 0.000 1.275 276 K CA 0.185 56.266 56.287 -0.343 0.000 0.910 276 K CB 0.505 32.898 32.500 -0.178 0.000 1.346 276 K HN 0.256 nan 8.250 nan 0.000 0.490 277 E N 1.722 121.790 120.200 -0.219 0.000 2.171 277 E HA 0.178 4.528 4.350 -0.001 0.000 0.271 277 E C -1.269 175.484 176.600 0.254 0.000 0.916 277 E CA -0.648 55.795 56.400 0.071 0.000 0.774 277 E CB 2.164 31.873 29.700 0.015 0.000 1.128 277 E HN 0.090 nan 8.360 nan 0.000 0.403 278 L N 2.297 123.786 121.223 0.444 0.000 2.312 278 L HA 0.344 4.684 4.340 -0.001 0.000 0.281 278 L C -0.541 176.442 176.870 0.187 0.000 1.070 278 L CA 0.251 55.329 54.840 0.398 0.000 0.805 278 L CB 1.289 43.504 42.059 0.261 0.000 1.174 278 L HN 0.362 nan 8.230 nan 0.000 0.434 279 T N 5.826 120.469 114.554 0.148 0.000 2.861 279 T HA 0.632 4.981 4.350 -0.001 0.000 0.287 279 T C -0.542 174.203 174.700 0.074 0.000 1.003 279 T CA -0.281 61.873 62.100 0.089 0.000 0.977 279 T CB 1.244 70.152 68.868 0.066 0.000 0.996 279 T HN 0.397 nan 8.240 nan 0.000 0.448 280 I N 2.163 122.768 120.570 0.059 0.000 2.447 280 I HA 0.280 4.450 4.170 -0.001 0.000 0.287 280 I C -0.713 175.433 176.117 0.049 0.000 1.023 280 I CA -0.834 60.499 61.300 0.055 0.000 1.083 280 I CB 1.924 39.959 38.000 0.058 0.000 1.245 280 I HN 0.522 nan 8.210 nan 0.000 0.434 281 D N 6.009 126.435 120.400 0.043 0.000 2.422 281 D HA 0.122 4.762 4.640 -0.001 0.000 0.227 281 D C 0.750 177.072 176.300 0.038 0.000 1.190 281 D CA 0.148 54.169 54.000 0.034 0.000 0.905 281 D CB 0.520 41.335 40.800 0.025 0.000 1.034 281 D HN 0.410 nan 8.370 nan 0.000 0.507 282 N N 2.815 121.543 118.700 0.046 0.000 2.459 282 N HA -0.061 4.678 4.740 -0.001 0.000 0.181 282 N C 1.384 176.910 175.510 0.026 0.000 1.046 282 N CA 0.302 53.387 53.050 0.058 0.000 0.904 282 N CB 0.351 38.890 38.487 0.087 0.000 0.964 282 N HN 0.408 nan 8.380 nan 0.000 0.444 283 R N 0.929 121.437 120.500 0.014 0.000 2.115 283 R HA -0.027 4.313 4.340 -0.001 0.000 0.230 283 R C 1.081 177.377 176.300 -0.008 0.000 1.111 283 R CA 0.842 56.940 56.100 -0.002 0.000 0.976 283 R CB 0.108 30.407 30.300 -0.002 0.000 0.870 283 R HN 0.227 nan 8.270 nan 0.000 0.445 284 E N -0.174 120.027 120.200 0.001 0.000 2.415 284 E HA -0.010 4.339 4.350 -0.001 0.000 0.197 284 E C 0.585 177.183 176.600 -0.004 0.000 1.007 284 E CA -0.028 56.370 56.400 -0.002 0.000 0.890 284 E CB -0.079 29.624 29.700 0.004 0.000 0.891 284 E HN 0.126 nan 8.360 nan 0.000 0.496 285 C N 1.732 121.035 119.300 0.005 0.000 2.662 285 C HA 0.171 4.631 4.460 -0.001 0.000 0.420 285 C C 1.735 176.701 174.990 -0.041 0.000 1.314 285 C CA -0.191 58.831 59.018 0.007 0.000 1.963 285 C CB -0.008 27.764 27.740 0.054 0.000 2.686 285 C HN 0.240 nan 8.230 nan 0.000 0.609 286 V N 2.577 122.460 119.914 -0.051 0.000 3.276 286 V HA 0.457 4.577 4.120 -0.001 0.000 0.319 286 V C 0.697 176.703 176.094 -0.146 0.000 1.427 286 V CA -0.060 62.183 62.300 -0.094 0.000 1.102 286 V CB -1.170 30.617 31.823 -0.060 0.000 1.020 286 V HN 1.051 nan 8.190 nan 0.000 0.456 287 R N -0.196 120.214 120.500 -0.149 0.000 3.267 287 R HA -0.205 4.135 4.340 -0.001 0.000 0.254 287 R C 1.171 177.421 176.300 -0.084 0.000 0.993 287 R CA 0.734 56.694 56.100 -0.233 0.000 0.670 287 R CB -2.685 27.088 30.300 -0.878 0.000 1.125 287 R HN 0.941 nan 8.270 nan 0.000 0.434 288 C N -1.849 117.455 119.300 0.007 0.000 2.514 288 C HA 0.223 4.683 4.460 -0.001 0.000 0.271 288 C C 1.657 176.690 174.990 0.071 0.000 1.399 288 C CA 0.368 59.403 59.018 0.027 0.000 1.765 288 C CB 0.219 27.974 27.740 0.026 0.000 1.893 288 C HN 0.755 nan 8.230 nan 0.000 0.531 289 M N -0.645 119.016 119.600 0.101 0.000 3.011 289 M HA -0.208 4.271 4.480 -0.001 0.000 0.211 289 M C 0.974 177.273 176.300 -0.003 0.000 0.583 289 M CA 1.723 57.053 55.300 0.050 0.000 0.808 289 M CB -2.562 30.059 32.600 0.035 0.000 2.882 289 M HN 0.746 nan 8.290 nan 0.000 0.294 290 H N 0.738 119.790 119.070 -0.030 0.000 2.289 290 H HA -0.168 4.387 4.556 -0.001 0.000 0.296 290 H C 2.221 177.504 175.328 -0.075 0.000 1.091 290 H CA 3.645 59.669 56.048 -0.040 0.000 1.274 290 H CB -0.203 29.543 29.762 -0.027 0.000 1.364 290 H HN 0.764 nan 8.280 nan 0.000 0.490 291 C N -0.480 118.734 119.300 -0.143 0.000 2.440 291 C HA 0.009 4.469 4.460 -0.001 0.000 0.278 291 C C 2.759 177.587 174.990 -0.270 0.000 1.295 291 C CA 0.612 59.490 59.018 -0.233 0.000 1.738 291 C CB -1.281 26.404 27.740 -0.092 0.000 1.987 291 C HN 0.599 nan 8.230 nan 0.000 0.492 292 I N 2.406 122.832 120.570 -0.240 0.000 2.202 292 I HA -0.161 4.008 4.170 -0.001 0.000 0.242 292 I C 2.383 178.301 176.117 -0.332 0.000 1.091 292 I CA 1.741 62.844 61.300 -0.329 0.000 1.368 292 I CB -0.649 37.064 38.000 -0.478 0.000 1.058 292 I HN 0.331 nan 8.210 nan 0.000 0.410 293 N N 0.940 119.456 118.700 -0.306 0.000 2.137 293 N HA -0.181 4.558 4.740 -0.001 0.000 0.190 293 N C 1.728 177.193 175.510 -0.076 0.000 1.017 293 N CA 1.158 54.168 53.050 -0.066 0.000 0.859 293 N CB -0.262 38.213 38.487 -0.019 0.000 1.002 293 N HN 0.286 nan 8.380 nan 0.000 0.428 294 K N -0.002 120.229 120.400 -0.282 0.000 2.167 294 K HA 0.152 4.471 4.320 -0.001 0.000 0.203 294 K C 0.555 176.915 176.600 -0.400 0.000 1.052 294 K CA 0.607 56.686 56.287 -0.346 0.000 0.956 294 K CB 0.207 32.392 32.500 -0.525 0.000 0.735 294 K HN 0.271 nan 8.250 nan 0.000 0.451 295 M N 1.404 120.764 119.600 -0.399 0.000 2.952 295 M HA 0.135 4.614 4.480 -0.001 0.000 0.259 295 M C -2.000 174.266 176.300 -0.057 0.000 1.306 295 M CA -1.248 53.715 55.300 -0.561 0.000 0.626 295 M CB 1.747 33.895 32.600 -0.753 0.000 1.423 295 M HN -0.211 nan 8.290 nan 0.000 0.459 296 P HA -0.143 nan 4.420 nan 0.000 0.220 296 P C 0.662 178.109 177.300 0.245 0.000 1.148 296 P CA 1.372 64.642 63.100 0.284 0.000 0.803 296 P CB 0.115 32.025 31.700 0.350 0.000 0.782 297 K N -0.626 119.963 120.400 0.315 0.000 2.439 297 K HA 0.101 4.420 4.320 -0.001 0.000 0.197 297 K C 1.945 178.658 176.600 0.187 0.000 1.041 297 K CA 1.029 57.444 56.287 0.214 0.000 0.970 297 K CB -0.072 32.501 32.500 0.121 0.000 0.773 297 K HN 0.100 nan 8.250 nan 0.000 0.479 298 A N -0.055 122.913 122.820 0.246 0.000 2.127 298 A HA 0.216 4.535 4.320 -0.001 0.000 0.204 298 A C 0.108 177.717 177.584 0.042 0.000 1.243 298 A CA 0.052 52.172 52.037 0.139 0.000 0.887 298 A CB 0.558 19.668 19.000 0.184 0.000 0.933 298 A HN 0.046 nan 8.150 nan 0.000 0.479 299 L N 0.470 121.698 121.223 0.008 0.000 2.365 299 L HA 0.547 4.886 4.340 -0.001 0.000 0.273 299 L C -0.446 176.363 176.870 -0.101 0.000 1.000 299 L CA -0.014 54.786 54.840 -0.066 0.000 0.819 299 L CB 1.952 43.943 42.059 -0.114 0.000 1.284 299 L HN 0.119 nan 8.230 nan 0.000 0.418 300 K N 3.306 123.611 120.400 -0.158 0.000 2.469 300 K HA 0.572 4.892 4.320 -0.001 0.000 0.254 300 K C -2.627 173.703 176.600 -0.452 0.000 0.939 300 K CA -1.902 54.251 56.287 -0.223 0.000 0.812 300 K CB 2.279 34.700 32.500 -0.131 0.000 1.301 300 K HN 0.209 nan 8.250 nan 0.000 0.433 301 P HA -0.067 nan 4.420 nan 0.000 0.265 301 P C -0.030 176.746 177.300 -0.873 0.000 1.187 301 P CA 0.136 62.467 63.100 -1.281 0.000 0.766 301 P CB 0.452 31.651 31.700 -0.836 0.000 0.820 302 G N 1.768 109.877 108.800 -1.152 0.000 2.712 302 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.258 302 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.258 302 G C 0.516 175.345 174.900 -0.118 0.000 1.241 302 G CA -0.259 44.610 45.100 -0.384 0.000 0.923 302 G HN 0.396 nan 8.290 nan 0.000 0.548 303 D N -0.500 119.898 120.400 -0.003 0.000 2.249 303 D HA -0.026 4.613 4.640 -0.001 0.000 0.205 303 D C 0.856 177.223 176.300 0.111 0.000 0.962 303 D CA 0.679 54.704 54.000 0.042 0.000 0.860 303 D CB 0.244 41.061 40.800 0.029 0.000 0.955 303 D HN 0.515 nan 8.370 nan 0.000 0.505 304 E N 1.713 122.000 120.200 0.145 0.000 1.802 304 E HA 0.148 4.497 4.350 -0.001 0.000 0.265 304 E C -0.123 176.669 176.600 0.320 0.000 1.168 304 E CA -0.031 56.473 56.400 0.174 0.000 1.033 304 E CB 0.386 30.130 29.700 0.073 0.000 1.095 304 E HN 0.065 nan 8.360 nan 0.000 0.436 305 R N 0.664 121.375 120.500 0.351 0.000 2.536 305 R HA 0.674 5.013 4.340 -0.001 0.000 0.279 305 R C 0.430 176.985 176.300 0.425 0.000 1.001 305 R CA -0.342 56.015 56.100 0.427 0.000 1.027 305 R CB 1.689 32.172 30.300 0.305 0.000 1.096 305 R HN 0.459 nan 8.270 nan 0.000 0.502 306 G N -0.443 108.526 108.800 0.281 0.000 2.512 306 G HA2 0.551 4.511 3.960 -0.001 0.000 0.186 306 G HA3 0.551 4.511 3.960 -0.001 0.000 0.186 306 G C -1.919 172.840 174.900 -0.234 0.000 1.189 306 G CA -0.012 44.929 45.100 -0.265 0.000 0.994 306 G HN 0.704 nan 8.290 nan 0.000 0.506 307 A N -1.029 121.476 122.820 -0.525 0.000 2.539 307 A HA 0.832 5.152 4.320 -0.001 0.000 0.296 307 A C -0.597 176.824 177.584 -0.270 0.000 1.073 307 A CA -0.243 51.616 52.037 -0.297 0.000 0.700 307 A CB 1.596 20.353 19.000 -0.406 0.000 1.296 307 A HN 0.952 nan 8.150 nan 0.000 0.405 308 T N 1.908 116.382 114.554 -0.134 0.000 2.829 308 T HA 0.553 4.903 4.350 -0.001 0.000 0.282 308 T C -0.168 174.418 174.700 -0.189 0.000 0.990 308 T CA 0.093 62.120 62.100 -0.121 0.000 1.028 308 T CB 0.370 69.199 68.868 -0.064 0.000 0.951 308 T HN 0.407 nan 8.240 nan 0.000 0.460 309 I N 3.741 124.164 120.570 -0.245 0.000 2.336 309 I HA 0.325 4.495 4.170 -0.001 0.000 0.292 309 I C -0.864 175.033 176.117 -0.367 0.000 0.991 309 I CA -0.865 60.195 61.300 -0.399 0.000 1.227 309 I CB 1.111 38.769 38.000 -0.569 0.000 1.366 309 I HN 0.199 nan 8.210 nan 0.000 0.466 310 L N 7.396 128.381 121.223 -0.397 0.000 2.296 310 L HA 0.505 4.845 4.340 -0.001 0.000 0.286 310 L C -0.427 176.135 176.870 -0.513 0.000 1.023 310 L CA -0.350 54.269 54.840 -0.368 0.000 0.812 310 L CB 1.411 43.332 42.059 -0.232 0.000 1.223 310 L HN 0.426 nan 8.230 nan 0.000 0.421 311 I N 2.034 122.189 120.570 -0.693 0.000 2.493 311 I HA 0.726 4.895 4.170 -0.001 0.000 0.298 311 I C 0.875 176.331 176.117 -1.101 0.000 0.998 311 I CA 0.677 61.483 61.300 -0.822 0.000 1.137 311 I CB 1.723 39.228 38.000 -0.826 0.000 1.310 311 I HN 0.698 nan 8.210 nan 0.000 0.445 312 G N 4.051 112.375 108.800 -0.793 0.000 2.259 312 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.217 312 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.217 312 G C 0.751 175.412 174.900 -0.397 0.000 1.001 312 G CA -0.202 44.488 45.100 -0.682 0.000 0.627 312 G HN 1.228 nan 8.290 nan 0.000 0.501 313 G N 1.155 109.765 108.800 -0.317 0.000 2.163 313 G HA2 0.459 4.419 3.960 -0.001 0.000 0.239 313 G HA3 0.459 4.419 3.960 -0.001 0.000 0.239 313 G C 0.191 174.965 174.900 -0.211 0.000 1.148 313 G CA 1.441 46.424 45.100 -0.196 0.000 0.880 313 G HN 1.603 nan 8.290 nan 0.000 0.466 314 K N 0.435 120.747 120.400 -0.147 0.000 2.685 314 K HA 0.667 4.986 4.320 -0.001 0.000 0.290 314 K C -0.304 176.241 176.600 -0.092 0.000 1.018 314 K CA -0.718 55.483 56.287 -0.143 0.000 0.860 314 K CB 0.549 32.945 32.500 -0.174 0.000 1.498 314 K HN 0.832 nan 8.250 nan 0.000 0.390 315 A N 1.014 123.783 122.820 -0.084 0.000 2.366 315 A HA 0.346 4.666 4.320 -0.001 0.000 0.250 315 A C -1.661 175.871 177.584 -0.086 0.000 1.099 315 A CA -1.094 50.895 52.037 -0.081 0.000 0.794 315 A CB -0.626 18.332 19.000 -0.069 0.000 1.056 315 A HN 0.667 nan 8.150 nan 0.000 0.499 316 P HA -0.136 nan 4.420 nan 0.000 0.216 316 P C 0.107 177.367 177.300 -0.067 0.000 1.154 316 P CA 0.937 63.922 63.100 -0.192 0.000 0.865 316 P CB -0.131 31.298 31.700 -0.451 0.000 0.789 317 F N -0.982 119.002 119.950 0.057 0.000 2.602 317 F HA -0.060 4.467 4.527 -0.001 0.000 0.367 317 F C 1.984 177.836 175.800 0.086 0.000 1.126 317 F CA -0.015 58.030 58.000 0.075 0.000 1.321 317 F CB -0.754 38.297 39.000 0.084 0.000 1.094 317 F HN -0.196 nan 8.300 nan 0.000 0.594 318 V N 0.670 120.845 119.914 0.436 0.000 0.680 318 V HA -0.465 3.655 4.120 -0.001 0.000 0.092 318 V C 1.450 177.693 176.094 0.250 0.000 0.951 318 V CA 1.786 64.246 62.300 0.265 0.000 3.133 318 V CB -1.274 30.648 31.823 0.166 0.000 0.288 318 V HN 0.842 nan 8.190 nan 0.000 0.247 319 E N 2.549 122.886 120.200 0.229 0.000 2.479 319 E HA 0.440 4.789 4.350 -0.001 0.000 0.193 319 E C 0.698 177.493 176.600 0.326 0.000 1.049 319 E CA 0.766 57.339 56.400 0.289 0.000 0.870 319 E CB 0.770 30.715 29.700 0.407 0.000 0.944 319 E HN 1.316 nan 8.360 nan 0.000 0.492 320 G N 1.074 110.005 108.800 0.217 0.000 2.465 320 G HA2 0.134 4.093 3.960 -0.001 0.000 0.681 320 G HA3 0.134 4.093 3.960 -0.001 0.000 0.681 320 G C -0.727 174.248 174.900 0.124 0.000 1.340 320 G CA -0.650 44.554 45.100 0.175 0.000 0.884 320 G HN 0.229 nan 8.290 nan 0.000 0.650 321 A N -0.170 122.684 122.820 0.057 0.000 2.407 321 A HA 0.743 5.063 4.320 -0.001 0.000 0.248 321 A C 0.402 178.034 177.584 0.080 0.000 1.082 321 A CA 0.261 52.310 52.037 0.020 0.000 0.785 321 A CB 0.918 19.907 19.000 -0.019 0.000 1.020 321 A HN 1.944 nan 8.150 nan 0.000 0.489 322 V N 3.465 123.404 119.914 0.042 0.000 2.623 322 V HA 0.299 4.418 4.120 -0.001 0.000 0.304 322 V C -0.320 175.808 176.094 0.056 0.000 1.054 322 V CA -0.245 62.114 62.300 0.099 0.000 0.882 322 V CB 1.674 33.538 31.823 0.069 0.000 1.002 322 V HN 0.772 nan 8.190 nan 0.000 0.424 323 I N 3.658 124.285 120.570 0.095 0.000 2.371 323 I HA 0.408 4.578 4.170 -0.001 0.000 0.290 323 I C 1.302 177.492 176.117 0.120 0.000 1.028 323 I CA 0.071 61.411 61.300 0.066 0.000 1.345 323 I CB 1.241 39.279 38.000 0.063 0.000 1.407 323 I HN 0.789 nan 8.210 nan 0.000 0.501 324 G N 5.787 114.593 108.800 0.010 0.000 2.484 324 G HA2 0.085 4.044 3.960 -0.001 0.000 0.235 324 G HA3 0.085 4.044 3.960 -0.001 0.000 0.235 324 G C -0.868 174.068 174.900 0.060 0.000 1.282 324 G CA -0.320 44.732 45.100 -0.079 0.000 0.857 324 G HN 0.800 nan 8.290 nan 0.000 0.571 325 W N 0.684 121.939 121.300 -0.074 0.000 2.671 325 W HA 0.622 5.281 4.660 -0.001 0.000 0.360 325 W C -0.587 175.895 176.519 -0.062 0.000 1.128 325 W CA -1.574 55.743 57.345 -0.046 0.000 1.184 325 W CB 0.774 30.231 29.460 -0.004 0.000 1.415 325 W HN 0.379 nan 8.180 nan 0.000 0.604 326 V N 3.422 123.420 119.914 0.140 0.000 2.458 326 V HA 0.203 4.322 4.120 -0.001 0.000 0.287 326 V C 0.813 176.916 176.094 0.015 0.000 1.009 326 V CA 1.166 63.481 62.300 0.024 0.000 1.091 326 V CB -0.110 31.755 31.823 0.070 0.000 0.960 326 V HN 0.915 nan 8.190 nan 0.000 0.476 327 A N 5.164 127.928 122.820 -0.093 0.000 1.970 327 A HA 0.424 4.743 4.320 -0.001 0.000 0.204 327 A C 0.582 178.173 177.584 0.011 0.000 1.325 327 A CA 0.315 52.368 52.037 0.026 0.000 0.767 327 A CB 0.548 19.564 19.000 0.025 0.000 0.949 327 A HN 0.589 nan 8.150 nan 0.000 0.481 328 V N 0.978 120.850 119.914 -0.071 0.000 2.409 328 V HA 0.277 4.397 4.120 -0.001 0.000 0.290 328 V C -2.156 173.909 176.094 -0.049 0.000 1.017 328 V CA -1.040 61.222 62.300 -0.063 0.000 0.841 328 V CB 1.599 33.360 31.823 -0.103 0.000 1.003 328 V HN 0.151 nan 8.190 nan 0.000 0.426 329 P HA -0.092 nan 4.420 nan 0.000 0.215 329 P C -0.111 177.255 177.300 0.109 0.000 1.153 329 P CA 1.451 64.573 63.100 0.036 0.000 0.853 329 P CB 0.233 31.960 31.700 0.045 0.000 0.788 330 F N -1.456 118.454 119.950 -0.066 0.000 2.588 330 F HA 0.550 5.077 4.527 -0.000 0.000 0.314 330 F C -1.522 174.246 175.800 -0.054 0.000 1.134 330 F CA -1.078 56.887 58.000 -0.059 0.000 0.961 330 F CB 1.624 40.597 39.000 -0.045 0.000 1.239 330 F HN -0.392 nan 8.300 nan 0.000 0.448 331 V N 4.915 124.432 119.914 -0.661 0.000 2.925 331 V HA 0.528 4.647 4.120 -0.001 0.000 0.311 331 V C -0.997 174.672 176.094 -0.709 0.000 1.104 331 V CA -0.476 61.545 62.300 -0.464 0.000 0.954 331 V CB 2.254 33.925 31.823 -0.254 0.000 1.022 331 V HN 0.804 nan 8.190 nan 0.000 0.427 332 E N 2.567 122.563 120.200 -0.341 0.000 2.383 332 E HA 0.422 4.771 4.350 -0.001 0.000 0.264 332 E C -0.790 175.714 176.600 -0.160 0.000 1.050 332 E CA 0.029 56.303 56.400 -0.210 0.000 0.896 332 E CB 1.432 31.123 29.700 -0.015 0.000 0.982 332 E HN 0.494 nan 8.360 nan 0.000 0.424 333 V N 3.321 123.171 119.914 -0.106 0.000 2.276 333 V HA 0.284 4.403 4.120 -0.001 0.000 0.268 333 V C -0.429 175.787 176.094 0.203 0.000 1.032 333 V CA -0.391 61.913 62.300 0.006 0.000 0.810 333 V CB 0.329 31.974 31.823 -0.298 0.000 1.060 333 V HN 0.593 nan 8.190 nan 0.000 0.446 334 E N 2.411 122.704 120.200 0.155 0.000 2.263 334 E HA 0.362 4.711 4.350 -0.001 0.000 0.268 334 E C -0.590 175.703 176.600 -0.511 0.000 0.884 334 E CA -0.914 55.453 56.400 -0.055 0.000 0.766 334 E CB 2.406 32.082 29.700 -0.040 0.000 1.196 334 E HN 0.491 nan 8.360 nan 0.000 0.416 335 K N 3.521 123.447 120.400 -0.791 0.000 2.511 335 K HA 0.017 4.336 4.320 -0.001 0.000 0.280 335 K C -1.658 174.647 176.600 -0.493 0.000 1.008 335 K CA -0.593 55.082 56.287 -1.020 0.000 1.050 335 K CB 0.484 32.685 32.500 -0.498 0.000 0.889 335 K HN 0.224 nan 8.250 nan 0.000 0.484 336 P HA 0.072 nan 4.420 nan 0.000 0.249 336 P C -1.154 175.969 177.300 -0.294 0.000 1.583 336 P CA -0.219 62.631 63.100 -0.416 0.000 0.988 336 P CB -0.103 31.500 31.700 -0.161 0.000 1.530 337 Y N -1.227 119.061 120.300 -0.021 0.000 3.689 337 Y HA -0.240 4.309 4.550 -0.001 0.000 0.221 337 Y C 1.221 177.102 175.900 -0.032 0.000 1.247 337 Y CA 0.213 58.295 58.100 -0.031 0.000 1.671 337 Y CB -3.124 35.322 38.460 -0.023 0.000 1.521 337 Y HN 0.083 nan 8.280 nan 0.000 0.632 338 D N 0.761 121.181 120.400 0.034 0.000 2.190 338 D HA -0.185 4.454 4.640 -0.001 0.000 0.200 338 D C 1.936 178.243 176.300 0.013 0.000 0.992 338 D CA 1.640 55.650 54.000 0.016 0.000 0.854 338 D CB -0.014 40.778 40.800 -0.014 0.000 0.936 338 D HN 0.765 nan 8.370 nan 0.000 0.462 339 E N -0.089 120.118 120.200 0.011 0.000 2.072 339 E HA -0.101 4.248 4.350 -0.001 0.000 0.191 339 E C 2.283 178.877 176.600 -0.010 0.000 0.985 339 E CA 0.433 56.827 56.400 -0.009 0.000 0.801 339 E CB 0.041 29.731 29.700 -0.017 0.000 0.750 339 E HN 0.255 nan 8.360 nan 0.000 0.452 340 I N 0.713 121.295 120.570 0.020 0.000 2.315 340 I HA -0.248 3.922 4.170 -0.001 0.000 0.248 340 I C 2.274 178.367 176.117 -0.041 0.000 1.117 340 I CA 1.039 62.353 61.300 0.025 0.000 1.404 340 I CB -0.093 37.935 38.000 0.046 0.000 1.071 340 I HN 0.002 nan 8.210 nan 0.000 0.419 341 K N 0.581 120.984 120.400 0.005 0.000 2.097 341 K HA -0.150 4.169 4.320 -0.001 0.000 0.205 341 K C 1.998 178.554 176.600 -0.074 0.000 1.050 341 K CA 1.165 57.463 56.287 0.019 0.000 0.938 341 K CB -0.076 32.490 32.500 0.109 0.000 0.718 341 K HN 0.308 nan 8.250 nan 0.000 0.442 342 E N 0.841 121.003 120.200 -0.063 0.000 2.077 342 E HA -0.174 4.175 4.350 -0.001 0.000 0.193 342 E C 1.994 178.495 176.600 -0.166 0.000 0.989 342 E CA 1.041 57.388 56.400 -0.088 0.000 0.800 342 E CB -0.072 29.591 29.700 -0.062 0.000 0.746 342 E HN 0.242 nan 8.360 nan 0.000 0.452 343 I N 0.867 121.334 120.570 -0.172 0.000 2.127 343 I HA -0.320 3.849 4.170 -0.001 0.000 0.241 343 I C 2.338 178.204 176.117 -0.419 0.000 1.075 343 I CA 1.051 62.227 61.300 -0.207 0.000 1.334 343 I CB -0.266 37.701 38.000 -0.054 0.000 1.040 343 I HN 0.117 nan 8.210 nan 0.000 0.405 344 L N 0.301 121.114 121.223 -0.684 0.000 1.990 344 L HA -0.279 4.060 4.340 -0.001 0.000 0.213 344 L C 2.551 178.598 176.870 -1.371 0.000 1.072 344 L CA 1.747 55.748 54.840 -1.399 0.000 0.755 344 L CB -0.657 40.395 42.059 -1.679 0.000 0.889 344 L HN 0.251 nan 8.230 nan 0.000 0.432 345 E N -0.322 119.450 120.200 -0.713 0.000 2.077 345 E HA -0.229 4.121 4.350 -0.001 0.000 0.193 345 E C 2.284 178.779 176.600 -0.176 0.000 0.989 345 E CA 1.127 57.358 56.400 -0.283 0.000 0.800 345 E CB -0.191 29.488 29.700 -0.035 0.000 0.746 345 E HN 0.512 nan 8.360 nan 0.000 0.452 346 A N 1.118 123.816 122.820 -0.203 0.000 1.883 346 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 346 A C 2.182 179.733 177.584 -0.055 0.000 1.186 346 A CA 1.243 53.210 52.037 -0.117 0.000 0.624 346 A CB -0.673 18.228 19.000 -0.165 0.000 0.822 346 A HN 0.161 nan 8.150 nan 0.000 0.444 347 I N -1.672 118.796 120.570 -0.169 0.000 2.127 347 I HA -0.315 3.855 4.170 -0.001 0.000 0.241 347 I C 2.579 178.762 176.117 0.111 0.000 1.075 347 I CA 1.392 62.693 61.300 0.002 0.000 1.334 347 I CB -0.409 37.486 38.000 -0.176 0.000 1.040 347 I HN 0.509 nan 8.210 nan 0.000 0.405 348 W N 1.300 122.468 121.300 -0.221 0.000 2.335 348 W HA -0.184 4.476 4.660 -0.001 0.000 0.311 348 W C 2.441 178.890 176.519 -0.116 0.000 1.213 348 W CA 0.745 57.881 57.345 -0.349 0.000 1.274 348 W CB -1.495 27.603 29.460 -0.604 0.000 1.148 348 W HN 0.235 nan 8.180 nan 0.000 0.498 349 D N -0.944 119.584 120.400 0.213 0.000 2.106 349 D HA -0.217 4.423 4.640 -0.001 0.000 0.191 349 D C 1.780 178.211 176.300 0.219 0.000 0.997 349 D CA 1.748 55.858 54.000 0.185 0.000 0.834 349 D CB -1.147 39.745 40.800 0.153 0.000 0.956 349 D HN 0.219 nan 8.370 nan 0.000 0.448 350 W N 0.684 122.026 121.300 0.071 0.000 2.335 350 W HA -0.207 4.453 4.660 -0.001 0.000 0.311 350 W C 2.213 178.830 176.519 0.163 0.000 1.213 350 W CA 1.124 58.527 57.345 0.095 0.000 1.274 350 W CB -0.852 28.660 29.460 0.087 0.000 1.148 350 W HN 0.116 nan 8.180 nan 0.000 0.498 351 W N 1.771 122.963 121.300 -0.179 0.000 2.363 351 W HA -0.178 4.482 4.660 -0.001 0.000 0.296 351 W C 1.944 178.313 176.519 -0.250 0.000 1.212 351 W CA 2.307 59.425 57.345 -0.379 0.000 1.260 351 W CB -0.986 28.338 29.460 -0.227 0.000 1.131 351 W HN -0.020 nan 8.180 nan 0.000 0.530 352 D N -0.348 119.922 120.400 -0.216 0.000 2.224 352 D HA -0.198 4.442 4.640 -0.001 0.000 0.205 352 D C 1.885 178.096 176.300 -0.148 0.000 0.965 352 D CA 1.595 55.440 54.000 -0.259 0.000 0.852 352 D CB -0.075 40.679 40.800 -0.077 0.000 0.947 352 D HN 0.279 nan 8.370 nan 0.000 0.494 353 E N -0.124 120.025 120.200 -0.086 0.000 2.140 353 E HA -0.044 4.306 4.350 -0.001 0.000 0.191 353 E C 1.466 178.013 176.600 -0.087 0.000 0.973 353 E CA 1.001 57.374 56.400 -0.044 0.000 0.829 353 E CB 0.104 29.827 29.700 0.037 0.000 0.781 353 E HN 0.097 nan 8.360 nan 0.000 0.466 354 E N -0.036 120.054 120.200 -0.184 0.000 2.431 354 E HA 0.187 4.537 4.350 -0.001 0.000 0.200 354 E C 0.580 177.073 176.600 -0.178 0.000 0.995 354 E CA 0.541 56.827 56.400 -0.191 0.000 0.915 354 E CB 0.291 29.806 29.700 -0.309 0.000 0.930 354 E HN 0.197 nan 8.360 nan 0.000 0.496 355 G N 1.633 110.303 108.800 -0.217 0.000 2.491 355 G HA2 0.150 4.110 3.960 -0.001 0.000 0.242 355 G HA3 0.150 4.110 3.960 -0.001 0.000 0.242 355 G C -0.063 174.780 174.900 -0.096 0.000 1.266 355 G CA -0.259 44.753 45.100 -0.146 0.000 0.844 355 G HN -0.077 nan 8.290 nan 0.000 0.571 356 K N 0.263 120.649 120.400 -0.023 0.000 2.090 356 K HA 0.243 4.562 4.320 -0.001 0.000 0.250 356 K C -0.115 176.500 176.600 0.025 0.000 1.004 356 K CA -0.655 55.641 56.287 0.016 0.000 0.919 356 K CB 1.132 33.657 32.500 0.041 0.000 1.045 356 K HN 0.393 nan 8.250 nan 0.000 0.471 357 F N 2.488 122.382 119.950 -0.094 0.000 2.549 357 F HA -0.137 4.389 4.527 -0.001 0.000 0.400 357 F C 0.545 176.247 175.800 -0.163 0.000 1.011 357 F CA 0.904 58.832 58.000 -0.121 0.000 1.148 357 F CB -0.142 38.794 39.000 -0.107 0.000 0.993 357 F HN 0.598 nan 8.300 nan 0.000 0.540 358 R N 2.422 122.464 120.500 -0.764 0.000 3.776 358 R HA -0.245 4.094 4.340 -0.001 0.000 0.312 358 R C -0.261 175.799 176.300 -0.401 0.000 1.181 358 R CA 1.000 56.492 56.100 -1.013 0.000 0.836 358 R CB -1.669 27.899 30.300 -1.220 0.000 1.324 358 R HN 0.787 nan 8.270 nan 0.000 0.501 359 E N 1.470 121.652 120.200 -0.029 0.000 2.146 359 E HA 0.172 4.522 4.350 -0.001 0.000 0.282 359 E C -0.049 176.816 176.600 0.441 0.000 0.989 359 E CA -0.704 55.801 56.400 0.175 0.000 0.799 359 E CB 0.692 30.472 29.700 0.133 0.000 1.088 359 E HN 0.023 nan 8.360 nan 0.000 0.397 360 R N 3.304 124.000 120.500 0.326 0.000 2.615 360 R HA 0.080 4.420 4.340 -0.001 0.000 0.270 360 R C 1.264 177.497 176.300 -0.112 0.000 1.081 360 R CA -0.291 55.903 56.100 0.156 0.000 1.154 360 R CB 0.336 30.623 30.300 -0.020 0.000 1.063 360 R HN 0.702 nan 8.270 nan 0.000 0.519 361 I N 2.010 122.275 120.570 -0.508 0.000 2.194 361 I HA -0.220 3.950 4.170 -0.001 0.000 0.246 361 I C 2.010 177.905 176.117 -0.370 0.000 1.093 361 I CA 2.185 63.123 61.300 -0.602 0.000 1.355 361 I CB -0.821 36.813 38.000 -0.609 0.000 1.046 361 I HN 0.854 nan 8.210 nan 0.000 0.413 362 G N -0.499 108.047 108.800 -0.423 0.000 2.469 362 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.219 362 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.219 362 G C 1.572 176.147 174.900 -0.542 0.000 1.150 362 G CA 1.045 45.855 45.100 -0.482 0.000 0.763 362 G HN 0.543 nan 8.290 nan 0.000 0.561 363 E N -0.440 119.535 120.200 -0.375 0.000 2.107 363 E HA -0.031 4.318 4.350 -0.001 0.000 0.191 363 E C 2.362 178.980 176.600 0.031 0.000 0.982 363 E CA 0.433 56.738 56.400 -0.160 0.000 0.809 363 E CB -0.153 29.533 29.700 -0.023 0.000 0.756 363 E HN 0.314 nan 8.360 nan 0.000 0.459 364 L N 1.207 122.427 121.223 -0.006 0.000 2.012 364 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 364 L C 2.001 178.959 176.870 0.147 0.000 1.073 364 L CA 1.618 56.470 54.840 0.020 0.000 0.748 364 L CB -0.293 41.697 42.059 -0.116 0.000 0.891 364 L HN 0.134 nan 8.230 nan 0.000 0.431 365 I N -2.156 118.517 120.570 0.172 0.000 2.226 365 I HA -0.311 3.859 4.170 -0.001 0.000 0.245 365 I C 2.154 178.508 176.117 0.395 0.000 1.100 365 I CA 1.072 62.567 61.300 0.325 0.000 1.374 365 I CB -0.565 37.526 38.000 0.152 0.000 1.057 365 I HN 0.385 nan 8.210 nan 0.000 0.413 366 W N 1.249 122.634 121.300 0.141 0.000 2.358 366 W HA -0.146 4.513 4.660 -0.001 0.000 0.303 366 W C 2.844 179.401 176.519 0.063 0.000 1.208 366 W CA 1.049 58.431 57.345 0.061 0.000 1.274 366 W CB -0.928 28.553 29.460 0.034 0.000 1.138 366 W HN 0.141 nan 8.180 nan 0.000 0.515 367 R N 0.443 121.130 120.500 0.312 0.000 2.090 367 R HA -0.102 4.238 4.340 -0.001 0.000 0.228 367 R C 1.998 178.398 176.300 0.166 0.000 1.110 367 R CA 1.234 57.452 56.100 0.197 0.000 0.973 367 R CB -0.118 30.275 30.300 0.155 0.000 0.869 367 R HN -0.197 nan 8.270 nan 0.000 0.440 368 K N -0.340 120.195 120.400 0.224 0.000 2.323 368 K HA 0.180 4.500 4.320 -0.001 0.000 0.197 368 K C 0.351 177.062 176.600 0.185 0.000 1.043 368 K CA 0.884 57.314 56.287 0.239 0.000 0.997 368 K CB 0.716 33.490 32.500 0.457 0.000 0.807 368 K HN 0.414 nan 8.250 nan 0.000 0.497 369 G N 1.224 110.151 108.800 0.211 0.000 2.692 369 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.686 369 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.686 369 G C 0.350 175.373 174.900 0.205 0.000 1.243 369 G CA -0.122 45.070 45.100 0.154 0.000 0.782 369 G HN -0.001 nan 8.290 nan 0.000 0.625 370 M N 0.788 120.501 119.600 0.188 0.000 2.202 370 M HA -0.000 4.480 4.480 -0.001 0.000 0.262 370 M C 2.488 178.890 176.300 0.170 0.000 1.063 370 M CA 2.436 57.879 55.300 0.238 0.000 1.097 370 M CB -0.502 32.216 32.600 0.197 0.000 1.382 370 M HN 0.689 nan 8.290 nan 0.000 0.413 371 R N -0.413 120.132 120.500 0.076 0.000 2.082 371 R HA -0.234 4.106 4.340 -0.001 0.000 0.234 371 R C 2.177 178.453 176.300 -0.039 0.000 1.136 371 R CA 2.253 58.357 56.100 0.006 0.000 0.935 371 R CB -0.489 29.796 30.300 -0.026 0.000 0.842 371 R HN 0.564 nan 8.270 nan 0.000 0.430 372 E N -0.487 119.695 120.200 -0.031 0.000 2.070 372 E HA -0.249 4.100 4.350 -0.001 0.000 0.197 372 E C 1.817 178.221 176.600 -0.327 0.000 1.004 372 E CA 1.715 58.046 56.400 -0.115 0.000 0.805 372 E CB -0.342 29.377 29.700 0.031 0.000 0.744 372 E HN 0.368 nan 8.360 nan 0.000 0.451 373 F N 0.943 120.661 119.950 -0.387 0.000 2.126 373 F HA -0.149 4.378 4.527 -0.001 0.000 0.299 373 F C 1.783 177.366 175.800 -0.363 0.000 1.096 373 F CA 1.402 59.078 58.000 -0.539 0.000 1.255 373 F CB -0.167 38.738 39.000 -0.159 0.000 0.997 373 F HN 0.036 nan 8.300 nan 0.000 0.479 374 L N -0.297 120.751 121.223 -0.291 0.000 2.141 374 L HA -0.176 4.164 4.340 -0.001 0.000 0.209 374 L C 2.217 178.884 176.870 -0.338 0.000 1.094 374 L CA 1.195 55.836 54.840 -0.330 0.000 0.763 374 L CB -0.524 41.472 42.059 -0.105 0.000 0.908 374 L HN 0.011 nan 8.230 nan 0.000 0.437 375 K N -0.579 119.644 120.400 -0.296 0.000 2.228 375 K HA -0.043 4.277 4.320 -0.001 0.000 0.202 375 K C 1.903 178.309 176.600 -0.322 0.000 1.051 375 K CA 0.563 56.698 56.287 -0.253 0.000 0.960 375 K CB -0.332 32.056 32.500 -0.186 0.000 0.743 375 K HN -0.003 nan 8.250 nan 0.000 0.458 376 V N 1.747 121.368 119.914 -0.489 0.000 2.295 376 V HA -0.206 3.913 4.120 -0.001 0.000 0.246 376 V C 1.936 177.780 176.094 -0.417 0.000 1.049 376 V CA 1.972 63.962 62.300 -0.517 0.000 1.024 376 V CB -0.499 30.808 31.823 -0.861 0.000 0.648 376 V HN 0.392 nan 8.190 nan 0.000 0.447 377 I N -1.174 119.077 120.570 -0.531 0.000 3.684 377 I HA 0.404 4.574 4.170 -0.001 0.000 0.304 377 I C 1.351 177.295 176.117 -0.288 0.000 1.278 377 I CA 0.730 61.776 61.300 -0.423 0.000 1.272 377 I CB -0.746 36.921 38.000 -0.555 0.000 1.029 377 I HN 0.336 nan 8.210 nan 0.000 0.458 378 G N 2.221 110.862 108.800 -0.265 0.000 2.295 378 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.287 378 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.287 378 G C -0.028 174.782 174.900 -0.150 0.000 1.055 378 G CA -0.073 44.920 45.100 -0.178 0.000 0.922 378 G HN 0.441 nan 8.290 nan 0.000 0.503 379 R N -0.408 119.989 120.500 -0.173 0.000 2.832 379 R HA 0.551 4.891 4.340 -0.001 0.000 0.271 379 R C 0.054 176.298 176.300 -0.092 0.000 0.996 379 R CA -0.878 55.149 56.100 -0.121 0.000 0.977 379 R CB 1.067 31.292 30.300 -0.126 0.000 1.168 379 R HN 0.310 nan 8.270 nan 0.000 0.482 380 E N 0.749 120.916 120.200 -0.056 0.000 2.283 380 E HA 0.335 4.685 4.350 -0.001 0.000 0.271 380 E C -0.417 176.172 176.600 -0.018 0.000 1.031 380 E CA -0.560 55.819 56.400 -0.036 0.000 0.868 380 E CB 1.544 31.229 29.700 -0.025 0.000 1.094 380 E HN 0.604 nan 8.360 nan 0.000 0.401 381 A N 2.669 125.484 122.820 -0.008 0.000 2.520 381 A HA 0.031 4.351 4.320 -0.001 0.000 0.245 381 A C 0.102 177.693 177.584 0.012 0.000 1.072 381 A CA 0.337 52.380 52.037 0.011 0.000 0.761 381 A CB 0.168 19.173 19.000 0.008 0.000 1.004 381 A HN 0.481 nan 8.150 nan 0.000 0.499 382 D N 2.188 122.602 120.400 0.024 0.000 2.787 382 D HA 0.183 4.823 4.640 -0.001 0.000 0.246 382 D C 0.870 177.183 176.300 0.022 0.000 1.150 382 D CA -0.498 53.513 54.000 0.018 0.000 0.864 382 D CB 2.138 42.949 40.800 0.018 0.000 1.481 382 D HN 0.237 nan 8.370 nan 0.000 0.509 383 V N 5.005 124.926 119.914 0.010 0.000 2.546 383 V HA -0.239 3.880 4.120 -0.001 0.000 0.254 383 V C 1.974 178.075 176.094 0.011 0.000 1.076 383 V CA 1.920 64.224 62.300 0.007 0.000 1.087 383 V CB -0.303 31.519 31.823 -0.002 0.000 0.674 383 V HN 0.498 nan 8.190 nan 0.000 0.470 384 R N -0.900 119.608 120.500 0.014 0.000 2.316 384 R HA 0.071 4.410 4.340 -0.001 0.000 0.202 384 R C 1.982 178.307 176.300 0.042 0.000 1.029 384 R CA 1.063 57.173 56.100 0.016 0.000 1.018 384 R CB -0.248 30.055 30.300 0.006 0.000 0.888 384 R HN 0.507 nan 8.270 nan 0.000 0.471 385 M N 0.177 119.814 119.600 0.062 0.000 2.506 385 M HA 0.025 4.505 4.480 -0.001 0.000 0.260 385 M C 0.488 176.850 176.300 0.103 0.000 1.104 385 M CA 0.428 55.799 55.300 0.118 0.000 1.112 385 M CB 0.562 33.250 32.600 0.146 0.000 1.401 385 M HN -0.045 nan 8.290 nan 0.000 0.473 386 V N -2.625 117.316 119.914 0.045 0.000 2.769 386 V HA 0.383 4.502 4.120 -0.001 0.000 0.312 386 V C 0.606 176.700 176.094 0.001 0.000 1.058 386 V CA -0.964 61.340 62.300 0.008 0.000 0.952 386 V CB 2.008 33.821 31.823 -0.015 0.000 1.019 386 V HN 0.128 nan 8.190 nan 0.000 0.445 387 K N 1.499 121.889 120.400 -0.016 0.000 2.228 387 K HA 0.494 4.814 4.320 -0.001 0.000 0.202 387 K C 0.527 177.111 176.600 -0.026 0.000 1.051 387 K CA 1.164 57.440 56.287 -0.019 0.000 0.960 387 K CB 0.267 32.752 32.500 -0.026 0.000 0.743 387 K HN 1.123 nan 8.250 nan 0.000 0.458 388 A N 0.976 123.776 122.820 -0.034 0.000 2.604 388 A HA 0.480 4.799 4.320 -0.001 0.000 0.295 388 A C -2.818 174.743 177.584 -0.038 0.000 1.067 388 A CA -1.334 50.682 52.037 -0.034 0.000 0.683 388 A CB 0.834 19.812 19.000 -0.037 0.000 1.281 388 A HN -0.028 nan 8.150 nan 0.000 0.407 389 P HA 0.262 nan 4.420 nan 0.000 0.269 389 P C -0.225 177.048 177.300 -0.045 0.000 1.217 389 P CA -0.181 62.898 63.100 -0.036 0.000 0.783 389 P CB 0.326 32.007 31.700 -0.032 0.000 0.898 390 R N 1.705 122.177 120.500 -0.047 0.000 2.638 390 R HA -0.003 4.337 4.340 -0.001 0.000 0.268 390 R C 0.398 176.665 176.300 -0.056 0.000 1.006 390 R CA 0.037 56.106 56.100 -0.051 0.000 1.088 390 R CB -0.304 29.970 30.300 -0.044 0.000 0.950 390 R HN 0.394 nan 8.270 nan 0.000 0.419 391 N N 1.372 120.040 118.700 -0.054 0.000 2.327 391 N HA -0.039 4.701 4.740 -0.001 0.000 0.231 391 N C -1.385 174.083 175.510 -0.070 0.000 1.130 391 N CA -0.504 52.512 53.050 -0.056 0.000 0.845 391 N CB -0.275 38.185 38.487 -0.045 0.000 1.073 391 N HN 0.830 nan 8.380 nan 0.000 0.496 392 N N -2.076 116.565 118.700 -0.098 0.000 2.484 392 N HA 0.413 5.152 4.740 -0.001 0.000 0.269 392 N C -2.894 172.428 175.510 -0.313 0.000 1.237 392 N CA -1.326 51.606 53.050 -0.197 0.000 0.838 392 N CB 1.725 40.183 38.487 -0.049 0.000 1.593 392 N HN -0.254 nan 8.380 nan 0.000 0.485 393 P HA 0.195 nan 4.420 nan 0.000 0.257 393 P C -0.804 176.240 177.300 -0.428 0.000 1.325 393 P CA 0.102 62.922 63.100 -0.467 0.000 0.850 393 P CB -0.333 31.094 31.700 -0.456 0.000 1.324 394 F N 0.717 120.637 119.950 -0.051 0.000 2.659 394 F HA 0.290 4.817 4.527 -0.001 0.000 0.360 394 F C 1.092 176.798 175.800 -0.158 0.000 1.218 394 F CA -0.520 57.419 58.000 -0.102 0.000 1.317 394 F CB -0.496 38.441 39.000 -0.106 0.000 1.697 394 F HN -0.244 nan 8.300 nan 0.000 0.637 395 M N 0.895 120.484 119.600 -0.019 0.000 2.233 395 M HA 0.334 4.813 4.480 -0.001 0.000 0.355 395 M C -0.529 175.644 176.300 -0.211 0.000 1.191 395 M CA -0.454 54.770 55.300 -0.127 0.000 1.101 395 M CB 1.040 33.490 32.600 -0.250 0.000 1.592 395 M HN 0.112 nan 8.290 nan 0.000 0.461 396 F N 2.198 122.059 119.950 -0.149 0.000 2.427 396 F HA 0.375 4.902 4.527 -0.001 0.000 0.352 396 F C -0.427 175.187 175.800 -0.310 0.000 1.100 396 F CA 0.183 58.126 58.000 -0.096 0.000 1.191 396 F CB 0.413 39.381 39.000 -0.053 0.000 1.128 396 F HN 0.313 nan 8.300 nan 0.000 0.533 397 F N 1.439 121.485 119.950 0.159 0.000 2.469 397 F HA 0.349 4.876 4.527 -0.001 0.000 0.332 397 F C 0.292 176.127 175.800 0.059 0.000 1.103 397 F CA -0.951 57.100 58.000 0.086 0.000 0.979 397 F CB 1.227 40.254 39.000 0.044 0.000 1.137 397 F HN 0.424 nan 8.300 nan 0.000 0.463 398 E N 2.317 122.615 120.200 0.164 0.000 2.366 398 E HA 0.130 4.480 4.350 -0.001 0.000 0.266 398 E C 0.695 177.293 176.600 -0.004 0.000 1.051 398 E CA -0.311 56.114 56.400 0.041 0.000 0.884 398 E CB 1.027 30.729 29.700 0.002 0.000 1.006 398 E HN 0.578 nan 8.360 nan 0.000 0.417 399 K N 1.728 122.019 120.400 -0.182 0.000 2.077 399 K HA -0.272 4.048 4.320 -0.001 0.000 0.213 399 K C 1.333 177.876 176.600 -0.095 0.000 1.051 399 K CA 2.277 58.350 56.287 -0.357 0.000 0.929 399 K CB -0.221 31.685 32.500 -0.990 0.000 0.715 399 K HN 0.584 nan 8.250 nan 0.000 0.451 400 D N 0.280 120.649 120.400 -0.051 0.000 2.378 400 D HA -0.131 4.509 4.640 -0.001 0.000 0.222 400 D C 1.014 177.358 176.300 0.073 0.000 0.980 400 D CA 0.838 54.865 54.000 0.046 0.000 0.907 400 D CB 0.005 40.824 40.800 0.032 0.000 0.899 400 D HN 0.338 nan 8.370 nan 0.000 0.527 401 E N -0.225 120.024 120.200 0.083 0.000 2.447 401 E HA 0.155 4.504 4.350 -0.001 0.000 0.195 401 E C 0.278 176.926 176.600 0.080 0.000 1.028 401 E CA -0.156 56.308 56.400 0.107 0.000 0.876 401 E CB 0.409 30.223 29.700 0.190 0.000 0.885 401 E HN 0.390 nan 8.360 nan 0.000 0.500 402 L N 2.191 123.464 121.223 0.084 0.000 2.350 402 L HA 0.203 4.543 4.340 -0.001 0.000 0.275 402 L C 0.469 177.387 176.870 0.081 0.000 1.099 402 L CA -0.732 54.148 54.840 0.066 0.000 0.808 402 L CB 0.557 42.686 42.059 0.116 0.000 1.149 402 L HN -0.125 nan 8.230 nan 0.000 0.442 403 K N 2.369 122.797 120.400 0.046 0.000 2.350 403 K HA 0.250 4.570 4.320 -0.001 0.000 0.279 403 K C -2.241 174.407 176.600 0.080 0.000 1.027 403 K CA -1.673 54.644 56.287 0.050 0.000 0.969 403 K CB 0.055 32.567 32.500 0.021 0.000 0.954 403 K HN 0.258 nan 8.250 nan 0.000 0.474 404 P HA 0.011 nan 4.420 nan 0.000 0.264 404 P C -0.574 176.762 177.300 0.059 0.000 1.193 404 P CA 0.232 63.376 63.100 0.074 0.000 0.763 404 P CB 0.592 32.321 31.700 0.049 0.000 0.810 405 S N 0.872 116.614 115.700 0.069 0.000 2.596 405 S HA 0.638 5.108 4.470 -0.001 0.000 0.270 405 S C 0.947 175.587 174.600 0.066 0.000 1.155 405 S CA -0.277 57.965 58.200 0.070 0.000 0.827 405 S CB 1.315 64.572 63.200 0.095 0.000 1.130 405 S HN 0.292 nan 8.310 nan 0.000 0.467 406 A N 0.566 123.424 122.820 0.064 0.000 1.958 406 A HA -0.109 4.211 4.320 -0.001 0.000 0.221 406 A C 1.776 179.402 177.584 0.071 0.000 1.178 406 A CA 2.159 54.226 52.037 0.051 0.000 0.642 406 A CB -1.405 17.628 19.000 0.055 0.000 0.816 406 A HN 1.029 nan 8.150 nan 0.000 0.453 407 Y N 1.434 121.737 120.300 0.006 0.000 2.200 407 Y HA -0.191 4.358 4.550 -0.001 0.000 0.290 407 Y C 2.983 178.901 175.900 0.029 0.000 1.137 407 Y CA 2.413 60.525 58.100 0.019 0.000 1.163 407 Y CB -0.450 38.027 38.460 0.028 0.000 0.988 407 Y HN 0.486 nan 8.280 nan 0.000 0.518 408 T N -2.373 112.280 114.554 0.165 0.000 2.867 408 T HA -0.146 4.204 4.350 -0.001 0.000 0.268 408 T C 1.594 176.216 174.700 -0.129 0.000 1.057 408 T CA 1.383 63.544 62.100 0.100 0.000 1.136 408 T CB -0.266 68.717 68.868 0.191 0.000 0.874 408 T HN 0.253 nan 8.240 nan 0.000 0.466 409 E N 1.275 121.406 120.200 -0.115 0.000 2.106 409 E HA -0.077 4.273 4.350 -0.001 0.000 0.192 409 E C 2.405 178.894 176.600 -0.185 0.000 0.984 409 E CA 0.849 57.149 56.400 -0.167 0.000 0.806 409 E CB -0.267 29.372 29.700 -0.102 0.000 0.750 409 E HN 0.584 nan 8.360 nan 0.000 0.458 410 E N 0.734 120.820 120.200 -0.189 0.000 2.051 410 E HA -0.113 4.237 4.350 -0.001 0.000 0.192 410 E C 2.425 178.886 176.600 -0.231 0.000 0.991 410 E CA 0.503 56.770 56.400 -0.223 0.000 0.799 410 E CB -0.261 29.253 29.700 -0.310 0.000 0.748 410 E HN 0.270 nan 8.360 nan 0.000 0.449 411 L N 0.711 121.778 121.223 -0.261 0.000 2.046 411 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 411 L C 2.544 179.351 176.870 -0.106 0.000 1.077 411 L CA 1.334 56.099 54.840 -0.125 0.000 0.747 411 L CB -0.341 41.749 42.059 0.052 0.000 0.896 411 L HN 0.047 nan 8.230 nan 0.000 0.432 412 K N 0.043 120.278 120.400 -0.276 0.000 2.057 412 K HA -0.229 4.091 4.320 -0.001 0.000 0.207 412 K C 2.204 178.694 176.600 -0.183 0.000 1.049 412 K CA 1.442 57.520 56.287 -0.348 0.000 0.931 412 K CB -0.058 32.114 32.500 -0.546 0.000 0.714 412 K HN 0.084 nan 8.250 nan 0.000 0.440 413 K N 0.313 120.619 120.400 -0.157 0.000 2.155 413 K HA -0.027 4.292 4.320 -0.001 0.000 0.203 413 K C 1.975 178.533 176.600 -0.071 0.000 1.052 413 K CA 0.822 57.045 56.287 -0.106 0.000 0.948 413 K CB 0.274 32.713 32.500 -0.101 0.000 0.728 413 K HN -0.060 nan 8.250 nan 0.000 0.448 414 R N -1.115 119.345 120.500 -0.067 0.000 2.148 414 R HA 0.063 4.403 4.340 -0.001 0.000 0.223 414 R C 1.414 177.708 176.300 -0.009 0.000 1.088 414 R CA 1.175 57.254 56.100 -0.035 0.000 0.985 414 R CB -0.235 30.043 30.300 -0.036 0.000 0.880 414 R HN 0.469 nan 8.270 nan 0.000 0.451 415 G N 0.304 109.105 108.800 0.000 0.000 2.179 415 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.220 415 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.220 415 G C 0.595 175.544 174.900 0.081 0.000 0.990 415 G CA 0.502 45.622 45.100 0.034 0.000 0.646 415 G HN 0.293 nan 8.290 nan 0.000 0.517 416 M N -2.938 116.719 119.600 0.095 0.000 2.306 416 M HA 0.736 5.216 4.480 -0.001 0.000 0.211 416 M C 1.163 177.640 176.300 0.295 0.000 1.261 416 M CA 0.570 55.959 55.300 0.147 0.000 1.867 416 M CB -0.446 32.221 32.600 0.112 0.000 1.104 416 M HN 0.922 nan 8.290 nan 0.000 0.901 417 W N 0.000 121.317 121.300 0.028 0.000 2.388 417 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 417 W CA 0.000 57.371 57.345 0.043 0.000 1.226 417 W CB 0.000 29.478 29.460 0.030 0.000 1.126 417 W HN 0.000 nan 8.180 nan 0.000 0.535