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 2x7g_1_A DATA FIRST_RESID 81 DATA SEQUENCE PVKIGDLFNG RYHVIRKLGW GHFSTVWLCW DMQGKRFVAM KVVKSAQHYT DATA SEQUENCE ETALDEIKLL KCVRESDPSD PNKDMVVQLI DDFKISGMNG IHVCMVFEVL DATA SEQUENCE GHHLLKWIIK SNYQGLPVRC VKSIIRQVLQ GLDYLHSKCK IIHTDIKPEN DATA SEQUENCE ILMCVDDAYV RRMAAEXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XLLVNPLDPR DATA SEQUENCE NADKIRVKIA DLGNACWVHK HFTEDIQTRQ YRSIEVLIGA GYSTPADIWS DATA SEQUENCE TACMAFELAT GDYLFEPHSG EDYSRDEDHI AHIIELLGSI PRHFALSGKY DATA SEQUENCE SREFFNRRGE LRHITKLKPW SLFDVLVEKY GWPHEDAAQF TDFLIPMLEM DATA SEQUENCE VPEKRASAGE CLRHPWLNS 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 81 P HA 0.000 nan 4.420 nan 0.000 0.216 81 P C 0.000 177.342 177.300 0.070 0.000 1.155 81 P CA 0.000 63.155 63.100 0.092 0.000 0.800 81 P CB 0.000 31.736 31.700 0.060 0.000 0.726 82 V N 0.369 120.295 119.914 0.021 0.000 2.876 82 V HA 0.695 4.814 4.120 -0.001 0.000 0.312 82 V C -0.596 175.387 176.094 -0.185 0.000 1.085 82 V CA -0.459 61.769 62.300 -0.120 0.000 0.945 82 V CB 2.660 34.090 31.823 -0.654 0.000 1.017 82 V HN 0.229 nan 8.190 nan 0.000 0.428 83 K N 2.248 122.533 120.400 -0.191 0.000 2.480 83 K HA 0.693 5.013 4.320 -0.001 0.000 0.258 83 K C -1.149 175.379 176.600 -0.120 0.000 0.990 83 K CA -0.783 55.447 56.287 -0.095 0.000 0.857 83 K CB 2.438 34.934 32.500 -0.007 0.000 1.384 83 K HN 0.535 nan 8.250 nan 0.000 0.446 84 I N 1.869 122.445 120.570 0.009 0.000 2.452 84 I HA 0.375 4.545 4.170 -0.001 0.000 0.287 84 I C 1.512 177.636 176.117 0.012 0.000 1.079 84 I CA 1.290 62.618 61.300 0.047 0.000 1.387 84 I CB 0.448 38.517 38.000 0.116 0.000 1.404 84 I HN 0.994 nan 8.210 nan 0.000 0.522 85 G N 3.533 112.324 108.800 -0.015 0.000 2.213 85 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.236 85 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.236 85 G C 0.220 175.170 174.900 0.084 0.000 0.991 85 G CA -0.325 44.791 45.100 0.027 0.000 0.629 85 G HN 0.530 nan 8.290 nan 0.000 0.517 86 D N -0.019 120.366 120.400 -0.027 0.000 2.390 86 D HA 0.390 5.030 4.640 -0.001 0.000 0.236 86 D C 0.326 176.556 176.300 -0.118 0.000 1.189 86 D CA 0.286 54.183 54.000 -0.172 0.000 0.887 86 D CB 1.188 41.748 40.800 -0.400 0.000 1.198 86 D HN 0.354 nan 8.370 nan 0.000 0.444 87 L N 2.248 123.297 121.223 -0.290 0.000 2.325 87 L HA 0.418 4.758 4.340 -0.001 0.000 0.281 87 L C -1.480 175.152 176.870 -0.395 0.000 1.004 87 L CA -0.440 54.288 54.840 -0.187 0.000 0.823 87 L CB 0.681 42.651 42.059 -0.147 0.000 1.236 87 L HN 0.115 nan 8.230 nan 0.000 0.415 88 F N 3.909 123.864 119.950 0.008 0.000 2.458 88 F HA 0.379 4.906 4.527 -0.001 0.000 0.330 88 F C 1.277 176.892 175.800 -0.309 0.000 1.082 88 F CA -0.473 57.489 58.000 -0.063 0.000 0.995 88 F CB 1.270 40.347 39.000 0.128 0.000 1.170 88 F HN 0.694 nan 8.300 nan 0.000 0.478 89 N N 1.651 120.203 118.700 -0.246 0.000 2.693 89 N HA -0.214 4.525 4.740 -0.001 0.000 0.249 89 N C 0.878 176.195 175.510 -0.321 0.000 1.119 89 N CA 1.249 54.043 53.050 -0.428 0.000 0.717 89 N CB -0.984 36.992 38.487 -0.853 0.000 1.071 89 N HN 1.162 nan 8.380 nan 0.000 0.555 90 G N -0.641 108.015 108.800 -0.239 0.000 2.168 90 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.257 90 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.257 90 G C 0.698 175.429 174.900 -0.281 0.000 0.997 90 G CA 1.280 46.248 45.100 -0.220 0.000 0.708 90 G HN 0.958 nan 8.290 nan 0.000 0.520 91 R N -2.582 117.684 120.500 -0.391 0.000 2.570 91 R HA 0.155 4.494 4.340 -0.001 0.000 0.203 91 R C -0.064 175.938 176.300 -0.496 0.000 0.968 91 R CA -0.281 55.509 56.100 -0.516 0.000 1.514 91 R CB 0.287 30.154 30.300 -0.722 0.000 1.719 91 R HN 0.355 nan 8.270 nan 0.000 0.503 92 Y N 2.557 122.857 120.300 0.001 0.000 2.504 92 Y HA 0.357 4.906 4.550 -0.001 0.000 0.339 92 Y C -0.292 175.738 175.900 0.218 0.000 0.974 92 Y CA -1.248 56.920 58.100 0.113 0.000 1.232 92 Y CB 0.661 39.219 38.460 0.163 0.000 1.108 92 Y HN 0.081 nan 8.280 nan 0.000 0.509 93 H N 3.053 122.259 119.070 0.228 0.000 2.864 93 H HA 0.271 4.826 4.556 -0.001 0.000 0.281 93 H C -0.721 174.760 175.328 0.255 0.000 1.093 93 H CA -0.799 55.366 56.048 0.196 0.000 1.453 93 H CB 0.275 30.170 29.762 0.223 0.000 1.462 93 H HN 0.421 nan 8.280 nan 0.000 0.480 94 V N 8.055 128.061 119.914 0.153 0.000 2.470 94 V HA -0.033 4.086 4.120 -0.001 0.000 0.276 94 V C 1.201 177.297 176.094 0.003 0.000 1.040 94 V CA -0.014 62.357 62.300 0.118 0.000 1.008 94 V CB 0.526 32.383 31.823 0.056 0.000 0.990 94 V HN 0.764 nan 8.190 nan 0.000 0.477 95 I N 3.448 124.089 120.570 0.118 0.000 3.039 95 I HA 0.314 4.484 4.170 -0.001 0.000 0.270 95 I C 0.959 177.155 176.117 0.131 0.000 1.150 95 I CA 0.792 62.141 61.300 0.082 0.000 1.448 95 I CB -0.078 38.013 38.000 0.151 0.000 1.197 95 I HN 0.617 nan 8.210 nan 0.000 0.450 96 R N 0.256 120.887 120.500 0.218 0.000 2.709 96 R HA 0.280 4.619 4.340 -0.001 0.000 0.270 96 R C -1.061 175.330 176.300 0.152 0.000 1.038 96 R CA -0.686 55.518 56.100 0.174 0.000 0.872 96 R CB 1.879 32.194 30.300 0.025 0.000 1.259 96 R HN -0.136 nan 8.270 nan 0.000 0.473 97 K N 2.240 122.546 120.400 -0.157 0.000 2.350 97 K HA 0.172 4.492 4.320 -0.001 0.000 0.279 97 K C 0.607 176.929 176.600 -0.464 0.000 1.027 97 K CA 0.043 55.935 56.287 -0.659 0.000 0.969 97 K CB 0.814 32.763 32.500 -0.918 0.000 0.954 97 K HN 0.424 nan 8.250 nan 0.000 0.474 98 L N 1.395 122.330 121.223 -0.479 0.000 2.354 98 L HA 0.148 4.488 4.340 -0.001 0.000 0.212 98 L C 1.104 177.643 176.870 -0.551 0.000 1.091 98 L CA 0.321 54.926 54.840 -0.391 0.000 0.828 98 L CB 0.185 42.087 42.059 -0.262 0.000 0.973 98 L HN 0.971 nan 8.230 nan 0.000 0.461 99 G N -1.672 106.652 108.800 -0.794 0.000 2.350 99 G HA2 0.027 3.986 3.960 -0.001 0.000 0.282 99 G HA3 0.027 3.986 3.960 -0.001 0.000 0.282 99 G C -2.208 172.123 174.900 -0.948 0.000 1.314 99 G CA -0.872 43.526 45.100 -1.170 0.000 0.915 99 G HN -0.023 nan 8.290 nan 0.000 0.499 100 W N 0.794 121.963 121.300 -0.219 0.000 2.587 100 W HA 0.622 5.282 4.660 -0.000 0.000 0.324 100 W C 0.580 176.967 176.519 -0.220 0.000 1.040 100 W CA -0.517 56.701 57.345 -0.211 0.000 1.222 100 W CB 1.576 30.918 29.460 -0.198 0.000 1.381 100 W HN 0.968 nan 8.180 nan 0.000 0.483 101 G N 0.940 109.748 108.800 0.013 0.000 2.504 101 G HA2 0.095 4.055 3.960 -0.001 0.000 0.257 101 G HA3 0.095 4.055 3.960 -0.001 0.000 0.257 101 G C 0.159 174.906 174.900 -0.255 0.000 1.451 101 G CA 0.015 45.066 45.100 -0.082 0.000 1.059 101 G HN 0.620 nan 8.290 nan 0.000 0.550 102 H N -1.436 117.418 119.070 -0.361 0.000 2.465 102 H HA 0.188 4.743 4.556 -0.001 0.000 0.289 102 H C 0.842 175.648 175.328 -0.871 0.000 1.022 102 H CA 1.000 56.614 56.048 -0.724 0.000 1.340 102 H CB 0.161 29.250 29.762 -1.123 0.000 1.437 102 H HN 0.297 nan 8.280 nan 0.000 0.539 103 F N -0.161 119.755 119.950 -0.057 0.000 2.791 103 F HA 0.391 4.918 4.527 -0.001 0.000 0.316 103 F C 0.321 176.047 175.800 -0.123 0.000 1.134 103 F CA -0.359 57.476 58.000 -0.276 0.000 1.222 103 F CB 0.487 39.202 39.000 -0.475 0.000 1.034 103 F HN 0.037 nan 8.300 nan 0.000 0.516 104 S N -1.510 114.232 115.700 0.069 0.000 2.661 104 S HA 0.782 5.252 4.470 -0.001 0.000 0.268 104 S C -0.842 173.799 174.600 0.068 0.000 1.162 104 S CA -0.619 57.636 58.200 0.091 0.000 0.817 104 S CB 2.282 65.542 63.200 0.099 0.000 1.141 104 S HN -0.141 nan 8.310 nan 0.000 0.477 105 T N 1.053 115.639 114.554 0.053 0.000 2.921 105 T HA 0.638 4.987 4.350 -0.001 0.000 0.297 105 T C -1.201 173.420 174.700 -0.133 0.000 1.013 105 T CA -0.492 61.569 62.100 -0.064 0.000 0.990 105 T CB 1.509 70.376 68.868 -0.002 0.000 1.023 105 T HN 0.716 nan 8.240 nan 0.000 0.447 106 V N 3.081 122.800 119.914 -0.324 0.000 2.435 106 V HA 0.583 4.703 4.120 -0.001 0.000 0.290 106 V C -1.117 174.758 176.094 -0.365 0.000 1.030 106 V CA -0.839 61.340 62.300 -0.201 0.000 0.881 106 V CB 1.346 33.080 31.823 -0.147 0.000 0.983 106 V HN 0.864 nan 8.190 nan 0.000 0.445 107 W N 4.054 125.323 121.300 -0.053 0.000 2.656 107 W HA 0.637 5.296 4.660 -0.001 0.000 0.327 107 W C -0.502 176.027 176.519 0.016 0.000 1.041 107 W CA -0.727 56.602 57.345 -0.027 0.000 1.229 107 W CB 1.738 31.202 29.460 0.008 0.000 1.397 107 W HN 0.391 nan 8.180 nan 0.000 0.479 108 L N 4.795 126.157 121.223 0.231 0.000 2.369 108 L HA 0.431 4.771 4.340 -0.001 0.000 0.279 108 L C -0.434 176.624 176.870 0.314 0.000 1.108 108 L CA 0.361 55.329 54.840 0.214 0.000 0.852 108 L CB -0.399 41.724 42.059 0.106 0.000 1.169 108 L HN 0.497 nan 8.230 nan 0.000 0.452 109 C N 4.209 123.720 119.300 0.353 0.000 2.667 109 C HA 0.427 4.887 4.460 -0.001 0.000 0.323 109 C C -0.611 174.674 174.990 0.493 0.000 1.214 109 C CA -1.210 58.040 59.018 0.387 0.000 1.721 109 C CB 1.673 29.621 27.740 0.347 0.000 2.275 109 C HN 0.891 nan 8.230 nan 0.000 0.491 110 W N 2.585 124.013 121.300 0.214 0.000 2.349 110 W HA 0.336 4.995 4.660 -0.001 0.000 0.309 110 W C -0.860 175.730 176.519 0.119 0.000 1.083 110 W CA 0.176 57.529 57.345 0.015 0.000 1.224 110 W CB 0.987 30.381 29.460 -0.111 0.000 1.256 110 W HN 0.749 nan 8.180 nan 0.000 0.461 111 D N 5.790 125.851 120.400 -0.565 0.000 2.339 111 D HA 0.058 4.697 4.640 -0.001 0.000 0.241 111 D C 1.330 177.166 176.300 -0.774 0.000 1.183 111 D CA 0.013 53.754 54.000 -0.432 0.000 0.859 111 D CB 1.045 41.725 40.800 -0.200 0.000 1.067 111 D HN 0.295 nan 8.370 nan 0.000 0.484 112 M N 2.337 121.681 119.600 -0.427 0.000 2.254 112 M HA -0.112 4.367 4.480 -0.001 0.000 0.265 112 M C 1.792 177.960 176.300 -0.220 0.000 1.066 112 M CA 1.106 56.265 55.300 -0.236 0.000 1.123 112 M CB -0.594 31.940 32.600 -0.110 0.000 1.388 112 M HN 0.584 nan 8.290 nan 0.000 0.425 113 Q N 0.209 119.855 119.800 -0.256 0.000 2.033 113 Q HA -0.058 4.282 4.340 -0.001 0.000 0.196 113 Q C 2.009 177.904 176.000 -0.175 0.000 0.970 113 Q CA 1.571 57.260 55.803 -0.189 0.000 0.828 113 Q CB -0.066 28.554 28.738 -0.197 0.000 0.895 113 Q HN 0.561 nan 8.270 nan 0.000 0.440 114 G N 0.023 108.690 108.800 -0.221 0.000 2.712 114 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.212 114 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.212 114 G C 0.028 174.782 174.900 -0.242 0.000 1.142 114 G CA 0.116 45.105 45.100 -0.185 0.000 0.789 114 G HN 0.367 nan 8.290 nan 0.000 0.535 115 K N -0.805 119.355 120.400 -0.401 0.000 3.150 115 K HA -0.213 4.107 4.320 -0.001 0.000 0.267 115 K C -0.019 176.257 176.600 -0.541 0.000 1.028 115 K CA 0.861 56.905 56.287 -0.406 0.000 0.753 115 K CB -0.956 31.526 32.500 -0.029 0.000 1.288 115 K HN 0.748 nan 8.250 nan 0.000 0.473 116 R N -1.787 118.094 120.500 -1.031 0.000 2.716 116 R HA 0.555 4.894 4.340 -0.001 0.000 0.271 116 R C -0.976 174.947 176.300 -0.628 0.000 1.028 116 R CA -1.002 54.738 56.100 -0.600 0.000 0.883 116 R CB 0.299 30.535 30.300 -0.106 0.000 1.250 116 R HN -0.105 nan 8.270 nan 0.000 0.465 117 F N 0.819 120.818 119.950 0.081 0.000 2.418 117 F HA 0.533 5.059 4.527 -0.001 0.000 0.341 117 F C 0.772 176.629 175.800 0.096 0.000 1.120 117 F CA 0.149 58.276 58.000 0.211 0.000 1.232 117 F CB 1.505 40.681 39.000 0.292 0.000 1.175 117 F HN 0.476 nan 8.300 nan 0.000 0.569 118 V N -0.470 119.629 119.914 0.308 0.000 3.102 118 V HA 0.952 5.072 4.120 -0.001 0.000 0.312 118 V C -0.908 175.299 176.094 0.189 0.000 1.135 118 V CA -1.429 60.982 62.300 0.184 0.000 1.022 118 V CB 1.407 33.267 31.823 0.061 0.000 1.056 118 V HN 0.926 nan 8.190 nan 0.000 0.436 119 A N 3.477 126.391 122.820 0.156 0.000 2.287 119 A HA 0.822 5.142 4.320 -0.001 0.000 0.317 119 A C -0.463 177.218 177.584 0.162 0.000 1.220 119 A CA -0.535 51.597 52.037 0.158 0.000 0.835 119 A CB 1.093 20.176 19.000 0.139 0.000 1.180 119 A HN 1.295 nan 8.150 nan 0.000 0.500 120 M N 3.915 123.604 119.600 0.148 0.000 2.044 120 M HA 0.346 4.826 4.480 -0.001 0.000 0.333 120 M C -0.383 176.010 176.300 0.154 0.000 1.004 120 M CA -0.407 54.948 55.300 0.092 0.000 0.954 120 M CB 0.581 33.206 32.600 0.042 0.000 1.468 120 M HN 0.674 nan 8.290 nan 0.000 0.414 121 K N 4.600 125.093 120.400 0.154 0.000 2.312 121 K HA 0.410 4.730 4.320 -0.001 0.000 0.287 121 K C -1.645 174.983 176.600 0.047 0.000 1.062 121 K CA -0.399 55.969 56.287 0.135 0.000 0.934 121 K CB 0.834 33.462 32.500 0.213 0.000 1.027 121 K HN 0.616 nan 8.250 nan 0.000 0.478 122 V N 5.847 125.803 119.914 0.071 0.000 2.357 122 V HA 0.195 4.315 4.120 -0.001 0.000 0.284 122 V C -0.164 175.962 176.094 0.054 0.000 1.018 122 V CA -0.933 61.363 62.300 -0.007 0.000 0.841 122 V CB 1.457 33.259 31.823 -0.036 0.000 0.991 122 V HN 0.566 nan 8.190 nan 0.000 0.437 123 V N 5.176 125.139 119.914 0.082 0.000 2.834 123 V HA 0.284 4.404 4.120 -0.001 0.000 0.301 123 V C 0.695 176.967 176.094 0.298 0.000 1.066 123 V CA -0.805 61.593 62.300 0.162 0.000 1.052 123 V CB 1.244 33.156 31.823 0.149 0.000 1.021 123 V HN 0.793 nan 8.190 nan 0.000 0.480 124 K N 1.542 122.130 120.400 0.312 0.000 2.230 124 K HA 0.142 4.462 4.320 -0.001 0.000 0.253 124 K C 1.173 178.017 176.600 0.407 0.000 1.008 124 K CA -0.118 56.429 56.287 0.434 0.000 0.910 124 K CB 0.261 32.996 32.500 0.392 0.000 0.994 124 K HN 0.629 nan 8.250 nan 0.000 0.495 125 S N 0.533 116.387 115.700 0.257 0.000 2.436 125 S HA -0.017 4.453 4.470 -0.001 0.000 0.228 125 S C 0.606 175.217 174.600 0.017 0.000 1.014 125 S CA 0.361 58.525 58.200 -0.061 0.000 0.950 125 S CB 0.032 63.113 63.200 -0.199 0.000 0.784 125 S HN 0.709 nan 8.310 nan 0.000 0.504 126 A N 1.747 124.621 122.820 0.089 0.000 2.520 126 A HA 0.045 4.364 4.320 -0.001 0.000 0.235 126 A C 1.362 178.873 177.584 -0.122 0.000 1.065 126 A CA -0.060 51.933 52.037 -0.074 0.000 0.764 126 A CB 0.025 18.877 19.000 -0.248 0.000 1.002 126 A HN 0.461 nan 8.150 nan 0.000 0.502 127 Q N 0.568 120.298 119.800 -0.115 0.000 2.062 127 Q HA -0.286 4.054 4.340 -0.001 0.000 0.209 127 Q C 1.721 177.662 176.000 -0.097 0.000 0.996 127 Q CA 2.389 58.143 55.803 -0.082 0.000 0.859 127 Q CB -0.362 28.341 28.738 -0.059 0.000 0.920 127 Q HN 1.001 nan 8.270 nan 0.000 0.415 128 H N -0.726 118.184 119.070 -0.266 0.000 2.352 128 H HA -0.177 4.379 4.556 -0.001 0.000 0.299 128 H C 1.779 177.012 175.328 -0.158 0.000 1.097 128 H CA 2.041 57.940 56.048 -0.247 0.000 1.311 128 H CB -0.077 29.487 29.762 -0.330 0.000 1.377 128 H HN 0.384 nan 8.280 nan 0.000 0.504 129 Y N 0.550 120.859 120.300 0.015 0.000 2.242 129 Y HA -0.124 4.426 4.550 -0.001 0.000 0.291 129 Y C 2.993 178.858 175.900 -0.058 0.000 1.137 129 Y CA 1.228 59.297 58.100 -0.051 0.000 1.181 129 Y CB -1.081 37.396 38.460 0.028 0.000 0.989 129 Y HN 0.149 nan 8.280 nan 0.000 0.527 130 T N -0.150 114.457 114.554 0.088 0.000 2.708 130 T HA -0.148 4.201 4.350 -0.001 0.000 0.266 130 T C 1.809 176.490 174.700 -0.032 0.000 1.037 130 T CA 1.424 63.541 62.100 0.028 0.000 1.146 130 T CB -0.125 68.748 68.868 0.008 0.000 0.865 130 T HN 0.232 nan 8.240 nan 0.000 0.435 131 E N 0.892 121.036 120.200 -0.094 0.000 2.097 131 E HA -0.121 4.229 4.350 -0.001 0.000 0.196 131 E C 2.452 178.952 176.600 -0.166 0.000 1.000 131 E CA 1.418 57.735 56.400 -0.138 0.000 0.804 131 E CB -0.627 28.939 29.700 -0.223 0.000 0.740 131 E HN 0.477 nan 8.360 nan 0.000 0.454 132 T N 1.010 115.443 114.554 -0.201 0.000 2.777 132 T HA -0.090 4.259 4.350 -0.001 0.000 0.266 132 T C 1.936 176.565 174.700 -0.118 0.000 1.040 132 T CA 1.442 63.418 62.100 -0.207 0.000 1.141 132 T CB -0.241 68.519 68.868 -0.180 0.000 0.868 132 T HN 0.281 nan 8.240 nan 0.000 0.444 133 A N 1.607 124.400 122.820 -0.046 0.000 1.865 133 A HA -0.041 4.279 4.320 -0.001 0.000 0.217 133 A C 2.319 179.898 177.584 -0.007 0.000 1.191 133 A CA 1.355 53.389 52.037 -0.004 0.000 0.623 133 A CB -0.991 18.023 19.000 0.025 0.000 0.826 133 A HN 0.472 nan 8.150 nan 0.000 0.444 134 L N -0.438 120.778 121.223 -0.011 0.000 2.013 134 L HA -0.242 4.097 4.340 -0.001 0.000 0.212 134 L C 2.209 179.099 176.870 0.033 0.000 1.073 134 L CA 1.718 56.567 54.840 0.015 0.000 0.753 134 L CB -0.845 41.224 42.059 0.017 0.000 0.890 134 L HN 0.340 nan 8.230 nan 0.000 0.432 135 D N -0.342 120.048 120.400 -0.016 0.000 2.144 135 D HA -0.214 4.426 4.640 -0.001 0.000 0.199 135 D C 2.063 178.362 176.300 -0.003 0.000 0.984 135 D CA 1.155 55.153 54.000 -0.004 0.000 0.834 135 D CB -0.030 40.592 40.800 -0.297 0.000 0.955 135 D HN 0.421 nan 8.370 nan 0.000 0.465 136 E N 0.241 120.412 120.200 -0.049 0.000 2.106 136 E HA -0.146 4.204 4.350 -0.001 0.000 0.192 136 E C 2.121 178.750 176.600 0.049 0.000 0.984 136 E CA 0.481 56.871 56.400 -0.016 0.000 0.806 136 E CB 0.147 29.843 29.700 -0.005 0.000 0.750 136 E HN 0.080 nan 8.360 nan 0.000 0.458 137 I N 1.574 122.178 120.570 0.057 0.000 2.163 137 I HA -0.284 3.886 4.170 -0.001 0.000 0.243 137 I C 2.197 178.383 176.117 0.115 0.000 1.085 137 I CA 1.536 62.879 61.300 0.071 0.000 1.347 137 I CB -1.001 37.031 38.000 0.053 0.000 1.044 137 I HN 0.136 nan 8.210 nan 0.000 0.408 138 K N 0.558 121.054 120.400 0.160 0.000 2.057 138 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 138 K C 2.244 179.030 176.600 0.309 0.000 1.049 138 K CA 1.044 57.481 56.287 0.250 0.000 0.931 138 K CB -0.264 32.442 32.500 0.343 0.000 0.714 138 K HN 0.220 nan 8.250 nan 0.000 0.440 139 L N 0.954 122.313 121.223 0.226 0.000 2.012 139 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 139 L C 2.306 179.238 176.870 0.104 0.000 1.073 139 L CA 1.262 56.143 54.840 0.068 0.000 0.748 139 L CB -0.394 41.572 42.059 -0.156 0.000 0.891 139 L HN 0.155 nan 8.230 nan 0.000 0.431 140 L N -0.735 120.552 121.223 0.106 0.000 2.191 140 L HA -0.211 4.128 4.340 -0.001 0.000 0.212 140 L C 2.491 179.444 176.870 0.139 0.000 1.103 140 L CA 1.166 56.082 54.840 0.127 0.000 0.769 140 L CB -0.410 41.731 42.059 0.138 0.000 0.908 140 L HN 0.199 nan 8.230 nan 0.000 0.438 141 K N -0.882 119.604 120.400 0.144 0.000 2.097 141 K HA -0.113 4.206 4.320 -0.001 0.000 0.205 141 K C 2.217 178.919 176.600 0.170 0.000 1.050 141 K CA 1.323 57.695 56.287 0.141 0.000 0.938 141 K CB -0.272 32.306 32.500 0.131 0.000 0.718 141 K HN 0.323 nan 8.250 nan 0.000 0.442 142 C N 0.352 119.784 119.300 0.221 0.000 2.429 142 C HA -0.078 4.382 4.460 -0.001 0.000 0.277 142 C C 2.609 177.722 174.990 0.205 0.000 1.262 142 C CA 0.373 59.537 59.018 0.244 0.000 1.733 142 C CB -0.562 27.416 27.740 0.397 0.000 2.010 142 C HN 0.247 nan 8.230 nan 0.000 0.483 143 V N 0.852 120.887 119.914 0.201 0.000 2.287 143 V HA -0.257 3.863 4.120 -0.001 0.000 0.248 143 V C 2.663 178.951 176.094 0.323 0.000 1.053 143 V CA 2.297 64.760 62.300 0.272 0.000 1.027 143 V CB -0.721 31.247 31.823 0.242 0.000 0.646 143 V HN 0.510 nan 8.190 nan 0.000 0.447 144 R N -0.112 120.517 120.500 0.216 0.000 2.091 144 R HA -0.211 4.129 4.340 -0.001 0.000 0.238 144 R C 2.096 178.500 176.300 0.174 0.000 1.136 144 R CA 2.103 58.304 56.100 0.169 0.000 0.959 144 R CB -0.099 30.275 30.300 0.124 0.000 0.856 144 R HN 0.624 nan 8.270 nan 0.000 0.437 145 E N -1.044 119.260 120.200 0.172 0.000 2.452 145 E HA 0.049 4.399 4.350 -0.001 0.000 0.197 145 E C 1.680 178.371 176.600 0.152 0.000 1.022 145 E CA 0.326 56.812 56.400 0.143 0.000 0.890 145 E CB 0.618 30.389 29.700 0.119 0.000 0.918 145 E HN 0.229 nan 8.360 nan 0.000 0.496 146 S N 0.874 116.683 115.700 0.183 0.000 2.355 146 S HA -0.105 4.365 4.470 -0.001 0.000 0.222 146 S C 0.741 175.425 174.600 0.141 0.000 1.031 146 S CA 1.123 59.392 58.200 0.116 0.000 0.993 146 S CB 0.084 63.276 63.200 -0.014 0.000 0.859 146 S HN 0.177 nan 8.310 nan 0.000 0.453 147 D N -0.452 120.108 120.400 0.267 0.000 2.411 147 D HA 0.317 4.957 4.640 -0.001 0.000 0.239 147 D C -2.555 173.888 176.300 0.237 0.000 1.307 147 D CA -1.784 52.363 54.000 0.244 0.000 0.930 147 D CB 1.074 42.025 40.800 0.252 0.000 1.395 147 D HN -0.160 nan 8.370 nan 0.000 0.536 148 P HA -0.063 nan 4.420 nan 0.000 0.222 148 P C 0.870 178.202 177.300 0.053 0.000 1.142 148 P CA 0.826 63.980 63.100 0.090 0.000 0.788 148 P CB 0.400 32.145 31.700 0.075 0.000 0.767 149 S N -1.769 113.971 115.700 0.067 0.000 2.593 149 S HA -0.009 4.461 4.470 -0.001 0.000 0.217 149 S C 0.709 175.333 174.600 0.039 0.000 0.966 149 S CA 0.049 58.277 58.200 0.047 0.000 0.914 149 S CB -0.474 62.758 63.200 0.053 0.000 0.776 149 S HN 0.166 nan 8.310 nan 0.000 0.523 150 D N 2.429 122.858 120.400 0.048 0.000 2.339 150 D HA 0.170 4.809 4.640 -0.001 0.000 0.241 150 D C -1.622 174.638 176.300 -0.066 0.000 1.183 150 D CA -2.178 51.846 54.000 0.039 0.000 0.859 150 D CB 1.518 42.419 40.800 0.168 0.000 1.067 150 D HN 0.030 nan 8.370 nan 0.000 0.484 151 P HA -0.115 nan 4.420 nan 0.000 0.220 151 P C 0.778 178.022 177.300 -0.094 0.000 1.148 151 P CA 0.537 63.603 63.100 -0.057 0.000 0.803 151 P CB 0.432 32.120 31.700 -0.020 0.000 0.782 152 N N 1.013 119.664 118.700 -0.080 0.000 2.430 152 N HA -0.156 4.583 4.740 -0.001 0.000 0.186 152 N C 1.641 177.000 175.510 -0.253 0.000 1.032 152 N CA 1.095 54.095 53.050 -0.083 0.000 0.893 152 N CB -0.599 37.909 38.487 0.036 0.000 0.957 152 N HN 0.478 nan 8.380 nan 0.000 0.442 153 K N 0.597 120.668 120.400 -0.549 0.000 2.209 153 K HA -0.094 4.226 4.320 -0.001 0.000 0.204 153 K C 0.548 176.976 176.600 -0.287 0.000 1.048 153 K CA 1.313 57.131 56.287 -0.781 0.000 0.940 153 K CB 0.003 31.959 32.500 -0.907 0.000 0.729 153 K HN -0.081 nan 8.250 nan 0.000 0.451 154 D N 0.717 121.013 120.400 -0.174 0.000 2.309 154 D HA -0.109 4.530 4.640 -0.001 0.000 0.212 154 D C 1.141 177.414 176.300 -0.045 0.000 0.968 154 D CA 0.958 54.911 54.000 -0.078 0.000 0.882 154 D CB 0.007 40.776 40.800 -0.052 0.000 0.918 154 D HN 0.307 nan 8.370 nan 0.000 0.503 155 M N -0.088 119.482 119.600 -0.050 0.000 2.561 155 M HA 0.084 4.564 4.480 -0.001 0.000 0.238 155 M C -0.064 176.240 176.300 0.008 0.000 1.131 155 M CA -0.181 55.111 55.300 -0.014 0.000 1.046 155 M CB 0.386 32.983 32.600 -0.006 0.000 1.532 155 M HN -0.329 nan 8.290 nan 0.000 0.497 156 V N -0.101 119.819 119.914 0.011 0.000 2.495 156 V HA 0.369 4.489 4.120 -0.001 0.000 0.298 156 V C 0.119 176.250 176.094 0.061 0.000 1.031 156 V CA -1.363 60.971 62.300 0.056 0.000 0.871 156 V CB 2.193 34.082 31.823 0.110 0.000 0.988 156 V HN -0.158 nan 8.190 nan 0.000 0.432 157 V N 5.197 125.151 119.914 0.066 0.000 2.617 157 V HA 0.041 4.160 4.120 -0.001 0.000 0.304 157 V C 0.279 176.480 176.094 0.179 0.000 1.040 157 V CA 0.179 62.532 62.300 0.089 0.000 1.149 157 V CB 0.628 32.447 31.823 -0.007 0.000 0.914 157 V HN 0.814 nan 8.190 nan 0.000 0.487 158 Q N 3.518 123.447 119.800 0.215 0.000 2.293 158 Q HA 0.387 4.726 4.340 -0.001 0.000 0.261 158 Q C -0.494 175.651 176.000 0.241 0.000 0.960 158 Q CA -1.116 54.809 55.803 0.203 0.000 0.882 158 Q CB 2.054 30.862 28.738 0.116 0.000 1.275 158 Q HN 0.599 nan 8.270 nan 0.000 0.445 159 L N 3.864 125.169 121.223 0.137 0.000 2.500 159 L HA 0.031 4.370 4.340 -0.001 0.000 0.272 159 L C 0.783 177.595 176.870 -0.096 0.000 1.149 159 L CA 0.853 55.619 54.840 -0.123 0.000 0.897 159 L CB -0.071 41.942 42.059 -0.077 0.000 1.178 159 L HN 0.718 nan 8.230 nan 0.000 0.473 160 I N 2.429 122.900 120.570 -0.164 0.000 2.584 160 I HA 0.088 4.258 4.170 -0.001 0.000 0.255 160 I C 0.096 176.192 176.117 -0.035 0.000 1.145 160 I CA 0.570 61.834 61.300 -0.059 0.000 1.462 160 I CB 0.051 38.029 38.000 -0.037 0.000 1.102 160 I HN 0.663 nan 8.210 nan 0.000 0.433 161 D N -0.173 120.174 120.400 -0.089 0.000 2.720 161 D HA 0.163 4.803 4.640 -0.001 0.000 0.239 161 D C -2.044 174.250 176.300 -0.010 0.000 1.218 161 D CA -0.561 53.452 54.000 0.020 0.000 0.748 161 D CB 1.577 42.474 40.800 0.162 0.000 1.387 161 D HN 0.167 nan 8.370 nan 0.000 0.438 162 D N 0.665 121.122 120.400 0.095 0.000 2.661 162 D HA 0.645 5.284 4.640 -0.001 0.000 0.228 162 D C -0.797 175.654 176.300 0.251 0.000 1.183 162 D CA -0.585 53.458 54.000 0.072 0.000 0.844 162 D CB 1.970 42.756 40.800 -0.023 0.000 1.555 162 D HN 0.343 nan 8.370 nan 0.000 0.453 163 F N -1.953 118.005 119.950 0.014 0.000 2.877 163 F HA 0.652 5.179 4.527 -0.001 0.000 0.319 163 F C -1.901 173.924 175.800 0.041 0.000 1.174 163 F CA -1.102 56.925 58.000 0.045 0.000 0.903 163 F CB 1.641 40.693 39.000 0.086 0.000 1.357 163 F HN 0.155 nan 8.300 nan 0.000 0.472 164 K N 2.151 122.676 120.400 0.208 0.000 2.464 164 K HA 0.742 5.061 4.320 -0.001 0.000 0.253 164 K C -1.361 175.375 176.600 0.227 0.000 0.933 164 K CA -0.753 55.591 56.287 0.094 0.000 0.801 164 K CB 3.182 35.733 32.500 0.086 0.000 1.271 164 K HN 0.824 nan 8.250 nan 0.000 0.430 165 I N -2.372 118.301 120.570 0.172 0.000 3.002 165 I HA 0.526 4.695 4.170 -0.001 0.000 0.310 165 I C -0.643 175.587 176.117 0.190 0.000 1.087 165 I CA -0.777 60.664 61.300 0.236 0.000 1.017 165 I CB 2.393 40.567 38.000 0.291 0.000 1.226 165 I HN 0.255 nan 8.210 nan 0.000 0.443 166 S N 2.033 117.845 115.700 0.186 0.000 2.498 166 S HA 0.659 5.128 4.470 -0.001 0.000 0.324 166 S C 0.183 174.894 174.600 0.184 0.000 1.071 166 S CA -0.464 57.821 58.200 0.141 0.000 1.113 166 S CB 1.144 64.404 63.200 0.100 0.000 0.976 166 S HN 0.947 nan 8.310 nan 0.000 0.462 167 G N 1.987 110.919 108.800 0.220 0.000 2.525 167 G HA2 0.351 4.311 3.960 -0.001 0.000 0.287 167 G HA3 0.351 4.311 3.960 -0.001 0.000 0.287 167 G C 0.883 175.860 174.900 0.129 0.000 1.350 167 G CA -0.544 44.696 45.100 0.233 0.000 1.039 167 G HN 0.652 nan 8.290 nan 0.000 0.513 168 M N -0.344 119.332 119.600 0.127 0.000 2.419 168 M HA -0.006 4.474 4.480 -0.001 0.000 0.264 168 M C 1.525 177.863 176.300 0.062 0.000 1.082 168 M CA 0.836 56.187 55.300 0.085 0.000 1.119 168 M CB -0.229 32.421 32.600 0.084 0.000 1.398 168 M HN 0.542 nan 8.290 nan 0.000 0.453 169 N N 0.470 119.210 118.700 0.066 0.000 2.383 169 N HA 0.203 4.942 4.740 -0.001 0.000 0.192 169 N C 0.746 176.228 175.510 -0.047 0.000 1.141 169 N CA 0.110 53.175 53.050 0.024 0.000 0.851 169 N CB 0.408 38.928 38.487 0.055 0.000 0.976 169 N HN 0.411 nan 8.380 nan 0.000 0.465 170 G N 1.177 109.946 108.800 -0.052 0.000 2.443 170 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.209 170 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.209 170 G C -0.841 173.971 174.900 -0.147 0.000 1.176 170 G CA -0.843 44.209 45.100 -0.079 0.000 1.074 170 G HN 0.082 nan 8.290 nan 0.000 0.577 171 I N 2.180 122.657 120.570 -0.155 0.000 2.396 171 I HA 0.415 4.584 4.170 -0.001 0.000 0.292 171 I C -0.089 175.895 176.117 -0.222 0.000 0.999 171 I CA -0.663 60.567 61.300 -0.117 0.000 1.310 171 I CB 1.335 39.314 38.000 -0.036 0.000 1.404 171 I HN 0.367 nan 8.210 nan 0.000 0.496 172 H N 5.444 124.533 119.070 0.032 0.000 2.481 172 H HA 0.334 4.889 4.556 -0.001 0.000 0.333 172 H C -0.742 174.555 175.328 -0.052 0.000 1.066 172 H CA -0.613 55.440 56.048 0.009 0.000 1.209 172 H CB 2.095 31.858 29.762 0.002 0.000 1.445 172 H HN 0.201 nan 8.280 nan 0.000 0.488 173 V N 3.953 123.907 119.914 0.067 0.000 2.455 173 V HA 0.058 4.177 4.120 -0.001 0.000 0.273 173 V C 0.464 176.471 176.094 -0.144 0.000 1.045 173 V CA -0.261 62.014 62.300 -0.041 0.000 0.976 173 V CB 0.188 32.007 31.823 -0.006 0.000 0.993 173 V HN 0.793 nan 8.190 nan 0.000 0.475 174 C N 7.160 126.230 119.300 -0.383 0.000 2.351 174 C HA 0.737 5.197 4.460 -0.001 0.000 0.326 174 C C 0.145 174.834 174.990 -0.503 0.000 1.272 174 C CA -0.837 57.819 59.018 -0.604 0.000 1.650 174 C CB 0.445 27.341 27.740 -1.407 0.000 2.257 174 C HN 0.831 nan 8.230 nan 0.000 0.505 175 M N 2.585 122.006 119.600 -0.299 0.000 2.465 175 M HA 0.631 5.111 4.480 -0.001 0.000 0.316 175 M C -1.054 175.022 176.300 -0.374 0.000 1.121 175 M CA -0.533 54.585 55.300 -0.302 0.000 0.934 175 M CB 1.936 34.432 32.600 -0.174 0.000 1.692 175 M HN 0.301 nan 8.290 nan 0.000 0.444 176 V N 2.906 122.482 119.914 -0.564 0.000 2.487 176 V HA 0.631 4.751 4.120 -0.001 0.000 0.298 176 V C -1.013 174.696 176.094 -0.643 0.000 1.028 176 V CA -0.469 61.556 62.300 -0.460 0.000 0.860 176 V CB 1.489 33.062 31.823 -0.417 0.000 0.991 176 V HN 0.667 nan 8.190 nan 0.000 0.427 177 F N 1.202 121.129 119.950 -0.038 0.000 2.631 177 F HA 0.534 5.061 4.527 -0.001 0.000 0.328 177 F C 0.543 176.351 175.800 0.014 0.000 1.067 177 F CA -1.075 56.924 58.000 -0.001 0.000 0.969 177 F CB 1.241 40.245 39.000 0.008 0.000 1.332 177 F HN 0.621 nan 8.300 nan 0.000 0.490 178 E N 0.437 120.786 120.200 0.248 0.000 2.408 178 E HA 0.346 4.696 4.350 -0.001 0.000 0.259 178 E C -1.135 175.562 176.600 0.160 0.000 1.110 178 E CA -0.546 55.955 56.400 0.167 0.000 0.929 178 E CB 1.080 30.858 29.700 0.130 0.000 0.971 178 E HN 0.315 nan 8.360 nan 0.000 0.438 179 V N 3.473 123.469 119.914 0.136 0.000 2.488 179 V HA 0.209 4.329 4.120 -0.001 0.000 0.277 179 V C 0.323 176.459 176.094 0.070 0.000 1.046 179 V CA -0.217 62.143 62.300 0.100 0.000 0.986 179 V CB 0.281 32.166 31.823 0.102 0.000 0.989 179 V HN 0.534 nan 8.190 nan 0.000 0.475 180 L N 3.192 124.434 121.223 0.031 0.000 2.271 180 L HA 0.811 5.150 4.340 -0.001 0.000 0.265 180 L C 1.062 177.921 176.870 -0.017 0.000 1.013 180 L CA -0.271 54.577 54.840 0.013 0.000 0.820 180 L CB 1.700 43.758 42.059 -0.003 0.000 1.352 180 L HN 0.729 nan 8.230 nan 0.000 0.443 181 G N -1.918 106.865 108.800 -0.028 0.000 2.582 181 G HA2 0.261 4.220 3.960 -0.001 0.000 0.232 181 G HA3 0.261 4.220 3.960 -0.001 0.000 0.232 181 G C -0.651 174.159 174.900 -0.150 0.000 1.458 181 G CA -0.326 44.712 45.100 -0.104 0.000 1.062 181 G HN 0.580 nan 8.290 nan 0.000 0.566 182 H N -1.042 118.039 119.070 0.018 0.000 2.547 182 H HA 0.407 4.963 4.556 -0.001 0.000 0.362 182 H C 0.406 175.731 175.328 -0.005 0.000 1.181 182 H CA -0.052 55.935 56.048 -0.102 0.000 1.376 182 H CB 0.780 30.377 29.762 -0.274 0.000 1.488 182 H HN 0.726 nan 8.280 nan 0.000 0.583 183 H N -0.475 118.693 119.070 0.163 0.000 2.597 183 H HA 0.117 4.673 4.556 -0.001 0.000 0.370 183 H C 0.633 176.071 175.328 0.184 0.000 1.281 183 H CA -0.662 55.462 56.048 0.128 0.000 1.422 183 H CB 0.513 30.315 29.762 0.066 0.000 1.524 183 H HN 0.501 nan 8.280 nan 0.000 0.607 184 L N 0.173 121.632 121.223 0.394 0.000 2.313 184 L HA -0.050 4.290 4.340 -0.001 0.000 0.214 184 L C 2.106 179.153 176.870 0.294 0.000 1.119 184 L CA 0.430 55.467 54.840 0.329 0.000 0.809 184 L CB -0.316 41.857 42.059 0.189 0.000 0.933 184 L HN 0.546 nan 8.230 nan 0.000 0.449 185 L N 0.511 121.945 121.223 0.352 0.000 2.042 185 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 185 L C 2.449 179.408 176.870 0.147 0.000 1.076 185 L CA 1.836 56.821 54.840 0.242 0.000 0.749 185 L CB -0.499 41.683 42.059 0.205 0.000 0.893 185 L HN 0.020 nan 8.230 nan 0.000 0.432 186 K N -1.165 119.291 120.400 0.093 0.000 2.074 186 K HA -0.224 4.095 4.320 -0.001 0.000 0.209 186 K C 1.831 178.214 176.600 -0.362 0.000 1.048 186 K CA 2.209 58.322 56.287 -0.290 0.000 0.926 186 K CB -0.573 31.545 32.500 -0.636 0.000 0.713 186 K HN 0.476 nan 8.250 nan 0.000 0.444 187 W N -0.156 121.073 121.300 -0.118 0.000 2.467 187 W HA 0.079 4.740 4.660 0.001 0.000 0.275 187 W C 1.617 178.052 176.519 -0.141 0.000 1.239 187 W CA 0.283 57.551 57.345 -0.129 0.000 1.266 187 W CB -0.068 29.338 29.460 -0.089 0.000 1.112 187 W HN -0.005 nan 8.180 nan 0.000 0.576 188 I N -0.091 120.526 120.570 0.077 0.000 2.315 188 I HA -0.290 3.879 4.170 -0.001 0.000 0.248 188 I C 2.054 177.990 176.117 -0.302 0.000 1.117 188 I CA 1.235 62.508 61.300 -0.044 0.000 1.404 188 I CB -0.415 37.587 38.000 0.004 0.000 1.071 188 I HN -0.061 nan 8.210 nan 0.000 0.419 189 I N 0.630 120.957 120.570 -0.406 0.000 2.226 189 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 189 I C 2.508 178.367 176.117 -0.431 0.000 1.100 189 I CA 1.230 62.128 61.300 -0.671 0.000 1.374 189 I CB -0.285 37.459 38.000 -0.428 0.000 1.057 189 I HN 0.118 nan 8.210 nan 0.000 0.413 190 K N 1.332 121.562 120.400 -0.283 0.000 2.283 190 K HA -0.118 4.202 4.320 -0.001 0.000 0.202 190 K C 1.973 178.523 176.600 -0.084 0.000 1.048 190 K CA 1.511 57.681 56.287 -0.194 0.000 0.948 190 K CB -0.243 32.108 32.500 -0.249 0.000 0.742 190 K HN 0.334 nan 8.250 nan 0.000 0.458 191 S N 0.171 115.833 115.700 -0.064 0.000 2.607 191 S HA 0.014 4.483 4.470 -0.001 0.000 0.224 191 S C 0.065 174.636 174.600 -0.049 0.000 0.969 191 S CA 0.143 58.325 58.200 -0.030 0.000 0.927 191 S CB -0.519 62.677 63.200 -0.007 0.000 0.772 191 S HN 0.399 nan 8.310 nan 0.000 0.533 192 N N 0.618 119.251 118.700 -0.112 0.000 2.747 192 N HA -0.224 4.516 4.740 -0.001 0.000 0.249 192 N C -0.680 174.895 175.510 0.108 0.000 1.107 192 N CA 1.103 54.136 53.050 -0.029 0.000 0.707 192 N CB -2.429 36.078 38.487 0.034 0.000 1.054 192 N HN 0.668 nan 8.380 nan 0.000 0.555 193 Y N -2.322 117.985 120.300 0.013 0.000 3.825 193 Y HA -0.300 4.250 4.550 -0.000 0.000 0.221 193 Y C 1.373 177.284 175.900 0.018 0.000 1.195 193 Y CA 1.170 59.275 58.100 0.008 0.000 1.699 193 Y CB -1.760 36.706 38.460 0.011 0.000 1.531 193 Y HN 0.322 nan 8.280 nan 0.000 0.640 194 Q N -0.076 119.789 119.800 0.109 0.000 2.384 194 Q HA 0.390 4.729 4.340 -0.001 0.000 0.207 194 Q C 1.656 177.668 176.000 0.020 0.000 0.904 194 Q CA 0.999 56.850 55.803 0.079 0.000 0.933 194 Q CB 0.769 29.544 28.738 0.062 0.000 1.077 194 Q HN 0.704 nan 8.270 nan 0.000 0.522 195 G N 0.796 109.598 108.800 0.004 0.000 2.698 195 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.225 195 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.225 195 G C -1.192 173.683 174.900 -0.041 0.000 1.345 195 G CA -0.717 44.367 45.100 -0.026 0.000 0.871 195 G HN 0.098 nan 8.290 nan 0.000 0.540 196 L N 1.138 122.324 121.223 -0.061 0.000 2.322 196 L HA 0.684 5.024 4.340 -0.001 0.000 0.269 196 L C -1.844 174.946 176.870 -0.133 0.000 1.012 196 L CA -1.713 53.072 54.840 -0.091 0.000 0.815 196 L CB 1.418 43.420 42.059 -0.095 0.000 1.295 196 L HN 0.455 nan 8.230 nan 0.000 0.438 197 P HA 0.024 nan 4.420 nan 0.000 0.266 197 P C 0.945 178.110 177.300 -0.225 0.000 1.195 197 P CA -0.115 62.865 63.100 -0.200 0.000 0.768 197 P CB 0.578 32.165 31.700 -0.189 0.000 0.838 198 V N 3.721 123.464 119.914 -0.286 0.000 2.332 198 V HA -0.278 3.842 4.120 -0.001 0.000 0.248 198 V C 2.341 178.234 176.094 -0.335 0.000 1.055 198 V CA 1.900 64.015 62.300 -0.309 0.000 1.038 198 V CB -0.801 30.793 31.823 -0.382 0.000 0.651 198 V HN 0.580 nan 8.190 nan 0.000 0.450 199 R N -1.161 119.150 120.500 -0.315 0.000 2.105 199 R HA -0.195 4.144 4.340 -0.001 0.000 0.239 199 R C 2.277 178.413 176.300 -0.274 0.000 1.135 199 R CA 1.893 57.805 56.100 -0.313 0.000 0.967 199 R CB -0.667 29.484 30.300 -0.248 0.000 0.861 199 R HN 0.504 nan 8.270 nan 0.000 0.442 200 C N -0.633 118.529 119.300 -0.230 0.000 2.457 200 C HA 0.006 4.466 4.460 -0.001 0.000 0.278 200 C C 2.591 177.479 174.990 -0.169 0.000 1.309 200 C CA 0.185 59.084 59.018 -0.198 0.000 1.735 200 C CB -0.412 27.211 27.740 -0.196 0.000 1.992 200 C HN 0.288 nan 8.230 nan 0.000 0.493 201 V N 1.164 120.985 119.914 -0.154 0.000 2.358 201 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 201 V C 2.454 178.507 176.094 -0.068 0.000 1.047 201 V CA 1.758 64.023 62.300 -0.058 0.000 1.035 201 V CB -0.617 31.213 31.823 0.012 0.000 0.658 201 V HN 0.560 nan 8.190 nan 0.000 0.452 202 K N -0.012 120.212 120.400 -0.293 0.000 2.032 202 K HA -0.200 4.120 4.320 -0.001 0.000 0.209 202 K C 2.552 179.016 176.600 -0.227 0.000 1.048 202 K CA 1.798 57.801 56.287 -0.474 0.000 0.927 202 K CB -0.424 31.593 32.500 -0.804 0.000 0.712 202 K HN 0.405 nan 8.250 nan 0.000 0.441 203 S N 0.913 116.493 115.700 -0.200 0.000 2.356 203 S HA -0.123 4.347 4.470 -0.001 0.000 0.223 203 S C 1.955 176.511 174.600 -0.075 0.000 1.032 203 S CA 1.035 59.156 58.200 -0.133 0.000 1.005 203 S CB -0.208 62.906 63.200 -0.143 0.000 0.867 203 S HN 0.192 nan 8.310 nan 0.000 0.449 204 I N 1.421 121.953 120.570 -0.063 0.000 2.142 204 I HA -0.166 4.003 4.170 -0.001 0.000 0.240 204 I C 2.162 178.298 176.117 0.032 0.000 1.078 204 I CA 1.005 62.292 61.300 -0.021 0.000 1.343 204 I CB -0.322 37.667 38.000 -0.018 0.000 1.046 204 I HN 0.327 nan 8.210 nan 0.000 0.405 205 I N 0.581 121.200 120.570 0.082 0.000 2.286 205 I HA -0.269 3.900 4.170 -0.001 0.000 0.248 205 I C 2.631 178.837 176.117 0.148 0.000 1.115 205 I CA 1.420 62.818 61.300 0.163 0.000 1.392 205 I CB -1.319 36.866 38.000 0.309 0.000 1.065 205 I HN 0.328 nan 8.210 nan 0.000 0.418 206 R N 1.122 121.677 120.500 0.093 0.000 2.080 206 R HA -0.225 4.115 4.340 -0.001 0.000 0.236 206 R C 2.259 178.597 176.300 0.063 0.000 1.137 206 R CA 1.823 57.972 56.100 0.082 0.000 0.943 206 R CB -0.165 30.148 30.300 0.022 0.000 0.846 206 R HN 0.430 nan 8.270 nan 0.000 0.431 207 Q N -0.257 119.562 119.800 0.031 0.000 2.096 207 Q HA -0.137 4.203 4.340 -0.001 0.000 0.204 207 Q C 2.220 178.237 176.000 0.029 0.000 0.982 207 Q CA 1.824 57.639 55.803 0.019 0.000 0.850 207 Q CB -0.026 28.711 28.738 -0.002 0.000 0.901 207 Q HN 0.225 nan 8.270 nan 0.000 0.422 208 V N 1.080 121.017 119.914 0.038 0.000 2.343 208 V HA -0.261 3.858 4.120 -0.001 0.000 0.247 208 V C 2.166 178.282 176.094 0.036 0.000 1.051 208 V CA 1.561 63.878 62.300 0.030 0.000 1.036 208 V CB -0.456 31.389 31.823 0.036 0.000 0.654 208 V HN 0.340 nan 8.190 nan 0.000 0.451 209 L N -0.743 120.525 121.223 0.075 0.000 2.093 209 L HA -0.227 4.113 4.340 -0.001 0.000 0.208 209 L C 2.674 179.579 176.870 0.059 0.000 1.085 209 L CA 1.519 56.408 54.840 0.082 0.000 0.755 209 L CB -0.502 41.648 42.059 0.151 0.000 0.904 209 L HN 0.372 nan 8.230 nan 0.000 0.435 210 Q N -0.479 119.358 119.800 0.061 0.000 2.096 210 Q HA -0.176 4.163 4.340 -0.001 0.000 0.204 210 Q C 2.302 178.335 176.000 0.055 0.000 0.982 210 Q CA 1.542 57.379 55.803 0.057 0.000 0.850 210 Q CB -0.449 28.314 28.738 0.043 0.000 0.901 210 Q HN 0.617 nan 8.270 nan 0.000 0.422 211 G N 0.863 109.685 108.800 0.036 0.000 2.446 211 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.217 211 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.217 211 G C 1.370 176.287 174.900 0.028 0.000 1.168 211 G CA 0.618 45.747 45.100 0.049 0.000 0.771 211 G HN 0.195 nan 8.290 nan 0.000 0.551 212 L N 0.258 121.440 121.223 -0.069 0.000 2.131 212 L HA -0.044 4.296 4.340 -0.001 0.000 0.210 212 L C 2.469 179.129 176.870 -0.350 0.000 1.092 212 L CA 1.076 55.732 54.840 -0.307 0.000 0.759 212 L CB -0.299 41.566 42.059 -0.324 0.000 0.903 212 L HN 0.137 nan 8.230 nan 0.000 0.435 213 D N -0.656 119.701 120.400 -0.073 0.000 2.144 213 D HA -0.234 4.406 4.640 -0.001 0.000 0.200 213 D C 1.989 178.344 176.300 0.092 0.000 0.978 213 D CA 1.032 55.052 54.000 0.033 0.000 0.833 213 D CB 0.055 40.908 40.800 0.088 0.000 0.961 213 D HN 0.287 nan 8.370 nan 0.000 0.470 214 Y N 0.999 121.297 120.300 -0.004 0.000 2.133 214 Y HA -0.108 4.442 4.550 -0.000 0.000 0.287 214 Y C 2.226 178.154 175.900 0.047 0.000 1.134 214 Y CA 1.452 59.571 58.100 0.031 0.000 1.133 214 Y CB -0.512 37.966 38.460 0.031 0.000 0.987 214 Y HN -0.063 nan 8.280 nan 0.000 0.502 215 L N -0.657 120.579 121.223 0.022 0.000 1.990 215 L HA -0.335 4.005 4.340 -0.001 0.000 0.213 215 L C 2.500 179.402 176.870 0.053 0.000 1.072 215 L CA 2.179 57.008 54.840 -0.019 0.000 0.755 215 L CB -0.920 41.163 42.059 0.040 0.000 0.889 215 L HN 0.397 nan 8.230 nan 0.000 0.432 216 H N -1.528 117.559 119.070 0.029 0.000 2.326 216 H HA -0.099 4.456 4.556 -0.000 0.000 0.301 216 H C 2.468 177.808 175.328 0.021 0.000 1.081 216 H CA 1.162 57.233 56.048 0.039 0.000 1.334 216 H CB 0.152 29.951 29.762 0.062 0.000 1.385 216 H HN 0.263 nan 8.280 nan 0.000 0.504 217 S N -0.074 115.706 115.700 0.134 0.000 2.406 217 S HA -0.018 4.452 4.470 -0.001 0.000 0.224 217 S C 1.814 176.422 174.600 0.014 0.000 1.030 217 S CA 0.657 58.905 58.200 0.079 0.000 0.958 217 S CB 0.289 63.540 63.200 0.086 0.000 0.811 217 S HN 0.260 nan 8.310 nan 0.000 0.489 218 K N 0.645 120.984 120.400 -0.101 0.000 2.262 218 K HA 0.260 4.580 4.320 -0.001 0.000 0.200 218 K C 1.911 178.407 176.600 -0.173 0.000 1.058 218 K CA 0.570 56.755 56.287 -0.170 0.000 0.974 218 K CB -0.647 31.649 32.500 -0.340 0.000 0.910 218 K HN 0.341 nan 8.250 nan 0.000 0.484 219 C N 1.672 120.826 119.300 -0.243 0.000 2.563 219 C HA 0.195 4.654 4.460 -0.001 0.000 0.268 219 C C 0.312 175.375 174.990 0.121 0.000 1.365 219 C CA -0.488 58.495 59.018 -0.058 0.000 1.754 219 C CB -0.332 27.353 27.740 -0.093 0.000 1.932 219 C HN 0.398 nan 8.230 nan 0.000 0.536 220 K N 0.540 121.004 120.400 0.106 0.000 3.148 220 K HA -0.174 4.145 4.320 -0.001 0.000 0.267 220 K C -0.518 176.212 176.600 0.217 0.000 0.996 220 K CA 0.751 57.144 56.287 0.176 0.000 0.737 220 K CB -1.935 30.690 32.500 0.209 0.000 1.308 220 K HN 0.599 nan 8.250 nan 0.000 0.470 221 I N 0.784 121.430 120.570 0.127 0.000 2.530 221 I HA 0.415 4.585 4.170 -0.001 0.000 0.297 221 I C 0.506 176.702 176.117 0.132 0.000 1.011 221 I CA -1.118 60.182 61.300 0.001 0.000 1.107 221 I CB 1.557 39.484 38.000 -0.122 0.000 1.285 221 I HN -0.007 nan 8.210 nan 0.000 0.436 222 I N 4.868 125.487 120.570 0.083 0.000 2.378 222 I HA 0.196 4.365 4.170 -0.001 0.000 0.291 222 I C 1.087 177.279 176.117 0.125 0.000 0.992 222 I CA -0.554 60.844 61.300 0.163 0.000 1.154 222 I CB 1.590 39.674 38.000 0.140 0.000 1.315 222 I HN 0.675 nan 8.210 nan 0.000 0.448 223 H N 5.149 124.275 119.070 0.095 0.000 2.326 223 H HA -0.163 4.393 4.556 -0.001 0.000 0.301 223 H C 1.627 176.956 175.328 0.002 0.000 1.081 223 H CA 2.640 58.709 56.048 0.034 0.000 1.334 223 H CB 0.595 30.384 29.762 0.044 0.000 1.385 223 H HN 0.924 nan 8.280 nan 0.000 0.504 224 T N -2.173 112.507 114.554 0.211 0.000 6.412 224 T HA -0.245 4.104 4.350 -0.001 0.000 0.279 224 T C 0.141 174.921 174.700 0.133 0.000 2.177 224 T CA 1.733 63.870 62.100 0.061 0.000 3.599 224 T CB -1.957 66.862 68.868 -0.082 0.000 1.259 224 T HN 0.486 nan 8.240 nan 0.000 1.146 225 D N 0.221 120.852 120.400 0.386 0.000 3.216 225 D HA 0.351 4.990 4.640 -0.001 0.000 0.348 225 D C -0.202 176.142 176.300 0.075 0.000 1.407 225 D CA -0.596 53.530 54.000 0.210 0.000 0.744 225 D CB -0.114 40.780 40.800 0.157 0.000 1.264 225 D HN 0.589 nan 8.370 nan 0.000 0.543 226 I N 2.528 123.046 120.570 -0.086 0.000 2.452 226 I HA 0.211 4.380 4.170 -0.001 0.000 0.287 226 I C 0.595 176.528 176.117 -0.307 0.000 1.079 226 I CA 0.373 61.508 61.300 -0.275 0.000 1.387 226 I CB 0.148 38.035 38.000 -0.188 0.000 1.404 226 I HN 0.248 nan 8.210 nan 0.000 0.522 227 K N 6.197 126.371 120.400 -0.377 0.000 2.642 227 K HA 0.426 4.745 4.320 -0.001 0.000 0.290 227 K C -2.938 173.495 176.600 -0.278 0.000 1.006 227 K CA -1.234 54.687 56.287 -0.611 0.000 0.869 227 K CB 1.270 33.114 32.500 -1.095 0.000 1.499 227 K HN -0.082 nan 8.250 nan 0.000 0.403 228 P HA -0.216 nan 4.420 nan 0.000 0.218 228 P C 0.939 178.215 177.300 -0.040 0.000 1.148 228 P CA 1.283 64.369 63.100 -0.024 0.000 0.822 228 P CB 0.184 31.919 31.700 0.059 0.000 0.784 229 E N -0.599 119.511 120.200 -0.149 0.000 2.209 229 E HA -0.167 4.183 4.350 -0.001 0.000 0.196 229 E C 0.688 177.157 176.600 -0.219 0.000 0.993 229 E CA 0.778 56.953 56.400 -0.376 0.000 0.819 229 E CB -0.266 29.214 29.700 -0.367 0.000 0.745 229 E HN 0.147 nan 8.360 nan 0.000 0.477 230 N N 0.176 118.806 118.700 -0.116 0.000 2.276 230 N HA 0.092 4.832 4.740 -0.001 0.000 0.212 230 N C -0.839 174.658 175.510 -0.021 0.000 1.127 230 N CA 0.218 53.241 53.050 -0.045 0.000 0.834 230 N CB 0.683 39.163 38.487 -0.012 0.000 1.014 230 N HN 0.077 nan 8.380 nan 0.000 0.491 231 I N 1.618 122.190 120.570 0.003 0.000 2.410 231 I HA 0.342 4.511 4.170 -0.001 0.000 0.286 231 I C -0.091 176.075 176.117 0.081 0.000 1.009 231 I CA -0.566 60.748 61.300 0.023 0.000 1.111 231 I CB 1.426 39.434 38.000 0.014 0.000 1.262 231 I HN -0.214 nan 8.210 nan 0.000 0.443 232 L N 5.410 126.671 121.223 0.063 0.000 2.322 232 L HA 0.524 4.863 4.340 -0.001 0.000 0.279 232 L C 0.292 177.199 176.870 0.062 0.000 1.036 232 L CA -0.702 54.188 54.840 0.083 0.000 0.807 232 L CB 1.541 43.625 42.059 0.042 0.000 1.226 232 L HN 0.383 nan 8.230 nan 0.000 0.433 233 M N 1.231 120.883 119.600 0.087 0.000 2.233 233 M HA 0.166 4.646 4.480 -0.001 0.000 0.350 233 M C -0.285 176.024 176.300 0.015 0.000 1.176 233 M CA -0.149 55.177 55.300 0.043 0.000 1.150 233 M CB 0.873 33.526 32.600 0.089 0.000 1.530 233 M HN 0.641 nan 8.290 nan 0.000 0.459 234 C N 3.025 122.319 119.300 -0.010 0.000 2.520 234 C HA 0.717 5.177 4.460 -0.001 0.000 0.376 234 C C 0.451 175.426 174.990 -0.026 0.000 1.268 234 C CA -0.788 58.226 59.018 -0.006 0.000 2.414 234 C CB 0.776 28.513 27.740 -0.005 0.000 2.521 234 C HN 0.755 nan 8.230 nan 0.000 0.618 235 V N -0.089 119.825 119.914 0.000 0.000 3.007 235 V HA 0.725 4.845 4.120 -0.001 0.000 0.311 235 V C -0.817 175.312 176.094 0.059 0.000 1.120 235 V CA -0.695 61.601 62.300 -0.006 0.000 0.980 235 V CB 1.908 33.758 31.823 0.045 0.000 1.033 235 V HN 0.872 nan 8.190 nan 0.000 0.429 236 D N 0.626 121.070 120.400 0.072 0.000 2.388 236 D HA 0.284 4.924 4.640 -0.001 0.000 0.254 236 D C 0.429 176.807 176.300 0.131 0.000 1.111 236 D CA -0.235 53.817 54.000 0.087 0.000 0.993 236 D CB 1.148 41.983 40.800 0.060 0.000 1.118 236 D HN 0.515 nan 8.370 nan 0.000 0.502 237 D N 0.179 120.651 120.400 0.119 0.000 2.133 237 D HA -0.150 4.489 4.640 -0.001 0.000 0.195 237 D C 1.918 178.291 176.300 0.121 0.000 0.997 237 D CA 2.562 56.647 54.000 0.141 0.000 0.840 237 D CB -0.540 40.345 40.800 0.141 0.000 0.947 237 D HN 0.562 nan 8.370 nan 0.000 0.452 238 A N -0.046 122.838 122.820 0.106 0.000 1.883 238 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 238 A C 2.194 179.830 177.584 0.086 0.000 1.186 238 A CA 1.513 53.602 52.037 0.087 0.000 0.624 238 A CB -1.172 17.876 19.000 0.080 0.000 0.822 238 A HN 0.384 nan 8.150 nan 0.000 0.444 239 Y N 0.621 120.915 120.300 -0.010 0.000 2.224 239 Y HA -0.154 4.395 4.550 -0.001 0.000 0.289 239 Y C 2.263 178.117 175.900 -0.078 0.000 1.146 239 Y CA 1.819 59.900 58.100 -0.032 0.000 1.182 239 Y CB -0.252 38.196 38.460 -0.020 0.000 0.983 239 Y HN 0.065 nan 8.280 nan 0.000 0.524 240 V N 0.600 120.439 119.914 -0.126 0.000 2.548 240 V HA -0.228 3.891 4.120 -0.001 0.000 0.249 240 V C 2.284 178.079 176.094 -0.499 0.000 1.055 240 V CA 1.916 64.019 62.300 -0.329 0.000 1.065 240 V CB -0.531 31.197 31.823 -0.159 0.000 0.681 240 V HN 0.323 nan 8.190 nan 0.000 0.462 241 R N 0.539 120.881 120.500 -0.264 0.000 2.062 241 R HA -0.095 4.245 4.340 -0.001 0.000 0.231 241 R C 2.576 178.751 176.300 -0.209 0.000 1.136 241 R CA 1.713 57.700 56.100 -0.189 0.000 0.948 241 R CB -0.580 29.720 30.300 0.000 0.000 0.845 241 R HN 0.468 nan 8.270 nan 0.000 0.430 242 R N 1.062 121.453 120.500 -0.182 0.000 2.377 242 R HA 0.004 4.344 4.340 -0.001 0.000 0.207 242 R C 1.651 177.787 176.300 -0.274 0.000 1.075 242 R CA 1.356 57.350 56.100 -0.176 0.000 1.035 242 R CB -0.970 29.261 30.300 -0.114 0.000 0.857 242 R HN 0.314 nan 8.270 nan 0.000 0.475 243 M N -1.236 118.124 119.600 -0.400 0.000 2.552 243 M HA 0.192 4.671 4.480 -0.001 0.000 0.264 243 M C 2.540 178.655 176.300 -0.307 0.000 1.159 243 M CA 1.120 56.168 55.300 -0.419 0.000 1.176 243 M CB 0.206 32.462 32.600 -0.573 0.000 1.327 243 M HN 0.447 nan 8.290 nan 0.000 0.481 244 A N 0.376 122.990 122.820 -0.343 0.000 1.972 244 A HA -0.029 4.290 4.320 -0.001 0.000 0.219 244 A C 2.145 179.668 177.584 -0.102 0.000 1.169 244 A CA 1.793 53.692 52.037 -0.229 0.000 0.635 244 A CB -0.728 18.136 19.000 -0.228 0.000 0.810 244 A HN 0.561 nan 8.150 nan 0.000 0.446 245 A N -0.348 122.409 122.820 -0.105 0.000 1.840 245 A HA 0.327 4.647 4.320 -0.001 0.000 0.214 245 A C 1.592 179.133 177.584 -0.070 0.000 1.198 245 A CA 1.547 53.543 52.037 -0.068 0.000 0.608 245 A CB -1.139 17.823 19.000 -0.062 0.000 0.839 245 A HN 0.754 nan 8.150 nan 0.000 0.443 523 L N -0.646 120.574 121.223 -0.005 0.000 2.794 523 L HA 0.843 5.183 4.340 -0.001 0.000 0.261 523 L C -0.662 176.159 176.870 -0.081 0.000 0.989 523 L CA -0.539 54.258 54.840 -0.072 0.000 0.900 523 L CB 2.175 44.170 42.059 -0.107 0.000 1.473 523 L HN 0.192 nan 8.230 nan 0.000 0.414 524 V N 3.530 123.367 119.914 -0.127 0.000 2.370 524 V HA 0.308 4.428 4.120 -0.001 0.000 0.257 524 V C 0.150 176.090 176.094 -0.256 0.000 1.064 524 V CA -0.405 61.798 62.300 -0.162 0.000 0.975 524 V CB 0.218 31.941 31.823 -0.167 0.000 1.067 524 V HN 0.653 nan 8.190 nan 0.000 0.485 525 N N 8.305 126.862 118.700 -0.237 0.000 2.401 525 N HA 0.220 4.960 4.740 -0.001 0.000 0.255 525 N C -1.352 173.881 175.510 -0.462 0.000 1.110 525 N CA -1.994 50.842 53.050 -0.356 0.000 0.949 525 N CB 1.688 40.084 38.487 -0.151 0.000 1.110 525 N HN 0.289 nan 8.380 nan 0.000 0.490 526 P HA 0.055 nan 4.420 nan 0.000 0.249 526 P C 0.801 177.868 177.300 -0.387 0.000 1.229 526 P CA 0.486 63.244 63.100 -0.570 0.000 0.788 526 P CB 0.390 31.637 31.700 -0.755 0.000 1.072 527 L N -1.010 120.020 121.223 -0.322 0.000 2.567 527 L HA 0.198 4.538 4.340 -0.001 0.000 0.225 527 L C 0.868 177.655 176.870 -0.139 0.000 1.119 527 L CA 0.206 54.948 54.840 -0.162 0.000 0.871 527 L CB -0.370 41.658 42.059 -0.053 0.000 1.036 527 L HN -0.093 nan 8.230 nan 0.000 0.459 528 D N 1.308 121.611 120.400 -0.161 0.000 2.317 528 D HA 0.142 4.781 4.640 -0.001 0.000 0.234 528 D C -1.539 174.672 176.300 -0.148 0.000 1.112 528 D CA -2.272 51.648 54.000 -0.133 0.000 0.840 528 D CB 1.813 42.541 40.800 -0.120 0.000 1.078 528 D HN -0.132 nan 8.370 nan 0.000 0.486 529 P HA -0.114 nan 4.420 nan 0.000 0.220 529 P C 1.034 178.251 177.300 -0.138 0.000 1.148 529 P CA 0.666 63.676 63.100 -0.149 0.000 0.803 529 P CB 0.370 31.982 31.700 -0.146 0.000 0.782 530 R N -0.424 120.005 120.500 -0.119 0.000 2.241 530 R HA -0.017 4.323 4.340 -0.001 0.000 0.224 530 R C 1.287 177.521 176.300 -0.111 0.000 1.101 530 R CA 0.748 56.785 56.100 -0.106 0.000 0.995 530 R CB -0.578 29.669 30.300 -0.088 0.000 0.870 530 R HN 0.245 nan 8.270 nan 0.000 0.463 531 N N 0.496 119.118 118.700 -0.130 0.000 2.336 531 N HA 0.062 4.801 4.740 -0.001 0.000 0.189 531 N C 1.206 176.627 175.510 -0.148 0.000 1.113 531 N CA 0.382 53.349 53.050 -0.138 0.000 0.858 531 N CB 0.452 38.842 38.487 -0.162 0.000 0.970 531 N HN 0.153 nan 8.380 nan 0.000 0.471 532 A N 0.969 123.698 122.820 -0.152 0.000 1.927 532 A HA -0.196 4.124 4.320 -0.001 0.000 0.220 532 A C 1.703 179.202 177.584 -0.142 0.000 1.185 532 A CA 1.707 53.648 52.037 -0.161 0.000 0.639 532 A CB -0.201 18.696 19.000 -0.172 0.000 0.820 532 A HN 0.106 nan 8.150 nan 0.000 0.451 533 D N -1.391 118.936 120.400 -0.122 0.000 2.354 533 D HA 0.060 4.700 4.640 -0.001 0.000 0.209 533 D C 1.544 177.790 176.300 -0.090 0.000 1.015 533 D CA 0.523 54.461 54.000 -0.102 0.000 0.867 533 D CB 0.055 40.801 40.800 -0.090 0.000 0.933 533 D HN 0.524 nan 8.370 nan 0.000 0.520 534 K N 0.050 120.391 120.400 -0.098 0.000 2.400 534 K HA 0.157 4.477 4.320 -0.001 0.000 0.194 534 K C 0.734 177.273 176.600 -0.102 0.000 1.033 534 K CA 0.014 56.247 56.287 -0.090 0.000 1.021 534 K CB 0.916 33.362 32.500 -0.090 0.000 0.808 534 K HN 0.075 nan 8.250 nan 0.000 0.505 535 I N 2.561 123.057 120.570 -0.123 0.000 2.618 535 I HA -0.027 4.143 4.170 -0.001 0.000 0.284 535 I C 0.226 176.285 176.117 -0.098 0.000 1.146 535 I CA 0.127 61.345 61.300 -0.136 0.000 1.425 535 I CB 0.370 38.273 38.000 -0.161 0.000 1.383 535 I HN -0.047 nan 8.210 nan 0.000 0.562 536 R N 5.891 126.339 120.500 -0.086 0.000 2.561 536 R HA 0.682 5.022 4.340 -0.001 0.000 0.297 536 R C -1.155 175.117 176.300 -0.046 0.000 0.969 536 R CA -0.774 55.293 56.100 -0.056 0.000 0.879 536 R CB 2.023 32.299 30.300 -0.040 0.000 1.178 536 R HN 0.487 nan 8.270 nan 0.000 0.445 537 V N -1.151 118.744 119.914 -0.031 0.000 2.962 537 V HA 0.708 4.828 4.120 -0.001 0.000 0.313 537 V C -0.541 175.551 176.094 -0.004 0.000 1.099 537 V CA -1.029 61.262 62.300 -0.014 0.000 0.971 537 V CB 2.867 34.681 31.823 -0.013 0.000 1.028 537 V HN 0.565 nan 8.190 nan 0.000 0.430 538 K N 3.028 123.431 120.400 0.005 0.000 2.375 538 K HA 0.664 4.984 4.320 -0.001 0.000 0.249 538 K C -1.106 175.499 176.600 0.009 0.000 0.942 538 K CA -0.834 55.457 56.287 0.008 0.000 0.806 538 K CB 2.828 35.335 32.500 0.011 0.000 1.227 538 K HN 0.709 nan 8.250 nan 0.000 0.430 539 I N 2.392 122.969 120.570 0.013 0.000 2.471 539 I HA 0.205 4.374 4.170 -0.001 0.000 0.286 539 I C 0.274 176.421 176.117 0.049 0.000 1.079 539 I CA 0.033 61.342 61.300 0.015 0.000 1.398 539 I CB 0.936 38.947 38.000 0.019 0.000 1.403 539 I HN 0.677 nan 8.210 nan 0.000 0.530 540 A N 3.953 126.807 122.820 0.058 0.000 2.443 540 A HA 0.629 4.949 4.320 -0.001 0.000 0.278 540 A C -0.494 177.163 177.584 0.121 0.000 1.252 540 A CA -0.543 51.512 52.037 0.031 0.000 0.816 540 A CB 0.823 19.794 19.000 -0.048 0.000 1.369 540 A HN 0.798 nan 8.150 nan 0.000 0.446 541 D N -1.613 118.797 120.400 0.016 0.000 2.778 541 D HA -0.118 4.521 4.640 -0.001 0.000 0.246 541 D C -0.201 176.050 176.300 -0.083 0.000 1.107 541 D CA 0.348 54.353 54.000 0.009 0.000 0.732 541 D CB -1.371 39.460 40.800 0.053 0.000 1.055 541 D HN 0.305 nan 8.370 nan 0.000 0.429 542 L N 0.022 121.170 121.223 -0.126 0.000 2.645 542 L HA 0.251 4.590 4.340 -0.001 0.000 0.235 542 L C 2.405 179.144 176.870 -0.217 0.000 1.150 542 L CA 1.047 55.727 54.840 -0.266 0.000 0.911 542 L CB -0.041 41.941 42.059 -0.129 0.000 1.077 542 L HN 0.489 nan 8.230 nan 0.000 0.438 543 G N -0.222 108.491 108.800 -0.145 0.000 2.448 543 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.219 543 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.219 543 G C 1.142 175.946 174.900 -0.159 0.000 1.127 543 G CA 0.467 45.500 45.100 -0.112 0.000 0.766 543 G HN 0.512 nan 8.290 nan 0.000 0.552 544 N N 0.234 118.835 118.700 -0.166 0.000 2.273 544 N HA 0.476 5.216 4.740 -0.001 0.000 0.231 544 N C 0.442 175.866 175.510 -0.143 0.000 1.134 544 N CA -0.224 52.743 53.050 -0.138 0.000 0.856 544 N CB 0.942 39.384 38.487 -0.074 0.000 1.068 544 N HN 0.323 nan 8.380 nan 0.000 0.510 545 A N 0.473 123.165 122.820 -0.213 0.000 2.304 545 A HA 0.630 4.950 4.320 -0.001 0.000 0.271 545 A C 0.529 178.079 177.584 -0.057 0.000 1.091 545 A CA -0.535 51.386 52.037 -0.194 0.000 0.812 545 A CB 0.208 19.035 19.000 -0.289 0.000 1.056 545 A HN 0.472 nan 8.150 nan 0.000 0.489 546 C N -1.374 117.891 119.300 -0.058 0.000 3.311 546 C HA 0.893 5.352 4.460 -0.001 0.000 0.366 546 C C -0.927 173.974 174.990 -0.147 0.000 1.694 546 C CA -1.307 57.730 59.018 0.031 0.000 1.244 546 C CB 0.310 28.208 27.740 0.264 0.000 2.038 546 C HN 0.824 nan 8.230 nan 0.000 0.436 547 W N 0.329 121.709 121.300 0.132 0.000 2.647 547 W HA 0.481 5.140 4.660 -0.001 0.000 0.353 547 W C 0.999 177.580 176.519 0.103 0.000 1.080 547 W CA -0.508 56.899 57.345 0.102 0.000 1.208 547 W CB 1.644 31.142 29.460 0.063 0.000 1.396 547 W HN 0.624 nan 8.180 nan 0.000 0.573 548 V N 1.383 121.460 119.914 0.272 0.000 2.380 548 V HA -0.288 3.831 4.120 -0.001 0.000 0.251 548 V C 1.367 177.355 176.094 -0.177 0.000 1.063 548 V CA 1.797 64.113 62.300 0.028 0.000 1.055 548 V CB -0.791 30.986 31.823 -0.076 0.000 0.657 548 V HN 0.487 nan 8.190 nan 0.000 0.455 549 H N -0.978 118.158 119.070 0.109 0.000 2.528 549 H HA 0.378 4.934 4.556 -0.001 0.000 0.282 549 H C 0.173 175.469 175.328 -0.054 0.000 1.097 549 H CA -0.045 55.985 56.048 -0.029 0.000 1.121 549 H CB 0.665 30.396 29.762 -0.052 0.000 1.590 549 H HN 0.266 nan 8.280 nan 0.000 0.553 550 K N 0.830 121.314 120.400 0.140 0.000 2.761 550 K HA 0.169 4.489 4.320 -0.001 0.000 0.257 550 K C -1.446 175.258 176.600 0.174 0.000 1.053 550 K CA -0.254 56.070 56.287 0.061 0.000 1.035 550 K CB -0.049 32.426 32.500 -0.042 0.000 1.267 550 K HN 0.197 nan 8.250 nan 0.000 0.505 551 H N 3.402 122.433 119.070 -0.066 0.000 2.525 551 H HA 0.218 4.774 4.556 -0.001 0.000 0.339 551 H C 0.028 175.310 175.328 -0.078 0.000 1.109 551 H CA -0.536 55.506 56.048 -0.010 0.000 1.352 551 H CB 1.002 30.757 29.762 -0.012 0.000 1.461 551 H HN 0.459 nan 8.280 nan 0.000 0.533 552 F N 0.105 120.210 119.950 0.257 0.000 2.446 552 F HA 0.029 4.555 4.527 -0.001 0.000 0.292 552 F C 1.441 177.336 175.800 0.158 0.000 1.096 552 F CA 0.585 58.691 58.000 0.178 0.000 1.438 552 F CB 0.784 39.860 39.000 0.127 0.000 1.107 552 F HN 0.406 nan 8.300 nan 0.000 0.546 553 T N -1.885 112.883 114.554 0.357 0.000 2.769 553 T HA 0.233 4.583 4.350 -0.001 0.000 0.306 553 T C 0.030 174.910 174.700 0.300 0.000 1.400 553 T CA -0.527 61.734 62.100 0.268 0.000 1.007 553 T CB 1.444 70.438 68.868 0.209 0.000 1.392 553 T HN -0.114 nan 8.240 nan 0.000 0.500 554 E N 0.782 121.144 120.200 0.270 0.000 2.476 554 E HA 0.115 4.464 4.350 -0.001 0.000 0.199 554 E C -0.264 176.471 176.600 0.225 0.000 1.021 554 E CA 0.074 56.677 56.400 0.338 0.000 0.907 554 E CB 0.290 30.161 29.700 0.285 0.000 0.974 554 E HN 0.566 nan 8.360 nan 0.000 0.489 555 D N 1.784 122.276 120.400 0.154 0.000 2.483 555 D HA 0.138 4.777 4.640 -0.001 0.000 0.220 555 D C 0.011 176.329 176.300 0.030 0.000 1.173 555 D CA -0.207 53.846 54.000 0.089 0.000 0.964 555 D CB -0.440 40.410 40.800 0.084 0.000 1.046 555 D HN 0.097 nan 8.370 nan 0.000 0.517 556 I N -1.269 119.272 120.570 -0.047 0.000 3.023 556 I HA 0.596 4.765 4.170 -0.001 0.000 0.312 556 I C -0.794 175.273 176.117 -0.084 0.000 1.056 556 I CA -0.925 60.303 61.300 -0.120 0.000 1.033 556 I CB 1.419 39.200 38.000 -0.366 0.000 1.233 556 I HN 0.205 nan 8.210 nan 0.000 0.462 557 Q N 0.856 120.629 119.800 -0.045 0.000 3.221 557 Q HA -0.085 4.255 4.340 -0.001 0.000 0.030 557 Q C -0.862 175.188 176.000 0.084 0.000 1.702 557 Q CA 0.398 56.220 55.803 0.031 0.000 0.246 557 Q CB -0.684 28.072 28.738 0.029 0.000 0.584 557 Q HN 0.898 nan 8.270 nan 0.000 0.322 558 T N 1.609 116.254 114.554 0.152 0.000 2.940 558 T HA 0.056 4.406 4.350 -0.001 0.000 0.309 558 T C 1.239 176.070 174.700 0.218 0.000 1.056 558 T CA 0.152 62.370 62.100 0.196 0.000 1.137 558 T CB 0.863 69.903 68.868 0.287 0.000 0.976 558 T HN 0.596 nan 8.240 nan 0.000 0.547 559 R N 2.553 123.115 120.500 0.103 0.000 2.133 559 R HA -0.217 4.123 4.340 -0.001 0.000 0.245 559 R C 1.982 178.301 176.300 0.032 0.000 1.137 559 R CA 2.078 58.201 56.100 0.038 0.000 0.947 559 R CB -0.710 29.553 30.300 -0.062 0.000 0.865 559 R HN 0.631 nan 8.270 nan 0.000 0.437 560 Q N -1.332 118.376 119.800 -0.153 0.000 2.297 560 Q HA -0.019 4.321 4.340 -0.001 0.000 0.204 560 Q C 0.926 176.780 176.000 -0.245 0.000 0.962 560 Q CA 1.261 56.837 55.803 -0.378 0.000 0.879 560 Q CB 0.058 28.310 28.738 -0.810 0.000 0.947 560 Q HN 0.572 nan 8.270 nan 0.000 0.462 561 Y N -0.697 119.755 120.300 0.252 0.000 2.485 561 Y HA 0.244 4.794 4.550 -0.001 0.000 0.260 561 Y C 0.395 176.489 175.900 0.323 0.000 1.173 561 Y CA -0.500 57.791 58.100 0.319 0.000 1.252 561 Y CB 0.266 38.861 38.460 0.224 0.000 1.123 561 Y HN -0.132 nan 8.280 nan 0.000 0.524 562 R N 1.980 122.667 120.500 0.312 0.000 2.265 562 R HA 0.271 4.611 4.340 -0.001 0.000 0.314 562 R C 0.253 176.396 176.300 -0.262 0.000 1.053 562 R CA -0.117 56.020 56.100 0.061 0.000 0.931 562 R CB 0.568 30.884 30.300 0.026 0.000 1.024 562 R HN 0.242 nan 8.270 nan 0.000 0.457 563 S N 3.677 119.057 115.700 -0.533 0.000 2.617 563 S HA 0.052 4.521 4.470 -0.001 0.000 0.269 563 S C 1.248 175.239 174.600 -1.015 0.000 1.292 563 S CA -0.840 56.564 58.200 -1.326 0.000 1.010 563 S CB 1.096 63.812 63.200 -0.807 0.000 0.944 563 S HN 0.713 nan 8.310 nan 0.000 0.536 564 I N 1.589 121.389 120.570 -1.283 0.000 2.286 564 I HA -0.168 4.001 4.170 -0.001 0.000 0.248 564 I C 2.513 178.471 176.117 -0.265 0.000 1.115 564 I CA 1.812 62.730 61.300 -0.636 0.000 1.392 564 I CB -0.828 36.919 38.000 -0.420 0.000 1.065 564 I HN 0.915 nan 8.210 nan 0.000 0.418 565 E N 0.189 120.307 120.200 -0.137 0.000 2.150 565 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 565 E C 2.112 178.719 176.600 0.011 0.000 0.985 565 E CA 1.678 58.108 56.400 0.050 0.000 0.814 565 E CB -1.191 28.622 29.700 0.188 0.000 0.752 565 E HN 0.401 nan 8.360 nan 0.000 0.466 566 V N 1.869 121.753 119.914 -0.051 0.000 2.358 566 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 566 V C 2.692 178.814 176.094 0.048 0.000 1.047 566 V CA 1.355 63.660 62.300 0.007 0.000 1.035 566 V CB -0.555 31.209 31.823 -0.099 0.000 0.658 566 V HN 0.167 nan 8.190 nan 0.000 0.452 567 L N 0.147 121.325 121.223 -0.076 0.000 2.046 567 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 567 L C 2.307 179.297 176.870 0.201 0.000 1.077 567 L CA 2.036 56.849 54.840 -0.046 0.000 0.747 567 L CB -0.523 41.370 42.059 -0.277 0.000 0.896 567 L HN 0.444 nan 8.230 nan 0.000 0.432 568 I N -3.276 117.388 120.570 0.157 0.000 3.578 568 I HA 0.278 4.447 4.170 -0.001 0.000 0.295 568 I C 1.214 177.450 176.117 0.198 0.000 1.280 568 I CA 0.552 62.010 61.300 0.264 0.000 1.347 568 I CB -0.402 37.639 38.000 0.069 0.000 1.051 568 I HN 0.229 nan 8.210 nan 0.000 0.460 569 G N 1.929 110.838 108.800 0.181 0.000 2.256 569 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.272 569 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.272 569 G C 0.554 175.379 174.900 -0.125 0.000 1.076 569 G CA 0.145 45.197 45.100 -0.080 0.000 0.882 569 G HN 0.832 nan 8.290 nan 0.000 0.497 570 A N -0.220 122.574 122.820 -0.044 0.000 2.415 570 A HA 0.733 5.052 4.320 -0.001 0.000 0.248 570 A C 1.852 179.461 177.584 0.041 0.000 1.299 570 A CA 1.241 53.258 52.037 -0.034 0.000 0.899 570 A CB -0.310 18.653 19.000 -0.062 0.000 0.997 570 A HN 2.637 nan 8.150 nan 0.000 0.506 571 G N -0.830 108.013 108.800 0.070 0.000 2.787 571 G HA2 0.066 4.026 3.960 -0.001 0.000 0.685 571 G HA3 0.066 4.026 3.960 -0.001 0.000 0.685 571 G C -0.512 174.496 174.900 0.181 0.000 1.437 571 G CA -0.091 45.061 45.100 0.087 0.000 0.872 571 G HN 1.863 nan 8.290 nan 0.000 0.566 572 Y N -2.173 118.197 120.300 0.117 0.000 2.655 572 Y HA 0.909 5.458 4.550 -0.001 0.000 0.336 572 Y C 0.196 176.152 175.900 0.093 0.000 1.154 572 Y CA -0.390 57.750 58.100 0.066 0.000 1.055 572 Y CB 1.069 39.532 38.460 0.005 0.000 1.295 572 Y HN 1.462 nan 8.280 nan 0.000 0.465 573 S N -1.058 114.787 115.700 0.242 0.000 3.576 573 S HA 0.241 4.711 4.470 -0.001 0.000 0.321 573 S C 0.822 175.475 174.600 0.088 0.000 1.174 573 S CA -0.008 58.268 58.200 0.127 0.000 1.102 573 S CB 0.421 63.622 63.200 0.002 0.000 1.467 573 S HN 1.155 nan 8.310 nan 0.000 0.701 574 T N 0.280 114.774 114.554 -0.100 0.000 2.897 574 T HA 0.045 4.394 4.350 -0.001 0.000 0.271 574 T C -1.453 173.122 174.700 -0.207 0.000 1.084 574 T CA 1.427 63.293 62.100 -0.391 0.000 1.123 574 T CB -1.611 66.760 68.868 -0.828 0.000 0.865 574 T HN 0.297 nan 8.240 nan 0.000 0.496 575 P HA 0.205 nan 4.420 nan 0.000 0.223 575 P C 1.704 179.070 177.300 0.110 0.000 1.151 575 P CA 0.987 64.111 63.100 0.040 0.000 0.787 575 P CB -0.340 31.384 31.700 0.041 0.000 0.788 576 A N 0.075 122.954 122.820 0.098 0.000 1.933 576 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 576 A C 1.920 179.602 177.584 0.163 0.000 1.175 576 A CA 1.900 53.993 52.037 0.093 0.000 0.628 576 A CB -1.231 17.769 19.000 -0.001 0.000 0.814 576 A HN 0.091 nan 8.150 nan 0.000 0.444 577 D N -0.203 120.301 120.400 0.174 0.000 2.224 577 D HA -0.073 4.566 4.640 -0.001 0.000 0.205 577 D C 1.777 178.214 176.300 0.228 0.000 0.965 577 D CA 0.667 54.801 54.000 0.222 0.000 0.852 577 D CB -0.115 40.894 40.800 0.349 0.000 0.947 577 D HN 0.353 nan 8.370 nan 0.000 0.494 578 I N 0.135 120.844 120.570 0.232 0.000 2.333 578 I HA -0.170 3.999 4.170 -0.001 0.000 0.246 578 I C 2.350 178.579 176.117 0.186 0.000 1.106 578 I CA 0.522 61.931 61.300 0.182 0.000 1.411 578 I CB -1.047 37.039 38.000 0.142 0.000 1.082 578 I HN 0.239 nan 8.210 nan 0.000 0.420 579 W N 2.452 123.782 121.300 0.050 0.000 2.333 579 W HA -0.239 4.421 4.660 -0.000 0.000 0.316 579 W C 2.557 179.142 176.519 0.110 0.000 1.215 579 W CA 1.973 59.353 57.345 0.058 0.000 1.278 579 W CB -0.565 28.928 29.460 0.054 0.000 1.154 579 W HN 0.088 nan 8.180 nan 0.000 0.486 580 S N 0.551 116.540 115.700 0.481 0.000 2.374 580 S HA -0.230 4.240 4.470 -0.001 0.000 0.227 580 S C 1.682 176.436 174.600 0.257 0.000 1.037 580 S CA 2.487 60.931 58.200 0.406 0.000 1.024 580 S CB -0.845 62.534 63.200 0.299 0.000 0.861 580 S HN 0.321 nan 8.310 nan 0.000 0.456 581 T N 2.145 116.798 114.554 0.166 0.000 2.821 581 T HA -0.004 4.346 4.350 -0.001 0.000 0.267 581 T C 2.146 176.910 174.700 0.106 0.000 1.046 581 T CA 1.153 63.327 62.100 0.123 0.000 1.139 581 T CB -0.473 68.461 68.868 0.109 0.000 0.871 581 T HN 0.480 nan 8.240 nan 0.000 0.454 582 A N 0.749 123.574 122.820 0.008 0.000 1.902 582 A HA -0.116 4.204 4.320 -0.001 0.000 0.217 582 A C 2.701 180.240 177.584 -0.074 0.000 1.181 582 A CA 1.451 53.423 52.037 -0.109 0.000 0.623 582 A CB -1.344 17.475 19.000 -0.301 0.000 0.818 582 A HN 0.625 nan 8.150 nan 0.000 0.443 583 C N -1.007 118.270 119.300 -0.040 0.000 2.413 583 C HA -0.157 4.302 4.460 -0.001 0.000 0.276 583 C C 2.806 177.948 174.990 0.252 0.000 1.248 583 C CA 1.529 60.583 59.018 0.060 0.000 1.742 583 C CB -1.189 26.676 27.740 0.208 0.000 2.017 583 C HN 0.762 nan 8.230 nan 0.000 0.481 584 M N 1.074 120.866 119.600 0.321 0.000 2.200 584 M HA -0.037 4.443 4.480 -0.001 0.000 0.265 584 M C 2.258 178.708 176.300 0.250 0.000 1.066 584 M CA 1.845 57.335 55.300 0.316 0.000 1.127 584 M CB -0.285 32.432 32.600 0.195 0.000 1.379 584 M HN 0.307 nan 8.290 nan 0.000 0.420 585 A N 0.243 123.211 122.820 0.247 0.000 1.933 585 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 585 A C 1.926 179.759 177.584 0.415 0.000 1.175 585 A CA 1.501 53.734 52.037 0.327 0.000 0.628 585 A CB -1.185 18.046 19.000 0.386 0.000 0.814 585 A HN 0.704 nan 8.150 nan 0.000 0.444 586 F N 0.735 120.768 119.950 0.139 0.000 2.102 586 F HA -0.146 4.380 4.527 -0.001 0.000 0.298 586 F C 2.232 178.056 175.800 0.039 0.000 1.105 586 F CA 2.143 60.182 58.000 0.065 0.000 1.239 586 F CB -0.201 38.686 39.000 -0.189 0.000 0.991 586 F HN 0.424 nan 8.300 nan 0.000 0.474 587 E N 0.341 120.678 120.200 0.227 0.000 2.110 587 E HA -0.207 4.143 4.350 -0.001 0.000 0.193 587 E C 2.214 178.825 176.600 0.018 0.000 0.988 587 E CA 1.410 57.864 56.400 0.090 0.000 0.804 587 E CB -0.304 29.495 29.700 0.165 0.000 0.745 587 E HN 0.549 nan 8.360 nan 0.000 0.458 588 L N 0.133 121.404 121.223 0.080 0.000 2.141 588 L HA -0.083 4.257 4.340 -0.001 0.000 0.209 588 L C 2.482 179.350 176.870 -0.003 0.000 1.094 588 L CA 0.924 55.796 54.840 0.053 0.000 0.763 588 L CB -0.229 41.882 42.059 0.086 0.000 0.908 588 L HN 0.222 nan 8.230 nan 0.000 0.437 589 A N -0.747 122.061 122.820 -0.019 0.000 2.021 589 A HA -0.074 4.246 4.320 -0.001 0.000 0.216 589 A C 2.161 179.668 177.584 -0.128 0.000 1.163 589 A CA 1.553 53.561 52.037 -0.049 0.000 0.676 589 A CB -0.326 18.680 19.000 0.010 0.000 0.818 589 A HN 0.461 nan 8.150 nan 0.000 0.453 590 T N -6.782 107.571 114.554 -0.336 0.000 2.954 590 T HA 0.441 4.791 4.350 -0.001 0.000 0.252 590 T C 1.445 176.002 174.700 -0.238 0.000 0.983 590 T CA 1.094 62.875 62.100 -0.532 0.000 0.941 590 T CB 0.518 68.605 68.868 -1.303 0.000 1.141 590 T HN 1.593 nan 8.240 nan 0.000 0.500 591 G N 1.290 110.012 108.800 -0.129 0.000 2.217 591 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.246 591 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.246 591 G C -0.389 174.530 174.900 0.031 0.000 0.990 591 G CA 0.141 45.254 45.100 0.020 0.000 0.627 591 G HN 0.603 nan 8.290 nan 0.000 0.522 592 D N -0.191 120.196 120.400 -0.021 0.000 2.252 592 D HA 0.540 5.179 4.640 -0.001 0.000 0.245 592 D C 0.056 176.418 176.300 0.103 0.000 1.009 592 D CA -0.518 53.514 54.000 0.052 0.000 0.870 592 D CB 0.768 41.695 40.800 0.213 0.000 1.251 592 D HN 0.115 nan 8.370 nan 0.000 0.460 593 Y N 0.915 121.285 120.300 0.117 0.000 2.597 593 Y HA -0.074 4.475 4.550 -0.000 0.000 0.336 593 Y C 1.442 177.333 175.900 -0.015 0.000 1.216 593 Y CA -0.173 57.942 58.100 0.025 0.000 1.463 593 Y CB 0.474 38.882 38.460 -0.087 0.000 1.303 593 Y HN 0.295 nan 8.280 nan 0.000 0.576 594 L N 2.444 123.631 121.223 -0.059 0.000 2.072 594 L HA 0.080 4.420 4.340 -0.001 0.000 0.205 594 L C -0.309 176.078 176.870 -0.805 0.000 1.079 594 L CA 1.493 55.888 54.840 -0.743 0.000 0.752 594 L CB -0.225 41.139 42.059 -1.159 0.000 0.906 594 L HN 0.409 nan 8.230 nan 0.000 0.436 595 F N -0.460 119.372 119.950 -0.197 0.000 2.529 595 F HA 0.467 4.993 4.527 -0.001 0.000 0.320 595 F C 0.225 175.759 175.800 -0.443 0.000 1.118 595 F CA -0.874 56.950 58.000 -0.294 0.000 0.915 595 F CB 1.351 40.225 39.000 -0.210 0.000 1.161 595 F HN -0.112 nan 8.300 nan 0.000 0.445 596 E N 4.636 124.640 120.200 -0.328 0.000 3.544 596 E HA 0.235 4.585 4.350 -0.001 0.000 0.264 596 E C -2.802 173.434 176.600 -0.608 0.000 1.225 596 E CA -1.747 54.379 56.400 -0.457 0.000 1.045 596 E CB 0.946 30.499 29.700 -0.246 0.000 1.338 596 E HN 0.237 nan 8.360 nan 0.000 0.395 597 P HA 0.219 nan 4.420 nan 0.000 0.274 597 P C -0.791 176.129 177.300 -0.634 0.000 1.246 597 P CA -0.074 62.762 63.100 -0.440 0.000 0.795 597 P CB 1.203 32.725 31.700 -0.295 0.000 1.006 598 H N -2.033 117.064 119.070 0.046 0.000 2.980 598 H HA 0.355 4.910 4.556 -0.001 0.000 0.367 598 H C -0.222 175.201 175.328 0.159 0.000 1.206 598 H CA -0.673 55.416 56.048 0.070 0.000 1.126 598 H CB 1.379 31.185 29.762 0.073 0.000 1.838 598 H HN 0.249 nan 8.280 nan 0.000 0.552 599 S N 0.363 116.162 115.700 0.166 0.000 2.565 599 S HA 0.568 5.038 4.470 -0.001 0.000 0.274 599 S C 0.615 175.069 174.600 -0.244 0.000 1.309 599 S CA -0.485 57.713 58.200 -0.004 0.000 1.043 599 S CB 1.355 64.520 63.200 -0.058 0.000 0.939 599 S HN 0.800 nan 8.310 nan 0.000 0.504 600 G N 0.122 108.350 108.800 -0.954 0.000 2.597 600 G HA2 0.454 4.414 3.960 -0.001 0.000 0.317 600 G HA3 0.454 4.414 3.960 -0.001 0.000 0.317 600 G C 0.428 174.904 174.900 -0.707 0.000 1.230 600 G CA -0.652 43.641 45.100 -1.346 0.000 0.996 600 G HN 0.661 nan 8.290 nan 0.000 0.490 601 E N -0.602 119.325 120.200 -0.454 0.000 2.085 601 E HA -0.165 4.185 4.350 -0.001 0.000 0.194 601 E C 1.432 177.883 176.600 -0.249 0.000 0.994 601 E CA 2.276 58.523 56.400 -0.255 0.000 0.801 601 E CB 0.031 29.644 29.700 -0.145 0.000 0.743 601 E HN 0.488 nan 8.360 nan 0.000 0.453 602 D N -2.103 118.134 120.400 -0.272 0.000 2.423 602 D HA 0.072 4.711 4.640 -0.001 0.000 0.208 602 D C -0.519 175.636 176.300 -0.242 0.000 1.068 602 D CA 0.066 53.954 54.000 -0.187 0.000 0.860 602 D CB 0.295 41.075 40.800 -0.034 0.000 0.992 602 D HN 0.290 nan 8.370 nan 0.000 0.504 603 Y N -0.663 119.552 120.300 -0.142 0.000 2.549 603 Y HA 0.675 5.224 4.550 -0.001 0.000 0.339 603 Y C 0.185 176.044 175.900 -0.068 0.000 1.053 603 Y CA -1.684 56.345 58.100 -0.118 0.000 1.105 603 Y CB 0.644 39.087 38.460 -0.027 0.000 1.258 603 Y HN -0.173 nan 8.280 nan 0.000 0.478 604 S N 1.644 117.433 115.700 0.148 0.000 2.713 604 S HA 0.376 4.845 4.470 -0.001 0.000 0.277 604 S C 0.988 175.686 174.600 0.165 0.000 1.168 604 S CA -0.586 57.671 58.200 0.095 0.000 0.994 604 S CB 1.553 64.805 63.200 0.087 0.000 1.054 604 S HN 0.936 nan 8.310 nan 0.000 0.555 605 R N 0.015 120.561 120.500 0.076 0.000 2.092 605 R HA -0.093 4.246 4.340 -0.001 0.000 0.231 605 R C 1.178 177.478 176.300 0.001 0.000 1.119 605 R CA 1.731 57.863 56.100 0.053 0.000 0.970 605 R CB -0.533 29.765 30.300 -0.003 0.000 0.864 605 R HN 0.722 nan 8.270 nan 0.000 0.440 606 D N 0.391 120.751 120.400 -0.067 0.000 2.104 606 D HA -0.174 4.466 4.640 -0.001 0.000 0.194 606 D C 1.657 177.690 176.300 -0.444 0.000 0.994 606 D CA 1.271 55.120 54.000 -0.252 0.000 0.830 606 D CB -0.097 40.511 40.800 -0.321 0.000 0.959 606 D HN 0.363 nan 8.370 nan 0.000 0.452 607 E N 0.122 120.089 120.200 -0.388 0.000 2.051 607 E HA -0.194 4.156 4.350 -0.001 0.000 0.192 607 E C 1.622 178.098 176.600 -0.206 0.000 0.991 607 E CA 1.081 57.272 56.400 -0.348 0.000 0.799 607 E CB 0.008 29.672 29.700 -0.060 0.000 0.748 607 E HN 0.164 nan 8.360 nan 0.000 0.449 608 D N -0.616 119.740 120.400 -0.072 0.000 2.144 608 D HA -0.188 4.452 4.640 -0.001 0.000 0.199 608 D C 1.790 178.137 176.300 0.078 0.000 0.984 608 D CA 1.270 55.235 54.000 -0.058 0.000 0.834 608 D CB -0.043 40.821 40.800 0.106 0.000 0.955 608 D HN 0.269 nan 8.370 nan 0.000 0.465 609 H N -0.774 118.245 119.070 -0.085 0.000 2.321 609 H HA -0.038 4.518 4.556 -0.001 0.000 0.300 609 H C 2.148 177.383 175.328 -0.154 0.000 1.087 609 H CA 1.184 57.168 56.048 -0.106 0.000 1.319 609 H CB 0.061 29.706 29.762 -0.195 0.000 1.379 609 H HN 0.169 nan 8.280 nan 0.000 0.501 610 I N 0.445 120.951 120.570 -0.107 0.000 2.394 610 I HA -0.207 3.963 4.170 -0.001 0.000 0.251 610 I C 2.745 178.827 176.117 -0.057 0.000 1.136 610 I CA 0.721 61.931 61.300 -0.150 0.000 1.425 610 I CB -0.244 37.599 38.000 -0.262 0.000 1.079 610 I HN 0.371 nan 8.210 nan 0.000 0.425 611 A N 0.234 122.998 122.820 -0.094 0.000 1.898 611 A HA -0.220 4.099 4.320 -0.001 0.000 0.216 611 A C 2.195 179.724 177.584 -0.092 0.000 1.181 611 A CA 1.434 53.395 52.037 -0.127 0.000 0.620 611 A CB -0.846 17.999 19.000 -0.257 0.000 0.819 611 A HN 0.411 nan 8.150 nan 0.000 0.442 612 H N -0.766 118.336 119.070 0.052 0.000 2.457 612 H HA 0.032 4.587 4.556 -0.001 0.000 0.294 612 H C 2.033 177.502 175.328 0.235 0.000 1.064 612 H CA 1.415 57.558 56.048 0.159 0.000 1.330 612 H CB -0.059 29.839 29.762 0.226 0.000 1.395 612 H HN 0.475 nan 8.280 nan 0.000 0.541 613 I N 0.400 121.092 120.570 0.204 0.000 2.252 613 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 613 I C 2.312 178.536 176.117 0.178 0.000 1.102 613 I CA 0.892 62.284 61.300 0.153 0.000 1.385 613 I CB -0.070 37.919 38.000 -0.019 0.000 1.064 613 I HN 0.119 nan 8.210 nan 0.000 0.414 614 I N 0.429 121.071 120.570 0.121 0.000 2.252 614 I HA -0.258 3.912 4.170 -0.001 0.000 0.245 614 I C 2.364 178.540 176.117 0.098 0.000 1.102 614 I CA 1.370 62.731 61.300 0.101 0.000 1.385 614 I CB -0.348 37.699 38.000 0.078 0.000 1.064 614 I HN 0.219 nan 8.210 nan 0.000 0.414 615 E N 0.442 120.702 120.200 0.100 0.000 2.118 615 E HA -0.259 4.091 4.350 -0.001 0.000 0.195 615 E C 2.058 178.741 176.600 0.139 0.000 0.992 615 E CA 1.225 57.691 56.400 0.111 0.000 0.804 615 E CB -0.013 29.747 29.700 0.099 0.000 0.741 615 E HN 0.320 nan 8.360 nan 0.000 0.458 616 L N -0.289 121.024 121.223 0.150 0.000 2.202 616 L HA 0.018 4.358 4.340 -0.001 0.000 0.205 616 L C 1.672 178.569 176.870 0.045 0.000 1.083 616 L CA 1.230 56.117 54.840 0.079 0.000 0.790 616 L CB 0.326 42.432 42.059 0.079 0.000 0.942 616 L HN 0.041 nan 8.230 nan 0.000 0.452 617 L N -1.233 120.040 121.223 0.082 0.000 2.701 617 L HA 0.504 4.844 4.340 -0.001 0.000 0.238 617 L C 0.728 177.632 176.870 0.056 0.000 1.106 617 L CA 0.161 55.034 54.840 0.056 0.000 0.898 617 L CB 0.149 42.262 42.059 0.089 0.000 1.188 617 L HN 0.349 nan 8.230 nan 0.000 0.508 618 G N -0.210 108.631 108.800 0.067 0.000 2.603 618 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.686 618 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.686 618 G C -0.456 174.483 174.900 0.065 0.000 1.286 618 G CA -0.647 44.487 45.100 0.057 0.000 0.871 618 G HN -0.043 nan 8.290 nan 0.000 0.568 619 S N -0.584 115.148 115.700 0.053 0.000 2.554 619 S HA 0.251 4.721 4.470 -0.001 0.000 0.290 619 S C 1.034 175.669 174.600 0.059 0.000 1.309 619 S CA 0.344 58.575 58.200 0.052 0.000 1.047 619 S CB 0.205 63.425 63.200 0.035 0.000 0.828 619 S HN 0.622 nan 8.310 nan 0.000 0.509 620 I N 3.865 124.471 120.570 0.060 0.000 2.365 620 I HA 0.241 4.411 4.170 -0.001 0.000 0.291 620 I C -2.048 174.103 176.117 0.056 0.000 1.004 620 I CA -2.351 59.000 61.300 0.085 0.000 1.311 620 I CB 0.537 38.586 38.000 0.081 0.000 1.401 620 I HN 0.346 nan 8.210 nan 0.000 0.491 621 P HA 0.027 nan 4.420 nan 0.000 0.262 621 P C 0.448 177.797 177.300 0.083 0.000 1.182 621 P CA -0.012 63.139 63.100 0.085 0.000 0.761 621 P CB 0.606 32.358 31.700 0.086 0.000 0.795 622 R N 2.465 122.989 120.500 0.039 0.000 2.090 622 R HA -0.150 4.190 4.340 -0.001 0.000 0.228 622 R C 1.461 177.734 176.300 -0.045 0.000 1.110 622 R CA 1.405 57.473 56.100 -0.052 0.000 0.973 622 R CB -0.224 30.044 30.300 -0.054 0.000 0.869 622 R HN 0.567 nan 8.270 nan 0.000 0.440 623 H N -1.179 117.881 119.070 -0.018 0.000 2.389 623 H HA -0.097 4.459 4.556 -0.001 0.000 0.299 623 H C 1.425 176.761 175.328 0.012 0.000 1.081 623 H CA 1.900 57.941 56.048 -0.012 0.000 1.345 623 H CB -0.136 29.632 29.762 0.009 0.000 1.393 623 H HN 0.203 nan 8.280 nan 0.000 0.520 624 F N 1.046 121.011 119.950 0.026 0.000 2.146 624 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 624 F C 2.381 178.142 175.800 -0.066 0.000 1.096 624 F CA 1.147 59.137 58.000 -0.017 0.000 1.275 624 F CB -0.633 38.356 39.000 -0.019 0.000 1.008 624 F HN 0.107 nan 8.300 nan 0.000 0.480 625 A N 0.425 123.053 122.820 -0.320 0.000 2.024 625 A HA -0.107 4.213 4.320 -0.001 0.000 0.220 625 A C 2.154 179.443 177.584 -0.492 0.000 1.164 625 A CA 1.754 53.457 52.037 -0.556 0.000 0.643 625 A CB -1.073 17.532 19.000 -0.658 0.000 0.806 625 A HN 0.516 nan 8.150 nan 0.000 0.451 626 L N 0.112 121.131 121.223 -0.339 0.000 2.607 626 L HA 0.016 4.356 4.340 -0.001 0.000 0.228 626 L C 2.190 178.972 176.870 -0.147 0.000 1.123 626 L CA 0.738 55.454 54.840 -0.207 0.000 0.890 626 L CB 0.107 42.046 42.059 -0.200 0.000 1.103 626 L HN 0.511 nan 8.230 nan 0.000 0.468 627 S N -1.003 114.587 115.700 -0.184 0.000 2.607 627 S HA 0.088 4.558 4.470 -0.001 0.000 0.224 627 S C 0.947 175.469 174.600 -0.131 0.000 0.969 627 S CA 0.060 58.188 58.200 -0.119 0.000 0.927 627 S CB -0.241 62.919 63.200 -0.067 0.000 0.772 627 S HN 0.244 nan 8.310 nan 0.000 0.533 628 G N 1.281 109.988 108.800 -0.155 0.000 2.441 628 G HA2 0.481 4.441 3.960 -0.001 0.000 0.334 628 G HA3 0.481 4.441 3.960 -0.001 0.000 0.334 628 G C 0.342 175.135 174.900 -0.179 0.000 1.161 628 G CA -1.054 43.951 45.100 -0.158 0.000 0.935 628 G HN 0.334 nan 8.290 nan 0.000 0.488 629 K N -0.866 119.352 120.400 -0.304 0.000 2.504 629 K HA -0.008 4.312 4.320 -0.001 0.000 0.195 629 K C 0.279 176.618 176.600 -0.434 0.000 1.036 629 K CA 1.120 57.173 56.287 -0.389 0.000 0.984 629 K CB -0.061 32.161 32.500 -0.462 0.000 0.788 629 K HN 0.470 nan 8.250 nan 0.000 0.488 630 Y N 0.662 120.912 120.300 -0.084 0.000 2.467 630 Y HA 0.290 4.840 4.550 -0.001 0.000 0.250 630 Y C 1.948 177.654 175.900 -0.323 0.000 1.155 630 Y CA -0.815 57.161 58.100 -0.206 0.000 1.249 630 Y CB 0.501 38.896 38.460 -0.109 0.000 1.146 630 Y HN 0.006 nan 8.280 nan 0.000 0.524 631 S N 0.285 115.978 115.700 -0.012 0.000 2.383 631 S HA -0.224 4.245 4.470 -0.001 0.000 0.229 631 S C 2.116 176.740 174.600 0.039 0.000 1.030 631 S CA 1.413 59.685 58.200 0.119 0.000 1.002 631 S CB -0.157 63.099 63.200 0.094 0.000 0.829 631 S HN 0.432 nan 8.310 nan 0.000 0.467 632 R N 0.887 121.347 120.500 -0.067 0.000 2.280 632 R HA 0.015 4.355 4.340 -0.001 0.000 0.207 632 R C 1.737 177.938 176.300 -0.166 0.000 1.043 632 R CA 0.695 56.754 56.100 -0.068 0.000 1.006 632 R CB 0.016 30.281 30.300 -0.059 0.000 0.885 632 R HN 0.504 nan 8.270 nan 0.000 0.467 633 E N -0.779 119.198 120.200 -0.373 0.000 2.152 633 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 633 E C 0.962 177.332 176.600 -0.383 0.000 0.983 633 E CA 0.979 57.101 56.400 -0.463 0.000 0.818 633 E CB 0.107 29.348 29.700 -0.766 0.000 0.758 633 E HN 0.315 nan 8.360 nan 0.000 0.467 634 F N -0.707 119.136 119.950 -0.178 0.000 2.500 634 F HA 0.218 4.744 4.527 -0.001 0.000 0.285 634 F C 0.743 176.162 175.800 -0.635 0.000 1.088 634 F CA -0.106 57.618 58.000 -0.460 0.000 1.432 634 F CB -0.067 38.479 39.000 -0.757 0.000 1.131 634 F HN -0.192 nan 8.300 nan 0.000 0.582 635 F N 1.076 121.078 119.950 0.086 0.000 2.507 635 F HA 0.377 4.903 4.527 -0.001 0.000 0.327 635 F C 0.382 176.157 175.800 -0.041 0.000 1.068 635 F CA -1.659 56.348 58.000 0.012 0.000 0.965 635 F CB 0.524 39.527 39.000 0.005 0.000 1.192 635 F HN -0.168 nan 8.300 nan 0.000 0.476 636 N N 0.479 119.265 118.700 0.143 0.000 2.447 636 N HA 0.309 5.048 4.740 -0.001 0.000 0.271 636 N C 0.881 176.420 175.510 0.049 0.000 1.226 636 N CA -0.747 52.335 53.050 0.054 0.000 0.980 636 N CB 0.439 38.932 38.487 0.009 0.000 1.206 636 N HN 0.627 nan 8.380 nan 0.000 0.558 637 R N -0.297 120.206 120.500 0.005 0.000 2.270 637 R HA -0.260 4.080 4.340 -0.001 0.000 0.260 637 R C 1.269 177.546 176.300 -0.039 0.000 1.127 637 R CA 2.355 58.441 56.100 -0.023 0.000 0.969 637 R CB -0.158 30.128 30.300 -0.023 0.000 0.918 637 R HN 0.626 nan 8.270 nan 0.000 0.455 638 R N -1.716 118.772 120.500 -0.021 0.000 2.317 638 R HA 0.101 4.440 4.340 -0.001 0.000 0.208 638 R C 1.091 177.370 176.300 -0.036 0.000 0.914 638 R CA 0.528 56.610 56.100 -0.031 0.000 1.060 638 R CB 0.837 31.129 30.300 -0.013 0.000 1.015 638 R HN 0.568 nan 8.270 nan 0.000 0.498 639 G N 1.182 109.967 108.800 -0.024 0.000 2.176 639 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.232 639 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.232 639 G C -0.299 174.654 174.900 0.089 0.000 0.986 639 G CA -0.391 44.667 45.100 -0.071 0.000 0.643 639 G HN 0.361 nan 8.290 nan 0.000 0.522 640 E N 0.361 120.643 120.200 0.137 0.000 2.259 640 E HA 0.537 4.887 4.350 -0.001 0.000 0.281 640 E C 0.839 177.568 176.600 0.215 0.000 1.027 640 E CA -0.667 55.823 56.400 0.150 0.000 0.838 640 E CB 1.167 30.904 29.700 0.062 0.000 1.066 640 E HN 0.335 nan 8.360 nan 0.000 0.401 641 L N 3.872 125.210 121.223 0.191 0.000 2.578 641 L HA -0.072 4.268 4.340 -0.001 0.000 0.279 641 L C 1.755 178.589 176.870 -0.060 0.000 1.227 641 L CA 0.416 55.263 54.840 0.011 0.000 0.900 641 L CB 0.232 42.279 42.059 -0.021 0.000 1.144 641 L HN 0.563 nan 8.230 nan 0.000 0.496 642 R N 1.544 121.936 120.500 -0.179 0.000 2.090 642 R HA -0.101 4.239 4.340 -0.001 0.000 0.228 642 R C 1.135 177.236 176.300 -0.331 0.000 1.110 642 R CA 1.467 57.361 56.100 -0.344 0.000 0.973 642 R CB -0.033 29.853 30.300 -0.691 0.000 0.869 642 R HN 0.714 nan 8.270 nan 0.000 0.440 643 H N -1.405 117.674 119.070 0.017 0.000 2.800 643 H HA 0.285 4.840 4.556 -0.001 0.000 0.257 643 H C 0.129 175.472 175.328 0.024 0.000 0.967 643 H CA -0.207 55.867 56.048 0.043 0.000 1.192 643 H CB 0.987 30.803 29.762 0.090 0.000 1.441 643 H HN -0.081 nan 8.280 nan 0.000 0.461 644 I N 2.752 123.363 120.570 0.068 0.000 2.306 644 I HA 0.089 4.258 4.170 -0.001 0.000 0.288 644 I C 0.445 176.547 176.117 -0.025 0.000 1.036 644 I CA -0.104 61.179 61.300 -0.029 0.000 1.221 644 I CB 1.330 39.236 38.000 -0.157 0.000 1.385 644 I HN 0.272 nan 8.210 nan 0.000 0.472 645 T N 0.141 114.691 114.554 -0.007 0.000 3.085 645 T HA 0.256 4.605 4.350 -0.001 0.000 0.264 645 T C 0.449 175.143 174.700 -0.009 0.000 1.019 645 T CA -0.264 61.834 62.100 -0.003 0.000 0.910 645 T CB 0.050 68.923 68.868 0.009 0.000 1.059 645 T HN 0.468 nan 8.240 nan 0.000 0.542 646 K N 1.377 121.763 120.400 -0.023 0.000 2.413 646 K HA 0.806 5.125 4.320 -0.001 0.000 0.257 646 K C -1.044 175.528 176.600 -0.046 0.000 0.946 646 K CA -0.797 55.474 56.287 -0.026 0.000 0.823 646 K CB 0.933 33.420 32.500 -0.022 0.000 1.109 646 K HN 0.433 nan 8.250 nan 0.000 0.427 647 L N 1.526 122.729 121.223 -0.033 0.000 2.408 647 L HA 0.568 4.908 4.340 -0.001 0.000 0.268 647 L C -0.181 176.678 176.870 -0.017 0.000 0.986 647 L CA -1.019 53.798 54.840 -0.039 0.000 0.820 647 L CB 2.706 44.751 42.059 -0.024 0.000 1.303 647 L HN 0.720 nan 8.230 nan 0.000 0.411 648 K N 3.838 124.230 120.400 -0.013 0.000 2.530 648 K HA 0.423 4.743 4.320 -0.001 0.000 0.230 648 K C -2.490 174.145 176.600 0.059 0.000 1.002 648 K CA -1.624 54.665 56.287 0.003 0.000 1.014 648 K CB 1.267 33.750 32.500 -0.029 0.000 1.286 648 K HN 0.194 nan 8.250 nan 0.000 0.480 649 P HA -0.078 nan 4.420 nan 0.000 0.264 649 P C -1.357 176.081 177.300 0.230 0.000 1.183 649 P CA 0.034 63.210 63.100 0.126 0.000 0.763 649 P CB 0.270 32.025 31.700 0.092 0.000 0.807 650 W N 3.891 125.203 121.300 0.020 0.000 2.680 650 W HA 0.288 4.948 4.660 -0.000 0.000 0.305 650 W C -0.510 176.019 176.519 0.016 0.000 1.033 650 W CA -0.820 56.537 57.345 0.020 0.000 1.242 650 W CB 0.611 30.083 29.460 0.019 0.000 1.138 650 W HN 0.376 nan 8.180 nan 0.000 0.358 651 S N 3.173 118.938 115.700 0.109 0.000 2.584 651 S HA 0.088 4.558 4.470 -0.001 0.000 0.270 651 S C 0.959 175.438 174.600 -0.202 0.000 1.346 651 S CA -0.345 57.839 58.200 -0.026 0.000 1.018 651 S CB 1.297 64.522 63.200 0.043 0.000 0.899 651 S HN 0.563 nan 8.310 nan 0.000 0.542 652 L N 1.299 122.402 121.223 -0.199 0.000 2.043 652 L HA 0.001 4.340 4.340 -0.001 0.000 0.212 652 L C 2.029 178.775 176.870 -0.206 0.000 1.075 652 L CA 1.784 56.456 54.840 -0.281 0.000 0.752 652 L CB -1.452 40.440 42.059 -0.277 0.000 0.891 652 L HN 0.881 nan 8.230 nan 0.000 0.432 653 F N 0.399 120.227 119.950 -0.204 0.000 2.095 653 F HA -0.259 4.268 4.527 -0.001 0.000 0.298 653 F C 2.219 177.937 175.800 -0.136 0.000 1.104 653 F CA 2.116 60.031 58.000 -0.142 0.000 1.232 653 F CB -0.316 38.633 39.000 -0.084 0.000 0.987 653 F HN 0.215 nan 8.300 nan 0.000 0.475 654 D N -0.091 120.301 120.400 -0.013 0.000 2.178 654 D HA -0.130 4.509 4.640 -0.001 0.000 0.202 654 D C 2.570 178.743 176.300 -0.211 0.000 0.974 654 D CA 1.295 55.281 54.000 -0.024 0.000 0.841 654 D CB -0.475 40.477 40.800 0.253 0.000 0.953 654 D HN 0.255 nan 8.370 nan 0.000 0.478 655 V N 1.388 120.932 119.914 -0.618 0.000 2.255 655 V HA -0.245 3.875 4.120 -0.001 0.000 0.247 655 V C 2.708 178.640 176.094 -0.271 0.000 1.051 655 V CA 1.295 63.137 62.300 -0.762 0.000 1.018 655 V CB -0.532 30.782 31.823 -0.849 0.000 0.641 655 V HN 0.173 nan 8.190 nan 0.000 0.445 656 L N -0.573 120.460 121.223 -0.315 0.000 2.042 656 L HA -0.177 4.163 4.340 -0.001 0.000 0.210 656 L C 2.403 179.123 176.870 -0.251 0.000 1.076 656 L CA 1.309 55.888 54.840 -0.435 0.000 0.749 656 L CB -0.683 40.903 42.059 -0.788 0.000 0.893 656 L HN 0.202 nan 8.230 nan 0.000 0.432 657 V N -0.594 119.145 119.914 -0.292 0.000 2.346 657 V HA -0.193 3.926 4.120 -0.001 0.000 0.244 657 V C 2.263 178.370 176.094 0.023 0.000 1.037 657 V CA 1.664 63.886 62.300 -0.131 0.000 1.029 657 V CB -0.336 31.285 31.823 -0.337 0.000 0.663 657 V HN 0.411 nan 8.190 nan 0.000 0.454 658 E N -0.116 120.109 120.200 0.042 0.000 2.122 658 E HA -0.158 4.192 4.350 -0.001 0.000 0.190 658 E C 2.173 178.835 176.600 0.104 0.000 0.977 658 E CA 0.905 57.385 56.400 0.132 0.000 0.820 658 E CB 0.024 29.884 29.700 0.267 0.000 0.770 658 E HN 0.484 nan 8.360 nan 0.000 0.462 659 K N -0.205 120.216 120.400 0.034 0.000 2.211 659 K HA -0.033 4.287 4.320 -0.001 0.000 0.201 659 K C 0.766 177.096 176.600 -0.449 0.000 1.052 659 K CA 0.797 56.959 56.287 -0.208 0.000 0.973 659 K CB 0.291 32.568 32.500 -0.372 0.000 0.766 659 K HN 0.078 nan 8.250 nan 0.000 0.466 660 Y N -0.638 119.695 120.300 0.054 0.000 2.481 660 Y HA 0.313 4.863 4.550 -0.000 0.000 0.247 660 Y C 0.962 177.011 175.900 0.249 0.000 1.151 660 Y CA -0.044 58.137 58.100 0.134 0.000 1.238 660 Y CB 1.250 39.770 38.460 0.099 0.000 1.179 660 Y HN 0.228 nan 8.280 nan 0.000 0.524 661 G N -0.301 108.664 108.800 0.276 0.000 2.203 661 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.263 661 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.263 661 G C -0.169 174.925 174.900 0.323 0.000 1.012 661 G CA -0.131 45.116 45.100 0.245 0.000 0.749 661 G HN 0.252 nan 8.290 nan 0.000 0.512 662 W N 0.388 121.729 121.300 0.069 0.000 2.181 662 W HA 0.486 5.146 4.660 -0.000 0.000 0.335 662 W C -1.455 175.107 176.519 0.071 0.000 1.310 662 W CA -1.806 55.567 57.345 0.047 0.000 1.226 662 W CB -0.207 29.268 29.460 0.024 0.000 1.155 662 W HN 0.059 nan 8.180 nan 0.000 0.565 663 P HA -0.026 nan 4.420 nan 0.000 0.269 663 P C 0.726 178.225 177.300 0.333 0.000 1.209 663 P CA 0.353 63.566 63.100 0.188 0.000 0.776 663 P CB 0.510 32.254 31.700 0.073 0.000 0.876 664 H N 0.386 119.564 119.070 0.180 0.000 2.319 664 H HA -0.215 4.341 4.556 -0.001 0.000 0.299 664 H C 1.697 177.236 175.328 0.350 0.000 1.092 664 H CA 1.103 57.314 56.048 0.271 0.000 1.302 664 H CB 0.104 30.058 29.762 0.320 0.000 1.373 664 H HN 0.485 nan 8.280 nan 0.000 0.497 665 E N 1.243 121.674 120.200 0.385 0.000 2.058 665 E HA -0.160 4.190 4.350 -0.001 0.000 0.194 665 E C 1.550 178.347 176.600 0.329 0.000 0.997 665 E CA 1.700 58.284 56.400 0.306 0.000 0.801 665 E CB -0.225 29.594 29.700 0.198 0.000 0.746 665 E HN 0.381 nan 8.360 nan 0.000 0.450 666 D N -0.316 120.270 120.400 0.309 0.000 2.149 666 D HA -0.124 4.516 4.640 -0.001 0.000 0.198 666 D C 1.723 178.390 176.300 0.611 0.000 0.990 666 D CA 1.674 55.894 54.000 0.368 0.000 0.839 666 D CB -0.400 40.521 40.800 0.201 0.000 0.948 666 D HN 0.333 nan 8.370 nan 0.000 0.460 667 A N 0.746 123.916 122.820 0.584 0.000 1.898 667 A HA 0.045 4.364 4.320 -0.001 0.000 0.216 667 A C 2.278 180.111 177.584 0.415 0.000 1.181 667 A CA 1.908 54.181 52.037 0.393 0.000 0.620 667 A CB -0.880 18.087 19.000 -0.056 0.000 0.819 667 A HN 0.220 nan 8.150 nan 0.000 0.442 668 A N -0.634 122.515 122.820 0.549 0.000 1.908 668 A HA -0.256 4.063 4.320 -0.001 0.000 0.218 668 A C 2.133 179.917 177.584 0.333 0.000 1.181 668 A CA 1.846 54.158 52.037 0.459 0.000 0.627 668 A CB -0.620 18.594 19.000 0.357 0.000 0.818 668 A HN 0.649 nan 8.150 nan 0.000 0.445 669 Q N -2.262 117.769 119.800 0.386 0.000 2.119 669 Q HA -0.105 4.234 4.340 -0.001 0.000 0.201 669 Q C 1.900 178.111 176.000 0.352 0.000 0.972 669 Q CA 1.414 57.471 55.803 0.424 0.000 0.847 669 Q CB -0.207 28.836 28.738 0.509 0.000 0.903 669 Q HN 0.712 nan 8.270 nan 0.000 0.433 670 F N 0.838 120.843 119.950 0.092 0.000 2.187 670 F HA -0.097 4.430 4.527 -0.001 0.000 0.295 670 F C 2.101 177.760 175.800 -0.235 0.000 1.091 670 F CA 1.282 59.095 58.000 -0.311 0.000 1.308 670 F CB -0.536 38.456 39.000 -0.014 0.000 1.030 670 F HN -0.078 nan 8.300 nan 0.000 0.487 671 T N 0.333 114.843 114.554 -0.072 0.000 2.652 671 T HA -0.206 4.144 4.350 -0.001 0.000 0.267 671 T C 1.456 176.079 174.700 -0.128 0.000 1.039 671 T CA 1.844 63.851 62.100 -0.155 0.000 1.153 671 T CB -0.466 68.419 68.868 0.029 0.000 0.863 671 T HN 0.162 nan 8.240 nan 0.000 0.428 672 D N 0.353 120.763 120.400 0.016 0.000 2.190 672 D HA -0.085 4.555 4.640 -0.001 0.000 0.200 672 D C 1.581 177.880 176.300 -0.000 0.000 0.992 672 D CA 0.785 54.835 54.000 0.083 0.000 0.854 672 D CB -0.394 40.546 40.800 0.233 0.000 0.936 672 D HN 0.396 nan 8.370 nan 0.000 0.462 673 F N 0.505 120.227 119.950 -0.380 0.000 2.234 673 F HA 0.056 4.583 4.527 -0.000 0.000 0.296 673 F C 1.960 177.426 175.800 -0.556 0.000 1.089 673 F CA 0.722 58.275 58.000 -0.746 0.000 1.343 673 F CB -0.003 38.501 39.000 -0.827 0.000 1.040 673 F HN -0.124 nan 8.300 nan 0.000 0.498 674 L N -0.409 120.479 121.223 -0.557 0.000 2.131 674 L HA -0.144 4.195 4.340 -0.001 0.000 0.206 674 L C 2.391 178.988 176.870 -0.455 0.000 1.087 674 L CA 0.233 54.716 54.840 -0.595 0.000 0.767 674 L CB -0.565 41.105 42.059 -0.648 0.000 0.917 674 L HN 0.100 nan 8.230 nan 0.000 0.441 675 I N 0.646 121.015 120.570 -0.336 0.000 2.163 675 I HA -0.187 3.983 4.170 -0.001 0.000 0.243 675 I C -0.014 175.988 176.117 -0.193 0.000 1.085 675 I CA 1.914 63.075 61.300 -0.231 0.000 1.347 675 I CB -2.248 35.664 38.000 -0.148 0.000 1.044 675 I HN 0.161 nan 8.210 nan 0.000 0.408 676 P HA -0.138 nan 4.420 nan 0.000 0.218 676 P C 1.980 179.189 177.300 -0.151 0.000 1.148 676 P CA 1.551 64.569 63.100 -0.136 0.000 0.822 676 P CB -0.081 31.549 31.700 -0.117 0.000 0.784 677 M N -2.150 117.298 119.600 -0.253 0.000 2.492 677 M HA 0.010 4.490 4.480 -0.001 0.000 0.262 677 M C 1.187 177.389 176.300 -0.164 0.000 1.090 677 M CA 1.157 56.328 55.300 -0.215 0.000 1.110 677 M CB -0.237 32.157 32.600 -0.342 0.000 1.407 677 M HN -0.089 nan 8.290 nan 0.000 0.470 678 L N -0.677 120.409 121.223 -0.228 0.000 2.857 678 L HA 0.194 4.534 4.340 -0.001 0.000 0.249 678 L C 0.355 177.227 176.870 0.004 0.000 1.172 678 L CA -0.417 54.258 54.840 -0.276 0.000 0.980 678 L CB 0.092 41.831 42.059 -0.533 0.000 1.299 678 L HN 0.020 nan 8.230 nan 0.000 0.535 679 E N 1.093 121.302 120.200 0.016 0.000 2.765 679 E HA -0.122 4.228 4.350 -0.001 0.000 0.256 679 E C 0.919 177.599 176.600 0.133 0.000 0.935 679 E CA 0.591 57.017 56.400 0.043 0.000 0.954 679 E CB 0.765 30.459 29.700 -0.011 0.000 0.908 679 E HN 0.313 nan 8.360 nan 0.000 0.500 680 M N 1.847 121.495 119.600 0.081 0.000 2.123 680 M HA -0.090 4.390 4.480 -0.001 0.000 0.263 680 M C 0.805 176.895 176.300 -0.350 0.000 1.069 680 M CA 0.858 56.188 55.300 0.050 0.000 1.133 680 M CB 0.180 32.848 32.600 0.113 0.000 1.356 680 M HN 0.124 nan 8.290 nan 0.000 0.415 681 V N 2.605 122.203 119.914 -0.527 0.000 2.415 681 V HA 0.016 4.136 4.120 -0.001 0.000 0.267 681 V C -1.577 174.284 176.094 -0.389 0.000 1.042 681 V CA -0.743 61.069 62.300 -0.814 0.000 1.000 681 V CB 0.097 31.588 31.823 -0.553 0.000 1.015 681 V HN 0.149 nan 8.190 nan 0.000 0.478 682 P HA -0.136 nan 4.420 nan 0.000 0.216 682 P C 1.300 178.558 177.300 -0.071 0.000 1.150 682 P CA 0.952 63.992 63.100 -0.100 0.000 0.843 682 P CB 0.355 32.039 31.700 -0.026 0.000 0.787 683 E N -0.223 119.923 120.200 -0.090 0.000 2.204 683 E HA -0.150 4.200 4.350 -0.001 0.000 0.195 683 E C 1.613 178.182 176.600 -0.052 0.000 0.990 683 E CA 1.176 57.542 56.400 -0.056 0.000 0.821 683 E CB -0.667 29.001 29.700 -0.054 0.000 0.750 683 E HN 0.345 nan 8.360 nan 0.000 0.477 684 K N -0.041 120.314 120.400 -0.075 0.000 2.379 684 K HA 0.107 4.426 4.320 -0.001 0.000 0.194 684 K C 0.777 177.355 176.600 -0.037 0.000 1.031 684 K CA -0.228 56.025 56.287 -0.057 0.000 1.037 684 K CB 0.371 32.825 32.500 -0.078 0.000 0.824 684 K HN -0.055 nan 8.250 nan 0.000 0.516 685 R N 1.260 121.743 120.500 -0.029 0.000 2.643 685 R HA 0.168 4.508 4.340 -0.001 0.000 0.270 685 R C -0.527 175.773 176.300 0.000 0.000 1.061 685 R CA -0.151 55.946 56.100 -0.005 0.000 1.107 685 R CB 0.575 30.893 30.300 0.030 0.000 0.999 685 R HN 0.021 nan 8.270 nan 0.000 0.460 686 A N 2.741 125.555 122.820 -0.011 0.000 2.511 686 A HA 0.119 4.438 4.320 -0.001 0.000 0.242 686 A C 0.267 177.870 177.584 0.032 0.000 1.069 686 A CA 0.226 52.263 52.037 0.000 0.000 0.763 686 A CB 0.125 19.102 19.000 -0.039 0.000 1.001 686 A HN 0.880 nan 8.150 nan 0.000 0.498 687 S N 1.895 117.627 115.700 0.054 0.000 2.617 687 S HA 0.470 4.939 4.470 -0.001 0.000 0.259 687 S C 1.366 176.034 174.600 0.113 0.000 1.301 687 S CA -0.103 58.153 58.200 0.093 0.000 0.984 687 S CB 0.934 64.188 63.200 0.091 0.000 0.954 687 S HN 1.638 nan 8.310 nan 0.000 0.572 688 A N 1.435 124.352 122.820 0.162 0.000 1.877 688 A HA 0.137 4.456 4.320 -0.001 0.000 0.216 688 A C 2.252 179.913 177.584 0.128 0.000 1.186 688 A CA 1.732 53.854 52.037 0.142 0.000 0.620 688 A CB -1.922 17.155 19.000 0.129 0.000 0.822 688 A HN 1.185 nan 8.150 nan 0.000 0.443 689 G N -0.545 108.328 108.800 0.122 0.000 2.440 689 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.218 689 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.218 689 G C 1.425 176.396 174.900 0.118 0.000 1.154 689 G CA 1.130 46.298 45.100 0.113 0.000 0.767 689 G HN 0.653 nan 8.290 nan 0.000 0.552 690 E N -0.546 119.719 120.200 0.108 0.000 2.058 690 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 690 E C 2.666 179.362 176.600 0.160 0.000 0.997 690 E CA 1.189 57.656 56.400 0.112 0.000 0.801 690 E CB -0.271 29.478 29.700 0.082 0.000 0.746 690 E HN 0.425 nan 8.360 nan 0.000 0.450 691 C N 0.557 119.942 119.300 0.142 0.000 2.398 691 C HA -0.162 4.298 4.460 -0.001 0.000 0.276 691 C C 2.540 177.750 174.990 0.367 0.000 1.222 691 C CA 0.641 59.778 59.018 0.198 0.000 1.746 691 C CB -0.957 26.849 27.740 0.110 0.000 2.039 691 C HN 0.401 nan 8.230 nan 0.000 0.470 692 L N -0.172 121.207 121.223 0.261 0.000 2.275 692 L HA -0.076 4.264 4.340 -0.001 0.000 0.215 692 L C 2.551 179.549 176.870 0.213 0.000 1.119 692 L CA 1.241 56.221 54.840 0.233 0.000 0.790 692 L CB -0.479 41.675 42.059 0.158 0.000 0.919 692 L HN 0.346 nan 8.230 nan 0.000 0.443 693 R N -1.910 118.713 120.500 0.206 0.000 2.317 693 R HA 0.056 4.396 4.340 -0.001 0.000 0.208 693 R C 0.568 176.986 176.300 0.198 0.000 0.914 693 R CA -0.203 55.994 56.100 0.162 0.000 1.060 693 R CB -0.026 30.342 30.300 0.113 0.000 1.015 693 R HN 0.247 nan 8.270 nan 0.000 0.498 694 H N 1.617 120.818 119.070 0.219 0.000 2.815 694 H HA 0.034 4.589 4.556 -0.001 0.000 0.350 694 H C -1.684 173.800 175.328 0.260 0.000 1.080 694 H CA -1.535 54.677 56.048 0.274 0.000 1.433 694 H CB 1.567 31.596 29.762 0.445 0.000 1.432 694 H HN -0.190 nan 8.280 nan 0.000 0.592 695 P HA -0.178 nan 4.420 nan 0.000 0.217 695 P C 1.352 178.870 177.300 0.363 0.000 1.148 695 P CA 1.311 64.526 63.100 0.192 0.000 0.828 695 P CB -0.183 31.565 31.700 0.080 0.000 0.783 696 W N -0.000 121.566 121.300 0.444 0.000 2.392 696 W HA -0.055 4.606 4.660 0.001 0.000 0.279 696 W C 1.219 177.710 176.519 -0.048 0.000 1.225 696 W CA 1.291 58.714 57.345 0.130 0.000 1.233 696 W CB -0.447 28.995 29.460 -0.030 0.000 1.122 696 W HN -0.165 nan 8.180 nan 0.000 0.561 697 L N 0.529 121.826 121.223 0.124 0.000 2.818 697 L HA 0.224 4.563 4.340 -0.001 0.000 0.243 697 L C 0.666 177.535 176.870 -0.002 0.000 1.185 697 L CA 0.122 54.935 54.840 -0.044 0.000 0.988 697 L CB -0.540 41.557 42.059 0.064 0.000 1.292 697 L HN -0.028 nan 8.230 nan 0.000 0.519 698 N N -0.152 118.564 118.700 0.028 0.000 2.240 698 N HA 0.309 5.049 4.740 -0.001 0.000 0.240 698 N C 0.183 175.686 175.510 -0.010 0.000 1.277 698 N CA 0.396 53.455 53.050 0.014 0.000 0.873 698 N CB 1.510 40.027 38.487 0.050 0.000 1.222 698 N HN 0.345 nan 8.380 nan 0.000 0.507 699 S N 0.000 115.673 115.700 -0.045 0.000 2.498 699 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 699 S CA 0.000 58.170 58.200 -0.051 0.000 1.107 699 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 699 S HN 0.000 nan 8.310 nan 0.000 0.517