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 3mmb_1_D 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 0.000 174.580 174.600 -0.033 0.000 1.055 1 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 1 S CB 0.000 63.180 63.200 -0.033 0.000 0.593 2 E N 0.859 121.035 120.200 -0.040 0.000 2.299 2 E HA 0.053 4.405 4.350 0.002 0.000 0.193 2 E C 0.582 177.151 176.600 -0.052 0.000 0.998 2 E CA 1.502 57.875 56.400 -0.044 0.000 0.851 2 E CB 0.102 29.773 29.700 -0.047 0.000 0.795 2 E HN 0.836 nan 8.360 nan 0.000 0.492 3 T N -2.043 112.475 114.554 -0.059 0.000 3.697 3 T HA 0.246 4.598 4.350 0.002 0.000 0.260 3 T C -2.416 172.239 174.700 -0.075 0.000 0.998 3 T CA -1.415 60.639 62.100 -0.077 0.000 1.128 3 T CB 0.932 69.739 68.868 -0.102 0.000 1.082 3 T HN -0.233 nan 8.240 nan 0.000 0.541 4 P HA -0.169 nan 4.420 nan 0.000 0.217 4 P C 1.537 178.820 177.300 -0.028 0.000 1.162 4 P CA 1.205 64.287 63.100 -0.030 0.000 0.901 4 P CB 0.050 31.744 31.700 -0.010 0.000 0.793 5 L N -2.097 119.115 121.223 -0.019 0.000 2.027 5 L HA -0.119 4.222 4.340 0.002 0.000 0.206 5 L C 2.583 179.404 176.870 -0.082 0.000 1.074 5 L CA 1.163 56.011 54.840 0.013 0.000 0.745 5 L CB -1.036 41.093 42.059 0.117 0.000 0.898 5 L HN -0.090 nan 8.230 nan 0.000 0.433 6 L N -0.287 120.803 121.223 -0.221 0.000 2.362 6 L HA -0.169 4.172 4.340 0.002 0.000 0.219 6 L C 1.763 178.494 176.870 -0.231 0.000 1.134 6 L CA 0.686 55.318 54.840 -0.347 0.000 0.807 6 L CB -0.339 41.487 42.059 -0.388 0.000 0.927 6 L HN 0.301 nan 8.230 nan 0.000 0.447 7 D N -0.898 119.417 120.400 -0.143 0.000 2.249 7 D HA -0.139 4.502 4.640 0.002 0.000 0.205 7 D C 1.998 178.257 176.300 -0.070 0.000 0.962 7 D CA 0.452 54.388 54.000 -0.108 0.000 0.860 7 D CB 0.097 40.850 40.800 -0.078 0.000 0.955 7 D HN 0.202 nan 8.370 nan 0.000 0.505 8 E N 0.671 120.846 120.200 -0.041 0.000 2.268 8 E HA -0.065 4.286 4.350 0.002 0.000 0.195 8 E C 1.865 178.470 176.600 0.009 0.000 0.995 8 E CA 0.282 56.680 56.400 -0.003 0.000 0.836 8 E CB 0.096 29.810 29.700 0.024 0.000 0.763 8 E HN 0.328 nan 8.360 nan 0.000 0.491 9 L N 0.214 121.431 121.223 -0.010 0.000 2.554 9 L HA 0.035 4.377 4.340 0.002 0.000 0.226 9 L C 1.969 178.821 176.870 -0.030 0.000 1.137 9 L CA 0.278 55.131 54.840 0.021 0.000 0.863 9 L CB -0.060 42.028 42.059 0.049 0.000 0.985 9 L HN -0.057 nan 8.230 nan 0.000 0.451 10 E N 0.678 120.831 120.200 -0.078 0.000 2.516 10 E HA -0.050 4.301 4.350 0.002 0.000 0.199 10 E C 0.142 176.730 176.600 -0.020 0.000 1.069 10 E CA 0.422 56.779 56.400 -0.072 0.000 0.876 10 E CB 0.257 29.904 29.700 -0.089 0.000 0.843 10 E HN 0.436 nan 8.360 nan 0.000 0.530 11 K N 0.195 120.598 120.400 0.006 0.000 2.130 11 K HA 0.539 4.860 4.320 0.002 0.000 0.268 11 K C 0.075 176.709 176.600 0.056 0.000 0.983 11 K CA -0.204 56.097 56.287 0.024 0.000 0.893 11 K CB 1.969 34.483 32.500 0.023 0.000 1.066 11 K HN 0.076 nan 8.250 nan 0.000 0.450 12 G N 1.764 110.599 108.800 0.058 0.000 2.354 12 G HA2 -0.076 3.885 3.960 0.002 0.000 0.582 12 G HA3 -0.076 3.885 3.960 0.002 0.000 0.582 12 G C -2.346 172.610 174.900 0.093 0.000 1.316 12 G CA -0.942 44.210 45.100 0.087 0.000 0.995 12 G HN 0.478 nan 8.290 nan 0.000 0.573 13 P HA 0.167 nan 4.420 nan 0.000 0.226 13 P C 0.786 178.187 177.300 0.168 0.000 1.160 13 P CA 0.383 63.554 63.100 0.118 0.000 0.837 13 P CB 0.199 31.967 31.700 0.114 0.000 0.860 14 W N 3.487 124.808 121.300 0.035 0.000 2.181 14 W HA 0.183 4.844 4.660 0.002 0.000 0.335 14 W C -2.404 174.148 176.519 0.054 0.000 1.310 14 W CA -1.579 55.792 57.345 0.044 0.000 1.226 14 W CB 0.370 29.862 29.460 0.054 0.000 1.155 14 W HN -0.090 nan 8.180 nan 0.000 0.565 15 P HA -0.024 nan 4.420 nan 0.000 0.267 15 P C -0.480 176.729 177.300 -0.153 0.000 1.205 15 P CA 0.230 63.110 63.100 -0.365 0.000 0.765 15 P CB 1.032 32.433 31.700 -0.499 0.000 0.828 16 S N 2.204 117.898 115.700 -0.009 0.000 2.548 16 S HA 0.226 4.697 4.470 0.002 0.000 0.277 16 S C 1.005 175.671 174.600 0.111 0.000 1.315 16 S CA -0.695 57.555 58.200 0.084 0.000 1.050 16 S CB -0.198 62.982 63.200 -0.033 0.000 0.918 16 S HN 0.415 nan 8.310 nan 0.000 0.497 17 F N 3.487 123.468 119.950 0.052 0.000 2.456 17 F HA 0.135 4.664 4.527 0.002 0.000 0.298 17 F C 1.495 177.317 175.800 0.038 0.000 1.104 17 F CA 0.094 58.126 58.000 0.054 0.000 1.435 17 F CB -0.593 38.464 39.000 0.096 0.000 1.078 17 F HN 0.374 nan 8.300 nan 0.000 0.546 18 V N 2.132 121.712 119.914 -0.558 0.000 2.307 18 V HA -0.271 3.850 4.120 0.002 0.000 0.245 18 V C 2.461 178.445 176.094 -0.184 0.000 1.045 18 V CA 2.302 64.342 62.300 -0.434 0.000 1.024 18 V CB -0.914 30.607 31.823 -0.504 0.000 0.651 18 V HN 0.477 nan 8.190 nan 0.000 0.449 19 K N 0.204 120.523 120.400 -0.135 0.000 2.525 19 K HA -0.037 4.284 4.320 0.002 0.000 0.192 19 K C 1.559 178.133 176.600 -0.043 0.000 1.029 19 K CA 0.938 57.179 56.287 -0.078 0.000 1.029 19 K CB -0.050 32.409 32.500 -0.068 0.000 0.814 19 K HN 0.363 nan 8.250 nan 0.000 0.503 20 E N 1.145 121.334 120.200 -0.018 0.000 2.086 20 E HA -0.020 4.332 4.350 0.002 0.000 0.190 20 E C 2.009 178.631 176.600 0.035 0.000 0.975 20 E CA 0.803 57.217 56.400 0.024 0.000 0.813 20 E CB -0.179 29.567 29.700 0.077 0.000 0.768 20 E HN 0.370 nan 8.360 nan 0.000 0.457 21 I N 1.383 121.973 120.570 0.034 0.000 2.179 21 I HA -0.263 3.908 4.170 0.002 0.000 0.242 21 I C 2.360 178.479 176.117 0.004 0.000 1.088 21 I CA 1.267 62.592 61.300 0.042 0.000 1.357 21 I CB -0.069 37.953 38.000 0.037 0.000 1.051 21 I HN 0.004 nan 8.210 nan 0.000 0.409 22 K N 0.384 120.765 120.400 -0.032 0.000 2.148 22 K HA -0.212 4.109 4.320 0.002 0.000 0.204 22 K C 2.159 178.740 176.600 -0.030 0.000 1.050 22 K CA 1.045 57.309 56.287 -0.040 0.000 0.942 22 K CB -0.115 32.349 32.500 -0.060 0.000 0.724 22 K HN 0.197 nan 8.250 nan 0.000 0.446 23 K N 0.714 121.098 120.400 -0.026 0.000 2.057 23 K HA -0.123 4.198 4.320 0.002 0.000 0.207 23 K C 1.762 178.351 176.600 -0.017 0.000 1.049 23 K CA 1.700 57.972 56.287 -0.023 0.000 0.931 23 K CB 0.012 32.498 32.500 -0.023 0.000 0.714 23 K HN 0.075 nan 8.250 nan 0.000 0.440 24 T N 0.844 115.397 114.554 -0.001 0.000 2.833 24 T HA -0.103 4.248 4.350 0.002 0.000 0.269 24 T C 1.831 176.524 174.700 -0.012 0.000 1.054 24 T CA 1.117 63.219 62.100 0.004 0.000 1.135 24 T CB -0.208 68.686 68.868 0.042 0.000 0.869 24 T HN 0.360 nan 8.240 nan 0.000 0.466 25 A N 2.111 124.924 122.820 -0.011 0.000 1.828 25 A HA -0.118 4.203 4.320 0.002 0.000 0.215 25 A C 2.192 179.757 177.584 -0.033 0.000 1.203 25 A CA 1.520 53.545 52.037 -0.021 0.000 0.614 25 A CB -0.674 18.312 19.000 -0.024 0.000 0.844 25 A HN 0.515 nan 8.150 nan 0.000 0.445 26 E N -0.454 119.726 120.200 -0.033 0.000 2.347 26 E HA 0.009 4.361 4.350 0.002 0.000 0.196 26 E C 1.738 178.314 176.600 -0.040 0.000 1.008 26 E CA 0.568 56.946 56.400 -0.037 0.000 0.852 26 E CB -0.109 29.570 29.700 -0.035 0.000 0.783 26 E HN 0.603 nan 8.360 nan 0.000 0.505 27 L N -0.225 120.974 121.223 -0.040 0.000 2.354 27 L HA 0.037 4.378 4.340 0.002 0.000 0.212 27 L C 2.172 179.008 176.870 -0.057 0.000 1.091 27 L CA 0.091 54.904 54.840 -0.045 0.000 0.828 27 L CB -0.103 41.932 42.059 -0.041 0.000 0.973 27 L HN 0.193 nan 8.230 nan 0.000 0.461 28 M N -0.091 119.471 119.600 -0.063 0.000 2.132 28 M HA -0.143 4.338 4.480 0.002 0.000 0.263 28 M C 1.914 178.166 176.300 -0.081 0.000 1.065 28 M CA 1.636 56.885 55.300 -0.085 0.000 1.122 28 M CB -0.839 31.704 32.600 -0.095 0.000 1.365 28 M HN 0.225 nan 8.290 nan 0.000 0.411 29 E N 0.140 120.301 120.200 -0.064 0.000 2.268 29 E HA -0.175 4.176 4.350 0.002 0.000 0.195 29 E C 2.030 178.596 176.600 -0.055 0.000 0.995 29 E CA 0.888 57.253 56.400 -0.058 0.000 0.836 29 E CB -0.033 29.639 29.700 -0.047 0.000 0.763 29 E HN 0.418 nan 8.360 nan 0.000 0.491 30 K N 0.842 121.210 120.400 -0.054 0.000 2.031 30 K HA -0.080 4.241 4.320 0.002 0.000 0.205 30 K C 2.136 178.703 176.600 -0.056 0.000 1.049 30 K CA 1.054 57.311 56.287 -0.050 0.000 0.939 30 K CB -0.082 32.391 32.500 -0.045 0.000 0.717 30 K HN 0.086 nan 8.250 nan 0.000 0.438 31 A N 1.158 123.938 122.820 -0.067 0.000 1.917 31 A HA -0.174 4.147 4.320 0.002 0.000 0.219 31 A C 2.345 179.880 177.584 -0.081 0.000 1.182 31 A CA 2.097 54.087 52.037 -0.077 0.000 0.633 31 A CB -0.968 17.975 19.000 -0.096 0.000 0.819 31 A HN 0.500 nan 8.150 nan 0.000 0.448 32 A N -0.396 122.373 122.820 -0.084 0.000 1.933 32 A HA 0.186 4.507 4.320 0.002 0.000 0.218 32 A C 2.489 180.035 177.584 -0.064 0.000 1.175 32 A CA 2.052 54.040 52.037 -0.081 0.000 0.628 32 A CB -0.926 18.026 19.000 -0.080 0.000 0.814 32 A HN 1.057 nan 8.150 nan 0.000 0.444 33 A N -0.181 122.605 122.820 -0.055 0.000 1.898 33 A HA -0.123 4.198 4.320 0.002 0.000 0.216 33 A C 1.839 179.397 177.584 -0.044 0.000 1.181 33 A CA 1.479 53.488 52.037 -0.046 0.000 0.620 33 A CB -0.472 18.503 19.000 -0.041 0.000 0.819 33 A HN 0.604 nan 8.150 nan 0.000 0.442 34 E N -1.248 118.923 120.200 -0.047 0.000 2.418 34 E HA 0.192 4.543 4.350 0.002 0.000 0.197 34 E C 0.795 177.367 176.600 -0.046 0.000 1.026 34 E CA 0.275 56.649 56.400 -0.044 0.000 0.862 34 E CB -0.195 29.479 29.700 -0.044 0.000 0.799 34 E HN 0.762 nan 8.360 nan 0.000 0.518 35 G N 2.052 110.820 108.800 -0.054 0.000 2.370 35 G HA2 -0.245 3.716 3.960 0.002 0.000 0.268 35 G HA3 -0.245 3.716 3.960 0.002 0.000 0.268 35 G C -0.334 174.526 174.900 -0.067 0.000 1.122 35 G CA -0.128 44.938 45.100 -0.057 0.000 0.963 35 G HN 0.030 nan 8.290 nan 0.000 0.500 36 K N -0.264 120.087 120.400 -0.083 0.000 2.156 36 K HA 0.368 4.690 4.320 0.002 0.000 0.250 36 K C -0.741 175.777 176.600 -0.137 0.000 0.955 36 K CA -1.044 55.183 56.287 -0.100 0.000 0.855 36 K CB 1.494 33.934 32.500 -0.099 0.000 1.101 36 K HN 0.087 nan 8.250 nan 0.000 0.434 37 D N 2.236 122.541 120.400 -0.159 0.000 2.416 37 D HA 0.123 4.765 4.640 0.002 0.000 0.240 37 D C -1.252 174.854 176.300 -0.324 0.000 1.250 37 D CA -0.000 53.863 54.000 -0.228 0.000 0.967 37 D CB 0.066 40.735 40.800 -0.218 0.000 1.059 37 D HN 0.058 nan 8.370 nan 0.000 0.512 38 V N 5.905 125.626 119.914 -0.321 0.000 2.447 38 V HA 0.162 4.283 4.120 0.002 0.000 0.292 38 V C 1.067 176.925 176.094 -0.393 0.000 1.021 38 V CA -0.815 61.264 62.300 -0.369 0.000 0.850 38 V CB 1.773 33.438 31.823 -0.264 0.000 1.005 38 V HN 0.304 nan 8.190 nan 0.000 0.426 39 K N 2.963 123.024 120.400 -0.566 0.000 2.116 39 K HA 0.201 4.522 4.320 0.002 0.000 0.203 39 K C 0.551 176.944 176.600 -0.345 0.000 1.052 39 K CA 1.176 57.121 56.287 -0.569 0.000 0.952 39 K CB 0.235 32.079 32.500 -1.093 0.000 0.729 39 K HN 0.508 nan 8.250 nan 0.000 0.446 40 M N 1.894 121.301 119.600 -0.322 0.000 2.386 40 M HA 0.159 4.640 4.480 0.002 0.000 0.245 40 M C -2.115 174.095 176.300 -0.151 0.000 0.982 40 M CA -1.801 53.411 55.300 -0.146 0.000 0.860 40 M CB 1.687 34.261 32.600 -0.044 0.000 1.371 40 M HN -0.205 nan 8.290 nan 0.000 0.425 41 P HA -0.010 nan 4.420 nan 0.000 0.245 41 P C 0.224 177.487 177.300 -0.061 0.000 1.212 41 P CA 0.685 63.719 63.100 -0.109 0.000 0.774 41 P CB 0.051 31.688 31.700 -0.105 0.000 0.999 42 K N -1.058 119.322 120.400 -0.033 0.000 2.308 42 K HA 0.170 4.491 4.320 0.002 0.000 0.197 42 K C 2.239 178.852 176.600 0.022 0.000 1.049 42 K CA 0.813 57.095 56.287 -0.008 0.000 0.991 42 K CB -0.816 31.687 32.500 0.004 0.000 0.836 42 K HN 0.073 nan 8.250 nan 0.000 0.500 43 G N 2.014 110.857 108.800 0.072 0.000 2.517 43 G HA2 -0.284 3.677 3.960 0.002 0.000 0.222 43 G HA3 -0.284 3.677 3.960 0.002 0.000 0.222 43 G C 1.523 176.529 174.900 0.176 0.000 1.109 43 G CA 1.264 46.495 45.100 0.219 0.000 0.746 43 G HN 0.391 nan 8.290 nan 0.000 0.576 44 A N -0.222 122.656 122.820 0.096 0.000 2.140 44 A HA 0.379 4.700 4.320 0.002 0.000 0.209 44 A C 2.158 179.755 177.584 0.023 0.000 1.181 44 A CA 1.149 53.242 52.037 0.092 0.000 0.824 44 A CB -0.086 18.963 19.000 0.081 0.000 0.879 44 A HN 0.328 nan 8.150 nan 0.000 0.480 45 R N -0.027 120.467 120.500 -0.010 0.000 2.062 45 R HA 0.011 4.352 4.340 0.002 0.000 0.226 45 R C 2.130 178.395 176.300 -0.058 0.000 1.125 45 R CA 1.619 57.699 56.100 -0.034 0.000 0.966 45 R CB -0.762 29.516 30.300 -0.037 0.000 0.861 45 R HN 0.331 nan 8.270 nan 0.000 0.433 46 G N 1.551 110.305 108.800 -0.076 0.000 2.462 46 G HA2 -0.234 3.727 3.960 0.002 0.000 0.220 46 G HA3 -0.234 3.727 3.960 0.002 0.000 0.220 46 G C 1.347 176.148 174.900 -0.165 0.000 1.121 46 G CA 0.587 45.614 45.100 -0.122 0.000 0.758 46 G HN 0.293 nan 8.290 nan 0.000 0.559 47 L N -0.135 120.990 121.223 -0.163 0.000 2.156 47 L HA 0.132 4.473 4.340 0.002 0.000 0.208 47 L C 2.552 179.416 176.870 -0.011 0.000 1.095 47 L CA 1.282 56.050 54.840 -0.120 0.000 0.770 47 L CB -0.407 41.616 42.059 -0.060 0.000 0.914 47 L HN 0.283 nan 8.230 nan 0.000 0.439 48 L N 0.304 121.512 121.223 -0.024 0.000 2.044 48 L HA -0.154 4.187 4.340 0.002 0.000 0.205 48 L C 2.544 179.379 176.870 -0.058 0.000 1.075 48 L CA 1.650 56.472 54.840 -0.029 0.000 0.747 48 L CB -0.399 41.633 42.059 -0.045 0.000 0.903 48 L HN 0.078 nan 8.230 nan 0.000 0.435 49 K N -0.675 119.678 120.400 -0.078 0.000 2.009 49 K HA -0.276 4.045 4.320 0.002 0.000 0.210 49 K C 2.158 178.685 176.600 -0.120 0.000 1.049 49 K CA 2.018 58.248 56.287 -0.096 0.000 0.929 49 K CB -0.380 32.060 32.500 -0.101 0.000 0.714 49 K HN 0.400 nan 8.250 nan 0.000 0.440 50 Q N 0.806 120.515 119.800 -0.152 0.000 2.112 50 Q HA -0.204 4.137 4.340 0.002 0.000 0.206 50 Q C 2.032 177.957 176.000 -0.125 0.000 0.987 50 Q CA 1.427 57.096 55.803 -0.223 0.000 0.858 50 Q CB -0.122 28.432 28.738 -0.307 0.000 0.905 50 Q HN 0.183 nan 8.270 nan 0.000 0.420 51 L N 0.778 122.002 121.223 0.002 0.000 2.191 51 L HA -0.144 4.197 4.340 0.002 0.000 0.212 51 L C 2.084 179.017 176.870 0.104 0.000 1.103 51 L CA 2.035 56.953 54.840 0.130 0.000 0.769 51 L CB -0.498 41.658 42.059 0.161 0.000 0.908 51 L HN 0.323 nan 8.230 nan 0.000 0.438 52 E N -0.192 120.000 120.200 -0.014 0.000 2.047 52 E HA -0.209 4.143 4.350 0.002 0.000 0.191 52 E C 2.056 178.676 176.600 0.032 0.000 0.987 52 E CA 1.673 58.060 56.400 -0.022 0.000 0.799 52 E CB -0.315 29.346 29.700 -0.066 0.000 0.752 52 E HN 0.490 nan 8.360 nan 0.000 0.449 53 I N 0.227 120.767 120.570 -0.050 0.000 2.179 53 I HA -0.256 3.915 4.170 0.002 0.000 0.242 53 I C 2.492 178.640 176.117 0.051 0.000 1.088 53 I CA 1.365 62.613 61.300 -0.086 0.000 1.357 53 I CB -0.538 37.272 38.000 -0.317 0.000 1.051 53 I HN 0.027 nan 8.210 nan 0.000 0.409 54 S N -0.953 114.814 115.700 0.112 0.000 2.400 54 S HA -0.208 4.264 4.470 0.002 0.000 0.232 54 S C 1.998 176.756 174.600 0.264 0.000 1.025 54 S CA 1.322 59.704 58.200 0.304 0.000 0.993 54 S CB -0.387 63.025 63.200 0.353 0.000 0.808 54 S HN 0.410 nan 8.310 nan 0.000 0.478 55 Y N 0.924 121.278 120.300 0.091 0.000 2.220 55 Y HA 0.031 4.582 4.550 0.002 0.000 0.291 55 Y C 2.585 178.523 175.900 0.063 0.000 1.129 55 Y CA 0.948 59.097 58.100 0.081 0.000 1.161 55 Y CB 0.088 38.592 38.460 0.073 0.000 0.997 55 Y HN 0.038 nan 8.280 nan 0.000 0.522 56 K N 0.183 120.702 120.400 0.199 0.000 2.116 56 K HA -0.140 4.181 4.320 0.002 0.000 0.203 56 K C 1.010 177.666 176.600 0.093 0.000 1.052 56 K CA 1.521 57.877 56.287 0.116 0.000 0.952 56 K CB -0.173 32.377 32.500 0.082 0.000 0.729 56 K HN 0.274 nan 8.250 nan 0.000 0.446 57 D N 0.600 121.073 120.400 0.122 0.000 2.224 57 D HA -0.034 4.607 4.640 0.002 0.000 0.205 57 D C -0.032 176.316 176.300 0.080 0.000 0.965 57 D CA 0.588 54.664 54.000 0.127 0.000 0.852 57 D CB 0.128 41.085 40.800 0.262 0.000 0.947 57 D HN 0.101 nan 8.370 nan 0.000 0.494 58 K N -0.378 120.060 120.400 0.062 0.000 3.069 58 K HA -0.259 4.062 4.320 0.002 0.000 0.267 58 K C -0.358 176.247 176.600 0.008 0.000 1.082 58 K CA 0.733 57.023 56.287 0.006 0.000 0.782 58 K CB -1.574 30.921 32.500 -0.009 0.000 1.230 58 K HN 0.399 nan 8.250 nan 0.000 0.488 59 K N -2.367 118.050 120.400 0.028 0.000 2.579 59 K HA 0.400 4.722 4.320 0.002 0.000 0.284 59 K C -0.437 176.147 176.600 -0.027 0.000 0.990 59 K CA -0.989 55.288 56.287 -0.017 0.000 0.880 59 K CB 1.738 34.196 32.500 -0.069 0.000 1.488 59 K HN -0.081 nan 8.250 nan 0.000 0.425 60 T N -0.196 114.345 114.554 -0.021 0.000 2.802 60 T HA 0.119 4.470 4.350 0.002 0.000 0.305 60 T C -0.475 174.096 174.700 -0.215 0.000 1.053 60 T CA 0.243 62.376 62.100 0.054 0.000 1.058 60 T CB 0.070 69.044 68.868 0.176 0.000 0.988 60 T HN 0.679 nan 8.240 nan 0.000 0.539 61 H N 1.260 120.278 119.070 -0.085 0.000 2.676 61 H HA 0.333 4.890 4.556 0.002 0.000 0.238 61 H C -1.386 173.642 175.328 -0.500 0.000 1.276 61 H CA -0.378 55.507 56.048 -0.272 0.000 0.983 61 H CB 0.167 29.726 29.762 -0.339 0.000 2.000 61 H HN 0.462 nan 8.280 nan 0.000 0.584 62 W N 2.038 123.425 121.300 0.144 0.000 2.739 62 W HA 0.405 5.066 4.660 0.002 0.000 0.331 62 W C -0.415 176.190 176.519 0.144 0.000 1.049 62 W CA -1.142 56.298 57.345 0.158 0.000 1.234 62 W CB 1.429 30.986 29.460 0.161 0.000 1.404 62 W HN 0.007 nan 8.180 nan 0.000 0.477 63 K N 1.401 122.042 120.400 0.400 0.000 2.166 63 K HA 0.459 4.780 4.320 0.002 0.000 0.245 63 K C -0.067 176.754 176.600 0.369 0.000 0.967 63 K CA -0.960 55.522 56.287 0.325 0.000 0.863 63 K CB 1.083 33.719 32.500 0.226 0.000 1.107 63 K HN 0.477 nan 8.250 nan 0.000 0.436 64 H N 0.355 119.521 119.070 0.160 0.000 3.203 64 H HA -0.110 4.447 4.556 0.002 0.000 0.288 64 H C 0.446 175.883 175.328 0.183 0.000 0.908 64 H CA 0.873 57.004 56.048 0.137 0.000 1.389 64 H CB 0.185 29.988 29.762 0.068 0.000 1.294 64 H HN 0.787 nan 8.280 nan 0.000 0.559 65 G N 2.579 111.566 108.800 0.311 0.000 2.370 65 G HA2 0.375 4.336 3.960 0.002 0.000 0.272 65 G HA3 0.375 4.336 3.960 0.002 0.000 0.272 65 G C 0.342 175.410 174.900 0.280 0.000 1.208 65 G CA -0.099 45.260 45.100 0.431 0.000 0.856 65 G HN 0.685 nan 8.290 nan 0.000 0.500 66 G N 0.966 109.954 108.800 0.313 0.000 2.395 66 G HA2 0.444 4.405 3.960 0.002 0.000 0.283 66 G HA3 0.444 4.405 3.960 0.002 0.000 0.283 66 G C 0.384 175.381 174.900 0.162 0.000 1.178 66 G CA -0.883 44.314 45.100 0.162 0.000 0.837 66 G HN 0.763 nan 8.290 nan 0.000 0.518 67 I N 1.060 121.680 120.570 0.084 0.000 3.022 67 I HA -0.055 4.116 4.170 0.002 0.000 0.290 67 I C 0.249 176.376 176.117 0.017 0.000 1.212 67 I CA 0.494 61.816 61.300 0.038 0.000 1.377 67 I CB -0.076 37.941 38.000 0.030 0.000 1.417 67 I HN 0.017 nan 8.210 nan 0.000 0.540 68 V N 7.015 126.902 119.914 -0.044 0.000 2.407 68 V HA 0.438 4.560 4.120 0.002 0.000 0.291 68 V C 0.090 176.137 176.094 -0.079 0.000 1.018 68 V CA -0.026 62.225 62.300 -0.081 0.000 0.842 68 V CB 1.816 33.527 31.823 -0.187 0.000 0.996 68 V HN 0.790 nan 8.190 nan 0.000 0.426 69 S N 4.867 120.537 115.700 -0.050 0.000 2.747 69 S HA 0.772 5.243 4.470 0.002 0.000 0.300 69 S C -0.455 174.108 174.600 -0.061 0.000 1.121 69 S CA -0.605 57.567 58.200 -0.047 0.000 0.995 69 S CB 1.947 65.127 63.200 -0.034 0.000 1.113 69 S HN 1.020 nan 8.310 nan 0.000 0.547 70 V N -0.563 119.297 119.914 -0.091 0.000 2.384 70 V HA 0.535 4.657 4.120 0.002 0.000 0.287 70 V C -0.054 175.919 176.094 -0.202 0.000 1.020 70 V CA -1.108 61.098 62.300 -0.156 0.000 0.850 70 V CB 0.790 32.451 31.823 -0.270 0.000 0.987 70 V HN 0.612 nan 8.190 nan 0.000 0.436 71 V N 5.719 125.545 119.914 -0.147 0.000 2.742 71 V HA 0.269 4.391 4.120 0.002 0.000 0.302 71 V C 1.790 177.758 176.094 -0.210 0.000 1.133 71 V CA 2.131 64.354 62.300 -0.129 0.000 1.284 71 V CB -0.452 31.322 31.823 -0.082 0.000 0.850 71 V HN 1.757 nan 8.190 nan 0.000 0.494 72 G N 3.955 112.676 108.800 -0.130 0.000 2.527 72 G HA2 -0.233 3.728 3.960 0.002 0.000 0.218 72 G HA3 -0.233 3.728 3.960 0.002 0.000 0.218 72 G C -0.108 174.816 174.900 0.039 0.000 1.177 72 G CA 0.121 45.160 45.100 -0.101 0.000 0.695 72 G HN 0.602 nan 8.290 nan 0.000 0.517 73 Y N 1.339 121.551 120.300 -0.145 0.000 2.335 73 Y HA 0.626 5.177 4.550 0.002 0.000 0.323 73 Y C 1.557 177.387 175.900 -0.116 0.000 1.224 73 Y CA -0.651 57.359 58.100 -0.150 0.000 1.241 73 Y CB 1.351 39.670 38.460 -0.235 0.000 1.235 73 Y HN 0.262 nan 8.280 nan 0.000 0.492 74 G N 0.230 109.071 108.800 0.067 0.000 2.724 74 G HA2 0.226 4.188 3.960 0.002 0.000 0.205 74 G HA3 0.226 4.188 3.960 0.002 0.000 0.205 74 G C 0.519 175.406 174.900 -0.020 0.000 1.112 74 G CA 0.293 45.394 45.100 0.002 0.000 0.793 74 G HN 0.869 nan 8.290 nan 0.000 0.526 75 G N -1.251 107.520 108.800 -0.047 0.000 2.367 75 G HA2 0.509 4.470 3.960 0.002 0.000 0.314 75 G HA3 0.509 4.470 3.960 0.002 0.000 0.314 75 G C 0.715 175.578 174.900 -0.062 0.000 1.130 75 G CA 0.164 45.215 45.100 -0.082 0.000 0.864 75 G HN 1.167 nan 8.290 nan 0.000 0.486 76 G N -0.447 108.315 108.800 -0.063 0.000 2.551 76 G HA2 -0.047 3.914 3.960 0.002 0.000 0.186 76 G HA3 -0.047 3.914 3.960 0.002 0.000 0.186 76 G C -0.157 174.710 174.900 -0.056 0.000 1.002 76 G CA 0.249 45.316 45.100 -0.055 0.000 0.723 76 G HN 1.374 nan 8.290 nan 0.000 0.481 77 V N 3.017 122.900 119.914 -0.050 0.000 2.443 77 V HA 0.562 4.684 4.120 0.002 0.000 0.293 77 V C -0.143 175.919 176.094 -0.053 0.000 1.021 77 V CA -0.911 61.360 62.300 -0.048 0.000 0.848 77 V CB 1.827 33.620 31.823 -0.048 0.000 0.998 77 V HN 0.236 nan 8.190 nan 0.000 0.424 78 I N 4.416 124.961 120.570 -0.042 0.000 2.287 78 I HA 0.364 4.535 4.170 0.002 0.000 0.290 78 I C 1.069 177.175 176.117 -0.019 0.000 1.069 78 I CA 0.339 61.621 61.300 -0.030 0.000 1.237 78 I CB 1.129 39.113 38.000 -0.028 0.000 1.418 78 I HN 0.746 nan 8.210 nan 0.000 0.481 79 G N 5.934 114.686 108.800 -0.080 0.000 2.432 79 G HA2 0.456 4.417 3.960 0.002 0.000 0.257 79 G HA3 0.456 4.417 3.960 0.002 0.000 0.257 79 G C -0.274 174.747 174.900 0.202 0.000 1.238 79 G CA -0.283 44.696 45.100 -0.201 0.000 0.838 79 G HN 0.544 nan 8.290 nan 0.000 0.547 80 R N 0.707 121.511 120.500 0.507 0.000 2.548 80 R HA 0.506 4.847 4.340 0.002 0.000 0.280 80 R C -1.713 174.885 176.300 0.498 0.000 1.061 80 R CA -0.792 55.572 56.100 0.440 0.000 0.915 80 R CB 0.889 31.283 30.300 0.157 0.000 1.210 80 R HN 0.526 nan 8.270 nan 0.000 0.442 81 Y N 0.319 120.904 120.300 0.474 0.000 2.567 81 Y HA 0.635 5.187 4.550 0.002 0.000 0.333 81 Y C 0.235 176.406 175.900 0.451 0.000 1.106 81 Y CA -0.719 57.621 58.100 0.400 0.000 1.157 81 Y CB 2.378 40.999 38.460 0.268 0.000 1.277 81 Y HN 0.499 nan 8.280 nan 0.000 0.490 82 S N 0.451 116.366 115.700 0.358 0.000 2.519 82 S HA 0.228 4.699 4.470 0.002 0.000 0.309 82 S C 0.207 174.816 174.600 0.014 0.000 1.100 82 S CA -0.822 57.401 58.200 0.038 0.000 1.059 82 S CB 0.450 63.478 63.200 -0.285 0.000 1.008 82 S HN 0.730 nan 8.310 nan 0.000 0.478 83 D N 4.470 124.871 120.400 0.002 0.000 2.219 83 D HA -0.102 4.539 4.640 0.002 0.000 0.205 83 D C 0.919 177.220 176.300 0.002 0.000 0.970 83 D CA 0.953 54.969 54.000 0.027 0.000 0.851 83 D CB -0.299 40.528 40.800 0.045 0.000 0.943 83 D HN 0.563 nan 8.370 nan 0.000 0.488 84 L N 0.643 121.833 121.223 -0.055 0.000 2.939 84 L HA 0.387 4.728 4.340 0.002 0.000 0.239 84 L C 2.022 178.834 176.870 -0.097 0.000 1.325 84 L CA -0.205 54.583 54.840 -0.087 0.000 1.170 84 L CB -0.161 41.792 42.059 -0.176 0.000 1.538 84 L HN 0.116 nan 8.230 nan 0.000 0.452 85 G N 0.304 109.070 108.800 -0.057 0.000 2.476 85 G HA2 -0.245 3.717 3.960 0.002 0.000 0.218 85 G HA3 -0.245 3.717 3.960 0.002 0.000 0.218 85 G C 1.379 176.252 174.900 -0.044 0.000 1.164 85 G CA 0.606 45.678 45.100 -0.047 0.000 0.768 85 G HN 0.504 nan 8.290 nan 0.000 0.560 86 E N -0.572 119.609 120.200 -0.032 0.000 2.318 86 E HA 0.030 4.381 4.350 0.002 0.000 0.193 86 E C 2.386 178.964 176.600 -0.037 0.000 0.998 86 E CA 0.080 56.465 56.400 -0.025 0.000 0.859 86 E CB 0.034 29.727 29.700 -0.012 0.000 0.812 86 E HN 0.512 nan 8.360 nan 0.000 0.492 87 Q N 0.328 120.096 119.800 -0.053 0.000 2.079 87 Q HA -0.054 4.287 4.340 0.002 0.000 0.200 87 Q C 0.274 176.228 176.000 -0.077 0.000 0.974 87 Q CA 0.964 56.727 55.803 -0.067 0.000 0.840 87 Q CB 0.367 29.052 28.738 -0.088 0.000 0.898 87 Q HN 0.197 nan 8.270 nan 0.000 0.430 88 I N 0.087 120.602 120.570 -0.092 0.000 2.698 88 I HA 0.192 4.364 4.170 0.002 0.000 0.276 88 I C -2.208 173.861 176.117 -0.081 0.000 1.166 88 I CA -1.669 59.573 61.300 -0.098 0.000 1.101 88 I CB 1.706 39.620 38.000 -0.144 0.000 1.305 88 I HN -0.069 nan 8.210 nan 0.000 0.526 89 P HA -0.198 nan 4.420 nan 0.000 0.218 89 P C 1.311 178.606 177.300 -0.009 0.000 1.148 89 P CA 1.269 64.354 63.100 -0.024 0.000 0.822 89 P CB 0.138 31.834 31.700 -0.007 0.000 0.784 90 E N -0.044 120.149 120.200 -0.012 0.000 2.338 90 E HA -0.084 4.267 4.350 0.002 0.000 0.197 90 E C 1.227 177.849 176.600 0.037 0.000 1.007 90 E CA 1.207 57.620 56.400 0.022 0.000 0.849 90 E CB -0.861 28.843 29.700 0.007 0.000 0.774 90 E HN 0.286 nan 8.360 nan 0.000 0.506 91 V N -2.151 117.742 119.914 -0.036 0.000 3.043 91 V HA 0.249 4.371 4.120 0.002 0.000 0.357 91 V C 1.459 177.566 176.094 0.022 0.000 1.372 91 V CA -0.416 61.869 62.300 -0.025 0.000 1.214 91 V CB 0.186 31.866 31.823 -0.238 0.000 1.224 91 V HN -0.113 nan 8.190 nan 0.000 0.507 92 E N 1.310 121.477 120.200 -0.054 0.000 2.058 92 E HA -0.148 4.204 4.350 0.002 0.000 0.194 92 E C -0.116 176.194 176.600 -0.482 0.000 0.997 92 E CA 1.723 57.971 56.400 -0.253 0.000 0.801 92 E CB -0.029 29.464 29.700 -0.346 0.000 0.746 92 E HN 0.929 nan 8.360 nan 0.000 0.450 93 H N -1.812 117.224 119.070 -0.055 0.000 2.887 93 H HA 0.236 4.794 4.556 0.002 0.000 0.300 93 H C -1.310 173.841 175.328 -0.295 0.000 1.038 93 H CA -0.401 55.402 56.048 -0.408 0.000 1.352 93 H CB 0.459 29.891 29.762 -0.551 0.000 1.473 93 H HN -0.048 nan 8.280 nan 0.000 0.503 94 F N 4.282 124.093 119.950 -0.231 0.000 2.438 94 F HA 0.230 4.758 4.527 0.002 0.000 0.315 94 F C -0.400 175.372 175.800 -0.047 0.000 1.258 94 F CA -0.673 57.300 58.000 -0.046 0.000 1.180 94 F CB -0.147 38.962 39.000 0.182 0.000 1.412 94 F HN 0.596 nan 8.300 nan 0.000 0.544 95 H N 0.396 119.476 119.070 0.016 0.000 2.582 95 H HA 0.285 4.843 4.556 0.002 0.000 0.345 95 H C 0.626 175.917 175.328 -0.061 0.000 1.104 95 H CA -0.370 55.668 56.048 -0.016 0.000 1.390 95 H CB 0.682 30.456 29.762 0.020 0.000 1.461 95 H HN 0.311 nan 8.280 nan 0.000 0.551 96 T N 0.302 114.885 114.554 0.049 0.000 2.910 96 T HA 0.500 4.852 4.350 0.002 0.000 0.293 96 T C 0.600 175.279 174.700 -0.034 0.000 1.015 96 T CA -0.881 61.196 62.100 -0.038 0.000 1.094 96 T CB 0.890 69.709 68.868 -0.081 0.000 0.968 96 T HN 0.403 nan 8.240 nan 0.000 0.521 97 M N 3.002 122.536 119.600 -0.110 0.000 2.125 97 M HA 0.355 4.836 4.480 0.002 0.000 0.321 97 M C -0.099 176.038 176.300 -0.273 0.000 0.983 97 M CA -0.757 54.459 55.300 -0.139 0.000 0.934 97 M CB 1.810 34.363 32.600 -0.079 0.000 1.542 97 M HN 0.467 nan 8.290 nan 0.000 0.424 98 R N 3.790 124.168 120.500 -0.203 0.000 2.196 98 R HA 0.465 4.806 4.340 0.002 0.000 0.340 98 R C -0.856 175.316 176.300 -0.214 0.000 1.043 98 R CA -0.481 55.489 56.100 -0.216 0.000 0.883 98 R CB 0.591 30.811 30.300 -0.133 0.000 1.078 98 R HN 0.509 nan 8.270 nan 0.000 0.462 99 I N 2.682 123.062 120.570 -0.317 0.000 2.339 99 I HA 0.118 4.289 4.170 0.002 0.000 0.290 99 I C 0.654 176.747 176.117 -0.041 0.000 0.994 99 I CA -1.638 59.535 61.300 -0.211 0.000 1.191 99 I CB 0.931 38.657 38.000 -0.455 0.000 1.343 99 I HN 0.525 nan 8.210 nan 0.000 0.458 100 N N 6.116 124.858 118.700 0.070 0.000 2.386 100 N HA -0.060 4.681 4.740 0.002 0.000 0.273 100 N C 0.425 176.070 175.510 0.225 0.000 1.331 100 N CA -0.216 52.892 53.050 0.097 0.000 0.891 100 N CB 0.520 39.044 38.487 0.061 0.000 1.139 100 N HN 0.464 nan 8.380 nan 0.000 0.487 101 Q N 4.761 124.678 119.800 0.194 0.000 2.392 101 Q HA 0.245 4.586 4.340 0.002 0.000 0.262 101 Q C -2.686 173.366 176.000 0.087 0.000 1.003 101 Q CA -1.477 54.496 55.803 0.283 0.000 0.888 101 Q CB 0.428 29.344 28.738 0.298 0.000 1.260 101 Q HN 0.328 nan 8.270 nan 0.000 0.435 102 P HA 0.028 nan 4.420 nan 0.000 0.276 102 P C -0.491 176.708 177.300 -0.168 0.000 1.235 102 P CA -0.135 62.917 63.100 -0.081 0.000 0.772 102 P CB 0.576 32.183 31.700 -0.155 0.000 0.871 103 S N 2.037 117.662 115.700 -0.125 0.000 2.563 103 S HA 0.264 4.735 4.470 0.002 0.000 0.294 103 S C 1.328 175.839 174.600 -0.148 0.000 1.279 103 S CA 0.482 58.554 58.200 -0.213 0.000 1.069 103 S CB -0.926 62.217 63.200 -0.096 0.000 0.828 103 S HN 1.035 nan 8.310 nan 0.000 0.497 104 G N 2.913 111.473 108.800 -0.399 0.000 2.175 104 G HA2 -0.231 3.730 3.960 0.002 0.000 0.244 104 G HA3 -0.231 3.730 3.960 0.002 0.000 0.244 104 G C 0.364 175.169 174.900 -0.157 0.000 0.982 104 G CA -0.061 44.964 45.100 -0.127 0.000 0.641 104 G HN 1.209 nan 8.290 nan 0.000 0.527 105 W N -1.736 119.475 121.300 -0.149 0.000 5.538 105 W HA -0.187 4.474 4.660 0.002 0.000 0.377 105 W C 0.150 176.570 176.519 -0.165 0.000 1.406 105 W CA 0.491 57.736 57.345 -0.167 0.000 0.940 105 W CB -2.631 26.680 29.460 -0.249 0.000 2.536 105 W HN 0.377 nan 8.180 nan 0.000 1.504 106 F N 0.461 120.392 119.950 -0.032 0.000 2.396 106 F HA 0.500 5.028 4.527 0.002 0.000 0.343 106 F C 0.626 176.294 175.800 -0.220 0.000 1.104 106 F CA -0.024 57.983 58.000 0.011 0.000 1.161 106 F CB 0.572 39.562 39.000 -0.015 0.000 1.146 106 F HN -0.240 nan 8.300 nan 0.000 0.522 107 Y N 0.077 120.595 120.300 0.363 0.000 2.534 107 Y HA 0.421 4.972 4.550 0.002 0.000 0.345 107 Y C -0.078 175.960 175.900 0.231 0.000 1.031 107 Y CA -1.288 56.996 58.100 0.306 0.000 1.022 107 Y CB 1.994 40.633 38.460 0.299 0.000 1.292 107 Y HN 0.553 nan 8.280 nan 0.000 0.459 108 S N -1.250 114.654 115.700 0.341 0.000 2.672 108 S HA 0.250 4.721 4.470 0.002 0.000 0.276 108 S C 1.038 175.781 174.600 0.238 0.000 1.207 108 S CA 0.016 58.358 58.200 0.237 0.000 1.002 108 S CB 1.354 64.655 63.200 0.168 0.000 0.998 108 S HN 0.822 nan 8.310 nan 0.000 0.542 109 T N -0.570 114.080 114.554 0.159 0.000 2.746 109 T HA -0.162 4.189 4.350 0.002 0.000 0.267 109 T C 1.637 176.415 174.700 0.130 0.000 1.039 109 T CA 1.384 63.556 62.100 0.119 0.000 1.142 109 T CB -0.664 68.250 68.868 0.076 0.000 0.866 109 T HN 0.695 nan 8.240 nan 0.000 0.444 110 K N 1.852 122.333 120.400 0.135 0.000 2.034 110 K HA -0.147 4.175 4.320 0.002 0.000 0.214 110 K C 2.607 179.329 176.600 0.204 0.000 1.051 110 K CA 1.656 58.028 56.287 0.142 0.000 0.931 110 K CB -0.898 31.678 32.500 0.127 0.000 0.715 110 K HN 0.408 nan 8.250 nan 0.000 0.446 111 A N 0.935 123.926 122.820 0.285 0.000 1.884 111 A HA -0.212 4.109 4.320 0.002 0.000 0.219 111 A C 2.222 180.030 177.584 0.372 0.000 1.197 111 A CA 1.987 54.301 52.037 0.462 0.000 0.637 111 A CB -0.874 18.504 19.000 0.630 0.000 0.827 111 A HN 0.387 nan 8.150 nan 0.000 0.450 112 L N -1.315 120.065 121.223 0.261 0.000 2.093 112 L HA -0.172 4.170 4.340 0.002 0.000 0.208 112 L C 2.937 179.852 176.870 0.075 0.000 1.085 112 L CA 1.184 56.079 54.840 0.092 0.000 0.755 112 L CB -0.442 41.595 42.059 -0.038 0.000 0.904 112 L HN 0.370 nan 8.230 nan 0.000 0.435 113 R N -0.206 120.350 120.500 0.093 0.000 2.075 113 R HA -0.091 4.251 4.340 0.002 0.000 0.232 113 R C 2.273 178.631 176.300 0.097 0.000 1.126 113 R CA 1.411 57.556 56.100 0.073 0.000 0.963 113 R CB -0.758 29.582 30.300 0.066 0.000 0.858 113 R HN 0.409 nan 8.270 nan 0.000 0.435 114 G N 0.985 109.868 108.800 0.139 0.000 2.422 114 G HA2 -0.173 3.788 3.960 0.002 0.000 0.218 114 G HA3 -0.173 3.788 3.960 0.002 0.000 0.218 114 G C 1.521 176.527 174.900 0.177 0.000 1.140 114 G CA 0.122 45.318 45.100 0.160 0.000 0.775 114 G HN 0.127 nan 8.290 nan 0.000 0.545 115 L N -0.015 121.308 121.223 0.168 0.000 2.093 115 L HA -0.070 4.272 4.340 0.002 0.000 0.208 115 L C 2.877 179.848 176.870 0.168 0.000 1.085 115 L CA 0.569 55.515 54.840 0.176 0.000 0.755 115 L CB -0.296 41.806 42.059 0.072 0.000 0.904 115 L HN 0.242 nan 8.230 nan 0.000 0.435 116 C N -0.378 118.990 119.300 0.113 0.000 2.435 116 C HA -0.130 4.332 4.460 0.002 0.000 0.279 116 C C 2.308 177.335 174.990 0.062 0.000 1.321 116 C CA 0.218 59.282 59.018 0.076 0.000 1.752 116 C CB -0.773 26.989 27.740 0.036 0.000 1.959 116 C HN 0.540 nan 8.230 nan 0.000 0.500 117 D N 0.977 121.424 120.400 0.079 0.000 2.087 117 D HA -0.125 4.516 4.640 0.002 0.000 0.192 117 D C 2.170 178.524 176.300 0.090 0.000 0.993 117 D CA 1.437 55.479 54.000 0.070 0.000 0.828 117 D CB -0.590 40.265 40.800 0.092 0.000 0.968 117 D HN 0.269 nan 8.370 nan 0.000 0.448 118 V N 0.234 120.249 119.914 0.169 0.000 2.307 118 V HA -0.188 3.934 4.120 0.002 0.000 0.245 118 V C 2.169 178.416 176.094 0.256 0.000 1.045 118 V CA 1.333 63.799 62.300 0.275 0.000 1.024 118 V CB -0.628 31.395 31.823 0.333 0.000 0.651 118 V HN 0.410 nan 8.190 nan 0.000 0.449 119 W N 1.011 122.210 121.300 -0.167 0.000 2.519 119 W HA -0.117 4.544 4.660 0.002 0.000 0.266 119 W C 2.293 178.679 176.519 -0.222 0.000 1.253 119 W CA 1.492 58.606 57.345 -0.385 0.000 1.274 119 W CB 0.269 29.136 29.460 -0.989 0.000 1.114 119 W HN 0.428 nan 8.180 nan 0.000 0.596 120 E N 0.872 120.960 120.200 -0.185 0.000 2.015 120 E HA -0.281 4.070 4.350 0.002 0.000 0.191 120 E C 2.252 178.658 176.600 -0.323 0.000 0.991 120 E CA 1.385 57.633 56.400 -0.254 0.000 0.802 120 E CB -0.334 29.284 29.700 -0.136 0.000 0.759 120 E HN 0.063 nan 8.360 nan 0.000 0.447 121 K N -0.684 119.556 120.400 -0.267 0.000 2.063 121 K HA -0.168 4.153 4.320 0.002 0.000 0.208 121 K C 1.166 177.331 176.600 -0.724 0.000 1.048 121 K CA 1.770 57.773 56.287 -0.473 0.000 0.928 121 K CB -0.076 32.173 32.500 -0.418 0.000 0.713 121 K HN 0.250 nan 8.250 nan 0.000 0.442 122 W N -0.461 120.668 121.300 -0.285 0.000 3.008 122 W HA 0.286 4.947 4.660 0.002 0.000 0.355 122 W C 0.695 176.935 176.519 -0.466 0.000 1.095 122 W CA -0.442 56.712 57.345 -0.318 0.000 1.738 122 W CB 0.910 30.338 29.460 -0.052 0.000 1.091 122 W HN 0.109 nan 8.180 nan 0.000 0.574 123 G N -0.339 108.031 108.800 -0.715 0.000 3.183 123 G HA2 0.319 4.281 3.960 0.002 0.000 0.247 123 G HA3 0.319 4.281 3.960 0.002 0.000 0.247 123 G C 0.539 174.791 174.900 -1.080 0.000 1.211 123 G CA 0.201 44.407 45.100 -1.490 0.000 0.835 123 G HN -0.120 nan 8.290 nan 0.000 0.604 124 S N -2.129 112.891 115.700 -1.134 0.000 2.503 124 S HA 0.386 4.858 4.470 0.002 0.000 0.215 124 S C 1.764 176.170 174.600 -0.325 0.000 1.003 124 S CA 1.122 59.095 58.200 -0.378 0.000 0.910 124 S CB 0.557 63.801 63.200 0.073 0.000 0.790 124 S HN 2.451 nan 8.310 nan 0.000 0.514 125 G N 0.963 109.389 108.800 -0.625 0.000 2.194 125 G HA2 -0.193 3.768 3.960 0.002 0.000 0.236 125 G HA3 -0.193 3.768 3.960 0.002 0.000 0.236 125 G C -0.103 174.949 174.900 0.253 0.000 0.987 125 G CA 0.049 45.033 45.100 -0.194 0.000 0.635 125 G HN 0.507 nan 8.290 nan 0.000 0.520 126 L N 2.264 123.752 121.223 0.442 0.000 2.305 126 L HA 0.641 4.982 4.340 0.002 0.000 0.281 126 L C 0.932 178.060 176.870 0.430 0.000 1.085 126 L CA 0.155 55.239 54.840 0.407 0.000 0.813 126 L CB 1.437 43.709 42.059 0.356 0.000 1.157 126 L HN 0.394 nan 8.230 nan 0.000 0.436 127 T N -0.533 114.185 114.554 0.273 0.000 2.916 127 T HA 0.461 4.812 4.350 0.002 0.000 0.292 127 T C -0.528 174.246 174.700 0.123 0.000 1.064 127 T CA -1.043 61.162 62.100 0.176 0.000 1.011 127 T CB 1.605 70.678 68.868 0.343 0.000 1.152 127 T HN 0.509 nan 8.240 nan 0.000 0.510 128 N N 0.064 118.728 118.700 -0.060 0.000 2.408 128 N HA 0.584 5.325 4.740 0.002 0.000 0.280 128 N C -1.723 173.563 175.510 -0.375 0.000 1.002 128 N CA -0.649 52.342 53.050 -0.099 0.000 0.907 128 N CB 1.212 39.630 38.487 -0.114 0.000 1.161 128 N HN 0.489 nan 8.380 nan 0.000 0.488 129 F N 1.759 121.575 119.950 -0.222 0.000 2.676 129 F HA 0.328 4.857 4.527 0.002 0.000 0.371 129 F C -0.221 175.486 175.800 -0.155 0.000 1.141 129 F CA -0.531 57.213 58.000 -0.427 0.000 1.133 129 F CB 0.589 39.346 39.000 -0.404 0.000 1.376 129 F HN 0.495 nan 8.300 nan 0.000 0.491 130 H N -0.109 118.925 119.070 -0.060 0.000 2.834 130 H HA 0.638 5.195 4.556 0.002 0.000 0.369 130 H C 0.458 175.724 175.328 -0.104 0.000 1.174 130 H CA -0.507 55.463 56.048 -0.130 0.000 1.165 130 H CB 1.666 31.328 29.762 -0.166 0.000 1.820 130 H HN 0.585 nan 8.280 nan 0.000 0.558 131 G N -0.216 108.611 108.800 0.046 0.000 2.690 131 G HA2 0.015 3.977 3.960 0.002 0.000 0.239 131 G HA3 0.015 3.977 3.960 0.002 0.000 0.239 131 G C 1.128 176.064 174.900 0.060 0.000 1.233 131 G CA 0.380 45.494 45.100 0.022 0.000 0.847 131 G HN 0.566 nan 8.290 nan 0.000 0.588 132 S N -0.654 115.064 115.700 0.029 0.000 2.355 132 S HA -0.144 4.327 4.470 0.002 0.000 0.222 132 S C 2.474 177.117 174.600 0.072 0.000 1.031 132 S CA 2.158 60.377 58.200 0.032 0.000 0.993 132 S CB -0.494 62.710 63.200 0.007 0.000 0.859 132 S HN 0.660 nan 8.310 nan 0.000 0.453 133 T N -0.188 114.403 114.554 0.061 0.000 2.962 133 T HA 0.278 4.629 4.350 0.002 0.000 0.270 133 T C 1.523 176.310 174.700 0.144 0.000 1.088 133 T CA 1.136 63.278 62.100 0.070 0.000 1.127 133 T CB -0.233 68.647 68.868 0.020 0.000 0.883 133 T HN 0.738 nan 8.240 nan 0.000 0.493 134 G N 0.713 109.641 108.800 0.215 0.000 2.421 134 G HA2 -0.141 3.820 3.960 0.002 0.000 0.188 134 G HA3 -0.141 3.820 3.960 0.002 0.000 0.188 134 G C -0.308 174.814 174.900 0.369 0.000 1.001 134 G CA -0.410 44.942 45.100 0.419 0.000 0.693 134 G HN 0.411 nan 8.290 nan 0.000 0.479 135 D N 1.074 121.573 120.400 0.165 0.000 2.455 135 D HA 0.274 4.916 4.640 0.002 0.000 0.241 135 D C 1.052 177.364 176.300 0.019 0.000 1.138 135 D CA 0.240 54.284 54.000 0.073 0.000 0.877 135 D CB 0.827 41.602 40.800 -0.041 0.000 1.187 135 D HN 0.338 nan 8.370 nan 0.000 0.451 136 I N 3.669 124.181 120.570 -0.095 0.000 2.587 136 I HA -0.058 4.113 4.170 0.002 0.000 0.284 136 I C 0.455 176.224 176.117 -0.580 0.000 1.134 136 I CA 0.067 61.046 61.300 -0.536 0.000 1.410 136 I CB 0.316 37.929 38.000 -0.645 0.000 1.392 136 I HN 0.048 nan 8.210 nan 0.000 0.545 137 I N 7.451 127.706 120.570 -0.524 0.000 2.315 137 I HA 0.247 4.418 4.170 0.002 0.000 0.291 137 I C -0.072 175.861 176.117 -0.306 0.000 1.006 137 I CA -0.192 60.882 61.300 -0.377 0.000 1.265 137 I CB 0.260 38.129 38.000 -0.218 0.000 1.387 137 I HN 0.415 nan 8.210 nan 0.000 0.475 138 F N 6.504 126.068 119.950 -0.644 0.000 2.335 138 F HA 0.187 4.716 4.527 0.002 0.000 0.365 138 F C 0.350 175.734 175.800 -0.693 0.000 1.122 138 F CA -1.039 56.251 58.000 -1.184 0.000 1.151 138 F CB 1.242 39.115 39.000 -1.877 0.000 1.282 138 F HN 0.276 nan 8.300 nan 0.000 0.513 139 L N 4.994 126.168 121.223 -0.083 0.000 2.334 139 L HA 0.527 4.868 4.340 0.002 0.000 0.286 139 L C 0.216 177.026 176.870 -0.100 0.000 1.108 139 L CA -0.277 54.560 54.840 -0.006 0.000 0.875 139 L CB -0.213 41.898 42.059 0.087 0.000 1.246 139 L HN 0.697 nan 8.230 nan 0.000 0.439 140 G N 2.431 111.000 108.800 -0.384 0.000 3.081 140 G HA2 -0.013 3.949 3.960 0.002 0.000 0.603 140 G HA3 -0.013 3.949 3.960 0.002 0.000 0.603 140 G C -0.292 174.321 174.900 -0.478 0.000 1.106 140 G CA -0.088 44.203 45.100 -1.348 0.000 1.001 140 G HN 0.995 nan 8.290 nan 0.000 0.445 141 T N 0.952 115.482 114.554 -0.041 0.000 2.841 141 T HA 0.734 5.085 4.350 0.002 0.000 0.296 141 T C 0.677 175.447 174.700 0.117 0.000 1.166 141 T CA -0.620 61.559 62.100 0.131 0.000 1.007 141 T CB 1.276 70.350 68.868 0.344 0.000 1.253 141 T HN 0.694 nan 8.240 nan 0.000 0.511 142 R N 0.823 121.453 120.500 0.217 0.000 2.637 142 R HA 0.351 4.692 4.340 0.002 0.000 0.269 142 R C 1.490 177.769 176.300 -0.035 0.000 1.089 142 R CA -0.169 55.935 56.100 0.006 0.000 1.177 142 R CB 0.345 30.581 30.300 -0.106 0.000 1.091 142 R HN 0.656 nan 8.270 nan 0.000 0.540 143 S N 1.281 116.913 115.700 -0.114 0.000 2.447 143 S HA -0.113 4.358 4.470 0.002 0.000 0.233 143 S C 0.981 175.509 174.600 -0.120 0.000 1.006 143 S CA 1.267 59.450 58.200 -0.027 0.000 0.957 143 S CB -0.059 63.076 63.200 -0.108 0.000 0.773 143 S HN 0.535 nan 8.310 nan 0.000 0.507 144 E N -0.062 119.949 120.200 -0.315 0.000 2.481 144 E HA 0.032 4.383 4.350 0.002 0.000 0.195 144 E C 0.316 176.798 176.600 -0.198 0.000 1.047 144 E CA 0.509 56.719 56.400 -0.318 0.000 0.867 144 E CB -0.056 29.390 29.700 -0.424 0.000 0.858 144 E HN 0.609 nan 8.360 nan 0.000 0.513 145 Y N -0.642 119.728 120.300 0.117 0.000 2.481 145 Y HA 0.308 4.859 4.550 0.002 0.000 0.247 145 Y C 1.355 177.283 175.900 0.046 0.000 1.151 145 Y CA -0.672 57.508 58.100 0.132 0.000 1.238 145 Y CB -0.159 38.528 38.460 0.378 0.000 1.179 145 Y HN -0.032 nan 8.280 nan 0.000 0.524 146 L N -0.315 121.003 121.223 0.157 0.000 1.976 146 L HA -0.266 4.075 4.340 0.002 0.000 0.209 146 L C 2.527 179.438 176.870 0.068 0.000 1.071 146 L CA 1.866 56.783 54.840 0.128 0.000 0.746 146 L CB -0.350 41.759 42.059 0.084 0.000 0.890 146 L HN 0.159 nan 8.230 nan 0.000 0.432 147 Q N -0.307 119.500 119.800 0.012 0.000 2.119 147 Q HA -0.115 4.227 4.340 0.002 0.000 0.201 147 Q C -0.623 175.322 176.000 -0.091 0.000 0.972 147 Q CA 1.598 57.407 55.803 0.010 0.000 0.847 147 Q CB -0.890 27.839 28.738 -0.015 0.000 0.903 147 Q HN 0.265 nan 8.270 nan 0.000 0.433 148 P HA -0.123 nan 4.420 nan 0.000 0.217 148 P C 1.234 178.133 177.300 -0.667 0.000 1.150 148 P CA 1.001 63.748 63.100 -0.588 0.000 0.832 148 P CB -0.223 30.788 31.700 -1.148 0.000 0.787 149 C N -1.084 117.873 119.300 -0.571 0.000 2.432 149 C HA -0.169 4.292 4.460 0.002 0.000 0.277 149 C C 2.484 177.491 174.990 0.027 0.000 1.249 149 C CA 0.625 59.502 59.018 -0.236 0.000 1.725 149 C CB -2.125 25.690 27.740 0.125 0.000 2.028 149 C HN 0.173 nan 8.230 nan 0.000 0.477 150 F N 1.714 121.629 119.950 -0.058 0.000 2.202 150 F HA -0.068 4.460 4.527 0.002 0.000 0.301 150 F C 2.200 177.975 175.800 -0.043 0.000 1.082 150 F CA 2.197 60.185 58.000 -0.020 0.000 1.313 150 F CB -0.737 38.234 39.000 -0.050 0.000 1.024 150 F HN 0.393 nan 8.300 nan 0.000 0.495 151 E N -0.139 119.883 120.200 -0.297 0.000 2.047 151 E HA -0.218 4.133 4.350 0.002 0.000 0.191 151 E C 1.945 178.418 176.600 -0.212 0.000 0.987 151 E CA 1.335 57.531 56.400 -0.340 0.000 0.799 151 E CB -0.233 29.332 29.700 -0.225 0.000 0.752 151 E HN 0.419 nan 8.360 nan 0.000 0.449 152 D N 0.437 120.766 120.400 -0.120 0.000 2.144 152 D HA -0.126 4.515 4.640 0.002 0.000 0.199 152 D C 2.109 178.437 176.300 0.047 0.000 0.984 152 D CA 0.681 54.682 54.000 0.002 0.000 0.834 152 D CB 0.028 40.885 40.800 0.094 0.000 0.955 152 D HN 0.177 nan 8.370 nan 0.000 0.465 153 L N 0.279 121.537 121.223 0.059 0.000 2.083 153 L HA -0.096 4.246 4.340 0.002 0.000 0.209 153 L C 2.332 179.238 176.870 0.060 0.000 1.083 153 L CA 1.270 56.197 54.840 0.145 0.000 0.752 153 L CB -0.427 41.778 42.059 0.244 0.000 0.899 153 L HN 0.043 nan 8.230 nan 0.000 0.433 154 G N -1.256 107.462 108.800 -0.136 0.000 3.026 154 G HA2 -0.094 3.867 3.960 0.002 0.000 0.208 154 G HA3 -0.094 3.867 3.960 0.002 0.000 0.208 154 G C 0.843 175.689 174.900 -0.090 0.000 1.169 154 G CA 0.034 45.035 45.100 -0.164 0.000 0.788 154 G HN 0.290 nan 8.290 nan 0.000 0.533 155 N N -0.379 118.299 118.700 -0.036 0.000 2.160 155 N HA 0.204 4.945 4.740 0.002 0.000 0.226 155 N C 0.243 175.781 175.510 0.046 0.000 1.256 155 N CA -0.228 52.820 53.050 -0.003 0.000 0.890 155 N CB 0.790 39.269 38.487 -0.014 0.000 1.116 155 N HN 0.180 nan 8.380 nan 0.000 0.517 156 L N 0.898 122.172 121.223 0.084 0.000 2.439 156 L HA 0.115 4.457 4.340 0.002 0.000 0.269 156 L C 2.006 178.933 176.870 0.096 0.000 1.179 156 L CA -0.160 54.753 54.840 0.121 0.000 0.828 156 L CB 0.968 43.147 42.059 0.200 0.000 1.106 156 L HN 0.018 nan 8.230 nan 0.000 0.467 157 E N 1.987 122.243 120.200 0.094 0.000 2.070 157 E HA -0.152 4.199 4.350 0.002 0.000 0.197 157 E C 0.453 177.100 176.600 0.078 0.000 1.004 157 E CA 1.374 57.819 56.400 0.075 0.000 0.805 157 E CB 0.106 29.851 29.700 0.074 0.000 0.744 157 E HN 0.445 nan 8.360 nan 0.000 0.451 158 I N 2.759 123.402 120.570 0.122 0.000 2.307 158 I HA 0.157 4.328 4.170 0.002 0.000 0.287 158 I C -2.334 173.872 176.117 0.147 0.000 1.054 158 I CA -1.979 59.388 61.300 0.112 0.000 1.218 158 I CB 1.398 39.505 38.000 0.179 0.000 1.398 158 I HN -0.137 nan 8.210 nan 0.000 0.475 159 P HA 0.371 nan 4.420 nan 0.000 0.288 159 P C -1.066 176.187 177.300 -0.079 0.000 1.267 159 P CA -0.308 62.831 63.100 0.066 0.000 0.815 159 P CB 0.659 32.374 31.700 0.026 0.000 0.989 160 F N 1.032 121.061 119.950 0.132 0.000 2.493 160 F HA 0.312 4.840 4.527 0.002 0.000 0.329 160 F C 0.706 176.607 175.800 0.168 0.000 1.126 160 F CA -0.394 57.693 58.000 0.145 0.000 0.937 160 F CB 1.547 40.641 39.000 0.156 0.000 1.146 160 F HN 0.177 nan 8.300 nan 0.000 0.442 161 D N 2.486 123.069 120.400 0.306 0.000 2.348 161 D HA 0.320 4.962 4.640 0.002 0.000 0.249 161 D C 0.138 176.629 176.300 0.319 0.000 1.110 161 D CA -0.232 53.982 54.000 0.357 0.000 0.967 161 D CB 1.293 42.275 40.800 0.303 0.000 1.139 161 D HN 0.192 nan 8.370 nan 0.000 0.466 162 I N 1.190 121.958 120.570 0.330 0.000 2.836 162 I HA 0.142 4.314 4.170 0.002 0.000 0.285 162 I C 1.400 177.592 176.117 0.124 0.000 1.174 162 I CA 0.016 61.409 61.300 0.154 0.000 1.405 162 I CB 0.443 38.468 38.000 0.041 0.000 1.385 162 I HN 0.324 nan 8.210 nan 0.000 0.594 163 G N 3.431 112.229 108.800 -0.003 0.000 2.574 163 G HA2 0.576 4.538 3.960 0.002 0.000 0.248 163 G HA3 0.576 4.538 3.960 0.002 0.000 0.248 163 G C -0.117 174.705 174.900 -0.130 0.000 1.422 163 G CA -0.404 44.651 45.100 -0.074 0.000 1.051 163 G HN 0.786 nan 8.290 nan 0.000 0.560 164 G N -1.156 107.559 108.800 -0.141 0.000 2.417 164 G HA2 0.614 4.575 3.960 0.002 0.000 0.334 164 G HA3 0.614 4.575 3.960 0.002 0.000 0.334 164 G C -0.439 174.395 174.900 -0.109 0.000 1.150 164 G CA 0.503 45.511 45.100 -0.155 0.000 0.923 164 G HN 1.526 nan 8.290 nan 0.000 0.485 165 S N -0.929 114.707 115.700 -0.107 0.000 2.611 165 S HA 0.829 5.301 4.470 0.002 0.000 0.270 165 S C 0.177 174.734 174.600 -0.073 0.000 1.131 165 S CA 0.273 58.426 58.200 -0.078 0.000 0.826 165 S CB 1.118 64.279 63.200 -0.065 0.000 1.095 165 S HN 2.663 nan 8.310 nan 0.000 0.461 166 G N 1.047 109.820 108.800 -0.045 0.000 2.642 166 G HA2 -0.096 3.865 3.960 0.002 0.000 0.231 166 G HA3 -0.096 3.865 3.960 0.002 0.000 0.231 166 G C -0.037 174.855 174.900 -0.013 0.000 1.338 166 G CA -0.266 44.822 45.100 -0.018 0.000 0.883 166 G HN 1.784 nan 8.290 nan 0.000 0.570 167 S N 2.334 118.044 115.700 0.015 0.000 3.983 167 S HA 0.446 4.917 4.470 0.002 0.000 0.194 167 S C 0.166 174.755 174.600 -0.018 0.000 1.464 167 S CA 0.667 58.910 58.200 0.072 0.000 1.021 167 S CB -0.407 62.850 63.200 0.095 0.000 1.424 167 S HN 0.890 nan 8.310 nan 0.000 0.473 168 D N 0.040 120.413 120.400 -0.045 0.000 2.758 168 D HA 0.332 4.974 4.640 0.002 0.000 0.279 168 D C -0.530 175.709 176.300 -0.102 0.000 1.111 168 D CA -1.036 52.782 54.000 -0.304 0.000 1.109 168 D CB 0.141 40.734 40.800 -0.346 0.000 1.428 168 D HN 0.098 nan 8.370 nan 0.000 0.586 169 L N 0.863 121.849 121.223 -0.396 0.000 2.315 169 L HA 0.335 4.676 4.340 0.002 0.000 0.283 169 L C 0.304 177.130 176.870 -0.073 0.000 1.089 169 L CA -0.186 54.641 54.840 -0.022 0.000 0.833 169 L CB -0.009 41.944 42.059 -0.176 0.000 1.170 169 L HN 0.270 nan 8.230 nan 0.000 0.442 170 R N 2.512 123.028 120.500 0.026 0.000 2.747 170 R HA 0.233 4.575 4.340 0.002 0.000 0.278 170 R C -0.174 176.099 176.300 -0.045 0.000 1.153 170 R CA -0.418 55.660 56.100 -0.036 0.000 1.206 170 R CB -0.161 30.128 30.300 -0.018 0.000 1.161 170 R HN 0.596 nan 8.270 nan 0.000 0.589 171 T N 4.412 118.929 114.554 -0.061 0.000 2.771 171 T HA 0.127 4.478 4.350 0.002 0.000 0.277 171 T C -2.149 172.533 174.700 -0.030 0.000 0.919 171 T CA -0.878 61.185 62.100 -0.060 0.000 1.163 171 T CB 0.011 68.847 68.868 -0.054 0.000 0.876 171 T HN 0.216 nan 8.240 nan 0.000 0.545 172 P HA 0.147 nan 4.420 nan 0.000 0.266 172 P C -0.259 177.009 177.300 -0.053 0.000 1.195 172 P CA -0.203 62.898 63.100 0.002 0.000 0.768 172 P CB 0.506 32.225 31.700 0.032 0.000 0.838 173 S N 1.438 117.105 115.700 -0.055 0.000 2.638 173 S HA 0.914 5.385 4.470 0.002 0.000 0.302 173 S C -1.099 173.426 174.600 -0.125 0.000 1.096 173 S CA -0.865 57.243 58.200 -0.154 0.000 0.953 173 S CB 2.039 65.178 63.200 -0.102 0.000 1.107 173 S HN 0.532 nan 8.310 nan 0.000 0.503 174 A N 0.642 123.318 122.820 -0.239 0.000 2.488 174 A HA 0.648 4.969 4.320 0.002 0.000 0.298 174 A C 0.233 177.752 177.584 -0.109 0.000 1.044 174 A CA -0.634 51.327 52.037 -0.127 0.000 0.693 174 A CB 0.286 19.226 19.000 -0.100 0.000 1.272 174 A HN 1.950 nan 8.150 nan 0.000 0.402 175 C N 2.416 121.720 119.300 0.008 0.000 2.745 175 C HA 0.367 4.828 4.460 0.002 0.000 0.387 175 C C 2.180 177.214 174.990 0.074 0.000 1.312 175 C CA 0.180 59.248 59.018 0.084 0.000 2.204 175 C CB -0.653 27.125 27.740 0.063 0.000 2.686 175 C HN 1.155 nan 8.230 nan 0.000 0.705 176 M N 2.015 121.700 119.600 0.142 0.000 2.195 176 M HA 0.166 4.647 4.480 0.002 0.000 0.260 176 M C 1.282 177.658 176.300 0.126 0.000 1.066 176 M CA 1.938 57.366 55.300 0.214 0.000 1.089 176 M CB -1.726 31.014 32.600 0.233 0.000 1.377 176 M HN 1.534 nan 8.290 nan 0.000 0.411 177 G N 1.777 110.600 108.800 0.038 0.000 2.594 177 G HA2 -0.307 3.655 3.960 0.002 0.000 0.297 177 G HA3 -0.307 3.655 3.960 0.002 0.000 0.297 177 G C -1.441 173.455 174.900 -0.008 0.000 1.273 177 G CA 0.395 45.478 45.100 -0.028 0.000 0.974 177 G HN 0.397 nan 8.290 nan 0.000 0.552 178 P HA -0.124 nan 4.420 nan 0.000 0.218 178 P C 1.888 179.177 177.300 -0.018 0.000 1.146 178 P CA 3.033 66.124 63.100 -0.014 0.000 0.813 178 P CB -0.458 31.231 31.700 -0.018 0.000 0.778 179 A N -0.688 122.114 122.820 -0.030 0.000 1.902 179 A HA -0.087 4.234 4.320 0.002 0.000 0.217 179 A C 2.199 179.786 177.584 0.006 0.000 1.181 179 A CA 1.595 53.592 52.037 -0.067 0.000 0.623 179 A CB -1.000 17.891 19.000 -0.181 0.000 0.818 179 A HN 0.263 nan 8.150 nan 0.000 0.443 180 L N -3.114 118.145 121.223 0.060 0.000 3.467 180 L HA 0.207 4.548 4.340 0.002 0.000 0.315 180 L C 0.122 177.003 176.870 0.017 0.000 1.184 180 L CA -0.434 54.445 54.840 0.065 0.000 1.124 180 L CB 1.053 43.193 42.059 0.135 0.000 1.585 180 L HN 0.356 nan 8.230 nan 0.000 0.617 181 C N 1.540 120.843 119.300 0.005 0.000 2.341 181 C HA 0.297 4.758 4.460 0.002 0.000 0.338 181 C C 1.556 176.557 174.990 0.018 0.000 1.257 181 C CA -0.422 58.571 59.018 -0.042 0.000 1.883 181 C CB 0.938 28.639 27.740 -0.065 0.000 2.334 181 C HN 0.492 nan 8.230 nan 0.000 0.524 182 E N 3.296 123.523 120.200 0.046 0.000 2.474 182 E HA 0.005 4.357 4.350 0.002 0.000 0.195 182 E C 0.557 177.357 176.600 0.334 0.000 1.039 182 E CA 0.437 56.930 56.400 0.155 0.000 0.881 182 E CB -0.209 29.580 29.700 0.148 0.000 0.970 182 E HN 0.696 nan 8.360 nan 0.000 0.486 183 F N 1.917 121.877 119.950 0.016 0.000 2.664 183 F HA 0.364 4.892 4.527 0.002 0.000 0.296 183 F C 1.329 177.155 175.800 0.043 0.000 1.125 183 F CA -0.965 57.053 58.000 0.030 0.000 1.444 183 F CB -0.636 38.395 39.000 0.053 0.000 1.114 183 F HN -0.053 nan 8.300 nan 0.000 0.576 184 A N -0.360 122.576 122.820 0.194 0.000 2.515 184 A HA 0.075 4.397 4.320 0.002 0.000 0.263 184 A C 1.192 178.831 177.584 0.091 0.000 1.096 184 A CA -0.067 52.013 52.037 0.072 0.000 0.769 184 A CB -0.467 18.521 19.000 -0.021 0.000 1.040 184 A HN 0.479 nan 8.150 nan 0.000 0.505 185 C N 1.897 121.280 119.300 0.138 0.000 2.481 185 C HA 0.304 4.765 4.460 0.002 0.000 0.275 185 C C 0.662 175.838 174.990 0.310 0.000 1.419 185 C CA 0.809 59.982 59.018 0.257 0.000 1.773 185 C CB -2.425 25.552 27.740 0.394 0.000 1.862 185 C HN 0.852 nan 8.230 nan 0.000 0.530 186 Y N -2.780 117.581 120.300 0.102 0.000 2.725 186 Y HA 0.504 5.055 4.550 0.002 0.000 0.333 186 Y C -0.891 175.044 175.900 0.058 0.000 1.242 186 Y CA -1.286 56.860 58.100 0.076 0.000 1.059 186 Y CB 0.081 38.573 38.460 0.053 0.000 1.306 186 Y HN -0.225 nan 8.280 nan 0.000 0.454 187 D N 1.698 122.209 120.400 0.185 0.000 2.551 187 D HA 0.094 4.735 4.640 0.002 0.000 0.223 187 D C 1.209 177.538 176.300 0.049 0.000 1.144 187 D CA 0.800 54.843 54.000 0.071 0.000 1.025 187 D CB 0.443 41.323 40.800 0.134 0.000 1.085 187 D HN 0.797 nan 8.370 nan 0.000 0.506 188 T N -0.048 114.384 114.554 -0.203 0.000 2.721 188 T HA -0.230 4.121 4.350 0.002 0.000 0.268 188 T C 2.160 176.855 174.700 -0.008 0.000 1.038 188 T CA 0.783 62.810 62.100 -0.122 0.000 1.145 188 T CB -0.210 68.523 68.868 -0.224 0.000 0.858 188 T HN 0.356 nan 8.240 nan 0.000 0.459 189 L N 0.333 121.544 121.223 -0.020 0.000 2.109 189 L HA 0.046 4.387 4.340 0.002 0.000 0.207 189 L C 3.009 179.895 176.870 0.026 0.000 1.086 189 L CA 1.606 56.439 54.840 -0.012 0.000 0.760 189 L CB -0.517 41.522 42.059 -0.033 0.000 0.910 189 L HN 0.300 nan 8.230 nan 0.000 0.437 190 E N 0.801 121.034 120.200 0.054 0.000 2.072 190 E HA -0.214 4.137 4.350 0.002 0.000 0.190 190 E C 1.994 178.699 176.600 0.175 0.000 0.982 190 E CA 0.787 57.259 56.400 0.120 0.000 0.803 190 E CB -0.099 29.690 29.700 0.149 0.000 0.755 190 E HN 0.275 nan 8.360 nan 0.000 0.453 191 L N -0.057 121.193 121.223 0.045 0.000 2.275 191 L HA -0.051 4.291 4.340 0.002 0.000 0.215 191 L C 2.155 179.005 176.870 -0.032 0.000 1.119 191 L CA 1.391 56.114 54.840 -0.196 0.000 0.790 191 L CB -0.604 41.145 42.059 -0.516 0.000 0.919 191 L HN 0.373 nan 8.230 nan 0.000 0.443 192 C N -1.024 118.294 119.300 0.030 0.000 2.473 192 C HA -0.185 4.276 4.460 0.002 0.000 0.279 192 C C 2.692 177.719 174.990 0.061 0.000 1.250 192 C CA 0.956 59.991 59.018 0.028 0.000 1.713 192 C CB -1.011 26.722 27.740 -0.011 0.000 2.066 192 C HN 0.725 nan 8.230 nan 0.000 0.474 193 Y N 1.443 121.726 120.300 -0.028 0.000 2.128 193 Y HA -0.177 4.374 4.550 0.002 0.000 0.284 193 Y C 2.352 178.253 175.900 0.001 0.000 1.154 193 Y CA 2.454 60.540 58.100 -0.024 0.000 1.149 193 Y CB -0.655 37.790 38.460 -0.026 0.000 0.976 193 Y HN 0.453 nan 8.280 nan 0.000 0.505 194 D N 0.056 120.571 120.400 0.191 0.000 2.087 194 D HA -0.219 4.422 4.640 0.002 0.000 0.192 194 D C 2.283 178.571 176.300 -0.020 0.000 0.993 194 D CA 1.872 55.949 54.000 0.127 0.000 0.828 194 D CB -0.271 40.716 40.800 0.313 0.000 0.968 194 D HN 0.453 nan 8.370 nan 0.000 0.448 195 L N 0.501 121.741 121.223 0.028 0.000 2.042 195 L HA -0.191 4.150 4.340 0.002 0.000 0.210 195 L C 2.698 179.573 176.870 0.009 0.000 1.076 195 L CA 1.451 56.321 54.840 0.050 0.000 0.749 195 L CB -0.699 41.447 42.059 0.145 0.000 0.893 195 L HN 0.108 nan 8.230 nan 0.000 0.432 196 T N -0.674 113.845 114.554 -0.058 0.000 2.803 196 T HA -0.173 4.178 4.350 0.002 0.000 0.269 196 T C 1.883 176.453 174.700 -0.217 0.000 1.052 196 T CA 1.172 63.194 62.100 -0.130 0.000 1.136 196 T CB -0.023 68.745 68.868 -0.166 0.000 0.864 196 T HN 0.178 nan 8.240 nan 0.000 0.467 197 M N 0.834 120.256 119.600 -0.298 0.000 2.299 197 M HA 0.070 4.552 4.480 0.002 0.000 0.264 197 M C 2.635 178.801 176.300 -0.223 0.000 1.095 197 M CA 1.141 56.263 55.300 -0.297 0.000 1.165 197 M CB -1.772 30.594 32.600 -0.389 0.000 1.349 197 M HN 0.154 nan 8.290 nan 0.000 0.446 198 T N 0.418 114.801 114.554 -0.285 0.000 2.685 198 T HA -0.197 4.154 4.350 0.002 0.000 0.268 198 T C 0.726 175.142 174.700 -0.473 0.000 1.034 198 T CA 1.550 63.378 62.100 -0.454 0.000 1.149 198 T CB -0.459 67.972 68.868 -0.729 0.000 0.860 198 T HN 0.398 nan 8.240 nan 0.000 0.449 199 Y N 1.008 121.285 120.300 -0.039 0.000 2.764 199 Y HA 0.331 4.882 4.550 0.002 0.000 0.350 199 Y C 1.819 177.615 175.900 -0.173 0.000 0.982 199 Y CA -0.901 57.155 58.100 -0.073 0.000 1.431 199 Y CB 0.155 38.599 38.460 -0.028 0.000 1.326 199 Y HN -0.008 nan 8.280 nan 0.000 0.550 200 Q N 0.695 120.456 119.800 -0.064 0.000 2.050 200 Q HA -0.222 4.119 4.340 0.002 0.000 0.202 200 Q C 1.475 177.392 176.000 -0.138 0.000 0.980 200 Q CA 1.909 57.634 55.803 -0.129 0.000 0.840 200 Q CB -0.066 28.663 28.738 -0.015 0.000 0.898 200 Q HN 0.642 nan 8.270 nan 0.000 0.424 201 D N 0.269 120.633 120.400 -0.059 0.000 2.182 201 D HA -0.170 4.472 4.640 0.002 0.000 0.201 201 D C 1.402 177.566 176.300 -0.226 0.000 0.986 201 D CA 1.177 55.127 54.000 -0.083 0.000 0.847 201 D CB 0.239 41.014 40.800 -0.041 0.000 0.942 201 D HN 0.152 nan 8.370 nan 0.000 0.467 202 E N -0.403 119.628 120.200 -0.282 0.000 2.107 202 E HA -0.004 4.347 4.350 0.002 0.000 0.191 202 E C 1.967 178.189 176.600 -0.630 0.000 0.982 202 E CA 0.267 56.324 56.400 -0.571 0.000 0.809 202 E CB -0.176 29.174 29.700 -0.583 0.000 0.756 202 E HN 0.331 nan 8.360 nan 0.000 0.459 203 L N 0.012 120.951 121.223 -0.474 0.000 2.072 203 L HA -0.127 4.214 4.340 0.002 0.000 0.205 203 L C 1.940 178.478 176.870 -0.554 0.000 1.079 203 L CA 1.312 55.846 54.840 -0.510 0.000 0.752 203 L CB -0.003 41.735 42.059 -0.536 0.000 0.906 203 L HN 0.248 nan 8.230 nan 0.000 0.436 204 H N -0.264 118.537 119.070 -0.447 0.000 2.482 204 H HA 0.178 4.735 4.556 0.002 0.000 0.286 204 H C 0.427 175.507 175.328 -0.413 0.000 1.017 204 H CA 0.556 56.230 56.048 -0.624 0.000 1.322 204 H CB 0.300 29.420 29.762 -1.071 0.000 1.426 204 H HN 0.245 nan 8.280 nan 0.000 0.546 205 R N 1.202 121.570 120.500 -0.220 0.000 2.494 205 R HA 0.249 4.590 4.340 0.002 0.000 0.284 205 R C -2.704 173.434 176.300 -0.270 0.000 1.525 205 R CA -1.864 54.133 56.100 -0.171 0.000 1.460 205 R CB 1.362 31.599 30.300 -0.106 0.000 1.134 205 R HN 0.002 nan 8.270 nan 0.000 0.592 206 P HA -0.122 nan 4.420 nan 0.000 0.259 206 P C -0.072 177.041 177.300 -0.312 0.000 1.155 206 P CA 0.620 63.538 63.100 -0.304 0.000 0.759 206 P CB 0.546 32.150 31.700 -0.161 0.000 0.753 207 M N 1.948 121.254 119.600 -0.491 0.000 2.268 207 M HA 0.255 4.737 4.480 0.002 0.000 0.355 207 M C -0.888 175.262 176.300 -0.251 0.000 0.938 207 M CA 0.150 55.226 55.300 -0.372 0.000 1.025 207 M CB 0.536 32.893 32.600 -0.405 0.000 1.773 207 M HN 0.195 nan 8.290 nan 0.000 0.613 208 W N 0.323 121.461 121.300 -0.270 0.000 2.390 208 W HA 0.443 5.104 4.660 0.002 0.000 0.362 208 W C -1.807 174.441 176.519 -0.452 0.000 1.206 208 W CA -1.988 55.077 57.345 -0.467 0.000 1.355 208 W CB -0.864 28.254 29.460 -0.570 0.000 1.278 208 W HN -0.143 nan 8.180 nan 0.000 0.653 209 P HA -0.067 nan 4.420 nan 0.000 0.233 209 P C -0.380 176.849 177.300 -0.119 0.000 1.167 209 P CA 1.609 64.509 63.100 -0.335 0.000 0.770 209 P CB 0.430 31.807 31.700 -0.538 0.000 0.837 210 Y N -0.887 119.322 120.300 -0.152 0.000 2.930 210 Y HA 0.253 4.804 4.550 0.002 0.000 0.336 210 Y C -0.764 175.395 175.900 0.433 0.000 1.416 210 Y CA -2.304 55.887 58.100 0.151 0.000 1.091 210 Y CB 0.603 39.219 38.460 0.260 0.000 1.631 210 Y HN -0.372 nan 8.280 nan 0.000 0.436 211 K N 1.376 121.845 120.400 0.115 0.000 2.219 211 K HA 0.499 4.820 4.320 0.002 0.000 0.258 211 K C -1.658 175.141 176.600 0.332 0.000 1.008 211 K CA -0.048 56.305 56.287 0.110 0.000 0.928 211 K CB 1.146 33.491 32.500 -0.258 0.000 0.983 211 K HN 0.447 nan 8.250 nan 0.000 0.484 212 F N 0.866 120.908 119.950 0.154 0.000 2.607 212 F HA 0.347 4.875 4.527 0.002 0.000 0.322 212 F C -1.445 174.396 175.800 0.068 0.000 1.176 212 F CA -0.729 57.315 58.000 0.072 0.000 0.977 212 F CB 2.121 41.193 39.000 0.120 0.000 1.242 212 F HN 0.526 nan 8.300 nan 0.000 0.465 213 K N 6.750 126.999 120.400 -0.253 0.000 2.323 213 K HA 0.677 4.998 4.320 0.002 0.000 0.259 213 K C -1.210 175.316 176.600 -0.123 0.000 0.947 213 K CA -0.308 55.910 56.287 -0.115 0.000 0.819 213 K CB 1.962 34.380 32.500 -0.136 0.000 1.109 213 K HN 0.488 nan 8.250 nan 0.000 0.429 214 I N 2.504 123.106 120.570 0.052 0.000 2.441 214 I HA 0.453 4.624 4.170 0.002 0.000 0.295 214 I C -0.289 175.867 176.117 0.066 0.000 0.994 214 I CA -0.857 60.507 61.300 0.107 0.000 1.144 214 I CB 1.640 39.766 38.000 0.209 0.000 1.314 214 I HN 0.337 nan 8.210 nan 0.000 0.445 215 K N 4.221 124.658 120.400 0.061 0.000 2.480 215 K HA 0.773 5.095 4.320 0.002 0.000 0.258 215 K C -1.688 174.955 176.600 0.071 0.000 0.990 215 K CA -0.746 55.570 56.287 0.048 0.000 0.857 215 K CB 2.555 35.077 32.500 0.035 0.000 1.384 215 K HN 0.554 nan 8.250 nan 0.000 0.446 216 C N 1.439 120.780 119.300 0.068 0.000 2.432 216 C HA 0.698 5.159 4.460 0.002 0.000 0.334 216 C C -0.277 174.757 174.990 0.073 0.000 1.155 216 C CA -0.970 58.120 59.018 0.120 0.000 1.335 216 C CB 0.469 28.302 27.740 0.156 0.000 1.964 216 C HN 0.822 nan 8.230 nan 0.000 0.444 217 A N 1.786 124.664 122.820 0.096 0.000 2.330 217 A HA 0.727 5.048 4.320 0.002 0.000 0.327 217 A C 1.036 178.603 177.584 -0.028 0.000 1.155 217 A CA 0.103 52.162 52.037 0.037 0.000 0.803 217 A CB 0.788 19.826 19.000 0.065 0.000 1.208 217 A HN 1.206 nan 8.150 nan 0.000 0.477 218 G N 0.066 108.796 108.800 -0.116 0.000 2.650 218 G HA2 0.282 4.244 3.960 0.002 0.000 0.214 218 G HA3 0.282 4.244 3.960 0.002 0.000 0.214 218 G C 0.597 175.519 174.900 0.037 0.000 1.136 218 G CA 1.174 46.145 45.100 -0.214 0.000 0.789 218 G HN 1.831 nan 8.290 nan 0.000 0.536 219 C N -4.589 114.788 119.300 0.129 0.000 3.303 219 C HA 0.539 5.000 4.460 0.002 0.000 0.340 219 C C -2.476 172.616 174.990 0.170 0.000 1.274 219 C CA -1.533 57.615 59.018 0.217 0.000 1.234 219 C CB 1.366 29.296 27.740 0.317 0.000 1.532 219 C HN -0.016 nan 8.230 nan 0.000 0.483 220 P HA -0.084 nan 4.420 nan 0.000 0.229 220 P C 1.122 178.480 177.300 0.096 0.000 1.147 220 P CA 1.343 64.492 63.100 0.081 0.000 0.766 220 P CB -0.080 31.640 31.700 0.033 0.000 0.775 221 N N -0.425 118.360 118.700 0.141 0.000 2.364 221 N HA -0.128 4.613 4.740 0.002 0.000 0.183 221 N C 0.266 175.830 175.510 0.090 0.000 1.022 221 N CA 0.951 54.079 53.050 0.131 0.000 0.883 221 N CB -0.833 37.758 38.487 0.173 0.000 0.965 221 N HN 0.089 nan 8.380 nan 0.000 0.438 222 D N -0.909 119.539 120.400 0.081 0.000 2.735 222 D HA -0.179 4.462 4.640 0.002 0.000 0.235 222 D C 0.290 176.627 176.300 0.062 0.000 1.175 222 D CA 0.105 54.142 54.000 0.062 0.000 0.683 222 D CB -1.328 39.498 40.800 0.043 0.000 1.008 222 D HN 0.242 nan 8.370 nan 0.000 0.416 223 C N -0.133 119.210 119.300 0.070 0.000 2.472 223 C HA -0.004 4.457 4.460 0.002 0.000 0.278 223 C C 2.174 177.217 174.990 0.090 0.000 1.447 223 C CA 0.659 59.720 59.018 0.070 0.000 1.773 223 C CB -0.959 26.821 27.740 0.067 0.000 1.793 223 C HN 0.592 nan 8.230 nan 0.000 0.544 224 V N -2.456 117.518 119.914 0.101 0.000 3.043 224 V HA 0.646 4.768 4.120 0.002 0.000 0.357 224 V C 1.116 177.262 176.094 0.086 0.000 1.372 224 V CA 0.329 62.709 62.300 0.133 0.000 1.214 224 V CB -1.202 30.735 31.823 0.189 0.000 1.224 224 V HN 0.432 nan 8.190 nan 0.000 0.507 225 A N 1.036 123.889 122.820 0.056 0.000 2.798 225 A HA -0.279 4.042 4.320 0.002 0.000 0.282 225 A C 2.016 179.610 177.584 0.016 0.000 1.464 225 A CA 1.454 53.509 52.037 0.031 0.000 0.844 225 A CB -2.177 16.837 19.000 0.023 0.000 1.006 225 A HN 1.853 nan 8.150 nan 0.000 0.577 226 S N 0.373 116.085 115.700 0.019 0.000 2.419 226 S HA -0.243 4.228 4.470 0.002 0.000 0.233 226 S C 1.641 176.219 174.600 -0.037 0.000 1.016 226 S CA 1.458 59.656 58.200 -0.002 0.000 0.974 226 S CB -0.456 62.751 63.200 0.011 0.000 0.786 226 S HN 1.171 nan 8.310 nan 0.000 0.492 227 K N 0.921 121.302 120.400 -0.032 0.000 2.432 227 K HA 0.377 4.698 4.320 0.002 0.000 0.196 227 K C 1.833 178.407 176.600 -0.043 0.000 1.038 227 K CA 0.770 57.027 56.287 -0.051 0.000 0.986 227 K CB -0.197 32.282 32.500 -0.035 0.000 0.782 227 K HN 0.395 nan 8.250 nan 0.000 0.485 228 A N 1.143 123.945 122.820 -0.030 0.000 2.140 228 A HA 0.218 4.540 4.320 0.002 0.000 0.209 228 A C 1.831 179.387 177.584 -0.047 0.000 1.181 228 A CA -0.071 51.949 52.037 -0.029 0.000 0.824 228 A CB 0.126 19.117 19.000 -0.015 0.000 0.879 228 A HN 0.239 nan 8.150 nan 0.000 0.480 229 R N -0.052 120.418 120.500 -0.049 0.000 2.221 229 R HA 0.131 4.472 4.340 0.002 0.000 0.195 229 R C 0.466 176.708 176.300 -0.097 0.000 0.956 229 R CA 0.806 56.871 56.100 -0.058 0.000 1.064 229 R CB 0.349 30.633 30.300 -0.026 0.000 1.049 229 R HN 0.493 nan 8.270 nan 0.000 0.534 230 S N -0.155 115.480 115.700 -0.109 0.000 2.565 230 S HA 0.214 4.685 4.470 0.002 0.000 0.290 230 S C -0.125 174.322 174.600 -0.255 0.000 1.150 230 S CA -0.834 57.270 58.200 -0.159 0.000 1.058 230 S CB 2.044 65.190 63.200 -0.089 0.000 1.032 230 S HN -0.024 nan 8.310 nan 0.000 0.510 231 D N 0.243 120.387 120.400 -0.427 0.000 2.219 231 D HA 0.095 4.736 4.640 0.002 0.000 0.205 231 D C -0.407 175.643 176.300 -0.417 0.000 0.970 231 D CA 1.212 54.862 54.000 -0.584 0.000 0.851 231 D CB -0.056 40.058 40.800 -1.143 0.000 0.943 231 D HN 0.529 nan 8.370 nan 0.000 0.488 232 F N 0.284 119.962 119.950 -0.453 0.000 2.949 232 F HA 0.504 5.032 4.527 0.002 0.000 0.376 232 F C -1.282 174.423 175.800 -0.157 0.000 1.205 232 F CA -0.993 56.858 58.000 -0.249 0.000 1.155 232 F CB 0.956 39.903 39.000 -0.089 0.000 1.495 232 F HN -0.227 nan 8.300 nan 0.000 0.551 233 A N 6.607 129.306 122.820 -0.202 0.000 2.253 233 A HA 0.614 4.935 4.320 0.002 0.000 0.316 233 A C -0.363 177.141 177.584 -0.133 0.000 1.327 233 A CA -0.616 51.356 52.037 -0.108 0.000 0.917 233 A CB -0.022 18.912 19.000 -0.109 0.000 1.162 233 A HN 0.481 nan 8.150 nan 0.000 0.535 234 I N 3.726 124.284 120.570 -0.020 0.000 2.406 234 I HA 0.161 4.332 4.170 0.002 0.000 0.293 234 I C -0.291 175.876 176.117 0.083 0.000 1.101 234 I CA 0.353 61.645 61.300 -0.014 0.000 1.334 234 I CB -0.669 37.349 38.000 0.030 0.000 1.421 234 I HN 0.424 nan 8.210 nan 0.000 0.513 235 I N 5.681 126.273 120.570 0.037 0.000 2.388 235 I HA 0.287 4.458 4.170 0.002 0.000 0.281 235 I C 1.171 177.377 176.117 0.149 0.000 1.046 235 I CA -0.522 60.834 61.300 0.093 0.000 1.187 235 I CB 1.295 39.310 38.000 0.024 0.000 1.351 235 I HN 0.654 nan 8.210 nan 0.000 0.472 236 G N 3.735 112.742 108.800 0.344 0.000 2.257 236 G HA2 0.245 4.207 3.960 0.002 0.000 0.235 236 G HA3 0.245 4.207 3.960 0.002 0.000 0.235 236 G C -0.082 174.967 174.900 0.249 0.000 1.225 236 G CA 0.484 45.839 45.100 0.425 0.000 0.878 236 G HN 0.540 nan 8.290 nan 0.000 0.505 237 T N 1.224 115.935 114.554 0.263 0.000 2.648 237 T HA 0.649 5.000 4.350 0.002 0.000 0.304 237 T C -1.735 173.215 174.700 0.416 0.000 1.312 237 T CA -0.215 61.999 62.100 0.190 0.000 1.023 237 T CB 0.642 69.462 68.868 -0.079 0.000 1.612 237 T HN 1.131 nan 8.240 nan 0.000 0.487 238 W N 0.190 121.615 121.300 0.207 0.000 3.038 238 W HA 0.810 5.471 4.660 0.002 0.000 0.347 238 W C -0.231 176.288 176.519 0.001 0.000 1.219 238 W CA -0.833 56.601 57.345 0.147 0.000 1.142 238 W CB 0.857 30.364 29.460 0.078 0.000 1.484 238 W HN 0.586 nan 8.180 nan 0.000 0.586 239 K N -0.203 120.287 120.400 0.150 0.000 2.464 239 K HA 0.040 4.361 4.320 0.002 0.000 0.206 239 K C 0.115 176.763 176.600 0.079 0.000 1.186 239 K CA 0.200 56.438 56.287 -0.082 0.000 0.990 239 K CB 0.467 32.732 32.500 -0.392 0.000 1.003 239 K HN 0.570 nan 8.250 nan 0.000 0.562 240 D N 0.107 120.642 120.400 0.225 0.000 2.570 240 D HA 0.066 4.707 4.640 0.002 0.000 0.266 240 D C -0.318 176.105 176.300 0.206 0.000 1.182 240 D CA -0.426 53.664 54.000 0.149 0.000 1.088 240 D CB 0.074 40.912 40.800 0.064 0.000 1.186 240 D HN -0.276 nan 8.370 nan 0.000 0.618 241 D N -0.079 120.365 120.400 0.074 0.000 2.389 241 D HA 0.213 4.854 4.640 0.002 0.000 0.247 241 D C 0.084 176.334 176.300 -0.083 0.000 1.128 241 D CA -0.082 53.938 54.000 0.033 0.000 0.884 241 D CB 0.840 41.643 40.800 0.004 0.000 1.194 241 D HN 0.241 nan 8.370 nan 0.000 0.441 242 I N 3.079 123.605 120.570 -0.073 0.000 2.517 242 I HA -0.037 4.134 4.170 0.002 0.000 0.285 242 I C 0.925 176.945 176.117 -0.162 0.000 1.106 242 I CA 0.137 61.297 61.300 -0.232 0.000 1.402 242 I CB 0.247 38.175 38.000 -0.120 0.000 1.399 242 I HN -0.036 nan 8.210 nan 0.000 0.535 243 K N 5.815 126.094 120.400 -0.203 0.000 2.349 243 K HA 0.398 4.719 4.320 0.002 0.000 0.288 243 K C -0.770 175.775 176.600 -0.092 0.000 1.058 243 K CA -0.294 55.919 56.287 -0.123 0.000 0.953 243 K CB 1.014 33.441 32.500 -0.120 0.000 0.997 243 K HN 0.348 nan 8.250 nan 0.000 0.477 244 V N 2.419 122.304 119.914 -0.048 0.000 2.628 244 V HA 0.188 4.309 4.120 0.002 0.000 0.306 244 V C -0.609 175.487 176.094 0.002 0.000 1.045 244 V CA -0.833 61.454 62.300 -0.022 0.000 0.905 244 V CB 1.858 33.682 31.823 0.001 0.000 0.997 244 V HN 0.724 nan 8.190 nan 0.000 0.436 245 D N 2.723 123.133 120.400 0.016 0.000 2.425 245 D HA 0.306 4.947 4.640 0.002 0.000 0.240 245 D C 0.632 176.965 176.300 0.055 0.000 1.080 245 D CA -0.432 53.587 54.000 0.031 0.000 0.836 245 D CB 1.872 42.688 40.800 0.026 0.000 1.125 245 D HN 0.402 nan 8.370 nan 0.000 0.525 246 Q N 2.403 122.245 119.800 0.071 0.000 2.378 246 Q HA -0.060 4.281 4.340 0.002 0.000 0.205 246 Q C 1.025 177.089 176.000 0.107 0.000 0.954 246 Q CA 0.628 56.500 55.803 0.116 0.000 0.901 246 Q CB 0.380 29.197 28.738 0.131 0.000 0.981 246 Q HN 0.640 nan 8.270 nan 0.000 0.483 247 E N 1.697 121.938 120.200 0.068 0.000 2.007 247 E HA -0.194 4.157 4.350 0.002 0.000 0.203 247 E C 2.012 178.633 176.600 0.035 0.000 1.020 247 E CA 1.411 57.841 56.400 0.049 0.000 0.845 247 E CB -0.538 29.179 29.700 0.029 0.000 0.779 247 E HN 0.295 nan 8.360 nan 0.000 0.466 248 A N 1.496 124.328 122.820 0.020 0.000 1.927 248 A HA -0.193 4.128 4.320 0.002 0.000 0.220 248 A C 2.701 180.303 177.584 0.031 0.000 1.185 248 A CA 2.117 54.140 52.037 -0.024 0.000 0.639 248 A CB -0.985 18.026 19.000 0.018 0.000 0.820 248 A HN 0.144 nan 8.150 nan 0.000 0.451 249 V N -0.325 119.648 119.914 0.099 0.000 2.469 249 V HA -0.291 3.830 4.120 0.002 0.000 0.251 249 V C 2.384 178.401 176.094 -0.129 0.000 1.064 249 V CA 2.440 64.743 62.300 0.006 0.000 1.066 249 V CB -0.722 31.061 31.823 -0.065 0.000 0.667 249 V HN 0.568 nan 8.190 nan 0.000 0.461 250 K N 0.101 120.531 120.400 0.049 0.000 1.968 250 K HA -0.254 4.067 4.320 0.002 0.000 0.222 250 K C 2.078 178.689 176.600 0.018 0.000 1.043 250 K CA 1.937 58.294 56.287 0.117 0.000 0.991 250 K CB -0.436 32.153 32.500 0.149 0.000 0.744 250 K HN 0.410 nan 8.250 nan 0.000 0.445 251 E N -0.079 120.120 120.200 -0.000 0.000 2.549 251 E HA -0.355 3.996 4.350 0.002 0.000 0.249 251 E C 1.806 178.349 176.600 -0.096 0.000 1.084 251 E CA 2.532 58.906 56.400 -0.045 0.000 1.243 251 E CB -0.672 28.960 29.700 -0.114 0.000 1.105 251 E HN 0.420 nan 8.360 nan 0.000 0.477 252 Y N -0.500 119.697 120.300 -0.171 0.000 2.193 252 Y HA -0.159 4.392 4.550 0.002 0.000 0.285 252 Y C 2.415 177.914 175.900 -0.668 0.000 1.166 252 Y CA 1.450 59.260 58.100 -0.484 0.000 1.181 252 Y CB -0.689 37.468 38.460 -0.505 0.000 0.976 252 Y HN 0.290 nan 8.280 nan 0.000 0.520 253 A N -1.289 121.375 122.820 -0.261 0.000 2.167 253 A HA -0.058 4.264 4.320 0.002 0.000 0.214 253 A C 2.369 179.917 177.584 -0.060 0.000 1.151 253 A CA 1.051 52.961 52.037 -0.213 0.000 0.735 253 A CB -0.844 18.106 19.000 -0.082 0.000 0.802 253 A HN 0.413 nan 8.150 nan 0.000 0.467 254 S N -0.113 115.580 115.700 -0.013 0.000 2.383 254 S HA -0.162 4.310 4.470 0.002 0.000 0.229 254 S C 1.675 176.375 174.600 0.166 0.000 1.030 254 S CA 1.716 59.977 58.200 0.102 0.000 1.002 254 S CB -0.438 62.861 63.200 0.165 0.000 0.829 254 S HN 0.945 nan 8.310 nan 0.000 0.467 255 W N -0.673 120.647 121.300 0.034 0.000 2.782 255 W HA 0.457 5.118 4.660 0.002 0.000 0.268 255 W C 0.373 176.916 176.519 0.039 0.000 1.043 255 W CA -0.577 56.788 57.345 0.034 0.000 1.387 255 W CB -0.097 29.378 29.460 0.025 0.000 0.904 255 W HN 0.216 nan 8.180 nan 0.000 0.625 256 M N 3.985 123.148 119.600 -0.728 0.000 2.113 256 M HA 0.207 4.688 4.480 0.002 0.000 0.352 256 M C -0.437 175.660 176.300 -0.338 0.000 1.170 256 M CA -0.171 54.705 55.300 -0.708 0.000 1.053 256 M CB 0.989 32.832 32.600 -1.261 0.000 1.601 256 M HN -0.238 nan 8.290 nan 0.000 0.459 257 D N 5.479 125.787 120.400 -0.153 0.000 2.385 257 D HA 0.051 4.693 4.640 0.002 0.000 0.260 257 D C 0.920 177.141 176.300 -0.131 0.000 1.326 257 D CA 0.317 54.266 54.000 -0.085 0.000 1.023 257 D CB 0.033 40.825 40.800 -0.013 0.000 1.083 257 D HN 0.696 nan 8.370 nan 0.000 0.517 258 I N 2.392 122.849 120.570 -0.189 0.000 2.439 258 I HA -0.198 3.973 4.170 0.002 0.000 0.251 258 I C 2.130 178.213 176.117 -0.057 0.000 1.139 258 I CA 0.497 61.663 61.300 -0.223 0.000 1.438 258 I CB 0.025 37.736 38.000 -0.481 0.000 1.085 258 I HN 0.348 nan 8.210 nan 0.000 0.427 259 E N 1.712 121.931 120.200 0.031 0.000 2.017 259 E HA -0.241 4.111 4.350 0.002 0.000 0.193 259 E C 1.933 178.557 176.600 0.040 0.000 0.997 259 E CA 1.693 58.137 56.400 0.073 0.000 0.804 259 E CB -0.108 29.649 29.700 0.095 0.000 0.757 259 E HN 0.274 nan 8.360 nan 0.000 0.448 260 N N -0.219 118.496 118.700 0.026 0.000 2.409 260 N HA -0.062 4.679 4.740 0.002 0.000 0.179 260 N C 0.917 176.441 175.510 0.025 0.000 1.032 260 N CA 0.894 53.959 53.050 0.024 0.000 0.898 260 N CB 0.169 38.669 38.487 0.023 0.000 0.971 260 N HN 0.341 nan 8.380 nan 0.000 0.441 261 E N -0.919 119.291 120.200 0.017 0.000 2.447 261 E HA 0.096 4.448 4.350 0.002 0.000 0.204 261 E C 1.119 177.786 176.600 0.112 0.000 0.977 261 E CA 0.003 56.430 56.400 0.044 0.000 0.950 261 E CB 0.947 30.648 29.700 0.001 0.000 0.975 261 E HN 0.020 nan 8.360 nan 0.000 0.496 262 V N -0.751 119.192 119.914 0.049 0.000 3.671 262 V HA -0.034 4.087 4.120 0.002 0.000 0.202 262 V C 1.958 178.099 176.094 0.079 0.000 1.188 262 V CA 0.063 62.408 62.300 0.075 0.000 1.325 262 V CB -0.446 31.328 31.823 -0.082 0.000 1.470 262 V HN -0.037 nan 8.190 nan 0.000 0.520 263 V N 1.003 120.947 119.914 0.049 0.000 2.233 263 V HA -0.354 3.767 4.120 0.002 0.000 0.252 263 V C 2.457 178.581 176.094 0.050 0.000 1.063 263 V CA 2.653 64.991 62.300 0.063 0.000 1.032 263 V CB -0.907 30.967 31.823 0.085 0.000 0.645 263 V HN 0.523 nan 8.190 nan 0.000 0.446 264 K N -0.564 119.860 120.400 0.040 0.000 2.288 264 K HA 0.034 4.355 4.320 0.002 0.000 0.201 264 K C 1.881 178.483 176.600 0.003 0.000 1.048 264 K CA 0.868 57.169 56.287 0.022 0.000 0.956 264 K CB -0.132 32.380 32.500 0.020 0.000 0.746 264 K HN 0.432 nan 8.250 nan 0.000 0.461 265 L N 0.613 121.837 121.223 0.001 0.000 2.509 265 L HA 0.026 4.367 4.340 0.002 0.000 0.222 265 L C 1.299 178.116 176.870 -0.089 0.000 1.123 265 L CA -0.256 54.538 54.840 -0.076 0.000 0.856 265 L CB -0.037 41.928 42.059 -0.157 0.000 0.985 265 L HN 0.161 nan 8.230 nan 0.000 0.456 266 C N 3.103 122.406 119.300 0.005 0.000 2.648 266 C HA 0.131 4.592 4.460 0.002 0.000 0.415 266 C C -0.043 174.946 174.990 -0.002 0.000 1.366 266 C CA -1.244 57.788 59.018 0.025 0.000 1.756 266 C CB 0.299 28.073 27.740 0.057 0.000 2.549 266 C HN 0.208 nan 8.230 nan 0.000 0.597 267 P HA -0.000 nan 4.420 nan 0.000 0.237 267 P C 0.830 178.126 177.300 -0.006 0.000 1.178 267 P CA 1.704 64.794 63.100 -0.015 0.000 0.766 267 P CB -0.040 31.649 31.700 -0.017 0.000 0.876 268 T N -6.855 107.701 114.554 0.003 0.000 3.041 268 T HA 0.401 4.752 4.350 0.002 0.000 0.276 268 T C 1.268 175.973 174.700 0.010 0.000 0.948 268 T CA 0.507 62.609 62.100 0.004 0.000 0.885 268 T CB -0.396 68.474 68.868 0.004 0.000 1.175 268 T HN 0.138 nan 8.240 nan 0.000 0.529 269 G N 1.275 110.085 108.800 0.016 0.000 2.198 269 G HA2 -0.105 3.856 3.960 0.002 0.000 0.257 269 G HA3 -0.105 3.856 3.960 0.002 0.000 0.257 269 G C 0.960 175.875 174.900 0.025 0.000 1.042 269 G CA 0.121 45.233 45.100 0.020 0.000 0.791 269 G HN 1.095 nan 8.290 nan 0.000 0.502 270 A N -0.883 121.955 122.820 0.030 0.000 1.930 270 A HA 0.509 4.831 4.320 0.002 0.000 0.215 270 A C 1.312 178.921 177.584 0.042 0.000 1.176 270 A CA 1.303 53.360 52.037 0.034 0.000 0.632 270 A CB 0.169 19.192 19.000 0.039 0.000 0.819 270 A HN 1.135 nan 8.150 nan 0.000 0.445 271 I N 0.305 120.904 120.570 0.049 0.000 2.331 271 I HA 0.396 4.567 4.170 0.002 0.000 0.292 271 I C -0.864 175.296 176.117 0.072 0.000 0.998 271 I CA -0.482 60.853 61.300 0.059 0.000 1.267 271 I CB 1.081 39.113 38.000 0.053 0.000 1.386 271 I HN 0.041 nan 8.210 nan 0.000 0.476 272 K N 7.106 127.561 120.400 0.091 0.000 2.375 272 K HA 0.405 4.727 4.320 0.002 0.000 0.249 272 K C -1.648 175.076 176.600 0.207 0.000 0.942 272 K CA -0.474 55.880 56.287 0.111 0.000 0.806 272 K CB 1.844 34.380 32.500 0.059 0.000 1.227 272 K HN 0.549 nan 8.250 nan 0.000 0.430 273 W N 3.982 125.271 121.300 -0.018 0.000 2.471 273 W HA 0.179 4.840 4.660 0.002 0.000 0.318 273 W C -0.413 176.097 176.519 -0.016 0.000 1.034 273 W CA -0.402 56.931 57.345 -0.021 0.000 1.224 273 W CB 1.735 31.175 29.460 -0.032 0.000 1.335 273 W HN 0.772 nan 8.180 nan 0.000 0.452 274 D N 2.336 122.288 120.400 -0.746 0.000 2.271 274 D HA 0.143 4.785 4.640 0.002 0.000 0.206 274 D C 1.803 177.621 176.300 -0.803 0.000 0.967 274 D CA 1.908 55.532 54.000 -0.627 0.000 0.867 274 D CB 0.396 40.915 40.800 -0.468 0.000 0.960 274 D HN 0.734 nan 8.370 nan 0.000 0.509 275 G N -0.067 107.812 108.800 -1.535 0.000 2.284 275 G HA2 -0.231 3.731 3.960 0.002 0.000 0.201 275 G HA3 -0.231 3.731 3.960 0.002 0.000 0.201 275 G C 1.086 175.561 174.900 -0.709 0.000 0.998 275 G CA 0.492 45.089 45.100 -0.838 0.000 0.651 275 G HN 0.456 nan 8.290 nan 0.000 0.489 276 K N -0.694 119.131 120.400 -0.959 0.000 2.868 276 K HA 0.328 4.650 4.320 0.002 0.000 0.197 276 K C 0.329 176.704 176.600 -0.375 0.000 1.543 276 K CA -0.308 55.708 56.287 -0.452 0.000 1.212 276 K CB 0.979 33.359 32.500 -0.199 0.000 1.840 276 K HN 0.256 nan 8.250 nan 0.000 0.571 277 E N 1.301 121.257 120.200 -0.407 0.000 2.277 277 E HA 0.347 4.698 4.350 0.002 0.000 0.274 277 E C -1.409 175.211 176.600 0.032 0.000 1.022 277 E CA -0.685 55.652 56.400 -0.105 0.000 0.853 277 E CB 1.615 31.271 29.700 -0.073 0.000 1.086 277 E HN 0.037 nan 8.360 nan 0.000 0.397 278 L N 2.710 124.104 121.223 0.285 0.000 2.298 278 L HA 0.270 4.612 4.340 0.002 0.000 0.284 278 L C -0.663 176.293 176.870 0.144 0.000 1.013 278 L CA -0.197 54.838 54.840 0.325 0.000 0.824 278 L CB 1.401 43.664 42.059 0.339 0.000 1.221 278 L HN 0.426 nan 8.230 nan 0.000 0.418 279 T N 3.261 117.876 114.554 0.102 0.000 2.767 279 T HA 0.638 4.989 4.350 0.002 0.000 0.284 279 T C -0.039 174.696 174.700 0.058 0.000 0.973 279 T CA -0.420 61.715 62.100 0.059 0.000 0.996 279 T CB 0.863 69.750 68.868 0.032 0.000 0.927 279 T HN 0.391 nan 8.240 nan 0.000 0.456 280 I N 2.623 123.222 120.570 0.047 0.000 2.339 280 I HA 0.265 4.436 4.170 0.002 0.000 0.290 280 I C -0.232 175.909 176.117 0.040 0.000 0.994 280 I CA -0.800 60.527 61.300 0.046 0.000 1.191 280 I CB 1.517 39.545 38.000 0.047 0.000 1.343 280 I HN 0.625 nan 8.210 nan 0.000 0.458 281 D N 5.781 126.204 120.400 0.038 0.000 2.422 281 D HA 0.091 4.732 4.640 0.002 0.000 0.227 281 D C 0.927 177.252 176.300 0.041 0.000 1.190 281 D CA 0.146 54.165 54.000 0.032 0.000 0.905 281 D CB 0.367 41.181 40.800 0.024 0.000 1.034 281 D HN 0.353 nan 8.370 nan 0.000 0.507 282 N N 2.667 121.397 118.700 0.050 0.000 2.519 282 N HA -0.084 4.657 4.740 0.002 0.000 0.186 282 N C 1.273 176.808 175.510 0.041 0.000 1.062 282 N CA 0.413 53.505 53.050 0.069 0.000 0.910 282 N CB 0.302 38.844 38.487 0.090 0.000 0.958 282 N HN 0.428 nan 8.380 nan 0.000 0.445 283 R N 0.675 121.190 120.500 0.025 0.000 2.119 283 R HA 0.013 4.355 4.340 0.002 0.000 0.222 283 R C 0.727 177.031 176.300 0.006 0.000 1.088 283 R CA 0.791 56.898 56.100 0.010 0.000 0.984 283 R CB 0.188 30.492 30.300 0.007 0.000 0.884 283 R HN 0.222 nan 8.270 nan 0.000 0.447 284 E N -0.287 119.920 120.200 0.012 0.000 2.501 284 E HA 0.029 4.381 4.350 0.002 0.000 0.201 284 E C 0.148 176.755 176.600 0.012 0.000 1.016 284 E CA -0.106 56.299 56.400 0.008 0.000 0.920 284 E CB 0.302 30.007 29.700 0.009 0.000 1.023 284 E HN 0.117 nan 8.360 nan 0.000 0.474 285 C N 1.150 120.463 119.300 0.021 0.000 2.459 285 C HA 0.341 4.802 4.460 0.002 0.000 0.374 285 C C 1.650 176.635 174.990 -0.008 0.000 1.241 285 C CA -0.329 58.707 59.018 0.030 0.000 2.352 285 C CB 0.387 28.173 27.740 0.077 0.000 2.490 285 C HN 0.268 nan 8.230 nan 0.000 0.583 286 V N 1.591 121.494 119.914 -0.019 0.000 3.346 286 V HA 0.485 4.607 4.120 0.002 0.000 0.309 286 V C 0.721 176.741 176.094 -0.123 0.000 1.457 286 V CA 0.142 62.402 62.300 -0.066 0.000 1.069 286 V CB -1.075 30.723 31.823 -0.041 0.000 0.944 286 V HN 1.062 nan 8.190 nan 0.000 0.449 287 R N -0.271 120.161 120.500 -0.112 0.000 3.651 287 R HA -0.219 4.123 4.340 0.002 0.000 0.292 287 R C 1.363 177.609 176.300 -0.091 0.000 1.161 287 R CA 0.761 56.728 56.100 -0.222 0.000 0.787 287 R CB -2.879 26.950 30.300 -0.785 0.000 1.249 287 R HN 0.930 nan 8.270 nan 0.000 0.476 288 C N -1.539 117.762 119.300 0.001 0.000 2.422 288 C HA 0.019 4.480 4.460 0.002 0.000 0.286 288 C C 1.842 176.887 174.990 0.092 0.000 1.412 288 C CA 0.711 59.752 59.018 0.038 0.000 1.786 288 C CB -0.032 27.736 27.740 0.047 0.000 1.835 288 C HN 0.725 nan 8.230 nan 0.000 0.533 289 M N -0.840 118.834 119.600 0.123 0.000 2.957 289 M HA -0.246 4.235 4.480 0.002 0.000 0.196 289 M C 1.087 177.438 176.300 0.084 0.000 0.616 289 M CA 2.057 57.428 55.300 0.118 0.000 0.750 289 M CB -2.566 30.117 32.600 0.139 0.000 2.689 289 M HN 0.745 nan 8.290 nan 0.000 0.285 290 H N 0.397 119.487 119.070 0.033 0.000 2.437 290 H HA -0.169 4.389 4.556 0.002 0.000 0.296 290 H C 2.157 177.473 175.328 -0.020 0.000 1.121 290 H CA 3.199 59.257 56.048 0.017 0.000 1.255 290 H CB -0.058 29.711 29.762 0.011 0.000 1.366 290 H HN 0.790 nan 8.280 nan 0.000 0.512 291 C N -1.164 118.075 119.300 -0.100 0.000 2.495 291 C HA 0.219 4.681 4.460 0.002 0.000 0.275 291 C C 2.490 177.345 174.990 -0.225 0.000 1.392 291 C CA 0.044 58.951 59.018 -0.184 0.000 1.766 291 C CB -0.970 26.738 27.740 -0.053 0.000 1.933 291 C HN 0.586 nan 8.230 nan 0.000 0.519 292 I N 2.034 122.477 120.570 -0.211 0.000 2.852 292 I HA -0.021 4.150 4.170 0.002 0.000 0.264 292 I C 2.034 178.005 176.117 -0.244 0.000 1.179 292 I CA 0.749 61.858 61.300 -0.319 0.000 1.480 292 I CB -0.568 37.118 38.000 -0.523 0.000 1.111 292 I HN 0.289 nan 8.210 nan 0.000 0.441 293 N N 1.366 119.995 118.700 -0.118 0.000 2.244 293 N HA -0.184 4.557 4.740 0.002 0.000 0.183 293 N C 1.816 177.300 175.510 -0.043 0.000 1.016 293 N CA 1.166 54.276 53.050 0.100 0.000 0.866 293 N CB -0.190 38.365 38.487 0.113 0.000 0.980 293 N HN 0.210 nan 8.380 nan 0.000 0.430 294 K N 0.151 120.392 120.400 -0.265 0.000 2.305 294 K HA 0.220 4.541 4.320 0.002 0.000 0.199 294 K C 0.157 176.477 176.600 -0.468 0.000 1.047 294 K CA 0.576 56.651 56.287 -0.354 0.000 0.976 294 K CB 0.314 32.501 32.500 -0.522 0.000 0.765 294 K HN 0.076 nan 8.250 nan 0.000 0.474 295 M N 0.426 119.761 119.600 -0.442 0.000 2.067 295 M HA 0.230 4.711 4.480 0.002 0.000 0.214 295 M C -2.268 173.972 176.300 -0.100 0.000 0.891 295 M CA -1.631 53.309 55.300 -0.601 0.000 0.697 295 M CB 1.966 34.124 32.600 -0.737 0.000 1.616 295 M HN -0.182 nan 8.290 nan 0.000 0.354 296 P HA -0.129 nan 4.420 nan 0.000 0.214 296 P C 0.860 178.277 177.300 0.195 0.000 1.163 296 P CA 1.507 64.742 63.100 0.225 0.000 0.883 296 P CB 0.197 32.065 31.700 0.280 0.000 0.788 297 K N -0.591 119.957 120.400 0.248 0.000 2.103 297 K HA -0.077 4.244 4.320 0.002 0.000 0.207 297 K C 1.898 178.577 176.600 0.131 0.000 1.048 297 K CA 1.708 58.098 56.287 0.171 0.000 0.930 297 K CB -0.476 32.106 32.500 0.135 0.000 0.716 297 K HN 0.095 nan 8.250 nan 0.000 0.444 298 A N -0.093 122.830 122.820 0.171 0.000 2.343 298 A HA 0.246 4.567 4.320 0.002 0.000 0.223 298 A C 0.006 177.593 177.584 0.006 0.000 1.214 298 A CA -0.074 52.026 52.037 0.106 0.000 0.900 298 A CB 0.518 19.636 19.000 0.197 0.000 0.942 298 A HN 0.062 nan 8.150 nan 0.000 0.507 299 L N 0.040 121.238 121.223 -0.042 0.000 2.438 299 L HA 0.456 4.797 4.340 0.002 0.000 0.270 299 L C -0.521 176.242 176.870 -0.179 0.000 0.972 299 L CA 0.083 54.850 54.840 -0.122 0.000 0.831 299 L CB 2.210 44.173 42.059 -0.160 0.000 1.273 299 L HN 0.041 nan 8.230 nan 0.000 0.405 300 K N 3.823 124.090 120.400 -0.222 0.000 2.375 300 K HA 0.612 4.933 4.320 0.002 0.000 0.249 300 K C -2.573 173.725 176.600 -0.504 0.000 0.942 300 K CA -1.949 54.163 56.287 -0.291 0.000 0.806 300 K CB 2.301 34.691 32.500 -0.182 0.000 1.227 300 K HN 0.192 nan 8.250 nan 0.000 0.430 301 P HA -0.102 nan 4.420 nan 0.000 0.264 301 P C 0.056 176.784 177.300 -0.954 0.000 1.179 301 P CA 0.143 62.504 63.100 -1.231 0.000 0.763 301 P CB 0.245 31.572 31.700 -0.623 0.000 0.806 302 G N 2.584 110.533 108.800 -1.420 0.000 2.690 302 G HA2 -0.085 3.876 3.960 0.002 0.000 0.239 302 G HA3 -0.085 3.876 3.960 0.002 0.000 0.239 302 G C 0.786 175.564 174.900 -0.204 0.000 1.233 302 G CA -0.288 44.443 45.100 -0.616 0.000 0.847 302 G HN 0.389 nan 8.290 nan 0.000 0.588 303 D N -0.349 119.998 120.400 -0.089 0.000 2.104 303 D HA -0.107 4.534 4.640 0.002 0.000 0.194 303 D C 1.258 177.597 176.300 0.064 0.000 0.994 303 D CA 1.115 55.109 54.000 -0.010 0.000 0.830 303 D CB 0.027 40.824 40.800 -0.006 0.000 0.959 303 D HN 0.665 nan 8.370 nan 0.000 0.452 304 E N 1.164 121.419 120.200 0.092 0.000 2.104 304 E HA 0.152 4.503 4.350 0.002 0.000 0.278 304 E C -0.429 176.325 176.600 0.256 0.000 1.127 304 E CA -0.121 56.358 56.400 0.133 0.000 0.897 304 E CB 0.392 30.125 29.700 0.055 0.000 1.043 304 E HN -0.011 nan 8.360 nan 0.000 0.410 305 R N 2.426 123.116 120.500 0.318 0.000 2.832 305 R HA 0.760 5.101 4.340 0.002 0.000 0.271 305 R C -0.001 176.599 176.300 0.501 0.000 0.996 305 R CA -0.338 56.018 56.100 0.426 0.000 0.977 305 R CB 2.228 32.718 30.300 0.315 0.000 1.168 305 R HN 0.670 nan 8.270 nan 0.000 0.482 306 G N -0.343 108.695 108.800 0.396 0.000 2.565 306 G HA2 0.559 4.520 3.960 0.002 0.000 0.142 306 G HA3 0.559 4.520 3.960 0.002 0.000 0.142 306 G C -1.851 172.927 174.900 -0.203 0.000 1.181 306 G CA 0.111 45.102 45.100 -0.181 0.000 1.066 306 G HN 0.743 nan 8.290 nan 0.000 0.530 307 A N -1.361 121.137 122.820 -0.537 0.000 2.612 307 A HA 0.792 5.113 4.320 0.002 0.000 0.293 307 A C -0.851 176.592 177.584 -0.235 0.000 1.075 307 A CA -0.011 51.872 52.037 -0.257 0.000 0.680 307 A CB 1.254 20.060 19.000 -0.324 0.000 1.279 307 A HN 1.132 nan 8.150 nan 0.000 0.411 308 T N 1.829 116.316 114.554 -0.112 0.000 2.767 308 T HA 0.536 4.887 4.350 0.002 0.000 0.284 308 T C -0.088 174.507 174.700 -0.175 0.000 0.973 308 T CA 0.039 62.072 62.100 -0.112 0.000 0.996 308 T CB 0.318 69.149 68.868 -0.061 0.000 0.927 308 T HN 0.416 nan 8.240 nan 0.000 0.456 309 I N 3.899 124.323 120.570 -0.243 0.000 2.371 309 I HA 0.261 4.432 4.170 0.002 0.000 0.290 309 I C -0.715 175.176 176.117 -0.377 0.000 1.028 309 I CA -0.705 60.352 61.300 -0.405 0.000 1.345 309 I CB 0.835 38.493 38.000 -0.568 0.000 1.407 309 I HN 0.243 nan 8.210 nan 0.000 0.501 310 L N 7.769 128.750 121.223 -0.403 0.000 2.305 310 L HA 0.469 4.810 4.340 0.002 0.000 0.284 310 L C -0.328 176.233 176.870 -0.515 0.000 1.013 310 L CA -0.267 54.352 54.840 -0.369 0.000 0.819 310 L CB 1.425 43.349 42.059 -0.226 0.000 1.227 310 L HN 0.419 nan 8.230 nan 0.000 0.417 311 I N 2.195 122.355 120.570 -0.684 0.000 2.488 311 I HA 0.678 4.849 4.170 0.002 0.000 0.299 311 I C 1.054 176.556 176.117 -1.025 0.000 0.984 311 I CA 0.734 61.546 61.300 -0.813 0.000 1.250 311 I CB 1.615 39.109 38.000 -0.844 0.000 1.389 311 I HN 0.716 nan 8.210 nan 0.000 0.488 312 G N 3.920 112.262 108.800 -0.763 0.000 2.213 312 G HA2 -0.186 3.776 3.960 0.002 0.000 0.236 312 G HA3 -0.186 3.776 3.960 0.002 0.000 0.236 312 G C 0.737 175.425 174.900 -0.354 0.000 0.991 312 G CA -0.132 44.579 45.100 -0.649 0.000 0.629 312 G HN 1.222 nan 8.290 nan 0.000 0.517 313 G N 0.840 109.462 108.800 -0.297 0.000 2.138 313 G HA2 0.489 4.450 3.960 0.002 0.000 0.244 313 G HA3 0.489 4.450 3.960 0.002 0.000 0.244 313 G C 0.182 174.967 174.900 -0.192 0.000 1.166 313 G CA 1.321 46.313 45.100 -0.179 0.000 0.902 313 G HN 1.666 nan 8.290 nan 0.000 0.460 314 K N 0.709 121.035 120.400 -0.124 0.000 2.639 314 K HA 0.652 4.973 4.320 0.002 0.000 0.279 314 K C -0.198 176.362 176.600 -0.066 0.000 0.976 314 K CA -0.639 55.579 56.287 -0.116 0.000 0.861 314 K CB 0.552 32.966 32.500 -0.143 0.000 1.436 314 K HN 0.796 nan 8.250 nan 0.000 0.400 315 A N 1.861 124.646 122.820 -0.059 0.000 2.364 315 A HA 0.354 4.675 4.320 0.002 0.000 0.258 315 A C -1.322 176.223 177.584 -0.065 0.000 1.131 315 A CA -0.785 51.217 52.037 -0.059 0.000 0.800 315 A CB -0.716 18.252 19.000 -0.053 0.000 1.086 315 A HN 0.760 nan 8.150 nan 0.000 0.508 316 P HA -0.156 nan 4.420 nan 0.000 0.211 316 P C 0.296 177.523 177.300 -0.121 0.000 1.181 316 P CA 1.118 64.087 63.100 -0.219 0.000 0.929 316 P CB -0.376 31.033 31.700 -0.485 0.000 0.789 317 F N -0.847 119.135 119.950 0.054 0.000 2.607 317 F HA -0.037 4.492 4.527 0.002 0.000 0.374 317 F C 1.996 177.835 175.800 0.065 0.000 1.104 317 F CA 0.176 58.212 58.000 0.061 0.000 1.296 317 F CB -0.513 38.525 39.000 0.064 0.000 1.085 317 F HN -0.254 nan 8.300 nan 0.000 0.584 318 V N 1.905 121.973 119.914 0.256 0.000 2.672 318 V HA -0.046 4.075 4.120 0.002 0.000 0.242 318 V C 1.285 177.517 176.094 0.230 0.000 1.059 318 V CA 1.068 63.536 62.300 0.280 0.000 1.081 318 V CB -0.244 31.670 31.823 0.152 0.000 0.752 318 V HN 0.705 nan 8.190 nan 0.000 0.472 319 E N 0.651 120.972 120.200 0.201 0.000 2.370 319 E HA 0.456 4.807 4.350 0.002 0.000 0.194 319 E C 0.601 177.378 176.600 0.295 0.000 1.057 319 E CA 0.452 57.004 56.400 0.253 0.000 1.011 319 E CB 0.305 30.215 29.700 0.349 0.000 1.132 319 E HN 0.536 nan 8.360 nan 0.000 0.450 320 G N 0.952 109.864 108.800 0.187 0.000 2.640 320 G HA2 0.058 4.020 3.960 0.002 0.000 0.686 320 G HA3 0.058 4.020 3.960 0.002 0.000 0.686 320 G C -0.446 174.534 174.900 0.132 0.000 1.229 320 G CA -0.717 44.472 45.100 0.148 0.000 0.796 320 G HN 0.285 nan 8.290 nan 0.000 0.654 321 A N 0.233 123.088 122.820 0.059 0.000 2.462 321 A HA 0.706 5.027 4.320 0.002 0.000 0.243 321 A C 0.585 178.228 177.584 0.099 0.000 1.076 321 A CA 0.417 52.474 52.037 0.034 0.000 0.773 321 A CB 0.754 19.746 19.000 -0.014 0.000 1.010 321 A HN 1.966 nan 8.150 nan 0.000 0.493 322 V N 3.354 123.312 119.914 0.074 0.000 2.604 322 V HA 0.364 4.485 4.120 0.002 0.000 0.305 322 V C -0.156 175.986 176.094 0.081 0.000 1.043 322 V CA -0.334 62.045 62.300 0.132 0.000 0.888 322 V CB 1.706 33.605 31.823 0.128 0.000 0.995 322 V HN 0.742 nan 8.190 nan 0.000 0.429 323 I N 3.590 124.231 120.570 0.118 0.000 2.297 323 I HA 0.382 4.553 4.170 0.002 0.000 0.291 323 I C 1.280 177.473 176.117 0.128 0.000 1.033 323 I CA -0.174 61.175 61.300 0.082 0.000 1.253 323 I CB 1.171 39.212 38.000 0.068 0.000 1.396 323 I HN 0.846 nan 8.210 nan 0.000 0.476 324 G N 6.351 115.161 108.800 0.017 0.000 2.349 324 G HA2 -0.069 3.892 3.960 0.002 0.000 0.232 324 G HA3 -0.069 3.892 3.960 0.002 0.000 0.232 324 G C -0.728 174.196 174.900 0.040 0.000 1.240 324 G CA -0.160 44.890 45.100 -0.084 0.000 0.870 324 G HN 0.797 nan 8.290 nan 0.000 0.528 325 W N 1.036 122.296 121.300 -0.066 0.000 2.736 325 W HA 0.621 5.282 4.660 0.002 0.000 0.355 325 W C -0.570 175.917 176.519 -0.052 0.000 1.102 325 W CA -1.641 55.681 57.345 -0.039 0.000 1.164 325 W CB 0.779 30.240 29.460 0.002 0.000 1.422 325 W HN 0.389 nan 8.180 nan 0.000 0.572 326 V N 3.555 123.581 119.914 0.187 0.000 2.458 326 V HA 0.224 4.346 4.120 0.002 0.000 0.287 326 V C 0.788 176.906 176.094 0.039 0.000 1.009 326 V CA 1.138 63.468 62.300 0.050 0.000 1.091 326 V CB -0.166 31.701 31.823 0.073 0.000 0.960 326 V HN 0.922 nan 8.190 nan 0.000 0.476 327 A N 5.206 127.979 122.820 -0.078 0.000 1.969 327 A HA 0.442 4.763 4.320 0.002 0.000 0.205 327 A C 0.576 178.163 177.584 0.004 0.000 1.364 327 A CA 0.329 52.381 52.037 0.025 0.000 0.756 327 A CB 0.511 19.500 19.000 -0.017 0.000 0.988 327 A HN 0.611 nan 8.150 nan 0.000 0.490 328 V N 0.765 120.628 119.914 -0.085 0.000 2.380 328 V HA 0.281 4.402 4.120 0.002 0.000 0.286 328 V C -2.171 173.887 176.094 -0.060 0.000 1.015 328 V CA -1.078 61.178 62.300 -0.074 0.000 0.834 328 V CB 1.419 33.175 31.823 -0.110 0.000 1.009 328 V HN 0.157 nan 8.190 nan 0.000 0.428 329 P HA -0.139 nan 4.420 nan 0.000 0.216 329 P C -0.041 177.318 177.300 0.099 0.000 1.157 329 P CA 1.593 64.712 63.100 0.032 0.000 0.880 329 P CB 0.202 31.930 31.700 0.047 0.000 0.791 330 F N -1.102 118.811 119.950 -0.062 0.000 2.585 330 F HA 0.525 5.053 4.527 0.002 0.000 0.319 330 F C -1.348 174.422 175.800 -0.050 0.000 1.165 330 F CA -1.126 56.841 58.000 -0.055 0.000 0.949 330 F CB 1.507 40.483 39.000 -0.040 0.000 1.218 330 F HN -0.373 nan 8.300 nan 0.000 0.453 331 V N 6.120 125.658 119.914 -0.626 0.000 2.735 331 V HA 0.471 4.592 4.120 0.002 0.000 0.310 331 V C -0.706 174.930 176.094 -0.764 0.000 1.061 331 V CA -0.425 61.580 62.300 -0.491 0.000 0.913 331 V CB 1.904 33.573 31.823 -0.257 0.000 1.005 331 V HN 0.841 nan 8.190 nan 0.000 0.428 332 E N 3.405 123.351 120.200 -0.423 0.000 2.338 332 E HA 0.408 4.759 4.350 0.002 0.000 0.272 332 E C -1.095 175.403 176.600 -0.170 0.000 1.029 332 E CA -0.366 55.878 56.400 -0.261 0.000 0.872 332 E CB 1.537 31.240 29.700 0.006 0.000 1.015 332 E HN 0.602 nan 8.360 nan 0.000 0.417 333 V N 5.656 125.490 119.914 -0.133 0.000 2.259 333 V HA 0.254 4.375 4.120 0.002 0.000 0.267 333 V C -0.317 175.889 176.094 0.185 0.000 1.051 333 V CA -0.286 61.971 62.300 -0.071 0.000 0.830 333 V CB 0.729 32.315 31.823 -0.396 0.000 1.080 333 V HN 0.602 nan 8.190 nan 0.000 0.467 334 E N 3.204 123.574 120.200 0.283 0.000 2.260 334 E HA 0.258 4.609 4.350 0.002 0.000 0.266 334 E C -0.490 175.952 176.600 -0.262 0.000 0.887 334 E CA -0.806 55.653 56.400 0.099 0.000 0.777 334 E CB 2.451 32.170 29.700 0.031 0.000 1.205 334 E HN 0.616 nan 8.360 nan 0.000 0.414 335 K N 4.479 124.558 120.400 -0.534 0.000 2.511 335 K HA 0.016 4.337 4.320 0.002 0.000 0.280 335 K C -1.429 174.910 176.600 -0.436 0.000 1.008 335 K CA -0.430 55.350 56.287 -0.844 0.000 1.050 335 K CB 0.544 32.788 32.500 -0.428 0.000 0.889 335 K HN 0.166 nan 8.250 nan 0.000 0.484 336 P HA -0.012 nan 4.420 nan 0.000 0.253 336 P C -1.020 176.021 177.300 -0.432 0.000 1.260 336 P CA 0.050 62.865 63.100 -0.476 0.000 0.800 336 P CB -0.162 31.421 31.700 -0.196 0.000 1.162 337 Y N -0.935 119.357 120.300 -0.013 0.000 3.892 337 Y HA -0.195 4.356 4.550 0.002 0.000 0.231 337 Y C 1.075 176.966 175.900 -0.016 0.000 1.266 337 Y CA 0.049 58.136 58.100 -0.020 0.000 1.856 337 Y CB -3.165 35.287 38.460 -0.013 0.000 1.578 337 Y HN 0.056 nan 8.280 nan 0.000 0.669 338 D N 1.005 121.438 120.400 0.055 0.000 2.144 338 D HA -0.180 4.461 4.640 0.002 0.000 0.199 338 D C 1.932 178.253 176.300 0.035 0.000 0.984 338 D CA 1.598 55.620 54.000 0.036 0.000 0.834 338 D CB -0.023 40.779 40.800 0.004 0.000 0.955 338 D HN 0.779 nan 8.370 nan 0.000 0.465 339 E N 0.402 120.619 120.200 0.029 0.000 2.051 339 E HA -0.143 4.208 4.350 0.002 0.000 0.192 339 E C 2.225 178.831 176.600 0.011 0.000 0.991 339 E CA 0.648 57.052 56.400 0.007 0.000 0.799 339 E CB 0.052 29.748 29.700 -0.007 0.000 0.748 339 E HN 0.079 nan 8.360 nan 0.000 0.449 340 I N 1.139 121.733 120.570 0.040 0.000 2.163 340 I HA -0.286 3.885 4.170 0.002 0.000 0.243 340 I C 2.208 178.327 176.117 0.003 0.000 1.085 340 I CA 1.570 62.900 61.300 0.049 0.000 1.347 340 I CB -0.795 37.238 38.000 0.055 0.000 1.044 340 I HN 0.173 nan 8.210 nan 0.000 0.408 341 K N 0.652 121.080 120.400 0.047 0.000 2.057 341 K HA -0.165 4.156 4.320 0.002 0.000 0.206 341 K C 2.007 178.587 176.600 -0.034 0.000 1.050 341 K CA 1.139 57.469 56.287 0.072 0.000 0.935 341 K CB -0.150 32.457 32.500 0.178 0.000 0.715 341 K HN 0.328 nan 8.250 nan 0.000 0.439 342 E N 0.768 120.951 120.200 -0.028 0.000 2.097 342 E HA -0.221 4.130 4.350 0.002 0.000 0.196 342 E C 2.012 178.529 176.600 -0.138 0.000 1.000 342 E CA 1.270 57.633 56.400 -0.061 0.000 0.804 342 E CB -0.193 29.482 29.700 -0.042 0.000 0.740 342 E HN 0.284 nan 8.360 nan 0.000 0.454 343 I N 0.683 121.164 120.570 -0.148 0.000 2.113 343 I HA -0.313 3.859 4.170 0.002 0.000 0.238 343 I C 2.358 178.231 176.117 -0.407 0.000 1.070 343 I CA 1.085 62.274 61.300 -0.185 0.000 1.332 343 I CB -0.270 37.722 38.000 -0.013 0.000 1.044 343 I HN 0.074 nan 8.210 nan 0.000 0.402 344 L N 0.302 121.121 121.223 -0.673 0.000 2.012 344 L HA -0.235 4.106 4.340 0.002 0.000 0.210 344 L C 2.542 178.511 176.870 -1.501 0.000 1.073 344 L CA 1.667 55.650 54.840 -1.428 0.000 0.748 344 L CB -0.706 40.389 42.059 -1.607 0.000 0.891 344 L HN 0.224 nan 8.230 nan 0.000 0.431 345 E N 0.002 119.768 120.200 -0.724 0.000 2.058 345 E HA -0.277 4.074 4.350 0.002 0.000 0.194 345 E C 2.326 178.808 176.600 -0.196 0.000 0.997 345 E CA 1.278 57.522 56.400 -0.261 0.000 0.801 345 E CB -0.314 29.371 29.700 -0.024 0.000 0.746 345 E HN 0.529 nan 8.360 nan 0.000 0.450 346 A N 1.088 123.780 122.820 -0.213 0.000 1.908 346 A HA -0.203 4.118 4.320 0.002 0.000 0.218 346 A C 2.191 179.731 177.584 -0.073 0.000 1.181 346 A CA 1.251 53.215 52.037 -0.122 0.000 0.627 346 A CB -0.623 18.285 19.000 -0.154 0.000 0.818 346 A HN 0.163 nan 8.150 nan 0.000 0.445 347 I N -1.682 118.747 120.570 -0.236 0.000 2.202 347 I HA -0.261 3.910 4.170 0.002 0.000 0.242 347 I C 2.486 178.586 176.117 -0.029 0.000 1.091 347 I CA 1.091 62.322 61.300 -0.115 0.000 1.368 347 I CB -0.311 37.461 38.000 -0.379 0.000 1.058 347 I HN 0.521 nan 8.210 nan 0.000 0.410 348 W N 1.001 122.187 121.300 -0.190 0.000 2.418 348 W HA -0.102 4.559 4.660 0.002 0.000 0.292 348 W C 2.288 178.775 176.519 -0.053 0.000 1.213 348 W CA 0.333 57.516 57.345 -0.270 0.000 1.283 348 W CB -1.399 27.747 29.460 -0.523 0.000 1.119 348 W HN 0.201 nan 8.180 nan 0.000 0.542 349 D N -0.384 120.141 120.400 0.209 0.000 2.133 349 D HA -0.223 4.418 4.640 0.002 0.000 0.192 349 D C 1.740 178.173 176.300 0.221 0.000 1.001 349 D CA 1.796 55.906 54.000 0.183 0.000 0.844 349 D CB -0.999 39.885 40.800 0.140 0.000 0.944 349 D HN 0.203 nan 8.370 nan 0.000 0.447 350 W N 0.347 121.684 121.300 0.062 0.000 2.379 350 W HA -0.155 4.506 4.660 0.002 0.000 0.307 350 W C 2.149 178.764 176.519 0.160 0.000 1.200 350 W CA 0.733 58.130 57.345 0.087 0.000 1.297 350 W CB -0.907 28.594 29.460 0.069 0.000 1.140 350 W HN 0.083 nan 8.180 nan 0.000 0.507 351 W N 1.726 122.889 121.300 -0.228 0.000 2.425 351 W HA -0.140 4.522 4.660 0.002 0.000 0.277 351 W C 1.840 178.226 176.519 -0.223 0.000 1.231 351 W CA 2.136 59.254 57.345 -0.378 0.000 1.248 351 W CB -0.804 28.494 29.460 -0.270 0.000 1.117 351 W HN -0.036 nan 8.180 nan 0.000 0.568 352 D N -0.348 119.975 120.400 -0.129 0.000 2.234 352 D HA -0.184 4.457 4.640 0.002 0.000 0.205 352 D C 1.868 178.098 176.300 -0.117 0.000 0.962 352 D CA 1.499 55.399 54.000 -0.167 0.000 0.855 352 D CB -0.003 40.801 40.800 0.006 0.000 0.951 352 D HN 0.260 nan 8.370 nan 0.000 0.500 353 E N -0.128 120.029 120.200 -0.071 0.000 2.102 353 E HA -0.028 4.323 4.350 0.002 0.000 0.190 353 E C 1.411 177.964 176.600 -0.078 0.000 0.971 353 E CA 0.989 57.368 56.400 -0.035 0.000 0.821 353 E CB 0.128 29.855 29.700 0.044 0.000 0.777 353 E HN 0.047 nan 8.360 nan 0.000 0.460 354 E N -0.229 119.870 120.200 -0.169 0.000 2.489 354 E HA 0.211 4.562 4.350 0.002 0.000 0.204 354 E C 0.203 176.700 176.600 -0.173 0.000 1.006 354 E CA 0.398 56.695 56.400 -0.172 0.000 0.936 354 E CB 0.844 30.379 29.700 -0.274 0.000 1.002 354 E HN 0.184 nan 8.360 nan 0.000 0.488 355 G N 1.341 110.020 108.800 -0.202 0.000 2.415 355 G HA2 0.229 4.190 3.960 0.002 0.000 0.269 355 G HA3 0.229 4.190 3.960 0.002 0.000 0.269 355 G C -0.072 174.768 174.900 -0.099 0.000 1.209 355 G CA -0.372 44.646 45.100 -0.138 0.000 0.835 355 G HN -0.107 nan 8.290 nan 0.000 0.534 356 K N 0.677 121.060 120.400 -0.027 0.000 2.202 356 K HA 0.143 4.465 4.320 0.002 0.000 0.264 356 K C -0.009 176.594 176.600 0.006 0.000 1.010 356 K CA -0.508 55.784 56.287 0.008 0.000 0.940 356 K CB 1.069 33.586 32.500 0.028 0.000 0.983 356 K HN 0.428 nan 8.250 nan 0.000 0.475 357 F N 3.239 123.123 119.950 -0.111 0.000 2.604 357 F HA -0.146 4.382 4.527 0.002 0.000 0.393 357 F C 0.262 175.964 175.800 -0.163 0.000 1.043 357 F CA 0.633 58.556 58.000 -0.128 0.000 1.227 357 F CB -0.065 38.872 39.000 -0.104 0.000 1.016 357 F HN 0.564 nan 8.300 nan 0.000 0.556 358 R N 3.793 123.812 120.500 -0.801 0.000 2.873 358 R HA -0.206 4.135 4.340 0.002 0.000 0.281 358 R C -0.825 175.203 176.300 -0.453 0.000 0.933 358 R CA 0.918 56.426 56.100 -0.986 0.000 0.712 358 R CB -1.341 28.252 30.300 -1.179 0.000 1.780 358 R HN 0.792 nan 8.270 nan 0.000 0.488 359 E N 1.926 122.064 120.200 -0.102 0.000 2.334 359 E HA 0.161 4.512 4.350 0.002 0.000 0.280 359 E C -0.573 176.301 176.600 0.456 0.000 0.899 359 E CA -0.887 55.592 56.400 0.132 0.000 0.813 359 E CB 1.005 30.775 29.700 0.118 0.000 1.318 359 E HN 0.122 nan 8.360 nan 0.000 0.399 360 R N 2.556 123.243 120.500 0.313 0.000 2.694 360 R HA 0.073 4.415 4.340 0.002 0.000 0.268 360 R C 1.388 177.581 176.300 -0.179 0.000 1.061 360 R CA -0.122 56.056 56.100 0.129 0.000 1.133 360 R CB 0.232 30.540 30.300 0.013 0.000 1.020 360 R HN 0.674 nan 8.270 nan 0.000 0.475 361 I N 2.267 122.489 120.570 -0.579 0.000 2.194 361 I HA -0.231 3.940 4.170 0.002 0.000 0.246 361 I C 2.006 177.866 176.117 -0.429 0.000 1.093 361 I CA 2.322 63.213 61.300 -0.682 0.000 1.355 361 I CB -0.706 36.911 38.000 -0.637 0.000 1.046 361 I HN 0.837 nan 8.210 nan 0.000 0.413 362 G N -0.517 108.011 108.800 -0.455 0.000 2.442 362 G HA2 -0.272 3.689 3.960 0.002 0.000 0.219 362 G HA3 -0.272 3.689 3.960 0.002 0.000 0.219 362 G C 1.535 176.025 174.900 -0.684 0.000 1.141 362 G CA 1.016 45.809 45.100 -0.511 0.000 0.763 362 G HN 0.557 nan 8.290 nan 0.000 0.554 363 E N -0.414 119.478 120.200 -0.514 0.000 2.106 363 E HA -0.045 4.307 4.350 0.002 0.000 0.192 363 E C 2.359 178.934 176.600 -0.041 0.000 0.984 363 E CA 0.588 56.804 56.400 -0.306 0.000 0.806 363 E CB -0.132 29.501 29.700 -0.111 0.000 0.750 363 E HN 0.362 nan 8.360 nan 0.000 0.458 364 L N 1.173 122.362 121.223 -0.057 0.000 2.027 364 L HA -0.119 4.222 4.340 0.002 0.000 0.206 364 L C 2.031 178.980 176.870 0.132 0.000 1.074 364 L CA 1.426 56.266 54.840 0.001 0.000 0.745 364 L CB -0.250 41.735 42.059 -0.123 0.000 0.898 364 L HN 0.077 nan 8.230 nan 0.000 0.433 365 I N -1.593 119.059 120.570 0.137 0.000 2.118 365 I HA -0.356 3.815 4.170 0.002 0.000 0.241 365 I C 2.230 178.573 176.117 0.377 0.000 1.070 365 I CA 1.673 63.154 61.300 0.300 0.000 1.327 365 I CB -0.747 37.338 38.000 0.142 0.000 1.034 365 I HN 0.373 nan 8.210 nan 0.000 0.405 366 W N 1.206 122.587 121.300 0.135 0.000 2.318 366 W HA -0.212 4.449 4.660 0.002 0.000 0.313 366 W C 2.887 179.441 176.519 0.057 0.000 1.221 366 W CA 1.421 58.792 57.345 0.044 0.000 1.266 366 W CB -1.192 28.274 29.460 0.011 0.000 1.150 366 W HN 0.180 nan 8.180 nan 0.000 0.496 367 R N 0.517 121.202 120.500 0.308 0.000 2.081 367 R HA -0.142 4.199 4.340 0.002 0.000 0.235 367 R C 2.011 178.413 176.300 0.170 0.000 1.131 367 R CA 1.567 57.786 56.100 0.197 0.000 0.960 367 R CB -0.134 30.256 30.300 0.150 0.000 0.856 367 R HN -0.187 nan 8.270 nan 0.000 0.436 368 K N -0.563 119.977 120.400 0.234 0.000 2.323 368 K HA 0.226 4.547 4.320 0.002 0.000 0.197 368 K C 0.411 177.118 176.600 0.179 0.000 1.043 368 K CA 0.899 57.337 56.287 0.251 0.000 0.997 368 K CB 0.664 33.464 32.500 0.500 0.000 0.807 368 K HN 0.420 nan 8.250 nan 0.000 0.497 369 G N 1.070 109.991 108.800 0.201 0.000 2.650 369 G HA2 -0.180 3.782 3.960 0.002 0.000 0.686 369 G HA3 -0.180 3.782 3.960 0.002 0.000 0.686 369 G C 0.418 175.429 174.900 0.185 0.000 1.205 369 G CA -0.379 44.804 45.100 0.137 0.000 0.781 369 G HN -0.108 nan 8.290 nan 0.000 0.648 370 M N 0.577 120.282 119.600 0.175 0.000 2.319 370 M HA -0.002 4.479 4.480 0.002 0.000 0.265 370 M C 2.563 178.959 176.300 0.159 0.000 1.068 370 M CA 1.379 56.825 55.300 0.244 0.000 1.118 370 M CB -0.739 32.005 32.600 0.239 0.000 1.395 370 M HN 0.757 nan 8.290 nan 0.000 0.435 371 R N 0.758 121.297 120.500 0.064 0.000 2.083 371 R HA -0.218 4.123 4.340 0.002 0.000 0.237 371 R C 1.934 178.196 176.300 -0.062 0.000 1.137 371 R CA 2.095 58.192 56.100 -0.006 0.000 0.951 371 R CB -0.260 30.024 30.300 -0.027 0.000 0.851 371 R HN 0.433 nan 8.270 nan 0.000 0.434 372 E N -0.687 119.473 120.200 -0.066 0.000 2.106 372 E HA -0.206 4.145 4.350 0.002 0.000 0.192 372 E C 1.755 178.111 176.600 -0.407 0.000 0.984 372 E CA 1.125 57.412 56.400 -0.189 0.000 0.806 372 E CB -0.213 29.435 29.700 -0.088 0.000 0.750 372 E HN 0.372 nan 8.360 nan 0.000 0.458 373 F N 1.037 120.738 119.950 -0.416 0.000 2.146 373 F HA -0.110 4.418 4.527 0.002 0.000 0.298 373 F C 1.708 177.310 175.800 -0.330 0.000 1.096 373 F CA 1.313 59.019 58.000 -0.491 0.000 1.275 373 F CB -0.169 38.756 39.000 -0.125 0.000 1.008 373 F HN -0.005 nan 8.300 nan 0.000 0.480 374 L N 0.095 121.139 121.223 -0.300 0.000 2.109 374 L HA -0.167 4.174 4.340 0.002 0.000 0.207 374 L C 2.448 179.132 176.870 -0.310 0.000 1.086 374 L CA 1.467 56.110 54.840 -0.328 0.000 0.760 374 L CB -0.837 41.151 42.059 -0.120 0.000 0.910 374 L HN 0.089 nan 8.230 nan 0.000 0.437 375 K N 0.681 120.921 120.400 -0.268 0.000 2.034 375 K HA -0.196 4.125 4.320 0.002 0.000 0.214 375 K C 1.858 178.275 176.600 -0.304 0.000 1.051 375 K CA 1.993 58.133 56.287 -0.246 0.000 0.931 375 K CB -0.638 31.727 32.500 -0.226 0.000 0.715 375 K HN 0.025 nan 8.250 nan 0.000 0.446 376 V N 1.951 121.593 119.914 -0.453 0.000 2.255 376 V HA -0.246 3.876 4.120 0.002 0.000 0.247 376 V C 2.251 178.136 176.094 -0.348 0.000 1.051 376 V CA 2.216 64.252 62.300 -0.439 0.000 1.018 376 V CB -0.630 30.803 31.823 -0.650 0.000 0.641 376 V HN 0.582 nan 8.190 nan 0.000 0.445 377 I N -1.370 118.930 120.570 -0.451 0.000 3.111 377 I HA 0.297 4.468 4.170 0.002 0.000 0.272 377 I C 1.480 177.447 176.117 -0.250 0.000 1.268 377 I CA 1.000 62.083 61.300 -0.361 0.000 1.467 377 I CB -0.734 36.984 38.000 -0.471 0.000 1.087 377 I HN 0.449 nan 8.210 nan 0.000 0.467 378 G N 2.084 110.743 108.800 -0.235 0.000 2.160 378 G HA2 -0.203 3.758 3.960 0.002 0.000 0.244 378 G HA3 -0.203 3.758 3.960 0.002 0.000 0.244 378 G C -0.125 174.695 174.900 -0.133 0.000 1.022 378 G CA -0.299 44.707 45.100 -0.156 0.000 0.741 378 G HN 0.379 nan 8.290 nan 0.000 0.508 379 R N 0.484 120.887 120.500 -0.162 0.000 2.532 379 R HA 0.512 4.853 4.340 0.002 0.000 0.295 379 R C 0.428 176.674 176.300 -0.089 0.000 0.968 379 R CA -0.798 55.233 56.100 -0.116 0.000 0.916 379 R CB 0.882 31.105 30.300 -0.129 0.000 1.124 379 R HN 0.412 nan 8.270 nan 0.000 0.463 380 E N 1.026 121.194 120.200 -0.054 0.000 2.392 380 E HA 0.238 4.590 4.350 0.002 0.000 0.259 380 E C -0.137 176.452 176.600 -0.018 0.000 1.108 380 E CA -0.318 56.061 56.400 -0.034 0.000 0.916 380 E CB 0.848 30.535 29.700 -0.021 0.000 0.989 380 E HN 0.583 nan 8.360 nan 0.000 0.432 381 A N 1.893 124.710 122.820 -0.006 0.000 2.425 381 A HA 0.103 4.424 4.320 0.002 0.000 0.249 381 A C 0.039 177.632 177.584 0.014 0.000 1.084 381 A CA -0.040 52.006 52.037 0.015 0.000 0.781 381 A CB 0.344 19.352 19.000 0.013 0.000 1.019 381 A HN 0.506 nan 8.150 nan 0.000 0.490 382 D N 1.666 122.082 120.400 0.026 0.000 2.780 382 D HA 0.195 4.836 4.640 0.002 0.000 0.242 382 D C 0.903 177.217 176.300 0.023 0.000 1.135 382 D CA -0.443 53.569 54.000 0.020 0.000 0.859 382 D CB 2.200 43.012 40.800 0.021 0.000 1.530 382 D HN 0.258 nan 8.370 nan 0.000 0.493 383 V N 5.106 125.028 119.914 0.012 0.000 2.453 383 V HA -0.242 3.879 4.120 0.002 0.000 0.252 383 V C 2.081 178.184 176.094 0.014 0.000 1.068 383 V CA 1.954 64.260 62.300 0.009 0.000 1.070 383 V CB -0.262 31.561 31.823 0.000 0.000 0.664 383 V HN 0.529 nan 8.190 nan 0.000 0.461 384 R N -0.760 119.750 120.500 0.017 0.000 2.193 384 R HA -0.046 4.296 4.340 0.002 0.000 0.229 384 R C 2.214 178.539 176.300 0.042 0.000 1.110 384 R CA 1.733 57.845 56.100 0.019 0.000 0.988 384 R CB -0.359 29.948 30.300 0.013 0.000 0.871 384 R HN 0.519 nan 8.270 nan 0.000 0.458 385 M N 0.380 120.018 119.600 0.063 0.000 2.358 385 M HA -0.053 4.428 4.480 0.002 0.000 0.264 385 M C 0.545 176.909 176.300 0.107 0.000 1.064 385 M CA 0.821 56.191 55.300 0.116 0.000 1.093 385 M CB 0.060 32.742 32.600 0.137 0.000 1.401 385 M HN -0.019 nan 8.290 nan 0.000 0.440 386 V N -3.359 116.584 119.914 0.048 0.000 3.040 386 V HA 0.370 4.491 4.120 0.002 0.000 0.312 386 V C 0.266 176.360 176.094 -0.001 0.000 1.115 386 V CA -1.113 61.192 62.300 0.009 0.000 0.998 386 V CB 2.090 33.905 31.823 -0.014 0.000 1.042 386 V HN 0.082 nan 8.190 nan 0.000 0.433 387 K N 1.050 121.439 120.400 -0.019 0.000 2.444 387 K HA 0.657 4.978 4.320 0.002 0.000 0.193 387 K C 0.209 176.793 176.600 -0.026 0.000 1.024 387 K CA 0.843 57.118 56.287 -0.020 0.000 1.077 387 K CB 0.247 32.731 32.500 -0.027 0.000 0.833 387 K HN 1.381 nan 8.250 nan 0.000 0.517 388 A N 1.019 123.821 122.820 -0.030 0.000 2.598 388 A HA 0.247 4.569 4.320 0.002 0.000 0.302 388 A C -2.897 174.665 177.584 -0.037 0.000 0.955 388 A CA -1.279 50.738 52.037 -0.032 0.000 0.734 388 A CB -0.027 18.951 19.000 -0.036 0.000 1.192 388 A HN 0.041 nan 8.150 nan 0.000 0.391 389 P HA 0.282 nan 4.420 nan 0.000 0.266 389 P C 0.100 177.373 177.300 -0.044 0.000 1.193 389 P CA 0.048 63.127 63.100 -0.036 0.000 0.770 389 P CB 0.329 32.011 31.700 -0.031 0.000 0.836 390 R N 1.728 122.200 120.500 -0.047 0.000 2.697 390 R HA 0.016 4.358 4.340 0.002 0.000 0.265 390 R C 0.391 176.659 176.300 -0.053 0.000 1.009 390 R CA -0.012 56.058 56.100 -0.050 0.000 1.099 390 R CB -0.307 29.968 30.300 -0.043 0.000 0.965 390 R HN 0.391 nan 8.270 nan 0.000 0.428 391 N N 0.869 119.539 118.700 -0.050 0.000 2.320 391 N HA 0.001 4.742 4.740 0.002 0.000 0.237 391 N C -1.470 174.003 175.510 -0.061 0.000 1.129 391 N CA -0.653 52.366 53.050 -0.052 0.000 0.854 391 N CB -0.193 38.268 38.487 -0.042 0.000 1.083 391 N HN 0.828 nan 8.380 nan 0.000 0.504 392 N N -2.104 116.543 118.700 -0.088 0.000 2.484 392 N HA 0.415 5.157 4.740 0.002 0.000 0.269 392 N C -2.919 172.402 175.510 -0.315 0.000 1.237 392 N CA -1.294 51.646 53.050 -0.183 0.000 0.838 392 N CB 1.672 40.162 38.487 0.004 0.000 1.593 392 N HN -0.239 nan 8.380 nan 0.000 0.485 393 P HA 0.206 nan 4.420 nan 0.000 0.253 393 P C -0.860 176.174 177.300 -0.443 0.000 1.459 393 P CA 0.093 62.897 63.100 -0.494 0.000 0.908 393 P CB -0.451 30.951 31.700 -0.497 0.000 1.470 394 F N 0.410 120.323 119.950 -0.062 0.000 2.871 394 F HA 0.317 4.846 4.527 0.002 0.000 0.317 394 F C 1.106 176.793 175.800 -0.189 0.000 1.193 394 F CA -0.691 57.241 58.000 -0.114 0.000 1.311 394 F CB -0.394 38.536 39.000 -0.117 0.000 1.380 394 F HN -0.240 nan 8.300 nan 0.000 0.557 395 M N 0.489 120.072 119.600 -0.029 0.000 2.217 395 M HA 0.242 4.723 4.480 0.002 0.000 0.354 395 M C -0.400 175.750 176.300 -0.250 0.000 1.225 395 M CA -0.166 55.045 55.300 -0.148 0.000 1.137 395 M CB 0.636 33.083 32.600 -0.254 0.000 1.576 395 M HN 0.079 nan 8.290 nan 0.000 0.461 396 F N 2.300 122.168 119.950 -0.136 0.000 2.443 396 F HA 0.335 4.863 4.527 0.002 0.000 0.353 396 F C -0.347 175.260 175.800 -0.323 0.000 1.101 396 F CA 0.278 58.217 58.000 -0.101 0.000 1.226 396 F CB 0.317 39.282 39.000 -0.058 0.000 1.140 396 F HN 0.301 nan 8.300 nan 0.000 0.557 397 F N 1.651 121.691 119.950 0.150 0.000 2.508 397 F HA 0.365 4.894 4.527 0.002 0.000 0.325 397 F C 0.177 176.010 175.800 0.055 0.000 1.090 397 F CA -1.114 56.934 58.000 0.082 0.000 0.945 397 F CB 1.140 40.163 39.000 0.038 0.000 1.156 397 F HN 0.326 nan 8.300 nan 0.000 0.463 398 E N 2.426 122.732 120.200 0.176 0.000 2.354 398 E HA 0.127 4.478 4.350 0.002 0.000 0.269 398 E C 0.750 177.362 176.600 0.022 0.000 1.036 398 E CA -0.211 56.223 56.400 0.058 0.000 0.876 398 E CB 0.902 30.622 29.700 0.035 0.000 1.009 398 E HN 0.616 nan 8.360 nan 0.000 0.416 399 K N 1.507 121.817 120.400 -0.150 0.000 2.090 399 K HA -0.277 4.045 4.320 0.002 0.000 0.218 399 K C 1.140 177.764 176.600 0.039 0.000 1.055 399 K CA 2.603 58.687 56.287 -0.339 0.000 0.941 399 K CB -0.205 31.933 32.500 -0.603 0.000 0.722 399 K HN 0.577 nan 8.250 nan 0.000 0.458 400 D N -0.361 120.093 120.400 0.090 0.000 2.363 400 D HA -0.073 4.568 4.640 0.002 0.000 0.226 400 D C 0.930 177.313 176.300 0.138 0.000 1.020 400 D CA 0.525 54.620 54.000 0.159 0.000 0.892 400 D CB 0.103 40.974 40.800 0.119 0.000 0.900 400 D HN 0.326 nan 8.370 nan 0.000 0.531 401 E N -0.026 120.256 120.200 0.137 0.000 2.447 401 E HA 0.124 4.475 4.350 0.002 0.000 0.195 401 E C 0.336 177.005 176.600 0.115 0.000 1.028 401 E CA -0.068 56.418 56.400 0.143 0.000 0.876 401 E CB 0.403 30.235 29.700 0.221 0.000 0.885 401 E HN 0.407 nan 8.360 nan 0.000 0.500 402 L N 1.764 123.067 121.223 0.133 0.000 2.395 402 L HA 0.206 4.547 4.340 0.002 0.000 0.269 402 L C 0.294 177.228 176.870 0.106 0.000 1.133 402 L CA -0.473 54.428 54.840 0.100 0.000 0.812 402 L CB 0.624 42.783 42.059 0.168 0.000 1.125 402 L HN -0.205 nan 8.230 nan 0.000 0.452 403 K N 2.675 123.107 120.400 0.052 0.000 2.412 403 K HA 0.184 4.505 4.320 0.002 0.000 0.281 403 K C -2.218 174.423 176.600 0.068 0.000 1.027 403 K CA -1.452 54.863 56.287 0.047 0.000 0.989 403 K CB 0.029 32.537 32.500 0.014 0.000 0.935 403 K HN 0.279 nan 8.250 nan 0.000 0.475 404 P HA -0.037 nan 4.420 nan 0.000 0.265 404 P C -0.807 176.505 177.300 0.020 0.000 1.193 404 P CA 0.002 63.116 63.100 0.023 0.000 0.765 404 P CB 0.885 32.580 31.700 -0.009 0.000 0.823 405 S N 0.909 116.624 115.700 0.024 0.000 2.656 405 S HA 0.666 5.138 4.470 0.002 0.000 0.273 405 S C 0.990 175.613 174.600 0.038 0.000 1.168 405 S CA -0.210 58.015 58.200 0.041 0.000 0.817 405 S CB 1.139 64.384 63.200 0.075 0.000 1.146 405 S HN 0.278 nan 8.310 nan 0.000 0.475 406 A N 0.610 123.458 122.820 0.047 0.000 1.892 406 A HA -0.075 4.246 4.320 0.002 0.000 0.218 406 A C 1.872 179.496 177.584 0.067 0.000 1.188 406 A CA 2.141 54.200 52.037 0.038 0.000 0.631 406 A CB -1.675 17.351 19.000 0.043 0.000 0.822 406 A HN 1.042 nan 8.150 nan 0.000 0.447 407 Y N 1.463 121.765 120.300 0.002 0.000 2.165 407 Y HA -0.259 4.292 4.550 0.002 0.000 0.286 407 Y C 3.029 178.951 175.900 0.038 0.000 1.155 407 Y CA 2.664 60.778 58.100 0.023 0.000 1.164 407 Y CB -0.361 38.120 38.460 0.036 0.000 0.978 407 Y HN 0.518 nan 8.280 nan 0.000 0.513 408 T N -2.532 112.158 114.554 0.227 0.000 2.821 408 T HA -0.150 4.202 4.350 0.002 0.000 0.267 408 T C 1.617 176.244 174.700 -0.121 0.000 1.046 408 T CA 1.379 63.555 62.100 0.127 0.000 1.139 408 T CB -0.296 68.625 68.868 0.089 0.000 0.871 408 T HN 0.277 nan 8.240 nan 0.000 0.454 409 E N 1.105 121.230 120.200 -0.125 0.000 2.150 409 E HA -0.091 4.260 4.350 0.002 0.000 0.193 409 E C 2.206 178.729 176.600 -0.128 0.000 0.985 409 E CA 1.163 57.467 56.400 -0.160 0.000 0.814 409 E CB -0.331 29.302 29.700 -0.112 0.000 0.752 409 E HN 0.590 nan 8.360 nan 0.000 0.466 410 E N 0.917 121.041 120.200 -0.126 0.000 2.077 410 E HA -0.093 4.258 4.350 0.002 0.000 0.193 410 E C 2.151 178.671 176.600 -0.133 0.000 0.989 410 E CA 0.661 56.965 56.400 -0.160 0.000 0.800 410 E CB -0.261 29.274 29.700 -0.275 0.000 0.746 410 E HN 0.190 nan 8.360 nan 0.000 0.452 411 L N -0.105 121.062 121.223 -0.094 0.000 2.056 411 L HA -0.158 4.184 4.340 0.002 0.000 0.207 411 L C 2.428 179.353 176.870 0.093 0.000 1.078 411 L CA 1.397 56.268 54.840 0.052 0.000 0.749 411 L CB -0.258 41.964 42.059 0.272 0.000 0.901 411 L HN 0.045 nan 8.230 nan 0.000 0.433 412 K N -0.301 120.094 120.400 -0.008 0.000 2.057 412 K HA -0.175 4.146 4.320 0.002 0.000 0.206 412 K C 2.241 178.822 176.600 -0.032 0.000 1.050 412 K CA 0.906 57.156 56.287 -0.062 0.000 0.935 412 K CB -0.065 32.259 32.500 -0.293 0.000 0.715 412 K HN -0.039 nan 8.250 nan 0.000 0.439 413 K N 1.394 121.760 120.400 -0.057 0.000 2.063 413 K HA -0.144 4.177 4.320 0.002 0.000 0.208 413 K C 1.602 178.191 176.600 -0.019 0.000 1.048 413 K CA 1.612 57.873 56.287 -0.044 0.000 0.928 413 K CB 0.020 32.484 32.500 -0.059 0.000 0.713 413 K HN 0.097 nan 8.250 nan 0.000 0.442 414 R N -1.032 119.462 120.500 -0.010 0.000 2.310 414 R HA 0.062 4.403 4.340 0.002 0.000 0.202 414 R C 0.872 177.192 176.300 0.033 0.000 0.933 414 R CA 0.542 56.645 56.100 0.005 0.000 1.054 414 R CB 0.098 30.395 30.300 -0.004 0.000 0.985 414 R HN 0.413 nan 8.270 nan 0.000 0.489 415 G N 1.554 110.386 108.800 0.054 0.000 2.198 415 G HA2 -0.290 3.671 3.960 0.002 0.000 0.260 415 G HA3 -0.290 3.671 3.960 0.002 0.000 0.260 415 G C 0.432 175.402 174.900 0.115 0.000 1.025 415 G CA 0.237 45.389 45.100 0.087 0.000 0.769 415 G HN 0.294 nan 8.290 nan 0.000 0.507 416 M N -0.479 119.200 119.600 0.132 0.000 2.631 416 M HA 0.283 4.765 4.480 0.002 0.000 0.241 416 M C 0.972 177.418 176.300 0.244 0.000 1.255 416 M CA -0.119 55.269 55.300 0.147 0.000 0.983 416 M CB 0.144 32.811 32.600 0.111 0.000 1.580 416 M HN 0.435 nan 8.290 nan 0.000 0.464 417 W N 0.000 121.322 121.300 0.037 0.000 2.388 417 W HA 0.000 4.661 4.660 0.002 0.000 0.303 417 W CA 0.000 57.374 57.345 0.048 0.000 1.226 417 W CB 0.000 29.483 29.460 0.039 0.000 1.126 417 W HN 0.000 nan 8.180 nan 0.000 0.535