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 1zwx_1_A DATA FIRST_RESID 41 DATA SEQUENCE YPGNFKITSH NVYLFSRNIY PNWGQMHRAD LIAQADYMKN NDVVILNEAF DATA SEQUENCE DTSASHRLLN NLREMYPHQT PVIGRSKHGW DKTEGXXXXX ALEDGGVAVV DATA SEQUENCE SQWPIVEKSQ HIFQRGGGAD RLSNKGFAYV KIMKNGKPYH IIGTHTQADD DATA SEQUENCE SLISKDTSRA IRAEQMQEIQ TFIAKKNIPK DEIIFIGGDL NVNYGTDEYH DATA SEQUENCE DMLKLLNVSS PANFNGQMAT WDPTTNSMLK ESYPKAAPEY LDYIFVENGH DATA SEQUENCE ARPHSWHNKV LHTKSPQWSV KSWFKTYTYQ DFSDHYPVVG FTD 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 41 Y HA 0.000 nan 4.550 nan 0.000 0.201 41 Y C 0.000 175.937 175.900 0.061 0.000 1.272 41 Y CA 0.000 58.134 58.100 0.056 0.000 1.940 41 Y CB 0.000 38.438 38.460 -0.036 0.000 1.050 42 P HA 0.240 nan 4.420 nan 0.000 0.222 42 P C 0.823 178.279 177.300 0.260 0.000 1.153 42 P CA 1.590 64.555 63.100 -0.225 0.000 0.798 42 P CB 0.324 31.955 31.700 -0.115 0.000 0.796 43 G N 1.174 110.118 108.800 0.240 0.000 2.512 43 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.240 43 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.240 43 G C -0.204 174.888 174.900 0.320 0.000 1.246 43 G CA 0.006 45.269 45.100 0.271 0.000 0.919 43 G HN 0.551 nan 8.290 nan 0.000 0.577 44 N N 0.964 119.835 118.700 0.285 0.000 3.124 44 N HA 0.469 5.209 4.740 -0.000 0.000 0.284 44 N C -0.893 174.794 175.510 0.296 0.000 1.209 44 N CA -0.250 52.962 53.050 0.270 0.000 1.149 44 N CB -0.759 37.839 38.487 0.185 0.000 1.434 44 N HN 0.434 nan 8.380 nan 0.000 0.529 45 F N 1.512 121.586 119.950 0.207 0.000 2.421 45 F HA 0.462 4.989 4.527 -0.000 0.000 0.337 45 F C 0.154 176.088 175.800 0.224 0.000 1.105 45 F CA -0.744 57.332 58.000 0.127 0.000 1.049 45 F CB 1.120 40.178 39.000 0.098 0.000 1.139 45 F HN 0.109 nan 8.300 nan 0.000 0.479 46 K N 6.741 126.993 120.400 -0.246 0.000 2.507 46 K HA 0.634 4.954 4.320 -0.000 0.000 0.251 46 K C -1.854 174.608 176.600 -0.230 0.000 0.943 46 K CA -0.469 55.779 56.287 -0.065 0.000 0.794 46 K CB 1.337 33.816 32.500 -0.034 0.000 1.188 46 K HN 0.682 nan 8.250 nan 0.000 0.428 47 I N 2.597 123.141 120.570 -0.043 0.000 2.498 47 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 47 I C -0.616 175.497 176.117 -0.007 0.000 1.032 47 I CA -0.798 60.461 61.300 -0.067 0.000 1.073 47 I CB 2.512 40.503 38.000 -0.015 0.000 1.251 47 I HN 0.524 nan 8.210 nan 0.000 0.426 48 T N 3.556 118.083 114.554 -0.045 0.000 2.797 48 T HA 0.372 4.722 4.350 -0.000 0.000 0.279 48 T C -0.527 174.172 174.700 -0.002 0.000 0.991 48 T CA -0.487 61.605 62.100 -0.013 0.000 0.979 48 T CB 1.589 70.456 68.868 -0.002 0.000 0.943 48 T HN 0.525 nan 8.240 nan 0.000 0.444 49 S N 2.235 117.948 115.700 0.022 0.000 2.473 49 S HA 0.496 4.966 4.470 -0.000 0.000 0.307 49 S C -1.400 173.249 174.600 0.082 0.000 1.094 49 S CA -0.639 57.586 58.200 0.041 0.000 1.070 49 S CB 0.536 63.765 63.200 0.049 0.000 1.019 49 S HN 0.842 nan 8.310 nan 0.000 0.480 50 H N 4.088 123.133 119.070 -0.042 0.000 2.934 50 H HA 0.288 4.844 4.556 -0.000 0.000 0.340 50 H C -0.890 174.381 175.328 -0.095 0.000 1.008 50 H CA -0.768 55.250 56.048 -0.050 0.000 1.317 50 H CB 0.855 30.636 29.762 0.032 0.000 1.670 50 H HN 0.594 nan 8.280 nan 0.000 0.516 51 N N 4.615 123.225 118.700 -0.149 0.000 2.399 51 N HA -0.029 4.711 4.740 -0.000 0.000 0.259 51 N C 0.924 176.139 175.510 -0.492 0.000 1.160 51 N CA 0.090 52.910 53.050 -0.384 0.000 0.946 51 N CB 0.984 39.053 38.487 -0.697 0.000 1.156 51 N HN 0.521 nan 8.380 nan 0.000 0.489 52 V N 2.490 122.160 119.914 -0.406 0.000 3.649 52 V HA 0.140 4.259 4.120 -0.000 0.000 0.275 52 V C 0.480 176.528 176.094 -0.076 0.000 1.281 52 V CA -0.298 61.774 62.300 -0.381 0.000 1.143 52 V CB -1.765 29.919 31.823 -0.231 0.000 0.892 52 V HN 0.651 nan 8.190 nan 0.000 0.441 53 Y N 0.941 121.129 120.300 -0.186 0.000 3.001 53 Y HA -0.234 4.316 4.550 -0.000 0.000 0.187 53 Y C -0.223 175.646 175.900 -0.052 0.000 1.462 53 Y CA -0.067 57.953 58.100 -0.132 0.000 0.936 53 Y CB -1.574 36.753 38.460 -0.222 0.000 1.337 53 Y HN 0.479 nan 8.280 nan 0.000 0.428 54 L N 4.481 125.730 121.223 0.043 0.000 2.504 54 L HA 0.271 4.610 4.340 -0.000 0.000 0.249 54 L C 0.185 177.254 176.870 0.331 0.000 1.120 54 L CA -0.724 54.147 54.840 0.051 0.000 0.997 54 L CB -0.176 41.904 42.059 0.035 0.000 1.349 54 L HN 0.061 nan 8.230 nan 0.000 0.439 55 F N 0.438 120.353 119.950 -0.058 0.000 2.490 55 F HA 0.032 4.559 4.527 -0.000 0.000 0.336 55 F C 1.470 177.372 175.800 0.170 0.000 1.178 55 F CA -0.550 57.521 58.000 0.118 0.000 1.301 55 F CB 0.825 39.791 39.000 -0.056 0.000 1.175 55 F HN 0.236 nan 8.300 nan 0.000 0.593 56 S N 2.409 118.297 115.700 0.314 0.000 2.626 56 S HA -0.052 4.418 4.470 -0.000 0.000 0.303 56 S C 1.362 176.107 174.600 0.241 0.000 1.256 56 S CA -0.214 58.112 58.200 0.210 0.000 1.069 56 S CB 0.137 63.395 63.200 0.096 0.000 0.807 56 S HN 0.635 nan 8.310 nan 0.000 0.500 57 R N 3.433 124.038 120.500 0.175 0.000 2.236 57 R HA -0.042 4.298 4.340 -0.000 0.000 0.208 57 R C 2.056 178.418 176.300 0.104 0.000 1.036 57 R CA 1.108 57.304 56.100 0.160 0.000 1.001 57 R CB -0.280 30.093 30.300 0.122 0.000 0.896 57 R HN 0.777 nan 8.270 nan 0.000 0.464 58 N N 0.770 119.510 118.700 0.067 0.000 2.166 58 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 58 N C 1.285 176.779 175.510 -0.027 0.000 1.019 58 N CA 1.372 54.433 53.050 0.019 0.000 0.856 58 N CB 0.159 38.650 38.487 0.007 0.000 0.993 58 N HN 0.046 nan 8.380 nan 0.000 0.426 59 I N -1.215 119.311 120.570 -0.073 0.000 2.927 59 I HA -0.003 4.167 4.170 -0.000 0.000 0.268 59 I C -0.112 175.720 176.117 -0.475 0.000 1.153 59 I CA 0.638 61.751 61.300 -0.312 0.000 1.459 59 I CB -0.805 36.932 38.000 -0.439 0.000 1.149 59 I HN 0.047 nan 8.210 nan 0.000 0.443 60 Y N 2.376 122.794 120.300 0.196 0.000 2.658 60 Y HA 0.342 4.892 4.550 -0.000 0.000 0.362 60 Y C -1.565 174.502 175.900 0.278 0.000 1.017 60 Y CA -1.947 56.332 58.100 0.297 0.000 1.134 60 Y CB 0.151 38.842 38.460 0.386 0.000 1.144 60 Y HN 0.006 nan 8.280 nan 0.000 0.655 61 P HA -0.122 nan 4.420 nan 0.000 0.222 61 P C -0.217 177.188 177.300 0.174 0.000 1.147 61 P CA 1.302 64.510 63.100 0.180 0.000 0.790 61 P CB 0.342 32.104 31.700 0.102 0.000 0.780 62 N N -1.639 117.165 118.700 0.173 0.000 2.535 62 N HA 0.142 4.882 4.740 -0.000 0.000 0.294 62 N C -0.388 175.067 175.510 -0.092 0.000 1.408 62 N CA -0.316 52.754 53.050 0.033 0.000 0.927 62 N CB -0.111 38.349 38.487 -0.045 0.000 1.276 62 N HN 0.115 nan 8.380 nan 0.000 0.505 63 W N -0.177 121.201 121.300 0.129 0.000 2.966 63 W HA 0.333 4.993 4.660 -0.000 0.000 0.406 63 W C 1.189 177.743 176.519 0.060 0.000 1.027 63 W CA -0.531 56.876 57.345 0.102 0.000 1.930 63 W CB 0.690 30.099 29.460 -0.085 0.000 1.144 63 W HN 0.195 nan 8.180 nan 0.000 0.626 64 G N 0.816 109.740 108.800 0.208 0.000 2.160 64 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.251 64 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.251 64 G C 0.923 175.721 174.900 -0.171 0.000 1.008 64 G CA 0.781 45.838 45.100 -0.073 0.000 0.724 64 G HN 0.324 nan 8.290 nan 0.000 0.514 65 Q N -0.654 119.129 119.800 -0.029 0.000 2.030 65 Q HA -0.010 4.330 4.340 -0.000 0.000 0.204 65 Q C 2.908 178.888 176.000 -0.033 0.000 0.986 65 Q CA 2.206 57.986 55.803 -0.039 0.000 0.843 65 Q CB -0.244 28.514 28.738 0.034 0.000 0.904 65 Q HN 0.586 nan 8.270 nan 0.000 0.420 66 M N -0.668 118.941 119.600 0.016 0.000 2.159 66 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 66 M C 2.077 178.398 176.300 0.036 0.000 1.063 66 M CA 1.689 57.009 55.300 0.033 0.000 1.110 66 M CB -1.000 31.635 32.600 0.057 0.000 1.374 66 M HN 0.326 nan 8.290 nan 0.000 0.411 67 H N 0.418 119.430 119.070 -0.096 0.000 2.395 67 H HA 0.066 4.622 4.556 -0.000 0.000 0.299 67 H C 2.039 177.267 175.328 -0.167 0.000 1.070 67 H CA 1.623 57.603 56.048 -0.114 0.000 1.356 67 H CB 0.123 29.813 29.762 -0.119 0.000 1.401 67 H HN 0.237 nan 8.280 nan 0.000 0.524 68 R N -0.282 120.019 120.500 -0.331 0.000 2.148 68 R HA 0.045 4.385 4.340 -0.000 0.000 0.223 68 R C 2.357 178.567 176.300 -0.151 0.000 1.088 68 R CA 0.701 56.597 56.100 -0.340 0.000 0.985 68 R CB -0.093 29.996 30.300 -0.352 0.000 0.880 68 R HN 0.349 nan 8.270 nan 0.000 0.451 69 A N 1.427 124.181 122.820 -0.110 0.000 2.024 69 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 69 A C 1.332 178.872 177.584 -0.073 0.000 1.164 69 A CA 1.710 53.708 52.037 -0.066 0.000 0.643 69 A CB -0.184 18.793 19.000 -0.038 0.000 0.806 69 A HN 0.165 nan 8.150 nan 0.000 0.451 70 D N -0.119 120.220 120.400 -0.101 0.000 2.149 70 D HA -0.012 4.628 4.640 -0.000 0.000 0.206 70 D C 2.051 178.293 176.300 -0.096 0.000 0.967 70 D CA 0.732 54.677 54.000 -0.091 0.000 0.848 70 D CB -0.384 40.377 40.800 -0.065 0.000 0.998 70 D HN 0.406 nan 8.370 nan 0.000 0.474 71 L N 0.667 121.795 121.223 -0.157 0.000 2.012 71 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 71 L C 2.543 179.509 176.870 0.160 0.000 1.073 71 L CA 0.902 55.741 54.840 -0.001 0.000 0.748 71 L CB -0.378 41.650 42.059 -0.052 0.000 0.891 71 L HN 0.016 nan 8.230 nan 0.000 0.431 72 I N -0.069 120.563 120.570 0.104 0.000 2.179 72 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 72 I C 2.730 178.713 176.117 -0.223 0.000 1.088 72 I CA 1.299 62.567 61.300 -0.053 0.000 1.357 72 I CB -0.405 37.615 38.000 0.033 0.000 1.051 72 I HN 0.184 nan 8.210 nan 0.000 0.409 73 A N -0.242 122.498 122.820 -0.134 0.000 2.067 73 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 73 A C 2.126 179.625 177.584 -0.142 0.000 1.158 73 A CA 1.256 53.208 52.037 -0.141 0.000 0.661 73 A CB -0.444 18.500 19.000 -0.093 0.000 0.801 73 A HN 0.514 nan 8.150 nan 0.000 0.452 74 Q N -0.530 119.207 119.800 -0.105 0.000 2.425 74 Q HA 0.333 4.673 4.340 -0.000 0.000 0.204 74 Q C 0.686 176.639 176.000 -0.079 0.000 0.933 74 Q CA 0.147 55.907 55.803 -0.070 0.000 0.939 74 Q CB 0.031 28.760 28.738 -0.015 0.000 1.044 74 Q HN 0.624 nan 8.270 nan 0.000 0.513 75 A N 0.747 123.461 122.820 -0.176 0.000 2.340 75 A HA 0.074 4.394 4.320 -0.000 0.000 0.268 75 A C 0.186 177.620 177.584 -0.250 0.000 1.100 75 A CA -0.500 51.423 52.037 -0.190 0.000 0.803 75 A CB 0.475 19.179 19.000 -0.494 0.000 1.043 75 A HN 0.041 nan 8.150 nan 0.000 0.488 76 D N 0.199 120.543 120.400 -0.094 0.000 2.178 76 D HA -0.183 4.457 4.640 -0.000 0.000 0.201 76 D C 1.523 177.760 176.300 -0.105 0.000 0.980 76 D CA 2.316 56.271 54.000 -0.075 0.000 0.842 76 D CB -0.324 40.474 40.800 -0.002 0.000 0.948 76 D HN 0.836 nan 8.370 nan 0.000 0.472 77 Y N -0.635 119.581 120.300 -0.139 0.000 2.403 77 Y HA -0.014 4.536 4.550 -0.000 0.000 0.291 77 Y C 1.806 177.619 175.900 -0.145 0.000 1.143 77 Y CA 0.680 58.682 58.100 -0.163 0.000 1.257 77 Y CB -0.393 37.931 38.460 -0.227 0.000 0.984 77 Y HN -0.162 nan 8.280 nan 0.000 0.550 78 M N 1.045 120.228 119.600 -0.695 0.000 2.558 78 M HA 0.086 4.566 4.480 -0.000 0.000 0.255 78 M C 0.232 176.477 176.300 -0.092 0.000 1.113 78 M CA 0.626 55.659 55.300 -0.444 0.000 1.097 78 M CB -0.432 31.843 32.600 -0.543 0.000 1.426 78 M HN 0.232 nan 8.290 nan 0.000 0.488 79 K N 1.127 121.461 120.400 -0.111 0.000 2.090 79 K HA 0.198 4.518 4.320 -0.000 0.000 0.250 79 K C 0.441 177.032 176.600 -0.016 0.000 1.004 79 K CA -0.530 55.720 56.287 -0.062 0.000 0.919 79 K CB 0.503 32.943 32.500 -0.100 0.000 1.045 79 K HN 0.092 nan 8.250 nan 0.000 0.471 80 N N 0.770 119.451 118.700 -0.030 0.000 2.776 80 N HA -0.188 4.552 4.740 -0.000 0.000 0.249 80 N C -1.361 174.156 175.510 0.011 0.000 1.111 80 N CA 0.738 53.772 53.050 -0.025 0.000 0.711 80 N CB -1.798 36.663 38.487 -0.043 0.000 1.065 80 N HN 0.648 nan 8.380 nan 0.000 0.556 81 N N 0.002 118.760 118.700 0.097 0.000 2.430 81 N HA 0.274 5.014 4.740 -0.000 0.000 0.298 81 N C 0.656 176.197 175.510 0.050 0.000 1.130 81 N CA -0.770 52.296 53.050 0.028 0.000 0.894 81 N CB 1.230 39.692 38.487 -0.042 0.000 1.209 81 N HN -0.063 nan 8.380 nan 0.000 0.503 82 D N -0.100 120.210 120.400 -0.150 0.000 2.162 82 D HA -0.000 4.640 4.640 -0.000 0.000 0.203 82 D C -0.058 176.207 176.300 -0.058 0.000 0.967 82 D CA 1.377 55.303 54.000 -0.123 0.000 0.840 82 D CB 0.493 40.799 40.800 -0.823 0.000 0.972 82 D HN 0.094 nan 8.370 nan 0.000 0.482 83 V N 0.687 120.473 119.914 -0.214 0.000 2.932 83 V HA 0.303 4.423 4.120 -0.000 0.000 0.307 83 V C -0.543 175.389 176.094 -0.271 0.000 1.147 83 V CA -0.797 61.403 62.300 -0.167 0.000 0.951 83 V CB 3.148 34.954 31.823 -0.029 0.000 1.031 83 V HN -0.267 nan 8.190 nan 0.000 0.426 84 V N 5.014 124.722 119.914 -0.345 0.000 2.588 84 V HA 0.564 4.684 4.120 -0.000 0.000 0.304 84 V C -0.525 175.479 176.094 -0.150 0.000 1.042 84 V CA -0.446 61.673 62.300 -0.303 0.000 0.877 84 V CB 2.012 33.533 31.823 -0.503 0.000 0.996 84 V HN 0.687 nan 8.190 nan 0.000 0.425 85 I N 5.636 126.168 120.570 -0.063 0.000 2.354 85 I HA 0.470 4.640 4.170 -0.000 0.000 0.292 85 I C -0.605 175.505 176.117 -0.010 0.000 0.989 85 I CA -0.358 60.939 61.300 -0.005 0.000 1.188 85 I CB 1.467 39.495 38.000 0.046 0.000 1.342 85 I HN 0.328 nan 8.210 nan 0.000 0.457 86 L N 6.544 127.756 121.223 -0.019 0.000 2.334 86 L HA 0.543 4.883 4.340 -0.000 0.000 0.273 86 L C -0.469 176.358 176.870 -0.071 0.000 1.013 86 L CA -0.540 54.272 54.840 -0.046 0.000 0.816 86 L CB 1.651 43.676 42.059 -0.058 0.000 1.278 86 L HN 0.622 nan 8.230 nan 0.000 0.431 87 N N 0.626 119.238 118.700 -0.146 0.000 2.321 87 N HA 0.285 5.025 4.740 -0.000 0.000 0.290 87 N C -0.854 174.467 175.510 -0.314 0.000 1.212 87 N CA -0.820 52.093 53.050 -0.227 0.000 0.767 87 N CB 1.866 40.129 38.487 -0.374 0.000 1.494 87 N HN 0.599 nan 8.380 nan 0.000 0.479 88 E N -0.544 119.386 120.200 -0.451 0.000 2.586 88 E HA -0.243 4.107 4.350 -0.000 0.000 0.259 88 E C -0.719 175.593 176.600 -0.481 0.000 1.107 88 E CA 0.091 56.093 56.400 -0.663 0.000 0.754 88 E CB -0.985 28.689 29.700 -0.043 0.000 1.335 88 E HN 0.577 nan 8.360 nan 0.000 0.411 89 A N 0.195 122.756 122.820 -0.431 0.000 3.056 89 A HA 0.406 4.726 4.320 -0.000 0.000 0.274 89 A C 0.564 178.070 177.584 -0.131 0.000 1.661 89 A CA -0.164 51.762 52.037 -0.186 0.000 1.363 89 A CB -0.661 18.276 19.000 -0.105 0.000 1.139 89 A HN 0.332 nan 8.150 nan 0.000 0.598 90 F N -0.110 119.898 119.950 0.097 0.000 2.274 90 F HA 0.053 4.580 4.527 -0.000 0.000 0.288 90 F C 1.155 176.994 175.800 0.064 0.000 1.069 90 F CA -0.117 57.925 58.000 0.069 0.000 1.343 90 F CB 0.114 39.134 39.000 0.034 0.000 1.089 90 F HN 0.472 nan 8.300 nan 0.000 0.517 91 D N 0.302 120.867 120.400 0.276 0.000 2.450 91 D HA -0.006 4.634 4.640 -0.000 0.000 0.247 91 D C 1.085 177.468 176.300 0.139 0.000 1.162 91 D CA 0.488 54.598 54.000 0.184 0.000 0.879 91 D CB 1.209 42.105 40.800 0.160 0.000 1.163 91 D HN 0.014 nan 8.370 nan 0.000 0.472 92 T N 1.995 116.617 114.554 0.114 0.000 2.652 92 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 92 T C 1.881 176.641 174.700 0.099 0.000 1.039 92 T CA 1.654 63.811 62.100 0.094 0.000 1.153 92 T CB -0.189 68.716 68.868 0.061 0.000 0.863 92 T HN 0.392 nan 8.240 nan 0.000 0.428 93 S N 1.270 117.022 115.700 0.086 0.000 2.355 93 S HA 0.048 4.518 4.470 -0.000 0.000 0.222 93 S C 2.581 177.251 174.600 0.118 0.000 1.031 93 S CA 0.900 59.159 58.200 0.097 0.000 0.993 93 S CB -0.555 62.687 63.200 0.070 0.000 0.859 93 S HN 0.575 nan 8.310 nan 0.000 0.453 94 A N 1.329 124.203 122.820 0.090 0.000 1.930 94 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 94 A C 2.301 179.916 177.584 0.051 0.000 1.175 94 A CA 1.683 53.757 52.037 0.063 0.000 0.627 94 A CB -0.703 18.327 19.000 0.050 0.000 0.815 94 A HN 0.428 nan 8.150 nan 0.000 0.443 95 S N -1.391 114.353 115.700 0.072 0.000 2.371 95 S HA -0.129 4.341 4.470 -0.000 0.000 0.224 95 S C 1.953 176.587 174.600 0.057 0.000 1.029 95 S CA 0.895 59.126 58.200 0.051 0.000 0.978 95 S CB -0.596 62.644 63.200 0.065 0.000 0.833 95 S HN 0.787 nan 8.310 nan 0.000 0.466 96 H N 2.028 121.104 119.070 0.010 0.000 2.319 96 H HA -0.076 4.480 4.556 -0.000 0.000 0.299 96 H C 2.448 177.772 175.328 -0.006 0.000 1.092 96 H CA 1.886 57.935 56.048 0.001 0.000 1.302 96 H CB -0.170 29.595 29.762 0.006 0.000 1.373 96 H HN 0.270 nan 8.280 nan 0.000 0.497 97 R N 0.158 120.645 120.500 -0.021 0.000 2.083 97 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 97 R C 2.663 178.895 176.300 -0.113 0.000 1.137 97 R CA 1.670 57.720 56.100 -0.082 0.000 0.951 97 R CB -0.346 29.959 30.300 0.008 0.000 0.851 97 R HN 0.336 nan 8.270 nan 0.000 0.434 98 L N 1.178 122.358 121.223 -0.072 0.000 2.017 98 L HA -0.139 4.200 4.340 -0.000 0.000 0.208 98 L C 2.073 178.888 176.870 -0.092 0.000 1.073 98 L CA 1.697 56.493 54.840 -0.072 0.000 0.745 98 L CB -0.499 41.529 42.059 -0.052 0.000 0.894 98 L HN 0.266 nan 8.230 nan 0.000 0.432 99 L N -0.577 120.584 121.223 -0.105 0.000 2.083 99 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 99 L C 2.259 179.042 176.870 -0.144 0.000 1.083 99 L CA 1.569 56.346 54.840 -0.105 0.000 0.752 99 L CB -0.654 41.350 42.059 -0.091 0.000 0.899 99 L HN 0.388 nan 8.230 nan 0.000 0.433 100 N N -0.092 118.468 118.700 -0.234 0.000 2.084 100 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 100 N C 1.572 176.994 175.510 -0.147 0.000 1.030 100 N CA 1.128 54.038 53.050 -0.233 0.000 0.849 100 N CB -0.042 38.227 38.487 -0.364 0.000 1.012 100 N HN 0.218 nan 8.380 nan 0.000 0.423 101 N N 0.219 118.845 118.700 -0.124 0.000 2.272 101 N HA -0.090 4.650 4.740 -0.000 0.000 0.185 101 N C 1.090 176.550 175.510 -0.084 0.000 1.014 101 N CA 0.684 53.678 53.050 -0.094 0.000 0.870 101 N CB -0.115 38.323 38.487 -0.081 0.000 0.975 101 N HN 0.345 nan 8.380 nan 0.000 0.433 102 L N 0.063 121.246 121.223 -0.067 0.000 2.567 102 L HA 0.146 4.486 4.340 -0.000 0.000 0.225 102 L C 1.998 178.854 176.870 -0.023 0.000 1.119 102 L CA -0.024 54.813 54.840 -0.005 0.000 0.871 102 L CB 0.078 42.164 42.059 0.044 0.000 1.036 102 L HN -0.016 nan 8.230 nan 0.000 0.459 103 R N 0.566 121.017 120.500 -0.081 0.000 2.105 103 R HA -0.217 4.123 4.340 -0.000 0.000 0.239 103 R C 1.986 178.189 176.300 -0.161 0.000 1.135 103 R CA 1.486 57.518 56.100 -0.113 0.000 0.967 103 R CB -0.189 30.039 30.300 -0.120 0.000 0.861 103 R HN 0.396 nan 8.270 nan 0.000 0.442 104 E N 0.655 120.756 120.200 -0.165 0.000 2.038 104 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 104 E C 1.914 178.341 176.600 -0.288 0.000 1.000 104 E CA 1.650 57.933 56.400 -0.196 0.000 0.803 104 E CB -0.121 29.480 29.700 -0.166 0.000 0.750 104 E HN 0.233 nan 8.360 nan 0.000 0.448 105 M N -1.098 118.270 119.600 -0.387 0.000 2.236 105 M HA 0.002 4.482 4.480 -0.000 0.000 0.266 105 M C 0.064 175.803 176.300 -0.934 0.000 1.070 105 M CA 0.824 55.693 55.300 -0.719 0.000 1.137 105 M CB 0.371 32.407 32.600 -0.939 0.000 1.378 105 M HN 0.049 nan 8.290 nan 0.000 0.426 106 Y N -0.587 119.600 120.300 -0.187 0.000 2.662 106 Y HA 0.302 4.852 4.550 -0.000 0.000 0.358 106 Y C -1.933 173.844 175.900 -0.204 0.000 1.041 106 Y CA -2.567 55.425 58.100 -0.180 0.000 1.184 106 Y CB -0.221 38.157 38.460 -0.137 0.000 1.114 106 Y HN 0.021 nan 8.280 nan 0.000 0.650 107 P HA -0.097 nan 4.420 nan 0.000 0.226 107 P C -0.182 176.869 177.300 -0.416 0.000 1.153 107 P CA 1.318 64.199 63.100 -0.366 0.000 0.777 107 P CB 0.386 31.765 31.700 -0.537 0.000 0.794 108 H N 0.655 119.719 119.070 -0.011 0.000 2.519 108 H HA 0.452 5.008 4.556 -0.000 0.000 0.316 108 H C 0.329 175.655 175.328 -0.004 0.000 1.065 108 H CA -0.140 55.906 56.048 -0.004 0.000 1.264 108 H CB 1.240 31.016 29.762 0.024 0.000 1.413 108 H HN 0.192 nan 8.280 nan 0.000 0.465 109 Q N 1.329 121.157 119.800 0.047 0.000 2.379 109 Q HA 0.305 4.645 4.340 -0.000 0.000 0.278 109 Q C -0.194 175.754 176.000 -0.088 0.000 1.068 109 Q CA -1.016 54.776 55.803 -0.018 0.000 0.816 109 Q CB 2.930 31.637 28.738 -0.050 0.000 1.387 109 Q HN 0.707 nan 8.270 nan 0.000 0.413 110 T N -1.699 112.783 114.554 -0.119 0.000 2.902 110 T HA 0.591 4.941 4.350 -0.000 0.000 0.280 110 T C -2.333 172.169 174.700 -0.330 0.000 0.992 110 T CA -1.707 60.195 62.100 -0.330 0.000 1.015 110 T CB 0.819 69.564 68.868 -0.205 0.000 1.044 110 T HN 0.180 nan 8.240 nan 0.000 0.520 111 P HA 0.254 nan 4.420 nan 0.000 0.272 111 P C -0.510 176.828 177.300 0.063 0.000 1.254 111 P CA -0.687 62.266 63.100 -0.247 0.000 0.795 111 P CB 0.179 31.679 31.700 -0.334 0.000 1.022 112 V N 1.950 121.952 119.914 0.147 0.000 2.555 112 V HA 0.044 4.164 4.120 -0.000 0.000 0.286 112 V C 0.962 177.266 176.094 0.350 0.000 1.044 112 V CA -0.260 62.164 62.300 0.207 0.000 1.026 112 V CB -0.364 31.534 31.823 0.125 0.000 0.981 112 V HN 0.380 nan 8.190 nan 0.000 0.480 113 I N 2.192 122.956 120.570 0.322 0.000 2.892 113 I HA 0.520 4.690 4.170 -0.000 0.000 0.287 113 I C 1.209 177.366 176.117 0.067 0.000 1.205 113 I CA 0.625 62.012 61.300 0.146 0.000 1.409 113 I CB -0.016 37.911 38.000 -0.122 0.000 1.367 113 I HN 0.858 nan 8.210 nan 0.000 0.597 114 G N 3.910 112.691 108.800 -0.032 0.000 2.143 114 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.249 114 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.249 114 G C 0.891 175.812 174.900 0.035 0.000 0.981 114 G CA 0.496 45.574 45.100 -0.036 0.000 0.665 114 G HN 0.833 nan 8.290 nan 0.000 0.528 115 R N 0.196 120.758 120.500 0.102 0.000 2.075 115 R HA 0.401 4.741 4.340 -0.000 0.000 0.220 115 R C 1.469 177.819 176.300 0.084 0.000 1.118 115 R CA 1.495 57.659 56.100 0.107 0.000 0.986 115 R CB 0.054 30.443 30.300 0.147 0.000 0.884 115 R HN 0.943 nan 8.270 nan 0.000 0.439 116 S N -1.491 114.273 115.700 0.106 0.000 2.671 116 S HA 0.209 4.679 4.470 -0.000 0.000 0.270 116 S C -0.385 174.249 174.600 0.056 0.000 1.166 116 S CA -0.986 57.234 58.200 0.032 0.000 0.868 116 S CB 1.260 64.478 63.200 0.029 0.000 1.190 116 S HN 0.002 nan 8.310 nan 0.000 0.494 117 K N -0.064 120.272 120.400 -0.107 0.000 2.418 117 K HA 0.125 4.445 4.320 -0.000 0.000 0.195 117 K C -0.153 176.500 176.600 0.088 0.000 1.035 117 K CA 0.217 56.490 56.287 -0.022 0.000 1.003 117 K CB -0.289 32.138 32.500 -0.121 0.000 0.793 117 K HN 0.491 nan 8.250 nan 0.000 0.494 118 H N 0.426 119.604 119.070 0.180 0.000 3.004 118 H HA 0.021 4.577 4.556 -0.000 0.000 0.316 118 H C 1.396 176.723 175.328 -0.001 0.000 1.014 118 H CA 1.186 57.289 56.048 0.091 0.000 1.454 118 H CB 0.692 30.481 29.762 0.045 0.000 1.472 118 H HN 0.493 nan 8.280 nan 0.000 0.571 119 G N 2.559 111.396 108.800 0.061 0.000 2.157 119 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.239 119 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.239 119 G C -0.384 174.303 174.900 -0.355 0.000 0.982 119 G CA -0.236 44.757 45.100 -0.179 0.000 0.650 119 G HN 0.590 nan 8.290 nan 0.000 0.527 120 W N 0.049 121.386 121.300 0.062 0.000 2.689 120 W HA 0.646 5.306 4.660 -0.000 0.000 0.340 120 W C 0.753 177.310 176.519 0.063 0.000 1.060 120 W CA -0.779 56.599 57.345 0.054 0.000 1.218 120 W CB 1.139 30.613 29.460 0.024 0.000 1.410 120 W HN -0.100 nan 8.180 nan 0.000 0.528 121 D N 0.795 121.401 120.400 0.344 0.000 2.149 121 D HA -0.072 4.568 4.640 -0.000 0.000 0.201 121 D C 0.266 176.694 176.300 0.214 0.000 0.972 121 D CA 1.443 55.586 54.000 0.237 0.000 0.835 121 D CB 0.480 41.417 40.800 0.228 0.000 0.966 121 D HN 0.214 nan 8.370 nan 0.000 0.476 122 K N -0.510 120.033 120.400 0.239 0.000 2.527 122 K HA 0.316 4.636 4.320 -0.000 0.000 0.260 122 K C -1.586 175.030 176.600 0.026 0.000 0.937 122 K CA -0.412 55.954 56.287 0.131 0.000 0.826 122 K CB 2.321 34.897 32.500 0.127 0.000 1.359 122 K HN -0.274 nan 8.250 nan 0.000 0.434 123 T N 2.778 117.296 114.554 -0.060 0.000 2.841 123 T HA 0.341 4.691 4.350 -0.000 0.000 0.285 123 T C -1.253 173.324 174.700 -0.204 0.000 0.991 123 T CA -0.726 61.242 62.100 -0.219 0.000 0.966 123 T CB 1.214 69.959 68.868 -0.206 0.000 0.962 123 T HN 0.653 nan 8.240 nan 0.000 0.438 124 E N 1.598 121.612 120.200 -0.310 0.000 2.431 124 E HA 0.825 5.175 4.350 -0.000 0.000 0.268 124 E C 0.111 176.340 176.600 -0.618 0.000 0.953 124 E CA -1.479 54.723 56.400 -0.330 0.000 0.810 124 E CB 1.335 30.938 29.700 -0.162 0.000 1.369 124 E HN 0.861 nan 8.360 nan 0.000 0.440 132 L N 0.648 121.836 121.223 -0.058 0.000 2.554 132 L HA 0.680 5.020 4.340 -0.000 0.000 0.226 132 L C 0.631 177.470 176.870 -0.052 0.000 1.137 132 L CA 2.215 57.022 54.840 -0.055 0.000 0.863 132 L CB -1.100 40.917 42.059 -0.070 0.000 0.985 132 L HN 0.911 nan 8.230 nan 0.000 0.451 133 E N -0.622 119.544 120.200 -0.058 0.000 2.390 133 E HA 0.408 4.757 4.350 -0.000 0.000 0.280 133 E C -1.376 175.235 176.600 0.018 0.000 0.992 133 E CA -0.377 55.994 56.400 -0.048 0.000 0.790 133 E CB 1.894 31.476 29.700 -0.196 0.000 1.248 133 E HN 0.525 nan 8.360 nan 0.000 0.447 134 D N 0.819 121.287 120.400 0.113 0.000 2.380 134 D HA 0.165 4.805 4.640 -0.000 0.000 0.254 134 D C 1.002 177.460 176.300 0.264 0.000 1.288 134 D CA 0.045 54.138 54.000 0.154 0.000 1.008 134 D CB 0.287 41.183 40.800 0.160 0.000 1.099 134 D HN 0.466 nan 8.370 nan 0.000 0.537 135 G N -2.935 105.985 108.800 0.200 0.000 2.880 135 G HA2 0.352 4.312 3.960 -0.000 0.000 0.209 135 G HA3 0.352 4.312 3.960 -0.000 0.000 0.209 135 G C 1.178 176.203 174.900 0.210 0.000 1.157 135 G CA 0.168 45.403 45.100 0.225 0.000 0.779 135 G HN 1.181 nan 8.290 nan 0.000 0.539 136 G N -1.137 107.700 108.800 0.061 0.000 2.184 136 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.264 136 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.264 136 G C 0.245 175.039 174.900 -0.177 0.000 0.975 136 G CA 0.369 45.243 45.100 -0.375 0.000 0.642 136 G HN 0.749 nan 8.290 nan 0.000 0.536 137 V N 0.859 120.764 119.914 -0.014 0.000 2.407 137 V HA 0.813 4.933 4.120 -0.000 0.000 0.278 137 V C 0.553 176.700 176.094 0.088 0.000 1.037 137 V CA 0.120 62.442 62.300 0.036 0.000 0.900 137 V CB 1.312 33.184 31.823 0.082 0.000 0.983 137 V HN 1.260 nan 8.190 nan 0.000 0.459 138 A N 4.487 127.346 122.820 0.066 0.000 2.515 138 A HA 0.943 5.263 4.320 -0.000 0.000 0.296 138 A C -1.260 176.364 177.584 0.067 0.000 1.094 138 A CA -0.614 51.478 52.037 0.093 0.000 0.718 138 A CB 2.211 21.234 19.000 0.039 0.000 1.307 138 A HN 0.603 nan 8.150 nan 0.000 0.408 139 V N 1.149 121.108 119.914 0.075 0.000 2.588 139 V HA 0.656 4.776 4.120 -0.000 0.000 0.304 139 V C -0.315 175.781 176.094 0.004 0.000 1.042 139 V CA -0.446 61.879 62.300 0.042 0.000 0.877 139 V CB 1.480 33.358 31.823 0.092 0.000 0.996 139 V HN 1.321 nan 8.190 nan 0.000 0.425 140 V N 1.673 121.554 119.914 -0.055 0.000 2.864 140 V HA 0.991 5.111 4.120 -0.000 0.000 0.314 140 V C -0.471 175.585 176.094 -0.063 0.000 1.073 140 V CA -0.416 61.853 62.300 -0.052 0.000 0.956 140 V CB 2.098 33.872 31.823 -0.081 0.000 1.023 140 V HN 0.858 nan 8.190 nan 0.000 0.435 141 S N 1.445 117.199 115.700 0.091 0.000 2.540 141 S HA 0.384 4.853 4.470 -0.000 0.000 0.275 141 S C 0.367 175.109 174.600 0.238 0.000 1.123 141 S CA -0.038 58.265 58.200 0.172 0.000 0.907 141 S CB 2.248 65.579 63.200 0.218 0.000 1.081 141 S HN 1.105 nan 8.310 nan 0.000 0.476 142 Q N 1.719 121.583 119.800 0.108 0.000 2.488 142 Q HA 0.081 4.421 4.340 -0.000 0.000 0.211 142 Q C -0.489 175.240 176.000 -0.452 0.000 0.967 142 Q CA 0.439 56.063 55.803 -0.298 0.000 0.926 142 Q CB -0.089 28.277 28.738 -0.621 0.000 0.992 142 Q HN 0.639 nan 8.270 nan 0.000 0.506 143 W N 1.960 123.381 121.300 0.201 0.000 2.570 143 W HA 0.447 5.108 4.660 0.000 0.000 0.337 143 W C -2.280 174.103 176.519 -0.227 0.000 1.067 143 W CA -3.134 54.237 57.345 0.044 0.000 1.229 143 W CB 0.572 30.074 29.460 0.069 0.000 1.355 143 W HN -0.159 nan 8.180 nan 0.000 0.555 144 P HA 0.057 nan 4.420 nan 0.000 0.268 144 P C -0.438 176.778 177.300 -0.140 0.000 1.204 144 P CA 0.466 63.228 63.100 -0.563 0.000 0.768 144 P CB 0.885 32.416 31.700 -0.282 0.000 0.842 145 I N 3.580 124.086 120.570 -0.106 0.000 2.297 145 I HA 0.030 4.200 4.170 -0.000 0.000 0.291 145 I C 1.697 177.825 176.117 0.019 0.000 1.033 145 I CA -0.487 60.819 61.300 0.011 0.000 1.253 145 I CB 1.283 39.315 38.000 0.052 0.000 1.396 145 I HN 0.175 nan 8.210 nan 0.000 0.476 146 V N 1.495 121.427 119.914 0.030 0.000 3.406 146 V HA 0.259 4.379 4.120 -0.000 0.000 0.263 146 V C 0.598 176.747 176.094 0.093 0.000 1.172 146 V CA 0.602 62.933 62.300 0.051 0.000 1.140 146 V CB -0.354 31.495 31.823 0.044 0.000 0.784 146 V HN 0.801 nan 8.190 nan 0.000 0.467 147 E N 1.029 121.296 120.200 0.112 0.000 2.335 147 E HA 0.568 4.918 4.350 -0.000 0.000 0.280 147 E C -1.424 175.301 176.600 0.208 0.000 0.918 147 E CA -0.738 55.782 56.400 0.200 0.000 0.765 147 E CB 1.948 31.834 29.700 0.310 0.000 1.218 147 E HN 0.633 nan 8.360 nan 0.000 0.425 148 K N 1.034 121.610 120.400 0.294 0.000 2.535 148 K HA 0.637 4.957 4.320 -0.000 0.000 0.251 148 K C -1.295 175.648 176.600 0.571 0.000 0.942 148 K CA -0.824 55.699 56.287 0.393 0.000 0.798 148 K CB 1.896 34.562 32.500 0.276 0.000 1.267 148 K HN 0.409 nan 8.250 nan 0.000 0.434 149 S N 1.249 117.307 115.700 0.598 0.000 2.618 149 S HA 0.471 4.941 4.470 -0.000 0.000 0.277 149 S C -1.138 173.348 174.600 -0.190 0.000 1.138 149 S CA -0.910 57.486 58.200 0.326 0.000 0.844 149 S CB 1.726 65.096 63.200 0.284 0.000 1.127 149 S HN 0.803 nan 8.310 nan 0.000 0.474 150 Q N 0.190 119.562 119.800 -0.713 0.000 2.413 150 Q HA 0.662 5.002 4.340 -0.000 0.000 0.276 150 Q C -1.599 173.907 176.000 -0.824 0.000 1.099 150 Q CA -0.818 54.345 55.803 -1.066 0.000 0.814 150 Q CB 1.688 29.347 28.738 -1.799 0.000 1.379 150 Q HN 0.908 nan 8.270 nan 0.000 0.436 151 H N 1.832 120.223 119.070 -1.132 0.000 2.924 151 H HA 0.404 4.960 4.556 -0.000 0.000 0.333 151 H C -1.275 173.452 175.328 -1.001 0.000 0.979 151 H CA -0.767 54.615 56.048 -1.109 0.000 1.326 151 H CB 1.036 29.785 29.762 -1.689 0.000 1.600 151 H HN 0.602 nan 8.280 nan 0.000 0.520 152 I N 5.631 125.743 120.570 -0.764 0.000 2.342 152 I HA 0.101 4.271 4.170 -0.000 0.000 0.291 152 I C 0.006 175.961 176.117 -0.270 0.000 1.010 152 I CA -0.504 60.494 61.300 -0.502 0.000 1.308 152 I CB -0.322 37.465 38.000 -0.354 0.000 1.400 152 I HN 0.519 nan 8.210 nan 0.000 0.488 153 F N 4.743 124.693 119.950 -0.000 0.000 2.595 153 F HA 0.049 4.576 4.527 -0.000 0.000 0.359 153 F C 1.742 177.554 175.800 0.020 0.000 1.147 153 F CA 0.229 58.282 58.000 0.089 0.000 1.341 153 F CB 0.285 39.339 39.000 0.090 0.000 1.104 153 F HN 0.458 nan 8.300 nan 0.000 0.603 154 Q N 1.348 121.310 119.800 0.271 0.000 2.356 154 Q HA 0.117 4.457 4.340 -0.000 0.000 0.205 154 Q C 0.235 176.289 176.000 0.089 0.000 0.901 154 Q CA 0.400 56.278 55.803 0.125 0.000 0.938 154 Q CB 0.553 29.357 28.738 0.111 0.000 1.081 154 Q HN 0.433 nan 8.270 nan 0.000 0.517 155 R N -0.336 120.221 120.500 0.095 0.000 2.740 155 R HA 0.746 5.086 4.340 -0.000 0.000 0.282 155 R C -0.170 176.151 176.300 0.034 0.000 0.969 155 R CA -0.417 55.705 56.100 0.037 0.000 0.918 155 R CB 1.884 32.184 30.300 -0.000 0.000 1.175 155 R HN 0.089 nan 8.270 nan 0.000 0.464 156 G N -0.710 108.099 108.800 0.016 0.000 2.673 156 G HA2 0.596 4.556 3.960 -0.000 0.000 0.292 156 G HA3 0.596 4.556 3.960 -0.000 0.000 0.292 156 G C -1.408 173.491 174.900 -0.003 0.000 1.450 156 G CA -0.431 44.675 45.100 0.010 0.000 0.837 156 G HN 0.646 nan 8.290 nan 0.000 0.505 157 G N -1.436 107.358 108.800 -0.009 0.000 2.659 157 G HA2 0.869 4.829 3.960 -0.000 0.000 0.296 157 G HA3 0.869 4.829 3.960 -0.000 0.000 0.296 157 G C 0.477 175.371 174.900 -0.009 0.000 1.369 157 G CA 0.706 45.800 45.100 -0.010 0.000 0.937 157 G HN 2.184 nan 8.290 nan 0.000 0.485 158 G N 0.281 109.078 108.800 -0.005 0.000 2.564 158 G HA2 0.158 4.118 3.960 -0.000 0.000 0.273 158 G HA3 0.158 4.118 3.960 -0.000 0.000 0.273 158 G C 1.568 176.464 174.900 -0.008 0.000 1.242 158 G CA 1.237 46.336 45.100 -0.001 0.000 0.951 158 G HN 2.051 nan 8.290 nan 0.000 0.564 159 A N -1.222 121.595 122.820 -0.005 0.000 2.070 159 A HA 0.062 4.382 4.320 -0.000 0.000 0.220 159 A C 1.948 179.501 177.584 -0.051 0.000 1.159 159 A CA 2.450 54.475 52.037 -0.020 0.000 0.656 159 A CB -0.443 18.557 19.000 -0.000 0.000 0.800 159 A HN 0.646 nan 8.150 nan 0.000 0.453 160 D N -0.262 120.113 120.400 -0.041 0.000 2.264 160 D HA -0.083 4.557 4.640 -0.000 0.000 0.208 160 D C 1.960 178.235 176.300 -0.041 0.000 0.966 160 D CA 0.660 54.629 54.000 -0.051 0.000 0.864 160 D CB -0.252 40.529 40.800 -0.032 0.000 0.933 160 D HN 0.480 nan 8.370 nan 0.000 0.499 161 R N -0.132 120.349 120.500 -0.031 0.000 2.293 161 R HA 0.011 4.351 4.340 -0.000 0.000 0.219 161 R C 1.806 178.081 176.300 -0.041 0.000 1.091 161 R CA 0.356 56.441 56.100 -0.024 0.000 1.004 161 R CB -0.071 30.220 30.300 -0.016 0.000 0.865 161 R HN 0.253 nan 8.270 nan 0.000 0.469 162 L N 0.556 121.739 121.223 -0.068 0.000 2.554 162 L HA 0.036 4.375 4.340 -0.000 0.000 0.226 162 L C 0.463 177.262 176.870 -0.119 0.000 1.137 162 L CA 0.065 54.851 54.840 -0.090 0.000 0.863 162 L CB 0.003 41.998 42.059 -0.107 0.000 0.985 162 L HN 0.078 nan 8.230 nan 0.000 0.451 163 S N -2.062 113.571 115.700 -0.113 0.000 2.526 163 S HA 0.358 4.828 4.470 -0.000 0.000 0.293 163 S C -0.044 174.547 174.600 -0.015 0.000 1.092 163 S CA -0.891 57.251 58.200 -0.097 0.000 0.980 163 S CB 1.488 64.580 63.200 -0.181 0.000 1.048 163 S HN -0.012 nan 8.310 nan 0.000 0.483 164 N N 2.389 121.092 118.700 0.006 0.000 3.193 164 N HA 0.115 4.855 4.740 -0.000 0.000 0.312 164 N C -0.266 175.241 175.510 -0.005 0.000 1.261 164 N CA 0.141 53.186 53.050 -0.009 0.000 1.208 164 N CB -0.148 38.318 38.487 -0.035 0.000 1.471 164 N HN 0.575 nan 8.380 nan 0.000 0.548 165 K N -0.060 120.369 120.400 0.048 0.000 2.319 165 K HA 0.389 4.709 4.320 -0.000 0.000 0.265 165 K C 0.913 177.404 176.600 -0.183 0.000 1.000 165 K CA -0.071 56.255 56.287 0.066 0.000 0.943 165 K CB 0.735 33.349 32.500 0.189 0.000 0.950 165 K HN 0.388 nan 8.250 nan 0.000 0.485 166 G N 0.853 109.344 108.800 -0.515 0.000 2.364 166 G HA2 0.419 4.379 3.960 -0.000 0.000 0.286 166 G HA3 0.419 4.379 3.960 -0.000 0.000 0.286 166 G C -1.858 172.617 174.900 -0.709 0.000 1.241 166 G CA -0.877 43.488 45.100 -1.225 0.000 0.887 166 G HN 0.532 nan 8.290 nan 0.000 0.484 167 F N -1.261 118.342 119.950 -0.579 0.000 2.626 167 F HA 0.923 5.450 4.527 -0.000 0.000 0.311 167 F C -0.131 175.522 175.800 -0.244 0.000 1.088 167 F CA -1.286 56.552 58.000 -0.270 0.000 0.949 167 F CB 1.674 40.580 39.000 -0.156 0.000 1.322 167 F HN 0.967 nan 8.300 nan 0.000 0.461 168 A N 1.801 124.680 122.820 0.098 0.000 2.317 168 A HA 0.678 4.998 4.320 -0.000 0.000 0.327 168 A C -2.149 175.617 177.584 0.303 0.000 1.178 168 A CA -0.690 51.408 52.037 0.101 0.000 0.817 168 A CB 0.801 19.965 19.000 0.273 0.000 1.189 168 A HN 0.961 nan 8.150 nan 0.000 0.489 169 Y N 2.585 122.991 120.300 0.175 0.000 2.364 169 Y HA 0.571 5.121 4.550 -0.000 0.000 0.340 169 Y C -0.487 175.604 175.900 0.319 0.000 0.975 169 Y CA -0.927 57.340 58.100 0.277 0.000 1.089 169 Y CB 1.865 40.513 38.460 0.313 0.000 1.192 169 Y HN 0.892 nan 8.280 nan 0.000 0.454 170 V N 3.574 123.220 119.914 -0.448 0.000 2.823 170 V HA 0.617 4.737 4.120 -0.000 0.000 0.312 170 V C -1.314 174.353 176.094 -0.711 0.000 1.072 170 V CA -1.255 60.788 62.300 -0.429 0.000 0.937 170 V CB 1.824 33.612 31.823 -0.060 0.000 1.013 170 V HN 0.849 nan 8.190 nan 0.000 0.430 171 K N 4.114 124.264 120.400 -0.416 0.000 2.293 171 K HA 0.694 5.014 4.320 -0.000 0.000 0.267 171 K C -0.731 175.814 176.600 -0.092 0.000 1.010 171 K CA -0.717 55.412 56.287 -0.264 0.000 0.875 171 K CB 1.383 33.823 32.500 -0.100 0.000 1.106 171 K HN 0.923 nan 8.250 nan 0.000 0.450 172 I N 0.410 120.965 120.570 -0.026 0.000 2.707 172 I HA 0.508 4.677 4.170 -0.000 0.000 0.309 172 I C -0.692 175.483 176.117 0.097 0.000 1.001 172 I CA -0.925 60.430 61.300 0.092 0.000 1.129 172 I CB 1.682 39.821 38.000 0.231 0.000 1.308 172 I HN 0.342 nan 8.210 nan 0.000 0.466 173 M N 3.935 123.602 119.600 0.111 0.000 2.181 173 M HA 0.402 4.882 4.480 -0.000 0.000 0.323 173 M C -0.802 175.529 176.300 0.052 0.000 1.004 173 M CA -0.316 55.033 55.300 0.082 0.000 0.941 173 M CB 1.350 33.976 32.600 0.044 0.000 1.579 173 M HN 0.682 nan 8.290 nan 0.000 0.427 174 K N 4.104 124.461 120.400 -0.071 0.000 2.449 174 K HA 0.282 4.602 4.320 -0.000 0.000 0.257 174 K C -0.383 176.047 176.600 -0.284 0.000 0.989 174 K CA -0.161 55.781 56.287 -0.576 0.000 0.916 174 K CB 0.512 32.450 32.500 -0.936 0.000 1.136 174 K HN 0.655 nan 8.250 nan 0.000 0.439 175 N N 3.222 121.790 118.700 -0.219 0.000 2.725 175 N HA -0.212 4.528 4.740 -0.000 0.000 0.251 175 N C 0.469 175.960 175.510 -0.032 0.000 1.031 175 N CA 1.529 54.538 53.050 -0.069 0.000 0.720 175 N CB -1.303 37.140 38.487 -0.074 0.000 0.930 175 N HN 1.096 nan 8.380 nan 0.000 0.543 176 G N -1.596 107.187 108.800 -0.027 0.000 2.175 176 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.244 176 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.244 176 G C -0.101 174.747 174.900 -0.087 0.000 0.982 176 G CA 0.638 45.714 45.100 -0.040 0.000 0.641 176 G HN 0.521 nan 8.290 nan 0.000 0.527 177 K N 1.267 121.621 120.400 -0.076 0.000 2.345 177 K HA 0.545 4.865 4.320 -0.000 0.000 0.255 177 K C -2.763 173.756 176.600 -0.134 0.000 0.934 177 K CA -2.064 54.113 56.287 -0.183 0.000 0.801 177 K CB 3.155 35.586 32.500 -0.116 0.000 1.137 177 K HN 0.041 nan 8.250 nan 0.000 0.424 178 P HA 0.218 nan 4.420 nan 0.000 0.282 178 P C -1.443 175.640 177.300 -0.361 0.000 1.249 178 P CA -0.365 62.614 63.100 -0.202 0.000 0.806 178 P CB 0.568 32.170 31.700 -0.163 0.000 0.984 179 Y N 0.115 120.311 120.300 -0.174 0.000 2.421 179 Y HA 0.363 4.913 4.550 -0.000 0.000 0.339 179 Y C 0.609 176.387 175.900 -0.203 0.000 0.996 179 Y CA -0.598 57.415 58.100 -0.144 0.000 1.046 179 Y CB 1.973 40.239 38.460 -0.324 0.000 1.226 179 Y HN 0.357 nan 8.280 nan 0.000 0.445 180 H N 4.224 123.410 119.070 0.193 0.000 2.466 180 H HA 0.590 5.146 4.556 -0.000 0.000 0.338 180 H C -1.245 174.233 175.328 0.251 0.000 1.091 180 H CA -0.686 55.456 56.048 0.156 0.000 1.207 180 H CB 2.267 32.146 29.762 0.194 0.000 1.466 180 H HN 0.502 nan 8.280 nan 0.000 0.493 181 I N 4.140 124.860 120.570 0.250 0.000 2.499 181 I HA 0.243 4.413 4.170 -0.000 0.000 0.288 181 I C -0.267 176.005 176.117 0.259 0.000 1.048 181 I CA -0.151 61.328 61.300 0.299 0.000 1.062 181 I CB 2.081 40.226 38.000 0.243 0.000 1.238 181 I HN 0.409 nan 8.210 nan 0.000 0.426 182 I N 5.030 125.782 120.570 0.303 0.000 2.362 182 I HA 0.594 4.764 4.170 -0.000 0.000 0.289 182 I C 0.411 176.670 176.117 0.237 0.000 0.994 182 I CA -0.343 61.130 61.300 0.288 0.000 1.158 182 I CB 1.681 39.813 38.000 0.220 0.000 1.315 182 I HN 0.704 nan 8.210 nan 0.000 0.451 183 G N 3.304 112.245 108.800 0.235 0.000 2.415 183 G HA2 0.638 4.598 3.960 -0.000 0.000 0.327 183 G HA3 0.638 4.598 3.960 -0.000 0.000 0.327 183 G C -0.860 174.176 174.900 0.227 0.000 1.182 183 G CA -0.243 44.978 45.100 0.201 0.000 0.924 183 G HN 0.468 nan 8.290 nan 0.000 0.470 184 T N -0.533 114.158 114.554 0.227 0.000 2.792 184 T HA 0.583 4.933 4.350 -0.000 0.000 0.303 184 T C -1.811 173.083 174.700 0.322 0.000 1.310 184 T CA -0.662 61.614 62.100 0.292 0.000 1.007 184 T CB 1.617 70.698 68.868 0.356 0.000 1.335 184 T HN 0.725 nan 8.240 nan 0.000 0.504 185 H N 1.404 120.620 119.070 0.244 0.000 3.224 185 H HA 0.467 5.023 4.556 -0.000 0.000 0.331 185 H C -0.435 175.086 175.328 0.321 0.000 1.002 185 H CA -0.687 55.485 56.048 0.207 0.000 1.473 185 H CB 1.102 30.935 29.762 0.118 0.000 1.830 185 H HN 0.821 nan 8.280 nan 0.000 0.485 186 T N 1.221 115.985 114.554 0.350 0.000 2.862 186 T HA 0.121 4.471 4.350 -0.000 0.000 0.276 186 T C 0.469 175.180 174.700 0.020 0.000 0.974 186 T CA -0.976 61.228 62.100 0.174 0.000 0.966 186 T CB 1.651 70.567 68.868 0.080 0.000 1.072 186 T HN 0.602 nan 8.240 nan 0.000 0.538 187 Q N 0.526 120.304 119.800 -0.038 0.000 2.368 187 Q HA 0.345 4.685 4.340 -0.000 0.000 0.331 187 Q C -0.203 175.790 176.000 -0.012 0.000 1.086 187 Q CA 0.359 56.136 55.803 -0.043 0.000 1.031 187 Q CB -0.307 28.393 28.738 -0.064 0.000 1.125 187 Q HN 0.963 nan 8.270 nan 0.000 0.389 188 A N 4.248 127.061 122.820 -0.012 0.000 2.279 188 A HA 0.383 4.702 4.320 -0.000 0.000 0.303 188 A C -0.581 176.988 177.584 -0.025 0.000 1.108 188 A CA -0.691 51.343 52.037 -0.005 0.000 0.830 188 A CB 0.487 19.490 19.000 0.006 0.000 1.106 188 A HN 0.843 nan 8.150 nan 0.000 0.493 189 D N 1.105 121.476 120.400 -0.048 0.000 2.455 189 D HA 0.253 4.893 4.640 -0.000 0.000 0.241 189 D C -0.594 175.681 176.300 -0.041 0.000 1.138 189 D CA 0.971 54.942 54.000 -0.048 0.000 0.877 189 D CB 0.657 41.416 40.800 -0.068 0.000 1.187 189 D HN 0.471 nan 8.370 nan 0.000 0.451 190 D N 0.499 120.890 120.400 -0.016 0.000 2.780 190 D HA 0.126 4.766 4.640 -0.000 0.000 0.242 190 D C 0.495 176.804 176.300 0.016 0.000 1.135 190 D CA -0.536 53.467 54.000 0.006 0.000 0.859 190 D CB 1.696 42.501 40.800 0.009 0.000 1.530 190 D HN 0.063 nan 8.370 nan 0.000 0.493 191 S N 2.269 117.991 115.700 0.036 0.000 2.392 191 S HA -0.147 4.323 4.470 -0.000 0.000 0.232 191 S C 1.750 176.369 174.600 0.032 0.000 1.041 191 S CA 1.066 59.291 58.200 0.042 0.000 1.026 191 S CB -0.012 63.226 63.200 0.063 0.000 0.845 191 S HN 0.574 nan 8.310 nan 0.000 0.465 192 L N 1.258 122.498 121.223 0.029 0.000 2.611 192 L HA 0.375 4.715 4.340 -0.000 0.000 0.229 192 L C 0.335 177.214 176.870 0.015 0.000 1.137 192 L CA -0.003 54.851 54.840 0.023 0.000 0.901 192 L CB -0.242 41.833 42.059 0.025 0.000 1.098 192 L HN 0.363 nan 8.230 nan 0.000 0.456 193 I N -3.416 117.161 120.570 0.011 0.000 2.608 193 I HA 0.495 4.665 4.170 -0.000 0.000 0.295 193 I C 0.369 176.488 176.117 0.004 0.000 1.049 193 I CA -0.693 60.610 61.300 0.005 0.000 1.063 193 I CB 2.031 40.032 38.000 0.000 0.000 1.248 193 I HN -0.071 nan 8.210 nan 0.000 0.424 194 S N 4.058 119.760 115.700 0.003 0.000 2.584 194 S HA 0.241 4.710 4.470 -0.000 0.000 0.270 194 S C 0.721 175.320 174.600 -0.000 0.000 1.346 194 S CA -0.457 57.744 58.200 0.003 0.000 1.018 194 S CB 1.290 64.492 63.200 0.002 0.000 0.899 194 S HN 0.835 nan 8.310 nan 0.000 0.542 195 K N 0.662 121.062 120.400 0.001 0.000 2.209 195 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 195 K C 1.367 177.965 176.600 -0.002 0.000 1.048 195 K CA 1.488 57.774 56.287 -0.001 0.000 0.940 195 K CB -0.237 32.265 32.500 0.003 0.000 0.729 195 K HN 0.620 nan 8.250 nan 0.000 0.451 196 D N 0.321 120.719 120.400 -0.002 0.000 2.117 196 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 196 D C 1.796 178.090 176.300 -0.010 0.000 0.987 196 D CA 1.385 55.381 54.000 -0.006 0.000 0.829 196 D CB -0.115 40.682 40.800 -0.005 0.000 0.961 196 D HN 0.155 nan 8.370 nan 0.000 0.460 197 T N 0.747 115.296 114.554 -0.009 0.000 2.701 197 T HA -0.134 4.216 4.350 -0.000 0.000 0.263 197 T C 2.279 176.968 174.700 -0.018 0.000 1.040 197 T CA 1.907 63.999 62.100 -0.012 0.000 1.147 197 T CB -0.204 68.659 68.868 -0.009 0.000 0.865 197 T HN 0.218 nan 8.240 nan 0.000 0.426 198 S N 1.851 117.542 115.700 -0.015 0.000 2.382 198 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 198 S C 2.059 176.645 174.600 -0.024 0.000 1.027 198 S CA 1.082 59.269 58.200 -0.020 0.000 0.991 198 S CB -0.441 62.749 63.200 -0.017 0.000 0.823 198 S HN 0.465 nan 8.310 nan 0.000 0.469 199 R N 1.804 122.294 120.500 -0.016 0.000 2.091 199 R HA -0.039 4.301 4.340 -0.000 0.000 0.238 199 R C 2.454 178.735 176.300 -0.031 0.000 1.136 199 R CA 1.413 57.502 56.100 -0.017 0.000 0.959 199 R CB -0.879 29.417 30.300 -0.007 0.000 0.856 199 R HN 0.491 nan 8.270 nan 0.000 0.437 200 A N 1.027 123.829 122.820 -0.030 0.000 1.902 200 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 200 A C 2.179 179.732 177.584 -0.052 0.000 1.181 200 A CA 1.572 53.587 52.037 -0.036 0.000 0.623 200 A CB -0.533 18.451 19.000 -0.027 0.000 0.818 200 A HN 0.389 nan 8.150 nan 0.000 0.443 201 I N -0.902 119.635 120.570 -0.055 0.000 2.163 201 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 201 I C 2.781 178.821 176.117 -0.129 0.000 1.085 201 I CA 1.516 62.768 61.300 -0.079 0.000 1.347 201 I CB -0.347 37.613 38.000 -0.067 0.000 1.044 201 I HN 0.275 nan 8.210 nan 0.000 0.408 202 R N 0.585 121.019 120.500 -0.110 0.000 2.096 202 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 202 R C 2.416 178.635 176.300 -0.134 0.000 1.127 202 R CA 1.457 57.479 56.100 -0.131 0.000 0.968 202 R CB -0.452 29.810 30.300 -0.063 0.000 0.861 202 R HN 0.398 nan 8.270 nan 0.000 0.440 203 A N 0.989 123.750 122.820 -0.097 0.000 1.930 203 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 203 A C 2.065 179.589 177.584 -0.100 0.000 1.175 203 A CA 1.175 53.158 52.037 -0.091 0.000 0.627 203 A CB -0.283 18.678 19.000 -0.065 0.000 0.815 203 A HN 0.213 nan 8.150 nan 0.000 0.443 204 E N 0.133 120.272 120.200 -0.102 0.000 2.107 204 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 204 E C 2.069 178.592 176.600 -0.127 0.000 0.982 204 E CA 1.354 57.702 56.400 -0.087 0.000 0.809 204 E CB -0.229 29.432 29.700 -0.064 0.000 0.756 204 E HN 0.772 nan 8.360 nan 0.000 0.459 205 Q N -0.342 119.301 119.800 -0.263 0.000 2.079 205 Q HA -0.090 4.249 4.340 -0.000 0.000 0.200 205 Q C 2.400 178.243 176.000 -0.262 0.000 0.974 205 Q CA 1.619 57.113 55.803 -0.516 0.000 0.840 205 Q CB -0.116 27.957 28.738 -1.108 0.000 0.898 205 Q HN 0.323 nan 8.270 nan 0.000 0.430 206 M N 0.103 119.589 119.600 -0.190 0.000 2.108 206 M HA -0.241 4.239 4.480 -0.000 0.000 0.261 206 M C 2.253 178.491 176.300 -0.104 0.000 1.066 206 M CA 1.430 56.656 55.300 -0.125 0.000 1.107 206 M CB -0.256 32.270 32.600 -0.123 0.000 1.356 206 M HN 0.096 nan 8.290 nan 0.000 0.406 207 Q N 1.159 120.907 119.800 -0.085 0.000 2.084 207 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 207 Q C 1.609 177.597 176.000 -0.020 0.000 0.978 207 Q CA 1.819 57.589 55.803 -0.055 0.000 0.844 207 Q CB -0.182 28.532 28.738 -0.039 0.000 0.898 207 Q HN 0.525 nan 8.270 nan 0.000 0.426 208 E N -0.275 119.939 120.200 0.025 0.000 2.097 208 E HA -0.210 4.140 4.350 -0.000 0.000 0.196 208 E C 2.013 178.621 176.600 0.013 0.000 1.000 208 E CA 1.445 57.903 56.400 0.097 0.000 0.804 208 E CB -0.254 29.631 29.700 0.308 0.000 0.740 208 E HN 0.469 nan 8.360 nan 0.000 0.454 209 I N 0.849 121.341 120.570 -0.129 0.000 2.202 209 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 209 I C 2.666 178.682 176.117 -0.169 0.000 1.091 209 I CA 0.914 61.940 61.300 -0.458 0.000 1.368 209 I CB -0.194 37.514 38.000 -0.488 0.000 1.058 209 I HN 0.072 nan 8.210 nan 0.000 0.410 210 Q N 0.264 119.997 119.800 -0.112 0.000 2.119 210 Q HA -0.150 4.190 4.340 -0.000 0.000 0.201 210 Q C 2.296 178.270 176.000 -0.043 0.000 0.972 210 Q CA 1.780 57.535 55.803 -0.079 0.000 0.847 210 Q CB -0.499 28.186 28.738 -0.088 0.000 0.903 210 Q HN 0.459 nan 8.270 nan 0.000 0.433 211 T N 0.877 115.425 114.554 -0.009 0.000 2.788 211 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 211 T C 1.449 176.169 174.700 0.032 0.000 1.044 211 T CA 1.206 63.314 62.100 0.013 0.000 1.139 211 T CB -0.378 68.517 68.868 0.044 0.000 0.867 211 T HN 0.326 nan 8.240 nan 0.000 0.454 212 F N 1.669 121.579 119.950 -0.066 0.000 2.113 212 F HA 0.000 4.527 4.527 -0.000 0.000 0.297 212 F C 1.952 177.692 175.800 -0.100 0.000 1.103 212 F CA 0.999 58.975 58.000 -0.040 0.000 1.248 212 F CB -0.443 38.603 39.000 0.078 0.000 0.999 212 F HN 0.063 nan 8.300 nan 0.000 0.475 213 I N 0.683 121.156 120.570 -0.163 0.000 2.208 213 I HA -0.348 3.822 4.170 -0.000 0.000 0.245 213 I C 2.742 178.705 176.117 -0.257 0.000 1.097 213 I CA 1.320 62.456 61.300 -0.274 0.000 1.363 213 I CB -1.069 36.845 38.000 -0.143 0.000 1.051 213 I HN 0.312 nan 8.210 nan 0.000 0.413 214 A N 0.691 123.415 122.820 -0.159 0.000 1.877 214 A HA -0.269 4.051 4.320 -0.000 0.000 0.216 214 A C 2.383 179.878 177.584 -0.149 0.000 1.186 214 A CA 2.018 53.985 52.037 -0.117 0.000 0.620 214 A CB -0.527 18.427 19.000 -0.076 0.000 0.822 214 A HN 0.356 nan 8.150 nan 0.000 0.443 215 K N -0.629 119.660 120.400 -0.184 0.000 2.097 215 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 215 K C 2.005 178.455 176.600 -0.250 0.000 1.050 215 K CA 1.589 57.768 56.287 -0.180 0.000 0.938 215 K CB -0.090 32.324 32.500 -0.144 0.000 0.718 215 K HN 0.207 nan 8.250 nan 0.000 0.442 216 K N 1.213 121.360 120.400 -0.421 0.000 2.152 216 K HA -0.095 4.225 4.320 -0.000 0.000 0.206 216 K C -0.029 176.421 176.600 -0.249 0.000 1.048 216 K CA 1.026 57.041 56.287 -0.453 0.000 0.933 216 K CB -0.052 32.009 32.500 -0.731 0.000 0.721 216 K HN 0.270 nan 8.250 nan 0.000 0.447 217 N N 0.149 118.737 118.700 -0.188 0.000 2.738 217 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 217 N C -1.070 174.393 175.510 -0.079 0.000 1.047 217 N CA 0.894 53.882 53.050 -0.103 0.000 0.707 217 N CB -1.754 36.682 38.487 -0.085 0.000 0.937 217 N HN 0.254 nan 8.380 nan 0.000 0.545 218 I N 0.952 121.468 120.570 -0.089 0.000 2.533 218 I HA 0.106 4.276 4.170 -0.000 0.000 0.284 218 I C -1.567 174.574 176.117 0.039 0.000 1.109 218 I CA -1.442 59.794 61.300 -0.106 0.000 1.412 218 I CB 0.395 38.160 38.000 -0.392 0.000 1.396 218 I HN -0.134 nan 8.210 nan 0.000 0.543 219 P HA -0.046 nan 4.420 nan 0.000 0.264 219 P C 0.148 177.455 177.300 0.012 0.000 1.183 219 P CA -0.070 63.027 63.100 -0.005 0.000 0.763 219 P CB 0.415 32.115 31.700 -0.000 0.000 0.807 220 K N 2.198 122.521 120.400 -0.127 0.000 2.283 220 K HA -0.112 4.208 4.320 -0.000 0.000 0.202 220 K C 0.803 177.346 176.600 -0.094 0.000 1.048 220 K CA 1.342 57.471 56.287 -0.264 0.000 0.948 220 K CB -0.594 31.721 32.500 -0.309 0.000 0.742 220 K HN 0.594 nan 8.250 nan 0.000 0.458 221 D N 0.500 120.881 120.400 -0.032 0.000 2.336 221 D HA -0.033 4.607 4.640 -0.000 0.000 0.229 221 D C -0.142 176.227 176.300 0.116 0.000 1.061 221 D CA 0.089 54.101 54.000 0.020 0.000 0.875 221 D CB -0.145 40.650 40.800 -0.008 0.000 0.904 221 D HN 0.148 nan 8.370 nan 0.000 0.525 222 E N 0.071 120.342 120.200 0.119 0.000 2.191 222 E HA 0.412 4.762 4.350 -0.000 0.000 0.274 222 E C -0.544 176.112 176.600 0.094 0.000 0.948 222 E CA -1.043 55.472 56.400 0.192 0.000 0.802 222 E CB 2.588 32.408 29.700 0.201 0.000 1.137 222 E HN 0.139 nan 8.360 nan 0.000 0.397 223 I N 3.152 123.712 120.570 -0.018 0.000 2.472 223 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 223 I C -0.938 175.032 176.117 -0.245 0.000 1.016 223 I CA -0.318 60.802 61.300 -0.301 0.000 1.348 223 I CB 0.465 38.081 38.000 -0.639 0.000 1.417 223 I HN 0.438 nan 8.210 nan 0.000 0.521 224 I N 7.354 127.683 120.570 -0.401 0.000 2.436 224 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 224 I C -1.104 174.778 176.117 -0.393 0.000 1.010 224 I CA -0.452 60.694 61.300 -0.256 0.000 1.098 224 I CB 1.480 39.302 38.000 -0.296 0.000 1.266 224 I HN 0.371 nan 8.210 nan 0.000 0.434 225 F N 6.068 126.016 119.950 -0.004 0.000 2.458 225 F HA 0.641 5.168 4.527 -0.000 0.000 0.330 225 F C 0.038 175.896 175.800 0.096 0.000 1.082 225 F CA -0.696 57.304 58.000 0.000 0.000 0.995 225 F CB 1.682 40.704 39.000 0.036 0.000 1.170 225 F HN 0.153 nan 8.300 nan 0.000 0.478 226 I N 1.920 122.690 120.570 0.334 0.000 2.468 226 I HA 0.645 4.815 4.170 -0.000 0.000 0.285 226 I C -0.137 176.180 176.117 0.333 0.000 1.039 226 I CA -0.338 61.132 61.300 0.284 0.000 1.074 226 I CB 1.752 39.881 38.000 0.214 0.000 1.228 226 I HN 0.714 nan 8.210 nan 0.000 0.436 227 G N 3.048 112.011 108.800 0.272 0.000 2.672 227 G HA2 0.877 4.837 3.960 -0.000 0.000 0.292 227 G HA3 0.877 4.837 3.960 -0.000 0.000 0.292 227 G C -0.656 174.364 174.900 0.200 0.000 1.375 227 G CA -0.399 44.840 45.100 0.232 0.000 0.890 227 G HN 0.986 nan 8.290 nan 0.000 0.476 228 G N -0.401 108.500 108.800 0.169 0.000 2.293 228 G HA2 0.320 4.280 3.960 -0.000 0.000 0.282 228 G HA3 0.320 4.280 3.960 -0.000 0.000 0.282 228 G C -1.657 173.322 174.900 0.131 0.000 1.299 228 G CA -0.075 45.100 45.100 0.125 0.000 1.018 228 G HN 0.905 nan 8.290 nan 0.000 0.478 229 D N 1.073 121.517 120.400 0.072 0.000 2.411 229 D HA 0.391 5.031 4.640 -0.000 0.000 0.225 229 D C 1.502 177.964 176.300 0.270 0.000 1.156 229 D CA -0.573 53.470 54.000 0.072 0.000 0.874 229 D CB 0.537 41.197 40.800 -0.232 0.000 1.034 229 D HN 0.211 nan 8.370 nan 0.000 0.502 230 L N 3.108 124.545 121.223 0.356 0.000 2.492 230 L HA 0.058 4.398 4.340 -0.000 0.000 0.223 230 L C 0.881 177.935 176.870 0.306 0.000 1.132 230 L CA 0.451 55.512 54.840 0.369 0.000 0.850 230 L CB -0.949 41.389 42.059 0.464 0.000 0.966 230 L HN 0.588 nan 8.230 nan 0.000 0.454 231 N N -0.086 118.792 118.700 0.298 0.000 2.741 231 N HA -0.168 4.572 4.740 -0.000 0.000 0.250 231 N C -0.377 175.254 175.510 0.202 0.000 1.115 231 N CA 0.435 53.607 53.050 0.202 0.000 0.724 231 N CB -1.062 37.515 38.487 0.149 0.000 1.090 231 N HN 0.059 nan 8.380 nan 0.000 0.558 232 V N 1.224 121.336 119.914 0.330 0.000 2.378 232 V HA 0.268 4.388 4.120 -0.000 0.000 0.288 232 V C 0.432 176.822 176.094 0.493 0.000 1.016 232 V CA -1.001 61.496 62.300 0.330 0.000 0.840 232 V CB 1.840 33.827 31.823 0.273 0.000 0.994 232 V HN 0.171 nan 8.190 nan 0.000 0.431 233 N N 3.343 122.256 118.700 0.354 0.000 2.497 233 N HA 0.080 4.820 4.740 -0.000 0.000 0.268 233 N C -0.576 175.171 175.510 0.394 0.000 1.171 233 N CA -0.088 53.187 53.050 0.374 0.000 0.948 233 N CB 0.370 38.992 38.487 0.225 0.000 1.069 233 N HN 0.606 nan 8.380 nan 0.000 0.460 234 Y N 3.119 123.600 120.300 0.301 0.000 2.702 234 Y HA 0.233 4.783 4.550 -0.000 0.000 0.336 234 Y C 1.561 177.364 175.900 -0.162 0.000 1.235 234 Y CA 1.404 59.433 58.100 -0.117 0.000 1.492 234 Y CB 0.238 38.599 38.460 -0.165 0.000 1.308 234 Y HN 0.802 nan 8.280 nan 0.000 0.589 235 G N 3.087 111.108 108.800 -1.298 0.000 2.143 235 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.248 235 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.248 235 G C 0.083 174.820 174.900 -0.271 0.000 0.991 235 G CA 0.402 44.971 45.100 -0.885 0.000 0.689 235 G HN 1.119 nan 8.290 nan 0.000 0.522 236 T N -3.082 111.420 114.554 -0.086 0.000 2.923 236 T HA 0.609 4.959 4.350 -0.000 0.000 0.281 236 T C 0.961 175.697 174.700 0.059 0.000 0.995 236 T CA 0.213 62.323 62.100 0.016 0.000 0.985 236 T CB 1.614 70.523 68.868 0.069 0.000 1.114 236 T HN -0.151 nan 8.240 nan 0.000 0.548 237 D N 0.101 120.521 120.400 0.033 0.000 2.133 237 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 237 D C 1.801 178.146 176.300 0.075 0.000 0.997 237 D CA 1.493 55.510 54.000 0.028 0.000 0.840 237 D CB -0.200 40.592 40.800 -0.012 0.000 0.947 237 D HN 0.854 nan 8.370 nan 0.000 0.452 238 E N -0.857 119.385 120.200 0.070 0.000 2.110 238 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 238 E C 2.037 178.673 176.600 0.061 0.000 0.988 238 E CA 0.608 57.044 56.400 0.059 0.000 0.804 238 E CB -0.137 29.600 29.700 0.061 0.000 0.745 238 E HN 0.350 nan 8.360 nan 0.000 0.458 239 Y N 1.129 121.424 120.300 -0.008 0.000 2.097 239 Y HA -0.321 4.229 4.550 -0.000 0.000 0.282 239 Y C 2.467 178.311 175.900 -0.094 0.000 1.152 239 Y CA 2.409 60.477 58.100 -0.053 0.000 1.136 239 Y CB -0.575 37.836 38.460 -0.081 0.000 0.975 239 Y HN 0.253 nan 8.280 nan 0.000 0.498 240 H N 0.071 119.119 119.070 -0.037 0.000 2.289 240 H HA -0.197 4.359 4.556 -0.000 0.000 0.294 240 H C 1.443 176.650 175.328 -0.202 0.000 1.095 240 H CA 2.374 58.351 56.048 -0.119 0.000 1.256 240 H CB -0.369 29.363 29.762 -0.050 0.000 1.359 240 H HN 0.399 nan 8.280 nan 0.000 0.487 241 D N 0.345 120.745 120.400 -0.001 0.000 2.144 241 D HA -0.134 4.506 4.640 -0.000 0.000 0.200 241 D C 2.560 178.719 176.300 -0.234 0.000 0.978 241 D CA 1.016 54.973 54.000 -0.072 0.000 0.833 241 D CB -0.450 40.355 40.800 0.008 0.000 0.961 241 D HN 0.445 nan 8.370 nan 0.000 0.470 242 M N 0.107 119.535 119.600 -0.287 0.000 2.108 242 M HA -0.172 4.308 4.480 -0.000 0.000 0.261 242 M C 1.745 177.737 176.300 -0.513 0.000 1.066 242 M CA 1.314 56.397 55.300 -0.363 0.000 1.107 242 M CB -0.041 32.323 32.600 -0.393 0.000 1.356 242 M HN -0.004 nan 8.290 nan 0.000 0.406 243 L N 0.101 120.920 121.223 -0.673 0.000 2.043 243 L HA -0.275 4.065 4.340 -0.000 0.000 0.212 243 L C 2.553 179.136 176.870 -0.479 0.000 1.075 243 L CA 1.288 55.722 54.840 -0.676 0.000 0.752 243 L CB -1.027 40.634 42.059 -0.663 0.000 0.891 243 L HN 0.311 nan 8.230 nan 0.000 0.432 244 K N 0.133 120.286 120.400 -0.411 0.000 2.103 244 K HA -0.016 4.303 4.320 -0.000 0.000 0.204 244 K C 2.113 178.573 176.600 -0.232 0.000 1.052 244 K CA 1.035 57.146 56.287 -0.292 0.000 0.945 244 K CB -0.263 32.092 32.500 -0.243 0.000 0.722 244 K HN 0.317 nan 8.250 nan 0.000 0.443 245 L N 0.486 121.571 121.223 -0.231 0.000 2.109 245 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 245 L C 2.175 178.933 176.870 -0.187 0.000 1.086 245 L CA 0.736 55.469 54.840 -0.179 0.000 0.760 245 L CB -0.200 41.764 42.059 -0.159 0.000 0.910 245 L HN 0.040 nan 8.230 nan 0.000 0.437 246 L N -0.930 120.147 121.223 -0.244 0.000 2.509 246 L HA 0.018 4.358 4.340 -0.000 0.000 0.222 246 L C 0.619 177.348 176.870 -0.236 0.000 1.123 246 L CA 0.105 54.803 54.840 -0.235 0.000 0.856 246 L CB -0.305 41.579 42.059 -0.291 0.000 0.985 246 L HN 0.459 nan 8.230 nan 0.000 0.456 247 N N 1.003 119.551 118.700 -0.254 0.000 2.708 247 N HA -0.160 4.580 4.740 -0.000 0.000 0.255 247 N C -0.671 174.688 175.510 -0.252 0.000 1.046 247 N CA 0.267 53.183 53.050 -0.223 0.000 0.715 247 N CB -0.400 37.996 38.487 -0.151 0.000 0.895 247 N HN 0.210 nan 8.380 nan 0.000 0.545 248 V N -2.566 117.128 119.914 -0.367 0.000 3.160 248 V HA 0.898 5.017 4.120 -0.000 0.000 0.310 248 V C 0.127 175.981 176.094 -0.400 0.000 1.181 248 V CA -0.671 61.390 62.300 -0.398 0.000 1.047 248 V CB 2.139 33.576 31.823 -0.644 0.000 1.068 248 V HN 0.147 nan 8.190 nan 0.000 0.441 249 S N 0.335 115.886 115.700 -0.248 0.000 2.648 249 S HA 0.644 5.113 4.470 -0.000 0.000 0.305 249 S C -0.118 174.486 174.600 0.006 0.000 1.094 249 S CA -0.604 57.505 58.200 -0.151 0.000 0.983 249 S CB 1.715 64.877 63.200 -0.063 0.000 1.101 249 S HN 0.962 nan 8.310 nan 0.000 0.514 250 S N 3.129 118.868 115.700 0.066 0.000 2.549 250 S HA 0.214 4.684 4.470 -0.000 0.000 0.286 250 S C -2.173 172.545 174.600 0.197 0.000 1.314 250 S CA -0.648 57.645 58.200 0.155 0.000 1.062 250 S CB -0.249 63.009 63.200 0.095 0.000 0.865 250 S HN 0.402 nan 8.310 nan 0.000 0.498 251 P HA 0.061 nan 4.420 nan 0.000 0.267 251 P C -0.607 176.797 177.300 0.173 0.000 1.195 251 P CA -0.075 63.199 63.100 0.290 0.000 0.773 251 P CB 0.290 32.185 31.700 0.325 0.000 0.837 252 A N 2.041 124.825 122.820 -0.060 0.000 2.531 252 A HA 0.345 4.665 4.320 -0.000 0.000 0.236 252 A C 1.246 178.862 177.584 0.053 0.000 1.062 252 A CA 0.495 52.471 52.037 -0.102 0.000 0.760 252 A CB -1.671 17.108 19.000 -0.369 0.000 0.995 252 A HN 0.912 nan 8.150 nan 0.000 0.501 253 N N -0.083 118.684 118.700 0.112 0.000 2.699 253 N HA -0.195 4.545 4.740 -0.000 0.000 0.256 253 N C -0.196 175.388 175.510 0.125 0.000 0.993 253 N CA 1.153 54.282 53.050 0.133 0.000 0.759 253 N CB -2.077 36.496 38.487 0.144 0.000 0.906 253 N HN 1.301 nan 8.380 nan 0.000 0.541 254 F N 0.903 120.847 119.950 -0.010 0.000 2.495 254 F HA 0.286 4.813 4.527 -0.000 0.000 0.365 254 F C 0.860 176.570 175.800 -0.151 0.000 1.090 254 F CA -0.216 57.724 58.000 -0.099 0.000 1.235 254 F CB 0.790 39.705 39.000 -0.142 0.000 1.119 254 F HN 0.530 nan 8.300 nan 0.000 0.562 255 N N 4.111 122.384 118.700 -0.712 0.000 2.546 255 N HA 0.232 4.972 4.740 -0.000 0.000 0.238 255 N C 0.780 175.874 175.510 -0.693 0.000 0.984 255 N CA -0.027 52.735 53.050 -0.480 0.000 0.935 255 N CB 0.818 39.143 38.487 -0.271 0.000 1.122 255 N HN 0.902 nan 8.380 nan 0.000 0.510 256 G N 1.436 109.950 108.800 -0.476 0.000 2.712 256 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.212 256 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.212 256 G C 1.419 176.303 174.900 -0.026 0.000 1.142 256 G CA 0.708 45.542 45.100 -0.444 0.000 0.789 256 G HN 0.671 nan 8.290 nan 0.000 0.535 257 Q N -0.312 119.492 119.800 0.006 0.000 2.364 257 Q HA 0.282 4.622 4.340 -0.000 0.000 0.209 257 Q C 1.502 177.566 176.000 0.106 0.000 0.977 257 Q CA 0.859 56.703 55.803 0.069 0.000 0.885 257 Q CB -0.411 28.350 28.738 0.037 0.000 0.941 257 Q HN 0.440 nan 8.270 nan 0.000 0.464 258 M N -0.191 119.482 119.600 0.122 0.000 2.184 258 M HA 0.533 5.013 4.480 -0.000 0.000 0.296 258 M C -0.006 176.512 176.300 0.362 0.000 1.165 258 M CA -0.610 54.830 55.300 0.234 0.000 1.175 258 M CB 1.166 33.913 32.600 0.245 0.000 1.392 258 M HN 0.405 nan 8.290 nan 0.000 0.457 259 A N 0.112 123.094 122.820 0.269 0.000 2.408 259 A HA 0.532 4.852 4.320 -0.000 0.000 0.295 259 A C 0.436 178.057 177.584 0.062 0.000 1.040 259 A CA -0.124 52.026 52.037 0.189 0.000 0.707 259 A CB 0.612 19.730 19.000 0.196 0.000 1.235 259 A HN 0.914 nan 8.150 nan 0.000 0.418 260 T N -1.729 112.710 114.554 -0.193 0.000 3.067 260 T HA 0.059 4.409 4.350 -0.000 0.000 0.257 260 T C 0.138 174.765 174.700 -0.122 0.000 1.105 260 T CA 0.773 62.776 62.100 -0.162 0.000 1.104 260 T CB -0.116 68.529 68.868 -0.370 0.000 0.925 260 T HN 0.687 nan 8.240 nan 0.000 0.498 261 W N 2.068 123.184 121.300 -0.306 0.000 2.453 261 W HA 0.567 5.227 4.660 -0.000 0.000 0.310 261 W C -1.872 174.495 176.519 -0.253 0.000 1.000 261 W CA -1.019 56.048 57.345 -0.464 0.000 1.367 261 W CB 1.178 30.315 29.460 -0.538 0.000 1.269 261 W HN -0.094 nan 8.180 nan 0.000 0.418 262 D N 7.323 127.389 120.400 -0.555 0.000 2.375 262 D HA 0.294 4.934 4.640 -0.000 0.000 0.259 262 D C -1.853 174.189 176.300 -0.430 0.000 1.235 262 D CA -2.099 51.718 54.000 -0.306 0.000 0.924 262 D CB 2.105 42.925 40.800 0.034 0.000 1.143 262 D HN 0.083 nan 8.370 nan 0.000 0.529 263 P HA -0.074 nan 4.420 nan 0.000 0.228 263 P C 1.300 178.509 177.300 -0.153 0.000 1.151 263 P CA 0.979 63.861 63.100 -0.363 0.000 0.770 263 P CB 0.174 31.690 31.700 -0.305 0.000 0.786 264 T N -4.978 109.519 114.554 -0.094 0.000 3.067 264 T HA -0.029 4.321 4.350 -0.000 0.000 0.261 264 T C 1.469 176.159 174.700 -0.016 0.000 1.110 264 T CA 1.628 63.707 62.100 -0.035 0.000 1.113 264 T CB -1.017 67.846 68.868 -0.009 0.000 0.917 264 T HN 0.201 nan 8.240 nan 0.000 0.499 265 T N -2.246 112.308 114.554 0.001 0.000 2.954 265 T HA 0.252 4.602 4.350 -0.000 0.000 0.252 265 T C 0.633 175.385 174.700 0.085 0.000 0.983 265 T CA -0.458 61.677 62.100 0.059 0.000 0.941 265 T CB -0.298 68.642 68.868 0.121 0.000 1.141 265 T HN 0.282 nan 8.240 nan 0.000 0.500 266 N N 2.573 121.273 118.700 -0.000 0.000 2.411 266 N HA 0.125 4.865 4.740 -0.000 0.000 0.259 266 N C 1.475 176.970 175.510 -0.025 0.000 1.103 266 N CA 0.583 53.602 53.050 -0.052 0.000 0.954 266 N CB 1.780 40.059 38.487 -0.347 0.000 1.085 266 N HN 0.444 nan 8.380 nan 0.000 0.485 267 S N 4.454 120.192 115.700 0.063 0.000 2.383 267 S HA -0.197 4.273 4.470 -0.000 0.000 0.229 267 S C 1.854 176.595 174.600 0.236 0.000 1.030 267 S CA 1.038 59.321 58.200 0.138 0.000 1.002 267 S CB -0.142 63.155 63.200 0.163 0.000 0.829 267 S HN 0.686 nan 8.310 nan 0.000 0.467 268 M N 0.770 120.441 119.600 0.120 0.000 2.200 268 M HA 0.145 4.625 4.480 -0.000 0.000 0.265 268 M C 2.108 178.422 176.300 0.024 0.000 1.066 268 M CA 1.173 56.500 55.300 0.045 0.000 1.127 268 M CB -0.542 32.050 32.600 -0.013 0.000 1.379 268 M HN 0.273 nan 8.290 nan 0.000 0.420 269 L N -0.201 120.946 121.223 -0.126 0.000 2.240 269 L HA -0.102 4.238 4.340 -0.000 0.000 0.211 269 L C 2.271 179.107 176.870 -0.056 0.000 1.106 269 L CA 0.828 55.561 54.840 -0.180 0.000 0.793 269 L CB -0.483 41.264 42.059 -0.520 0.000 0.927 269 L HN 0.263 nan 8.230 nan 0.000 0.446 270 K N -0.027 120.366 120.400 -0.011 0.000 2.152 270 K HA -0.233 4.087 4.320 -0.000 0.000 0.206 270 K C 1.992 178.637 176.600 0.075 0.000 1.048 270 K CA 1.319 57.622 56.287 0.026 0.000 0.933 270 K CB 0.038 32.561 32.500 0.037 0.000 0.721 270 K HN 0.095 nan 8.250 nan 0.000 0.447 271 E N 0.685 120.979 120.200 0.157 0.000 2.028 271 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 271 E C 1.894 178.561 176.600 0.111 0.000 0.984 271 E CA 2.003 58.521 56.400 0.197 0.000 0.800 271 E CB -0.006 29.933 29.700 0.398 0.000 0.758 271 E HN 0.236 nan 8.360 nan 0.000 0.448 272 S N -1.668 114.078 115.700 0.078 0.000 2.441 272 S HA 0.000 4.470 4.470 -0.000 0.000 0.224 272 S C 0.511 174.825 174.600 -0.476 0.000 1.043 272 S CA 0.213 58.320 58.200 -0.154 0.000 0.948 272 S CB -0.146 62.961 63.200 -0.155 0.000 0.810 272 S HN 0.259 nan 8.310 nan 0.000 0.504 273 Y N 1.977 122.284 120.300 0.011 0.000 2.501 273 Y HA 0.436 4.986 4.550 -0.000 0.000 0.331 273 Y C -2.197 173.693 175.900 -0.017 0.000 0.950 273 Y CA -2.120 56.002 58.100 0.037 0.000 1.120 273 Y CB 1.073 39.614 38.460 0.135 0.000 1.154 273 Y HN 0.188 nan 8.280 nan 0.000 0.630 274 P HA -0.151 nan 4.420 nan 0.000 0.222 274 P C 0.984 178.314 177.300 0.050 0.000 1.147 274 P CA 1.369 64.490 63.100 0.035 0.000 0.790 274 P CB 0.583 32.300 31.700 0.029 0.000 0.780 275 K N -0.609 119.845 120.400 0.089 0.000 2.356 275 K HA 0.232 4.552 4.320 -0.000 0.000 0.195 275 K C 1.230 177.902 176.600 0.120 0.000 1.037 275 K CA -0.043 56.298 56.287 0.090 0.000 1.014 275 K CB -0.115 32.436 32.500 0.085 0.000 0.815 275 K HN 0.063 nan 8.250 nan 0.000 0.507 276 A N 1.585 124.514 122.820 0.182 0.000 2.445 276 A HA 0.467 4.786 4.320 -0.000 0.000 0.242 276 A C 0.124 177.830 177.584 0.202 0.000 1.075 276 A CA -0.098 52.084 52.037 0.240 0.000 0.777 276 A CB 0.197 19.453 19.000 0.428 0.000 1.013 276 A HN 0.255 nan 8.150 nan 0.000 0.493 277 A N 3.316 126.257 122.820 0.202 0.000 2.425 277 A HA 0.558 4.878 4.320 -0.000 0.000 0.249 277 A C -2.258 175.475 177.584 0.249 0.000 1.084 277 A CA -1.170 50.970 52.037 0.172 0.000 0.781 277 A CB -0.611 18.471 19.000 0.137 0.000 1.019 277 A HN 0.640 nan 8.150 nan 0.000 0.490 278 P HA 0.211 nan 4.420 nan 0.000 0.267 278 P C -0.372 177.092 177.300 0.273 0.000 1.200 278 P CA 0.326 63.547 63.100 0.201 0.000 0.772 278 P CB 0.532 32.305 31.700 0.122 0.000 0.855 279 E N 0.601 121.008 120.200 0.346 0.000 2.392 279 E HA 0.363 4.712 4.350 -0.000 0.000 0.269 279 E C -1.459 175.304 176.600 0.271 0.000 0.924 279 E CA -0.718 55.851 56.400 0.282 0.000 0.784 279 E CB 1.897 31.707 29.700 0.183 0.000 1.292 279 E HN 0.388 nan 8.360 nan 0.000 0.447 280 Y N 2.172 122.578 120.300 0.177 0.000 2.388 280 Y HA 0.318 4.868 4.550 -0.000 0.000 0.328 280 Y C -0.098 175.855 175.900 0.087 0.000 0.963 280 Y CA -0.137 58.037 58.100 0.122 0.000 1.240 280 Y CB 0.367 38.933 38.460 0.177 0.000 1.118 280 Y HN 0.435 nan 8.280 nan 0.000 0.484 281 L N 3.646 124.858 121.223 -0.019 0.000 2.993 281 L HA 0.332 4.672 4.340 -0.000 0.000 0.264 281 L C -0.794 176.040 176.870 -0.061 0.000 1.154 281 L CA 0.098 55.004 54.840 0.109 0.000 0.972 281 L CB 0.714 42.860 42.059 0.145 0.000 1.373 281 L HN 0.512 nan 8.230 nan 0.000 0.564 282 D N -0.458 119.700 120.400 -0.404 0.000 2.308 282 D HA 0.556 5.196 4.640 -0.000 0.000 0.242 282 D C -1.267 174.764 176.300 -0.448 0.000 1.059 282 D CA -0.032 53.807 54.000 -0.267 0.000 0.830 282 D CB 1.463 42.170 40.800 -0.155 0.000 1.161 282 D HN -0.129 nan 8.370 nan 0.000 0.494 283 Y N 0.640 120.966 120.300 0.043 0.000 2.562 283 Y HA 0.568 5.118 4.550 -0.000 0.000 0.345 283 Y C -0.613 175.185 175.900 -0.171 0.000 1.045 283 Y CA -1.175 56.846 58.100 -0.131 0.000 1.028 283 Y CB 1.667 39.794 38.460 -0.555 0.000 1.297 283 Y HN 0.174 nan 8.280 nan 0.000 0.463 284 I N 2.783 123.371 120.570 0.030 0.000 2.468 284 I HA 0.390 4.560 4.170 -0.000 0.000 0.285 284 I C -1.276 175.057 176.117 0.360 0.000 1.039 284 I CA -0.299 61.130 61.300 0.214 0.000 1.074 284 I CB 1.077 39.319 38.000 0.402 0.000 1.228 284 I HN 0.382 nan 8.210 nan 0.000 0.436 285 F N 4.592 124.823 119.950 0.468 0.000 2.497 285 F HA 0.639 5.166 4.527 -0.000 0.000 0.331 285 F C 0.129 175.946 175.800 0.028 0.000 1.060 285 F CA -1.202 56.972 58.000 0.290 0.000 0.989 285 F CB 1.882 40.945 39.000 0.104 0.000 1.245 285 F HN -0.012 nan 8.300 nan 0.000 0.486 286 V N 1.316 121.228 119.914 -0.003 0.000 2.435 286 V HA 0.182 4.302 4.120 -0.000 0.000 0.290 286 V C -0.009 175.969 176.094 -0.194 0.000 1.030 286 V CA -0.872 61.214 62.300 -0.358 0.000 0.881 286 V CB 1.392 32.851 31.823 -0.607 0.000 0.983 286 V HN 0.614 nan 8.190 nan 0.000 0.445 287 E N 3.239 123.306 120.200 -0.222 0.000 2.360 287 E HA 0.096 4.446 4.350 -0.000 0.000 0.269 287 E C 0.293 176.818 176.600 -0.126 0.000 1.022 287 E CA -0.142 56.165 56.400 -0.156 0.000 0.887 287 E CB 0.873 30.480 29.700 -0.156 0.000 0.990 287 E HN 0.575 nan 8.360 nan 0.000 0.426 288 N N 2.484 121.120 118.700 -0.107 0.000 2.409 288 N HA -0.037 4.703 4.740 -0.000 0.000 0.179 288 N C 1.301 176.766 175.510 -0.075 0.000 1.032 288 N CA 0.778 53.768 53.050 -0.100 0.000 0.898 288 N CB 0.101 38.518 38.487 -0.117 0.000 0.971 288 N HN 0.565 nan 8.380 nan 0.000 0.441 289 G N -1.074 107.712 108.800 -0.024 0.000 2.920 289 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.208 289 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.208 289 G C 0.125 174.863 174.900 -0.270 0.000 1.159 289 G CA 0.318 45.357 45.100 -0.101 0.000 0.784 289 G HN 0.317 nan 8.290 nan 0.000 0.535 290 H N -1.570 117.409 119.070 -0.152 0.000 3.024 290 H HA 0.683 5.239 4.556 0.000 0.000 0.305 290 H C 0.343 175.569 175.328 -0.169 0.000 1.506 290 H CA -0.274 55.680 56.048 -0.157 0.000 1.324 290 H CB 0.927 30.578 29.762 -0.185 0.000 1.925 290 H HN 0.105 nan 8.280 nan 0.000 0.661 291 A N 0.731 123.533 122.820 -0.030 0.000 2.483 291 A HA 0.384 4.703 4.320 -0.000 0.000 0.238 291 A C -0.123 177.336 177.584 -0.209 0.000 1.070 291 A CA 0.145 52.120 52.037 -0.103 0.000 0.770 291 A CB -0.022 18.942 19.000 -0.061 0.000 1.008 291 A HN 0.597 nan 8.150 nan 0.000 0.497 292 R N 1.699 122.098 120.500 -0.169 0.000 2.744 292 R HA 0.521 4.861 4.340 -0.000 0.000 0.279 292 R C -2.640 173.598 176.300 -0.104 0.000 0.977 292 R CA -1.673 54.323 56.100 -0.173 0.000 0.906 292 R CB 1.831 32.064 30.300 -0.112 0.000 1.197 292 R HN 0.643 nan 8.270 nan 0.000 0.463 293 P HA 0.036 nan 4.420 nan 0.000 0.274 293 P C 0.007 177.383 177.300 0.126 0.000 1.256 293 P CA -0.216 62.929 63.100 0.075 0.000 0.795 293 P CB 0.689 32.503 31.700 0.191 0.000 1.038 294 H N -0.524 118.599 119.070 0.089 0.000 2.423 294 H HA 0.042 4.598 4.556 -0.000 0.000 0.297 294 H C 0.061 175.448 175.328 0.098 0.000 1.075 294 H CA 1.484 57.583 56.048 0.085 0.000 1.342 294 H CB 0.062 29.882 29.762 0.097 0.000 1.395 294 H HN 0.293 nan 8.280 nan 0.000 0.530 295 S N -0.307 115.400 115.700 0.013 0.000 2.668 295 S HA 0.290 4.760 4.470 -0.000 0.000 0.277 295 S C -2.118 172.531 174.600 0.080 0.000 1.170 295 S CA -0.810 57.343 58.200 -0.079 0.000 0.994 295 S CB 0.330 63.558 63.200 0.048 0.000 1.051 295 S HN 0.452 nan 8.310 nan 0.000 0.484 296 W N 6.809 127.919 121.300 -0.317 0.000 2.739 296 W HA 0.506 5.166 4.660 -0.000 0.000 0.331 296 W C -1.460 174.746 176.519 -0.521 0.000 1.049 296 W CA -0.401 56.796 57.345 -0.247 0.000 1.234 296 W CB 1.389 30.824 29.460 -0.041 0.000 1.404 296 W HN 0.719 nan 8.180 nan 0.000 0.477 297 H N 3.754 122.201 119.070 -1.038 0.000 2.797 297 H HA 0.382 4.938 4.556 -0.000 0.000 0.372 297 H C -0.940 173.717 175.328 -1.117 0.000 1.168 297 H CA -0.795 54.667 56.048 -0.977 0.000 1.163 297 H CB 2.573 31.567 29.762 -1.281 0.000 1.778 297 H HN 0.387 nan 8.280 nan 0.000 0.551 298 N N 0.977 119.443 118.700 -0.390 0.000 2.238 298 N HA 0.261 5.001 4.740 -0.000 0.000 0.302 298 N C -0.991 174.460 175.510 -0.098 0.000 1.072 298 N CA -0.612 52.320 53.050 -0.197 0.000 0.792 298 N CB 2.843 41.386 38.487 0.093 0.000 1.425 298 N HN 0.342 nan 8.380 nan 0.000 0.478 299 K N 1.812 122.212 120.400 0.000 0.000 2.443 299 K HA 0.359 4.679 4.320 -0.000 0.000 0.252 299 K C -1.395 175.149 176.600 -0.093 0.000 0.933 299 K CA -0.570 55.713 56.287 -0.006 0.000 0.792 299 K CB 1.630 34.191 32.500 0.102 0.000 1.185 299 K HN 0.176 nan 8.250 nan 0.000 0.425 300 V N 5.755 125.571 119.914 -0.164 0.000 2.488 300 V HA 0.243 4.363 4.120 -0.000 0.000 0.277 300 V C -0.089 175.740 176.094 -0.441 0.000 1.046 300 V CA -0.572 61.534 62.300 -0.322 0.000 0.986 300 V CB 0.764 32.353 31.823 -0.391 0.000 0.989 300 V HN 0.629 nan 8.190 nan 0.000 0.475 301 L N 5.401 126.344 121.223 -0.465 0.000 2.257 301 L HA 0.437 4.777 4.340 -0.000 0.000 0.290 301 L C 0.295 176.784 176.870 -0.635 0.000 1.044 301 L CA -0.450 54.125 54.840 -0.442 0.000 0.810 301 L CB 0.496 42.340 42.059 -0.358 0.000 1.193 301 L HN 0.676 nan 8.230 nan 0.000 0.425 302 H N 0.005 118.806 119.070 -0.449 0.000 2.567 302 H HA 0.050 4.606 4.556 -0.000 0.000 0.294 302 H C 0.700 175.830 175.328 -0.330 0.000 1.050 302 H CA -0.113 55.518 56.048 -0.696 0.000 1.168 302 H CB 0.185 29.584 29.762 -0.605 0.000 1.422 302 H HN 0.508 nan 8.280 nan 0.000 0.562 303 T N 1.226 115.729 114.554 -0.085 0.000 2.888 303 T HA 0.047 4.397 4.350 -0.000 0.000 0.301 303 T C 0.292 175.131 174.700 0.231 0.000 1.001 303 T CA -0.504 61.651 62.100 0.092 0.000 1.147 303 T CB 0.167 69.123 68.868 0.147 0.000 0.931 303 T HN 0.135 nan 8.240 nan 0.000 0.541 304 K N 3.569 124.057 120.400 0.148 0.000 2.237 304 K HA 0.410 4.730 4.320 -0.000 0.000 0.270 304 K C 0.919 177.456 176.600 -0.105 0.000 1.015 304 K CA -0.564 55.758 56.287 0.058 0.000 0.949 304 K CB 1.179 33.699 32.500 0.034 0.000 0.976 304 K HN 0.937 nan 8.250 nan 0.000 0.472 305 S N 1.403 116.781 115.700 -0.536 0.000 2.645 305 S HA 0.449 4.919 4.470 -0.000 0.000 0.266 305 S C -2.349 172.152 174.600 -0.165 0.000 1.258 305 S CA -1.178 56.511 58.200 -0.852 0.000 0.990 305 S CB 0.340 62.886 63.200 -1.091 0.000 0.967 305 S HN 0.397 nan 8.310 nan 0.000 0.556 306 P HA 0.111 nan 4.420 nan 0.000 0.268 306 P C -0.418 176.986 177.300 0.172 0.000 1.208 306 P CA -0.162 62.993 63.100 0.093 0.000 0.777 306 P CB 0.246 32.029 31.700 0.138 0.000 0.875 307 Q N 1.783 121.656 119.800 0.120 0.000 2.349 307 Q HA 0.074 4.414 4.340 -0.000 0.000 0.287 307 Q C -0.399 175.747 176.000 0.244 0.000 1.044 307 Q CA 0.983 56.834 55.803 0.080 0.000 0.918 307 Q CB 0.451 29.195 28.738 0.011 0.000 1.242 307 Q HN 0.599 nan 8.270 nan 0.000 0.405 308 W N 0.132 121.501 121.300 0.115 0.000 3.083 308 W HA 0.635 5.295 4.660 -0.000 0.000 0.333 308 W C -1.525 175.071 176.519 0.129 0.000 1.217 308 W CA -0.944 56.497 57.345 0.160 0.000 1.170 308 W CB 0.916 30.571 29.460 0.325 0.000 1.437 308 W HN 0.350 nan 8.180 nan 0.000 0.557 309 S N 1.202 117.090 115.700 0.313 0.000 2.548 309 S HA 0.733 5.203 4.470 -0.000 0.000 0.286 309 S C -0.429 174.334 174.600 0.272 0.000 1.098 309 S CA -0.620 57.652 58.200 0.119 0.000 0.930 309 S CB 2.325 65.530 63.200 0.008 0.000 1.070 309 S HN 0.682 nan 8.310 nan 0.000 0.480 310 V N -0.837 119.206 119.914 0.216 0.000 3.102 310 V HA 0.860 4.980 4.120 -0.000 0.000 0.312 310 V C -0.901 175.290 176.094 0.163 0.000 1.135 310 V CA -0.910 61.523 62.300 0.222 0.000 1.022 310 V CB 1.734 33.728 31.823 0.285 0.000 1.056 310 V HN 0.537 nan 8.190 nan 0.000 0.436 311 K N 0.756 121.233 120.400 0.129 0.000 2.207 311 K HA 0.814 5.133 4.320 -0.000 0.000 0.255 311 K C -0.407 176.275 176.600 0.137 0.000 0.941 311 K CA -0.270 56.093 56.287 0.127 0.000 0.825 311 K CB 1.763 34.301 32.500 0.064 0.000 1.119 311 K HN 1.123 nan 8.250 nan 0.000 0.430 312 S N 1.602 117.435 115.700 0.221 0.000 2.707 312 S HA 0.525 4.995 4.470 -0.000 0.000 0.303 312 S C -0.554 174.207 174.600 0.270 0.000 1.132 312 S CA -0.492 57.827 58.200 0.199 0.000 1.046 312 S CB -0.161 63.114 63.200 0.124 0.000 1.004 312 S HN 0.788 nan 8.310 nan 0.000 0.483 313 W N 2.783 124.079 121.300 -0.007 0.000 2.245 313 W HA -0.417 4.243 4.660 -0.000 0.000 0.286 313 W C 1.123 177.656 176.519 0.023 0.000 1.350 313 W CA 2.061 59.405 57.345 -0.003 0.000 1.307 313 W CB -1.507 27.895 29.460 -0.097 0.000 0.894 313 W HN 0.807 nan 8.180 nan 0.000 0.518 314 F N -0.096 120.037 119.950 0.305 0.000 2.797 314 F HA 0.400 4.927 4.527 -0.000 0.000 0.302 314 F C 0.885 176.725 175.800 0.066 0.000 1.130 314 F CA 0.826 58.909 58.000 0.138 0.000 1.387 314 F CB -0.347 38.722 39.000 0.114 0.000 1.107 314 F HN -0.138 nan 8.300 nan 0.000 0.577 315 K N 0.751 121.085 120.400 -0.110 0.000 2.207 315 K HA 0.425 4.745 4.320 -0.000 0.000 0.255 315 K C -0.760 175.686 176.600 -0.257 0.000 0.941 315 K CA -0.598 55.550 56.287 -0.233 0.000 0.825 315 K CB 1.612 33.851 32.500 -0.434 0.000 1.119 315 K HN -0.078 nan 8.250 nan 0.000 0.430 316 T N 2.946 117.280 114.554 -0.366 0.000 2.837 316 T HA 0.363 4.713 4.350 -0.000 0.000 0.285 316 T C -1.279 173.059 174.700 -0.603 0.000 0.984 316 T CA -0.200 61.719 62.100 -0.301 0.000 1.049 316 T CB 0.251 69.012 68.868 -0.179 0.000 0.947 316 T HN 0.316 nan 8.240 nan 0.000 0.472 317 Y N 0.930 121.095 120.300 -0.224 0.000 2.376 317 Y HA 0.507 5.057 4.550 -0.000 0.000 0.340 317 Y C 0.610 176.147 175.900 -0.604 0.000 0.965 317 Y CA -0.898 56.949 58.100 -0.423 0.000 1.078 317 Y CB 2.053 40.291 38.460 -0.371 0.000 1.193 317 Y HN 0.487 nan 8.280 nan 0.000 0.452 318 T N 3.391 117.508 114.554 -0.727 0.000 2.824 318 T HA 0.596 4.946 4.350 -0.000 0.000 0.282 318 T C -1.294 172.792 174.700 -1.023 0.000 0.993 318 T CA -0.817 60.870 62.100 -0.689 0.000 0.967 318 T CB 0.588 69.220 68.868 -0.393 0.000 0.960 318 T HN 0.410 nan 8.240 nan 0.000 0.441 319 Y N 0.953 120.785 120.300 -0.780 0.000 2.634 319 Y HA 0.492 5.042 4.550 -0.000 0.000 0.340 319 Y C 0.695 176.185 175.900 -0.684 0.000 1.058 319 Y CA -1.139 56.498 58.100 -0.773 0.000 1.081 319 Y CB 1.870 39.681 38.460 -1.081 0.000 1.295 319 Y HN 0.572 nan 8.280 nan 0.000 0.487 320 Q N -0.440 119.290 119.800 -0.116 0.000 2.074 320 Q HA 0.378 4.718 4.340 -0.000 0.000 0.265 320 Q C -1.637 174.402 176.000 0.066 0.000 0.855 320 Q CA -0.323 55.466 55.803 -0.023 0.000 1.083 320 Q CB 0.806 29.525 28.738 -0.033 0.000 1.260 320 Q HN 0.523 nan 8.270 nan 0.000 0.427 321 D N -0.044 120.488 120.400 0.220 0.000 2.527 321 D HA 0.263 4.903 4.640 -0.000 0.000 0.233 321 D C -0.127 176.348 176.300 0.291 0.000 1.063 321 D CA -0.664 53.453 54.000 0.195 0.000 0.880 321 D CB 1.272 42.198 40.800 0.210 0.000 1.457 321 D HN 0.021 nan 8.370 nan 0.000 0.475 322 F N 0.440 120.603 119.950 0.355 0.000 2.367 322 F HA -0.033 4.493 4.527 -0.000 0.000 0.298 322 F C 1.569 177.501 175.800 0.219 0.000 1.094 322 F CA 0.569 58.743 58.000 0.290 0.000 1.409 322 F CB 0.444 39.673 39.000 0.381 0.000 1.064 322 F HN 0.157 nan 8.300 nan 0.000 0.528 323 S N -0.978 114.955 115.700 0.388 0.000 2.636 323 S HA 0.156 4.626 4.470 -0.000 0.000 0.268 323 S C -0.326 174.316 174.600 0.070 0.000 1.159 323 S CA -0.382 57.955 58.200 0.229 0.000 0.815 323 S CB 0.765 63.988 63.200 0.039 0.000 1.130 323 S HN 0.158 nan 8.310 nan 0.000 0.471 324 D N 0.222 120.544 120.400 -0.130 0.000 2.355 324 D HA 0.066 4.706 4.640 -0.000 0.000 0.218 324 D C 0.310 176.344 176.300 -0.444 0.000 1.004 324 D CA 0.738 54.494 54.000 -0.407 0.000 0.880 324 D CB -0.397 39.959 40.800 -0.740 0.000 0.911 324 D HN 0.565 nan 8.370 nan 0.000 0.528 325 H N -0.625 118.296 119.070 -0.247 0.000 2.499 325 H HA 0.239 4.795 4.556 -0.000 0.000 0.340 325 H C -0.481 174.766 175.328 -0.134 0.000 1.148 325 H CA -0.727 55.206 56.048 -0.192 0.000 1.215 325 H CB 1.142 30.878 29.762 -0.044 0.000 1.529 325 H HN -0.010 nan 8.280 nan 0.000 0.510 326 Y N 1.621 121.956 120.300 0.059 0.000 2.301 326 Y HA 0.135 4.685 4.550 -0.000 0.000 0.325 326 Y C -1.761 174.001 175.900 -0.230 0.000 1.203 326 Y CA -2.176 55.847 58.100 -0.127 0.000 1.255 326 Y CB 0.436 38.712 38.460 -0.306 0.000 1.232 326 Y HN 0.448 nan 8.280 nan 0.000 0.501 327 P HA 0.085 nan 4.420 nan 0.000 0.274 327 P C -1.081 176.032 177.300 -0.312 0.000 1.231 327 P CA -0.287 62.461 63.100 -0.587 0.000 0.790 327 P CB 0.929 31.964 31.700 -1.109 0.000 0.951 328 V N 0.116 119.920 119.914 -0.183 0.000 2.604 328 V HA 0.621 4.741 4.120 -0.000 0.000 0.305 328 V C -0.610 175.445 176.094 -0.066 0.000 1.043 328 V CA -1.069 61.152 62.300 -0.131 0.000 0.888 328 V CB 1.922 33.684 31.823 -0.102 0.000 0.995 328 V HN 0.351 nan 8.190 nan 0.000 0.429 329 V N 4.600 124.492 119.914 -0.037 0.000 2.435 329 V HA 0.911 5.031 4.120 -0.000 0.000 0.290 329 V C 0.628 176.747 176.094 0.041 0.000 1.030 329 V CA 0.577 62.894 62.300 0.028 0.000 0.881 329 V CB 1.341 33.183 31.823 0.031 0.000 0.983 329 V HN 1.398 nan 8.190 nan 0.000 0.445 330 G N 6.269 115.062 108.800 -0.011 0.000 2.372 330 G HA2 0.741 4.701 3.960 -0.000 0.000 0.323 330 G HA3 0.741 4.701 3.960 -0.000 0.000 0.323 330 G C -1.219 173.427 174.900 -0.424 0.000 1.152 330 G CA -0.502 44.362 45.100 -0.394 0.000 0.906 330 G HN 1.105 nan 8.290 nan 0.000 0.460 331 F N -0.096 119.272 119.950 -0.970 0.000 2.678 331 F HA 0.722 5.249 4.527 -0.000 0.000 0.308 331 F C -0.065 175.674 175.800 -0.102 0.000 1.118 331 F CA -1.340 56.473 58.000 -0.312 0.000 0.959 331 F CB 1.030 39.950 39.000 -0.133 0.000 1.305 331 F HN 0.607 nan 8.300 nan 0.000 0.443 332 T N -0.762 114.080 114.554 0.480 0.000 2.913 332 T HA 0.435 4.785 4.350 -0.000 0.000 0.287 332 T C -0.623 174.370 174.700 0.490 0.000 1.008 332 T CA -0.319 62.087 62.100 0.509 0.000 1.067 332 T CB 1.687 70.871 68.868 0.528 0.000 0.996 332 T HN 0.765 nan 8.240 nan 0.000 0.513 333 D N 0.000 120.667 120.400 0.445 0.000 6.856 333 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 333 D CA 0.000 54.230 54.000 0.383 0.000 0.868 333 D CB 0.000 41.014 40.800 0.357 0.000 0.688 333 D HN 0.000 nan 8.370 nan 0.000 0.683