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 3ep4_1_A DATA FIRST_RESID 69 DATA SEQUENCE SMFVSKRRFI LKTCGTTLLL KALVPLLKLA RDYSGFDSIQ SFFYSRKNFM DATA SEQUENCE KPSHQGYPHR NFQEEIEFLN AIFPNGAAYC MGRMNSDCWY LYTLDFXXXX DATA SEQUENCE XXXXXDQTLE ILMSELDPAV MDQFYMKDGV TAKDVTRESG IRDLIPGSVI DATA SEQUENCE DATMFNPCGY SMNGMKSDGT YWTIHITPEP EFSYVSFQTN LSQTSYDDLI DATA SEQUENCE RKVVEVFKPG KFVTTLFVNQ SXXXXXXXXX XQKIEGFKRL 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 0.000 174.503 174.600 -0.162 0.000 1.055 69 S CA 0.000 58.160 58.200 -0.067 0.000 1.107 69 S CB 0.000 63.252 63.200 0.087 0.000 0.593 70 M N 1.897 121.289 119.600 -0.347 0.000 2.326 70 M HA 0.692 5.173 4.480 0.001 0.000 0.292 70 M C -2.351 173.601 176.300 -0.580 0.000 1.081 70 M CA -0.429 54.649 55.300 -0.370 0.000 0.919 70 M CB 1.106 33.559 32.600 -0.246 0.000 1.634 70 M HN 0.649 nan 8.290 nan 0.000 0.451 71 F N 3.965 123.685 119.950 -0.384 0.000 2.493 71 F HA 0.664 5.192 4.527 0.001 0.000 0.329 71 F C -0.681 174.963 175.800 -0.261 0.000 1.126 71 F CA -0.736 57.080 58.000 -0.307 0.000 0.937 71 F CB 2.099 40.842 39.000 -0.428 0.000 1.146 71 F HN 0.189 nan 8.300 nan 0.000 0.442 72 V N 2.979 122.926 119.914 0.054 0.000 2.444 72 V HA 0.609 4.729 4.120 0.001 0.000 0.294 72 V C -0.316 175.867 176.094 0.148 0.000 1.022 72 V CA -0.594 61.790 62.300 0.140 0.000 0.850 72 V CB 1.330 33.260 31.823 0.178 0.000 0.992 72 V HN 0.870 nan 8.190 nan 0.000 0.426 73 S N 3.970 119.770 115.700 0.167 0.000 2.855 73 S HA 0.512 4.983 4.470 0.001 0.000 0.308 73 S C 1.044 175.751 174.600 0.179 0.000 1.077 73 S CA -0.426 57.866 58.200 0.152 0.000 0.896 73 S CB 1.683 64.963 63.200 0.133 0.000 1.339 73 S HN 0.557 nan 8.310 nan 0.000 0.602 74 K N 0.274 120.775 120.400 0.168 0.000 2.026 74 K HA 0.047 4.368 4.320 0.001 0.000 0.208 74 K C 1.753 178.517 176.600 0.273 0.000 1.048 74 K CA 1.174 57.587 56.287 0.210 0.000 0.929 74 K CB -0.130 32.479 32.500 0.181 0.000 0.713 74 K HN 0.589 nan 8.250 nan 0.000 0.439 75 R N -0.784 119.813 120.500 0.162 0.000 2.476 75 R HA 0.182 4.523 4.340 0.001 0.000 0.276 75 R C 0.141 176.455 176.300 0.023 0.000 0.941 75 R CA -0.259 55.846 56.100 0.007 0.000 1.088 75 R CB 0.892 31.139 30.300 -0.088 0.000 1.216 75 R HN -0.032 nan 8.270 nan 0.000 0.533 76 R N 0.768 121.341 120.500 0.122 0.000 2.514 76 R HA 0.307 4.648 4.340 0.001 0.000 0.301 76 R C -1.666 174.774 176.300 0.233 0.000 0.962 76 R CA -0.465 55.727 56.100 0.152 0.000 0.882 76 R CB 1.081 31.453 30.300 0.119 0.000 1.143 76 R HN -0.110 nan 8.270 nan 0.000 0.452 77 F N 5.565 125.570 119.950 0.092 0.000 2.518 77 F HA 0.549 5.077 4.527 0.001 0.000 0.323 77 F C -1.322 174.531 175.800 0.089 0.000 1.129 77 F CA -0.712 57.349 58.000 0.102 0.000 0.920 77 F CB 1.150 40.224 39.000 0.124 0.000 1.160 77 F HN 0.356 nan 8.300 nan 0.000 0.440 78 I N 7.279 127.494 120.570 -0.592 0.000 2.466 78 I HA 0.422 4.593 4.170 0.001 0.000 0.289 78 I C -1.659 174.100 176.117 -0.597 0.000 1.026 78 I CA -1.001 60.060 61.300 -0.400 0.000 1.078 78 I CB 2.005 39.861 38.000 -0.240 0.000 1.249 78 I HN 0.469 nan 8.210 nan 0.000 0.429 79 L N 7.515 128.548 121.223 -0.317 0.000 2.409 79 L HA 0.559 4.900 4.340 0.001 0.000 0.272 79 L C -1.120 175.742 176.870 -0.013 0.000 0.980 79 L CA -0.329 54.411 54.840 -0.167 0.000 0.826 79 L CB 1.596 43.688 42.059 0.055 0.000 1.268 79 L HN 0.514 nan 8.230 nan 0.000 0.407 80 K N 2.979 123.364 120.400 -0.025 0.000 2.507 80 K HA 0.778 5.098 4.320 0.001 0.000 0.252 80 K C -1.293 175.263 176.600 -0.073 0.000 0.943 80 K CA -0.314 55.964 56.287 -0.015 0.000 0.808 80 K CB 1.506 34.010 32.500 0.007 0.000 1.142 80 K HN 0.814 nan 8.250 nan 0.000 0.426 81 T N -0.366 114.156 114.554 -0.052 0.000 2.896 81 T HA 0.678 5.029 4.350 0.001 0.000 0.297 81 T C 0.168 174.819 174.700 -0.083 0.000 1.108 81 T CA -0.834 61.212 62.100 -0.090 0.000 1.004 81 T CB 0.899 69.734 68.868 -0.055 0.000 1.159 81 T HN 0.794 nan 8.240 nan 0.000 0.499 82 C N -0.294 118.937 119.300 -0.114 0.000 3.292 82 C HA 1.062 5.523 4.460 0.001 0.000 0.369 82 C C 1.563 176.471 174.990 -0.136 0.000 2.360 82 C CA 0.179 59.137 59.018 -0.101 0.000 1.526 82 C CB 0.517 28.200 27.740 -0.096 0.000 2.784 82 C HN 2.068 nan 8.230 nan 0.000 0.490 83 G N 0.906 109.610 108.800 -0.160 0.000 2.550 83 G HA2 -0.165 3.796 3.960 0.001 0.000 0.277 83 G HA3 -0.165 3.796 3.960 0.001 0.000 0.277 83 G C 0.575 175.344 174.900 -0.218 0.000 1.190 83 G CA 1.662 46.653 45.100 -0.181 0.000 0.971 83 G HN 2.258 nan 8.290 nan 0.000 0.559 84 T N -1.017 113.434 114.554 -0.172 0.000 3.105 84 T HA 0.436 4.787 4.350 0.001 0.000 0.253 84 T C 1.269 175.894 174.700 -0.125 0.000 1.047 84 T CA 1.280 63.282 62.100 -0.163 0.000 0.944 84 T CB -0.601 68.198 68.868 -0.116 0.000 1.016 84 T HN 1.889 nan 8.240 nan 0.000 0.544 85 T N 1.619 116.101 114.554 -0.121 0.000 2.939 85 T HA 0.184 4.535 4.350 0.001 0.000 0.312 85 T C 0.403 175.051 174.700 -0.086 0.000 1.064 85 T CA -0.317 61.733 62.100 -0.084 0.000 1.136 85 T CB 0.087 68.909 68.868 -0.078 0.000 1.035 85 T HN 0.368 nan 8.240 nan 0.000 0.538 86 L N 4.051 125.272 121.223 -0.003 0.000 2.783 86 L HA 0.285 4.626 4.340 0.001 0.000 0.235 86 L C 1.911 178.865 176.870 0.139 0.000 1.260 86 L CA -0.437 54.469 54.840 0.110 0.000 1.184 86 L CB -0.280 41.821 42.059 0.070 0.000 1.472 86 L HN 0.769 nan 8.230 nan 0.000 0.426 87 L N 0.686 121.963 121.223 0.091 0.000 2.054 87 L HA -0.297 4.044 4.340 0.001 0.000 0.220 87 L C 2.208 179.173 176.870 0.157 0.000 1.081 87 L CA 1.983 56.903 54.840 0.133 0.000 0.780 87 L CB -0.037 42.099 42.059 0.128 0.000 0.893 87 L HN 0.512 nan 8.230 nan 0.000 0.438 88 L N -0.613 120.695 121.223 0.142 0.000 2.353 88 L HA -0.219 4.122 4.340 0.001 0.000 0.220 88 L C 2.365 179.158 176.870 -0.128 0.000 1.133 88 L CA 0.711 55.452 54.840 -0.165 0.000 0.798 88 L CB -0.377 41.246 42.059 -0.728 0.000 0.922 88 L HN 0.239 nan 8.230 nan 0.000 0.445 89 K N 0.193 120.540 120.400 -0.087 0.000 2.283 89 K HA -0.033 4.288 4.320 0.001 0.000 0.202 89 K C 1.926 178.587 176.600 0.102 0.000 1.048 89 K CA 1.049 57.359 56.287 0.038 0.000 0.948 89 K CB -0.166 32.349 32.500 0.025 0.000 0.742 89 K HN 0.243 nan 8.250 nan 0.000 0.458 90 A N -0.090 122.789 122.820 0.099 0.000 2.169 90 A HA 0.025 4.346 4.320 0.001 0.000 0.212 90 A C 1.771 179.419 177.584 0.108 0.000 1.153 90 A CA 0.339 52.438 52.037 0.103 0.000 0.756 90 A CB -0.310 18.764 19.000 0.124 0.000 0.813 90 A HN 0.234 nan 8.150 nan 0.000 0.471 91 L N -0.076 121.237 121.223 0.151 0.000 1.994 91 L HA -0.109 4.232 4.340 0.001 0.000 0.208 91 L C 2.355 179.272 176.870 0.077 0.000 1.071 91 L CA 2.059 56.998 54.840 0.166 0.000 0.745 91 L CB -0.694 41.510 42.059 0.242 0.000 0.892 91 L HN 0.150 nan 8.230 nan 0.000 0.431 92 V N 0.364 120.304 119.914 0.044 0.000 2.287 92 V HA -0.195 3.926 4.120 0.001 0.000 0.248 92 V C -0.040 176.053 176.094 -0.002 0.000 1.053 92 V CA 2.280 64.569 62.300 -0.020 0.000 1.027 92 V CB -1.811 29.984 31.823 -0.047 0.000 0.646 92 V HN 0.362 nan 8.190 nan 0.000 0.447 93 P HA -0.146 nan 4.420 nan 0.000 0.216 93 P C 1.894 179.192 177.300 -0.002 0.000 1.150 93 P CA 1.123 64.232 63.100 0.014 0.000 0.837 93 P CB -0.059 31.656 31.700 0.026 0.000 0.786 94 L N -0.812 120.394 121.223 -0.029 0.000 2.017 94 L HA -0.140 4.201 4.340 0.001 0.000 0.208 94 L C 2.085 178.926 176.870 -0.050 0.000 1.073 94 L CA 1.844 56.615 54.840 -0.115 0.000 0.745 94 L CB -1.357 40.571 42.059 -0.219 0.000 0.894 94 L HN -0.131 nan 8.230 nan 0.000 0.432 95 L N -0.607 120.617 121.223 0.003 0.000 2.131 95 L HA -0.212 4.129 4.340 0.001 0.000 0.210 95 L C 2.596 179.493 176.870 0.046 0.000 1.092 95 L CA 1.377 56.243 54.840 0.043 0.000 0.759 95 L CB -0.684 41.395 42.059 0.033 0.000 0.903 95 L HN 0.306 nan 8.230 nan 0.000 0.435 96 K N 0.156 120.572 120.400 0.027 0.000 2.062 96 K HA -0.095 4.225 4.320 0.001 0.000 0.205 96 K C 2.128 178.769 176.600 0.067 0.000 1.051 96 K CA 1.024 57.331 56.287 0.033 0.000 0.941 96 K CB -0.167 32.344 32.500 0.020 0.000 0.719 96 K HN 0.248 nan 8.250 nan 0.000 0.440 97 L N 0.727 122.004 121.223 0.090 0.000 2.046 97 L HA -0.171 4.170 4.340 0.001 0.000 0.208 97 L C 2.620 179.608 176.870 0.196 0.000 1.077 97 L CA 1.134 56.087 54.840 0.188 0.000 0.747 97 L CB -0.614 41.507 42.059 0.103 0.000 0.896 97 L HN 0.197 nan 8.230 nan 0.000 0.432 98 A N -0.047 122.850 122.820 0.129 0.000 1.972 98 A HA -0.234 4.087 4.320 0.001 0.000 0.219 98 A C 2.335 180.004 177.584 0.142 0.000 1.169 98 A CA 1.777 53.923 52.037 0.182 0.000 0.635 98 A CB -0.403 18.742 19.000 0.242 0.000 0.810 98 A HN 0.290 nan 8.150 nan 0.000 0.446 99 R N 0.373 120.936 120.500 0.104 0.000 2.055 99 R HA -0.054 4.287 4.340 0.001 0.000 0.226 99 R C 1.357 177.649 176.300 -0.014 0.000 1.135 99 R CA 1.940 58.072 56.100 0.054 0.000 0.959 99 R CB -0.652 29.676 30.300 0.045 0.000 0.854 99 R HN 0.423 nan 8.270 nan 0.000 0.431 100 D N -0.745 119.637 120.400 -0.030 0.000 2.097 100 D HA -0.147 4.494 4.640 0.001 0.000 0.197 100 D C 1.784 177.933 176.300 -0.252 0.000 0.984 100 D CA 1.553 55.457 54.000 -0.160 0.000 0.826 100 D CB -0.298 40.364 40.800 -0.229 0.000 0.973 100 D HN 0.306 nan 8.370 nan 0.000 0.460 101 Y N 0.476 120.747 120.300 -0.050 0.000 2.301 101 Y HA 0.064 4.615 4.550 0.001 0.000 0.295 101 Y C 2.561 178.389 175.900 -0.120 0.000 1.119 101 Y CA 0.797 58.859 58.100 -0.062 0.000 1.162 101 Y CB 0.141 38.579 38.460 -0.036 0.000 1.046 101 Y HN -0.138 nan 8.280 nan 0.000 0.538 102 S N -1.704 113.971 115.700 -0.042 0.000 2.492 102 S HA 0.218 4.689 4.470 0.001 0.000 0.218 102 S C 1.675 175.965 174.600 -0.517 0.000 1.016 102 S CA 0.629 58.618 58.200 -0.352 0.000 0.916 102 S CB 0.259 63.125 63.200 -0.555 0.000 0.791 102 S HN 0.635 nan 8.310 nan 0.000 0.513 103 G N 1.377 110.010 108.800 -0.278 0.000 2.143 103 G HA2 -0.256 3.704 3.960 0.001 0.000 0.249 103 G HA3 -0.256 3.704 3.960 0.001 0.000 0.249 103 G C -0.004 174.847 174.900 -0.081 0.000 0.981 103 G CA -0.392 44.603 45.100 -0.176 0.000 0.665 103 G HN 0.505 nan 8.290 nan 0.000 0.528 104 F N 1.751 121.732 119.950 0.051 0.000 2.472 104 F HA 0.325 4.853 4.527 0.001 0.000 0.364 104 F C 1.548 177.378 175.800 0.050 0.000 1.090 104 F CA -0.082 57.952 58.000 0.055 0.000 1.188 104 F CB 0.837 39.880 39.000 0.071 0.000 1.105 104 F HN 0.258 nan 8.300 nan 0.000 0.536 105 D N 0.220 120.767 120.400 0.245 0.000 2.449 105 D HA 0.022 4.663 4.640 0.001 0.000 0.210 105 D C 0.130 176.508 176.300 0.131 0.000 1.094 105 D CA 0.212 54.300 54.000 0.147 0.000 0.846 105 D CB 0.437 41.297 40.800 0.100 0.000 1.003 105 D HN 0.393 nan 8.370 nan 0.000 0.504 106 S N 0.008 115.786 115.700 0.130 0.000 2.599 106 S HA 0.664 5.134 4.470 0.001 0.000 0.287 106 S C -0.547 174.087 174.600 0.057 0.000 1.105 106 S CA -0.924 57.330 58.200 0.090 0.000 0.899 106 S CB 2.023 65.253 63.200 0.050 0.000 1.100 106 S HN 0.113 nan 8.310 nan 0.000 0.482 107 I N 1.966 122.576 120.570 0.066 0.000 2.354 107 I HA 0.328 4.499 4.170 0.001 0.000 0.292 107 I C 1.414 177.459 176.117 -0.120 0.000 0.989 107 I CA -0.534 60.797 61.300 0.052 0.000 1.188 107 I CB 1.818 39.940 38.000 0.204 0.000 1.342 107 I HN 0.896 nan 8.210 nan 0.000 0.457 108 Q N 4.465 124.197 119.800 -0.114 0.000 2.137 108 Q HA -0.015 4.325 4.340 0.001 0.000 0.198 108 Q C 0.070 176.008 176.000 -0.104 0.000 0.960 108 Q CA 0.831 56.527 55.803 -0.179 0.000 0.847 108 Q CB 0.497 29.191 28.738 -0.074 0.000 0.915 108 Q HN 0.812 nan 8.270 nan 0.000 0.448 109 S N -1.407 114.327 115.700 0.056 0.000 2.543 109 S HA 0.545 5.015 4.470 0.001 0.000 0.274 109 S C -1.379 173.245 174.600 0.039 0.000 1.149 109 S CA -0.996 57.267 58.200 0.106 0.000 0.866 109 S CB 1.278 64.546 63.200 0.113 0.000 1.111 109 S HN 0.260 nan 8.310 nan 0.000 0.457 110 F N 1.805 121.540 119.950 -0.359 0.000 2.574 110 F HA 0.810 5.338 4.527 0.001 0.000 0.313 110 F C -2.301 173.185 175.800 -0.524 0.000 1.130 110 F CA -0.912 56.912 58.000 -0.294 0.000 0.936 110 F CB 1.312 40.159 39.000 -0.254 0.000 1.219 110 F HN 0.695 nan 8.300 nan 0.000 0.445 111 F N 6.369 125.963 119.950 -0.594 0.000 2.557 111 F HA 0.398 4.926 4.527 0.001 0.000 0.316 111 F C -1.592 173.939 175.800 -0.449 0.000 1.141 111 F CA -0.989 56.795 58.000 -0.360 0.000 0.922 111 F CB 1.805 40.661 39.000 -0.240 0.000 1.194 111 F HN 0.439 nan 8.300 nan 0.000 0.443 112 Y N 3.196 123.457 120.300 -0.064 0.000 2.338 112 Y HA 0.696 5.247 4.550 0.001 0.000 0.333 112 Y C -0.748 175.191 175.900 0.065 0.000 0.968 112 Y CA -0.818 57.291 58.100 0.015 0.000 1.123 112 Y CB 1.595 40.161 38.460 0.178 0.000 1.165 112 Y HN 0.626 nan 8.280 nan 0.000 0.452 113 S N 5.904 121.144 115.700 -0.767 0.000 2.596 113 S HA 0.967 5.438 4.470 0.001 0.000 0.270 113 S C -1.406 172.839 174.600 -0.592 0.000 1.155 113 S CA -1.158 56.621 58.200 -0.702 0.000 0.827 113 S CB 2.779 65.655 63.200 -0.540 0.000 1.130 113 S HN 1.027 nan 8.310 nan 0.000 0.467 114 R N 0.015 120.236 120.500 -0.466 0.000 2.728 114 R HA 0.500 4.841 4.340 0.001 0.000 0.259 114 R C -1.594 174.644 176.300 -0.103 0.000 1.057 114 R CA -1.038 54.940 56.100 -0.204 0.000 0.908 114 R CB 1.044 31.160 30.300 -0.306 0.000 1.259 114 R HN 0.744 nan 8.270 nan 0.000 0.472 115 K N 1.534 121.974 120.400 0.067 0.000 2.138 115 K HA 0.111 4.432 4.320 0.001 0.000 0.251 115 K C -0.405 176.089 176.600 -0.177 0.000 1.015 115 K CA -0.296 56.039 56.287 0.080 0.000 0.917 115 K CB 0.540 33.151 32.500 0.186 0.000 1.021 115 K HN 0.798 nan 8.250 nan 0.000 0.485 116 N N 0.802 119.409 118.700 -0.156 0.000 2.454 116 N HA 0.006 4.747 4.740 0.001 0.000 0.254 116 N C -0.775 174.674 175.510 -0.102 0.000 1.228 116 N CA -0.258 52.711 53.050 -0.136 0.000 0.900 116 N CB 0.307 38.758 38.487 -0.059 0.000 1.089 116 N HN 0.231 nan 8.380 nan 0.000 0.449 117 F N 0.721 120.699 119.950 0.048 0.000 2.406 117 F HA 0.155 4.683 4.527 0.001 0.000 0.327 117 F C 1.880 177.654 175.800 -0.043 0.000 1.153 117 F CA -0.853 57.130 58.000 -0.029 0.000 1.218 117 F CB 0.711 39.688 39.000 -0.039 0.000 1.215 117 F HN 0.464 nan 8.300 nan 0.000 0.570 118 M N 0.500 120.183 119.600 0.139 0.000 2.193 118 M HA -0.030 4.451 4.480 0.001 0.000 0.265 118 M C 0.182 176.463 176.300 -0.031 0.000 1.071 118 M CA 1.762 57.083 55.300 0.035 0.000 1.140 118 M CB 0.011 32.607 32.600 -0.006 0.000 1.369 118 M HN 0.362 nan 8.290 nan 0.000 0.423 119 K N -0.307 120.013 120.400 -0.134 0.000 2.687 119 K HA 0.248 4.569 4.320 0.001 0.000 0.197 119 K C -2.231 174.215 176.600 -0.255 0.000 1.049 119 K CA -1.311 54.793 56.287 -0.306 0.000 1.030 119 K CB 1.326 33.379 32.500 -0.746 0.000 1.261 119 K HN -0.162 nan 8.250 nan 0.000 0.565 120 P HA -0.245 nan 4.420 nan 0.000 0.217 120 P C 1.373 178.693 177.300 0.034 0.000 1.148 120 P CA 1.305 64.459 63.100 0.091 0.000 0.828 120 P CB 0.264 32.069 31.700 0.175 0.000 0.783 121 S N -1.729 113.990 115.700 0.031 0.000 2.419 121 S HA -0.222 4.248 4.470 0.001 0.000 0.233 121 S C 1.708 176.418 174.600 0.184 0.000 1.016 121 S CA 1.188 59.453 58.200 0.109 0.000 0.974 121 S CB -1.467 61.815 63.200 0.137 0.000 0.786 121 S HN 0.227 nan 8.310 nan 0.000 0.492 122 H N 1.647 120.667 119.070 -0.084 0.000 2.495 122 H HA 0.264 4.820 4.556 0.001 0.000 0.287 122 H C 0.820 176.066 175.328 -0.137 0.000 1.033 122 H CA 0.651 56.629 56.048 -0.116 0.000 1.307 122 H CB -0.431 29.236 29.762 -0.159 0.000 1.401 122 H HN 0.479 nan 8.280 nan 0.000 0.555 123 Q N 0.737 120.512 119.800 -0.043 0.000 2.352 123 Q HA 0.322 4.663 4.340 0.001 0.000 0.260 123 Q C 0.831 176.834 176.000 0.005 0.000 0.976 123 Q CA 0.070 55.819 55.803 -0.090 0.000 0.881 123 Q CB 1.337 29.982 28.738 -0.155 0.000 1.235 123 Q HN 0.392 nan 8.270 nan 0.000 0.419 124 G N 0.770 109.580 108.800 0.017 0.000 2.521 124 G HA2 0.276 4.236 3.960 0.001 0.000 0.323 124 G HA3 0.276 4.236 3.960 0.001 0.000 0.323 124 G C -1.146 173.799 174.900 0.075 0.000 1.211 124 G CA -0.582 44.551 45.100 0.054 0.000 0.979 124 G HN 0.559 nan 8.290 nan 0.000 0.490 125 Y N 1.413 121.694 120.300 -0.032 0.000 2.712 125 Y HA 0.225 4.776 4.550 0.001 0.000 0.333 125 Y C -1.271 174.530 175.900 -0.166 0.000 1.225 125 Y CA -0.844 57.205 58.100 -0.084 0.000 1.499 125 Y CB 1.285 39.710 38.460 -0.058 0.000 1.288 125 Y HN 0.253 nan 8.280 nan 0.000 0.575 126 P HA 0.097 nan 4.420 nan 0.000 0.254 126 P C -0.642 176.138 177.300 -0.866 0.000 1.620 126 P CA 0.449 62.665 63.100 -1.472 0.000 1.050 126 P CB 0.158 30.735 31.700 -1.870 0.000 1.539 127 H N -0.042 118.859 119.070 -0.282 0.000 2.488 127 H HA 0.309 4.866 4.556 0.001 0.000 0.294 127 H C 1.354 176.711 175.328 0.047 0.000 1.088 127 H CA -0.178 55.832 56.048 -0.063 0.000 1.086 127 H CB 0.321 30.099 29.762 0.027 0.000 1.569 127 H HN 0.183 nan 8.280 nan 0.000 0.548 128 R N 1.064 121.607 120.500 0.071 0.000 2.189 128 R HA -0.039 4.302 4.340 0.001 0.000 0.218 128 R C -0.133 176.239 176.300 0.119 0.000 1.074 128 R CA 0.786 56.946 56.100 0.099 0.000 0.991 128 R CB 0.166 30.512 30.300 0.077 0.000 0.883 128 R HN 0.479 nan 8.270 nan 0.000 0.457 129 N N -3.486 115.266 118.700 0.087 0.000 3.265 129 N HA -0.059 4.681 4.740 0.001 0.000 0.235 129 N C -0.314 175.197 175.510 0.001 0.000 1.343 129 N CA -0.697 52.387 53.050 0.057 0.000 0.904 129 N CB -0.124 38.384 38.487 0.035 0.000 1.492 129 N HN -0.265 nan 8.380 nan 0.000 0.504 130 F N 0.504 120.259 119.950 -0.325 0.000 2.216 130 F HA -0.054 4.474 4.527 0.001 0.000 0.300 130 F C 2.349 178.014 175.800 -0.226 0.000 1.085 130 F CA 1.710 59.456 58.000 -0.424 0.000 1.326 130 F CB -0.143 38.254 39.000 -1.007 0.000 1.027 130 F HN 0.787 nan 8.300 nan 0.000 0.497 131 Q N 0.776 120.447 119.800 -0.214 0.000 2.084 131 Q HA -0.240 4.101 4.340 0.001 0.000 0.202 131 Q C 2.229 178.098 176.000 -0.218 0.000 0.978 131 Q CA 2.191 57.860 55.803 -0.224 0.000 0.844 131 Q CB -0.520 28.158 28.738 -0.099 0.000 0.898 131 Q HN 0.616 nan 8.270 nan 0.000 0.426 132 E N -0.310 119.792 120.200 -0.162 0.000 2.077 132 E HA -0.213 4.138 4.350 0.001 0.000 0.193 132 E C 1.646 178.090 176.600 -0.259 0.000 0.989 132 E CA 1.252 57.562 56.400 -0.150 0.000 0.800 132 E CB 0.002 29.634 29.700 -0.114 0.000 0.746 132 E HN 0.525 nan 8.360 nan 0.000 0.452 133 E N 0.289 120.294 120.200 -0.325 0.000 2.106 133 E HA -0.164 4.187 4.350 0.001 0.000 0.192 133 E C 2.171 178.510 176.600 -0.436 0.000 0.984 133 E CA 1.066 57.223 56.400 -0.404 0.000 0.806 133 E CB -0.041 29.529 29.700 -0.217 0.000 0.750 133 E HN 0.376 nan 8.360 nan 0.000 0.458 134 I N 1.285 121.538 120.570 -0.529 0.000 2.179 134 I HA -0.283 3.887 4.170 0.001 0.000 0.242 134 I C 2.199 178.186 176.117 -0.217 0.000 1.088 134 I CA 1.370 62.425 61.300 -0.408 0.000 1.357 134 I CB -0.275 37.477 38.000 -0.414 0.000 1.051 134 I HN 0.112 nan 8.210 nan 0.000 0.409 135 E N 0.330 120.425 120.200 -0.173 0.000 2.110 135 E HA -0.254 4.097 4.350 0.001 0.000 0.193 135 E C 2.072 178.611 176.600 -0.102 0.000 0.988 135 E CA 1.331 57.669 56.400 -0.103 0.000 0.804 135 E CB -0.204 29.457 29.700 -0.065 0.000 0.745 135 E HN 0.421 nan 8.360 nan 0.000 0.458 136 F N 1.238 121.023 119.950 -0.275 0.000 2.102 136 F HA -0.183 4.345 4.527 0.001 0.000 0.298 136 F C 1.918 177.531 175.800 -0.311 0.000 1.105 136 F CA 1.292 59.118 58.000 -0.290 0.000 1.239 136 F CB 0.004 38.749 39.000 -0.425 0.000 0.991 136 F HN -0.085 nan 8.300 nan 0.000 0.474 137 L N 0.094 121.209 121.223 -0.180 0.000 2.141 137 L HA -0.209 4.132 4.340 0.001 0.000 0.209 137 L C 2.043 178.799 176.870 -0.190 0.000 1.094 137 L CA 0.856 55.508 54.840 -0.314 0.000 0.763 137 L CB -0.755 40.797 42.059 -0.844 0.000 0.908 137 L HN 0.130 nan 8.230 nan 0.000 0.437 138 N N 0.272 118.906 118.700 -0.111 0.000 2.289 138 N HA -0.125 4.616 4.740 0.001 0.000 0.184 138 N C 1.774 177.213 175.510 -0.119 0.000 1.016 138 N CA 1.304 54.343 53.050 -0.018 0.000 0.872 138 N CB -0.126 38.353 38.487 -0.014 0.000 0.973 138 N HN 0.306 nan 8.380 nan 0.000 0.433 139 A N 0.130 122.813 122.820 -0.229 0.000 2.066 139 A HA 0.059 4.379 4.320 0.001 0.000 0.218 139 A C 2.118 179.502 177.584 -0.334 0.000 1.157 139 A CA 0.603 52.477 52.037 -0.272 0.000 0.670 139 A CB -0.196 18.597 19.000 -0.344 0.000 0.804 139 A HN 0.207 nan 8.150 nan 0.000 0.453 140 I N -2.587 117.718 120.570 -0.441 0.000 2.810 140 I HA 0.139 4.310 4.170 0.001 0.000 0.262 140 I C 0.027 175.746 176.117 -0.663 0.000 1.131 140 I CA 0.308 61.224 61.300 -0.638 0.000 1.453 140 I CB 0.076 37.518 38.000 -0.929 0.000 1.161 140 I HN 0.157 nan 8.210 nan 0.000 0.444 141 F N 1.653 121.500 119.950 -0.171 0.000 2.480 141 F HA 0.356 4.884 4.527 0.001 0.000 0.329 141 F C -1.608 174.137 175.800 -0.092 0.000 1.091 141 F CA -1.836 56.087 58.000 -0.127 0.000 0.972 141 F CB 1.052 39.972 39.000 -0.134 0.000 1.150 141 F HN -0.221 nan 8.300 nan 0.000 0.467 142 P HA 0.005 nan 4.420 nan 0.000 0.245 142 P C -0.207 177.076 177.300 -0.027 0.000 1.199 142 P CA 0.618 63.729 63.100 0.018 0.000 0.807 142 P CB 0.322 32.026 31.700 0.006 0.000 1.002 143 N N 0.179 118.839 118.700 -0.067 0.000 2.535 143 N HA 0.174 4.915 4.740 0.001 0.000 0.294 143 N C 0.441 175.789 175.510 -0.271 0.000 1.408 143 N CA -0.511 52.424 53.050 -0.191 0.000 0.927 143 N CB -0.361 37.942 38.487 -0.306 0.000 1.276 143 N HN -0.151 nan 8.380 nan 0.000 0.505 144 G N -0.304 108.376 108.800 -0.198 0.000 2.467 144 G HA2 0.555 4.516 3.960 0.001 0.000 0.257 144 G HA3 0.555 4.516 3.960 0.001 0.000 0.257 144 G C -0.782 173.759 174.900 -0.598 0.000 1.227 144 G CA -0.431 44.390 45.100 -0.465 0.000 0.835 144 G HN 0.495 nan 8.290 nan 0.000 0.556 145 A N 0.778 123.097 122.820 -0.835 0.000 2.385 145 A HA 0.786 5.106 4.320 0.001 0.000 0.290 145 A C -0.012 177.129 177.584 -0.738 0.000 1.094 145 A CA -0.076 51.561 52.037 -0.667 0.000 0.729 145 A CB 1.211 19.921 19.000 -0.484 0.000 1.194 145 A HN 1.740 nan 8.150 nan 0.000 0.442 146 A N 2.142 124.563 122.820 -0.664 0.000 2.317 146 A HA 0.858 5.179 4.320 0.001 0.000 0.327 146 A C -1.126 176.154 177.584 -0.506 0.000 1.178 146 A CA -0.303 51.550 52.037 -0.307 0.000 0.817 146 A CB 0.486 19.468 19.000 -0.031 0.000 1.189 146 A HN 0.805 nan 8.150 nan 0.000 0.489 147 Y N -0.397 119.930 120.300 0.044 0.000 2.576 147 Y HA 0.605 5.156 4.550 0.001 0.000 0.346 147 Y C -0.031 175.827 175.900 -0.070 0.000 1.018 147 Y CA -0.804 57.272 58.100 -0.040 0.000 1.050 147 Y CB 2.208 40.581 38.460 -0.146 0.000 1.280 147 Y HN 0.782 nan 8.280 nan 0.000 0.474 148 C N 4.800 124.148 119.300 0.079 0.000 2.381 148 C HA 0.700 5.161 4.460 0.001 0.000 0.328 148 C C -1.258 173.626 174.990 -0.176 0.000 1.190 148 C CA -0.793 58.155 59.018 -0.116 0.000 1.369 148 C CB -0.790 26.946 27.740 -0.006 0.000 2.029 148 C HN 0.705 nan 8.230 nan 0.000 0.448 149 M N 5.604 125.004 119.600 -0.332 0.000 2.268 149 M HA 0.596 5.077 4.480 0.001 0.000 0.344 149 M C 0.665 176.444 176.300 -0.868 0.000 1.106 149 M CA 0.560 55.619 55.300 -0.402 0.000 1.010 149 M CB 0.863 33.334 32.600 -0.216 0.000 1.649 149 M HN 1.214 nan 8.290 nan 0.000 0.443 150 G N 3.284 111.750 108.800 -0.558 0.000 2.610 150 G HA2 -0.144 3.817 3.960 0.001 0.000 0.304 150 G HA3 -0.144 3.817 3.960 0.001 0.000 0.304 150 G C -0.886 173.892 174.900 -0.204 0.000 1.309 150 G CA -1.047 43.810 45.100 -0.405 0.000 0.906 150 G HN 0.716 nan 8.290 nan 0.000 0.521 151 R N 0.288 120.734 120.500 -0.090 0.000 2.351 151 R HA 0.325 4.666 4.340 0.001 0.000 0.318 151 R C 1.948 178.195 176.300 -0.088 0.000 1.055 151 R CA -0.021 56.044 56.100 -0.057 0.000 0.968 151 R CB 0.319 30.614 30.300 -0.008 0.000 0.974 151 R HN 0.565 nan 8.270 nan 0.000 0.439 152 M N 2.192 121.752 119.600 -0.067 0.000 2.149 152 M HA -0.219 4.262 4.480 0.001 0.000 0.261 152 M C 1.180 177.481 176.300 0.001 0.000 1.064 152 M CA 1.960 57.236 55.300 -0.040 0.000 1.102 152 M CB -0.360 32.250 32.600 0.016 0.000 1.369 152 M HN 0.647 nan 8.290 nan 0.000 0.408 153 N N -1.118 117.587 118.700 0.008 0.000 2.295 153 N HA 0.123 4.864 4.740 0.001 0.000 0.221 153 N C 0.207 175.730 175.510 0.022 0.000 1.129 153 N CA -0.436 52.629 53.050 0.024 0.000 0.836 153 N CB 0.564 39.067 38.487 0.027 0.000 1.040 153 N HN 0.021 nan 8.380 nan 0.000 0.494 154 S N -0.284 115.422 115.700 0.009 0.000 3.497 154 S HA 0.141 4.612 4.470 0.001 0.000 0.319 154 S C -1.785 172.824 174.600 0.014 0.000 1.195 154 S CA -0.757 57.456 58.200 0.022 0.000 1.118 154 S CB 0.100 63.317 63.200 0.027 0.000 1.495 154 S HN 0.227 nan 8.310 nan 0.000 0.655 155 D N 1.316 121.745 120.400 0.048 0.000 2.358 155 D HA 0.437 5.078 4.640 0.001 0.000 0.258 155 D C 0.039 176.380 176.300 0.068 0.000 1.223 155 D CA 0.393 54.443 54.000 0.083 0.000 0.886 155 D CB 0.061 40.942 40.800 0.134 0.000 1.120 155 D HN 0.717 nan 8.370 nan 0.000 0.482 156 C N 1.439 120.693 119.300 -0.075 0.000 3.285 156 C HA 0.799 5.260 4.460 0.001 0.000 0.320 156 C C -1.673 173.103 174.990 -0.357 0.000 1.411 156 C CA -1.219 57.580 59.018 -0.366 0.000 1.429 156 C CB 0.570 27.999 27.740 -0.519 0.000 1.812 156 C HN 0.724 nan 8.230 nan 0.000 0.454 157 W N 1.188 121.981 121.300 -0.845 0.000 2.715 157 W HA 0.680 5.341 4.660 0.001 0.000 0.331 157 W C -1.839 174.257 176.519 -0.704 0.000 1.031 157 W CA -1.072 55.907 57.345 -0.610 0.000 1.237 157 W CB 1.003 30.272 29.460 -0.319 0.000 1.378 157 W HN 0.788 nan 8.180 nan 0.000 0.454 158 Y N 6.401 126.163 120.300 -0.897 0.000 2.323 158 Y HA 0.610 5.161 4.550 0.001 0.000 0.331 158 Y C -0.220 174.892 175.900 -1.314 0.000 1.092 158 Y CA -1.103 56.260 58.100 -1.228 0.000 1.150 158 Y CB 1.588 39.001 38.460 -1.746 0.000 1.200 158 Y HN 0.270 nan 8.280 nan 0.000 0.472 159 L N 4.552 125.342 121.223 -0.722 0.000 2.436 159 L HA 0.494 4.835 4.340 0.001 0.000 0.268 159 L C -2.165 174.811 176.870 0.176 0.000 0.974 159 L CA -0.962 53.588 54.840 -0.484 0.000 0.826 159 L CB 1.485 43.040 42.059 -0.840 0.000 1.291 159 L HN 0.618 nan 8.230 nan 0.000 0.406 160 Y N 3.684 124.110 120.300 0.209 0.000 2.331 160 Y HA 0.712 5.263 4.550 0.001 0.000 0.334 160 Y C -0.506 175.551 175.900 0.261 0.000 0.960 160 Y CA -0.097 58.186 58.100 0.306 0.000 1.130 160 Y CB 1.799 40.521 38.460 0.436 0.000 1.164 160 Y HN 0.792 nan 8.280 nan 0.000 0.458 161 T N 5.525 120.088 114.554 0.016 0.000 2.838 161 T HA 0.594 4.945 4.350 0.001 0.000 0.292 161 T C -1.581 173.033 174.700 -0.143 0.000 1.113 161 T CA -0.691 61.463 62.100 0.089 0.000 1.008 161 T CB 0.934 69.930 68.868 0.215 0.000 1.259 161 T HN 0.594 nan 8.240 nan 0.000 0.520 162 L N 2.299 123.464 121.223 -0.097 0.000 2.322 162 L HA 0.502 4.843 4.340 0.001 0.000 0.279 162 L C -0.545 176.117 176.870 -0.346 0.000 1.036 162 L CA -0.901 53.722 54.840 -0.362 0.000 0.807 162 L CB 1.484 43.218 42.059 -0.542 0.000 1.226 162 L HN 0.628 nan 8.230 nan 0.000 0.433 163 D N 2.260 122.368 120.400 -0.486 0.000 2.396 163 D HA 0.395 5.036 4.640 0.001 0.000 0.225 163 D C -0.827 175.215 176.300 -0.430 0.000 1.121 163 D CA 0.030 53.854 54.000 -0.293 0.000 0.853 163 D CB 0.455 41.136 40.800 -0.198 0.000 1.043 163 D HN 0.043 nan 8.370 nan 0.000 0.500 175 Q N 1.022 120.789 119.800 -0.056 0.000 2.426 175 Q HA 0.670 5.011 4.340 0.001 0.000 0.278 175 Q C -1.624 174.360 176.000 -0.027 0.000 1.007 175 Q CA -0.676 55.051 55.803 -0.127 0.000 0.850 175 Q CB 1.567 30.250 28.738 -0.092 0.000 1.427 175 Q HN 0.317 nan 8.270 nan 0.000 0.391 176 T N 1.956 116.490 114.554 -0.032 0.000 2.971 176 T HA 0.571 4.922 4.350 0.001 0.000 0.304 176 T C -1.269 173.317 174.700 -0.191 0.000 1.038 176 T CA -0.550 61.508 62.100 -0.071 0.000 1.007 176 T CB 1.302 70.192 68.868 0.035 0.000 1.055 176 T HN 0.563 nan 8.240 nan 0.000 0.451 177 L N 2.754 123.816 121.223 -0.268 0.000 2.365 177 L HA 0.729 5.070 4.340 0.001 0.000 0.273 177 L C -0.832 175.954 176.870 -0.141 0.000 1.000 177 L CA -0.181 54.474 54.840 -0.308 0.000 0.819 177 L CB 1.573 43.333 42.059 -0.498 0.000 1.284 177 L HN 0.625 nan 8.230 nan 0.000 0.418 178 E N 5.424 125.545 120.200 -0.132 0.000 2.272 178 E HA 0.546 4.897 4.350 0.001 0.000 0.269 178 E C -1.366 175.209 176.600 -0.041 0.000 0.877 178 E CA -0.533 55.839 56.400 -0.047 0.000 0.755 178 E CB 2.644 32.290 29.700 -0.089 0.000 1.192 178 E HN 0.514 nan 8.360 nan 0.000 0.422 179 I N 3.884 124.483 120.570 0.048 0.000 2.439 179 I HA 0.279 4.450 4.170 0.001 0.000 0.283 179 I C -0.906 175.180 176.117 -0.051 0.000 1.023 179 I CA -0.537 60.751 61.300 -0.019 0.000 1.100 179 I CB 0.965 38.892 38.000 -0.121 0.000 1.238 179 I HN 0.274 nan 8.210 nan 0.000 0.445 180 L N 6.911 128.109 121.223 -0.042 0.000 2.294 180 L HA 0.601 4.942 4.340 0.001 0.000 0.283 180 L C -0.423 176.376 176.870 -0.117 0.000 1.015 180 L CA -0.365 54.395 54.840 -0.132 0.000 0.831 180 L CB 1.141 43.232 42.059 0.055 0.000 1.217 180 L HN 0.541 nan 8.230 nan 0.000 0.420 181 M N 2.028 121.430 119.600 -0.330 0.000 2.472 181 M HA 0.592 5.073 4.480 0.001 0.000 0.331 181 M C -0.354 175.855 176.300 -0.150 0.000 1.170 181 M CA -0.134 55.072 55.300 -0.157 0.000 1.009 181 M CB 2.302 34.775 32.600 -0.211 0.000 1.672 181 M HN 0.486 nan 8.290 nan 0.000 0.453 182 S N 0.068 115.817 115.700 0.082 0.000 2.697 182 S HA 0.410 4.881 4.470 0.001 0.000 0.289 182 S C -0.925 173.773 174.600 0.163 0.000 1.149 182 S CA -1.010 57.291 58.200 0.170 0.000 0.850 182 S CB 1.679 65.033 63.200 0.257 0.000 1.151 182 S HN 0.791 nan 8.310 nan 0.000 0.491 183 E N 0.443 120.739 120.200 0.159 0.000 2.252 183 E HA -0.207 4.144 4.350 0.001 0.000 0.218 183 E C -0.917 175.762 176.600 0.132 0.000 1.253 183 E CA 0.105 56.587 56.400 0.137 0.000 0.705 183 E CB -1.621 28.162 29.700 0.138 0.000 1.172 183 E HN 0.324 nan 8.360 nan 0.000 0.369 184 L N 0.467 121.764 121.223 0.122 0.000 2.464 184 L HA 0.156 4.497 4.340 0.001 0.000 0.264 184 L C 0.964 177.907 176.870 0.122 0.000 1.199 184 L CA -0.279 54.639 54.840 0.130 0.000 0.818 184 L CB 0.284 42.420 42.059 0.129 0.000 1.102 184 L HN 0.069 nan 8.230 nan 0.000 0.473 185 D N 1.813 122.288 120.400 0.125 0.000 2.434 185 D HA 0.041 4.681 4.640 0.001 0.000 0.252 185 D C -1.726 174.637 176.300 0.105 0.000 1.185 185 D CA -1.486 52.573 54.000 0.098 0.000 0.886 185 D CB 1.224 42.074 40.800 0.084 0.000 1.148 185 D HN 0.180 nan 8.370 nan 0.000 0.483 186 P HA -0.177 nan 4.420 nan 0.000 0.216 186 P C 0.899 178.242 177.300 0.073 0.000 1.150 186 P CA 1.916 65.063 63.100 0.078 0.000 0.843 186 P CB 0.130 31.856 31.700 0.042 0.000 0.787 187 A N -0.939 121.910 122.820 0.049 0.000 1.933 187 A HA -0.141 4.180 4.320 0.001 0.000 0.218 187 A C 2.265 179.875 177.584 0.043 0.000 1.175 187 A CA 1.709 53.762 52.037 0.026 0.000 0.628 187 A CB -1.560 17.445 19.000 0.009 0.000 0.814 187 A HN 0.053 nan 8.150 nan 0.000 0.444 188 V N -0.242 119.725 119.914 0.089 0.000 2.379 188 V HA -0.214 3.907 4.120 0.001 0.000 0.245 188 V C 2.571 178.820 176.094 0.259 0.000 1.044 188 V CA 1.707 64.090 62.300 0.137 0.000 1.036 188 V CB -0.645 31.287 31.823 0.183 0.000 0.664 188 V HN 0.475 nan 8.190 nan 0.000 0.453 189 M N 0.041 119.823 119.600 0.303 0.000 2.279 189 M HA -0.163 4.318 4.480 0.001 0.000 0.264 189 M C 1.946 178.511 176.300 0.442 0.000 1.062 189 M CA 1.543 57.106 55.300 0.437 0.000 1.099 189 M CB -1.371 31.421 32.600 0.320 0.000 1.394 189 M HN 0.434 nan 8.290 nan 0.000 0.426 190 D N 0.396 120.939 120.400 0.237 0.000 2.182 190 D HA -0.186 4.455 4.640 0.001 0.000 0.201 190 D C 1.884 178.250 176.300 0.110 0.000 0.986 190 D CA 1.190 55.277 54.000 0.145 0.000 0.847 190 D CB 0.103 40.887 40.800 -0.026 0.000 0.942 190 D HN 0.461 nan 8.370 nan 0.000 0.467 191 Q N -1.135 118.592 119.800 -0.121 0.000 2.291 191 Q HA -0.116 4.224 4.340 0.001 0.000 0.206 191 Q C 0.681 176.361 176.000 -0.532 0.000 0.976 191 Q CA 0.705 56.244 55.803 -0.440 0.000 0.875 191 Q CB -0.092 28.139 28.738 -0.845 0.000 0.927 191 Q HN 0.446 nan 8.270 nan 0.000 0.450 192 F N -0.770 119.281 119.950 0.168 0.000 2.713 192 F HA 0.209 4.737 4.527 0.001 0.000 0.294 192 F C -0.402 175.452 175.800 0.090 0.000 1.152 192 F CA -0.494 57.581 58.000 0.125 0.000 1.385 192 F CB 0.228 39.279 39.000 0.084 0.000 0.981 192 F HN -0.088 nan 8.300 nan 0.000 0.514 193 Y N 1.279 121.664 120.300 0.140 0.000 2.377 193 Y HA 0.374 4.925 4.550 0.001 0.000 0.339 193 Y C 0.571 176.523 175.900 0.088 0.000 1.011 193 Y CA -2.103 56.071 58.100 0.123 0.000 1.093 193 Y CB 1.218 39.724 38.460 0.077 0.000 1.201 193 Y HN 0.004 nan 8.280 nan 0.000 0.455 194 M N 2.803 122.532 119.600 0.215 0.000 2.284 194 M HA 0.292 4.773 4.480 0.001 0.000 0.351 194 M C -1.275 175.097 176.300 0.121 0.000 1.443 194 M CA 0.669 56.055 55.300 0.144 0.000 1.031 194 M CB 0.002 32.665 32.600 0.105 0.000 1.893 194 M HN 0.512 nan 8.290 nan 0.000 0.456 195 K N 2.405 122.853 120.400 0.080 0.000 2.385 195 K HA 0.444 4.764 4.320 0.001 0.000 0.248 195 K C -1.383 175.238 176.600 0.035 0.000 0.955 195 K CA -0.942 55.377 56.287 0.052 0.000 0.816 195 K CB 1.778 34.298 32.500 0.033 0.000 1.250 195 K HN 0.620 nan 8.250 nan 0.000 0.434 196 D N 0.387 120.803 120.400 0.027 0.000 2.417 196 D HA 0.204 4.845 4.640 0.001 0.000 0.250 196 D C 1.060 177.367 176.300 0.012 0.000 1.166 196 D CA 1.411 55.422 54.000 0.019 0.000 0.881 196 D CB 0.600 41.410 40.800 0.016 0.000 1.164 196 D HN 0.758 nan 8.370 nan 0.000 0.467 197 G N 1.261 110.067 108.800 0.011 0.000 2.199 197 G HA2 -0.261 3.700 3.960 0.001 0.000 0.254 197 G HA3 -0.261 3.700 3.960 0.001 0.000 0.254 197 G C 0.224 175.128 174.900 0.006 0.000 0.982 197 G CA 0.047 45.151 45.100 0.006 0.000 0.632 197 G HN 0.510 nan 8.290 nan 0.000 0.529 198 V N 2.481 122.400 119.914 0.009 0.000 2.370 198 V HA 0.676 4.797 4.120 0.001 0.000 0.283 198 V C 0.851 176.956 176.094 0.018 0.000 1.023 198 V CA 0.058 62.364 62.300 0.009 0.000 0.857 198 V CB 1.249 33.074 31.823 0.003 0.000 0.985 198 V HN 0.718 nan 8.190 nan 0.000 0.443 199 T N 1.986 116.552 114.554 0.019 0.000 2.912 199 T HA 0.633 4.984 4.350 0.001 0.000 0.280 199 T C 1.350 176.080 174.700 0.051 0.000 0.989 199 T CA 0.044 62.158 62.100 0.024 0.000 0.995 199 T CB 1.859 70.735 68.868 0.014 0.000 1.077 199 T HN 0.682 nan 8.240 nan 0.000 0.531 200 A N 0.644 123.498 122.820 0.057 0.000 1.908 200 A HA -0.082 4.239 4.320 0.001 0.000 0.218 200 A C 2.314 179.985 177.584 0.145 0.000 1.181 200 A CA 2.015 54.126 52.037 0.124 0.000 0.627 200 A CB -0.999 18.020 19.000 0.032 0.000 0.818 200 A HN 0.966 nan 8.150 nan 0.000 0.445 201 K N -0.587 119.857 120.400 0.074 0.000 2.097 201 K HA -0.191 4.130 4.320 0.001 0.000 0.206 201 K C 1.280 177.920 176.600 0.067 0.000 1.049 201 K CA 1.635 57.962 56.287 0.068 0.000 0.933 201 K CB -0.160 32.361 32.500 0.034 0.000 0.717 201 K HN 0.455 nan 8.250 nan 0.000 0.442 202 D N 0.061 120.490 120.400 0.048 0.000 2.097 202 D HA -0.130 4.510 4.640 0.001 0.000 0.197 202 D C 1.975 178.286 176.300 0.017 0.000 0.984 202 D CA 1.093 55.108 54.000 0.025 0.000 0.826 202 D CB -0.139 40.667 40.800 0.010 0.000 0.973 202 D HN 0.034 nan 8.370 nan 0.000 0.460 203 V N 1.315 121.247 119.914 0.030 0.000 2.295 203 V HA -0.231 3.889 4.120 0.001 0.000 0.246 203 V C 2.553 178.649 176.094 0.002 0.000 1.049 203 V CA 1.897 64.180 62.300 -0.028 0.000 1.024 203 V CB -0.917 30.903 31.823 -0.005 0.000 0.648 203 V HN 0.206 nan 8.190 nan 0.000 0.447 204 T N -0.438 114.197 114.554 0.135 0.000 2.720 204 T HA -0.266 4.085 4.350 0.001 0.000 0.268 204 T C 2.039 176.800 174.700 0.102 0.000 1.037 204 T CA 1.999 64.206 62.100 0.178 0.000 1.144 204 T CB -0.243 68.776 68.868 0.252 0.000 0.864 204 T HN 0.421 nan 8.240 nan 0.000 0.444 205 R N 0.688 121.228 120.500 0.067 0.000 2.057 205 R HA -0.059 4.282 4.340 0.001 0.000 0.229 205 R C 2.305 178.606 176.300 0.003 0.000 1.136 205 R CA 1.123 57.248 56.100 0.041 0.000 0.952 205 R CB -0.005 30.315 30.300 0.033 0.000 0.848 205 R HN 0.249 nan 8.270 nan 0.000 0.430 206 E N 0.569 120.755 120.200 -0.024 0.000 2.150 206 E HA -0.122 4.229 4.350 0.001 0.000 0.193 206 E C 1.892 178.440 176.600 -0.087 0.000 0.985 206 E CA 1.537 57.903 56.400 -0.056 0.000 0.814 206 E CB -0.092 29.565 29.700 -0.072 0.000 0.752 206 E HN 0.447 nan 8.360 nan 0.000 0.466 207 S N -0.790 114.849 115.700 -0.102 0.000 2.453 207 S HA 0.085 4.556 4.470 0.001 0.000 0.231 207 S C 1.698 176.228 174.600 -0.117 0.000 1.005 207 S CA 0.965 59.089 58.200 -0.127 0.000 0.949 207 S CB 0.159 63.299 63.200 -0.099 0.000 0.774 207 S HN 0.327 nan 8.310 nan 0.000 0.510 208 G N 0.825 109.584 108.800 -0.069 0.000 2.179 208 G HA2 -0.215 3.746 3.960 0.001 0.000 0.220 208 G HA3 -0.215 3.746 3.960 0.001 0.000 0.220 208 G C 0.595 175.479 174.900 -0.027 0.000 0.990 208 G CA 0.198 45.256 45.100 -0.070 0.000 0.646 208 G HN 0.507 nan 8.290 nan 0.000 0.517 209 I N 0.199 120.792 120.570 0.037 0.000 2.202 209 I HA -0.116 4.054 4.170 0.001 0.000 0.242 209 I C 2.779 179.101 176.117 0.340 0.000 1.091 209 I CA 1.697 63.117 61.300 0.200 0.000 1.368 209 I CB -0.306 37.859 38.000 0.275 0.000 1.058 209 I HN 0.281 nan 8.210 nan 0.000 0.410 210 R N 0.913 121.571 120.500 0.262 0.000 2.133 210 R HA -0.228 4.113 4.340 0.001 0.000 0.247 210 R C 0.913 177.372 176.300 0.266 0.000 1.151 210 R CA 1.992 58.266 56.100 0.289 0.000 0.971 210 R CB -0.161 30.240 30.300 0.168 0.000 0.866 210 R HN 0.356 nan 8.270 nan 0.000 0.447 211 D N -0.015 120.469 120.400 0.139 0.000 2.328 211 D HA 0.024 4.665 4.640 0.001 0.000 0.221 211 D C 1.537 177.821 176.300 -0.027 0.000 1.072 211 D CA 0.080 54.111 54.000 0.052 0.000 0.850 211 D CB 0.237 41.043 40.800 0.011 0.000 0.922 211 D HN 0.281 nan 8.370 nan 0.000 0.516 212 L N -0.173 121.032 121.223 -0.031 0.000 2.046 212 L HA -0.005 4.336 4.340 0.001 0.000 0.208 212 L C 0.876 177.530 176.870 -0.359 0.000 1.077 212 L CA 1.098 55.829 54.840 -0.182 0.000 0.747 212 L CB 0.090 42.088 42.059 -0.102 0.000 0.896 212 L HN -0.044 nan 8.230 nan 0.000 0.432 213 I N -0.306 119.927 120.570 -0.561 0.000 2.583 213 I HA 0.254 4.425 4.170 0.001 0.000 0.276 213 I C -2.426 173.587 176.117 -0.173 0.000 1.089 213 I CA -1.786 59.179 61.300 -0.558 0.000 1.103 213 I CB 1.561 38.848 38.000 -1.188 0.000 1.209 213 I HN -0.202 nan 8.210 nan 0.000 0.484 214 P HA 0.136 nan 4.420 nan 0.000 0.269 214 P C 0.899 178.236 177.300 0.061 0.000 1.215 214 P CA 0.564 63.681 63.100 0.028 0.000 0.780 214 P CB 0.663 32.358 31.700 -0.007 0.000 0.898 215 G N 0.270 109.124 108.800 0.091 0.000 2.143 215 G HA2 -0.196 3.764 3.960 0.001 0.000 0.248 215 G HA3 -0.196 3.764 3.960 0.001 0.000 0.248 215 G C 0.097 175.082 174.900 0.141 0.000 0.991 215 G CA -0.065 45.090 45.100 0.091 0.000 0.689 215 G HN 0.555 nan 8.290 nan 0.000 0.522 216 S N -1.010 114.821 115.700 0.218 0.000 2.565 216 S HA 0.660 5.131 4.470 0.001 0.000 0.290 216 S C 0.351 175.060 174.600 0.181 0.000 1.150 216 S CA -0.620 57.751 58.200 0.285 0.000 1.058 216 S CB 2.499 66.060 63.200 0.603 0.000 1.032 216 S HN 0.606 nan 8.310 nan 0.000 0.510 217 V N 3.685 123.677 119.914 0.129 0.000 2.406 217 V HA 0.372 4.493 4.120 0.001 0.000 0.272 217 V C -0.175 175.925 176.094 0.010 0.000 1.043 217 V CA -0.240 62.099 62.300 0.065 0.000 0.915 217 V CB 0.266 32.121 31.823 0.055 0.000 0.988 217 V HN 0.695 nan 8.190 nan 0.000 0.466 218 I N 3.990 124.550 120.570 -0.018 0.000 2.493 218 I HA 0.472 4.643 4.170 0.001 0.000 0.298 218 I C -0.740 175.321 176.117 -0.094 0.000 0.998 218 I CA -0.430 60.810 61.300 -0.100 0.000 1.137 218 I CB 2.069 40.020 38.000 -0.082 0.000 1.310 218 I HN 0.511 nan 8.210 nan 0.000 0.445 219 D N 5.184 125.497 120.400 -0.145 0.000 2.469 219 D HA 0.649 5.290 4.640 0.001 0.000 0.251 219 D C -1.076 175.106 176.300 -0.197 0.000 1.173 219 D CA -0.119 53.798 54.000 -0.139 0.000 0.882 219 D CB 1.547 42.266 40.800 -0.135 0.000 1.129 219 D HN 0.634 nan 8.370 nan 0.000 0.549 220 A N 2.635 125.340 122.820 -0.192 0.000 2.380 220 A HA 0.847 5.168 4.320 0.001 0.000 0.315 220 A C -0.510 176.879 177.584 -0.326 0.000 1.101 220 A CA -0.567 51.278 52.037 -0.320 0.000 0.771 220 A CB 1.791 20.655 19.000 -0.226 0.000 1.287 220 A HN 0.405 nan 8.150 nan 0.000 0.436 221 T N 2.614 116.871 114.554 -0.495 0.000 2.916 221 T HA 0.507 4.858 4.350 0.001 0.000 0.298 221 T C -0.718 173.647 174.700 -0.558 0.000 1.031 221 T CA -0.476 61.322 62.100 -0.503 0.000 0.993 221 T CB 1.170 69.650 68.868 -0.646 0.000 1.045 221 T HN 0.561 nan 8.240 nan 0.000 0.454 222 M N 3.138 122.517 119.600 -0.368 0.000 2.180 222 M HA 0.507 4.988 4.480 0.001 0.000 0.350 222 M C -0.984 175.130 176.300 -0.309 0.000 1.125 222 M CA -0.584 54.638 55.300 -0.131 0.000 1.031 222 M CB 0.724 33.357 32.600 0.055 0.000 1.623 222 M HN 0.535 nan 8.290 nan 0.000 0.451 223 F N 1.694 121.690 119.950 0.076 0.000 2.408 223 F HA 0.344 4.872 4.527 0.001 0.000 0.325 223 F C 0.898 176.728 175.800 0.050 0.000 1.082 223 F CA -0.613 57.417 58.000 0.049 0.000 1.032 223 F CB 0.707 39.731 39.000 0.041 0.000 1.259 223 F HN 0.488 nan 8.300 nan 0.000 0.503 224 N N 1.919 120.765 118.700 0.243 0.000 2.419 224 N HA 0.336 5.077 4.740 0.001 0.000 0.277 224 N C -1.593 174.001 175.510 0.141 0.000 1.006 224 N CA -1.842 51.300 53.050 0.154 0.000 0.923 224 N CB 1.052 39.608 38.487 0.115 0.000 1.140 224 N HN 0.301 nan 8.380 nan 0.000 0.488 225 P HA 0.190 nan 4.420 nan 0.000 0.239 225 P C -0.340 177.023 177.300 0.105 0.000 1.188 225 P CA 0.038 63.217 63.100 0.130 0.000 0.794 225 P CB 0.116 31.907 31.700 0.151 0.000 0.937 226 C N -2.593 116.722 119.300 0.025 0.000 3.241 226 C HA 0.935 5.396 4.460 0.001 0.000 0.312 226 C C -0.140 174.881 174.990 0.051 0.000 1.350 226 C CA -0.179 58.759 59.018 -0.133 0.000 1.415 226 C CB 1.385 28.649 27.740 -0.794 0.000 1.770 226 C HN 0.533 nan 8.230 nan 0.000 0.466 227 G N -0.007 108.869 108.800 0.127 0.000 2.528 227 G HA2 0.453 4.414 3.960 0.001 0.000 0.681 227 G HA3 0.453 4.414 3.960 0.001 0.000 0.681 227 G C -1.712 173.515 174.900 0.545 0.000 1.340 227 G CA -0.129 45.144 45.100 0.289 0.000 0.855 227 G HN 2.351 nan 8.290 nan 0.000 0.649 228 Y N 0.480 120.985 120.300 0.341 0.000 2.519 228 Y HA 0.730 5.281 4.550 0.001 0.000 0.336 228 Y C -0.592 175.460 175.900 0.254 0.000 1.089 228 Y CA -0.457 57.818 58.100 0.292 0.000 1.025 228 Y CB 2.126 40.729 38.460 0.239 0.000 1.318 228 Y HN 0.980 nan 8.280 nan 0.000 0.452 229 S N 5.619 121.173 115.700 -0.242 0.000 2.540 229 S HA 0.818 5.289 4.470 0.001 0.000 0.275 229 S C -1.405 172.824 174.600 -0.619 0.000 1.123 229 S CA -0.690 57.376 58.200 -0.223 0.000 0.907 229 S CB 1.673 65.056 63.200 0.306 0.000 1.081 229 S HN 0.753 nan 8.310 nan 0.000 0.476 230 M N 1.407 120.696 119.600 -0.518 0.000 2.520 230 M HA 0.694 5.175 4.480 0.001 0.000 0.280 230 M C -1.995 174.104 176.300 -0.335 0.000 1.232 230 M CA -0.555 54.499 55.300 -0.410 0.000 0.892 230 M CB 1.328 33.741 32.600 -0.312 0.000 1.728 230 M HN 0.260 nan 8.290 nan 0.000 0.475 231 N N 0.538 119.062 118.700 -0.293 0.000 2.269 231 N HA 0.871 5.612 4.740 0.001 0.000 0.304 231 N C -1.226 174.059 175.510 -0.375 0.000 1.072 231 N CA -0.274 52.656 53.050 -0.201 0.000 0.802 231 N CB 2.414 40.807 38.487 -0.157 0.000 1.348 231 N HN 1.074 nan 8.380 nan 0.000 0.484 232 G N 0.360 108.822 108.800 -0.563 0.000 2.524 232 G HA2 0.781 4.742 3.960 0.001 0.000 0.310 232 G HA3 0.781 4.742 3.960 0.001 0.000 0.310 232 G C -0.921 173.907 174.900 -0.121 0.000 1.279 232 G CA -0.426 44.220 45.100 -0.757 0.000 0.974 232 G HN 0.346 nan 8.290 nan 0.000 0.484 233 M N 1.028 120.701 119.600 0.121 0.000 2.421 233 M HA 0.411 4.892 4.480 0.001 0.000 0.287 233 M C -0.759 175.679 176.300 0.230 0.000 1.183 233 M CA -0.770 54.674 55.300 0.239 0.000 0.916 233 M CB 3.263 35.987 32.600 0.206 0.000 1.701 233 M HN 0.289 nan 8.290 nan 0.000 0.470 234 K N 0.134 120.661 120.400 0.213 0.000 2.221 234 K HA 0.452 4.773 4.320 0.001 0.000 0.243 234 K C 0.819 177.489 176.600 0.116 0.000 0.968 234 K CA -0.362 56.018 56.287 0.155 0.000 0.846 234 K CB 1.985 34.563 32.500 0.130 0.000 1.141 234 K HN 0.838 nan 8.250 nan 0.000 0.434 235 S N 0.133 115.887 115.700 0.090 0.000 2.400 235 S HA -0.182 4.289 4.470 0.001 0.000 0.232 235 S C 1.153 175.795 174.600 0.069 0.000 1.025 235 S CA 1.827 60.072 58.200 0.074 0.000 0.993 235 S CB -0.398 62.837 63.200 0.059 0.000 0.808 235 S HN 0.762 nan 8.310 nan 0.000 0.478 236 D N 0.694 121.132 120.400 0.063 0.000 2.352 236 D HA 0.234 4.875 4.640 0.001 0.000 0.232 236 D C 1.355 177.693 176.300 0.065 0.000 1.055 236 D CA 0.618 54.651 54.000 0.054 0.000 0.891 236 D CB -0.777 40.044 40.800 0.036 0.000 0.897 236 D HN 0.663 nan 8.370 nan 0.000 0.529 237 G N -0.806 108.047 108.800 0.087 0.000 2.175 237 G HA2 -0.248 3.713 3.960 0.001 0.000 0.244 237 G HA3 -0.248 3.713 3.960 0.001 0.000 0.244 237 G C 0.344 175.314 174.900 0.117 0.000 0.982 237 G CA 0.188 45.352 45.100 0.107 0.000 0.641 237 G HN 0.453 nan 8.290 nan 0.000 0.527 238 T N 1.123 115.732 114.554 0.091 0.000 2.884 238 T HA 0.540 4.891 4.350 0.001 0.000 0.298 238 T C -0.097 174.685 174.700 0.136 0.000 0.998 238 T CA 0.866 62.995 62.100 0.047 0.000 1.124 238 T CB 0.770 69.650 68.868 0.021 0.000 0.931 238 T HN 0.874 nan 8.240 nan 0.000 0.531 239 Y N 0.865 121.179 120.300 0.022 0.000 2.576 239 Y HA 0.846 5.397 4.550 0.001 0.000 0.346 239 Y C -1.605 174.349 175.900 0.091 0.000 1.018 239 Y CA -1.952 56.136 58.100 -0.019 0.000 1.050 239 Y CB 1.470 39.621 38.460 -0.515 0.000 1.280 239 Y HN 0.753 nan 8.280 nan 0.000 0.474 240 W N 0.804 122.056 121.300 -0.080 0.000 3.248 240 W HA 0.631 5.292 4.660 0.001 0.000 0.311 240 W C -2.324 174.203 176.519 0.013 0.000 1.258 240 W CA -1.051 56.158 57.345 -0.226 0.000 1.191 240 W CB 1.221 30.477 29.460 -0.339 0.000 1.389 240 W HN 0.929 nan 8.180 nan 0.000 0.561 241 T N 1.975 116.551 114.554 0.036 0.000 2.923 241 T HA 0.747 5.098 4.350 0.001 0.000 0.311 241 T C -1.650 172.980 174.700 -0.117 0.000 1.183 241 T CA -0.395 61.699 62.100 -0.010 0.000 1.020 241 T CB 1.456 70.484 68.868 0.267 0.000 1.165 241 T HN 0.429 nan 8.240 nan 0.000 0.482 242 I N 4.279 124.711 120.570 -0.231 0.000 2.569 242 I HA 0.462 4.633 4.170 0.001 0.000 0.290 242 I C -0.801 175.055 176.117 -0.434 0.000 1.088 242 I CA -0.898 60.324 61.300 -0.129 0.000 1.047 242 I CB 2.022 40.130 38.000 0.180 0.000 1.237 242 I HN 0.614 nan 8.210 nan 0.000 0.421 243 H N 6.879 125.977 119.070 0.047 0.000 2.609 243 H HA 0.583 5.139 4.556 0.001 0.000 0.344 243 H C -0.980 174.346 175.328 -0.005 0.000 1.040 243 H CA -0.480 55.603 56.048 0.057 0.000 1.216 243 H CB 2.585 32.384 29.762 0.062 0.000 1.529 243 H HN 0.364 nan 8.280 nan 0.000 0.519 244 I N 2.333 122.960 120.570 0.095 0.000 2.465 244 I HA 0.188 4.359 4.170 0.001 0.000 0.291 244 I C -0.089 176.063 176.117 0.059 0.000 1.014 244 I CA -0.473 60.800 61.300 -0.045 0.000 1.093 244 I CB 2.165 39.963 38.000 -0.336 0.000 1.267 244 I HN 0.389 nan 8.210 nan 0.000 0.431 245 T N 7.146 121.750 114.554 0.083 0.000 2.977 245 T HA 0.257 4.607 4.350 0.001 0.000 0.346 245 T C -1.747 172.990 174.700 0.063 0.000 1.140 245 T CA -1.089 61.084 62.100 0.121 0.000 1.040 245 T CB 1.330 70.344 68.868 0.244 0.000 1.046 245 T HN 0.469 nan 8.240 nan 0.000 0.494 246 P HA 0.028 nan 4.420 nan 0.000 0.231 246 P C 0.053 177.352 177.300 -0.002 0.000 1.168 246 P CA 0.280 63.399 63.100 0.032 0.000 0.779 246 P CB 0.332 32.059 31.700 0.044 0.000 0.844 247 E N 2.555 122.644 120.200 -0.186 0.000 2.585 247 E HA -0.036 4.315 4.350 0.001 0.000 0.252 247 E C -1.186 175.202 176.600 -0.354 0.000 0.981 247 E CA -0.879 55.327 56.400 -0.325 0.000 0.943 247 E CB 0.010 29.227 29.700 -0.806 0.000 0.923 247 E HN 0.287 nan 8.360 nan 0.000 0.486 248 P HA -0.204 nan 4.420 nan 0.000 0.218 248 P C 0.304 177.546 177.300 -0.097 0.000 1.146 248 P CA 1.215 64.275 63.100 -0.068 0.000 0.813 248 P CB 0.407 32.105 31.700 -0.003 0.000 0.778 249 E N -0.480 119.601 120.200 -0.198 0.000 2.268 249 E HA -0.083 4.268 4.350 0.001 0.000 0.195 249 E C 0.686 177.362 176.600 0.126 0.000 0.995 249 E CA 0.972 57.360 56.400 -0.020 0.000 0.836 249 E CB -0.609 29.158 29.700 0.112 0.000 0.763 249 E HN 0.561 nan 8.360 nan 0.000 0.491 250 F N -2.014 117.991 119.950 0.091 0.000 2.438 250 F HA 0.344 4.872 4.527 0.001 0.000 0.381 250 F C -0.343 175.530 175.800 0.122 0.000 1.448 250 F CA -1.232 56.821 58.000 0.089 0.000 1.070 250 F CB -0.671 38.361 39.000 0.054 0.000 1.432 250 F HN -0.190 nan 8.300 nan 0.000 0.504 251 S N 0.681 116.422 115.700 0.069 0.000 2.552 251 S HA 0.365 4.836 4.470 0.001 0.000 0.289 251 S C -0.944 173.810 174.600 0.256 0.000 1.304 251 S CA 0.129 58.396 58.200 0.111 0.000 1.063 251 S CB 0.959 64.204 63.200 0.076 0.000 0.848 251 S HN 0.583 nan 8.310 nan 0.000 0.499 252 Y N 1.540 121.876 120.300 0.059 0.000 2.480 252 Y HA 0.530 5.081 4.550 0.001 0.000 0.329 252 Y C -1.589 174.288 175.900 -0.039 0.000 1.127 252 Y CA -0.894 57.232 58.100 0.044 0.000 1.037 252 Y CB 1.540 40.057 38.460 0.095 0.000 1.320 252 Y HN 0.700 nan 8.280 nan 0.000 0.446 253 V N 5.004 124.571 119.914 -0.578 0.000 2.577 253 V HA 0.608 4.729 4.120 0.001 0.000 0.303 253 V C -0.933 174.762 176.094 -0.664 0.000 1.042 253 V CA -0.580 61.372 62.300 -0.579 0.000 0.872 253 V CB 1.944 33.275 31.823 -0.819 0.000 0.998 253 V HN 0.801 nan 8.190 nan 0.000 0.423 254 S N 4.333 119.827 115.700 -0.345 0.000 2.503 254 S HA 0.865 5.335 4.470 0.001 0.000 0.301 254 S C -1.122 173.478 174.600 0.001 0.000 1.087 254 S CA -0.598 57.512 58.200 -0.149 0.000 1.042 254 S CB 1.989 65.247 63.200 0.097 0.000 1.043 254 S HN 0.710 nan 8.310 nan 0.000 0.489 255 F N 1.750 121.637 119.950 -0.104 0.000 2.561 255 F HA 0.627 5.155 4.527 0.001 0.000 0.313 255 F C -0.724 175.087 175.800 0.020 0.000 1.126 255 F CA -0.330 57.663 58.000 -0.013 0.000 0.918 255 F CB 1.804 40.783 39.000 -0.035 0.000 1.199 255 F HN 0.854 nan 8.300 nan 0.000 0.444 256 Q N 4.474 124.005 119.800 -0.448 0.000 2.345 256 Q HA 0.603 4.944 4.340 0.001 0.000 0.275 256 Q C -1.801 173.926 176.000 -0.455 0.000 1.063 256 Q CA -0.584 55.064 55.803 -0.258 0.000 0.819 256 Q CB 2.558 31.295 28.738 -0.002 0.000 1.356 256 Q HN 0.845 nan 8.270 nan 0.000 0.418 257 T N 0.914 115.235 114.554 -0.388 0.000 2.840 257 T HA 0.316 4.667 4.350 0.001 0.000 0.317 257 T C -0.950 173.420 174.700 -0.550 0.000 1.401 257 T CA -0.466 61.296 62.100 -0.563 0.000 1.028 257 T CB 0.878 69.532 68.868 -0.356 0.000 1.317 257 T HN 0.797 nan 8.240 nan 0.000 0.495 258 N N 2.832 121.071 118.700 -0.769 0.000 2.238 258 N HA 0.145 4.886 4.740 0.001 0.000 0.222 258 N C 0.190 175.581 175.510 -0.198 0.000 1.133 258 N CA -0.425 52.382 53.050 -0.405 0.000 0.854 258 N CB -0.304 37.971 38.487 -0.353 0.000 1.041 258 N HN 0.437 nan 8.380 nan 0.000 0.510 259 L N 1.698 122.819 121.223 -0.170 0.000 2.628 259 L HA 0.048 4.388 4.340 0.001 0.000 0.274 259 L C 0.353 177.254 176.870 0.052 0.000 1.209 259 L CA 0.213 55.018 54.840 -0.058 0.000 0.930 259 L CB 0.204 42.231 42.059 -0.054 0.000 1.183 259 L HN 0.178 nan 8.230 nan 0.000 0.492 260 S N 5.250 120.944 115.700 -0.011 0.000 2.481 260 S HA 0.338 4.809 4.470 0.001 0.000 0.276 260 S C -0.401 174.120 174.600 -0.131 0.000 1.247 260 S CA -0.540 57.644 58.200 -0.026 0.000 1.053 260 S CB -0.029 63.146 63.200 -0.041 0.000 0.925 260 S HN 0.721 nan 8.310 nan 0.000 0.491 261 Q N 3.039 122.665 119.800 -0.290 0.000 2.379 261 Q HA 0.289 4.629 4.340 0.001 0.000 0.278 261 Q C 0.669 176.380 176.000 -0.483 0.000 1.068 261 Q CA -0.671 54.827 55.803 -0.507 0.000 0.816 261 Q CB 1.704 29.871 28.738 -0.952 0.000 1.387 261 Q HN 0.648 nan 8.270 nan 0.000 0.413 262 T N 0.092 114.446 114.554 -0.332 0.000 2.821 262 T HA -0.038 4.312 4.350 0.001 0.000 0.267 262 T C 0.769 175.310 174.700 -0.266 0.000 1.046 262 T CA 1.185 63.145 62.100 -0.234 0.000 1.139 262 T CB 0.137 68.908 68.868 -0.162 0.000 0.871 262 T HN 0.413 nan 8.240 nan 0.000 0.454 263 S N -1.033 114.457 115.700 -0.349 0.000 2.540 263 S HA 0.466 4.937 4.470 0.001 0.000 0.275 263 S C -0.793 173.551 174.600 -0.427 0.000 1.123 263 S CA -0.779 57.251 58.200 -0.284 0.000 0.907 263 S CB 0.895 64.005 63.200 -0.150 0.000 1.081 263 S HN 0.264 nan 8.310 nan 0.000 0.476 264 Y N 1.805 122.056 120.300 -0.083 0.000 2.466 264 Y HA 0.119 4.670 4.550 0.001 0.000 0.272 264 Y C 1.579 177.414 175.900 -0.108 0.000 1.169 264 Y CA -0.134 57.909 58.100 -0.096 0.000 1.285 264 Y CB 0.157 38.563 38.460 -0.089 0.000 1.078 264 Y HN 0.595 nan 8.280 nan 0.000 0.523 265 D N 0.472 120.866 120.400 -0.010 0.000 2.133 265 D HA -0.242 4.399 4.640 0.001 0.000 0.195 265 D C 1.624 177.873 176.300 -0.085 0.000 0.997 265 D CA 1.788 55.763 54.000 -0.043 0.000 0.840 265 D CB -0.279 40.493 40.800 -0.046 0.000 0.947 265 D HN 0.379 nan 8.370 nan 0.000 0.452 266 D N -0.461 119.878 120.400 -0.101 0.000 2.097 266 D HA -0.109 4.532 4.640 0.001 0.000 0.197 266 D C 1.974 178.190 176.300 -0.141 0.000 0.984 266 D CA 0.314 54.243 54.000 -0.119 0.000 0.826 266 D CB -0.106 40.621 40.800 -0.122 0.000 0.973 266 D HN 0.016 nan 8.370 nan 0.000 0.460 267 L N 0.464 121.609 121.223 -0.129 0.000 2.046 267 L HA -0.044 4.297 4.340 0.001 0.000 0.208 267 L C 2.076 178.798 176.870 -0.246 0.000 1.077 267 L CA 1.476 56.219 54.840 -0.162 0.000 0.747 267 L CB -0.533 41.490 42.059 -0.059 0.000 0.896 267 L HN 0.190 nan 8.230 nan 0.000 0.432 268 I N -0.830 119.622 120.570 -0.197 0.000 2.208 268 I HA -0.322 3.849 4.170 0.001 0.000 0.245 268 I C 2.618 178.530 176.117 -0.343 0.000 1.097 268 I CA 1.248 62.377 61.300 -0.286 0.000 1.363 268 I CB -0.366 37.518 38.000 -0.194 0.000 1.051 268 I HN 0.266 nan 8.210 nan 0.000 0.413 269 R N 0.890 121.237 120.500 -0.255 0.000 2.073 269 R HA -0.161 4.180 4.340 0.001 0.000 0.234 269 R C 2.336 178.494 176.300 -0.238 0.000 1.134 269 R CA 1.336 57.296 56.100 -0.233 0.000 0.952 269 R CB -0.299 29.905 30.300 -0.160 0.000 0.850 269 R HN 0.347 nan 8.270 nan 0.000 0.433 270 K N 0.279 120.539 120.400 -0.233 0.000 2.009 270 K HA -0.146 4.174 4.320 0.001 0.000 0.210 270 K C 2.127 178.560 176.600 -0.279 0.000 1.049 270 K CA 1.736 57.885 56.287 -0.231 0.000 0.929 270 K CB -0.280 32.083 32.500 -0.227 0.000 0.714 270 K HN -0.001 nan 8.250 nan 0.000 0.440 271 V N 1.096 120.791 119.914 -0.365 0.000 2.287 271 V HA -0.230 3.891 4.120 0.001 0.000 0.248 271 V C 2.301 178.249 176.094 -0.244 0.000 1.053 271 V CA 1.597 63.680 62.300 -0.362 0.000 1.027 271 V CB -0.403 31.040 31.823 -0.634 0.000 0.646 271 V HN 0.109 nan 8.190 nan 0.000 0.447 272 V N 0.187 119.879 119.914 -0.369 0.000 2.407 272 V HA -0.259 3.861 4.120 0.001 0.000 0.248 272 V C 2.543 178.528 176.094 -0.182 0.000 1.055 272 V CA 2.203 64.280 62.300 -0.373 0.000 1.049 272 V CB -0.634 30.840 31.823 -0.582 0.000 0.662 272 V HN 0.671 nan 8.190 nan 0.000 0.455 273 E N 0.536 120.627 120.200 -0.182 0.000 2.077 273 E HA -0.184 4.167 4.350 0.001 0.000 0.193 273 E C 2.013 178.516 176.600 -0.160 0.000 0.989 273 E CA 1.822 58.141 56.400 -0.134 0.000 0.800 273 E CB -0.359 29.257 29.700 -0.139 0.000 0.746 273 E HN 0.335 nan 8.360 nan 0.000 0.452 274 V N -0.238 119.517 119.914 -0.265 0.000 2.307 274 V HA -0.178 3.943 4.120 0.001 0.000 0.245 274 V C 1.949 177.762 176.094 -0.468 0.000 1.045 274 V CA 1.984 64.021 62.300 -0.439 0.000 1.024 274 V CB -0.513 30.880 31.823 -0.717 0.000 0.651 274 V HN 0.305 nan 8.190 nan 0.000 0.449 275 F N -0.620 119.291 119.950 -0.065 0.000 2.619 275 F HA 0.239 4.766 4.527 0.001 0.000 0.293 275 F C 1.191 176.986 175.800 -0.008 0.000 1.119 275 F CA -0.094 57.886 58.000 -0.033 0.000 1.445 275 F CB -0.094 38.850 39.000 -0.093 0.000 1.119 275 F HN -0.037 nan 8.300 nan 0.000 0.573 276 K N 0.831 121.303 120.400 0.120 0.000 3.653 276 K HA -0.171 4.150 4.320 0.001 0.000 0.275 276 K C -2.719 173.989 176.600 0.180 0.000 0.962 276 K CA -0.126 56.238 56.287 0.129 0.000 0.773 276 K CB -1.677 30.877 32.500 0.090 0.000 1.463 276 K HN 0.196 nan 8.250 nan 0.000 0.450 277 P HA 0.023 nan 4.420 nan 0.000 0.277 277 P C 0.799 178.326 177.300 0.378 0.000 1.240 277 P CA 0.065 63.308 63.100 0.238 0.000 0.798 277 P CB 1.257 33.057 31.700 0.166 0.000 0.979 278 G N 1.759 110.734 108.800 0.291 0.000 2.494 278 G HA2 0.009 3.970 3.960 0.001 0.000 0.216 278 G HA3 0.009 3.970 3.960 0.001 0.000 0.216 278 G C 0.360 175.484 174.900 0.374 0.000 1.140 278 G CA 0.252 45.508 45.100 0.259 0.000 0.801 278 G HN 0.680 nan 8.290 nan 0.000 0.536 279 K N -1.178 119.456 120.400 0.390 0.000 2.568 279 K HA 0.621 4.941 4.320 0.001 0.000 0.273 279 K C -1.485 175.321 176.600 0.344 0.000 0.951 279 K CA -1.125 55.369 56.287 0.346 0.000 0.854 279 K CB 1.858 34.476 32.500 0.197 0.000 1.424 279 K HN 0.247 nan 8.250 nan 0.000 0.427 280 F N -1.280 118.710 119.950 0.066 0.000 2.741 280 F HA 0.677 5.204 4.527 0.001 0.000 0.311 280 F C -1.688 174.090 175.800 -0.036 0.000 1.149 280 F CA -1.090 56.892 58.000 -0.029 0.000 0.930 280 F CB 1.064 39.978 39.000 -0.143 0.000 1.312 280 F HN 0.432 nan 8.300 nan 0.000 0.450 281 V N -0.501 119.449 119.914 0.059 0.000 3.001 281 V HA 0.991 5.112 4.120 0.001 0.000 0.314 281 V C -0.723 175.321 176.094 -0.084 0.000 1.099 281 V CA -0.212 61.975 62.300 -0.188 0.000 0.989 281 V CB 1.420 33.114 31.823 -0.214 0.000 1.040 281 V HN 1.374 nan 8.190 nan 0.000 0.434 282 T N -0.213 114.173 114.554 -0.281 0.000 2.893 282 T HA 0.830 5.181 4.350 0.001 0.000 0.291 282 T C -0.291 174.184 174.700 -0.374 0.000 1.028 282 T CA -0.041 61.935 62.100 -0.206 0.000 0.995 282 T CB 1.587 70.413 68.868 -0.068 0.000 1.051 282 T HN 1.619 nan 8.240 nan 0.000 0.470 283 T N 0.637 114.962 114.554 -0.381 0.000 2.881 283 T HA 0.689 5.040 4.350 0.001 0.000 0.290 283 T C -1.164 173.332 174.700 -0.340 0.000 1.000 283 T CA -0.893 60.896 62.100 -0.520 0.000 0.978 283 T CB 1.518 69.692 68.868 -1.155 0.000 0.997 283 T HN 0.737 nan 8.240 nan 0.000 0.443 284 L N 3.741 124.831 121.223 -0.222 0.000 2.406 284 L HA 0.793 5.134 4.340 0.001 0.000 0.272 284 L C -1.641 175.182 176.870 -0.079 0.000 0.980 284 L CA -1.044 53.682 54.840 -0.190 0.000 0.831 284 L CB 1.581 43.519 42.059 -0.201 0.000 1.253 284 L HN 0.823 nan 8.230 nan 0.000 0.406 285 F N 6.258 126.045 119.950 -0.272 0.000 2.436 285 F HA 0.829 5.356 4.527 0.001 0.000 0.340 285 F C -1.222 174.360 175.800 -0.364 0.000 1.113 285 F CA -0.582 57.152 58.000 -0.444 0.000 1.022 285 F CB 1.457 40.175 39.000 -0.471 0.000 1.128 285 F HN 0.220 nan 8.300 nan 0.000 0.466 286 V N 5.362 124.561 119.914 -1.192 0.000 2.733 286 V HA 0.329 4.450 4.120 0.001 0.000 0.306 286 V C -0.988 174.556 176.094 -0.917 0.000 1.084 286 V CA -1.038 60.717 62.300 -0.907 0.000 0.905 286 V CB 2.054 33.629 31.823 -0.414 0.000 1.010 286 V HN 0.794 nan 8.190 nan 0.000 0.424 287 N N 2.082 120.375 118.700 -0.678 0.000 2.430 287 N HA 0.370 5.111 4.740 0.001 0.000 0.292 287 N C -0.148 175.254 175.510 -0.180 0.000 1.051 287 N CA -0.662 52.204 53.050 -0.307 0.000 0.917 287 N CB 1.258 39.682 38.487 -0.106 0.000 1.164 287 N HN 0.546 nan 8.380 nan 0.000 0.484 288 Q N 1.513 121.243 119.800 -0.117 0.000 3.141 288 Q HA 0.243 4.584 4.340 0.001 0.000 0.304 288 Q C -0.624 175.344 176.000 -0.052 0.000 1.305 288 Q CA 0.158 55.910 55.803 -0.086 0.000 0.929 288 Q CB -0.495 28.199 28.738 -0.074 0.000 1.701 288 Q HN 0.464 nan 8.270 nan 0.000 0.483 301 K N 1.165 121.639 120.400 0.124 0.000 2.764 301 K HA 0.394 4.715 4.320 0.001 0.000 0.239 301 K C -1.304 175.304 176.600 0.012 0.000 1.048 301 K CA -0.429 55.925 56.287 0.111 0.000 1.057 301 K CB 0.655 33.203 32.500 0.079 0.000 1.251 301 K HN 0.432 nan 8.250 nan 0.000 0.524 302 I N 2.712 123.228 120.570 -0.090 0.000 2.301 302 I HA 0.138 4.309 4.170 0.001 0.000 0.292 302 I C 0.632 176.806 176.117 0.096 0.000 1.046 302 I CA -0.288 60.934 61.300 -0.130 0.000 1.282 302 I CB 0.713 38.443 38.000 -0.450 0.000 1.409 302 I HN 0.812 nan 8.210 nan 0.000 0.484 303 E N 4.936 125.184 120.200 0.079 0.000 2.966 303 E HA 0.007 4.358 4.350 0.001 0.000 0.254 303 E C 1.246 177.940 176.600 0.157 0.000 0.923 303 E CA 1.122 57.580 56.400 0.096 0.000 0.960 303 E CB 0.202 29.929 29.700 0.044 0.000 0.901 303 E HN 0.943 nan 8.360 nan 0.000 0.525 304 G N 3.391 112.228 108.800 0.062 0.000 2.179 304 G HA2 -0.291 3.670 3.960 0.001 0.000 0.260 304 G HA3 -0.291 3.670 3.960 0.001 0.000 0.260 304 G C -0.219 174.528 174.900 -0.256 0.000 0.977 304 G CA 0.166 45.211 45.100 -0.092 0.000 0.641 304 G HN 0.449 nan 8.290 nan 0.000 0.533 305 F N 0.184 120.156 119.950 0.036 0.000 2.538 305 F HA 0.679 5.207 4.527 0.002 0.000 0.325 305 F C 0.415 176.302 175.800 0.145 0.000 1.066 305 F CA -0.930 57.121 58.000 0.085 0.000 0.946 305 F CB 1.902 40.930 39.000 0.046 0.000 1.199 305 F HN 0.005 nan 8.300 nan 0.000 0.473 306 K N 2.537 123.139 120.400 0.336 0.000 2.235 306 K HA 0.388 4.709 4.320 0.001 0.000 0.266 306 K C -0.473 176.246 176.600 0.199 0.000 0.980 306 K CA -0.751 55.662 56.287 0.211 0.000 0.849 306 K CB 1.096 33.653 32.500 0.094 0.000 1.098 306 K HN 0.702 nan 8.250 nan 0.000 0.445 307 R N 6.031 126.563 120.500 0.053 0.000 2.248 307 R HA 0.107 4.448 4.340 0.001 0.000 0.337 307 R C 0.576 176.717 176.300 -0.265 0.000 1.085 307 R CA -0.084 55.786 56.100 -0.383 0.000 0.934 307 R CB 0.252 30.319 30.300 -0.389 0.000 1.034 307 R HN 0.807 nan 8.270 nan 0.000 0.465 308 L N 2.423 123.473 121.223 -0.288 0.000 2.068 308 L HA 0.072 4.413 4.340 0.001 0.000 0.204 308 L C 0.455 177.240 176.870 -0.141 0.000 1.076 308 L CA 1.170 55.917 54.840 -0.155 0.000 0.753 308 L CB -0.026 41.968 42.059 -0.108 0.000 0.910 308 L HN 0.603 nan 8.230 nan 0.000 0.439 309 D N -2.240 118.039 120.400 -0.203 0.000 2.661 309 D HA 0.327 4.968 4.640 0.001 0.000 0.228 309 D C -1.693 174.513 176.300 -0.156 0.000 1.210 309 D CA -0.280 53.661 54.000 -0.097 0.000 0.826 309 D CB 3.269 44.103 40.800 0.056 0.000 1.542 309 D HN -0.100 nan 8.370 nan 0.000 0.447 310 C N 1.665 120.937 119.300 -0.048 0.000 2.607 310 C HA 0.475 4.936 4.460 0.001 0.000 0.350 310 C C -1.407 173.625 174.990 0.070 0.000 1.101 310 C CA -0.224 58.770 59.018 -0.040 0.000 1.282 310 C CB 0.924 28.609 27.740 -0.091 0.000 1.825 310 C HN 0.661 nan 8.230 nan 0.000 0.460 311 Q N 3.134 123.029 119.800 0.158 0.000 2.285 311 Q HA 0.626 4.966 4.340 0.001 0.000 0.269 311 Q C -1.192 174.908 176.000 0.167 0.000 1.030 311 Q CA -0.003 55.897 55.803 0.162 0.000 0.788 311 Q CB 1.983 30.832 28.738 0.185 0.000 1.266 311 Q HN 0.774 nan 8.270 nan 0.000 0.438 312 S N 2.261 118.038 115.700 0.128 0.000 2.596 312 S HA 0.862 5.333 4.470 0.001 0.000 0.318 312 S C -1.173 173.513 174.600 0.143 0.000 1.097 312 S CA -0.138 58.142 58.200 0.132 0.000 1.080 312 S CB 1.044 64.294 63.200 0.083 0.000 0.991 312 S HN 0.686 nan 8.310 nan 0.000 0.471 313 A N 4.297 127.236 122.820 0.199 0.000 2.312 313 A HA 1.032 5.353 4.320 0.001 0.000 0.310 313 A C -0.520 177.193 177.584 0.215 0.000 1.139 313 A CA -0.959 51.200 52.037 0.205 0.000 0.886 313 A CB 1.066 20.178 19.000 0.187 0.000 1.350 313 A HN 1.507 nan 8.150 nan 0.000 0.479 314 M N -0.857 118.883 119.600 0.232 0.000 2.439 314 M HA 0.307 4.788 4.480 0.001 0.000 0.209 314 M C -1.562 174.838 176.300 0.167 0.000 0.906 314 M CA -0.461 54.888 55.300 0.082 0.000 0.767 314 M CB -0.270 32.337 32.600 0.012 0.000 2.350 314 M HN 0.649 nan 8.290 nan 0.000 0.455 315 F N 1.284 121.337 119.950 0.171 0.000 2.429 315 F HA 0.502 5.030 4.527 0.001 0.000 0.245 315 F C 1.303 177.155 175.800 0.086 0.000 1.048 315 F CA 0.250 58.335 58.000 0.141 0.000 1.013 315 F CB -0.546 38.571 39.000 0.196 0.000 1.141 315 F HN 0.593 nan 8.300 nan 0.000 0.653 316 N N 0.309 119.045 118.700 0.060 0.000 2.171 316 N HA -0.019 4.722 4.740 0.001 0.000 0.209 316 N C 0.398 175.800 175.510 -0.181 0.000 1.036 316 N CA 0.789 53.808 53.050 -0.053 0.000 1.042 316 N CB -0.043 38.403 38.487 -0.068 0.000 1.280 316 N HN 0.215 nan 8.380 nan 0.000 0.548 317 D N -0.708 119.506 120.400 -0.309 0.000 2.402 317 D HA 0.090 4.731 4.640 0.001 0.000 0.216 317 D C -0.711 175.516 176.300 -0.123 0.000 1.128 317 D CA 0.116 54.000 54.000 -0.193 0.000 0.833 317 D CB 0.308 41.033 40.800 -0.125 0.000 0.971 317 D HN 0.361 nan 8.370 nan 0.000 0.503 318 Y N 0.806 120.940 120.300 -0.277 0.000 2.323 318 Y HA 0.321 4.872 4.550 0.001 0.000 0.331 318 Y C 0.674 176.249 175.900 -0.542 0.000 1.092 318 Y CA -1.102 56.772 58.100 -0.377 0.000 1.150 318 Y CB 1.233 39.506 38.460 -0.311 0.000 1.200 318 Y HN -0.263 nan 8.280 nan 0.000 0.472 319 N N 2.987 121.441 118.700 -0.410 0.000 2.352 319 N HA 0.405 5.146 4.740 0.001 0.000 0.291 319 N C -2.004 173.253 175.510 -0.423 0.000 1.040 319 N CA -0.721 52.155 53.050 -0.290 0.000 0.864 319 N CB 0.891 39.242 38.487 -0.227 0.000 1.440 319 N HN 0.421 nan 8.380 nan 0.000 0.483 320 F N 1.761 121.769 119.950 0.097 0.000 2.518 320 F HA 0.517 5.045 4.527 0.001 0.000 0.323 320 F C -0.167 175.702 175.800 0.114 0.000 1.129 320 F CA -0.821 57.281 58.000 0.170 0.000 0.920 320 F CB 1.882 41.078 39.000 0.326 0.000 1.160 320 F HN -0.000 nan 8.300 nan 0.000 0.440 321 V N 4.111 124.152 119.914 0.212 0.000 2.540 321 V HA 0.428 4.549 4.120 0.001 0.000 0.302 321 V C -1.116 175.043 176.094 0.109 0.000 1.035 321 V CA -0.964 61.416 62.300 0.132 0.000 0.873 321 V CB 1.961 33.804 31.823 0.034 0.000 0.992 321 V HN 0.589 nan 8.190 nan 0.000 0.428 322 F N 3.429 123.365 119.950 -0.024 0.000 2.507 322 F HA 0.803 5.331 4.527 0.001 0.000 0.325 322 F C -0.078 175.655 175.800 -0.111 0.000 1.116 322 F CA 0.094 58.037 58.000 -0.096 0.000 0.930 322 F CB 2.109 41.096 39.000 -0.021 0.000 1.146 322 F HN 0.503 nan 8.300 nan 0.000 0.447 323 T N 3.594 117.575 114.554 -0.955 0.000 2.916 323 T HA 0.443 4.794 4.350 0.001 0.000 0.298 323 T C -1.282 172.773 174.700 -1.074 0.000 1.031 323 T CA -0.836 60.777 62.100 -0.811 0.000 0.993 323 T CB 1.597 70.188 68.868 -0.461 0.000 1.045 323 T HN 0.561 nan 8.240 nan 0.000 0.454 324 S N 1.883 117.038 115.700 -0.908 0.000 2.502 324 S HA 0.839 5.310 4.470 0.001 0.000 0.304 324 S C -1.480 172.648 174.600 -0.788 0.000 1.097 324 S CA -0.613 57.182 58.200 -0.675 0.000 1.045 324 S CB 0.231 63.250 63.200 -0.302 0.000 1.019 324 S HN 0.487 nan 8.310 nan 0.000 0.481 325 F N 1.933 121.522 119.950 -0.601 0.000 2.577 325 F HA 0.835 5.363 4.527 0.001 0.000 0.318 325 F C 0.273 175.927 175.800 -0.243 0.000 1.065 325 F CA -0.650 57.035 58.000 -0.525 0.000 0.929 325 F CB 2.360 40.705 39.000 -1.092 0.000 1.237 325 F HN 0.740 nan 8.300 nan 0.000 0.468 326 A N 2.141 125.129 122.820 0.279 0.000 2.520 326 A HA 0.560 4.881 4.320 0.001 0.000 0.298 326 A C -1.108 176.642 177.584 0.276 0.000 1.051 326 A CA -0.946 51.257 52.037 0.276 0.000 0.690 326 A CB 1.506 20.577 19.000 0.118 0.000 1.281 326 A HN 0.737 nan 8.150 nan 0.000 0.402 327 K N 1.495 121.939 120.400 0.074 0.000 2.469 327 K HA 0.291 4.611 4.320 0.001 0.000 0.274 327 K C -0.297 176.192 176.600 -0.185 0.000 0.983 327 K CA 0.817 56.875 56.287 -0.382 0.000 0.974 327 K CB 0.108 32.402 32.500 -0.343 0.000 0.913 327 K HN 0.764 nan 8.250 nan 0.000 0.493 328 K N 0.000 120.259 120.400 -0.234 0.000 2.780 328 K HA 0.000 4.321 4.320 0.001 0.000 0.191 328 K CA 0.000 56.220 56.287 -0.112 0.000 0.838 328 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543