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 3ep5_1_A DATA FIRST_RESID 69 DATA SEQUENCE SMFVSKRRFI LKTCGTTLLL KALVPLLKLA RDYSGFDSIQ SFFYSRKNFM DATA SEQUENCE KPSHQGYPHR NFQEEIEFLN AIFPNGAAYC MGRMNSDCWY LYTLDFXXXX DATA SEQUENCE XXXXPDQTLQ ILMSELDPAV MDQFYMKDGV TAKDVTRESG IRDLIPGSVI DATA SEQUENCE DATMFNPCGY SMNGMKSDGT YWTIHITPEP EFSYVSFETN LSQTSYDDLI DATA SEQUENCE RKVVEVFKPG KFVTTLFVNX XXXXXXXXXX XXKIEGFKRL 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 0.000 174.496 174.600 -0.173 0.000 1.055 69 S CA 0.000 58.159 58.200 -0.068 0.000 1.107 69 S CB 0.000 63.224 63.200 0.040 0.000 0.593 70 M N 1.420 120.806 119.600 -0.357 0.000 2.324 70 M HA 0.724 5.205 4.480 0.002 0.000 0.288 70 M C -2.425 173.533 176.300 -0.571 0.000 1.097 70 M CA -0.498 54.579 55.300 -0.372 0.000 0.928 70 M CB 1.351 33.807 32.600 -0.241 0.000 1.648 70 M HN 0.728 nan 8.290 nan 0.000 0.460 71 F N 3.818 123.548 119.950 -0.366 0.000 2.507 71 F HA 0.688 5.216 4.527 0.002 0.000 0.325 71 F C -0.691 174.958 175.800 -0.250 0.000 1.116 71 F CA -0.742 57.081 58.000 -0.295 0.000 0.930 71 F CB 2.152 40.903 39.000 -0.415 0.000 1.146 71 F HN 0.196 nan 8.300 nan 0.000 0.447 72 V N 2.846 122.801 119.914 0.069 0.000 2.483 72 V HA 0.593 4.714 4.120 0.002 0.000 0.297 72 V C -0.346 175.832 176.094 0.140 0.000 1.027 72 V CA -0.617 61.765 62.300 0.137 0.000 0.855 72 V CB 1.355 33.283 31.823 0.174 0.000 0.995 72 V HN 0.870 nan 8.190 nan 0.000 0.424 73 S N 3.875 119.665 115.700 0.149 0.000 2.795 73 S HA 0.509 4.980 4.470 0.002 0.000 0.308 73 S C 1.066 175.764 174.600 0.162 0.000 1.098 73 S CA -0.426 57.856 58.200 0.137 0.000 0.934 73 S CB 1.663 64.931 63.200 0.114 0.000 1.300 73 S HN 0.567 nan 8.310 nan 0.000 0.566 74 K N 0.645 121.138 120.400 0.155 0.000 2.032 74 K HA -0.092 4.229 4.320 0.002 0.000 0.209 74 K C 1.780 178.532 176.600 0.253 0.000 1.048 74 K CA 1.612 58.019 56.287 0.199 0.000 0.927 74 K CB -0.109 32.495 32.500 0.174 0.000 0.712 74 K HN 0.652 nan 8.250 nan 0.000 0.441 75 R N -0.193 120.386 120.500 0.132 0.000 2.531 75 R HA 0.168 4.509 4.340 0.002 0.000 0.316 75 R C 0.004 176.279 176.300 -0.043 0.000 0.955 75 R CA -0.144 55.921 56.100 -0.058 0.000 1.120 75 R CB 0.043 30.266 30.300 -0.128 0.000 1.361 75 R HN -0.008 nan 8.270 nan 0.000 0.534 76 R N 0.582 121.129 120.500 0.078 0.000 2.589 76 R HA 0.454 4.794 4.340 0.002 0.000 0.293 76 R C -1.747 174.673 176.300 0.199 0.000 0.963 76 R CA -0.588 55.583 56.100 0.117 0.000 0.905 76 R CB 1.168 31.523 30.300 0.092 0.000 1.144 76 R HN -0.005 nan 8.270 nan 0.000 0.459 77 F N 5.248 125.232 119.950 0.058 0.000 2.507 77 F HA 0.575 5.103 4.527 0.001 0.000 0.325 77 F C -1.269 174.568 175.800 0.062 0.000 1.116 77 F CA -0.772 57.270 58.000 0.071 0.000 0.930 77 F CB 1.227 40.282 39.000 0.093 0.000 1.146 77 F HN 0.360 nan 8.300 nan 0.000 0.447 78 I N 6.977 127.140 120.570 -0.679 0.000 2.533 78 I HA 0.424 4.594 4.170 0.002 0.000 0.290 78 I C -1.760 173.966 176.117 -0.650 0.000 1.056 78 I CA -1.022 60.004 61.300 -0.458 0.000 1.057 78 I CB 2.107 39.950 38.000 -0.261 0.000 1.240 78 I HN 0.462 nan 8.210 nan 0.000 0.423 79 L N 7.498 128.514 121.223 -0.344 0.000 2.438 79 L HA 0.534 4.875 4.340 0.002 0.000 0.270 79 L C -1.153 175.698 176.870 -0.032 0.000 0.972 79 L CA -0.332 54.398 54.840 -0.184 0.000 0.831 79 L CB 1.578 43.646 42.059 0.015 0.000 1.273 79 L HN 0.531 nan 8.230 nan 0.000 0.405 80 K N 3.377 123.753 120.400 -0.040 0.000 2.507 80 K HA 0.767 5.088 4.320 0.002 0.000 0.252 80 K C -1.292 175.252 176.600 -0.093 0.000 0.943 80 K CA -0.233 56.034 56.287 -0.032 0.000 0.808 80 K CB 1.512 34.010 32.500 -0.005 0.000 1.142 80 K HN 0.813 nan 8.250 nan 0.000 0.426 81 T N -0.229 114.279 114.554 -0.076 0.000 2.906 81 T HA 0.675 5.026 4.350 0.002 0.000 0.295 81 T C 0.267 174.900 174.700 -0.111 0.000 1.075 81 T CA -0.794 61.240 62.100 -0.110 0.000 1.005 81 T CB 0.993 69.819 68.868 -0.069 0.000 1.136 81 T HN 0.819 nan 8.240 nan 0.000 0.498 82 C N -0.422 118.794 119.300 -0.140 0.000 3.327 82 C HA 1.059 5.520 4.460 0.002 0.000 0.366 82 C C 1.568 176.466 174.990 -0.155 0.000 2.438 82 C CA 0.195 59.135 59.018 -0.130 0.000 1.438 82 C CB 0.534 28.192 27.740 -0.137 0.000 2.876 82 C HN 2.057 nan 8.230 nan 0.000 0.483 83 G N 0.943 109.636 108.800 -0.177 0.000 2.556 83 G HA2 -0.158 3.803 3.960 0.002 0.000 0.283 83 G HA3 -0.158 3.803 3.960 0.002 0.000 0.283 83 G C 0.556 175.317 174.900 -0.231 0.000 1.177 83 G CA 1.694 46.678 45.100 -0.194 0.000 0.978 83 G HN 2.276 nan 8.290 nan 0.000 0.554 84 T N -1.123 113.321 114.554 -0.184 0.000 3.092 84 T HA 0.459 4.810 4.350 0.002 0.000 0.258 84 T C 1.177 175.798 174.700 -0.132 0.000 1.031 84 T CA 1.243 63.238 62.100 -0.176 0.000 0.925 84 T CB -0.479 68.313 68.868 -0.126 0.000 1.036 84 T HN 1.862 nan 8.240 nan 0.000 0.544 85 T N 1.716 116.194 114.554 -0.127 0.000 2.923 85 T HA 0.186 4.537 4.350 0.002 0.000 0.304 85 T C 0.416 175.061 174.700 -0.092 0.000 1.044 85 T CA -0.320 61.726 62.100 -0.090 0.000 1.141 85 T CB 0.072 68.889 68.868 -0.085 0.000 1.023 85 T HN 0.371 nan 8.240 nan 0.000 0.533 86 L N 4.110 125.322 121.223 -0.018 0.000 2.719 86 L HA 0.273 4.614 4.340 0.002 0.000 0.236 86 L C 1.908 178.830 176.870 0.088 0.000 1.285 86 L CA -0.418 54.466 54.840 0.073 0.000 1.222 86 L CB -0.314 41.776 42.059 0.052 0.000 1.493 86 L HN 0.771 nan 8.230 nan 0.000 0.415 87 L N 0.789 122.039 121.223 0.046 0.000 2.034 87 L HA -0.283 4.057 4.340 0.002 0.000 0.217 87 L C 2.226 179.181 176.870 0.141 0.000 1.077 87 L CA 1.903 56.805 54.840 0.103 0.000 0.769 87 L CB -0.006 42.113 42.059 0.101 0.000 0.890 87 L HN 0.535 nan 8.230 nan 0.000 0.435 88 L N -0.456 120.866 121.223 0.165 0.000 2.349 88 L HA -0.228 4.113 4.340 0.002 0.000 0.220 88 L C 2.370 179.171 176.870 -0.114 0.000 1.130 88 L CA 1.006 55.767 54.840 -0.133 0.000 0.791 88 L CB -0.438 41.213 42.059 -0.680 0.000 0.918 88 L HN 0.299 nan 8.230 nan 0.000 0.444 89 K N -0.211 120.143 120.400 -0.077 0.000 2.432 89 K HA 0.013 4.334 4.320 0.002 0.000 0.196 89 K C 1.855 178.507 176.600 0.087 0.000 1.038 89 K CA 0.800 57.103 56.287 0.027 0.000 0.986 89 K CB 0.094 32.600 32.500 0.010 0.000 0.782 89 K HN 0.259 nan 8.250 nan 0.000 0.485 90 A N 0.758 123.633 122.820 0.092 0.000 2.238 90 A HA 0.005 4.326 4.320 0.002 0.000 0.210 90 A C 1.807 179.454 177.584 0.104 0.000 1.179 90 A CA 0.150 52.245 52.037 0.096 0.000 0.827 90 A CB -0.074 18.995 19.000 0.115 0.000 0.856 90 A HN 0.148 nan 8.150 nan 0.000 0.488 91 L N 0.059 121.371 121.223 0.148 0.000 1.976 91 L HA -0.116 4.224 4.340 0.002 0.000 0.209 91 L C 2.363 179.288 176.870 0.091 0.000 1.071 91 L CA 2.143 57.086 54.840 0.173 0.000 0.746 91 L CB -0.769 41.440 42.059 0.250 0.000 0.890 91 L HN 0.158 nan 8.230 nan 0.000 0.432 92 V N 0.307 120.253 119.914 0.053 0.000 2.287 92 V HA -0.200 3.921 4.120 0.002 0.000 0.248 92 V C -0.069 176.031 176.094 0.009 0.000 1.053 92 V CA 2.266 64.562 62.300 -0.007 0.000 1.027 92 V CB -1.775 30.024 31.823 -0.039 0.000 0.646 92 V HN 0.361 nan 8.190 nan 0.000 0.447 93 P HA -0.137 nan 4.420 nan 0.000 0.217 93 P C 1.892 179.192 177.300 0.001 0.000 1.150 93 P CA 1.074 64.185 63.100 0.019 0.000 0.832 93 P CB -0.049 31.668 31.700 0.028 0.000 0.787 94 L N -0.790 120.418 121.223 -0.025 0.000 2.017 94 L HA -0.143 4.198 4.340 0.002 0.000 0.208 94 L C 2.072 178.915 176.870 -0.046 0.000 1.073 94 L CA 1.839 56.610 54.840 -0.115 0.000 0.745 94 L CB -1.329 40.603 42.059 -0.212 0.000 0.894 94 L HN -0.127 nan 8.230 nan 0.000 0.432 95 L N -0.636 120.596 121.223 0.015 0.000 2.083 95 L HA -0.221 4.120 4.340 0.002 0.000 0.209 95 L C 2.586 179.490 176.870 0.057 0.000 1.083 95 L CA 1.456 56.329 54.840 0.056 0.000 0.752 95 L CB -0.723 41.370 42.059 0.055 0.000 0.899 95 L HN 0.297 nan 8.230 nan 0.000 0.433 96 K N 0.148 120.570 120.400 0.038 0.000 2.097 96 K HA -0.097 4.224 4.320 0.002 0.000 0.205 96 K C 2.118 178.765 176.600 0.079 0.000 1.050 96 K CA 1.004 57.318 56.287 0.043 0.000 0.938 96 K CB -0.100 32.417 32.500 0.029 0.000 0.718 96 K HN 0.275 nan 8.250 nan 0.000 0.442 97 L N 0.442 121.722 121.223 0.095 0.000 2.109 97 L HA -0.111 4.229 4.340 0.002 0.000 0.207 97 L C 2.539 179.530 176.870 0.203 0.000 1.086 97 L CA 0.835 55.784 54.840 0.182 0.000 0.760 97 L CB -0.474 41.642 42.059 0.095 0.000 0.910 97 L HN 0.177 nan 8.230 nan 0.000 0.437 98 A N -0.070 122.838 122.820 0.147 0.000 1.969 98 A HA -0.210 4.111 4.320 0.002 0.000 0.218 98 A C 2.432 180.138 177.584 0.204 0.000 1.169 98 A CA 1.513 53.685 52.037 0.226 0.000 0.635 98 A CB -0.444 18.704 19.000 0.248 0.000 0.810 98 A HN 0.354 nan 8.150 nan 0.000 0.445 99 R N -0.505 120.078 120.500 0.138 0.000 2.066 99 R HA -0.090 4.251 4.340 0.002 0.000 0.224 99 R C 1.209 177.519 176.300 0.016 0.000 1.122 99 R CA 1.441 57.589 56.100 0.081 0.000 0.974 99 R CB -0.245 30.093 30.300 0.064 0.000 0.871 99 R HN 0.354 nan 8.270 nan 0.000 0.435 100 D N -0.497 119.907 120.400 0.007 0.000 2.144 100 D HA -0.147 4.494 4.640 0.002 0.000 0.200 100 D C 1.461 177.626 176.300 -0.225 0.000 0.978 100 D CA 1.402 55.331 54.000 -0.117 0.000 0.833 100 D CB -0.095 40.611 40.800 -0.156 0.000 0.961 100 D HN 0.333 nan 8.370 nan 0.000 0.470 101 Y N 0.205 120.492 120.300 -0.021 0.000 2.353 101 Y HA 0.104 4.655 4.550 0.002 0.000 0.294 101 Y C 2.560 178.414 175.900 -0.077 0.000 1.135 101 Y CA 0.609 58.691 58.100 -0.031 0.000 1.176 101 Y CB 0.138 38.594 38.460 -0.006 0.000 1.124 101 Y HN -0.170 nan 8.280 nan 0.000 0.537 102 S N -1.303 114.426 115.700 0.049 0.000 2.478 102 S HA 0.167 4.638 4.470 0.002 0.000 0.222 102 S C 1.701 176.036 174.600 -0.442 0.000 1.008 102 S CA 0.770 58.835 58.200 -0.225 0.000 0.928 102 S CB -0.052 62.997 63.200 -0.251 0.000 0.781 102 S HN 0.681 nan 8.310 nan 0.000 0.518 103 G N 1.181 109.843 108.800 -0.231 0.000 2.143 103 G HA2 -0.260 3.701 3.960 0.002 0.000 0.249 103 G HA3 -0.260 3.701 3.960 0.002 0.000 0.249 103 G C -0.000 174.819 174.900 -0.135 0.000 0.981 103 G CA -0.356 44.635 45.100 -0.182 0.000 0.665 103 G HN 0.491 nan 8.290 nan 0.000 0.528 104 F N 1.519 121.502 119.950 0.056 0.000 2.467 104 F HA 0.400 4.927 4.527 0.001 0.000 0.362 104 F C 1.365 177.198 175.800 0.056 0.000 1.090 104 F CA -0.040 57.996 58.000 0.060 0.000 1.202 104 F CB 1.023 40.069 39.000 0.076 0.000 1.113 104 F HN 0.191 nan 8.300 nan 0.000 0.541 105 D N -0.481 120.067 120.400 0.246 0.000 2.469 105 D HA 0.062 4.703 4.640 0.002 0.000 0.213 105 D C 0.053 176.439 176.300 0.142 0.000 1.135 105 D CA 0.090 54.182 54.000 0.154 0.000 0.834 105 D CB 0.076 40.935 40.800 0.098 0.000 1.009 105 D HN 0.311 nan 8.370 nan 0.000 0.507 106 S N -0.344 115.448 115.700 0.154 0.000 2.599 106 S HA 0.703 5.174 4.470 0.002 0.000 0.287 106 S C -0.621 174.035 174.600 0.093 0.000 1.105 106 S CA -0.974 57.295 58.200 0.114 0.000 0.899 106 S CB 1.748 64.989 63.200 0.069 0.000 1.100 106 S HN 0.095 nan 8.310 nan 0.000 0.482 107 I N 1.981 122.613 120.570 0.104 0.000 2.377 107 I HA 0.358 4.529 4.170 0.002 0.000 0.293 107 I C 1.329 177.435 176.117 -0.017 0.000 0.987 107 I CA -0.570 60.793 61.300 0.105 0.000 1.185 107 I CB 1.898 40.029 38.000 0.218 0.000 1.341 107 I HN 0.902 nan 8.210 nan 0.000 0.455 108 Q N 4.397 124.179 119.800 -0.029 0.000 2.204 108 Q HA 0.031 4.372 4.340 0.002 0.000 0.198 108 Q C -0.020 176.004 176.000 0.040 0.000 0.946 108 Q CA 0.724 56.467 55.803 -0.100 0.000 0.859 108 Q CB 0.571 29.293 28.738 -0.028 0.000 0.946 108 Q HN 0.814 nan 8.270 nan 0.000 0.474 109 S N -1.209 114.595 115.700 0.173 0.000 2.543 109 S HA 0.535 5.006 4.470 0.002 0.000 0.274 109 S C -1.360 173.282 174.600 0.071 0.000 1.149 109 S CA -0.988 57.330 58.200 0.197 0.000 0.866 109 S CB 1.146 64.484 63.200 0.229 0.000 1.111 109 S HN 0.279 nan 8.310 nan 0.000 0.457 110 F N 1.968 121.685 119.950 -0.388 0.000 2.581 110 F HA 0.828 5.356 4.527 0.002 0.000 0.311 110 F C -2.341 173.092 175.800 -0.612 0.000 1.113 110 F CA -0.919 56.883 58.000 -0.330 0.000 0.935 110 F CB 1.309 40.144 39.000 -0.274 0.000 1.232 110 F HN 0.681 nan 8.300 nan 0.000 0.445 111 F N 6.154 125.772 119.950 -0.553 0.000 2.561 111 F HA 0.404 4.932 4.527 0.001 0.000 0.313 111 F C -1.599 173.936 175.800 -0.442 0.000 1.126 111 F CA -0.989 56.809 58.000 -0.337 0.000 0.918 111 F CB 1.745 40.603 39.000 -0.237 0.000 1.199 111 F HN 0.444 nan 8.300 nan 0.000 0.444 112 Y N 3.025 123.283 120.300 -0.069 0.000 2.338 112 Y HA 0.703 5.254 4.550 0.001 0.000 0.333 112 Y C -0.746 175.171 175.900 0.028 0.000 0.968 112 Y CA -0.876 57.222 58.100 -0.005 0.000 1.123 112 Y CB 1.631 40.192 38.460 0.168 0.000 1.165 112 Y HN 0.642 nan 8.280 nan 0.000 0.452 113 S N 5.956 121.153 115.700 -0.839 0.000 2.607 113 S HA 0.966 5.437 4.470 0.002 0.000 0.273 113 S C -1.386 172.807 174.600 -0.680 0.000 1.148 113 S CA -1.132 56.589 58.200 -0.799 0.000 0.833 113 S CB 2.795 65.576 63.200 -0.698 0.000 1.130 113 S HN 1.043 nan 8.310 nan 0.000 0.470 114 R N 0.111 120.263 120.500 -0.580 0.000 2.728 114 R HA 0.479 4.820 4.340 0.002 0.000 0.259 114 R C -1.586 174.602 176.300 -0.186 0.000 1.057 114 R CA -0.997 54.933 56.100 -0.283 0.000 0.908 114 R CB 1.003 31.097 30.300 -0.343 0.000 1.259 114 R HN 0.749 nan 8.270 nan 0.000 0.472 115 K N 1.626 122.044 120.400 0.029 0.000 2.138 115 K HA 0.106 4.426 4.320 0.002 0.000 0.251 115 K C -0.374 176.113 176.600 -0.188 0.000 1.015 115 K CA -0.232 56.095 56.287 0.065 0.000 0.917 115 K CB 0.504 33.117 32.500 0.188 0.000 1.021 115 K HN 0.800 nan 8.250 nan 0.000 0.485 116 N N 0.482 119.089 118.700 -0.154 0.000 2.441 116 N HA 0.012 4.753 4.740 0.002 0.000 0.251 116 N C -0.827 174.629 175.510 -0.090 0.000 1.242 116 N CA -0.183 52.788 53.050 -0.132 0.000 0.898 116 N CB 0.305 38.763 38.487 -0.050 0.000 1.100 116 N HN 0.239 nan 8.380 nan 0.000 0.443 117 F N 0.538 120.518 119.950 0.050 0.000 2.382 117 F HA 0.197 4.725 4.527 0.002 0.000 0.331 117 F C 1.819 177.599 175.800 -0.033 0.000 1.121 117 F CA -0.939 57.050 58.000 -0.020 0.000 1.183 117 F CB 0.896 39.876 39.000 -0.034 0.000 1.207 117 F HN 0.456 nan 8.300 nan 0.000 0.555 118 M N 0.847 120.541 119.600 0.156 0.000 2.200 118 M HA -0.055 4.426 4.480 0.002 0.000 0.265 118 M C 0.142 176.430 176.300 -0.020 0.000 1.066 118 M CA 1.826 57.159 55.300 0.055 0.000 1.127 118 M CB -0.009 32.606 32.600 0.024 0.000 1.379 118 M HN 0.378 nan 8.290 nan 0.000 0.420 119 K N -0.658 119.672 120.400 -0.116 0.000 2.895 119 K HA 0.236 4.557 4.320 0.002 0.000 0.191 119 K C -2.257 174.162 176.600 -0.303 0.000 1.117 119 K CA -1.193 54.907 56.287 -0.313 0.000 0.988 119 K CB 1.338 33.426 32.500 -0.686 0.000 1.181 119 K HN -0.179 nan 8.250 nan 0.000 0.598 120 P HA -0.237 nan 4.420 nan 0.000 0.218 120 P C 1.287 178.588 177.300 0.002 0.000 1.146 120 P CA 1.290 64.433 63.100 0.072 0.000 0.813 120 P CB 0.244 32.052 31.700 0.180 0.000 0.778 121 S N -1.855 113.829 115.700 -0.027 0.000 2.442 121 S HA -0.206 4.265 4.470 0.002 0.000 0.236 121 S C 1.636 176.337 174.600 0.169 0.000 1.007 121 S CA 1.105 59.346 58.200 0.068 0.000 0.965 121 S CB -1.393 61.864 63.200 0.094 0.000 0.773 121 S HN 0.242 nan 8.310 nan 0.000 0.504 122 H N 1.458 120.481 119.070 -0.078 0.000 2.529 122 H HA 0.297 4.854 4.556 0.001 0.000 0.277 122 H C 0.886 176.137 175.328 -0.129 0.000 0.999 122 H CA 0.414 56.396 56.048 -0.109 0.000 1.256 122 H CB -0.414 29.258 29.762 -0.151 0.000 1.402 122 H HN 0.463 nan 8.280 nan 0.000 0.566 123 Q N 0.530 120.308 119.800 -0.035 0.000 2.394 123 Q HA 0.350 4.691 4.340 0.002 0.000 0.248 123 Q C 0.847 176.855 176.000 0.013 0.000 0.992 123 Q CA 0.073 55.832 55.803 -0.074 0.000 0.888 123 Q CB 1.137 29.811 28.738 -0.106 0.000 1.257 123 Q HN 0.393 nan 8.270 nan 0.000 0.462 124 G N 0.126 108.942 108.800 0.026 0.000 2.509 124 G HA2 0.326 4.286 3.960 0.002 0.000 0.328 124 G HA3 0.326 4.286 3.960 0.002 0.000 0.328 124 G C -1.298 173.651 174.900 0.082 0.000 1.194 124 G CA -0.617 44.519 45.100 0.060 0.000 0.967 124 G HN 0.545 nan 8.290 nan 0.000 0.488 125 Y N 1.597 121.875 120.300 -0.035 0.000 2.702 125 Y HA 0.260 4.811 4.550 0.001 0.000 0.336 125 Y C -1.329 174.464 175.900 -0.178 0.000 1.235 125 Y CA -0.985 57.060 58.100 -0.092 0.000 1.492 125 Y CB 1.322 39.742 38.460 -0.067 0.000 1.308 125 Y HN 0.277 nan 8.280 nan 0.000 0.589 126 P HA 0.084 nan 4.420 nan 0.000 0.254 126 P C -0.610 176.186 177.300 -0.839 0.000 1.620 126 P CA 0.529 62.791 63.100 -1.396 0.000 1.050 126 P CB 0.113 30.707 31.700 -1.843 0.000 1.539 127 H N -0.156 118.759 119.070 -0.258 0.000 2.488 127 H HA 0.308 4.865 4.556 0.002 0.000 0.294 127 H C 1.357 176.722 175.328 0.062 0.000 1.088 127 H CA -0.170 55.848 56.048 -0.050 0.000 1.086 127 H CB 0.351 30.126 29.762 0.023 0.000 1.569 127 H HN 0.181 nan 8.280 nan 0.000 0.548 128 R N 1.001 121.554 120.500 0.089 0.000 2.193 128 R HA -0.031 4.309 4.340 0.002 0.000 0.213 128 R C -0.139 176.236 176.300 0.123 0.000 1.055 128 R CA 0.774 56.940 56.100 0.110 0.000 0.995 128 R CB 0.212 30.563 30.300 0.084 0.000 0.893 128 R HN 0.476 nan 8.270 nan 0.000 0.459 129 N N -3.524 115.231 118.700 0.092 0.000 3.127 129 N HA -0.051 4.690 4.740 0.002 0.000 0.239 129 N C -0.333 175.183 175.510 0.010 0.000 1.407 129 N CA -0.708 52.379 53.050 0.061 0.000 0.891 129 N CB -0.092 38.417 38.487 0.036 0.000 1.447 129 N HN -0.261 nan 8.380 nan 0.000 0.507 130 F N 0.455 120.221 119.950 -0.306 0.000 2.171 130 F HA -0.019 4.509 4.527 0.001 0.000 0.300 130 F C 2.333 178.000 175.800 -0.221 0.000 1.090 130 F CA 1.649 59.400 58.000 -0.414 0.000 1.293 130 F CB -0.122 38.266 39.000 -1.020 0.000 1.013 130 F HN 0.767 nan 8.300 nan 0.000 0.486 131 Q N 0.779 120.446 119.800 -0.222 0.000 2.124 131 Q HA -0.233 4.108 4.340 0.002 0.000 0.202 131 Q C 2.230 178.098 176.000 -0.221 0.000 0.977 131 Q CA 2.143 57.804 55.803 -0.235 0.000 0.850 131 Q CB -0.479 28.197 28.738 -0.103 0.000 0.901 131 Q HN 0.623 nan 8.270 nan 0.000 0.429 132 E N -0.259 119.846 120.200 -0.158 0.000 2.072 132 E HA -0.210 4.141 4.350 0.002 0.000 0.191 132 E C 1.641 178.102 176.600 -0.233 0.000 0.985 132 E CA 1.247 57.566 56.400 -0.134 0.000 0.801 132 E CB 0.002 29.651 29.700 -0.085 0.000 0.750 132 E HN 0.510 nan 8.360 nan 0.000 0.452 133 E N 0.291 120.313 120.200 -0.297 0.000 2.110 133 E HA -0.180 4.171 4.350 0.002 0.000 0.193 133 E C 2.176 178.534 176.600 -0.403 0.000 0.988 133 E CA 1.097 57.276 56.400 -0.370 0.000 0.804 133 E CB -0.066 29.530 29.700 -0.173 0.000 0.745 133 E HN 0.387 nan 8.360 nan 0.000 0.458 134 I N 1.118 121.390 120.570 -0.497 0.000 2.179 134 I HA -0.231 3.940 4.170 0.002 0.000 0.242 134 I C 2.504 178.488 176.117 -0.221 0.000 1.088 134 I CA 0.933 61.995 61.300 -0.396 0.000 1.357 134 I CB -0.124 37.624 38.000 -0.420 0.000 1.051 134 I HN 0.039 nan 8.210 nan 0.000 0.409 135 E N 0.462 120.556 120.200 -0.176 0.000 2.150 135 E HA -0.223 4.127 4.350 0.002 0.000 0.193 135 E C 1.978 178.510 176.600 -0.114 0.000 0.985 135 E CA 1.173 57.507 56.400 -0.111 0.000 0.814 135 E CB -0.273 29.385 29.700 -0.069 0.000 0.752 135 E HN 0.427 nan 8.360 nan 0.000 0.466 136 F N 0.900 120.681 119.950 -0.282 0.000 2.102 136 F HA -0.169 4.359 4.527 0.002 0.000 0.298 136 F C 2.147 177.754 175.800 -0.321 0.000 1.105 136 F CA 1.202 59.020 58.000 -0.303 0.000 1.239 136 F CB -0.180 38.554 39.000 -0.444 0.000 0.991 136 F HN -0.049 nan 8.300 nan 0.000 0.474 137 L N 0.155 121.247 121.223 -0.220 0.000 2.093 137 L HA -0.222 4.119 4.340 0.002 0.000 0.208 137 L C 2.028 178.750 176.870 -0.247 0.000 1.085 137 L CA 0.976 55.606 54.840 -0.351 0.000 0.755 137 L CB -0.805 40.768 42.059 -0.810 0.000 0.904 137 L HN 0.130 nan 8.230 nan 0.000 0.435 138 N N 0.259 118.867 118.700 -0.154 0.000 2.364 138 N HA -0.124 4.617 4.740 0.002 0.000 0.183 138 N C 1.716 177.135 175.510 -0.152 0.000 1.022 138 N CA 1.259 54.277 53.050 -0.054 0.000 0.883 138 N CB -0.127 38.341 38.487 -0.032 0.000 0.965 138 N HN 0.312 nan 8.380 nan 0.000 0.438 139 A N -0.155 122.505 122.820 -0.266 0.000 2.119 139 A HA 0.108 4.429 4.320 0.002 0.000 0.216 139 A C 2.044 179.401 177.584 -0.379 0.000 1.152 139 A CA 0.503 52.356 52.037 -0.307 0.000 0.708 139 A CB -0.113 18.660 19.000 -0.378 0.000 0.805 139 A HN 0.207 nan 8.150 nan 0.000 0.460 140 I N -2.730 117.546 120.570 -0.491 0.000 3.172 140 I HA 0.189 4.360 4.170 0.002 0.000 0.278 140 I C -0.220 175.427 176.117 -0.783 0.000 1.174 140 I CA 0.324 61.200 61.300 -0.707 0.000 1.445 140 I CB 0.266 37.681 38.000 -0.975 0.000 1.175 140 I HN 0.154 nan 8.210 nan 0.000 0.447 141 F N 1.748 121.583 119.950 -0.192 0.000 2.520 141 F HA 0.372 4.900 4.527 0.001 0.000 0.322 141 F C -1.716 174.023 175.800 -0.101 0.000 1.103 141 F CA -1.784 56.128 58.000 -0.146 0.000 0.926 141 F CB 1.368 40.266 39.000 -0.170 0.000 1.154 141 F HN -0.244 nan 8.300 nan 0.000 0.453 142 P HA -0.010 nan 4.420 nan 0.000 0.252 142 P C -0.188 177.102 177.300 -0.018 0.000 1.218 142 P CA 0.662 63.771 63.100 0.016 0.000 0.807 142 P CB 0.311 32.013 31.700 0.003 0.000 1.072 143 N N 0.191 118.863 118.700 -0.047 0.000 2.535 143 N HA 0.161 4.902 4.740 0.002 0.000 0.294 143 N C 0.395 175.766 175.510 -0.233 0.000 1.408 143 N CA -0.454 52.503 53.050 -0.155 0.000 0.927 143 N CB -0.199 38.146 38.487 -0.236 0.000 1.276 143 N HN -0.154 nan 8.380 nan 0.000 0.505 144 G N -0.287 108.413 108.800 -0.167 0.000 2.467 144 G HA2 0.560 4.521 3.960 0.002 0.000 0.257 144 G HA3 0.560 4.521 3.960 0.002 0.000 0.257 144 G C -0.795 173.781 174.900 -0.541 0.000 1.227 144 G CA -0.490 44.363 45.100 -0.412 0.000 0.835 144 G HN 0.482 nan 8.290 nan 0.000 0.556 145 A N 0.684 123.057 122.820 -0.745 0.000 2.411 145 A HA 0.773 5.094 4.320 0.002 0.000 0.285 145 A C 0.055 177.266 177.584 -0.622 0.000 1.129 145 A CA -0.080 51.618 52.037 -0.565 0.000 0.736 145 A CB 1.069 19.881 19.000 -0.314 0.000 1.186 145 A HN 1.691 nan 8.150 nan 0.000 0.445 146 A N 2.141 124.591 122.820 -0.617 0.000 2.305 146 A HA 0.856 5.177 4.320 0.002 0.000 0.322 146 A C -1.067 176.225 177.584 -0.487 0.000 1.187 146 A CA -0.246 51.636 52.037 -0.258 0.000 0.825 146 A CB 0.401 19.392 19.000 -0.015 0.000 1.164 146 A HN 0.812 nan 8.150 nan 0.000 0.498 147 Y N -0.481 119.882 120.300 0.104 0.000 2.581 147 Y HA 0.592 5.143 4.550 0.001 0.000 0.345 147 Y C -0.117 175.772 175.900 -0.019 0.000 1.036 147 Y CA -0.890 57.224 58.100 0.023 0.000 1.042 147 Y CB 2.134 40.578 38.460 -0.026 0.000 1.289 147 Y HN 0.795 nan 8.280 nan 0.000 0.471 148 C N 4.419 123.786 119.300 0.111 0.000 2.383 148 C HA 0.719 5.180 4.460 0.002 0.000 0.330 148 C C -1.135 173.760 174.990 -0.159 0.000 1.168 148 C CA -0.731 58.224 59.018 -0.105 0.000 1.374 148 C CB -0.904 26.830 27.740 -0.009 0.000 2.014 148 C HN 0.783 nan 8.230 nan 0.000 0.439 149 M N 5.846 125.265 119.600 -0.301 0.000 2.205 149 M HA 0.614 5.095 4.480 0.002 0.000 0.344 149 M C 0.657 176.417 176.300 -0.901 0.000 1.085 149 M CA 0.576 55.638 55.300 -0.396 0.000 1.001 149 M CB 1.440 33.909 32.600 -0.218 0.000 1.626 149 M HN 1.157 nan 8.290 nan 0.000 0.442 150 G N 2.187 110.600 108.800 -0.644 0.000 2.566 150 G HA2 -0.143 3.818 3.960 0.002 0.000 0.599 150 G HA3 -0.143 3.818 3.960 0.002 0.000 0.599 150 G C -1.069 173.687 174.900 -0.239 0.000 1.292 150 G CA -0.995 43.783 45.100 -0.538 0.000 0.922 150 G HN 0.767 nan 8.290 nan 0.000 0.514 151 R N 0.405 120.842 120.500 -0.106 0.000 2.288 151 R HA 0.403 4.744 4.340 0.002 0.000 0.330 151 R C 2.118 178.366 176.300 -0.086 0.000 1.069 151 R CA -0.096 55.968 56.100 -0.059 0.000 0.941 151 R CB -0.027 30.271 30.300 -0.003 0.000 0.998 151 R HN 0.557 nan 8.270 nan 0.000 0.452 152 M N 2.541 122.098 119.600 -0.072 0.000 2.080 152 M HA -0.230 4.250 4.480 0.002 0.000 0.260 152 M C 1.365 177.662 176.300 -0.004 0.000 1.068 152 M CA 1.800 57.071 55.300 -0.047 0.000 1.109 152 M CB -0.307 32.298 32.600 0.010 0.000 1.342 152 M HN 0.572 nan 8.290 nan 0.000 0.405 153 N N -0.464 118.241 118.700 0.010 0.000 2.421 153 N HA 0.035 4.776 4.740 0.002 0.000 0.201 153 N C 0.176 175.701 175.510 0.025 0.000 1.198 153 N CA 0.215 53.280 53.050 0.026 0.000 0.838 153 N CB 0.338 38.842 38.487 0.028 0.000 1.011 153 N HN 0.175 nan 8.380 nan 0.000 0.463 154 S N -0.576 115.132 115.700 0.013 0.000 3.888 154 S HA 0.191 4.662 4.470 0.002 0.000 0.307 154 S C -1.691 172.921 174.600 0.021 0.000 1.122 154 S CA -0.709 57.506 58.200 0.026 0.000 1.197 154 S CB 0.188 63.406 63.200 0.030 0.000 1.533 154 S HN 0.118 nan 8.310 nan 0.000 0.696 155 D N 2.071 122.502 120.400 0.051 0.000 2.339 155 D HA 0.413 5.053 4.640 0.002 0.000 0.256 155 D C -0.036 176.305 176.300 0.070 0.000 1.214 155 D CA 0.362 54.415 54.000 0.089 0.000 0.877 155 D CB 0.169 41.053 40.800 0.140 0.000 1.111 155 D HN 0.674 nan 8.370 nan 0.000 0.478 156 C N 1.537 120.800 119.300 -0.062 0.000 3.291 156 C HA 0.725 5.186 4.460 0.002 0.000 0.316 156 C C -1.502 173.293 174.990 -0.325 0.000 1.391 156 C CA -1.146 57.662 59.018 -0.350 0.000 1.394 156 C CB 1.182 28.616 27.740 -0.511 0.000 1.744 156 C HN 0.734 nan 8.230 nan 0.000 0.461 157 W N 1.474 122.311 121.300 -0.771 0.000 2.619 157 W HA 0.677 5.338 4.660 0.001 0.000 0.327 157 W C -1.669 174.454 176.519 -0.661 0.000 1.027 157 W CA -0.990 56.027 57.345 -0.546 0.000 1.233 157 W CB 0.957 30.265 29.460 -0.253 0.000 1.370 157 W HN 0.790 nan 8.180 nan 0.000 0.453 158 Y N 6.359 126.177 120.300 -0.804 0.000 2.308 158 Y HA 0.572 5.122 4.550 0.001 0.000 0.329 158 Y C -0.176 175.001 175.900 -1.206 0.000 1.111 158 Y CA -1.009 56.406 58.100 -1.143 0.000 1.179 158 Y CB 1.468 38.973 38.460 -1.592 0.000 1.201 158 Y HN 0.261 nan 8.280 nan 0.000 0.483 159 L N 4.690 125.536 121.223 -0.629 0.000 2.436 159 L HA 0.472 4.813 4.340 0.002 0.000 0.268 159 L C -2.151 174.861 176.870 0.237 0.000 0.974 159 L CA -0.938 53.652 54.840 -0.416 0.000 0.826 159 L CB 1.424 43.061 42.059 -0.703 0.000 1.291 159 L HN 0.611 nan 8.230 nan 0.000 0.406 160 Y N 3.734 124.176 120.300 0.238 0.000 2.331 160 Y HA 0.707 5.258 4.550 0.002 0.000 0.334 160 Y C -0.413 175.671 175.900 0.308 0.000 0.960 160 Y CA -0.082 58.230 58.100 0.354 0.000 1.130 160 Y CB 1.782 40.518 38.460 0.459 0.000 1.164 160 Y HN 0.772 nan 8.280 nan 0.000 0.458 161 T N 5.407 120.003 114.554 0.069 0.000 2.831 161 T HA 0.602 4.952 4.350 0.002 0.000 0.287 161 T C -1.499 173.136 174.700 -0.108 0.000 1.070 161 T CA -0.689 61.482 62.100 0.118 0.000 1.010 161 T CB 0.914 69.919 68.868 0.228 0.000 1.264 161 T HN 0.579 nan 8.240 nan 0.000 0.532 162 L N 2.229 123.389 121.223 -0.104 0.000 2.317 162 L HA 0.506 4.847 4.340 0.002 0.000 0.281 162 L C -0.712 175.944 176.870 -0.358 0.000 1.024 162 L CA -0.891 53.722 54.840 -0.378 0.000 0.810 162 L CB 1.615 43.301 42.059 -0.622 0.000 1.240 162 L HN 0.625 nan 8.230 nan 0.000 0.427 163 D N 2.271 122.398 120.400 -0.455 0.000 2.373 163 D HA 0.401 5.041 4.640 0.002 0.000 0.227 163 D C -0.815 175.248 176.300 -0.396 0.000 1.091 163 D CA -0.028 53.802 54.000 -0.283 0.000 0.840 163 D CB 0.579 41.272 40.800 -0.178 0.000 1.060 163 D HN 0.024 nan 8.370 nan 0.000 0.502 174 D N 0.138 120.643 120.400 0.175 0.000 2.478 174 D HA 0.339 4.980 4.640 0.002 0.000 0.269 174 D C 0.043 176.367 176.300 0.040 0.000 1.232 174 D CA -0.590 53.455 54.000 0.075 0.000 1.059 174 D CB 0.427 41.263 40.800 0.060 0.000 1.104 174 D HN 0.341 nan 8.370 nan 0.000 0.566 175 Q N -0.887 118.872 119.800 -0.068 0.000 2.417 175 Q HA 0.388 4.729 4.340 0.002 0.000 0.241 175 Q C -0.678 175.291 176.000 -0.051 0.000 1.008 175 Q CA -0.106 55.612 55.803 -0.141 0.000 0.901 175 Q CB 0.293 28.958 28.738 -0.121 0.000 1.259 175 Q HN 0.511 nan 8.270 nan 0.000 0.489 176 T N 1.737 116.249 114.554 -0.071 0.000 3.032 176 T HA 0.472 4.823 4.350 0.002 0.000 0.312 176 T C -1.221 173.350 174.700 -0.214 0.000 1.078 176 T CA -0.659 61.379 62.100 -0.104 0.000 1.028 176 T CB 1.158 70.025 68.868 -0.001 0.000 1.091 176 T HN 0.565 nan 8.240 nan 0.000 0.457 177 L N 3.069 124.117 121.223 -0.293 0.000 2.346 177 L HA 0.672 5.013 4.340 0.002 0.000 0.276 177 L C -0.919 175.857 176.870 -0.157 0.000 1.006 177 L CA -0.116 54.530 54.840 -0.323 0.000 0.817 177 L CB 1.717 43.472 42.059 -0.507 0.000 1.272 177 L HN 0.633 nan 8.230 nan 0.000 0.421 178 Q N 5.320 125.038 119.800 -0.136 0.000 2.375 178 Q HA 0.640 4.981 4.340 0.002 0.000 0.271 178 Q C -1.487 174.494 176.000 -0.032 0.000 1.074 178 Q CA -0.603 55.168 55.803 -0.053 0.000 0.808 178 Q CB 2.997 31.678 28.738 -0.095 0.000 1.327 178 Q HN 0.618 nan 8.270 nan 0.000 0.441 179 I N 3.407 124.012 120.570 0.058 0.000 2.468 179 I HA 0.334 4.505 4.170 0.002 0.000 0.284 179 I C -1.047 175.046 176.117 -0.040 0.000 1.038 179 I CA -0.472 60.826 61.300 -0.003 0.000 1.083 179 I CB 1.278 39.225 38.000 -0.087 0.000 1.223 179 I HN 0.333 nan 8.210 nan 0.000 0.443 180 L N 6.875 128.078 121.223 -0.034 0.000 2.294 180 L HA 0.620 4.961 4.340 0.002 0.000 0.283 180 L C -0.492 176.308 176.870 -0.116 0.000 1.015 180 L CA -0.406 54.364 54.840 -0.115 0.000 0.831 180 L CB 1.234 43.340 42.059 0.078 0.000 1.217 180 L HN 0.540 nan 8.230 nan 0.000 0.420 181 M N 2.811 122.208 119.600 -0.339 0.000 2.508 181 M HA 0.624 5.105 4.480 0.002 0.000 0.327 181 M C -0.115 176.083 176.300 -0.170 0.000 1.160 181 M CA -0.301 54.894 55.300 -0.175 0.000 0.980 181 M CB 2.370 34.832 32.600 -0.231 0.000 1.693 181 M HN 0.665 nan 8.290 nan 0.000 0.452 182 S N -0.306 115.429 115.700 0.059 0.000 2.685 182 S HA 0.575 5.046 4.470 0.002 0.000 0.282 182 S C -0.667 174.022 174.600 0.149 0.000 1.159 182 S CA -1.025 57.262 58.200 0.145 0.000 0.833 182 S CB 1.531 64.880 63.200 0.249 0.000 1.151 182 S HN 0.835 nan 8.310 nan 0.000 0.485 183 E N 0.017 120.307 120.200 0.150 0.000 2.252 183 E HA -0.186 4.165 4.350 0.002 0.000 0.218 183 E C -0.861 175.815 176.600 0.126 0.000 1.253 183 E CA 0.264 56.743 56.400 0.132 0.000 0.705 183 E CB -1.773 28.008 29.700 0.134 0.000 1.172 183 E HN 0.474 nan 8.360 nan 0.000 0.369 184 L N 0.470 121.763 121.223 0.115 0.000 2.466 184 L HA 0.174 4.515 4.340 0.002 0.000 0.257 184 L C 1.035 177.975 176.870 0.117 0.000 1.189 184 L CA -0.179 54.734 54.840 0.122 0.000 0.813 184 L CB 0.316 42.446 42.059 0.118 0.000 1.118 184 L HN 0.050 nan 8.230 nan 0.000 0.471 185 D N 1.609 122.082 120.400 0.121 0.000 2.434 185 D HA 0.008 4.649 4.640 0.002 0.000 0.252 185 D C -1.724 174.638 176.300 0.104 0.000 1.185 185 D CA -1.301 52.757 54.000 0.097 0.000 0.886 185 D CB 1.352 42.205 40.800 0.087 0.000 1.148 185 D HN 0.219 nan 8.370 nan 0.000 0.483 186 P HA -0.130 nan 4.420 nan 0.000 0.216 186 P C 0.877 178.218 177.300 0.068 0.000 1.150 186 P CA 1.603 64.747 63.100 0.074 0.000 0.837 186 P CB 0.186 31.909 31.700 0.037 0.000 0.786 187 A N -0.876 121.972 122.820 0.047 0.000 1.969 187 A HA -0.122 4.199 4.320 0.002 0.000 0.218 187 A C 2.259 179.869 177.584 0.043 0.000 1.169 187 A CA 1.574 53.626 52.037 0.025 0.000 0.635 187 A CB -1.525 17.480 19.000 0.009 0.000 0.810 187 A HN 0.048 nan 8.150 nan 0.000 0.445 188 V N -0.234 119.734 119.914 0.090 0.000 2.407 188 V HA -0.192 3.928 4.120 0.002 0.000 0.245 188 V C 2.530 178.781 176.094 0.262 0.000 1.041 188 V CA 1.617 63.999 62.300 0.137 0.000 1.040 188 V CB -0.580 31.348 31.823 0.176 0.000 0.671 188 V HN 0.478 nan 8.190 nan 0.000 0.455 189 M N -0.092 119.689 119.600 0.303 0.000 2.358 189 M HA -0.150 4.331 4.480 0.002 0.000 0.264 189 M C 1.888 178.456 176.300 0.447 0.000 1.064 189 M CA 1.421 56.989 55.300 0.446 0.000 1.093 189 M CB -1.310 31.486 32.600 0.328 0.000 1.401 189 M HN 0.411 nan 8.290 nan 0.000 0.440 190 D N 0.417 120.951 120.400 0.223 0.000 2.178 190 D HA -0.174 4.467 4.640 0.002 0.000 0.201 190 D C 1.860 178.210 176.300 0.083 0.000 0.980 190 D CA 1.108 55.181 54.000 0.121 0.000 0.842 190 D CB 0.133 40.913 40.800 -0.032 0.000 0.948 190 D HN 0.450 nan 8.370 nan 0.000 0.472 191 Q N -1.139 118.573 119.800 -0.146 0.000 2.364 191 Q HA -0.101 4.240 4.340 0.002 0.000 0.209 191 Q C 0.588 176.210 176.000 -0.630 0.000 0.977 191 Q CA 0.676 56.183 55.803 -0.492 0.000 0.885 191 Q CB -0.044 28.158 28.738 -0.893 0.000 0.941 191 Q HN 0.438 nan 8.270 nan 0.000 0.464 192 F N -0.958 119.086 119.950 0.156 0.000 2.730 192 F HA 0.228 4.756 4.527 0.002 0.000 0.295 192 F C -0.393 175.455 175.800 0.080 0.000 1.143 192 F CA -0.548 57.518 58.000 0.110 0.000 1.367 192 F CB 0.268 39.314 39.000 0.077 0.000 0.970 192 F HN -0.095 nan 8.300 nan 0.000 0.514 193 Y N 0.351 120.726 120.300 0.125 0.000 2.377 193 Y HA 0.447 4.997 4.550 0.001 0.000 0.339 193 Y C 0.490 176.436 175.900 0.076 0.000 1.011 193 Y CA -1.568 56.600 58.100 0.113 0.000 1.093 193 Y CB 1.133 39.636 38.460 0.071 0.000 1.201 193 Y HN -0.069 nan 8.280 nan 0.000 0.455 194 M N 4.345 124.068 119.600 0.206 0.000 2.260 194 M HA 0.095 4.576 4.480 0.002 0.000 0.348 194 M C -0.608 175.761 176.300 0.114 0.000 1.342 194 M CA 1.085 56.466 55.300 0.134 0.000 1.040 194 M CB 0.176 32.841 32.600 0.108 0.000 1.810 194 M HN 0.546 nan 8.290 nan 0.000 0.453 195 K N 1.917 122.360 120.400 0.072 0.000 2.426 195 K HA 0.334 4.655 4.320 0.002 0.000 0.251 195 K C -1.303 175.314 176.600 0.030 0.000 0.941 195 K CA -1.037 55.278 56.287 0.045 0.000 0.808 195 K CB 1.829 34.345 32.500 0.026 0.000 1.265 195 K HN 0.539 nan 8.250 nan 0.000 0.432 196 D N 0.811 121.224 120.400 0.022 0.000 2.458 196 D HA 0.044 4.684 4.640 0.002 0.000 0.243 196 D C 1.116 177.421 176.300 0.009 0.000 1.146 196 D CA 1.385 55.394 54.000 0.016 0.000 0.877 196 D CB 1.024 41.832 40.800 0.012 0.000 1.176 196 D HN 0.854 nan 8.370 nan 0.000 0.461 197 G N 1.541 110.346 108.800 0.008 0.000 2.155 197 G HA2 -0.252 3.709 3.960 0.002 0.000 0.257 197 G HA3 -0.252 3.709 3.960 0.002 0.000 0.257 197 G C 0.153 175.054 174.900 0.003 0.000 0.983 197 G CA 0.184 45.287 45.100 0.004 0.000 0.676 197 G HN 0.472 nan 8.290 nan 0.000 0.528 198 V N 1.726 121.644 119.914 0.006 0.000 2.407 198 V HA 0.670 4.791 4.120 0.002 0.000 0.291 198 V C 0.756 176.859 176.094 0.014 0.000 1.018 198 V CA -0.139 62.164 62.300 0.004 0.000 0.842 198 V CB 1.349 33.170 31.823 -0.002 0.000 0.996 198 V HN 0.700 nan 8.190 nan 0.000 0.426 199 T N 1.983 116.546 114.554 0.015 0.000 2.847 199 T HA 0.600 4.951 4.350 0.002 0.000 0.279 199 T C 1.390 176.119 174.700 0.048 0.000 0.984 199 T CA 0.129 62.243 62.100 0.022 0.000 0.988 199 T CB 1.847 70.724 68.868 0.014 0.000 1.040 199 T HN 0.718 nan 8.240 nan 0.000 0.528 200 A N 0.614 123.469 122.820 0.060 0.000 1.933 200 A HA -0.039 4.282 4.320 0.002 0.000 0.218 200 A C 2.335 180.008 177.584 0.148 0.000 1.175 200 A CA 1.789 53.907 52.037 0.135 0.000 0.628 200 A CB -0.907 18.131 19.000 0.064 0.000 0.814 200 A HN 0.966 nan 8.150 nan 0.000 0.444 201 K N -0.454 119.992 120.400 0.077 0.000 2.097 201 K HA -0.196 4.125 4.320 0.002 0.000 0.206 201 K C 1.244 177.882 176.600 0.062 0.000 1.049 201 K CA 1.656 57.983 56.287 0.067 0.000 0.933 201 K CB -0.176 32.345 32.500 0.036 0.000 0.717 201 K HN 0.385 nan 8.250 nan 0.000 0.442 202 D N 0.191 120.616 120.400 0.042 0.000 2.117 202 D HA -0.138 4.503 4.640 0.002 0.000 0.197 202 D C 1.948 178.251 176.300 0.005 0.000 0.987 202 D CA 1.047 55.058 54.000 0.017 0.000 0.829 202 D CB -0.206 40.595 40.800 0.003 0.000 0.961 202 D HN 0.030 nan 8.370 nan 0.000 0.460 203 V N 0.999 120.922 119.914 0.015 0.000 2.343 203 V HA -0.214 3.906 4.120 0.002 0.000 0.247 203 V C 2.474 178.554 176.094 -0.022 0.000 1.051 203 V CA 1.856 64.124 62.300 -0.053 0.000 1.036 203 V CB -0.842 30.948 31.823 -0.055 0.000 0.654 203 V HN 0.216 nan 8.190 nan 0.000 0.451 204 T N -0.339 114.277 114.554 0.104 0.000 2.720 204 T HA -0.242 4.109 4.350 0.002 0.000 0.268 204 T C 2.022 176.775 174.700 0.088 0.000 1.037 204 T CA 1.905 64.097 62.100 0.152 0.000 1.144 204 T CB -0.219 68.789 68.868 0.234 0.000 0.864 204 T HN 0.433 nan 8.240 nan 0.000 0.444 205 R N 1.028 121.563 120.500 0.057 0.000 2.055 205 R HA -0.054 4.287 4.340 0.002 0.000 0.228 205 R C 2.299 178.597 176.300 -0.004 0.000 1.143 205 R CA 1.534 57.654 56.100 0.033 0.000 0.945 205 R CB -0.110 30.206 30.300 0.026 0.000 0.841 205 R HN 0.441 nan 8.270 nan 0.000 0.429 206 E N 0.323 120.505 120.200 -0.030 0.000 2.153 206 E HA -0.142 4.208 4.350 0.002 0.000 0.194 206 E C 1.876 178.422 176.600 -0.090 0.000 0.988 206 E CA 1.557 57.920 56.400 -0.061 0.000 0.811 206 E CB 0.015 29.670 29.700 -0.076 0.000 0.746 206 E HN 0.470 nan 8.360 nan 0.000 0.466 207 S N -0.736 114.900 115.700 -0.107 0.000 2.489 207 S HA 0.067 4.537 4.470 0.002 0.000 0.228 207 S C 1.710 176.238 174.600 -0.120 0.000 0.995 207 S CA 0.560 58.683 58.200 -0.129 0.000 0.934 207 S CB 0.322 63.464 63.200 -0.097 0.000 0.771 207 S HN 0.395 nan 8.310 nan 0.000 0.522 208 G N 0.918 109.674 108.800 -0.073 0.000 2.176 208 G HA2 -0.222 3.739 3.960 0.002 0.000 0.232 208 G HA3 -0.222 3.739 3.960 0.002 0.000 0.232 208 G C 0.581 175.462 174.900 -0.033 0.000 0.986 208 G CA 0.237 45.294 45.100 -0.071 0.000 0.643 208 G HN 0.518 nan 8.290 nan 0.000 0.522 209 I N 0.121 120.705 120.570 0.023 0.000 2.252 209 I HA -0.123 4.048 4.170 0.002 0.000 0.245 209 I C 2.796 179.106 176.117 0.322 0.000 1.102 209 I CA 1.665 63.070 61.300 0.175 0.000 1.385 209 I CB -0.298 37.847 38.000 0.240 0.000 1.064 209 I HN 0.320 nan 8.210 nan 0.000 0.414 210 R N 1.109 121.755 120.500 0.242 0.000 2.103 210 R HA -0.225 4.116 4.340 0.002 0.000 0.242 210 R C 1.041 177.501 176.300 0.266 0.000 1.142 210 R CA 2.112 58.378 56.100 0.277 0.000 0.960 210 R CB -0.171 30.225 30.300 0.160 0.000 0.858 210 R HN 0.346 nan 8.270 nan 0.000 0.439 211 D N 0.287 120.766 120.400 0.132 0.000 2.328 211 D HA 0.002 4.643 4.640 0.002 0.000 0.226 211 D C 1.639 177.919 176.300 -0.034 0.000 1.066 211 D CA 0.109 54.139 54.000 0.049 0.000 0.861 211 D CB 0.180 40.985 40.800 0.009 0.000 0.912 211 D HN 0.304 nan 8.370 nan 0.000 0.521 212 L N -0.101 121.095 121.223 -0.044 0.000 2.042 212 L HA -0.045 4.295 4.340 0.002 0.000 0.210 212 L C 0.973 177.619 176.870 -0.373 0.000 1.076 212 L CA 1.135 55.855 54.840 -0.200 0.000 0.749 212 L CB 0.044 42.015 42.059 -0.146 0.000 0.893 212 L HN -0.029 nan 8.230 nan 0.000 0.432 213 I N -0.333 119.890 120.570 -0.578 0.000 2.641 213 I HA 0.249 4.420 4.170 0.002 0.000 0.275 213 I C -2.398 173.596 176.117 -0.205 0.000 1.129 213 I CA -1.777 59.178 61.300 -0.575 0.000 1.094 213 I CB 1.420 38.695 38.000 -1.208 0.000 1.232 213 I HN -0.195 nan 8.210 nan 0.000 0.503 214 P HA 0.118 nan 4.420 nan 0.000 0.267 214 P C 0.848 178.174 177.300 0.043 0.000 1.200 214 P CA 0.604 63.710 63.100 0.011 0.000 0.772 214 P CB 0.633 32.322 31.700 -0.018 0.000 0.855 215 G N 0.486 109.335 108.800 0.081 0.000 2.149 215 G HA2 -0.174 3.787 3.960 0.002 0.000 0.235 215 G HA3 -0.174 3.787 3.960 0.002 0.000 0.235 215 G C 0.073 175.053 174.900 0.134 0.000 1.018 215 G CA -0.161 44.989 45.100 0.084 0.000 0.728 215 G HN 0.549 nan 8.290 nan 0.000 0.508 216 S N -1.370 114.454 115.700 0.208 0.000 2.621 216 S HA 0.712 5.183 4.470 0.002 0.000 0.302 216 S C 0.271 174.982 174.600 0.185 0.000 1.093 216 S CA -0.660 57.705 58.200 0.275 0.000 1.017 216 S CB 2.552 66.100 63.200 0.580 0.000 1.077 216 S HN 0.664 nan 8.310 nan 0.000 0.517 217 V N 3.046 123.045 119.914 0.140 0.000 2.406 217 V HA 0.404 4.525 4.120 0.002 0.000 0.272 217 V C -0.300 175.810 176.094 0.027 0.000 1.043 217 V CA -0.257 62.089 62.300 0.076 0.000 0.915 217 V CB 0.297 32.159 31.823 0.064 0.000 0.988 217 V HN 0.683 nan 8.190 nan 0.000 0.466 218 I N 3.949 124.518 120.570 -0.002 0.000 2.441 218 I HA 0.462 4.633 4.170 0.002 0.000 0.295 218 I C -0.786 175.283 176.117 -0.081 0.000 0.994 218 I CA -0.404 60.847 61.300 -0.082 0.000 1.144 218 I CB 2.084 40.047 38.000 -0.062 0.000 1.314 218 I HN 0.513 nan 8.210 nan 0.000 0.445 219 D N 5.492 125.813 120.400 -0.132 0.000 2.462 219 D HA 0.639 5.280 4.640 0.002 0.000 0.245 219 D C -1.031 175.159 176.300 -0.184 0.000 1.122 219 D CA -0.124 53.798 54.000 -0.129 0.000 0.864 219 D CB 1.609 42.332 40.800 -0.128 0.000 1.098 219 D HN 0.622 nan 8.370 nan 0.000 0.541 220 A N 2.694 125.409 122.820 -0.174 0.000 2.374 220 A HA 0.832 5.152 4.320 0.002 0.000 0.317 220 A C -0.496 176.911 177.584 -0.295 0.000 1.094 220 A CA -0.556 51.311 52.037 -0.283 0.000 0.765 220 A CB 1.712 20.622 19.000 -0.150 0.000 1.268 220 A HN 0.411 nan 8.150 nan 0.000 0.438 221 T N 2.799 117.075 114.554 -0.464 0.000 2.916 221 T HA 0.497 4.848 4.350 0.002 0.000 0.298 221 T C -0.668 173.740 174.700 -0.486 0.000 1.031 221 T CA -0.498 61.326 62.100 -0.461 0.000 0.993 221 T CB 1.167 69.676 68.868 -0.598 0.000 1.045 221 T HN 0.563 nan 8.240 nan 0.000 0.454 222 M N 3.113 122.522 119.600 -0.318 0.000 2.180 222 M HA 0.497 4.978 4.480 0.002 0.000 0.350 222 M C -0.911 175.210 176.300 -0.298 0.000 1.125 222 M CA -0.586 54.653 55.300 -0.101 0.000 1.031 222 M CB 0.564 33.195 32.600 0.053 0.000 1.623 222 M HN 0.536 nan 8.290 nan 0.000 0.451 223 F N 1.509 121.506 119.950 0.079 0.000 2.378 223 F HA 0.339 4.867 4.527 0.002 0.000 0.325 223 F C 1.092 176.920 175.800 0.048 0.000 1.097 223 F CA -0.417 57.612 58.000 0.049 0.000 1.079 223 F CB 0.815 39.840 39.000 0.042 0.000 1.240 223 F HN 0.521 nan 8.300 nan 0.000 0.519 224 N N 2.759 121.605 118.700 0.243 0.000 2.422 224 N HA 0.253 4.994 4.740 0.002 0.000 0.266 224 N C -1.734 173.861 175.510 0.142 0.000 1.007 224 N CA -1.382 51.759 53.050 0.152 0.000 0.941 224 N CB 1.226 39.782 38.487 0.115 0.000 1.115 224 N HN 0.414 nan 8.380 nan 0.000 0.492 225 P HA 0.170 nan 4.420 nan 0.000 0.252 225 P C -0.108 177.250 177.300 0.097 0.000 1.218 225 P CA 0.041 63.214 63.100 0.122 0.000 0.807 225 P CB 0.075 31.858 31.700 0.138 0.000 1.072 226 C N -2.587 116.729 119.300 0.026 0.000 3.241 226 C HA 0.935 5.396 4.460 0.002 0.000 0.312 226 C C -0.076 174.941 174.990 0.045 0.000 1.350 226 C CA -0.159 58.774 59.018 -0.141 0.000 1.415 226 C CB 1.363 28.652 27.740 -0.752 0.000 1.770 226 C HN 0.526 nan 8.230 nan 0.000 0.466 227 G N -0.045 108.817 108.800 0.102 0.000 2.592 227 G HA2 0.438 4.399 3.960 0.002 0.000 0.685 227 G HA3 0.438 4.399 3.960 0.002 0.000 0.685 227 G C -1.639 173.565 174.900 0.506 0.000 1.278 227 G CA -0.117 45.142 45.100 0.266 0.000 0.822 227 G HN 2.402 nan 8.290 nan 0.000 0.652 228 Y N 0.505 120.997 120.300 0.321 0.000 2.519 228 Y HA 0.718 5.269 4.550 0.001 0.000 0.336 228 Y C -0.502 175.543 175.900 0.241 0.000 1.089 228 Y CA -0.347 57.929 58.100 0.292 0.000 1.025 228 Y CB 2.018 40.639 38.460 0.268 0.000 1.318 228 Y HN 1.035 nan 8.280 nan 0.000 0.452 229 S N 5.413 120.940 115.700 -0.289 0.000 2.569 229 S HA 0.842 5.313 4.470 0.002 0.000 0.280 229 S C -1.404 172.802 174.600 -0.656 0.000 1.111 229 S CA -0.703 57.330 58.200 -0.278 0.000 0.887 229 S CB 1.840 65.171 63.200 0.219 0.000 1.095 229 S HN 0.773 nan 8.310 nan 0.000 0.476 230 M N 0.975 120.267 119.600 -0.513 0.000 2.534 230 M HA 0.676 5.157 4.480 0.002 0.000 0.280 230 M C -2.166 173.934 176.300 -0.333 0.000 1.217 230 M CA -0.566 54.489 55.300 -0.408 0.000 0.893 230 M CB 1.276 33.684 32.600 -0.320 0.000 1.730 230 M HN 0.274 nan 8.290 nan 0.000 0.483 231 N N 0.565 119.088 118.700 -0.295 0.000 2.258 231 N HA 0.861 5.602 4.740 0.002 0.000 0.299 231 N C -1.221 174.078 175.510 -0.352 0.000 1.047 231 N CA -0.260 52.671 53.050 -0.199 0.000 0.814 231 N CB 2.424 40.811 38.487 -0.167 0.000 1.413 231 N HN 1.079 nan 8.380 nan 0.000 0.478 232 G N 0.403 108.881 108.800 -0.538 0.000 2.519 232 G HA2 0.806 4.767 3.960 0.002 0.000 0.307 232 G HA3 0.806 4.767 3.960 0.002 0.000 0.307 232 G C -0.873 173.981 174.900 -0.076 0.000 1.266 232 G CA -0.428 44.254 45.100 -0.696 0.000 0.970 232 G HN 0.349 nan 8.290 nan 0.000 0.481 233 M N 0.737 120.431 119.600 0.157 0.000 2.470 233 M HA 0.411 4.892 4.480 0.002 0.000 0.285 233 M C -0.868 175.575 176.300 0.238 0.000 1.213 233 M CA -0.777 54.674 55.300 0.252 0.000 0.901 233 M CB 3.274 36.002 32.600 0.213 0.000 1.718 233 M HN 0.304 nan 8.290 nan 0.000 0.469 234 K N 0.048 120.571 120.400 0.206 0.000 2.281 234 K HA 0.464 4.785 4.320 0.002 0.000 0.242 234 K C 0.784 177.451 176.600 0.112 0.000 0.971 234 K CA -0.397 55.979 56.287 0.148 0.000 0.834 234 K CB 2.029 34.599 32.500 0.118 0.000 1.181 234 K HN 0.838 nan 8.250 nan 0.000 0.435 235 S N 0.094 115.846 115.700 0.086 0.000 2.419 235 S HA -0.186 4.285 4.470 0.002 0.000 0.235 235 S C 1.203 175.843 174.600 0.066 0.000 1.019 235 S CA 1.842 60.085 58.200 0.072 0.000 0.982 235 S CB -0.401 62.834 63.200 0.057 0.000 0.789 235 S HN 0.770 nan 8.310 nan 0.000 0.490 236 D N 0.708 121.144 120.400 0.060 0.000 2.363 236 D HA 0.214 4.855 4.640 0.002 0.000 0.226 236 D C 1.401 177.738 176.300 0.061 0.000 1.020 236 D CA 0.738 54.768 54.000 0.051 0.000 0.892 236 D CB -0.716 40.104 40.800 0.033 0.000 0.900 236 D HN 0.666 nan 8.370 nan 0.000 0.531 237 G N -0.936 107.913 108.800 0.082 0.000 2.179 237 G HA2 -0.224 3.737 3.960 0.002 0.000 0.220 237 G HA3 -0.224 3.737 3.960 0.002 0.000 0.220 237 G C 0.328 175.295 174.900 0.113 0.000 0.990 237 G CA 0.092 45.252 45.100 0.100 0.000 0.646 237 G HN 0.437 nan 8.290 nan 0.000 0.517 238 T N 1.169 115.775 114.554 0.086 0.000 2.919 238 T HA 0.542 4.893 4.350 0.002 0.000 0.302 238 T C -0.136 174.639 174.700 0.126 0.000 1.031 238 T CA 0.967 63.092 62.100 0.042 0.000 1.127 238 T CB 0.770 69.647 68.868 0.014 0.000 0.952 238 T HN 0.930 nan 8.240 nan 0.000 0.540 239 Y N 0.436 120.737 120.300 0.001 0.000 2.581 239 Y HA 0.821 5.372 4.550 0.001 0.000 0.345 239 Y C -1.701 174.237 175.900 0.063 0.000 1.036 239 Y CA -1.899 56.171 58.100 -0.051 0.000 1.042 239 Y CB 1.460 39.570 38.460 -0.583 0.000 1.289 239 Y HN 0.764 nan 8.280 nan 0.000 0.471 240 W N 0.963 122.184 121.300 -0.131 0.000 3.213 240 W HA 0.654 5.316 4.660 0.002 0.000 0.318 240 W C -2.328 174.199 176.519 0.014 0.000 1.248 240 W CA -1.114 56.079 57.345 -0.253 0.000 1.187 240 W CB 1.274 30.539 29.460 -0.324 0.000 1.403 240 W HN 0.933 nan 8.180 nan 0.000 0.556 241 T N 2.102 116.673 114.554 0.029 0.000 2.956 241 T HA 0.731 5.082 4.350 0.002 0.000 0.312 241 T C -1.652 172.989 174.700 -0.098 0.000 1.151 241 T CA -0.375 61.721 62.100 -0.006 0.000 1.024 241 T CB 1.441 70.472 68.868 0.271 0.000 1.140 241 T HN 0.429 nan 8.240 nan 0.000 0.473 242 I N 4.349 124.794 120.570 -0.208 0.000 2.533 242 I HA 0.469 4.639 4.170 0.002 0.000 0.290 242 I C -0.750 175.116 176.117 -0.417 0.000 1.056 242 I CA -0.890 60.345 61.300 -0.109 0.000 1.057 242 I CB 1.949 40.071 38.000 0.202 0.000 1.240 242 I HN 0.614 nan 8.210 nan 0.000 0.423 243 H N 6.964 126.069 119.070 0.058 0.000 2.609 243 H HA 0.581 5.138 4.556 0.001 0.000 0.344 243 H C -0.970 174.365 175.328 0.012 0.000 1.040 243 H CA -0.476 55.611 56.048 0.065 0.000 1.216 243 H CB 2.491 32.297 29.762 0.074 0.000 1.529 243 H HN 0.358 nan 8.280 nan 0.000 0.519 244 I N 2.316 122.956 120.570 0.117 0.000 2.465 244 I HA 0.185 4.356 4.170 0.002 0.000 0.291 244 I C -0.089 176.078 176.117 0.083 0.000 1.014 244 I CA -0.479 60.813 61.300 -0.012 0.000 1.093 244 I CB 2.176 40.013 38.000 -0.271 0.000 1.267 244 I HN 0.389 nan 8.210 nan 0.000 0.431 245 T N 7.127 121.744 114.554 0.104 0.000 2.977 245 T HA 0.246 4.597 4.350 0.002 0.000 0.346 245 T C -1.686 173.066 174.700 0.087 0.000 1.140 245 T CA -1.097 61.088 62.100 0.142 0.000 1.040 245 T CB 1.233 70.257 68.868 0.260 0.000 1.046 245 T HN 0.469 nan 8.240 nan 0.000 0.494 246 P HA -0.014 nan 4.420 nan 0.000 0.225 246 P C 0.099 177.418 177.300 0.031 0.000 1.156 246 P CA 0.408 63.538 63.100 0.050 0.000 0.787 246 P CB 0.328 32.044 31.700 0.028 0.000 0.802 247 E N 2.254 122.363 120.200 -0.152 0.000 2.558 247 E HA -0.039 4.311 4.350 0.002 0.000 0.255 247 E C -1.187 175.209 176.600 -0.339 0.000 0.968 247 E CA -0.844 55.370 56.400 -0.309 0.000 0.939 247 E CB -0.003 29.192 29.700 -0.842 0.000 0.921 247 E HN 0.280 nan 8.360 nan 0.000 0.477 248 P HA -0.189 nan 4.420 nan 0.000 0.218 248 P C 0.278 177.520 177.300 -0.098 0.000 1.148 248 P CA 1.210 64.267 63.100 -0.072 0.000 0.822 248 P CB 0.391 32.083 31.700 -0.013 0.000 0.784 249 E N -0.520 119.560 120.200 -0.201 0.000 2.268 249 E HA -0.075 4.276 4.350 0.002 0.000 0.195 249 E C 0.637 177.321 176.600 0.141 0.000 0.995 249 E CA 0.944 57.334 56.400 -0.017 0.000 0.836 249 E CB -0.583 29.184 29.700 0.111 0.000 0.763 249 E HN 0.548 nan 8.360 nan 0.000 0.491 250 F N -2.103 117.906 119.950 0.098 0.000 2.438 250 F HA 0.337 4.865 4.527 0.001 0.000 0.381 250 F C -0.339 175.538 175.800 0.129 0.000 1.448 250 F CA -1.222 56.838 58.000 0.099 0.000 1.070 250 F CB -0.715 38.326 39.000 0.069 0.000 1.432 250 F HN -0.191 nan 8.300 nan 0.000 0.504 251 S N 0.647 116.401 115.700 0.091 0.000 2.558 251 S HA 0.372 4.842 4.470 0.002 0.000 0.288 251 S C -0.901 173.856 174.600 0.261 0.000 1.318 251 S CA 0.111 58.387 58.200 0.127 0.000 1.056 251 S CB 1.095 64.345 63.200 0.083 0.000 0.853 251 S HN 0.614 nan 8.310 nan 0.000 0.505 252 Y N 1.112 121.454 120.300 0.069 0.000 2.521 252 Y HA 0.533 5.084 4.550 0.001 0.000 0.332 252 Y C -1.703 174.175 175.900 -0.037 0.000 1.121 252 Y CA -0.915 57.213 58.100 0.047 0.000 1.037 252 Y CB 1.440 39.958 38.460 0.098 0.000 1.330 252 Y HN 0.703 nan 8.280 nan 0.000 0.452 253 V N 4.721 124.237 119.914 -0.662 0.000 2.686 253 V HA 0.622 4.743 4.120 0.002 0.000 0.306 253 V C -0.984 174.683 176.094 -0.711 0.000 1.065 253 V CA -0.515 61.417 62.300 -0.613 0.000 0.894 253 V CB 1.931 33.255 31.823 -0.831 0.000 1.004 253 V HN 0.810 nan 8.190 nan 0.000 0.424 254 S N 4.140 119.638 115.700 -0.337 0.000 2.503 254 S HA 0.880 5.351 4.470 0.002 0.000 0.301 254 S C -1.166 173.446 174.600 0.020 0.000 1.087 254 S CA -0.603 57.522 58.200 -0.126 0.000 1.042 254 S CB 2.084 65.375 63.200 0.153 0.000 1.043 254 S HN 0.792 nan 8.310 nan 0.000 0.489 255 F N 1.391 121.288 119.950 -0.089 0.000 2.557 255 F HA 0.686 5.214 4.527 0.001 0.000 0.316 255 F C -0.723 175.092 175.800 0.024 0.000 1.141 255 F CA -0.376 57.621 58.000 -0.005 0.000 0.922 255 F CB 1.599 40.583 39.000 -0.027 0.000 1.194 255 F HN 0.917 nan 8.300 nan 0.000 0.443 256 E N 4.138 124.024 120.200 -0.523 0.000 2.340 256 E HA 0.590 4.941 4.350 0.002 0.000 0.273 256 E C -1.812 174.452 176.600 -0.560 0.000 0.891 256 E CA -0.586 55.607 56.400 -0.345 0.000 0.757 256 E CB 2.468 32.145 29.700 -0.039 0.000 1.231 256 E HN 0.744 nan 8.360 nan 0.000 0.439 257 T N 1.257 115.525 114.554 -0.477 0.000 2.830 257 T HA 0.223 4.574 4.350 0.002 0.000 0.322 257 T C -0.984 173.365 174.700 -0.584 0.000 1.501 257 T CA -0.571 61.153 62.100 -0.627 0.000 1.036 257 T CB 0.852 69.471 68.868 -0.415 0.000 1.379 257 T HN 0.605 nan 8.240 nan 0.000 0.493 258 N N 2.819 121.052 118.700 -0.778 0.000 2.204 258 N HA 0.142 4.883 4.740 0.002 0.000 0.219 258 N C 0.221 175.606 175.510 -0.208 0.000 1.151 258 N CA -0.417 52.385 53.050 -0.412 0.000 0.867 258 N CB -0.266 38.019 38.487 -0.337 0.000 1.043 258 N HN 0.453 nan 8.380 nan 0.000 0.516 259 L N 1.727 122.840 121.223 -0.183 0.000 2.601 259 L HA 0.052 4.393 4.340 0.002 0.000 0.277 259 L C 0.347 177.251 176.870 0.055 0.000 1.219 259 L CA 0.243 55.044 54.840 -0.064 0.000 0.915 259 L CB 0.309 42.332 42.059 -0.061 0.000 1.160 259 L HN 0.161 nan 8.230 nan 0.000 0.494 260 S N 5.051 120.746 115.700 -0.007 0.000 2.481 260 S HA 0.369 4.840 4.470 0.002 0.000 0.276 260 S C -0.408 174.115 174.600 -0.128 0.000 1.247 260 S CA -0.569 57.618 58.200 -0.021 0.000 1.053 260 S CB -0.033 63.144 63.200 -0.039 0.000 0.925 260 S HN 0.726 nan 8.310 nan 0.000 0.491 261 Q N 2.854 122.481 119.800 -0.288 0.000 2.416 261 Q HA 0.315 4.656 4.340 0.002 0.000 0.281 261 Q C 0.577 176.281 176.000 -0.492 0.000 1.067 261 Q CA -0.699 54.792 55.803 -0.519 0.000 0.809 261 Q CB 1.571 29.724 28.738 -0.975 0.000 1.418 261 Q HN 0.616 nan 8.270 nan 0.000 0.411 262 T N 0.007 114.350 114.554 -0.352 0.000 2.896 262 T HA -0.009 4.342 4.350 0.002 0.000 0.263 262 T C 0.691 175.229 174.700 -0.270 0.000 1.050 262 T CA 1.061 63.016 62.100 -0.242 0.000 1.140 262 T CB 0.160 68.929 68.868 -0.165 0.000 0.877 262 T HN 0.420 nan 8.240 nan 0.000 0.457 263 S N -0.735 114.752 115.700 -0.355 0.000 2.575 263 S HA 0.439 4.910 4.470 0.002 0.000 0.278 263 S C -0.823 173.545 174.600 -0.386 0.000 1.139 263 S CA -0.765 57.272 58.200 -0.272 0.000 0.954 263 S CB 0.792 63.907 63.200 -0.142 0.000 1.054 263 S HN 0.266 nan 8.310 nan 0.000 0.483 264 Y N 2.143 122.396 120.300 -0.078 0.000 2.466 264 Y HA 0.143 4.694 4.550 0.001 0.000 0.272 264 Y C 1.408 177.249 175.900 -0.098 0.000 1.169 264 Y CA -0.143 57.904 58.100 -0.088 0.000 1.285 264 Y CB 0.087 38.499 38.460 -0.080 0.000 1.078 264 Y HN 0.593 nan 8.280 nan 0.000 0.523 265 D N 0.288 120.691 120.400 0.005 0.000 2.182 265 D HA -0.206 4.435 4.640 0.002 0.000 0.201 265 D C 1.669 177.924 176.300 -0.075 0.000 0.986 265 D CA 1.534 55.515 54.000 -0.031 0.000 0.847 265 D CB -0.030 40.750 40.800 -0.034 0.000 0.942 265 D HN 0.379 nan 8.370 nan 0.000 0.467 266 D N -0.428 119.918 120.400 -0.090 0.000 2.103 266 D HA -0.089 4.552 4.640 0.002 0.000 0.199 266 D C 2.112 178.333 176.300 -0.131 0.000 0.978 266 D CA 0.356 54.291 54.000 -0.109 0.000 0.829 266 D CB 0.028 40.760 40.800 -0.114 0.000 0.981 266 D HN 0.088 nan 8.370 nan 0.000 0.464 267 L N 1.517 122.670 121.223 -0.117 0.000 2.046 267 L HA -0.133 4.208 4.340 0.002 0.000 0.208 267 L C 2.246 178.979 176.870 -0.229 0.000 1.077 267 L CA 1.305 56.055 54.840 -0.151 0.000 0.747 267 L CB -0.581 41.447 42.059 -0.052 0.000 0.896 267 L HN 0.016 nan 8.230 nan 0.000 0.432 268 I N -0.792 119.671 120.570 -0.178 0.000 2.208 268 I HA -0.345 3.826 4.170 0.002 0.000 0.245 268 I C 2.648 178.574 176.117 -0.318 0.000 1.097 268 I CA 1.381 62.526 61.300 -0.259 0.000 1.363 268 I CB -0.346 37.553 38.000 -0.168 0.000 1.051 268 I HN 0.277 nan 8.210 nan 0.000 0.413 269 R N 0.715 121.073 120.500 -0.236 0.000 2.073 269 R HA -0.193 4.148 4.340 0.002 0.000 0.234 269 R C 2.343 178.507 176.300 -0.227 0.000 1.134 269 R CA 1.439 57.408 56.100 -0.220 0.000 0.952 269 R CB -0.303 29.908 30.300 -0.149 0.000 0.850 269 R HN 0.222 nan 8.270 nan 0.000 0.433 270 K N 0.186 120.453 120.400 -0.222 0.000 2.032 270 K HA -0.140 4.181 4.320 0.002 0.000 0.209 270 K C 2.019 178.457 176.600 -0.269 0.000 1.048 270 K CA 1.473 57.627 56.287 -0.222 0.000 0.927 270 K CB -0.199 32.172 32.500 -0.214 0.000 0.712 270 K HN -0.032 nan 8.250 nan 0.000 0.441 271 V N 0.215 119.919 119.914 -0.350 0.000 2.295 271 V HA -0.235 3.886 4.120 0.002 0.000 0.246 271 V C 2.123 178.075 176.094 -0.237 0.000 1.049 271 V CA 1.643 63.732 62.300 -0.352 0.000 1.024 271 V CB -0.370 31.089 31.823 -0.606 0.000 0.648 271 V HN 0.110 nan 8.190 nan 0.000 0.447 272 V N -0.182 119.515 119.914 -0.361 0.000 2.490 272 V HA -0.248 3.873 4.120 0.002 0.000 0.250 272 V C 2.399 178.387 176.094 -0.177 0.000 1.061 272 V CA 1.931 64.008 62.300 -0.371 0.000 1.064 272 V CB -0.653 30.820 31.823 -0.583 0.000 0.670 272 V HN 0.626 nan 8.190 nan 0.000 0.461 273 E N -0.272 119.824 120.200 -0.173 0.000 2.152 273 E HA -0.132 4.219 4.350 0.002 0.000 0.192 273 E C 2.259 178.768 176.600 -0.151 0.000 0.983 273 E CA 1.153 57.480 56.400 -0.122 0.000 0.818 273 E CB -0.069 29.558 29.700 -0.121 0.000 0.758 273 E HN 0.465 nan 8.360 nan 0.000 0.467 274 V N 0.260 120.023 119.914 -0.250 0.000 2.427 274 V HA -0.196 3.925 4.120 0.002 0.000 0.248 274 V C 1.606 177.409 176.094 -0.484 0.000 1.051 274 V CA 1.646 63.694 62.300 -0.420 0.000 1.048 274 V CB -0.313 31.120 31.823 -0.649 0.000 0.666 274 V HN 0.214 nan 8.190 nan 0.000 0.456 275 F N -0.785 119.122 119.950 -0.071 0.000 2.678 275 F HA 0.282 4.810 4.527 0.001 0.000 0.291 275 F C 1.110 176.900 175.800 -0.016 0.000 1.123 275 F CA -0.264 57.711 58.000 -0.041 0.000 1.395 275 F CB 0.052 38.987 39.000 -0.108 0.000 1.121 275 F HN -0.083 nan 8.300 nan 0.000 0.592 276 K N 1.134 121.603 120.400 0.115 0.000 3.974 276 K HA -0.167 4.154 4.320 0.002 0.000 0.280 276 K C -2.752 173.950 176.600 0.169 0.000 0.949 276 K CA -0.123 56.238 56.287 0.123 0.000 0.817 276 K CB -1.645 30.909 32.500 0.091 0.000 1.535 276 K HN 0.188 nan 8.250 nan 0.000 0.444 277 P HA 0.029 nan 4.420 nan 0.000 0.276 277 P C 0.794 178.305 177.300 0.352 0.000 1.244 277 P CA 0.030 63.256 63.100 0.211 0.000 0.801 277 P CB 1.257 33.035 31.700 0.129 0.000 1.006 278 G N 1.752 110.717 108.800 0.276 0.000 2.426 278 G HA2 -0.002 3.959 3.960 0.002 0.000 0.214 278 G HA3 -0.002 3.959 3.960 0.002 0.000 0.214 278 G C 0.347 175.470 174.900 0.372 0.000 1.156 278 G CA 0.319 45.572 45.100 0.255 0.000 0.802 278 G HN 0.674 nan 8.290 nan 0.000 0.534 279 K N -1.154 119.466 120.400 0.366 0.000 2.551 279 K HA 0.644 4.965 4.320 0.002 0.000 0.269 279 K C -1.443 175.359 176.600 0.338 0.000 0.949 279 K CA -1.130 55.359 56.287 0.337 0.000 0.849 279 K CB 2.095 34.713 32.500 0.196 0.000 1.411 279 K HN 0.253 nan 8.250 nan 0.000 0.432 280 F N -1.318 118.671 119.950 0.065 0.000 2.741 280 F HA 0.679 5.208 4.527 0.002 0.000 0.311 280 F C -1.675 174.108 175.800 -0.028 0.000 1.149 280 F CA -1.137 56.845 58.000 -0.029 0.000 0.930 280 F CB 1.146 40.059 39.000 -0.145 0.000 1.312 280 F HN 0.425 nan 8.300 nan 0.000 0.450 281 V N -0.438 119.517 119.914 0.068 0.000 2.914 281 V HA 0.978 5.099 4.120 0.002 0.000 0.314 281 V C -0.774 175.269 176.094 -0.085 0.000 1.084 281 V CA -0.233 61.951 62.300 -0.193 0.000 0.963 281 V CB 1.428 33.109 31.823 -0.236 0.000 1.025 281 V HN 1.334 nan 8.190 nan 0.000 0.432 282 T N 0.022 114.411 114.554 -0.274 0.000 2.861 282 T HA 0.802 5.153 4.350 0.002 0.000 0.287 282 T C -0.226 174.257 174.700 -0.362 0.000 1.003 282 T CA -0.043 61.943 62.100 -0.190 0.000 0.977 282 T CB 1.443 70.286 68.868 -0.041 0.000 0.996 282 T HN 1.545 nan 8.240 nan 0.000 0.448 283 T N 0.836 115.168 114.554 -0.370 0.000 2.841 283 T HA 0.715 5.066 4.350 0.002 0.000 0.283 283 T C -1.018 173.490 174.700 -0.320 0.000 1.000 283 T CA -0.924 60.880 62.100 -0.495 0.000 0.977 283 T CB 1.546 69.739 68.868 -1.125 0.000 0.979 283 T HN 0.730 nan 8.240 nan 0.000 0.446 284 L N 3.463 124.568 121.223 -0.197 0.000 2.409 284 L HA 0.798 5.139 4.340 0.002 0.000 0.272 284 L C -1.701 175.137 176.870 -0.054 0.000 0.980 284 L CA -1.093 53.648 54.840 -0.166 0.000 0.826 284 L CB 1.713 43.667 42.059 -0.175 0.000 1.268 284 L HN 0.865 nan 8.230 nan 0.000 0.407 285 F N 5.931 125.713 119.950 -0.281 0.000 2.482 285 F HA 0.841 5.368 4.527 0.001 0.000 0.331 285 F C -1.348 174.220 175.800 -0.387 0.000 1.115 285 F CA -0.602 57.111 58.000 -0.480 0.000 0.955 285 F CB 1.657 40.341 39.000 -0.527 0.000 1.136 285 F HN 0.244 nan 8.300 nan 0.000 0.452 286 V N 6.522 125.686 119.914 -1.249 0.000 2.623 286 V HA 0.271 4.392 4.120 0.002 0.000 0.304 286 V C -0.492 174.969 176.094 -1.056 0.000 1.054 286 V CA -0.952 60.772 62.300 -0.960 0.000 0.882 286 V CB 1.540 33.102 31.823 -0.435 0.000 1.002 286 V HN 0.913 nan 8.190 nan 0.000 0.424 302 I N 2.326 122.856 120.570 -0.067 0.000 2.385 302 I HA 0.220 4.391 4.170 0.002 0.000 0.294 302 I C 0.686 176.857 176.117 0.091 0.000 0.988 302 I CA -0.459 60.776 61.300 -0.108 0.000 1.265 302 I CB 1.367 39.130 38.000 -0.394 0.000 1.388 302 I HN 0.611 nan 8.210 nan 0.000 0.480 303 E N 4.009 124.264 120.200 0.092 0.000 2.493 303 E HA 0.190 4.541 4.350 0.002 0.000 0.255 303 E C 1.112 177.811 176.600 0.164 0.000 0.999 303 E CA 0.918 57.383 56.400 0.107 0.000 0.934 303 E CB 0.245 29.977 29.700 0.053 0.000 0.940 303 E HN 0.899 nan 8.360 nan 0.000 0.473 304 G N 3.697 112.534 108.800 0.061 0.000 2.179 304 G HA2 -0.295 3.666 3.960 0.002 0.000 0.260 304 G HA3 -0.295 3.666 3.960 0.002 0.000 0.260 304 G C -0.196 174.564 174.900 -0.232 0.000 0.977 304 G CA 0.182 45.231 45.100 -0.086 0.000 0.641 304 G HN 0.467 nan 8.290 nan 0.000 0.533 305 F N 0.493 120.460 119.950 0.030 0.000 2.492 305 F HA 0.660 5.188 4.527 0.001 0.000 0.327 305 F C 0.486 176.362 175.800 0.127 0.000 1.079 305 F CA -0.846 57.196 58.000 0.070 0.000 0.967 305 F CB 1.824 40.838 39.000 0.022 0.000 1.169 305 F HN 0.023 nan 8.300 nan 0.000 0.472 306 K N 2.859 123.438 120.400 0.299 0.000 2.159 306 K HA 0.412 4.733 4.320 0.002 0.000 0.266 306 K C -0.495 176.230 176.600 0.208 0.000 0.975 306 K CA -0.780 55.624 56.287 0.195 0.000 0.865 306 K CB 1.145 33.697 32.500 0.087 0.000 1.087 306 K HN 0.713 nan 8.250 nan 0.000 0.446 307 R N 5.809 126.351 120.500 0.071 0.000 2.216 307 R HA 0.139 4.480 4.340 0.002 0.000 0.332 307 R C 0.547 176.717 176.300 -0.218 0.000 1.056 307 R CA -0.161 55.770 56.100 -0.282 0.000 0.901 307 R CB 0.391 30.499 30.300 -0.319 0.000 1.039 307 R HN 0.804 nan 8.270 nan 0.000 0.456 308 L N 2.385 123.452 121.223 -0.260 0.000 2.084 308 L HA 0.122 4.463 4.340 0.002 0.000 0.202 308 L C 0.365 177.159 176.870 -0.126 0.000 1.074 308 L CA 1.024 55.780 54.840 -0.140 0.000 0.757 308 L CB 0.008 42.008 42.059 -0.099 0.000 0.918 308 L HN 0.599 nan 8.230 nan 0.000 0.444 309 D N -2.013 118.281 120.400 -0.177 0.000 2.661 309 D HA 0.336 4.976 4.640 0.002 0.000 0.228 309 D C -1.663 174.557 176.300 -0.135 0.000 1.183 309 D CA -0.228 53.725 54.000 -0.077 0.000 0.844 309 D CB 3.262 44.103 40.800 0.068 0.000 1.555 309 D HN -0.087 nan 8.370 nan 0.000 0.453 310 C N 1.665 120.940 119.300 -0.042 0.000 2.642 310 C HA 0.530 4.991 4.460 0.002 0.000 0.344 310 C C -1.496 173.534 174.990 0.067 0.000 1.110 310 C CA -0.231 58.765 59.018 -0.037 0.000 1.298 310 C CB 0.872 28.557 27.740 -0.092 0.000 1.827 310 C HN 0.678 nan 8.230 nan 0.000 0.467 311 Q N 3.707 123.596 119.800 0.149 0.000 2.269 311 Q HA 0.600 4.941 4.340 0.002 0.000 0.263 311 Q C -0.667 175.425 176.000 0.155 0.000 0.983 311 Q CA -0.024 55.866 55.803 0.145 0.000 0.777 311 Q CB 1.911 30.738 28.738 0.149 0.000 1.273 311 Q HN 0.926 nan 8.270 nan 0.000 0.440 312 S N 1.936 117.705 115.700 0.115 0.000 2.638 312 S HA 1.006 5.477 4.470 0.002 0.000 0.298 312 S C -0.617 174.062 174.600 0.132 0.000 1.111 312 S CA -0.311 57.958 58.200 0.116 0.000 1.027 312 S CB 2.072 65.315 63.200 0.073 0.000 1.064 312 S HN 0.725 nan 8.310 nan 0.000 0.525 313 A N 1.670 124.572 122.820 0.137 0.000 2.606 313 A HA 0.814 5.135 4.320 0.002 0.000 0.293 313 A C -1.146 176.469 177.584 0.052 0.000 1.082 313 A CA -0.929 51.199 52.037 0.152 0.000 0.685 313 A CB 1.412 20.550 19.000 0.229 0.000 1.284 313 A HN 0.865 nan 8.150 nan 0.000 0.408 314 M N 1.829 121.497 119.600 0.113 0.000 2.324 314 M HA 0.465 4.946 4.480 0.002 0.000 0.288 314 M C -0.983 175.531 176.300 0.356 0.000 1.097 314 M CA 0.034 55.373 55.300 0.065 0.000 0.928 314 M CB 1.885 34.533 32.600 0.081 0.000 1.648 314 M HN 0.816 nan 8.290 nan 0.000 0.460 315 F N 0.051 120.107 119.950 0.177 0.000 2.229 315 F HA 0.394 4.922 4.527 0.001 0.000 0.199 315 F C 1.444 177.295 175.800 0.086 0.000 1.184 315 F CA -0.902 57.192 58.000 0.158 0.000 1.216 315 F CB -0.041 39.104 39.000 0.242 0.000 1.633 315 F HN 0.516 nan 8.300 nan 0.000 0.431 316 N N 0.638 119.485 118.700 0.245 0.000 2.242 316 N HA -0.069 4.672 4.740 0.002 0.000 0.198 316 N C 0.693 176.203 175.510 -0.000 0.000 1.042 316 N CA 1.587 54.665 53.050 0.047 0.000 0.964 316 N CB -0.679 37.760 38.487 -0.080 0.000 1.156 316 N HN 0.428 nan 8.380 nan 0.000 0.503 317 D N -1.030 119.303 120.400 -0.112 0.000 2.402 317 D HA -0.013 4.627 4.640 0.002 0.000 0.216 317 D C -0.466 175.874 176.300 0.067 0.000 1.128 317 D CA -0.173 53.805 54.000 -0.037 0.000 0.833 317 D CB -0.020 40.762 40.800 -0.030 0.000 0.971 317 D HN 0.157 nan 8.370 nan 0.000 0.503 318 Y N 1.663 122.005 120.300 0.070 0.000 2.327 318 Y HA 0.380 4.931 4.550 0.002 0.000 0.336 318 Y C 0.127 175.836 175.900 -0.317 0.000 1.035 318 Y CA -1.560 56.524 58.100 -0.027 0.000 1.165 318 Y CB 0.651 39.216 38.460 0.175 0.000 1.181 318 Y HN -0.141 nan 8.280 nan 0.000 0.494 319 N N 3.198 121.718 118.700 -0.300 0.000 2.354 319 N HA 0.584 5.325 4.740 0.002 0.000 0.287 319 N C -1.734 173.517 175.510 -0.431 0.000 1.016 319 N CA -0.476 52.397 53.050 -0.295 0.000 0.871 319 N CB 1.535 39.889 38.487 -0.221 0.000 1.299 319 N HN 0.233 nan 8.380 nan 0.000 0.482 320 F N 0.919 120.812 119.950 -0.095 0.000 2.540 320 F HA 0.595 5.123 4.527 0.001 0.000 0.317 320 F C -0.442 175.363 175.800 0.009 0.000 1.104 320 F CA -0.917 57.088 58.000 0.008 0.000 0.913 320 F CB 1.705 40.750 39.000 0.075 0.000 1.170 320 F HN 0.051 nan 8.300 nan 0.000 0.450 321 V N 3.789 123.814 119.914 0.185 0.000 2.588 321 V HA 0.423 4.544 4.120 0.002 0.000 0.304 321 V C -1.254 174.897 176.094 0.095 0.000 1.042 321 V CA -0.965 61.401 62.300 0.109 0.000 0.877 321 V CB 2.030 33.867 31.823 0.023 0.000 0.996 321 V HN 0.590 nan 8.190 nan 0.000 0.425 322 F N 3.336 123.257 119.950 -0.048 0.000 2.520 322 F HA 0.818 5.346 4.527 0.001 0.000 0.322 322 F C -0.081 175.642 175.800 -0.129 0.000 1.103 322 F CA 0.112 58.043 58.000 -0.115 0.000 0.926 322 F CB 2.171 41.134 39.000 -0.062 0.000 1.154 322 F HN 0.496 nan 8.300 nan 0.000 0.453 323 T N 3.567 117.566 114.554 -0.924 0.000 2.952 323 T HA 0.406 4.757 4.350 0.002 0.000 0.305 323 T C -1.325 172.718 174.700 -1.094 0.000 1.064 323 T CA -0.813 60.804 62.100 -0.806 0.000 1.008 323 T CB 1.578 70.150 68.868 -0.493 0.000 1.078 323 T HN 0.555 nan 8.240 nan 0.000 0.459 324 S N 2.073 117.220 115.700 -0.921 0.000 2.473 324 S HA 0.834 5.305 4.470 0.002 0.000 0.307 324 S C -1.398 172.732 174.600 -0.784 0.000 1.094 324 S CA -0.607 57.185 58.200 -0.680 0.000 1.070 324 S CB 0.159 63.186 63.200 -0.289 0.000 1.019 324 S HN 0.475 nan 8.310 nan 0.000 0.480 325 F N 2.003 121.617 119.950 -0.560 0.000 2.593 325 F HA 0.851 5.379 4.527 0.002 0.000 0.320 325 F C 0.310 175.991 175.800 -0.199 0.000 1.060 325 F CA -0.698 57.015 58.000 -0.478 0.000 0.940 325 F CB 2.306 40.700 39.000 -1.010 0.000 1.268 325 F HN 0.724 nan 8.300 nan 0.000 0.475 326 A N 1.822 124.823 122.820 0.301 0.000 2.547 326 A HA 0.544 4.865 4.320 0.002 0.000 0.297 326 A C -1.281 176.453 177.584 0.251 0.000 1.056 326 A CA -0.934 51.272 52.037 0.281 0.000 0.688 326 A CB 1.523 20.596 19.000 0.121 0.000 1.282 326 A HN 0.722 nan 8.150 nan 0.000 0.400 327 K N 1.701 122.124 120.400 0.038 0.000 2.401 327 K HA 0.179 4.500 4.320 0.002 0.000 0.278 327 K C 0.211 176.702 176.600 -0.181 0.000 1.018 327 K CA 0.166 56.201 56.287 -0.420 0.000 0.981 327 K CB 0.429 32.668 32.500 -0.435 0.000 0.933 327 K HN 0.700 nan 8.250 nan 0.000 0.477 328 K N 0.000 120.282 120.400 -0.196 0.000 2.780 328 K HA 0.000 4.321 4.320 0.002 0.000 0.191 328 K CA 0.000 56.232 56.287 -0.092 0.000 0.838 328 K CB 0.000 32.456 32.500 -0.074 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543