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 1i79_1_A DATA FIRST_RESID 69 DATA SEQUENCE SMFVSKRRFI LKTCGTTLLL KALVPLLKLA RDYSGFDSIQ SFFYSRKNFM DATA SEQUENCE KPSHQGYPHR NFQEEIEFLN AIFPNGAGYC MGRMNSDCWY LYTLDFPEXX DATA SEQUENCE XXSQPDQTLE ILMSELDPAV MDQFYMKDGV TAKDVTRESG IRDLIPGSVI DATA SEQUENCE DATMFNPCGY SMNGMKSDGT YWTIHITPEP EFSYVSFETN LSQTSYDDLI DATA SEQUENCE RKVVEVFKPG KFVTTLFVNQ SSKCRXXXXX PQKIEGFKRL DCQSAMFNDY DATA SEQUENCE NFVFTSFAKK 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 69 S HA 0.000 nan 4.470 nan 0.000 0.327 69 S C 0.000 174.509 174.600 -0.152 0.000 1.055 69 S CA 0.000 58.154 58.200 -0.076 0.000 1.107 69 S CB 0.000 63.212 63.200 0.021 0.000 0.593 70 M N 1.422 120.834 119.600 -0.313 0.000 2.386 70 M HA 0.716 5.217 4.480 0.034 0.000 0.293 70 M C -2.404 173.579 176.300 -0.528 0.000 1.120 70 M CA -0.529 54.568 55.300 -0.338 0.000 0.909 70 M CB 1.421 33.888 32.600 -0.221 0.000 1.661 70 M HN 0.730 nan 8.290 nan 0.000 0.452 71 F N 3.839 123.582 119.950 -0.346 0.000 2.493 71 F HA 0.647 5.194 4.527 0.034 0.000 0.329 71 F C -0.662 175.006 175.800 -0.221 0.000 1.126 71 F CA -0.689 57.140 58.000 -0.286 0.000 0.937 71 F CB 2.067 40.806 39.000 -0.436 0.000 1.146 71 F HN 0.189 nan 8.300 nan 0.000 0.442 72 V N 3.075 123.031 119.914 0.070 0.000 2.407 72 V HA 0.596 4.737 4.120 0.034 0.000 0.291 72 V C -0.305 175.869 176.094 0.133 0.000 1.018 72 V CA -0.578 61.806 62.300 0.139 0.000 0.842 72 V CB 1.296 33.214 31.823 0.159 0.000 0.996 72 V HN 0.847 nan 8.190 nan 0.000 0.426 73 S N 3.906 119.691 115.700 0.140 0.000 2.837 73 S HA 0.517 5.007 4.470 0.034 0.000 0.314 73 S C 1.063 175.752 174.600 0.148 0.000 1.098 73 S CA -0.445 57.831 58.200 0.126 0.000 0.903 73 S CB 1.737 64.999 63.200 0.105 0.000 1.310 73 S HN 0.562 nan 8.310 nan 0.000 0.581 74 K N 0.673 121.158 120.400 0.141 0.000 2.015 74 K HA -0.178 4.162 4.320 0.034 0.000 0.216 74 K C 1.329 178.067 176.600 0.229 0.000 1.052 74 K CA 2.192 58.588 56.287 0.182 0.000 0.937 74 K CB -0.197 32.398 32.500 0.158 0.000 0.719 74 K HN 0.712 nan 8.250 nan 0.000 0.446 75 R N -0.841 119.721 120.500 0.104 0.000 2.549 75 R HA 0.251 4.612 4.340 0.034 0.000 0.344 75 R C 0.001 176.259 176.300 -0.071 0.000 0.979 75 R CA -0.295 55.742 56.100 -0.105 0.000 1.140 75 R CB 0.051 30.186 30.300 -0.276 0.000 1.377 75 R HN -0.061 nan 8.270 nan 0.000 0.541 76 R N 0.686 121.218 120.500 0.053 0.000 2.514 76 R HA 0.479 4.839 4.340 0.034 0.000 0.301 76 R C -1.588 174.813 176.300 0.169 0.000 0.962 76 R CA -0.782 55.369 56.100 0.085 0.000 0.882 76 R CB 0.899 31.236 30.300 0.061 0.000 1.143 76 R HN 0.114 nan 8.270 nan 0.000 0.452 77 F N 5.699 125.660 119.950 0.019 0.000 2.507 77 F HA 0.552 5.100 4.527 0.035 0.000 0.325 77 F C -1.223 174.591 175.800 0.022 0.000 1.116 77 F CA -0.805 57.216 58.000 0.036 0.000 0.930 77 F CB 1.148 40.182 39.000 0.057 0.000 1.146 77 F HN 0.354 nan 8.300 nan 0.000 0.447 78 I N 7.469 127.638 120.570 -0.669 0.000 2.478 78 I HA 0.375 4.566 4.170 0.034 0.000 0.287 78 I C -1.719 173.993 176.117 -0.674 0.000 1.042 78 I CA -0.975 60.031 61.300 -0.490 0.000 1.067 78 I CB 1.989 39.815 38.000 -0.291 0.000 1.233 78 I HN 0.440 nan 8.210 nan 0.000 0.431 79 L N 7.881 128.832 121.223 -0.454 0.000 2.406 79 L HA 0.535 4.896 4.340 0.034 0.000 0.272 79 L C -0.969 175.857 176.870 -0.074 0.000 0.980 79 L CA -0.326 54.353 54.840 -0.270 0.000 0.831 79 L CB 1.464 43.462 42.059 -0.100 0.000 1.253 79 L HN 0.549 nan 8.230 nan 0.000 0.406 80 K N 3.476 123.842 120.400 -0.056 0.000 2.463 80 K HA 0.796 5.136 4.320 0.034 0.000 0.255 80 K C -1.268 175.286 176.600 -0.077 0.000 0.942 80 K CA -0.244 56.027 56.287 -0.027 0.000 0.814 80 K CB 1.422 33.934 32.500 0.019 0.000 1.122 80 K HN 0.784 nan 8.250 nan 0.000 0.425 81 T N 0.069 114.586 114.554 -0.062 0.000 2.903 81 T HA 0.652 5.022 4.350 0.034 0.000 0.299 81 T C 0.281 174.929 174.700 -0.088 0.000 1.093 81 T CA -0.835 61.208 62.100 -0.094 0.000 1.002 81 T CB 0.863 69.693 68.868 -0.063 0.000 1.127 81 T HN 0.830 nan 8.240 nan 0.000 0.488 82 C N -0.066 119.165 119.300 -0.115 0.000 3.459 82 C HA 1.057 5.537 4.460 0.034 0.000 0.358 82 C C 1.681 176.598 174.990 -0.121 0.000 2.992 82 C CA 0.183 59.144 59.018 -0.095 0.000 1.568 82 C CB 0.447 28.130 27.740 -0.095 0.000 3.388 82 C HN 1.961 nan 8.230 nan 0.000 0.515 83 G N 0.989 109.709 108.800 -0.134 0.000 2.583 83 G HA2 -0.194 3.787 3.960 0.034 0.000 0.292 83 G HA3 -0.194 3.787 3.960 0.034 0.000 0.292 83 G C 0.538 175.323 174.900 -0.191 0.000 1.203 83 G CA 1.888 46.893 45.100 -0.158 0.000 0.987 83 G HN 2.237 nan 8.290 nan 0.000 0.554 84 T N -1.092 113.365 114.554 -0.160 0.000 3.176 84 T HA 0.485 4.855 4.350 0.034 0.000 0.263 84 T C 1.046 175.673 174.700 -0.123 0.000 1.021 84 T CA 1.138 63.141 62.100 -0.162 0.000 0.905 84 T CB -0.461 68.333 68.868 -0.124 0.000 1.057 84 T HN 1.686 nan 8.240 nan 0.000 0.558 85 T N 1.420 115.903 114.554 -0.118 0.000 2.946 85 T HA 0.300 4.670 4.350 0.034 0.000 0.311 85 T C 0.336 174.986 174.700 -0.082 0.000 1.063 85 T CA -0.468 61.581 62.100 -0.085 0.000 1.139 85 T CB 0.253 69.073 68.868 -0.080 0.000 0.994 85 T HN 0.360 nan 8.240 nan 0.000 0.547 86 L N 3.893 125.107 121.223 -0.015 0.000 2.657 86 L HA 0.300 4.660 4.340 0.034 0.000 0.239 86 L C 1.751 178.669 176.870 0.079 0.000 1.215 86 L CA -0.457 54.426 54.840 0.071 0.000 1.161 86 L CB -0.052 42.028 42.059 0.034 0.000 1.436 86 L HN 0.749 nan 8.230 nan 0.000 0.414 87 L N 1.082 122.335 121.223 0.051 0.000 2.021 87 L HA -0.248 4.113 4.340 0.034 0.000 0.215 87 L C 2.199 179.136 176.870 0.111 0.000 1.074 87 L CA 1.828 56.718 54.840 0.083 0.000 0.760 87 L CB 0.004 42.103 42.059 0.067 0.000 0.889 87 L HN 0.547 nan 8.230 nan 0.000 0.433 88 L N -0.440 120.852 121.223 0.115 0.000 2.353 88 L HA -0.222 4.139 4.340 0.034 0.000 0.220 88 L C 2.195 179.027 176.870 -0.063 0.000 1.133 88 L CA 1.029 55.785 54.840 -0.141 0.000 0.798 88 L CB -0.414 41.254 42.059 -0.652 0.000 0.922 88 L HN 0.287 nan 8.230 nan 0.000 0.445 89 K N -0.257 120.107 120.400 -0.060 0.000 2.525 89 K HA 0.047 4.387 4.320 0.034 0.000 0.192 89 K C 1.587 178.246 176.600 0.098 0.000 1.029 89 K CA 0.565 56.888 56.287 0.060 0.000 1.029 89 K CB 0.165 32.676 32.500 0.019 0.000 0.814 89 K HN 0.236 nan 8.250 nan 0.000 0.503 90 A N 0.297 123.177 122.820 0.100 0.000 2.390 90 A HA 0.061 4.402 4.320 0.034 0.000 0.232 90 A C 1.596 179.244 177.584 0.107 0.000 1.233 90 A CA -0.074 52.021 52.037 0.098 0.000 0.907 90 A CB 0.047 19.115 19.000 0.113 0.000 0.967 90 A HN 0.175 nan 8.150 nan 0.000 0.512 91 L N 0.095 121.407 121.223 0.149 0.000 1.988 91 L HA -0.076 4.284 4.340 0.034 0.000 0.207 91 L C 2.269 179.193 176.870 0.091 0.000 1.071 91 L CA 2.186 57.130 54.840 0.173 0.000 0.744 91 L CB -0.745 41.466 42.059 0.253 0.000 0.893 91 L HN 0.140 nan 8.230 nan 0.000 0.433 92 V N 0.437 120.376 119.914 0.042 0.000 2.287 92 V HA -0.192 3.948 4.120 0.034 0.000 0.248 92 V C -0.041 176.052 176.094 -0.002 0.000 1.053 92 V CA 2.256 64.543 62.300 -0.022 0.000 1.027 92 V CB -1.863 29.920 31.823 -0.065 0.000 0.646 92 V HN 0.365 nan 8.190 nan 0.000 0.447 93 P HA -0.122 nan 4.420 nan 0.000 0.218 93 P C 1.862 179.158 177.300 -0.006 0.000 1.149 93 P CA 0.999 64.106 63.100 0.011 0.000 0.817 93 P CB -0.025 31.688 31.700 0.021 0.000 0.785 94 L N -0.757 120.449 121.223 -0.028 0.000 2.027 94 L HA -0.126 4.234 4.340 0.034 0.000 0.206 94 L C 2.068 178.904 176.870 -0.056 0.000 1.074 94 L CA 1.825 56.593 54.840 -0.119 0.000 0.745 94 L CB -1.342 40.593 42.059 -0.208 0.000 0.898 94 L HN -0.136 nan 8.230 nan 0.000 0.433 95 L N -0.362 120.867 121.223 0.010 0.000 2.079 95 L HA -0.246 4.115 4.340 0.034 0.000 0.210 95 L C 2.662 179.561 176.870 0.049 0.000 1.081 95 L CA 1.790 56.661 54.840 0.051 0.000 0.752 95 L CB -0.754 41.340 42.059 0.058 0.000 0.896 95 L HN 0.376 nan 8.230 nan 0.000 0.433 96 K N 0.725 121.142 120.400 0.029 0.000 2.057 96 K HA -0.130 4.211 4.320 0.034 0.000 0.206 96 K C 2.172 178.812 176.600 0.067 0.000 1.050 96 K CA 0.999 57.306 56.287 0.034 0.000 0.935 96 K CB 0.012 32.523 32.500 0.019 0.000 0.715 96 K HN 0.213 nan 8.250 nan 0.000 0.439 97 L N 0.390 121.661 121.223 0.081 0.000 2.046 97 L HA -0.134 4.226 4.340 0.034 0.000 0.208 97 L C 2.593 179.571 176.870 0.180 0.000 1.077 97 L CA 1.163 56.102 54.840 0.164 0.000 0.747 97 L CB -0.548 41.556 42.059 0.075 0.000 0.896 97 L HN 0.278 nan 8.230 nan 0.000 0.432 98 A N 0.089 122.983 122.820 0.124 0.000 1.933 98 A HA -0.240 4.101 4.320 0.034 0.000 0.218 98 A C 2.434 180.128 177.584 0.183 0.000 1.175 98 A CA 1.816 53.977 52.037 0.207 0.000 0.628 98 A CB -0.510 18.632 19.000 0.236 0.000 0.814 98 A HN 0.379 nan 8.150 nan 0.000 0.444 99 R N -0.450 120.124 120.500 0.124 0.000 2.055 99 R HA -0.114 4.247 4.340 0.034 0.000 0.226 99 R C 1.470 177.773 176.300 0.006 0.000 1.135 99 R CA 1.612 57.753 56.100 0.067 0.000 0.959 99 R CB -0.343 29.988 30.300 0.053 0.000 0.854 99 R HN 0.369 nan 8.270 nan 0.000 0.431 100 D N -0.441 119.959 120.400 0.001 0.000 2.123 100 D HA -0.176 4.484 4.640 0.034 0.000 0.196 100 D C 1.636 177.821 176.300 -0.192 0.000 0.992 100 D CA 1.538 55.472 54.000 -0.111 0.000 0.833 100 D CB -0.215 40.490 40.800 -0.158 0.000 0.954 100 D HN 0.356 nan 8.370 nan 0.000 0.455 101 Y N 0.106 120.381 120.300 -0.043 0.000 2.343 101 Y HA 0.101 4.672 4.550 0.035 0.000 0.294 101 Y C 2.481 178.317 175.900 -0.107 0.000 1.122 101 Y CA 0.688 58.756 58.100 -0.054 0.000 1.173 101 Y CB 0.282 38.725 38.460 -0.028 0.000 1.077 101 Y HN -0.147 nan 8.280 nan 0.000 0.542 102 S N -1.597 114.102 115.700 -0.002 0.000 2.503 102 S HA 0.229 4.720 4.470 0.034 0.000 0.215 102 S C 1.653 175.934 174.600 -0.531 0.000 1.003 102 S CA 0.601 58.617 58.200 -0.306 0.000 0.910 102 S CB 0.352 63.315 63.200 -0.395 0.000 0.790 102 S HN 0.624 nan 8.310 nan 0.000 0.514 103 G N 1.416 110.043 108.800 -0.288 0.000 2.143 103 G HA2 -0.259 3.721 3.960 0.034 0.000 0.249 103 G HA3 -0.259 3.721 3.960 0.034 0.000 0.249 103 G C -0.036 174.775 174.900 -0.149 0.000 0.981 103 G CA -0.402 44.570 45.100 -0.213 0.000 0.665 103 G HN 0.513 nan 8.290 nan 0.000 0.528 104 F N 1.720 121.694 119.950 0.040 0.000 2.434 104 F HA 0.390 4.937 4.527 0.034 0.000 0.358 104 F C 1.222 177.044 175.800 0.036 0.000 1.136 104 F CA -0.251 57.774 58.000 0.040 0.000 1.157 104 F CB 0.887 39.918 39.000 0.053 0.000 1.167 104 F HN 0.207 nan 8.300 nan 0.000 0.539 105 D N -0.488 120.038 120.400 0.210 0.000 2.363 105 D HA 0.126 4.787 4.640 0.034 0.000 0.214 105 D C -0.056 176.312 176.300 0.114 0.000 1.093 105 D CA 0.026 54.103 54.000 0.127 0.000 0.837 105 D CB 0.401 41.248 40.800 0.077 0.000 0.948 105 D HN 0.165 nan 8.370 nan 0.000 0.507 106 S N -0.675 115.099 115.700 0.123 0.000 2.618 106 S HA 0.588 5.078 4.470 0.034 0.000 0.277 106 S C -0.913 173.713 174.600 0.043 0.000 1.138 106 S CA -0.867 57.375 58.200 0.070 0.000 0.844 106 S CB 1.677 64.886 63.200 0.014 0.000 1.127 106 S HN 0.088 nan 8.310 nan 0.000 0.474 107 I N 1.860 122.443 120.570 0.021 0.000 2.389 107 I HA 0.333 4.523 4.170 0.034 0.000 0.288 107 I C 1.184 177.201 176.117 -0.166 0.000 0.999 107 I CA -0.310 61.002 61.300 0.021 0.000 1.129 107 I CB 1.788 39.891 38.000 0.172 0.000 1.288 107 I HN 0.744 nan 8.210 nan 0.000 0.444 108 Q N 3.386 123.108 119.800 -0.130 0.000 2.089 108 Q HA 0.075 4.435 4.340 0.034 0.000 0.195 108 Q C -0.042 175.925 176.000 -0.055 0.000 0.963 108 Q CA 0.985 56.679 55.803 -0.183 0.000 0.834 108 Q CB 0.544 29.236 28.738 -0.076 0.000 0.906 108 Q HN 0.719 nan 8.270 nan 0.000 0.452 109 S N -0.900 114.841 115.700 0.068 0.000 2.564 109 S HA 0.579 5.070 4.470 0.034 0.000 0.274 109 S C -1.744 172.854 174.600 -0.004 0.000 1.124 109 S CA -0.664 57.573 58.200 0.061 0.000 0.869 109 S CB 1.767 65.079 63.200 0.187 0.000 1.105 109 S HN 0.322 nan 8.310 nan 0.000 0.472 110 F N 2.331 121.950 119.950 -0.552 0.000 2.588 110 F HA 0.724 5.272 4.527 0.035 0.000 0.314 110 F C -2.301 173.009 175.800 -0.816 0.000 1.134 110 F CA -0.763 56.961 58.000 -0.459 0.000 0.961 110 F CB 0.943 39.731 39.000 -0.353 0.000 1.239 110 F HN 0.547 nan 8.300 nan 0.000 0.448 111 F N 6.837 126.445 119.950 -0.570 0.000 2.617 111 F HA 0.340 4.888 4.527 0.034 0.000 0.325 111 F C -1.561 173.988 175.800 -0.418 0.000 1.179 111 F CA -0.945 56.815 58.000 -0.400 0.000 0.965 111 F CB 1.435 40.190 39.000 -0.407 0.000 1.232 111 F HN 0.405 nan 8.300 nan 0.000 0.461 112 Y N 3.476 123.692 120.300 -0.140 0.000 2.341 112 Y HA 0.723 5.293 4.550 0.034 0.000 0.338 112 Y C -0.511 175.378 175.900 -0.020 0.000 0.965 112 Y CA -0.931 57.133 58.100 -0.060 0.000 1.108 112 Y CB 1.512 40.031 38.460 0.097 0.000 1.180 112 Y HN 0.620 nan 8.280 nan 0.000 0.458 113 S N 6.294 121.476 115.700 -0.864 0.000 2.596 113 S HA 0.958 5.448 4.470 0.034 0.000 0.270 113 S C -1.382 172.746 174.600 -0.787 0.000 1.155 113 S CA -1.136 56.542 58.200 -0.870 0.000 0.827 113 S CB 2.714 65.505 63.200 -0.682 0.000 1.130 113 S HN 1.035 nan 8.310 nan 0.000 0.467 114 R N 0.168 120.204 120.500 -0.773 0.000 2.739 114 R HA 0.512 4.873 4.340 0.034 0.000 0.266 114 R C -1.640 174.447 176.300 -0.355 0.000 1.044 114 R CA -1.075 54.763 56.100 -0.437 0.000 0.885 114 R CB 1.045 31.078 30.300 -0.445 0.000 1.260 114 R HN 0.743 nan 8.270 nan 0.000 0.477 115 K N 1.346 121.693 120.400 -0.088 0.000 2.107 115 K HA 0.135 4.476 4.320 0.034 0.000 0.251 115 K C -0.424 176.051 176.600 -0.208 0.000 1.012 115 K CA -0.380 55.916 56.287 0.017 0.000 0.920 115 K CB 0.584 33.193 32.500 0.181 0.000 1.033 115 K HN 0.781 nan 8.250 nan 0.000 0.478 116 N N 0.690 119.310 118.700 -0.132 0.000 2.454 116 N HA -0.003 4.758 4.740 0.034 0.000 0.254 116 N C -0.822 174.624 175.510 -0.108 0.000 1.228 116 N CA -0.145 52.857 53.050 -0.080 0.000 0.900 116 N CB 0.265 38.760 38.487 0.013 0.000 1.089 116 N HN 0.228 nan 8.380 nan 0.000 0.449 117 F N 0.602 120.584 119.950 0.054 0.000 2.406 117 F HA 0.187 4.734 4.527 0.034 0.000 0.327 117 F C 1.859 177.640 175.800 -0.032 0.000 1.153 117 F CA -0.825 57.160 58.000 -0.026 0.000 1.218 117 F CB 0.755 39.733 39.000 -0.038 0.000 1.215 117 F HN 0.458 nan 8.300 nan 0.000 0.570 118 M N 0.467 120.158 119.600 0.152 0.000 2.193 118 M HA -0.023 4.477 4.480 0.034 0.000 0.265 118 M C 0.277 176.570 176.300 -0.012 0.000 1.071 118 M CA 1.734 57.068 55.300 0.056 0.000 1.140 118 M CB 0.018 32.635 32.600 0.027 0.000 1.369 118 M HN 0.368 nan 8.290 nan 0.000 0.423 119 K N -0.300 120.038 120.400 -0.104 0.000 2.753 119 K HA 0.237 4.577 4.320 0.034 0.000 0.185 119 K C -2.163 174.293 176.600 -0.239 0.000 1.071 119 K CA -1.318 54.802 56.287 -0.278 0.000 0.999 119 K CB 1.239 33.344 32.500 -0.657 0.000 1.244 119 K HN -0.164 nan 8.250 nan 0.000 0.594 120 P HA -0.250 nan 4.420 nan 0.000 0.217 120 P C 1.222 178.518 177.300 -0.007 0.000 1.148 120 P CA 1.331 64.461 63.100 0.050 0.000 0.828 120 P CB 0.250 32.045 31.700 0.158 0.000 0.783 121 S N -2.268 113.433 115.700 0.001 0.000 2.474 121 S HA -0.167 4.323 4.470 0.034 0.000 0.235 121 S C 1.602 176.300 174.600 0.162 0.000 0.997 121 S CA 0.910 59.158 58.200 0.079 0.000 0.949 121 S CB -1.306 61.957 63.200 0.105 0.000 0.766 121 S HN 0.225 nan 8.310 nan 0.000 0.517 122 H N 1.398 120.407 119.070 -0.103 0.000 2.529 122 H HA 0.319 4.894 4.556 0.031 0.000 0.277 122 H C 0.928 176.161 175.328 -0.159 0.000 0.999 122 H CA 0.357 56.328 56.048 -0.129 0.000 1.256 122 H CB -0.296 29.370 29.762 -0.161 0.000 1.402 122 H HN 0.449 nan 8.280 nan 0.000 0.566 123 Q N 0.293 120.045 119.800 -0.079 0.000 2.417 123 Q HA 0.357 4.718 4.340 0.034 0.000 0.241 123 Q C 0.824 176.801 176.000 -0.038 0.000 1.008 123 Q CA -0.009 55.710 55.803 -0.140 0.000 0.901 123 Q CB 1.123 29.712 28.738 -0.247 0.000 1.259 123 Q HN 0.395 nan 8.270 nan 0.000 0.489 124 G N -0.052 108.737 108.800 -0.019 0.000 2.509 124 G HA2 0.315 4.295 3.960 0.034 0.000 0.328 124 G HA3 0.315 4.295 3.960 0.034 0.000 0.328 124 G C -1.262 173.658 174.900 0.034 0.000 1.194 124 G CA -0.566 44.548 45.100 0.023 0.000 0.967 124 G HN 0.533 nan 8.290 nan 0.000 0.488 125 Y N 1.771 122.029 120.300 -0.070 0.000 2.702 125 Y HA 0.265 4.836 4.550 0.034 0.000 0.336 125 Y C -1.359 174.390 175.900 -0.252 0.000 1.235 125 Y CA -1.060 56.960 58.100 -0.132 0.000 1.492 125 Y CB 1.303 39.707 38.460 -0.093 0.000 1.308 125 Y HN 0.289 nan 8.280 nan 0.000 0.589 126 P HA 0.096 nan 4.420 nan 0.000 0.248 126 P C -0.613 176.171 177.300 -0.861 0.000 1.708 126 P CA 0.453 62.672 63.100 -1.469 0.000 1.062 126 P CB 0.105 30.672 31.700 -1.887 0.000 1.562 127 H N -0.105 118.790 119.070 -0.292 0.000 2.488 127 H HA 0.303 4.880 4.556 0.035 0.000 0.294 127 H C 1.394 176.740 175.328 0.031 0.000 1.088 127 H CA -0.138 55.864 56.048 -0.075 0.000 1.086 127 H CB 0.318 30.067 29.762 -0.022 0.000 1.569 127 H HN 0.201 nan 8.280 nan 0.000 0.548 128 R N 1.003 121.543 120.500 0.066 0.000 2.193 128 R HA -0.031 4.330 4.340 0.034 0.000 0.213 128 R C -0.133 176.238 176.300 0.119 0.000 1.055 128 R CA 0.800 56.952 56.100 0.086 0.000 0.995 128 R CB 0.185 30.523 30.300 0.064 0.000 0.893 128 R HN 0.458 nan 8.270 nan 0.000 0.459 129 N N -3.321 115.437 118.700 0.097 0.000 3.127 129 N HA -0.046 4.715 4.740 0.034 0.000 0.239 129 N C -0.305 175.214 175.510 0.015 0.000 1.407 129 N CA -0.711 52.382 53.050 0.071 0.000 0.891 129 N CB -0.072 38.443 38.487 0.048 0.000 1.447 129 N HN -0.256 nan 8.380 nan 0.000 0.507 130 F N 0.589 120.358 119.950 -0.302 0.000 2.171 130 F HA -0.035 4.513 4.527 0.034 0.000 0.300 130 F C 2.046 177.732 175.800 -0.190 0.000 1.090 130 F CA 1.686 59.444 58.000 -0.403 0.000 1.293 130 F CB -0.156 38.250 39.000 -0.991 0.000 1.013 130 F HN 0.523 nan 8.300 nan 0.000 0.486 131 Q N 0.218 119.892 119.800 -0.211 0.000 2.170 131 Q HA -0.243 4.117 4.340 0.034 0.000 0.203 131 Q C 2.242 178.123 176.000 -0.200 0.000 0.976 131 Q CA 1.749 57.419 55.803 -0.222 0.000 0.858 131 Q CB -0.501 28.186 28.738 -0.085 0.000 0.907 131 Q HN 0.629 nan 8.270 nan 0.000 0.433 132 E N 0.664 120.778 120.200 -0.144 0.000 2.107 132 E HA -0.164 4.206 4.350 0.034 0.000 0.191 132 E C 1.529 177.999 176.600 -0.217 0.000 0.982 132 E CA 0.802 57.130 56.400 -0.120 0.000 0.809 132 E CB 0.212 29.867 29.700 -0.076 0.000 0.756 132 E HN 0.381 nan 8.360 nan 0.000 0.459 133 E N 0.292 120.326 120.200 -0.277 0.000 2.106 133 E HA -0.149 4.221 4.350 0.034 0.000 0.192 133 E C 2.128 178.512 176.600 -0.360 0.000 0.984 133 E CA 1.018 57.219 56.400 -0.332 0.000 0.806 133 E CB -0.010 29.613 29.700 -0.128 0.000 0.750 133 E HN 0.355 nan 8.360 nan 0.000 0.458 134 I N 1.243 121.540 120.570 -0.455 0.000 2.226 134 I HA -0.271 3.919 4.170 0.034 0.000 0.245 134 I C 2.152 178.156 176.117 -0.188 0.000 1.100 134 I CA 1.291 62.380 61.300 -0.353 0.000 1.374 134 I CB -0.219 37.547 38.000 -0.391 0.000 1.057 134 I HN 0.119 nan 8.210 nan 0.000 0.413 135 E N 0.228 120.337 120.200 -0.152 0.000 2.106 135 E HA -0.231 4.139 4.350 0.034 0.000 0.192 135 E C 2.036 178.593 176.600 -0.071 0.000 0.984 135 E CA 1.157 57.508 56.400 -0.081 0.000 0.806 135 E CB -0.116 29.559 29.700 -0.042 0.000 0.750 135 E HN 0.418 nan 8.360 nan 0.000 0.458 136 F N 1.118 120.914 119.950 -0.257 0.000 2.146 136 F HA -0.132 4.416 4.527 0.036 0.000 0.298 136 F C 1.865 177.484 175.800 -0.301 0.000 1.096 136 F CA 1.182 59.015 58.000 -0.278 0.000 1.275 136 F CB 0.038 38.787 39.000 -0.419 0.000 1.008 136 F HN -0.093 nan 8.300 nan 0.000 0.480 137 L N 0.057 121.162 121.223 -0.198 0.000 2.156 137 L HA -0.189 4.172 4.340 0.034 0.000 0.208 137 L C 1.984 178.742 176.870 -0.186 0.000 1.095 137 L CA 0.825 55.466 54.840 -0.331 0.000 0.770 137 L CB -0.773 40.752 42.059 -0.890 0.000 0.914 137 L HN 0.104 nan 8.230 nan 0.000 0.439 138 N N 0.344 118.982 118.700 -0.104 0.000 2.381 138 N HA -0.112 4.648 4.740 0.034 0.000 0.182 138 N C 1.736 177.175 175.510 -0.117 0.000 1.025 138 N CA 1.264 54.308 53.050 -0.011 0.000 0.888 138 N CB -0.131 38.356 38.487 -0.001 0.000 0.965 138 N HN 0.295 nan 8.380 nan 0.000 0.438 139 A N -0.178 122.508 122.820 -0.223 0.000 2.119 139 A HA 0.111 4.452 4.320 0.034 0.000 0.216 139 A C 2.028 179.401 177.584 -0.351 0.000 1.152 139 A CA 0.494 52.371 52.037 -0.267 0.000 0.708 139 A CB -0.148 18.665 19.000 -0.312 0.000 0.805 139 A HN 0.204 nan 8.150 nan 0.000 0.460 140 I N -2.629 117.660 120.570 -0.468 0.000 3.039 140 I HA 0.181 4.371 4.170 0.034 0.000 0.270 140 I C -0.168 175.497 176.117 -0.753 0.000 1.150 140 I CA 0.322 61.199 61.300 -0.706 0.000 1.448 140 I CB 0.220 37.606 38.000 -1.023 0.000 1.197 140 I HN 0.164 nan 8.210 nan 0.000 0.450 141 F N 1.658 121.499 119.950 -0.182 0.000 2.508 141 F HA 0.378 4.925 4.527 0.034 0.000 0.325 141 F C -1.727 174.006 175.800 -0.112 0.000 1.090 141 F CA -1.824 56.084 58.000 -0.154 0.000 0.945 141 F CB 1.164 40.050 39.000 -0.190 0.000 1.156 141 F HN -0.238 nan 8.300 nan 0.000 0.463 142 P HA 0.000 nan 4.420 nan 0.000 0.252 142 P C -0.122 177.155 177.300 -0.038 0.000 1.218 142 P CA 0.623 63.725 63.100 0.003 0.000 0.807 142 P CB 0.325 32.021 31.700 -0.008 0.000 1.072 143 N N 0.153 118.801 118.700 -0.087 0.000 2.458 143 N HA 0.136 4.897 4.740 0.034 0.000 0.274 143 N C 0.497 175.832 175.510 -0.291 0.000 1.242 143 N CA -0.417 52.508 53.050 -0.208 0.000 0.904 143 N CB -0.329 37.956 38.487 -0.337 0.000 1.206 143 N HN -0.154 nan 8.380 nan 0.000 0.510 144 G N -0.251 108.423 108.800 -0.210 0.000 2.527 144 G HA2 0.548 4.528 3.960 0.034 0.000 0.248 144 G HA3 0.548 4.528 3.960 0.034 0.000 0.248 144 G C -0.811 173.766 174.900 -0.539 0.000 1.231 144 G CA -0.367 44.457 45.100 -0.461 0.000 0.838 144 G HN 0.480 nan 8.290 nan 0.000 0.570 145 A N 0.797 123.154 122.820 -0.773 0.000 2.414 145 A HA 0.768 5.108 4.320 0.034 0.000 0.286 145 A C 0.107 177.283 177.584 -0.678 0.000 1.073 145 A CA -0.019 51.680 52.037 -0.563 0.000 0.727 145 A CB 1.383 20.221 19.000 -0.271 0.000 1.215 145 A HN 1.423 nan 8.150 nan 0.000 0.430 146 G N 0.991 109.439 108.800 -0.586 0.000 2.379 146 G HA2 0.623 4.604 3.960 0.034 0.000 0.327 146 G HA3 0.623 4.604 3.960 0.034 0.000 0.327 146 G C -1.125 173.567 174.900 -0.346 0.000 1.145 146 G CA -0.336 44.638 45.100 -0.209 0.000 0.905 146 G HN 0.535 nan 8.290 nan 0.000 0.466 147 Y N -0.403 120.040 120.300 0.239 0.000 2.576 147 Y HA 0.601 5.171 4.550 0.034 0.000 0.346 147 Y C -0.112 175.815 175.900 0.045 0.000 1.018 147 Y CA -1.023 57.165 58.100 0.147 0.000 1.050 147 Y CB 2.505 41.043 38.460 0.130 0.000 1.280 147 Y HN 0.643 nan 8.280 nan 0.000 0.474 148 C N 4.718 124.126 119.300 0.181 0.000 2.381 148 C HA 0.710 5.191 4.460 0.034 0.000 0.328 148 C C -1.272 173.653 174.990 -0.108 0.000 1.190 148 C CA -0.809 58.168 59.018 -0.067 0.000 1.369 148 C CB -0.708 27.032 27.740 0.001 0.000 2.029 148 C HN 0.690 nan 8.230 nan 0.000 0.448 149 M N 4.993 124.451 119.600 -0.238 0.000 2.363 149 M HA 0.633 5.134 4.480 0.034 0.000 0.343 149 M C 0.778 176.581 176.300 -0.828 0.000 1.165 149 M CA 0.686 55.734 55.300 -0.419 0.000 1.046 149 M CB 0.687 33.063 32.600 -0.373 0.000 1.648 149 M HN 1.239 nan 8.290 nan 0.000 0.452 150 G N 3.299 111.702 108.800 -0.660 0.000 2.627 150 G HA2 -0.162 3.819 3.960 0.034 0.000 0.214 150 G HA3 -0.162 3.819 3.960 0.034 0.000 0.214 150 G C -0.861 173.941 174.900 -0.163 0.000 1.331 150 G CA -0.954 43.918 45.100 -0.379 0.000 0.891 150 G HN 0.715 nan 8.290 nan 0.000 0.539 151 R N 0.035 120.497 120.500 -0.063 0.000 2.234 151 R HA 0.450 4.811 4.340 0.034 0.000 0.324 151 R C 0.828 177.098 176.300 -0.051 0.000 1.054 151 R CA -0.411 55.667 56.100 -0.036 0.000 0.912 151 R CB 0.621 30.924 30.300 0.004 0.000 1.030 151 R HN 0.515 nan 8.270 nan 0.000 0.455 152 M N 2.609 122.187 119.600 -0.037 0.000 2.245 152 M HA 0.017 4.517 4.480 0.034 0.000 0.344 152 M C 0.282 176.597 176.300 0.026 0.000 1.170 152 M CA 0.423 55.721 55.300 -0.004 0.000 1.135 152 M CB 0.226 32.850 32.600 0.040 0.000 1.574 152 M HN 0.658 nan 8.290 nan 0.000 0.452 153 N N -0.388 118.341 118.700 0.048 0.000 2.818 153 N HA -0.163 4.598 4.740 0.034 0.000 0.250 153 N C -0.653 174.883 175.510 0.043 0.000 1.108 153 N CA 1.096 54.178 53.050 0.054 0.000 0.745 153 N CB -0.760 37.758 38.487 0.051 0.000 1.104 153 N HN 0.743 nan 8.380 nan 0.000 0.557 154 S N -1.662 114.059 115.700 0.035 0.000 2.862 154 S HA 0.354 4.844 4.470 0.034 0.000 0.300 154 S C -1.822 172.800 174.600 0.036 0.000 1.240 154 S CA -0.753 57.470 58.200 0.039 0.000 1.025 154 S CB 0.456 63.676 63.200 0.034 0.000 1.340 154 S HN 0.102 nan 8.310 nan 0.000 0.544 155 D N 1.329 121.763 120.400 0.055 0.000 2.339 155 D HA 0.489 5.150 4.640 0.034 0.000 0.256 155 D C 0.055 176.396 176.300 0.068 0.000 1.214 155 D CA 0.289 54.338 54.000 0.082 0.000 0.877 155 D CB 0.181 41.053 40.800 0.119 0.000 1.111 155 D HN 0.761 nan 8.370 nan 0.000 0.478 156 C N 1.355 120.644 119.300 -0.019 0.000 3.323 156 C HA 0.824 5.305 4.460 0.034 0.000 0.324 156 C C -1.702 173.167 174.990 -0.202 0.000 1.428 156 C CA -1.287 57.607 59.018 -0.206 0.000 1.368 156 C CB 0.489 27.993 27.740 -0.393 0.000 1.731 156 C HN 0.767 nan 8.230 nan 0.000 0.455 157 W N 0.808 121.718 121.300 -0.650 0.000 2.900 157 W HA 0.692 5.372 4.660 0.033 0.000 0.336 157 W C -1.981 174.147 176.519 -0.651 0.000 1.064 157 W CA -0.583 56.467 57.345 -0.492 0.000 1.237 157 W CB 1.189 30.559 29.460 -0.150 0.000 1.391 157 W HN 0.793 nan 8.180 nan 0.000 0.468 158 Y N 6.032 125.820 120.300 -0.853 0.000 2.361 158 Y HA 0.685 5.255 4.550 0.033 0.000 0.332 158 Y C -0.318 174.806 175.900 -1.294 0.000 1.101 158 Y CA -1.099 56.304 58.100 -1.160 0.000 1.137 158 Y CB 1.697 39.180 38.460 -1.629 0.000 1.207 158 Y HN 0.326 nan 8.280 nan 0.000 0.463 159 L N 3.674 124.523 121.223 -0.624 0.000 2.464 159 L HA 0.504 4.865 4.340 0.034 0.000 0.266 159 L C -2.170 174.842 176.870 0.236 0.000 0.965 159 L CA -0.868 53.755 54.840 -0.363 0.000 0.833 159 L CB 1.599 43.401 42.059 -0.428 0.000 1.296 159 L HN 0.628 nan 8.230 nan 0.000 0.405 160 Y N 3.554 123.975 120.300 0.202 0.000 2.331 160 Y HA 0.717 5.288 4.550 0.034 0.000 0.334 160 Y C -0.576 175.442 175.900 0.196 0.000 0.960 160 Y CA -0.107 58.166 58.100 0.289 0.000 1.130 160 Y CB 1.805 40.513 38.460 0.413 0.000 1.164 160 Y HN 0.770 nan 8.280 nan 0.000 0.458 161 T N 5.807 120.276 114.554 -0.142 0.000 2.865 161 T HA 0.575 4.946 4.350 0.034 0.000 0.294 161 T C -1.571 172.931 174.700 -0.330 0.000 1.119 161 T CA -0.720 61.301 62.100 -0.133 0.000 1.007 161 T CB 0.907 69.630 68.868 -0.241 0.000 1.225 161 T HN 0.598 nan 8.240 nan 0.000 0.515 162 L N 2.718 123.741 121.223 -0.332 0.000 2.289 162 L HA 0.449 4.810 4.340 0.034 0.000 0.285 162 L C -0.442 176.134 176.870 -0.489 0.000 1.049 162 L CA -0.794 53.715 54.840 -0.552 0.000 0.804 162 L CB 1.354 42.953 42.059 -0.766 0.000 1.195 162 L HN 0.662 nan 8.230 nan 0.000 0.428 163 D N 3.081 123.189 120.400 -0.486 0.000 2.441 163 D HA 0.243 4.903 4.640 0.034 0.000 0.221 163 D C -1.045 175.055 176.300 -0.334 0.000 1.156 163 D CA -0.115 53.727 54.000 -0.263 0.000 0.896 163 D CB 0.217 40.932 40.800 -0.142 0.000 1.028 163 D HN 0.059 nan 8.370 nan 0.000 0.509 164 F N 4.645 124.598 119.950 0.005 0.000 2.293 164 F HA 0.337 4.885 4.527 0.034 0.000 0.370 164 F C -1.224 174.598 175.800 0.036 0.000 1.090 164 F CA -1.965 56.042 58.000 0.012 0.000 1.133 164 F CB 1.406 40.411 39.000 0.008 0.000 1.360 164 F HN 0.310 nan 8.300 nan 0.000 0.489 165 P HA -0.097 nan 4.420 nan 0.000 0.210 165 P C 0.088 177.463 177.300 0.125 0.000 1.189 165 P CA 1.346 64.522 63.100 0.127 0.000 0.920 165 P CB 0.330 32.083 31.700 0.088 0.000 0.782 172 Q N 0.192 120.008 119.800 0.025 0.000 2.249 172 Q HA 0.542 4.902 4.340 0.034 0.000 0.226 172 Q C -2.866 173.150 176.000 0.026 0.000 0.983 172 Q CA -1.842 53.977 55.803 0.028 0.000 0.930 172 Q CB -0.677 28.085 28.738 0.041 0.000 1.193 172 Q HN 0.424 nan 8.270 nan 0.000 0.508 173 P HA 0.071 nan 4.420 nan 0.000 0.260 173 P C -1.252 176.087 177.300 0.066 0.000 1.185 173 P CA 0.754 63.875 63.100 0.035 0.000 0.763 173 P CB 0.251 31.973 31.700 0.036 0.000 0.776 174 D N 2.249 122.700 120.400 0.085 0.000 2.857 174 D HA 0.417 5.078 4.640 0.034 0.000 0.227 174 D C -1.408 175.035 176.300 0.237 0.000 1.192 174 D CA -0.423 53.677 54.000 0.166 0.000 0.857 174 D CB 1.258 42.203 40.800 0.243 0.000 1.645 174 D HN 0.173 nan 8.370 nan 0.000 0.482 175 Q N 1.169 121.091 119.800 0.204 0.000 2.472 175 Q HA 0.584 4.945 4.340 0.034 0.000 0.281 175 Q C -1.627 174.418 176.000 0.074 0.000 0.997 175 Q CA -0.760 55.156 55.803 0.189 0.000 0.828 175 Q CB 1.419 30.259 28.738 0.171 0.000 1.443 175 Q HN 0.349 nan 8.270 nan 0.000 0.390 176 T N 1.901 116.477 114.554 0.036 0.000 3.071 176 T HA 0.505 4.875 4.350 0.034 0.000 0.311 176 T C -1.287 173.364 174.700 -0.081 0.000 1.042 176 T CA -0.533 61.542 62.100 -0.042 0.000 1.028 176 T CB 1.191 70.025 68.868 -0.057 0.000 1.068 176 T HN 0.551 nan 8.240 nan 0.000 0.451 177 L N 2.813 123.929 121.223 -0.178 0.000 2.322 177 L HA 0.708 5.069 4.340 0.034 0.000 0.281 177 L C -0.593 176.238 176.870 -0.064 0.000 1.014 177 L CA -0.127 54.586 54.840 -0.212 0.000 0.815 177 L CB 1.368 43.231 42.059 -0.326 0.000 1.247 177 L HN 0.606 nan 8.230 nan 0.000 0.421 178 E N 5.368 125.552 120.200 -0.027 0.000 2.234 178 E HA 0.503 4.873 4.350 0.034 0.000 0.266 178 E C -1.338 175.299 176.600 0.061 0.000 0.877 178 E CA -0.491 55.941 56.400 0.053 0.000 0.758 178 E CB 2.302 32.050 29.700 0.080 0.000 1.170 178 E HN 0.548 nan 8.360 nan 0.000 0.415 179 I N 4.741 125.399 120.570 0.146 0.000 2.420 179 I HA 0.262 4.452 4.170 0.034 0.000 0.282 179 I C -0.747 175.392 176.117 0.037 0.000 1.019 179 I CA -0.495 60.850 61.300 0.075 0.000 1.130 179 I CB 0.842 38.840 38.000 -0.004 0.000 1.262 179 I HN 0.291 nan 8.210 nan 0.000 0.454 180 L N 6.973 128.234 121.223 0.062 0.000 2.262 180 L HA 0.567 4.927 4.340 0.034 0.000 0.288 180 L C -0.324 176.546 176.870 0.001 0.000 1.035 180 L CA -0.269 54.582 54.840 0.017 0.000 0.820 180 L CB 0.865 43.061 42.059 0.229 0.000 1.204 180 L HN 0.543 nan 8.230 nan 0.000 0.424 181 M N 2.165 121.617 119.600 -0.246 0.000 2.404 181 M HA 0.566 5.066 4.480 0.034 0.000 0.338 181 M C -0.371 175.861 176.300 -0.113 0.000 1.150 181 M CA -0.138 55.089 55.300 -0.121 0.000 1.016 181 M CB 2.297 34.772 32.600 -0.209 0.000 1.672 181 M HN 0.480 nan 8.290 nan 0.000 0.448 182 S N 0.108 115.878 115.700 0.117 0.000 2.661 182 S HA 0.423 4.913 4.470 0.034 0.000 0.285 182 S C -0.822 173.886 174.600 0.180 0.000 1.138 182 S CA -1.053 57.270 58.200 0.205 0.000 0.855 182 S CB 1.674 65.048 63.200 0.289 0.000 1.136 182 S HN 0.791 nan 8.310 nan 0.000 0.484 183 E N 0.352 120.657 120.200 0.176 0.000 2.252 183 E HA -0.206 4.165 4.350 0.034 0.000 0.218 183 E C -0.969 175.716 176.600 0.141 0.000 1.253 183 E CA 0.084 56.573 56.400 0.149 0.000 0.705 183 E CB -1.571 28.218 29.700 0.150 0.000 1.172 183 E HN 0.323 nan 8.360 nan 0.000 0.369 184 L N 0.304 121.606 121.223 0.131 0.000 2.453 184 L HA 0.161 4.521 4.340 0.034 0.000 0.261 184 L C 0.880 177.826 176.870 0.126 0.000 1.179 184 L CA -0.095 54.827 54.840 0.136 0.000 0.813 184 L CB 0.339 42.480 42.059 0.136 0.000 1.110 184 L HN 0.093 nan 8.230 nan 0.000 0.466 185 D N 1.448 121.925 120.400 0.128 0.000 2.487 185 D HA 0.012 4.672 4.640 0.034 0.000 0.243 185 D C -1.723 174.636 176.300 0.098 0.000 1.154 185 D CA -0.791 53.268 54.000 0.098 0.000 0.876 185 D CB 1.031 41.882 40.800 0.085 0.000 1.161 185 D HN 0.233 nan 8.370 nan 0.000 0.478 186 P HA -0.170 nan 4.420 nan 0.000 0.215 186 P C 0.831 178.157 177.300 0.044 0.000 1.153 186 P CA 1.590 64.723 63.100 0.055 0.000 0.853 186 P CB 0.096 31.811 31.700 0.024 0.000 0.788 187 A N -0.809 122.027 122.820 0.026 0.000 1.930 187 A HA -0.140 4.200 4.320 0.034 0.000 0.217 187 A C 2.313 179.905 177.584 0.013 0.000 1.175 187 A CA 1.654 53.693 52.037 0.002 0.000 0.627 187 A CB -1.640 17.354 19.000 -0.010 0.000 0.815 187 A HN 0.026 nan 8.150 nan 0.000 0.443 188 V N -0.063 119.887 119.914 0.059 0.000 2.307 188 V HA -0.256 3.885 4.120 0.034 0.000 0.245 188 V C 2.607 178.814 176.094 0.189 0.000 1.045 188 V CA 1.892 64.251 62.300 0.099 0.000 1.024 188 V CB -0.629 31.291 31.823 0.163 0.000 0.651 188 V HN 0.496 nan 8.190 nan 0.000 0.449 189 M N -0.219 119.535 119.600 0.257 0.000 2.279 189 M HA -0.169 4.331 4.480 0.034 0.000 0.264 189 M C 1.908 178.419 176.300 0.352 0.000 1.062 189 M CA 1.518 57.054 55.300 0.393 0.000 1.099 189 M CB -1.412 31.375 32.600 0.310 0.000 1.394 189 M HN 0.447 nan 8.290 nan 0.000 0.426 190 D N 0.176 120.660 120.400 0.140 0.000 2.263 190 D HA -0.167 4.494 4.640 0.034 0.000 0.208 190 D C 1.883 178.191 176.300 0.014 0.000 0.971 190 D CA 0.983 55.011 54.000 0.046 0.000 0.867 190 D CB 0.196 40.953 40.800 -0.073 0.000 0.929 190 D HN 0.465 nan 8.370 nan 0.000 0.492 191 Q N -0.993 118.679 119.800 -0.214 0.000 2.291 191 Q HA -0.077 4.283 4.340 0.034 0.000 0.205 191 Q C 0.625 176.291 176.000 -0.557 0.000 0.970 191 Q CA 0.656 56.158 55.803 -0.501 0.000 0.876 191 Q CB -0.023 28.179 28.738 -0.894 0.000 0.935 191 Q HN 0.440 nan 8.270 nan 0.000 0.455 192 F N -0.526 119.524 119.950 0.167 0.000 2.798 192 F HA 0.202 4.747 4.527 0.030 0.000 0.291 192 F C -0.413 175.462 175.800 0.125 0.000 1.174 192 F CA -0.438 57.646 58.000 0.141 0.000 1.392 192 F CB 0.160 39.221 39.000 0.102 0.000 0.966 192 F HN -0.079 nan 8.300 nan 0.000 0.509 193 Y N 0.285 120.665 120.300 0.133 0.000 2.376 193 Y HA 0.429 4.996 4.550 0.028 0.000 0.340 193 Y C 0.362 176.316 175.900 0.090 0.000 0.965 193 Y CA -1.623 56.550 58.100 0.122 0.000 1.078 193 Y CB 1.232 39.736 38.460 0.074 0.000 1.193 193 Y HN -0.044 nan 8.280 nan 0.000 0.452 194 M N 4.502 124.229 119.600 0.212 0.000 2.251 194 M HA 0.089 4.590 4.480 0.034 0.000 0.343 194 M C -0.649 175.728 176.300 0.128 0.000 1.245 194 M CA 1.132 56.520 55.300 0.147 0.000 1.061 194 M CB 0.213 32.883 32.600 0.117 0.000 1.723 194 M HN 0.554 nan 8.290 nan 0.000 0.449 195 K N 1.676 122.128 120.400 0.086 0.000 2.469 195 K HA 0.363 4.704 4.320 0.034 0.000 0.254 195 K C -1.523 175.102 176.600 0.041 0.000 0.939 195 K CA -1.093 55.229 56.287 0.058 0.000 0.812 195 K CB 1.619 34.142 32.500 0.038 0.000 1.301 195 K HN 0.451 nan 8.250 nan 0.000 0.433 196 D N 0.509 120.928 120.400 0.032 0.000 2.455 196 D HA 0.162 4.822 4.640 0.034 0.000 0.241 196 D C 1.230 177.540 176.300 0.018 0.000 1.138 196 D CA 1.881 55.896 54.000 0.024 0.000 0.877 196 D CB 0.642 41.453 40.800 0.020 0.000 1.187 196 D HN 0.752 nan 8.370 nan 0.000 0.451 197 G N 1.139 109.949 108.800 0.017 0.000 2.220 197 G HA2 -0.264 3.716 3.960 0.034 0.000 0.269 197 G HA3 -0.264 3.716 3.960 0.034 0.000 0.269 197 G C 0.249 175.158 174.900 0.014 0.000 0.977 197 G CA 0.355 45.463 45.100 0.013 0.000 0.634 197 G HN 0.508 nan 8.290 nan 0.000 0.539 198 V N 2.467 122.392 119.914 0.019 0.000 2.350 198 V HA 0.625 4.766 4.120 0.034 0.000 0.276 198 V C 0.931 177.045 176.094 0.033 0.000 1.028 198 V CA 0.030 62.343 62.300 0.021 0.000 0.860 198 V CB 1.131 32.964 31.823 0.016 0.000 0.990 198 V HN 0.679 nan 8.190 nan 0.000 0.453 199 T N 2.233 116.808 114.554 0.034 0.000 2.881 199 T HA 0.590 4.960 4.350 0.034 0.000 0.278 199 T C 1.354 176.098 174.700 0.074 0.000 0.982 199 T CA 0.053 62.179 62.100 0.042 0.000 0.989 199 T CB 1.809 70.695 68.868 0.031 0.000 1.058 199 T HN 0.659 nan 8.240 nan 0.000 0.529 200 A N 0.550 123.421 122.820 0.084 0.000 1.933 200 A HA -0.032 4.309 4.320 0.034 0.000 0.218 200 A C 2.333 180.020 177.584 0.172 0.000 1.175 200 A CA 1.813 53.945 52.037 0.158 0.000 0.628 200 A CB -0.909 18.137 19.000 0.077 0.000 0.814 200 A HN 0.971 nan 8.150 nan 0.000 0.444 201 K N -0.377 120.081 120.400 0.096 0.000 2.057 201 K HA -0.195 4.145 4.320 0.034 0.000 0.207 201 K C 1.355 178.006 176.600 0.085 0.000 1.049 201 K CA 1.678 58.016 56.287 0.085 0.000 0.931 201 K CB -0.191 32.339 32.500 0.049 0.000 0.714 201 K HN 0.395 nan 8.250 nan 0.000 0.440 202 D N 0.268 120.706 120.400 0.064 0.000 2.097 202 D HA -0.155 4.506 4.640 0.034 0.000 0.195 202 D C 2.002 178.325 176.300 0.039 0.000 0.989 202 D CA 1.235 55.260 54.000 0.041 0.000 0.827 202 D CB -0.315 40.500 40.800 0.025 0.000 0.966 202 D HN 0.042 nan 8.370 nan 0.000 0.456 203 V N 1.189 121.138 119.914 0.058 0.000 2.287 203 V HA -0.252 3.888 4.120 0.034 0.000 0.248 203 V C 2.549 178.678 176.094 0.059 0.000 1.053 203 V CA 2.028 64.341 62.300 0.021 0.000 1.027 203 V CB -0.921 30.941 31.823 0.065 0.000 0.646 203 V HN 0.226 nan 8.190 nan 0.000 0.447 204 T N -0.422 114.238 114.554 0.177 0.000 2.720 204 T HA -0.263 4.108 4.350 0.034 0.000 0.268 204 T C 2.025 176.805 174.700 0.134 0.000 1.037 204 T CA 2.027 64.257 62.100 0.217 0.000 1.144 204 T CB -0.240 68.791 68.868 0.273 0.000 0.864 204 T HN 0.453 nan 8.240 nan 0.000 0.444 205 R N 0.987 121.543 120.500 0.092 0.000 2.055 205 R HA -0.029 4.332 4.340 0.034 0.000 0.226 205 R C 2.240 178.552 176.300 0.020 0.000 1.135 205 R CA 1.432 57.568 56.100 0.060 0.000 0.959 205 R CB -0.099 30.230 30.300 0.048 0.000 0.854 205 R HN 0.425 nan 8.270 nan 0.000 0.431 206 E N 0.323 120.521 120.200 -0.003 0.000 2.265 206 E HA -0.126 4.245 4.350 0.034 0.000 0.196 206 E C 1.736 178.296 176.600 -0.067 0.000 0.996 206 E CA 1.440 57.817 56.400 -0.038 0.000 0.832 206 E CB 0.092 29.763 29.700 -0.049 0.000 0.756 206 E HN 0.458 nan 8.360 nan 0.000 0.491 207 S N -1.000 114.658 115.700 -0.069 0.000 2.527 207 S HA 0.147 4.637 4.470 0.034 0.000 0.222 207 S C 1.673 176.211 174.600 -0.104 0.000 0.985 207 S CA 0.367 58.509 58.200 -0.098 0.000 0.921 207 S CB 0.524 63.692 63.200 -0.053 0.000 0.772 207 S HN 0.361 nan 8.310 nan 0.000 0.529 208 G N 1.100 109.864 108.800 -0.061 0.000 2.175 208 G HA2 -0.242 3.739 3.960 0.034 0.000 0.244 208 G HA3 -0.242 3.739 3.960 0.034 0.000 0.244 208 G C 0.604 175.482 174.900 -0.037 0.000 0.982 208 G CA 0.282 45.338 45.100 -0.074 0.000 0.641 208 G HN 0.518 nan 8.290 nan 0.000 0.527 209 I N 0.082 120.674 120.570 0.036 0.000 2.163 209 I HA -0.118 4.073 4.170 0.034 0.000 0.240 209 I C 2.804 179.126 176.117 0.341 0.000 1.081 209 I CA 1.747 63.166 61.300 0.200 0.000 1.353 209 I CB -0.331 37.844 38.000 0.291 0.000 1.054 209 I HN 0.296 nan 8.210 nan 0.000 0.407 210 R N 1.028 121.695 120.500 0.278 0.000 2.113 210 R HA -0.239 4.121 4.340 0.034 0.000 0.244 210 R C 1.307 177.757 176.300 0.250 0.000 1.142 210 R CA 2.235 58.520 56.100 0.308 0.000 0.953 210 R CB -0.254 30.156 30.300 0.183 0.000 0.860 210 R HN 0.336 nan 8.270 nan 0.000 0.438 211 D N 0.396 120.865 120.400 0.116 0.000 2.363 211 D HA -0.038 4.622 4.640 0.034 0.000 0.226 211 D C 1.637 177.910 176.300 -0.046 0.000 1.020 211 D CA 0.307 54.326 54.000 0.030 0.000 0.892 211 D CB 0.087 40.886 40.800 -0.002 0.000 0.900 211 D HN 0.340 nan 8.370 nan 0.000 0.531 212 L N -0.268 120.921 121.223 -0.056 0.000 2.093 212 L HA -0.003 4.358 4.340 0.034 0.000 0.208 212 L C 0.961 177.610 176.870 -0.369 0.000 1.085 212 L CA 0.995 55.714 54.840 -0.201 0.000 0.755 212 L CB 0.105 42.076 42.059 -0.147 0.000 0.904 212 L HN -0.044 nan 8.230 nan 0.000 0.435 213 I N -0.426 119.829 120.570 -0.525 0.000 2.649 213 I HA 0.238 4.429 4.170 0.034 0.000 0.275 213 I C -2.455 173.547 176.117 -0.191 0.000 1.153 213 I CA -1.647 59.326 61.300 -0.544 0.000 1.069 213 I CB 1.464 38.758 38.000 -1.176 0.000 1.227 213 I HN -0.197 nan 8.210 nan 0.000 0.505 214 P HA 0.122 nan 4.420 nan 0.000 0.269 214 P C 0.992 178.324 177.300 0.054 0.000 1.217 214 P CA 0.675 63.788 63.100 0.022 0.000 0.783 214 P CB 0.632 32.328 31.700 -0.007 0.000 0.898 215 G N 0.085 108.938 108.800 0.087 0.000 2.148 215 G HA2 -0.211 3.769 3.960 0.034 0.000 0.254 215 G HA3 -0.211 3.769 3.960 0.034 0.000 0.254 215 G C 0.171 175.154 174.900 0.139 0.000 0.981 215 G CA 0.024 45.178 45.100 0.090 0.000 0.670 215 G HN 0.569 nan 8.290 nan 0.000 0.528 216 S N -0.911 114.921 115.700 0.220 0.000 2.585 216 S HA 0.626 5.116 4.470 0.034 0.000 0.277 216 S C 0.447 175.167 174.600 0.200 0.000 1.241 216 S CA -0.574 57.805 58.200 0.298 0.000 1.041 216 S CB 2.420 65.998 63.200 0.630 0.000 0.987 216 S HN 0.546 nan 8.310 nan 0.000 0.512 217 V N 3.649 123.653 119.914 0.151 0.000 2.461 217 V HA 0.359 4.500 4.120 0.034 0.000 0.275 217 V C -0.161 175.954 176.094 0.034 0.000 1.047 217 V CA -0.131 62.220 62.300 0.084 0.000 0.955 217 V CB 0.383 32.247 31.823 0.069 0.000 0.988 217 V HN 0.677 nan 8.190 nan 0.000 0.471 218 I N 4.124 124.696 120.570 0.004 0.000 2.474 218 I HA 0.447 4.638 4.170 0.034 0.000 0.294 218 I C -0.870 175.200 176.117 -0.079 0.000 1.005 218 I CA -0.509 60.745 61.300 -0.076 0.000 1.113 218 I CB 2.167 40.133 38.000 -0.057 0.000 1.289 218 I HN 0.489 nan 8.210 nan 0.000 0.436 219 D N 5.456 125.777 120.400 -0.132 0.000 2.454 219 D HA 0.623 5.284 4.640 0.034 0.000 0.247 219 D C -0.981 175.208 176.300 -0.184 0.000 1.129 219 D CA -0.118 53.804 54.000 -0.130 0.000 0.877 219 D CB 1.532 42.254 40.800 -0.129 0.000 1.082 219 D HN 0.619 nan 8.370 nan 0.000 0.537 220 A N 2.683 125.398 122.820 -0.175 0.000 2.355 220 A HA 0.825 5.165 4.320 0.034 0.000 0.324 220 A C -0.430 176.980 177.584 -0.290 0.000 1.117 220 A CA -0.551 51.313 52.037 -0.287 0.000 0.785 220 A CB 1.615 20.510 19.000 -0.176 0.000 1.254 220 A HN 0.401 nan 8.150 nan 0.000 0.453 221 T N 2.914 117.205 114.554 -0.439 0.000 2.921 221 T HA 0.477 4.847 4.350 0.034 0.000 0.297 221 T C -0.658 173.791 174.700 -0.417 0.000 1.013 221 T CA -0.462 61.382 62.100 -0.427 0.000 0.990 221 T CB 1.098 69.623 68.868 -0.572 0.000 1.023 221 T HN 0.558 nan 8.240 nan 0.000 0.447 222 M N 3.291 122.747 119.600 -0.240 0.000 2.180 222 M HA 0.479 4.980 4.480 0.034 0.000 0.350 222 M C -0.943 175.256 176.300 -0.168 0.000 1.125 222 M CA -0.643 54.652 55.300 -0.008 0.000 1.031 222 M CB 0.486 33.153 32.600 0.111 0.000 1.623 222 M HN 0.527 nan 8.290 nan 0.000 0.451 223 F N 2.074 122.070 119.950 0.077 0.000 2.379 223 F HA 0.293 4.840 4.527 0.034 0.000 0.332 223 F C 1.072 176.897 175.800 0.042 0.000 1.096 223 F CA -0.418 57.609 58.000 0.045 0.000 1.105 223 F CB 0.616 39.638 39.000 0.036 0.000 1.189 223 F HN 0.471 nan 8.300 nan 0.000 0.515 224 N N 3.613 122.440 118.700 0.212 0.000 2.419 224 N HA 0.258 5.019 4.740 0.034 0.000 0.264 224 N C -1.440 174.152 175.510 0.136 0.000 1.031 224 N CA -1.597 51.536 53.050 0.139 0.000 0.951 224 N CB 1.069 39.615 38.487 0.098 0.000 1.101 224 N HN 0.358 nan 8.380 nan 0.000 0.488 225 P HA 0.187 nan 4.420 nan 0.000 0.252 225 P C -0.135 177.206 177.300 0.069 0.000 1.218 225 P CA 0.004 63.170 63.100 0.111 0.000 0.807 225 P CB 0.217 31.994 31.700 0.128 0.000 1.072 226 C N -2.506 116.787 119.300 -0.010 0.000 3.288 226 C HA 0.918 5.399 4.460 0.034 0.000 0.318 226 C C -0.174 174.821 174.990 0.009 0.000 1.356 226 C CA -0.036 58.862 59.018 -0.199 0.000 1.359 226 C CB 1.410 28.606 27.740 -0.907 0.000 1.688 226 C HN 0.546 nan 8.230 nan 0.000 0.467 227 G N 0.130 108.979 108.800 0.081 0.000 2.525 227 G HA2 0.444 4.424 3.960 0.034 0.000 0.685 227 G HA3 0.444 4.424 3.960 0.034 0.000 0.685 227 G C -1.682 173.527 174.900 0.515 0.000 1.285 227 G CA -0.096 45.143 45.100 0.232 0.000 0.849 227 G HN 2.417 nan 8.290 nan 0.000 0.653 228 Y N 0.283 120.779 120.300 0.326 0.000 2.519 228 Y HA 0.706 5.276 4.550 0.033 0.000 0.336 228 Y C -0.606 175.456 175.900 0.270 0.000 1.089 228 Y CA -0.384 57.901 58.100 0.308 0.000 1.025 228 Y CB 2.073 40.651 38.460 0.197 0.000 1.318 228 Y HN 1.039 nan 8.280 nan 0.000 0.452 229 S N 5.622 121.189 115.700 -0.221 0.000 2.540 229 S HA 0.804 5.294 4.470 0.034 0.000 0.275 229 S C -1.393 172.864 174.600 -0.571 0.000 1.123 229 S CA -0.690 57.416 58.200 -0.156 0.000 0.907 229 S CB 1.618 65.040 63.200 0.370 0.000 1.081 229 S HN 0.750 nan 8.310 nan 0.000 0.476 230 M N 1.500 120.810 119.600 -0.482 0.000 2.520 230 M HA 0.636 5.137 4.480 0.034 0.000 0.283 230 M C -1.731 174.371 176.300 -0.329 0.000 1.237 230 M CA -0.371 54.690 55.300 -0.398 0.000 0.885 230 M CB 1.026 33.439 32.600 -0.312 0.000 1.727 230 M HN 0.387 nan 8.290 nan 0.000 0.468 231 N N -0.069 118.461 118.700 -0.284 0.000 2.258 231 N HA 0.856 5.617 4.740 0.034 0.000 0.299 231 N C -1.295 174.006 175.510 -0.349 0.000 1.047 231 N CA -0.963 51.980 53.050 -0.178 0.000 0.814 231 N CB 2.385 40.781 38.487 -0.151 0.000 1.413 231 N HN 1.033 nan 8.380 nan 0.000 0.478 232 G N 1.111 109.606 108.800 -0.510 0.000 2.571 232 G HA2 0.761 4.742 3.960 0.034 0.000 0.304 232 G HA3 0.761 4.742 3.960 0.034 0.000 0.304 232 G C -1.112 173.736 174.900 -0.086 0.000 1.314 232 G CA -0.396 44.272 45.100 -0.721 0.000 0.975 232 G HN 0.328 nan 8.290 nan 0.000 0.485 233 M N 1.089 120.781 119.600 0.153 0.000 2.421 233 M HA 0.408 4.908 4.480 0.034 0.000 0.287 233 M C -0.766 175.683 176.300 0.249 0.000 1.183 233 M CA -0.751 54.705 55.300 0.259 0.000 0.916 233 M CB 3.273 36.005 32.600 0.219 0.000 1.701 233 M HN 0.266 nan 8.290 nan 0.000 0.470 234 K N 0.216 120.751 120.400 0.226 0.000 2.208 234 K HA 0.441 4.782 4.320 0.034 0.000 0.247 234 K C 0.837 177.511 176.600 0.123 0.000 0.953 234 K CA -0.337 56.048 56.287 0.164 0.000 0.837 234 K CB 2.003 34.583 32.500 0.133 0.000 1.131 234 K HN 0.850 nan 8.250 nan 0.000 0.431 235 S N 0.316 116.074 115.700 0.096 0.000 2.402 235 S HA -0.200 4.291 4.470 0.034 0.000 0.233 235 S C 1.165 175.809 174.600 0.074 0.000 1.030 235 S CA 1.907 60.154 58.200 0.079 0.000 1.003 235 S CB -0.408 62.829 63.200 0.062 0.000 0.813 235 S HN 0.777 nan 8.310 nan 0.000 0.477 236 D N 0.689 121.131 120.400 0.069 0.000 2.352 236 D HA 0.239 4.899 4.640 0.034 0.000 0.232 236 D C 1.348 177.692 176.300 0.074 0.000 1.055 236 D CA 0.632 54.668 54.000 0.061 0.000 0.891 236 D CB -0.749 40.078 40.800 0.046 0.000 0.897 236 D HN 0.669 nan 8.370 nan 0.000 0.529 237 G N -0.890 107.967 108.800 0.095 0.000 2.159 237 G HA2 -0.235 3.745 3.960 0.034 0.000 0.227 237 G HA3 -0.235 3.745 3.960 0.034 0.000 0.227 237 G C 0.315 175.292 174.900 0.130 0.000 0.986 237 G CA 0.133 45.301 45.100 0.113 0.000 0.651 237 G HN 0.443 nan 8.290 nan 0.000 0.523 238 T N 1.055 115.675 114.554 0.110 0.000 2.884 238 T HA 0.550 4.921 4.350 0.034 0.000 0.298 238 T C -0.150 174.649 174.700 0.166 0.000 0.998 238 T CA 0.838 62.984 62.100 0.076 0.000 1.124 238 T CB 0.802 69.696 68.868 0.043 0.000 0.931 238 T HN 0.891 nan 8.240 nan 0.000 0.531 239 Y N 0.924 121.241 120.300 0.029 0.000 2.545 239 Y HA 0.825 5.395 4.550 0.034 0.000 0.348 239 Y C -1.676 174.263 175.900 0.065 0.000 1.002 239 Y CA -1.863 56.216 58.100 -0.034 0.000 1.039 239 Y CB 1.478 39.613 38.460 -0.542 0.000 1.271 239 Y HN 0.748 nan 8.280 nan 0.000 0.467 240 W N 1.189 122.379 121.300 -0.183 0.000 3.213 240 W HA 0.656 5.336 4.660 0.033 0.000 0.318 240 W C -2.318 174.189 176.519 -0.020 0.000 1.248 240 W CA -1.158 56.001 57.345 -0.310 0.000 1.187 240 W CB 1.295 30.559 29.460 -0.326 0.000 1.403 240 W HN 0.919 nan 8.180 nan 0.000 0.556 241 T N 2.237 116.791 114.554 -0.001 0.000 2.956 241 T HA 0.728 5.099 4.350 0.034 0.000 0.312 241 T C -1.591 173.025 174.700 -0.139 0.000 1.151 241 T CA -0.395 61.682 62.100 -0.039 0.000 1.024 241 T CB 1.331 70.341 68.868 0.236 0.000 1.140 241 T HN 0.419 nan 8.240 nan 0.000 0.473 242 I N 4.576 124.986 120.570 -0.267 0.000 2.533 242 I HA 0.462 4.653 4.170 0.034 0.000 0.290 242 I C -0.778 175.062 176.117 -0.461 0.000 1.056 242 I CA -0.911 60.290 61.300 -0.165 0.000 1.057 242 I CB 1.942 40.040 38.000 0.163 0.000 1.240 242 I HN 0.604 nan 8.210 nan 0.000 0.423 243 H N 6.913 126.008 119.070 0.042 0.000 2.609 243 H HA 0.569 5.145 4.556 0.033 0.000 0.344 243 H C -0.954 174.364 175.328 -0.017 0.000 1.040 243 H CA -0.503 55.575 56.048 0.051 0.000 1.216 243 H CB 2.567 32.367 29.762 0.063 0.000 1.529 243 H HN 0.380 nan 8.280 nan 0.000 0.519 244 I N 2.395 123.023 120.570 0.095 0.000 2.406 244 I HA 0.160 4.350 4.170 0.034 0.000 0.290 244 I C 0.016 176.171 176.117 0.065 0.000 0.999 244 I CA -0.392 60.880 61.300 -0.048 0.000 1.124 244 I CB 1.984 39.775 38.000 -0.349 0.000 1.289 244 I HN 0.387 nan 8.210 nan 0.000 0.441 245 T N 7.682 122.299 114.554 0.105 0.000 2.947 245 T HA 0.246 4.617 4.350 0.034 0.000 0.337 245 T C -1.675 173.102 174.700 0.127 0.000 1.139 245 T CA -1.115 61.079 62.100 0.158 0.000 0.992 245 T CB 1.100 70.135 68.868 0.277 0.000 1.043 245 T HN 0.461 nan 8.240 nan 0.000 0.498 246 P HA 0.023 nan 4.420 nan 0.000 0.229 246 P C 0.060 177.431 177.300 0.118 0.000 1.160 246 P CA 0.281 63.470 63.100 0.148 0.000 0.777 246 P CB 0.321 32.147 31.700 0.210 0.000 0.814 247 E N 2.460 122.621 120.200 -0.065 0.000 2.558 247 E HA -0.033 4.338 4.350 0.034 0.000 0.255 247 E C -1.187 175.217 176.600 -0.327 0.000 0.968 247 E CA -0.901 55.345 56.400 -0.257 0.000 0.939 247 E CB -0.005 29.227 29.700 -0.779 0.000 0.921 247 E HN 0.281 nan 8.360 nan 0.000 0.477 248 P HA -0.199 nan 4.420 nan 0.000 0.218 248 P C 0.252 177.481 177.300 -0.117 0.000 1.148 248 P CA 1.250 64.300 63.100 -0.084 0.000 0.822 248 P CB 0.392 32.077 31.700 -0.026 0.000 0.784 249 E N -0.474 119.583 120.200 -0.238 0.000 2.274 249 E HA -0.070 4.301 4.350 0.034 0.000 0.194 249 E C 0.689 177.339 176.600 0.084 0.000 0.996 249 E CA 0.935 57.298 56.400 -0.063 0.000 0.840 249 E CB -0.598 29.136 29.700 0.056 0.000 0.772 249 E HN 0.545 nan 8.360 nan 0.000 0.491 250 F N -1.854 118.158 119.950 0.103 0.000 2.481 250 F HA 0.359 4.906 4.527 0.034 0.000 0.386 250 F C -0.317 175.566 175.800 0.140 0.000 1.454 250 F CA -1.303 56.758 58.000 0.103 0.000 1.092 250 F CB -0.685 38.357 39.000 0.070 0.000 1.346 250 F HN -0.191 nan 8.300 nan 0.000 0.511 251 S N 0.694 116.457 115.700 0.105 0.000 2.558 251 S HA 0.308 4.798 4.470 0.034 0.000 0.293 251 S C -0.927 173.844 174.600 0.285 0.000 1.292 251 S CA 0.149 58.439 58.200 0.149 0.000 1.063 251 S CB 0.852 64.114 63.200 0.103 0.000 0.831 251 S HN 0.574 nan 8.310 nan 0.000 0.499 252 Y N 1.549 121.906 120.300 0.094 0.000 2.482 252 Y HA 0.546 5.115 4.550 0.031 0.000 0.334 252 Y C -1.568 174.325 175.900 -0.011 0.000 1.091 252 Y CA -0.923 57.220 58.100 0.071 0.000 1.027 252 Y CB 1.557 40.086 38.460 0.116 0.000 1.306 252 Y HN 0.703 nan 8.280 nan 0.000 0.446 253 V N 4.878 124.366 119.914 -0.710 0.000 2.686 253 V HA 0.628 4.768 4.120 0.034 0.000 0.306 253 V C -0.990 174.638 176.094 -0.776 0.000 1.065 253 V CA -0.584 61.318 62.300 -0.664 0.000 0.894 253 V CB 1.986 33.319 31.823 -0.817 0.000 1.004 253 V HN 0.814 nan 8.190 nan 0.000 0.424 254 S N 4.060 119.508 115.700 -0.419 0.000 2.503 254 S HA 0.877 5.367 4.470 0.034 0.000 0.301 254 S C -1.148 173.450 174.600 -0.003 0.000 1.087 254 S CA -0.613 57.490 58.200 -0.162 0.000 1.042 254 S CB 2.125 65.393 63.200 0.113 0.000 1.043 254 S HN 0.741 nan 8.310 nan 0.000 0.489 255 F N 1.244 121.142 119.950 -0.087 0.000 2.561 255 F HA 0.695 5.242 4.527 0.033 0.000 0.313 255 F C -0.675 175.151 175.800 0.044 0.000 1.126 255 F CA -0.390 57.607 58.000 -0.004 0.000 0.918 255 F CB 1.637 40.629 39.000 -0.014 0.000 1.199 255 F HN 0.905 nan 8.300 nan 0.000 0.444 256 E N 4.034 123.903 120.200 -0.551 0.000 2.331 256 E HA 0.542 4.913 4.350 0.034 0.000 0.275 256 E C -1.846 174.386 176.600 -0.613 0.000 0.895 256 E CA -0.539 55.643 56.400 -0.364 0.000 0.753 256 E CB 2.474 32.152 29.700 -0.038 0.000 1.216 256 E HN 0.762 nan 8.360 nan 0.000 0.434 257 T N 1.266 115.505 114.554 -0.525 0.000 2.830 257 T HA 0.232 4.602 4.350 0.034 0.000 0.322 257 T C -1.033 173.318 174.700 -0.583 0.000 1.501 257 T CA -0.559 61.141 62.100 -0.667 0.000 1.036 257 T CB 0.841 69.457 68.868 -0.419 0.000 1.379 257 T HN 0.592 nan 8.240 nan 0.000 0.493 258 N N 2.694 120.953 118.700 -0.735 0.000 2.234 258 N HA 0.156 4.916 4.740 0.034 0.000 0.227 258 N C 0.139 175.565 175.510 -0.139 0.000 1.151 258 N CA -0.430 52.415 53.050 -0.341 0.000 0.865 258 N CB -0.257 38.086 38.487 -0.240 0.000 1.066 258 N HN 0.447 nan 8.380 nan 0.000 0.515 259 L N 1.585 122.731 121.223 -0.129 0.000 2.601 259 L HA 0.085 4.445 4.340 0.034 0.000 0.277 259 L C 0.352 177.273 176.870 0.085 0.000 1.219 259 L CA 0.217 55.038 54.840 -0.032 0.000 0.915 259 L CB 0.296 42.322 42.059 -0.055 0.000 1.160 259 L HN 0.162 nan 8.230 nan 0.000 0.494 260 S N 4.772 120.491 115.700 0.032 0.000 2.505 260 S HA 0.392 4.883 4.470 0.034 0.000 0.276 260 S C -0.442 174.107 174.600 -0.085 0.000 1.274 260 S CA -0.537 57.686 58.200 0.037 0.000 1.053 260 S CB 0.068 63.278 63.200 0.016 0.000 0.919 260 S HN 0.733 nan 8.310 nan 0.000 0.490 261 Q N 2.725 122.395 119.800 -0.217 0.000 2.377 261 Q HA 0.291 4.652 4.340 0.034 0.000 0.279 261 Q C 0.450 176.206 176.000 -0.407 0.000 1.049 261 Q CA -0.648 54.868 55.803 -0.478 0.000 0.825 261 Q CB 1.612 29.726 28.738 -1.040 0.000 1.401 261 Q HN 0.641 nan 8.270 nan 0.000 0.404 262 T N 0.009 114.392 114.554 -0.286 0.000 2.942 262 T HA -0.004 4.367 4.350 0.034 0.000 0.265 262 T C 0.663 175.247 174.700 -0.194 0.000 1.062 262 T CA 1.053 63.048 62.100 -0.175 0.000 1.139 262 T CB 0.177 68.972 68.868 -0.122 0.000 0.883 262 T HN 0.392 nan 8.240 nan 0.000 0.468 263 S N -0.716 114.805 115.700 -0.298 0.000 2.575 263 S HA 0.438 4.928 4.470 0.034 0.000 0.278 263 S C -0.821 173.560 174.600 -0.365 0.000 1.139 263 S CA -0.751 57.315 58.200 -0.223 0.000 0.954 263 S CB 0.762 63.887 63.200 -0.124 0.000 1.054 263 S HN 0.251 nan 8.310 nan 0.000 0.483 264 Y N 2.224 122.484 120.300 -0.068 0.000 2.466 264 Y HA 0.134 4.704 4.550 0.034 0.000 0.272 264 Y C 1.538 177.380 175.900 -0.097 0.000 1.169 264 Y CA -0.130 57.922 58.100 -0.079 0.000 1.285 264 Y CB 0.083 38.500 38.460 -0.072 0.000 1.078 264 Y HN 0.591 nan 8.280 nan 0.000 0.523 265 D N 0.563 120.955 120.400 -0.014 0.000 2.092 265 D HA -0.192 4.468 4.640 0.034 0.000 0.193 265 D C 1.574 177.823 176.300 -0.086 0.000 0.994 265 D CA 1.787 55.759 54.000 -0.047 0.000 0.828 265 D CB -0.181 40.589 40.800 -0.049 0.000 0.963 265 D HN 0.272 nan 8.370 nan 0.000 0.450 266 D N -0.173 120.166 120.400 -0.103 0.000 2.104 266 D HA -0.127 4.533 4.640 0.034 0.000 0.194 266 D C 2.093 178.309 176.300 -0.141 0.000 0.994 266 D CA 0.387 54.316 54.000 -0.119 0.000 0.830 266 D CB -0.434 40.292 40.800 -0.122 0.000 0.959 266 D HN 0.116 nan 8.370 nan 0.000 0.452 267 L N 0.745 121.888 121.223 -0.133 0.000 2.017 267 L HA -0.073 4.287 4.340 0.034 0.000 0.208 267 L C 2.135 178.873 176.870 -0.220 0.000 1.073 267 L CA 1.351 56.097 54.840 -0.156 0.000 0.745 267 L CB -0.536 41.487 42.059 -0.061 0.000 0.894 267 L HN 0.009 nan 8.230 nan 0.000 0.432 268 I N -0.677 119.793 120.570 -0.167 0.000 2.264 268 I HA -0.326 3.865 4.170 0.034 0.000 0.248 268 I C 2.730 178.655 176.117 -0.319 0.000 1.111 268 I CA 1.504 62.656 61.300 -0.248 0.000 1.382 268 I CB -0.363 37.538 38.000 -0.165 0.000 1.060 268 I HN 0.325 nan 8.210 nan 0.000 0.418 269 R N 1.140 121.497 120.500 -0.240 0.000 2.081 269 R HA -0.169 4.192 4.340 0.034 0.000 0.235 269 R C 2.340 178.505 176.300 -0.225 0.000 1.131 269 R CA 1.302 57.271 56.100 -0.219 0.000 0.960 269 R CB 0.043 30.253 30.300 -0.150 0.000 0.856 269 R HN 0.131 nan 8.270 nan 0.000 0.436 270 K N 0.100 120.364 120.400 -0.228 0.000 2.026 270 K HA -0.088 4.252 4.320 0.034 0.000 0.208 270 K C 2.106 178.535 176.600 -0.284 0.000 1.048 270 K CA 1.328 57.477 56.287 -0.230 0.000 0.929 270 K CB -0.465 31.902 32.500 -0.223 0.000 0.713 270 K HN 0.113 nan 8.250 nan 0.000 0.439 271 V N 1.318 121.014 119.914 -0.364 0.000 2.295 271 V HA -0.203 3.938 4.120 0.034 0.000 0.246 271 V C 2.553 178.496 176.094 -0.252 0.000 1.049 271 V CA 1.452 63.531 62.300 -0.368 0.000 1.024 271 V CB -0.497 30.965 31.823 -0.603 0.000 0.648 271 V HN -0.020 nan 8.190 nan 0.000 0.447 272 V N -0.166 119.524 119.914 -0.373 0.000 2.392 272 V HA -0.278 3.863 4.120 0.034 0.000 0.249 272 V C 2.428 178.412 176.094 -0.184 0.000 1.059 272 V CA 2.088 64.150 62.300 -0.396 0.000 1.051 272 V CB -0.626 30.802 31.823 -0.658 0.000 0.658 272 V HN 0.636 nan 8.190 nan 0.000 0.455 273 E N -0.570 119.523 120.200 -0.178 0.000 2.152 273 E HA -0.141 4.229 4.350 0.034 0.000 0.192 273 E C 2.246 178.749 176.600 -0.162 0.000 0.983 273 E CA 1.158 57.484 56.400 -0.124 0.000 0.818 273 E CB -0.072 29.552 29.700 -0.125 0.000 0.758 273 E HN 0.447 nan 8.360 nan 0.000 0.467 274 V N 0.215 119.964 119.914 -0.275 0.000 2.379 274 V HA -0.191 3.950 4.120 0.034 0.000 0.245 274 V C 1.609 177.415 176.094 -0.479 0.000 1.044 274 V CA 1.624 63.657 62.300 -0.445 0.000 1.036 274 V CB -0.280 31.111 31.823 -0.720 0.000 0.664 274 V HN 0.225 nan 8.190 nan 0.000 0.453 275 F N -0.638 119.272 119.950 -0.067 0.000 2.619 275 F HA 0.246 4.793 4.527 0.032 0.000 0.293 275 F C 1.196 176.992 175.800 -0.007 0.000 1.119 275 F CA -0.113 57.868 58.000 -0.032 0.000 1.445 275 F CB -0.041 38.903 39.000 -0.094 0.000 1.119 275 F HN -0.058 nan 8.300 nan 0.000 0.573 276 K N 0.894 121.364 120.400 0.117 0.000 3.689 276 K HA -0.174 4.167 4.320 0.034 0.000 0.276 276 K C -2.722 173.987 176.600 0.181 0.000 0.932 276 K CA -0.143 56.224 56.287 0.133 0.000 0.758 276 K CB -1.597 30.958 32.500 0.092 0.000 1.500 276 K HN 0.193 nan 8.250 nan 0.000 0.448 277 P HA 0.043 nan 4.420 nan 0.000 0.277 277 P C 0.744 178.272 177.300 0.381 0.000 1.240 277 P CA -0.014 63.218 63.100 0.219 0.000 0.798 277 P CB 1.358 33.126 31.700 0.114 0.000 0.979 278 G N 1.735 110.717 108.800 0.304 0.000 2.539 278 G HA2 0.020 4.001 3.960 0.034 0.000 0.215 278 G HA3 0.020 4.001 3.960 0.034 0.000 0.215 278 G C 0.368 175.501 174.900 0.389 0.000 1.141 278 G CA 0.220 45.497 45.100 0.296 0.000 0.806 278 G HN 0.670 nan 8.290 nan 0.000 0.533 279 K N -1.190 119.436 120.400 0.377 0.000 2.575 279 K HA 0.644 4.984 4.320 0.034 0.000 0.279 279 K C -1.464 175.354 176.600 0.364 0.000 0.969 279 K CA -1.139 55.346 56.287 0.329 0.000 0.868 279 K CB 1.906 34.526 32.500 0.201 0.000 1.457 279 K HN 0.279 nan 8.250 nan 0.000 0.426 280 F N -1.597 118.385 119.950 0.055 0.000 2.744 280 F HA 0.611 5.158 4.527 0.033 0.000 0.311 280 F C -1.778 174.013 175.800 -0.015 0.000 1.144 280 F CA -1.144 56.849 58.000 -0.012 0.000 0.938 280 F CB 0.973 39.898 39.000 -0.125 0.000 1.292 280 F HN 0.425 nan 8.300 nan 0.000 0.444 281 V N -0.317 119.646 119.914 0.080 0.000 2.914 281 V HA 0.991 5.131 4.120 0.034 0.000 0.314 281 V C -0.643 175.408 176.094 -0.071 0.000 1.084 281 V CA -0.162 62.037 62.300 -0.168 0.000 0.963 281 V CB 1.350 33.123 31.823 -0.082 0.000 1.025 281 V HN 1.385 nan 8.190 nan 0.000 0.432 282 T N -0.094 114.282 114.554 -0.297 0.000 2.893 282 T HA 0.847 5.218 4.350 0.034 0.000 0.291 282 T C -0.289 174.160 174.700 -0.418 0.000 1.028 282 T CA -0.037 61.935 62.100 -0.213 0.000 0.995 282 T CB 1.699 70.505 68.868 -0.104 0.000 1.051 282 T HN 1.609 nan 8.240 nan 0.000 0.470 283 T N 0.615 114.944 114.554 -0.376 0.000 2.886 283 T HA 0.702 5.072 4.350 0.034 0.000 0.292 283 T C -1.188 173.239 174.700 -0.455 0.000 1.012 283 T CA -0.890 60.883 62.100 -0.544 0.000 0.982 283 T CB 1.550 70.047 68.868 -0.619 0.000 1.018 283 T HN 0.792 nan 8.240 nan 0.000 0.451 284 L N 2.825 123.624 121.223 -0.707 0.000 2.438 284 L HA 0.790 5.151 4.340 0.034 0.000 0.270 284 L C -2.040 174.583 176.870 -0.412 0.000 0.972 284 L CA -0.861 53.695 54.840 -0.474 0.000 0.831 284 L CB 1.420 43.194 42.059 -0.475 0.000 1.273 284 L HN 0.798 nan 8.230 nan 0.000 0.405 285 F N 4.488 124.390 119.950 -0.081 0.000 2.469 285 F HA 0.785 5.332 4.527 0.034 0.000 0.332 285 F C -0.296 175.595 175.800 0.152 0.000 1.103 285 F CA -0.640 57.422 58.000 0.105 0.000 0.979 285 F CB 2.220 41.178 39.000 -0.071 0.000 1.137 285 F HN 0.148 nan 8.300 nan 0.000 0.463 286 V N 3.516 123.710 119.914 0.466 0.000 2.655 286 V HA 0.282 4.423 4.120 0.034 0.000 0.301 286 V C -0.867 175.385 176.094 0.263 0.000 1.082 286 V CA -1.071 61.419 62.300 0.316 0.000 0.899 286 V CB 1.851 33.768 31.823 0.157 0.000 1.014 286 V HN 0.784 nan 8.190 nan 0.000 0.429 287 N N 4.283 123.013 118.700 0.049 0.000 2.458 287 N HA 0.226 4.986 4.740 0.034 0.000 0.271 287 N C 0.675 176.135 175.510 -0.085 0.000 1.210 287 N CA -0.717 52.181 53.050 -0.254 0.000 0.978 287 N CB 0.637 38.715 38.487 -0.681 0.000 1.206 287 N HN 0.449 nan 8.380 nan 0.000 0.536 288 Q N -0.253 119.495 119.800 -0.086 0.000 2.443 288 Q HA -0.015 4.346 4.340 0.034 0.000 0.213 288 Q C 0.469 176.457 176.000 -0.021 0.000 0.982 288 Q CA 0.967 56.751 55.803 -0.032 0.000 0.894 288 Q CB -0.397 28.328 28.738 -0.022 0.000 0.947 288 Q HN 0.678 nan 8.270 nan 0.000 0.480 289 S N -0.411 115.270 115.700 -0.032 0.000 2.512 289 S HA 0.052 4.542 4.470 0.034 0.000 0.216 289 S C 0.792 175.396 174.600 0.005 0.000 1.006 289 S CA -0.283 57.910 58.200 -0.011 0.000 0.915 289 S CB 0.552 63.745 63.200 -0.012 0.000 0.824 289 S HN 0.231 nan 8.310 nan 0.000 0.497 290 S N 1.944 117.652 115.700 0.013 0.000 2.568 290 S HA 0.075 4.566 4.470 0.034 0.000 0.282 290 S C 0.790 175.410 174.600 0.034 0.000 1.338 290 S CA -0.153 58.071 58.200 0.040 0.000 1.045 290 S CB 0.299 63.544 63.200 0.075 0.000 0.873 290 S HN 0.066 nan 8.310 nan 0.000 0.516 291 K N 2.846 123.265 120.400 0.032 0.000 2.665 291 K HA 0.104 4.444 4.320 0.034 0.000 0.214 291 K C 0.399 177.004 176.600 0.009 0.000 1.032 291 K CA 0.092 56.387 56.287 0.012 0.000 1.198 291 K CB -1.133 31.367 32.500 0.000 0.000 0.941 291 K HN 0.505 nan 8.250 nan 0.000 0.491 292 C N 2.233 121.556 119.300 0.037 0.000 2.534 292 C HA 0.318 4.798 4.460 0.034 0.000 0.285 292 C C 0.121 175.135 174.990 0.041 0.000 1.505 292 C CA -0.727 58.320 59.018 0.047 0.000 1.715 292 C CB -0.818 27.009 27.740 0.145 0.000 2.935 292 C HN 0.211 nan 8.230 nan 0.000 0.540 300 Q N 0.482 120.311 119.800 0.049 0.000 2.205 300 Q HA 0.447 4.808 4.340 0.034 0.000 0.249 300 Q C 0.712 176.833 176.000 0.202 0.000 0.948 300 Q CA -0.701 55.183 55.803 0.136 0.000 0.895 300 Q CB 2.911 31.788 28.738 0.231 0.000 1.249 300 Q HN 0.450 nan 8.270 nan 0.000 0.458 301 K N 0.894 121.378 120.400 0.140 0.000 2.253 301 K HA 0.152 4.493 4.320 0.034 0.000 0.225 301 K C -0.388 176.287 176.600 0.126 0.000 1.037 301 K CA 0.097 56.465 56.287 0.135 0.000 0.928 301 K CB 0.603 33.139 32.500 0.060 0.000 1.057 301 K HN 0.609 nan 8.250 nan 0.000 0.462 302 I N 3.049 123.621 120.570 0.003 0.000 8.342 302 I HA -0.196 3.994 4.170 0.034 0.000 0.126 302 I C -0.938 175.237 176.117 0.097 0.000 1.849 302 I CA 0.777 62.046 61.300 -0.052 0.000 2.049 302 I CB -1.294 36.486 38.000 -0.367 0.000 3.803 302 I HN 0.525 nan 8.210 nan 0.000 0.173 303 E N 4.993 125.246 120.200 0.089 0.000 2.384 303 E HA 0.384 4.755 4.350 0.034 0.000 0.266 303 E C 1.289 177.957 176.600 0.113 0.000 1.012 303 E CA 0.626 57.078 56.400 0.086 0.000 0.901 303 E CB 0.596 30.316 29.700 0.033 0.000 0.967 303 E HN 0.940 nan 8.360 nan 0.000 0.435 304 G N 2.553 111.357 108.800 0.008 0.000 2.195 304 G HA2 -0.275 3.706 3.960 0.034 0.000 0.246 304 G HA3 -0.275 3.706 3.960 0.034 0.000 0.246 304 G C -0.205 174.442 174.900 -0.421 0.000 0.984 304 G CA -0.335 44.644 45.100 -0.203 0.000 0.633 304 G HN 0.415 nan 8.290 nan 0.000 0.525 305 F N 0.511 120.496 119.950 0.057 0.000 2.540 305 F HA 0.651 5.198 4.527 0.032 0.000 0.317 305 F C 0.292 176.194 175.800 0.170 0.000 1.104 305 F CA -0.986 57.084 58.000 0.116 0.000 0.913 305 F CB 2.092 41.165 39.000 0.122 0.000 1.170 305 F HN -0.011 nan 8.300 nan 0.000 0.450 306 K N 2.774 123.359 120.400 0.309 0.000 2.211 306 K HA 0.352 4.693 4.320 0.034 0.000 0.275 306 K C -0.191 176.491 176.600 0.137 0.000 1.024 306 K CA -0.732 55.665 56.287 0.182 0.000 0.887 306 K CB 0.907 33.455 32.500 0.080 0.000 1.084 306 K HN 0.667 nan 8.250 nan 0.000 0.463 307 R N 5.942 126.438 120.500 -0.006 0.000 2.291 307 R HA 0.080 4.441 4.340 0.034 0.000 0.333 307 R C 0.698 176.803 176.300 -0.325 0.000 1.082 307 R CA -0.060 55.767 56.100 -0.455 0.000 0.948 307 R CB 0.230 30.229 30.300 -0.503 0.000 1.009 307 R HN 0.780 nan 8.270 nan 0.000 0.460 308 L N 2.373 123.392 121.223 -0.340 0.000 2.068 308 L HA 0.037 4.397 4.340 0.034 0.000 0.204 308 L C 0.397 177.161 176.870 -0.177 0.000 1.076 308 L CA 1.175 55.900 54.840 -0.192 0.000 0.753 308 L CB -0.060 41.920 42.059 -0.133 0.000 0.910 308 L HN 0.600 nan 8.230 nan 0.000 0.439 309 D N -2.138 118.114 120.400 -0.245 0.000 2.581 309 D HA 0.341 5.001 4.640 0.034 0.000 0.232 309 D C -1.538 174.630 176.300 -0.219 0.000 1.143 309 D CA -0.242 53.678 54.000 -0.132 0.000 0.881 309 D CB 3.183 44.025 40.800 0.070 0.000 1.500 309 D HN -0.100 nan 8.370 nan 0.000 0.458 310 C N 1.765 121.006 119.300 -0.099 0.000 2.727 310 C HA 0.355 4.836 4.460 0.034 0.000 0.369 310 C C -1.255 173.727 174.990 -0.013 0.000 1.067 310 C CA -0.210 58.736 59.018 -0.120 0.000 1.273 310 C CB 0.348 27.989 27.740 -0.165 0.000 1.778 310 C HN 0.518 nan 8.230 nan 0.000 0.467 311 Q N 2.800 122.639 119.800 0.066 0.000 2.387 311 Q HA 0.749 5.109 4.340 0.034 0.000 0.273 311 Q C -0.785 175.215 176.000 0.001 0.000 1.089 311 Q CA -0.458 55.386 55.803 0.068 0.000 0.824 311 Q CB 2.660 31.482 28.738 0.140 0.000 1.367 311 Q HN 0.750 nan 8.270 nan 0.000 0.443 312 S N -0.042 115.651 115.700 -0.012 0.000 2.570 312 S HA 0.919 5.409 4.470 0.034 0.000 0.286 312 S C -1.562 173.006 174.600 -0.053 0.000 1.099 312 S CA -0.659 57.503 58.200 -0.063 0.000 0.913 312 S CB 1.972 65.116 63.200 -0.092 0.000 1.085 312 S HN 0.686 nan 8.310 nan 0.000 0.480 313 A N 1.884 124.624 122.820 -0.134 0.000 2.604 313 A HA 0.772 5.113 4.320 0.034 0.000 0.295 313 A C -1.577 175.689 177.584 -0.530 0.000 1.067 313 A CA -0.666 51.144 52.037 -0.379 0.000 0.683 313 A CB 1.219 19.829 19.000 -0.651 0.000 1.281 313 A HN 0.703 nan 8.150 nan 0.000 0.407 314 M N 2.367 121.678 119.600 -0.482 0.000 2.114 314 M HA 0.501 5.002 4.480 0.034 0.000 0.332 314 M C -1.347 174.785 176.300 -0.280 0.000 1.014 314 M CA -0.055 55.072 55.300 -0.289 0.000 0.956 314 M CB 0.804 33.349 32.600 -0.091 0.000 1.551 314 M HN 0.670 nan 8.290 nan 0.000 0.427 315 F N 0.804 120.847 119.950 0.154 0.000 2.456 315 F HA 0.430 4.978 4.527 0.034 0.000 0.364 315 F C 1.556 177.496 175.800 0.233 0.000 1.092 315 F CA -0.940 57.173 58.000 0.189 0.000 1.125 315 F CB -0.151 39.029 39.000 0.300 0.000 1.543 315 F HN 0.476 nan 8.300 nan 0.000 0.504 316 N N 0.524 119.522 118.700 0.496 0.000 2.055 316 N HA -0.224 4.537 4.740 0.034 0.000 0.200 316 N C 0.802 176.494 175.510 0.303 0.000 1.037 316 N CA 2.442 55.702 53.050 0.350 0.000 0.881 316 N CB -0.227 38.464 38.487 0.341 0.000 1.075 316 N HN 0.512 nan 8.380 nan 0.000 0.470 317 D N -2.682 117.939 120.400 0.368 0.000 2.479 317 D HA 0.062 4.723 4.640 0.034 0.000 0.221 317 D C -0.322 176.034 176.300 0.092 0.000 1.104 317 D CA 0.066 54.158 54.000 0.155 0.000 0.849 317 D CB 0.413 41.222 40.800 0.015 0.000 1.072 317 D HN 0.224 nan 8.370 nan 0.000 0.502 318 Y N 1.330 121.840 120.300 0.349 0.000 2.352 318 Y HA 0.300 4.871 4.550 0.035 0.000 0.326 318 Y C 0.828 176.892 175.900 0.273 0.000 1.166 318 Y CA -0.721 57.599 58.100 0.367 0.000 1.182 318 Y CB 0.754 39.570 38.460 0.594 0.000 1.216 318 Y HN -0.322 nan 8.280 nan 0.000 0.474 319 N N 2.088 120.980 118.700 0.321 0.000 2.473 319 N HA 0.328 5.089 4.740 0.034 0.000 0.291 319 N C -1.532 174.057 175.510 0.131 0.000 1.083 319 N CA -0.401 52.721 53.050 0.119 0.000 0.951 319 N CB 1.391 39.907 38.487 0.049 0.000 1.164 319 N HN 0.565 nan 8.380 nan 0.000 0.480 320 F N 1.336 121.143 119.950 -0.239 0.000 2.563 320 F HA 0.628 5.175 4.527 0.034 0.000 0.316 320 F C -1.241 174.370 175.800 -0.315 0.000 1.076 320 F CA -0.643 57.135 58.000 -0.370 0.000 0.921 320 F CB 1.327 40.028 39.000 -0.498 0.000 1.209 320 F HN 0.118 nan 8.300 nan 0.000 0.462 321 V N 6.229 125.285 119.914 -1.430 0.000 2.623 321 V HA 0.390 4.531 4.120 0.034 0.000 0.304 321 V C -1.382 173.956 176.094 -1.261 0.000 1.054 321 V CA -0.805 60.894 62.300 -1.002 0.000 0.882 321 V CB 1.695 33.203 31.823 -0.526 0.000 1.002 321 V HN 0.688 nan 8.190 nan 0.000 0.424 322 F N 3.607 123.046 119.950 -0.852 0.000 2.495 322 F HA 0.845 5.392 4.527 0.033 0.000 0.327 322 F C -0.070 175.523 175.800 -0.345 0.000 1.103 322 F CA 0.137 57.814 58.000 -0.539 0.000 0.949 322 F CB 2.117 41.022 39.000 -0.159 0.000 1.142 322 F HN 0.502 nan 8.300 nan 0.000 0.457 323 T N 3.557 117.410 114.554 -1.168 0.000 2.912 323 T HA 0.451 4.821 4.350 0.034 0.000 0.299 323 T C -1.325 172.648 174.700 -1.212 0.000 1.052 323 T CA -0.854 60.669 62.100 -0.962 0.000 0.996 323 T CB 1.590 70.147 68.868 -0.518 0.000 1.070 323 T HN 0.581 nan 8.240 nan 0.000 0.465 324 S N 1.641 116.736 115.700 -1.009 0.000 2.502 324 S HA 0.841 5.332 4.470 0.034 0.000 0.304 324 S C -1.547 172.547 174.600 -0.843 0.000 1.097 324 S CA -0.611 57.149 58.200 -0.732 0.000 1.045 324 S CB 0.253 63.251 63.200 -0.336 0.000 1.019 324 S HN 0.479 nan 8.310 nan 0.000 0.481 325 F N 1.868 121.413 119.950 -0.675 0.000 2.593 325 F HA 0.849 5.396 4.527 0.033 0.000 0.320 325 F C 0.269 175.895 175.800 -0.289 0.000 1.060 325 F CA -0.641 57.010 58.000 -0.582 0.000 0.940 325 F CB 2.328 40.663 39.000 -1.108 0.000 1.268 325 F HN 0.731 nan 8.300 nan 0.000 0.475 326 A N 2.118 125.068 122.820 0.217 0.000 2.488 326 A HA 0.565 4.906 4.320 0.034 0.000 0.298 326 A C -1.013 176.769 177.584 0.331 0.000 1.044 326 A CA -0.906 51.286 52.037 0.259 0.000 0.693 326 A CB 1.646 20.716 19.000 0.117 0.000 1.272 326 A HN 0.754 nan 8.150 nan 0.000 0.402 327 K N 1.433 121.991 120.400 0.263 0.000 2.187 327 K HA 0.309 4.650 4.320 0.034 0.000 0.247 327 K C -0.137 176.423 176.600 -0.067 0.000 1.019 327 K CA 0.321 56.553 56.287 -0.092 0.000 0.893 327 K CB 0.162 32.578 32.500 -0.140 0.000 1.025 327 K HN 0.770 nan 8.250 nan 0.000 0.500 328 K N 0.000 120.311 120.400 -0.148 0.000 2.780 328 K HA 0.000 4.341 4.320 0.034 0.000 0.191 328 K CA 0.000 56.239 56.287 -0.080 0.000 0.838 328 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543