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 2ffd_1_C DATA FIRST_RESID 96 DATA SEQUENCE YEASILTHDS SIRYLQEIYN SNNQKIVNLK EKVAQLEAQC QEPCKDTVQI DATA SEQUENCE HDITGKDcQD IANKGAKQSG LYFIKPLKAN QQFLVYcEID GSGNGWTVFQ DATA SEQUENCE KRLDGSVDFK KNWIQYKEGF GHLSPTGTTE FWLGNEKIHL ISTQSAIPYA DATA SEQUENCE LRVELEDWNG RTSTADYAMF KVGPEADKYR LTYAYFAGGD AGDAFDGFDF DATA SEQUENCE GDDPSDKFFT SHNGMQFSTW DNDNDKFEGN cAEQDGSGWW MNKcHAGHLN DATA SEQUENCE GVYYQGGTYS KASTPNGYDN GIIWATWKTR WYSMKKTTMK IIPFNRLT 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 96 Y HA 0.000 nan 4.550 nan 0.000 0.201 96 Y C 0.000 175.910 175.900 0.017 0.000 1.272 96 Y CA 0.000 58.107 58.100 0.012 0.000 1.940 96 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 97 E N 1.302 121.086 120.200 -0.695 0.000 7.514 97 E HA 0.296 4.632 4.350 -0.023 0.000 0.281 97 E C -0.423 175.529 176.600 -1.080 0.000 0.789 97 E CA 0.707 56.715 56.400 -0.652 0.000 1.498 97 E CB -0.931 28.594 29.700 -0.292 0.000 0.911 97 E HN 1.170 nan 8.360 nan 0.000 0.262 98 A N 3.908 126.355 122.820 -0.622 0.000 2.366 98 A HA 0.561 4.867 4.320 -0.023 0.000 0.249 98 A C 0.571 178.102 177.584 -0.088 0.000 1.084 98 A CA 0.405 52.269 52.037 -0.287 0.000 0.794 98 A CB 1.026 20.023 19.000 -0.005 0.000 1.034 98 A HN 0.920 nan 8.150 nan 0.000 0.491 99 S N 0.035 115.747 115.700 0.019 0.000 2.579 99 S HA 0.178 4.634 4.470 -0.023 0.000 0.275 99 S C 1.252 175.821 174.600 -0.051 0.000 1.345 99 S CA -0.306 57.894 58.200 -0.000 0.000 1.031 99 S CB -0.134 63.088 63.200 0.037 0.000 0.892 99 S HN 0.464 nan 8.310 nan 0.000 0.529 100 I N 3.405 123.846 120.570 -0.215 0.000 2.361 100 I HA -0.168 3.988 4.170 -0.023 0.000 0.251 100 I C 1.655 177.634 176.117 -0.229 0.000 1.133 100 I CA 1.143 62.163 61.300 -0.466 0.000 1.413 100 I CB -0.182 37.623 38.000 -0.325 0.000 1.073 100 I HN 0.648 nan 8.210 nan 0.000 0.424 101 L N -0.584 120.593 121.223 -0.078 0.000 2.313 101 L HA -0.086 4.240 4.340 -0.023 0.000 0.214 101 L C 2.392 179.290 176.870 0.046 0.000 1.119 101 L CA 0.815 55.649 54.840 -0.010 0.000 0.809 101 L CB -0.698 41.358 42.059 -0.005 0.000 0.933 101 L HN 0.113 nan 8.230 nan 0.000 0.449 102 T N -1.690 112.912 114.554 0.080 0.000 2.867 102 T HA -0.162 4.174 4.350 -0.023 0.000 0.268 102 T C 1.728 176.533 174.700 0.174 0.000 1.057 102 T CA 1.037 63.210 62.100 0.121 0.000 1.136 102 T CB -0.316 68.634 68.868 0.137 0.000 0.874 102 T HN 0.451 nan 8.240 nan 0.000 0.466 103 H N 0.364 119.440 119.070 0.010 0.000 2.426 103 H HA -0.114 4.429 4.556 -0.022 0.000 0.298 103 H C 1.917 177.258 175.328 0.021 0.000 1.107 103 H CA 1.188 57.243 56.048 0.012 0.000 1.298 103 H CB 0.109 29.872 29.762 0.002 0.000 1.377 103 H HN 0.294 nan 8.280 nan 0.000 0.519 104 D N -0.396 120.090 120.400 0.145 0.000 2.162 104 D HA -0.058 4.568 4.640 -0.023 0.000 0.203 104 D C 2.294 178.639 176.300 0.076 0.000 0.967 104 D CA 0.623 54.676 54.000 0.089 0.000 0.840 104 D CB -0.011 40.828 40.800 0.065 0.000 0.972 104 D HN 0.106 nan 8.370 nan 0.000 0.482 105 S N -0.479 115.265 115.700 0.073 0.000 2.355 105 S HA -0.143 4.313 4.470 -0.023 0.000 0.222 105 S C 2.021 176.677 174.600 0.092 0.000 1.031 105 S CA 1.069 59.310 58.200 0.068 0.000 0.993 105 S CB -0.336 62.890 63.200 0.043 0.000 0.859 105 S HN 0.154 nan 8.310 nan 0.000 0.453 106 S N 0.967 116.715 115.700 0.081 0.000 2.370 106 S HA -0.057 4.399 4.470 -0.023 0.000 0.226 106 S C 1.789 176.461 174.600 0.120 0.000 1.033 106 S CA 0.744 59.002 58.200 0.097 0.000 1.011 106 S CB -0.358 62.864 63.200 0.036 0.000 0.852 106 S HN 0.353 nan 8.310 nan 0.000 0.457 107 I N 1.302 121.916 120.570 0.073 0.000 2.315 107 I HA -0.035 4.121 4.170 -0.023 0.000 0.248 107 I C 2.203 178.356 176.117 0.060 0.000 1.117 107 I CA 1.391 62.719 61.300 0.047 0.000 1.404 107 I CB -0.601 37.419 38.000 0.033 0.000 1.071 107 I HN 0.320 nan 8.210 nan 0.000 0.419 108 R N -1.329 119.222 120.500 0.085 0.000 2.276 108 R HA -0.134 4.192 4.340 -0.023 0.000 0.196 108 R C 2.009 178.375 176.300 0.111 0.000 0.961 108 R CA 0.371 56.518 56.100 0.080 0.000 1.024 108 R CB -0.185 30.159 30.300 0.073 0.000 0.940 108 R HN 0.328 nan 8.270 nan 0.000 0.480 109 Y N 1.166 121.479 120.300 0.022 0.000 2.263 109 Y HA -0.068 4.471 4.550 -0.018 0.000 0.292 109 Y C 1.646 177.565 175.900 0.031 0.000 1.130 109 Y CA 1.190 59.304 58.100 0.024 0.000 1.179 109 Y CB -0.035 38.437 38.460 0.019 0.000 0.998 109 Y HN -0.070 nan 8.280 nan 0.000 0.532 110 L N -0.167 120.998 121.223 -0.097 0.000 2.156 110 L HA -0.206 4.120 4.340 -0.023 0.000 0.208 110 L C 2.348 179.171 176.870 -0.079 0.000 1.095 110 L CA 1.359 56.105 54.840 -0.157 0.000 0.770 110 L CB -0.546 41.486 42.059 -0.046 0.000 0.914 110 L HN 0.290 nan 8.230 nan 0.000 0.439 111 Q N -0.032 119.757 119.800 -0.017 0.000 2.119 111 Q HA -0.210 4.116 4.340 -0.023 0.000 0.201 111 Q C 1.862 177.887 176.000 0.042 0.000 0.972 111 Q CA 1.298 57.135 55.803 0.058 0.000 0.847 111 Q CB -0.031 28.737 28.738 0.051 0.000 0.903 111 Q HN 0.509 nan 8.270 nan 0.000 0.433 112 E N 0.355 120.536 120.200 -0.032 0.000 2.418 112 E HA -0.114 4.222 4.350 -0.023 0.000 0.197 112 E C 1.834 178.369 176.600 -0.108 0.000 1.026 112 E CA 0.738 57.109 56.400 -0.049 0.000 0.862 112 E CB 0.036 29.728 29.700 -0.014 0.000 0.799 112 E HN 0.539 nan 8.360 nan 0.000 0.518 113 I N -2.691 117.775 120.570 -0.174 0.000 3.790 113 I HA 0.015 4.171 4.170 -0.023 0.000 0.305 113 I C 2.206 178.279 176.117 -0.072 0.000 1.253 113 I CA -0.082 61.119 61.300 -0.165 0.000 1.355 113 I CB -0.081 37.750 38.000 -0.281 0.000 1.137 113 I HN -0.091 nan 8.210 nan 0.000 0.435 114 Y N 2.858 123.084 120.300 -0.122 0.000 2.200 114 Y HA -0.134 4.413 4.550 -0.005 0.000 0.290 114 Y C 1.895 177.760 175.900 -0.057 0.000 1.137 114 Y CA 2.186 60.239 58.100 -0.078 0.000 1.163 114 Y CB -0.747 37.673 38.460 -0.066 0.000 0.988 114 Y HN 0.244 nan 8.280 nan 0.000 0.518 115 N N -0.790 117.732 118.700 -0.296 0.000 2.188 115 N HA -0.176 4.550 4.740 -0.023 0.000 0.184 115 N C 2.050 177.414 175.510 -0.243 0.000 1.018 115 N CA 0.993 53.839 53.050 -0.340 0.000 0.858 115 N CB -0.310 38.109 38.487 -0.115 0.000 0.989 115 N HN 0.279 nan 8.380 nan 0.000 0.426 116 S N 1.116 116.721 115.700 -0.158 0.000 2.353 116 S HA -0.169 4.287 4.470 -0.023 0.000 0.222 116 S C 1.660 176.182 174.600 -0.129 0.000 1.035 116 S CA 1.407 59.538 58.200 -0.115 0.000 1.025 116 S CB -0.443 62.706 63.200 -0.084 0.000 0.902 116 S HN 0.312 nan 8.310 nan 0.000 0.440 117 N N 0.925 119.538 118.700 -0.146 0.000 2.036 117 N HA -0.168 4.558 4.740 -0.023 0.000 0.195 117 N C 1.914 177.322 175.510 -0.169 0.000 1.037 117 N CA 1.312 54.282 53.050 -0.132 0.000 0.855 117 N CB -0.365 38.059 38.487 -0.105 0.000 1.033 117 N HN 0.457 nan 8.380 nan 0.000 0.423 118 N N 1.061 119.582 118.700 -0.298 0.000 2.061 118 N HA -0.227 4.499 4.740 -0.023 0.000 0.193 118 N C 1.806 177.213 175.510 -0.172 0.000 1.030 118 N CA 1.399 54.272 53.050 -0.296 0.000 0.856 118 N CB -0.121 38.065 38.487 -0.502 0.000 1.023 118 N HN 0.234 nan 8.380 nan 0.000 0.424 119 Q N 1.411 121.118 119.800 -0.155 0.000 2.084 119 Q HA -0.057 4.269 4.340 -0.023 0.000 0.202 119 Q C 1.735 177.691 176.000 -0.074 0.000 0.978 119 Q CA 1.643 57.387 55.803 -0.098 0.000 0.844 119 Q CB -0.102 28.585 28.738 -0.085 0.000 0.898 119 Q HN 0.306 nan 8.270 nan 0.000 0.426 120 K N -0.416 119.939 120.400 -0.075 0.000 2.057 120 K HA -0.074 4.232 4.320 -0.023 0.000 0.207 120 K C 2.130 178.701 176.600 -0.049 0.000 1.049 120 K CA 1.445 57.700 56.287 -0.054 0.000 0.931 120 K CB -0.230 32.240 32.500 -0.050 0.000 0.714 120 K HN 0.229 nan 8.250 nan 0.000 0.440 121 I N 0.625 121.159 120.570 -0.059 0.000 2.264 121 I HA -0.291 3.865 4.170 -0.023 0.000 0.248 121 I C 2.151 178.245 176.117 -0.039 0.000 1.111 121 I CA 1.055 62.327 61.300 -0.047 0.000 1.382 121 I CB -0.181 37.788 38.000 -0.052 0.000 1.060 121 I HN -0.039 nan 8.210 nan 0.000 0.418 122 V N 0.898 120.784 119.914 -0.047 0.000 2.453 122 V HA -0.211 3.895 4.120 -0.023 0.000 0.247 122 V C 2.071 178.147 176.094 -0.029 0.000 1.048 122 V CA 1.691 63.969 62.300 -0.036 0.000 1.049 122 V CB -0.681 31.117 31.823 -0.041 0.000 0.672 122 V HN 0.442 nan 8.190 nan 0.000 0.457 123 N N 0.008 118.689 118.700 -0.031 0.000 2.244 123 N HA -0.099 4.627 4.740 -0.023 0.000 0.183 123 N C 1.592 177.090 175.510 -0.020 0.000 1.016 123 N CA 1.070 54.106 53.050 -0.024 0.000 0.866 123 N CB -0.329 38.142 38.487 -0.025 0.000 0.980 123 N HN 0.383 nan 8.380 nan 0.000 0.430 124 L N 1.548 122.758 121.223 -0.021 0.000 2.072 124 L HA 0.002 4.328 4.340 -0.023 0.000 0.205 124 L C 1.842 178.703 176.870 -0.014 0.000 1.079 124 L CA 1.642 56.472 54.840 -0.017 0.000 0.752 124 L CB -0.400 41.648 42.059 -0.018 0.000 0.906 124 L HN -0.070 nan 8.230 nan 0.000 0.436 125 K N -0.403 119.988 120.400 -0.016 0.000 2.074 125 K HA -0.263 4.043 4.320 -0.023 0.000 0.209 125 K C 2.119 178.713 176.600 -0.011 0.000 1.048 125 K CA 1.957 58.237 56.287 -0.013 0.000 0.926 125 K CB -0.190 32.301 32.500 -0.013 0.000 0.713 125 K HN 0.460 nan 8.250 nan 0.000 0.444 126 E N 0.832 121.025 120.200 -0.013 0.000 2.110 126 E HA -0.183 4.153 4.350 -0.023 0.000 0.193 126 E C 1.790 178.384 176.600 -0.010 0.000 0.988 126 E CA 1.177 57.570 56.400 -0.011 0.000 0.804 126 E CB 0.223 29.916 29.700 -0.013 0.000 0.745 126 E HN 0.157 nan 8.360 nan 0.000 0.458 127 K N -0.131 120.263 120.400 -0.010 0.000 2.155 127 K HA -0.065 4.241 4.320 -0.023 0.000 0.203 127 K C 2.062 178.658 176.600 -0.008 0.000 1.052 127 K CA 0.686 56.967 56.287 -0.009 0.000 0.948 127 K CB 0.209 32.704 32.500 -0.009 0.000 0.728 127 K HN 0.029 nan 8.250 nan 0.000 0.448 128 V N 1.502 121.412 119.914 -0.008 0.000 2.255 128 V HA -0.299 3.807 4.120 -0.023 0.000 0.247 128 V C 2.372 178.462 176.094 -0.006 0.000 1.051 128 V CA 2.113 64.409 62.300 -0.007 0.000 1.018 128 V CB -0.809 31.010 31.823 -0.007 0.000 0.641 128 V HN 0.356 nan 8.190 nan 0.000 0.445 129 A N -0.820 121.996 122.820 -0.006 0.000 1.927 129 A HA -0.383 3.923 4.320 -0.023 0.000 0.220 129 A C 2.164 179.744 177.584 -0.006 0.000 1.185 129 A CA 2.564 54.597 52.037 -0.006 0.000 0.639 129 A CB -0.579 18.417 19.000 -0.006 0.000 0.820 129 A HN 0.663 nan 8.150 nan 0.000 0.451 130 Q N -1.545 118.252 119.800 -0.006 0.000 2.172 130 Q HA -0.014 4.312 4.340 -0.023 0.000 0.200 130 Q C 2.031 178.028 176.000 -0.005 0.000 0.964 130 Q CA 1.134 56.934 55.803 -0.006 0.000 0.855 130 Q CB -0.213 28.521 28.738 -0.006 0.000 0.918 130 Q HN 0.619 nan 8.270 nan 0.000 0.444 131 L N 1.041 122.261 121.223 -0.005 0.000 2.141 131 L HA -0.159 4.167 4.340 -0.023 0.000 0.209 131 L C 1.984 178.852 176.870 -0.004 0.000 1.094 131 L CA 1.771 56.608 54.840 -0.005 0.000 0.763 131 L CB -0.369 41.688 42.059 -0.005 0.000 0.908 131 L HN 0.197 nan 8.230 nan 0.000 0.437 132 E N -0.220 119.978 120.200 -0.004 0.000 2.049 132 E HA -0.281 4.055 4.350 -0.023 0.000 0.198 132 E C 2.037 178.635 176.600 -0.004 0.000 1.007 132 E CA 1.419 57.816 56.400 -0.004 0.000 0.809 132 E CB -0.266 29.432 29.700 -0.004 0.000 0.749 132 E HN 0.626 nan 8.360 nan 0.000 0.450 133 A N 0.439 123.256 122.820 -0.004 0.000 2.178 133 A HA -0.157 4.149 4.320 -0.023 0.000 0.218 133 A C 1.843 179.424 177.584 -0.005 0.000 1.157 133 A CA 0.976 53.010 52.037 -0.004 0.000 0.689 133 A CB -0.162 18.835 19.000 -0.005 0.000 0.787 133 A HN 0.247 nan 8.150 nan 0.000 0.465 134 Q N -1.488 118.309 119.800 -0.005 0.000 2.398 134 Q HA 0.057 4.383 4.340 -0.023 0.000 0.204 134 Q C 0.675 176.672 176.000 -0.005 0.000 0.932 134 Q CA 0.618 56.419 55.803 -0.005 0.000 0.916 134 Q CB -0.100 28.635 28.738 -0.005 0.000 1.024 134 Q HN 0.653 nan 8.270 nan 0.000 0.504 135 C N 1.518 120.816 119.300 -0.004 0.000 2.513 135 C HA 0.329 4.775 4.460 -0.023 0.000 0.281 135 C C 1.468 176.456 174.990 -0.004 0.000 1.501 135 C CA -0.545 58.471 59.018 -0.004 0.000 1.749 135 C CB -0.208 27.530 27.740 -0.004 0.000 2.955 135 C HN 0.320 nan 8.230 nan 0.000 0.532 136 Q N 0.583 120.380 119.800 -0.004 0.000 2.442 136 Q HA 0.138 4.464 4.340 -0.023 0.000 0.228 136 Q C 0.586 176.583 176.000 -0.005 0.000 0.902 136 Q CA 0.477 56.278 55.803 -0.004 0.000 0.933 136 Q CB 0.308 29.044 28.738 -0.004 0.000 1.071 136 Q HN 0.714 nan 8.270 nan 0.000 0.562 137 E N 2.833 123.030 120.200 -0.005 0.000 2.404 137 E HA 0.160 4.496 4.350 -0.023 0.000 0.261 137 E C -1.970 174.626 176.600 -0.006 0.000 1.074 137 E CA -1.125 55.271 56.400 -0.006 0.000 0.917 137 E CB 0.046 29.741 29.700 -0.007 0.000 0.965 137 E HN 0.089 nan 8.360 nan 0.000 0.433 138 P HA 0.137 nan 4.420 nan 0.000 0.282 138 P C -0.612 176.684 177.300 -0.007 0.000 1.287 138 P CA -0.663 62.433 63.100 -0.006 0.000 0.792 138 P CB 0.465 32.161 31.700 -0.006 0.000 1.163 139 C N 0.249 119.545 119.300 -0.007 0.000 2.642 139 C HA 0.126 4.572 4.460 -0.023 0.000 0.420 139 C C 1.004 175.987 174.990 -0.011 0.000 1.349 139 C CA -0.028 58.985 59.018 -0.008 0.000 1.821 139 C CB -1.420 26.315 27.740 -0.008 0.000 2.637 139 C HN 0.402 nan 8.230 nan 0.000 0.605 140 K N 2.483 122.875 120.400 -0.012 0.000 2.363 140 K HA 0.089 4.395 4.320 -0.023 0.000 0.289 140 K C -0.080 176.509 176.600 -0.018 0.000 1.063 140 K CA 0.347 56.624 56.287 -0.016 0.000 0.967 140 K CB -0.017 32.473 32.500 -0.017 0.000 0.987 140 K HN 0.604 nan 8.250 nan 0.000 0.473 141 D N 2.791 123.178 120.400 -0.020 0.000 2.343 141 D HA -0.012 4.614 4.640 -0.023 0.000 0.255 141 D C 0.782 177.064 176.300 -0.031 0.000 1.187 141 D CA 0.040 54.026 54.000 -0.023 0.000 0.875 141 D CB 1.191 41.978 40.800 -0.022 0.000 1.136 141 D HN 0.701 nan 8.370 nan 0.000 0.469 142 T N 0.340 114.877 114.554 -0.029 0.000 2.821 142 T HA -0.119 4.217 4.350 -0.023 0.000 0.267 142 T C 1.304 175.977 174.700 -0.043 0.000 1.046 142 T CA 0.507 62.587 62.100 -0.032 0.000 1.139 142 T CB -0.274 68.580 68.868 -0.024 0.000 0.871 142 T HN 0.218 nan 8.240 nan 0.000 0.454 143 V N 2.057 121.947 119.914 -0.041 0.000 2.439 143 V HA 0.401 4.507 4.120 -0.023 0.000 0.271 143 V C -0.802 175.245 176.094 -0.078 0.000 1.040 143 V CA -0.484 61.785 62.300 -0.052 0.000 1.002 143 V CB 0.120 31.921 31.823 -0.036 0.000 1.000 143 V HN 0.557 nan 8.190 nan 0.000 0.477 144 Q N 5.416 125.141 119.800 -0.124 0.000 2.375 144 Q HA 0.610 4.936 4.340 -0.023 0.000 0.271 144 Q C -1.003 174.841 176.000 -0.259 0.000 1.074 144 Q CA -0.724 54.975 55.803 -0.173 0.000 0.808 144 Q CB 2.997 31.617 28.738 -0.198 0.000 1.327 144 Q HN 0.825 nan 8.270 nan 0.000 0.441 145 I N 1.965 122.396 120.570 -0.232 0.000 2.365 145 I HA 0.195 4.351 4.170 -0.023 0.000 0.291 145 I C -0.159 175.766 176.117 -0.320 0.000 1.004 145 I CA -0.504 60.627 61.300 -0.280 0.000 1.311 145 I CB 0.680 38.540 38.000 -0.234 0.000 1.401 145 I HN 0.541 nan 8.210 nan 0.000 0.491 146 H N 4.121 122.940 119.070 -0.417 0.000 2.771 146 H HA 0.021 4.563 4.556 -0.023 0.000 0.364 146 H C 0.627 175.859 175.328 -0.160 0.000 1.133 146 H CA 0.294 56.111 56.048 -0.386 0.000 1.423 146 H CB 0.759 30.030 29.762 -0.819 0.000 1.425 146 H HN 0.548 nan 8.280 nan 0.000 0.606 147 D N 1.634 122.069 120.400 0.059 0.000 2.103 147 D HA -0.073 4.553 4.640 -0.023 0.000 0.199 147 D C 0.549 176.928 176.300 0.131 0.000 0.978 147 D CA 0.873 54.923 54.000 0.083 0.000 0.829 147 D CB 0.243 41.077 40.800 0.056 0.000 0.981 147 D HN 0.393 nan 8.370 nan 0.000 0.464 148 I N 0.703 121.376 120.570 0.172 0.000 2.752 148 I HA -0.046 4.110 4.170 -0.023 0.000 0.287 148 I C 0.847 177.096 176.117 0.221 0.000 1.188 148 I CA 0.703 62.108 61.300 0.175 0.000 1.427 148 I CB 0.769 38.875 38.000 0.176 0.000 1.365 148 I HN -0.166 nan 8.210 nan 0.000 0.585 149 T N 3.263 117.893 114.554 0.127 0.000 2.883 149 T HA 0.799 5.135 4.350 -0.023 0.000 0.301 149 T C -0.441 174.274 174.700 0.025 0.000 1.158 149 T CA -0.097 62.065 62.100 0.103 0.000 1.007 149 T CB 1.764 70.696 68.868 0.106 0.000 1.186 149 T HN 0.927 nan 8.240 nan 0.000 0.499 150 G N 1.417 110.211 108.800 -0.010 0.000 2.650 150 G HA2 0.372 4.318 3.960 -0.023 0.000 0.310 150 G HA3 0.372 4.318 3.960 -0.023 0.000 0.310 150 G C -0.180 174.688 174.900 -0.053 0.000 1.270 150 G CA -0.540 44.539 45.100 -0.035 0.000 0.810 150 G HN 0.676 nan 8.290 nan 0.000 0.493 151 K N -0.198 120.177 120.400 -0.041 0.000 2.217 151 K HA 0.191 4.497 4.320 -0.023 0.000 0.202 151 K C -0.008 176.576 176.600 -0.026 0.000 1.051 151 K CA 1.730 57.999 56.287 -0.030 0.000 0.952 151 K CB 0.003 32.503 32.500 -0.000 0.000 0.736 151 K HN 0.656 nan 8.250 nan 0.000 0.453 152 D N -3.827 116.555 120.400 -0.031 0.000 2.769 152 D HA 0.049 4.675 4.640 -0.023 0.000 0.309 152 D C 0.120 176.377 176.300 -0.072 0.000 1.315 152 D CA -0.762 53.228 54.000 -0.015 0.000 0.780 152 D CB 0.044 40.903 40.800 0.100 0.000 1.312 152 D HN -0.213 nan 8.370 nan 0.000 0.437 153 c N -0.879 117.675 118.600 -0.076 0.000 2.422 153 c HA -0.070 4.486 4.570 -0.023 0.000 0.279 153 c C 2.317 176.291 174.090 -0.193 0.000 1.305 153 c CA 1.278 57.496 56.329 -0.184 0.000 1.757 153 c CB -1.007 41.418 42.510 -0.142 0.000 1.962 153 c HN 0.624 nan 8.230 nan 0.000 0.499 154 Q N 1.579 121.296 119.800 -0.138 0.000 2.083 154 Q HA -0.117 4.209 4.340 -0.023 0.000 0.198 154 Q C 1.750 177.664 176.000 -0.143 0.000 0.969 154 Q CA 1.920 57.620 55.803 -0.170 0.000 0.838 154 Q CB -0.631 27.986 28.738 -0.201 0.000 0.900 154 Q HN 0.593 nan 8.270 nan 0.000 0.436 155 D N -0.253 120.084 120.400 -0.106 0.000 2.092 155 D HA -0.166 4.460 4.640 -0.023 0.000 0.193 155 D C 1.858 178.095 176.300 -0.105 0.000 0.994 155 D CA 1.483 55.431 54.000 -0.087 0.000 0.828 155 D CB -0.266 40.500 40.800 -0.057 0.000 0.963 155 D HN 0.394 nan 8.370 nan 0.000 0.450 156 I N 0.520 121.005 120.570 -0.141 0.000 2.118 156 I HA -0.321 3.835 4.170 -0.023 0.000 0.241 156 I C 2.472 178.477 176.117 -0.187 0.000 1.070 156 I CA 1.326 62.518 61.300 -0.179 0.000 1.327 156 I CB -0.353 37.455 38.000 -0.321 0.000 1.034 156 I HN 0.035 nan 8.210 nan 0.000 0.405 157 A N 0.663 123.353 122.820 -0.217 0.000 1.972 157 A HA -0.207 4.099 4.320 -0.023 0.000 0.219 157 A C 1.931 179.443 177.584 -0.120 0.000 1.169 157 A CA 1.828 53.757 52.037 -0.178 0.000 0.635 157 A CB -0.614 18.277 19.000 -0.181 0.000 0.810 157 A HN 0.445 nan 8.150 nan 0.000 0.446 158 N N -0.013 118.621 118.700 -0.111 0.000 2.396 158 N HA -0.049 4.677 4.740 -0.023 0.000 0.180 158 N C 1.020 176.493 175.510 -0.063 0.000 1.028 158 N CA 0.848 53.848 53.050 -0.084 0.000 0.893 158 N CB -0.179 38.258 38.487 -0.083 0.000 0.967 158 N HN 0.535 nan 8.380 nan 0.000 0.440 159 K N -0.108 120.255 120.400 -0.062 0.000 2.522 159 K HA 0.151 4.457 4.320 -0.023 0.000 0.194 159 K C 0.633 177.216 176.600 -0.029 0.000 1.026 159 K CA 0.291 56.554 56.287 -0.039 0.000 1.119 159 K CB 0.331 32.813 32.500 -0.029 0.000 0.856 159 K HN 0.217 nan 8.250 nan 0.000 0.513 160 G N 0.810 109.586 108.800 -0.040 0.000 2.201 160 G HA2 -0.258 3.688 3.960 -0.023 0.000 0.212 160 G HA3 -0.258 3.688 3.960 -0.023 0.000 0.212 160 G C 0.259 175.143 174.900 -0.027 0.000 0.994 160 G CA -0.176 44.907 45.100 -0.028 0.000 0.644 160 G HN 0.427 nan 8.290 nan 0.000 0.508 161 A N -0.066 122.729 122.820 -0.042 0.000 2.567 161 A HA 0.569 4.875 4.320 -0.023 0.000 0.240 161 A C 1.149 178.697 177.584 -0.060 0.000 1.053 161 A CA 1.799 53.810 52.037 -0.044 0.000 0.755 161 A CB 0.381 19.302 19.000 -0.131 0.000 0.978 161 A HN 0.407 nan 8.150 nan 0.000 0.507 162 K N -0.200 120.179 120.400 -0.034 0.000 2.387 162 K HA 0.103 4.409 4.320 -0.023 0.000 0.197 162 K C 0.459 177.038 176.600 -0.035 0.000 1.127 162 K CA 1.113 57.382 56.287 -0.031 0.000 0.950 162 K CB 0.395 32.891 32.500 -0.007 0.000 1.017 162 K HN 0.920 nan 8.250 nan 0.000 0.519 163 Q N -0.957 118.817 119.800 -0.043 0.000 2.413 163 Q HA 0.550 4.876 4.340 -0.023 0.000 0.276 163 Q C -0.958 175.006 176.000 -0.059 0.000 1.099 163 Q CA -0.911 54.871 55.803 -0.035 0.000 0.814 163 Q CB 1.997 30.737 28.738 0.004 0.000 1.379 163 Q HN -0.238 nan 8.270 nan 0.000 0.436 164 S N 0.439 116.116 115.700 -0.038 0.000 2.533 164 S HA 0.639 5.095 4.470 -0.023 0.000 0.282 164 S C 0.039 174.613 174.600 -0.045 0.000 1.304 164 S CA 0.452 58.592 58.200 -0.099 0.000 1.063 164 S CB 0.480 63.662 63.200 -0.030 0.000 0.881 164 S HN 0.797 nan 8.310 nan 0.000 0.493 165 G N 1.591 110.317 108.800 -0.124 0.000 2.341 165 G HA2 0.362 4.308 3.960 -0.023 0.000 0.299 165 G HA3 0.362 4.308 3.960 -0.023 0.000 0.299 165 G C -1.816 173.106 174.900 0.037 0.000 1.274 165 G CA -1.067 44.056 45.100 0.038 0.000 0.853 165 G HN 0.589 nan 8.290 nan 0.000 0.493 166 L N 0.423 121.654 121.223 0.013 0.000 2.305 166 L HA 0.623 4.949 4.340 -0.023 0.000 0.281 166 L C -0.965 175.741 176.870 -0.273 0.000 1.085 166 L CA -0.498 54.306 54.840 -0.060 0.000 0.813 166 L CB 0.772 42.764 42.059 -0.111 0.000 1.157 166 L HN 0.482 nan 8.230 nan 0.000 0.436 167 Y N 1.546 121.738 120.300 -0.180 0.000 2.524 167 Y HA 0.445 4.981 4.550 -0.023 0.000 0.347 167 Y C -0.346 175.390 175.900 -0.274 0.000 1.005 167 Y CA -0.698 57.298 58.100 -0.173 0.000 1.025 167 Y CB 1.851 40.242 38.460 -0.114 0.000 1.275 167 Y HN 0.243 nan 8.280 nan 0.000 0.460 168 F N 4.135 124.126 119.950 0.068 0.000 2.427 168 F HA 0.478 4.991 4.527 -0.024 0.000 0.352 168 F C 0.411 176.143 175.800 -0.113 0.000 1.100 168 F CA -0.633 57.338 58.000 -0.048 0.000 1.191 168 F CB 0.437 39.406 39.000 -0.051 0.000 1.128 168 F HN 0.282 nan 8.300 nan 0.000 0.533 169 I N 0.130 120.618 120.570 -0.138 0.000 2.957 169 I HA 0.688 4.844 4.170 -0.023 0.000 0.310 169 I C -1.061 174.759 176.117 -0.495 0.000 1.063 169 I CA -1.086 60.043 61.300 -0.286 0.000 1.033 169 I CB 2.462 40.278 38.000 -0.306 0.000 1.230 169 I HN 0.493 nan 8.210 nan 0.000 0.447 170 K N 3.547 123.761 120.400 -0.310 0.000 2.790 170 K HA 0.481 4.787 4.320 -0.023 0.000 0.253 170 K C -2.829 173.722 176.600 -0.082 0.000 1.082 170 K CA -1.352 54.810 56.287 -0.209 0.000 1.067 170 K CB 1.457 33.891 32.500 -0.110 0.000 1.284 170 K HN 0.401 nan 8.250 nan 0.000 0.529 171 P HA -0.044 nan 4.420 nan 0.000 0.269 171 P C 0.760 178.074 177.300 0.023 0.000 1.217 171 P CA -0.403 62.712 63.100 0.025 0.000 0.783 171 P CB 0.674 32.418 31.700 0.073 0.000 0.898 172 L N 2.411 123.643 121.223 0.015 0.000 2.043 172 L HA -0.206 4.120 4.340 -0.023 0.000 0.212 172 L C 1.473 178.352 176.870 0.015 0.000 1.075 172 L CA 2.041 56.888 54.840 0.011 0.000 0.752 172 L CB -0.471 41.594 42.059 0.011 0.000 0.891 172 L HN 0.286 nan 8.230 nan 0.000 0.432 173 K N -0.342 120.066 120.400 0.013 0.000 2.410 173 K HA 0.319 4.625 4.320 -0.023 0.000 0.200 173 K C 0.372 176.992 176.600 0.033 0.000 1.023 173 K CA 0.218 56.514 56.287 0.015 0.000 1.149 173 K CB 0.244 32.743 32.500 -0.001 0.000 0.859 173 K HN 0.354 nan 8.250 nan 0.000 0.514 174 A N 1.363 124.216 122.820 0.055 0.000 2.302 174 A HA 0.229 4.535 4.320 -0.023 0.000 0.285 174 A C 0.558 178.185 177.584 0.072 0.000 1.105 174 A CA -0.640 51.453 52.037 0.092 0.000 0.816 174 A CB 0.461 19.570 19.000 0.183 0.000 1.067 174 A HN 0.107 nan 8.150 nan 0.000 0.489 175 N N 0.175 118.920 118.700 0.076 0.000 2.255 175 N HA -0.011 4.715 4.740 -0.023 0.000 0.192 175 N C 0.562 176.107 175.510 0.058 0.000 1.049 175 N CA 0.765 53.848 53.050 0.055 0.000 0.886 175 N CB -0.510 38.006 38.487 0.047 0.000 1.064 175 N HN 0.754 nan 8.380 nan 0.000 0.457 176 Q N 1.475 121.325 119.800 0.083 0.000 2.260 176 Q HA 0.106 4.432 4.340 -0.023 0.000 0.238 176 Q C -0.260 175.826 176.000 0.144 0.000 0.948 176 Q CA -0.444 55.410 55.803 0.084 0.000 0.895 176 Q CB 0.955 29.744 28.738 0.085 0.000 1.218 176 Q HN 0.247 nan 8.270 nan 0.000 0.470 177 Q N 1.542 121.384 119.800 0.071 0.000 2.317 177 Q HA 0.476 4.802 4.340 -0.023 0.000 0.229 177 Q C -1.011 175.119 176.000 0.217 0.000 0.984 177 Q CA -0.491 55.332 55.803 0.033 0.000 0.911 177 Q CB 0.739 29.425 28.738 -0.087 0.000 1.217 177 Q HN 0.527 nan 8.270 nan 0.000 0.501 178 F N -1.658 118.399 119.950 0.177 0.000 2.631 178 F HA 0.553 5.066 4.527 -0.023 0.000 0.308 178 F C -1.620 174.305 175.800 0.209 0.000 1.097 178 F CA -1.623 56.493 58.000 0.193 0.000 0.952 178 F CB 0.778 39.815 39.000 0.062 0.000 1.307 178 F HN 0.484 nan 8.300 nan 0.000 0.450 179 L N 3.298 124.669 121.223 0.247 0.000 2.417 179 L HA 0.798 5.124 4.340 -0.023 0.000 0.268 179 L C -0.390 176.486 176.870 0.010 0.000 1.158 179 L CA -0.287 54.486 54.840 -0.112 0.000 0.819 179 L CB 1.435 43.319 42.059 -0.291 0.000 1.112 179 L HN 0.806 nan 8.230 nan 0.000 0.458 180 V N 1.350 121.234 119.914 -0.050 0.000 3.188 180 V HA 0.434 4.540 4.120 -0.023 0.000 0.305 180 V C -1.340 174.775 176.094 0.034 0.000 1.232 180 V CA -1.087 61.217 62.300 0.007 0.000 1.043 180 V CB 1.288 33.167 31.823 0.094 0.000 1.068 180 V HN 0.654 nan 8.190 nan 0.000 0.439 181 Y N 1.264 121.519 120.300 -0.074 0.000 2.350 181 Y HA 0.663 5.198 4.550 -0.024 0.000 0.340 181 Y C -0.024 175.943 175.900 0.112 0.000 1.006 181 Y CA -0.518 57.604 58.100 0.037 0.000 1.166 181 Y CB 0.832 39.330 38.460 0.063 0.000 1.168 181 Y HN 0.917 nan 8.280 nan 0.000 0.502 182 c N 6.799 125.184 118.600 -0.358 0.000 2.281 182 c HA 0.296 4.852 4.570 -0.023 0.000 0.325 182 c C -0.037 173.731 174.090 -0.536 0.000 1.282 182 c CA -0.921 55.205 56.329 -0.337 0.000 1.640 182 c CB -0.074 42.177 42.510 -0.430 0.000 2.288 182 c HN 0.826 nan 8.230 nan 0.000 0.507 183 E N 3.298 123.364 120.200 -0.224 0.000 2.146 183 E HA 0.561 4.897 4.350 -0.023 0.000 0.282 183 E C -1.233 175.379 176.600 0.020 0.000 0.989 183 E CA -0.249 56.102 56.400 -0.082 0.000 0.799 183 E CB 0.613 30.382 29.700 0.115 0.000 1.088 183 E HN 0.674 nan 8.360 nan 0.000 0.397 184 I N 5.324 125.878 120.570 -0.028 0.000 2.439 184 I HA 0.155 4.311 4.170 -0.023 0.000 0.283 184 I C -0.281 175.845 176.117 0.015 0.000 1.023 184 I CA -0.871 60.419 61.300 -0.017 0.000 1.100 184 I CB 1.314 39.252 38.000 -0.105 0.000 1.238 184 I HN 0.583 nan 8.210 nan 0.000 0.445 185 D N 4.509 124.944 120.400 0.057 0.000 2.506 185 D HA 0.180 4.806 4.640 -0.023 0.000 0.272 185 D C 1.380 177.689 176.300 0.016 0.000 1.214 185 D CA -0.630 53.396 54.000 0.043 0.000 1.067 185 D CB 0.656 41.501 40.800 0.075 0.000 1.117 185 D HN 0.485 nan 8.370 nan 0.000 0.578 186 G N -1.314 107.492 108.800 0.011 0.000 2.535 186 G HA2 -0.143 3.803 3.960 -0.023 0.000 0.218 186 G HA3 -0.143 3.803 3.960 -0.023 0.000 0.218 186 G C 0.937 175.833 174.900 -0.007 0.000 1.122 186 G CA 0.394 45.494 45.100 -0.001 0.000 0.769 186 G HN 0.395 nan 8.290 nan 0.000 0.549 187 S N -0.409 115.289 115.700 -0.003 0.000 2.557 187 S HA 0.388 4.844 4.470 -0.023 0.000 0.223 187 S C 1.605 176.184 174.600 -0.035 0.000 0.969 187 S CA 0.453 58.644 58.200 -0.016 0.000 0.927 187 S CB 0.413 63.607 63.200 -0.010 0.000 0.806 187 S HN 1.090 nan 8.310 nan 0.000 0.489 188 G N 2.247 111.024 108.800 -0.038 0.000 2.136 188 G HA2 -0.240 3.706 3.960 -0.023 0.000 0.242 188 G HA3 -0.240 3.706 3.960 -0.023 0.000 0.242 188 G C -0.429 174.414 174.900 -0.094 0.000 0.989 188 G CA -0.456 44.606 45.100 -0.064 0.000 0.682 188 G HN 0.565 nan 8.290 nan 0.000 0.522 189 N N 0.374 119.030 118.700 -0.074 0.000 2.444 189 N HA 0.525 5.251 4.740 -0.023 0.000 0.271 189 N C 0.423 175.860 175.510 -0.121 0.000 1.069 189 N CA 0.440 53.405 53.050 -0.143 0.000 0.965 189 N CB 1.464 39.904 38.487 -0.079 0.000 1.092 189 N HN 0.406 nan 8.380 nan 0.000 0.476 190 G N 1.801 110.462 108.800 -0.232 0.000 2.716 190 G HA2 0.279 4.225 3.960 -0.023 0.000 0.333 190 G HA3 0.279 4.225 3.960 -0.023 0.000 0.333 190 G C -1.151 173.649 174.900 -0.167 0.000 1.168 190 G CA -0.599 44.400 45.100 -0.168 0.000 1.064 190 G HN 0.479 nan 8.290 nan 0.000 0.479 191 W N 1.786 123.046 121.300 -0.066 0.000 2.287 191 W HA 0.409 5.055 4.660 -0.023 0.000 0.313 191 W C 0.472 177.000 176.519 0.014 0.000 1.267 191 W CA -0.401 56.941 57.345 -0.005 0.000 1.201 191 W CB 1.270 30.729 29.460 -0.003 0.000 1.196 191 W HN 0.252 nan 8.180 nan 0.000 0.536 192 T N 3.368 118.090 114.554 0.279 0.000 2.747 192 T HA 0.278 4.614 4.350 -0.023 0.000 0.301 192 T C -0.065 174.823 174.700 0.315 0.000 0.952 192 T CA -0.623 61.626 62.100 0.247 0.000 0.983 192 T CB 0.111 69.111 68.868 0.221 0.000 0.930 192 T HN 0.085 nan 8.240 nan 0.000 0.494 193 V N 5.722 125.835 119.914 0.332 0.000 2.455 193 V HA 0.186 4.292 4.120 -0.023 0.000 0.273 193 V C 0.759 177.098 176.094 0.407 0.000 1.045 193 V CA -0.211 62.272 62.300 0.306 0.000 0.976 193 V CB -0.225 31.852 31.823 0.423 0.000 0.993 193 V HN 0.951 nan 8.190 nan 0.000 0.475 194 F N 1.684 121.732 119.950 0.164 0.000 2.724 194 F HA 0.477 4.990 4.527 -0.023 0.000 0.306 194 F C 0.464 176.154 175.800 -0.183 0.000 1.100 194 F CA -0.057 57.972 58.000 0.047 0.000 1.255 194 F CB 0.293 39.204 39.000 -0.149 0.000 1.072 194 F HN 0.437 nan 8.300 nan 0.000 0.589 195 Q N 1.783 121.303 119.800 -0.465 0.000 2.379 195 Q HA 0.501 4.827 4.340 -0.023 0.000 0.278 195 Q C -1.939 173.688 176.000 -0.622 0.000 1.068 195 Q CA -0.611 54.975 55.803 -0.361 0.000 0.816 195 Q CB 2.838 31.677 28.738 0.168 0.000 1.387 195 Q HN 0.261 nan 8.270 nan 0.000 0.413 196 K N 1.859 121.898 120.400 -0.602 0.000 2.550 196 K HA 0.528 4.834 4.320 -0.023 0.000 0.252 196 K C -1.619 174.841 176.600 -0.234 0.000 0.943 196 K CA -0.430 55.572 56.287 -0.476 0.000 0.806 196 K CB 1.250 33.357 32.500 -0.655 0.000 1.289 196 K HN 0.472 nan 8.250 nan 0.000 0.435 197 R N 3.570 123.941 120.500 -0.215 0.000 2.795 197 R HA 0.595 4.921 4.340 -0.023 0.000 0.275 197 R C -0.223 175.994 176.300 -0.138 0.000 0.981 197 R CA -0.754 55.240 56.100 -0.176 0.000 0.917 197 R CB 1.209 31.396 30.300 -0.189 0.000 1.202 197 R HN 0.662 nan 8.270 nan 0.000 0.469 198 L N -2.206 118.927 121.223 -0.150 0.000 3.094 198 L HA 0.299 4.625 4.340 -0.023 0.000 0.338 198 L C 0.374 177.119 176.870 -0.209 0.000 1.018 198 L CA 0.277 55.031 54.840 -0.142 0.000 1.520 198 L CB -0.050 41.927 42.059 -0.136 0.000 2.533 198 L HN 0.531 nan 8.230 nan 0.000 0.576 199 D N -0.162 119.979 120.400 -0.431 0.000 2.516 199 D HA 0.339 4.965 4.640 -0.023 0.000 0.241 199 D C 1.485 177.267 176.300 -0.864 0.000 1.246 199 D CA 0.473 54.192 54.000 -0.468 0.000 0.808 199 D CB 0.415 41.102 40.800 -0.188 0.000 1.147 199 D HN 0.525 nan 8.370 nan 0.000 0.527 200 G N 1.014 109.049 108.800 -1.274 0.000 2.168 200 G HA2 -0.381 3.565 3.960 -0.023 0.000 0.257 200 G HA3 -0.381 3.565 3.960 -0.023 0.000 0.257 200 G C 1.254 176.015 174.900 -0.231 0.000 0.997 200 G CA 1.192 45.813 45.100 -0.798 0.000 0.708 200 G HN 0.766 nan 8.290 nan 0.000 0.520 201 S N -1.770 113.830 115.700 -0.167 0.000 2.382 201 S HA 0.185 4.641 4.470 -0.023 0.000 0.228 201 S C 1.093 175.720 174.600 0.045 0.000 1.027 201 S CA 1.256 59.431 58.200 -0.042 0.000 0.991 201 S CB 0.203 63.382 63.200 -0.035 0.000 0.823 201 S HN 0.936 nan 8.310 nan 0.000 0.469 202 V N 2.958 122.948 119.914 0.126 0.000 2.439 202 V HA 0.368 4.474 4.120 -0.023 0.000 0.282 202 V C -0.287 175.983 176.094 0.293 0.000 1.039 202 V CA -0.862 61.563 62.300 0.208 0.000 0.913 202 V CB 1.437 33.409 31.823 0.248 0.000 0.983 202 V HN 0.330 nan 8.190 nan 0.000 0.460 203 D N 3.197 123.697 120.400 0.166 0.000 2.325 203 D HA 0.174 4.800 4.640 -0.023 0.000 0.251 203 D C 0.133 176.508 176.300 0.125 0.000 1.196 203 D CA -0.074 54.013 54.000 0.146 0.000 0.866 203 D CB 0.804 41.620 40.800 0.027 0.000 1.101 203 D HN 0.363 nan 8.370 nan 0.000 0.476 204 F N 2.274 122.274 119.950 0.083 0.000 2.692 204 F HA 0.149 4.662 4.527 -0.023 0.000 0.303 204 F C 1.524 177.383 175.800 0.100 0.000 1.114 204 F CA -0.105 57.992 58.000 0.160 0.000 1.361 204 F CB 0.060 39.217 39.000 0.262 0.000 1.063 204 F HN 0.227 nan 8.300 nan 0.000 0.550 205 K N 2.221 122.692 120.400 0.119 0.000 2.142 205 K HA 0.133 4.439 4.320 -0.023 0.000 0.250 205 K C -0.377 176.254 176.600 0.052 0.000 1.148 205 K CA -0.015 56.340 56.287 0.115 0.000 1.040 205 K CB -0.172 32.348 32.500 0.033 0.000 1.569 205 K HN -0.087 nan 8.250 nan 0.000 0.361 206 K N 2.005 122.497 120.400 0.154 0.000 2.328 206 K HA 0.177 4.483 4.320 -0.023 0.000 0.246 206 K C -0.117 176.725 176.600 0.404 0.000 0.955 206 K CA -0.941 55.365 56.287 0.033 0.000 0.817 206 K CB 1.448 33.520 32.500 -0.713 0.000 1.208 206 K HN 0.589 nan 8.250 nan 0.000 0.432 207 N N -0.291 118.618 118.700 0.348 0.000 2.290 207 N HA -0.032 4.694 4.740 -0.023 0.000 0.269 207 N C 0.965 176.650 175.510 0.291 0.000 1.295 207 N CA -0.321 52.891 53.050 0.271 0.000 0.932 207 N CB 0.320 38.920 38.487 0.190 0.000 1.128 207 N HN 0.716 nan 8.380 nan 0.000 0.532 208 W N -0.113 121.189 121.300 0.003 0.000 2.408 208 W HA -0.004 4.642 4.660 -0.023 0.000 0.311 208 W C 1.568 178.169 176.519 0.136 0.000 1.190 208 W CA 0.789 58.185 57.345 0.084 0.000 1.321 208 W CB -0.314 29.142 29.460 -0.007 0.000 1.143 208 W HN 0.437 nan 8.180 nan 0.000 0.501 209 I N 1.240 121.919 120.570 0.181 0.000 2.151 209 I HA -0.429 3.727 4.170 -0.023 0.000 0.243 209 I C 2.649 178.774 176.117 0.015 0.000 1.080 209 I CA 1.871 63.212 61.300 0.067 0.000 1.339 209 I CB -0.765 37.300 38.000 0.108 0.000 1.039 209 I HN 0.120 nan 8.210 nan 0.000 0.409 210 Q N -0.375 119.461 119.800 0.061 0.000 2.061 210 Q HA -0.240 4.086 4.340 -0.023 0.000 0.204 210 Q C 2.190 178.252 176.000 0.103 0.000 0.984 210 Q CA 1.922 57.747 55.803 0.037 0.000 0.846 210 Q CB -0.215 28.476 28.738 -0.078 0.000 0.902 210 Q HN 0.529 nan 8.270 nan 0.000 0.421 211 Y N 0.614 120.934 120.300 0.034 0.000 2.373 211 Y HA -0.145 4.391 4.550 -0.023 0.000 0.293 211 Y C 2.347 178.150 175.900 -0.161 0.000 1.129 211 Y CA 1.037 59.150 58.100 0.020 0.000 1.226 211 Y CB 0.118 38.500 38.460 -0.130 0.000 1.000 211 Y HN 0.008 nan 8.280 nan 0.000 0.549 212 K N 0.292 120.539 120.400 -0.255 0.000 2.025 212 K HA -0.167 4.139 4.320 -0.023 0.000 0.207 212 K C 1.548 178.010 176.600 -0.230 0.000 1.049 212 K CA 1.640 57.683 56.287 -0.408 0.000 0.933 212 K CB 0.108 32.398 32.500 -0.350 0.000 0.714 212 K HN 0.199 nan 8.250 nan 0.000 0.438 213 E N -0.260 119.877 120.200 -0.105 0.000 2.190 213 E HA 0.093 4.429 4.350 -0.023 0.000 0.191 213 E C 0.708 177.261 176.600 -0.079 0.000 0.978 213 E CA 0.833 57.180 56.400 -0.088 0.000 0.839 213 E CB 0.505 30.182 29.700 -0.038 0.000 0.787 213 E HN 0.495 nan 8.360 nan 0.000 0.473 214 G N 1.029 109.844 108.800 0.026 0.000 2.576 214 G HA2 0.089 4.035 3.960 -0.023 0.000 0.686 214 G HA3 0.089 4.035 3.960 -0.023 0.000 0.686 214 G C -0.735 174.233 174.900 0.114 0.000 1.242 214 G CA -0.493 44.627 45.100 0.033 0.000 0.819 214 G HN 0.149 nan 8.290 nan 0.000 0.655 215 F N -0.784 119.112 119.950 -0.089 0.000 2.745 215 F HA 0.938 5.451 4.527 -0.023 0.000 0.316 215 F C 0.763 176.482 175.800 -0.135 0.000 1.155 215 F CA -0.200 57.698 58.000 -0.169 0.000 0.937 215 F CB 1.215 40.064 39.000 -0.253 0.000 1.361 215 F HN 2.494 nan 8.300 nan 0.000 0.472 216 G N 0.764 109.541 108.800 -0.039 0.000 2.627 216 G HA2 0.187 4.133 3.960 -0.023 0.000 0.214 216 G HA3 0.187 4.133 3.960 -0.023 0.000 0.214 216 G C -2.012 172.763 174.900 -0.208 0.000 1.331 216 G CA -0.503 44.578 45.100 -0.033 0.000 0.891 216 G HN 1.280 nan 8.290 nan 0.000 0.539 217 H N -1.380 117.714 119.070 0.041 0.000 2.768 217 H HA 0.697 5.239 4.556 -0.023 0.000 0.371 217 H C 0.150 175.434 175.328 -0.074 0.000 1.151 217 H CA -0.695 55.341 56.048 -0.020 0.000 1.165 217 H CB 1.528 31.288 29.762 -0.003 0.000 1.722 217 H HN 0.557 nan 8.280 nan 0.000 0.543 218 L N 1.902 123.089 121.223 -0.060 0.000 2.334 218 L HA 0.551 4.877 4.340 -0.023 0.000 0.277 218 L C -0.055 176.798 176.870 -0.028 0.000 1.075 218 L CA -0.532 54.211 54.840 -0.163 0.000 0.804 218 L CB 1.190 43.099 42.059 -0.251 0.000 1.174 218 L HN 0.694 nan 8.230 nan 0.000 0.438 219 S N 0.917 116.608 115.700 -0.015 0.000 2.548 219 S HA 0.547 5.003 4.470 -0.023 0.000 0.286 219 S C -2.416 172.236 174.600 0.087 0.000 1.098 219 S CA -1.341 56.867 58.200 0.013 0.000 0.930 219 S CB 2.275 65.469 63.200 -0.010 0.000 1.070 219 S HN 0.291 nan 8.310 nan 0.000 0.480 220 P HA -0.029 nan 4.420 nan 0.000 0.217 220 P C 1.460 178.910 177.300 0.250 0.000 1.151 220 P CA 1.460 64.672 63.100 0.186 0.000 0.828 220 P CB -0.370 31.382 31.700 0.086 0.000 0.788 221 T N -4.393 110.234 114.554 0.121 0.000 3.163 221 T HA 0.188 4.524 4.350 -0.023 0.000 0.260 221 T C 1.340 176.058 174.700 0.029 0.000 1.156 221 T CA 0.370 62.525 62.100 0.091 0.000 1.072 221 T CB -1.432 67.454 68.868 0.031 0.000 0.937 221 T HN 0.266 nan 8.240 nan 0.000 0.528 222 G N 2.174 110.905 108.800 -0.115 0.000 2.372 222 G HA2 -0.219 3.727 3.960 -0.023 0.000 0.297 222 G HA3 -0.219 3.727 3.960 -0.023 0.000 0.297 222 G C 0.365 175.098 174.900 -0.278 0.000 1.005 222 G CA 0.420 45.159 45.100 -0.602 0.000 1.173 222 G HN 1.092 nan 8.290 nan 0.000 0.511 223 T N -2.741 111.723 114.554 -0.150 0.000 3.393 223 T HA 0.552 4.888 4.350 -0.023 0.000 0.298 223 T C 0.404 175.070 174.700 -0.057 0.000 1.004 223 T CA 0.584 62.629 62.100 -0.092 0.000 0.956 223 T CB 0.636 69.468 68.868 -0.059 0.000 1.182 223 T HN 1.357 nan 8.240 nan 0.000 0.497 224 T N -1.331 113.209 114.554 -0.023 0.000 2.906 224 T HA 0.612 4.948 4.350 -0.023 0.000 0.295 224 T C -0.919 173.848 174.700 0.111 0.000 1.061 224 T CA -0.903 61.225 62.100 0.047 0.000 1.000 224 T CB 2.183 71.106 68.868 0.090 0.000 1.103 224 T HN 0.205 nan 8.240 nan 0.000 0.486 225 E N 1.267 121.539 120.200 0.119 0.000 2.289 225 E HA 0.558 4.894 4.350 -0.023 0.000 0.278 225 E C -0.842 175.914 176.600 0.260 0.000 1.032 225 E CA -0.556 55.937 56.400 0.154 0.000 0.854 225 E CB 0.765 30.596 29.700 0.217 0.000 1.046 225 E HN 0.657 nan 8.360 nan 0.000 0.409 226 F N 0.210 120.233 119.950 0.122 0.000 2.693 226 F HA 0.513 5.026 4.527 -0.023 0.000 0.309 226 F C -1.899 173.870 175.800 -0.052 0.000 1.129 226 F CA -1.229 56.713 58.000 -0.097 0.000 0.948 226 F CB 1.292 40.225 39.000 -0.110 0.000 1.315 226 F HN 0.485 nan 8.300 nan 0.000 0.447 227 W N 6.027 127.060 121.300 -0.446 0.000 2.475 227 W HA 0.374 5.020 4.660 -0.023 0.000 0.320 227 W C -0.367 176.099 176.519 -0.088 0.000 1.022 227 W CA -0.965 56.178 57.345 -0.336 0.000 1.240 227 W CB 2.121 31.036 29.460 -0.908 0.000 1.328 227 W HN 0.884 nan 8.180 nan 0.000 0.439 228 L N 5.503 126.541 121.223 -0.309 0.000 2.079 228 L HA 0.141 4.467 4.340 -0.023 0.000 0.210 228 L C 0.877 177.481 176.870 -0.443 0.000 1.081 228 L CA 2.665 57.351 54.840 -0.256 0.000 0.752 228 L CB -0.724 41.265 42.059 -0.117 0.000 0.896 228 L HN 0.699 nan 8.230 nan 0.000 0.433 229 G N -1.411 106.928 108.800 -0.770 0.000 3.226 229 G HA2 -0.203 3.743 3.960 -0.023 0.000 0.685 229 G HA3 -0.203 3.743 3.960 -0.023 0.000 0.685 229 G C 0.117 174.706 174.900 -0.517 0.000 1.207 229 G CA -0.040 44.815 45.100 -0.409 0.000 0.877 229 G HN 0.314 nan 8.290 nan 0.000 0.585 230 N N 0.237 118.664 118.700 -0.454 0.000 2.061 230 N HA -0.196 4.530 4.740 -0.023 0.000 0.193 230 N C 2.057 177.121 175.510 -0.742 0.000 1.030 230 N CA 1.756 54.322 53.050 -0.805 0.000 0.856 230 N CB -0.046 37.480 38.487 -1.603 0.000 1.023 230 N HN 0.700 nan 8.380 nan 0.000 0.424 231 E N 1.516 121.335 120.200 -0.634 0.000 2.070 231 E HA -0.207 4.129 4.350 -0.023 0.000 0.197 231 E C 1.468 177.951 176.600 -0.195 0.000 1.004 231 E CA 1.611 57.899 56.400 -0.188 0.000 0.805 231 E CB 0.042 29.684 29.700 -0.096 0.000 0.744 231 E HN 0.279 nan 8.360 nan 0.000 0.451 232 K N -0.150 120.004 120.400 -0.411 0.000 2.002 232 K HA -0.094 4.212 4.320 -0.023 0.000 0.209 232 K C 2.333 178.745 176.600 -0.313 0.000 1.048 232 K CA 1.743 57.690 56.287 -0.567 0.000 0.930 232 K CB -0.353 31.612 32.500 -0.891 0.000 0.714 232 K HN 0.187 nan 8.250 nan 0.000 0.438 233 I N 0.606 120.969 120.570 -0.345 0.000 2.194 233 I HA -0.332 3.824 4.170 -0.023 0.000 0.246 233 I C 2.620 178.635 176.117 -0.171 0.000 1.093 233 I CA 1.597 62.706 61.300 -0.318 0.000 1.355 233 I CB -0.457 37.199 38.000 -0.573 0.000 1.046 233 I HN 0.285 nan 8.210 nan 0.000 0.413 234 H N 1.466 120.428 119.070 -0.180 0.000 2.293 234 H HA -0.155 4.387 4.556 -0.023 0.000 0.300 234 H C 2.079 177.366 175.328 -0.069 0.000 1.082 234 H CA 1.888 57.893 56.048 -0.071 0.000 1.308 234 H CB -0.412 29.406 29.762 0.094 0.000 1.375 234 H HN 0.196 nan 8.280 nan 0.000 0.495 235 L N -0.198 120.829 121.223 -0.326 0.000 1.989 235 L HA -0.169 4.157 4.340 -0.023 0.000 0.211 235 L C 2.687 179.449 176.870 -0.180 0.000 1.071 235 L CA 1.693 56.354 54.840 -0.299 0.000 0.749 235 L CB -0.500 41.510 42.059 -0.081 0.000 0.890 235 L HN 0.317 nan 8.230 nan 0.000 0.431 236 I N -0.288 120.217 120.570 -0.108 0.000 2.335 236 I HA -0.259 3.897 4.170 -0.023 0.000 0.251 236 I C 2.346 178.219 176.117 -0.408 0.000 1.129 236 I CA 1.620 62.837 61.300 -0.138 0.000 1.402 236 I CB -0.336 37.624 38.000 -0.066 0.000 1.069 236 I HN 0.347 nan 8.210 nan 0.000 0.424 237 S N -1.329 114.143 115.700 -0.380 0.000 2.540 237 S HA 0.060 4.516 4.470 -0.023 0.000 0.218 237 S C 1.152 175.650 174.600 -0.172 0.000 0.977 237 S CA 0.242 58.187 58.200 -0.425 0.000 0.918 237 S CB -0.302 62.739 63.200 -0.263 0.000 0.806 237 S HN 0.464 nan 8.310 nan 0.000 0.496 238 T N -0.678 113.775 114.554 -0.168 0.000 3.380 238 T HA 0.354 4.690 4.350 -0.023 0.000 0.289 238 T C -0.373 174.292 174.700 -0.058 0.000 1.012 238 T CA -0.612 61.429 62.100 -0.099 0.000 0.944 238 T CB -0.264 68.516 68.868 -0.147 0.000 1.172 238 T HN 0.327 nan 8.240 nan 0.000 0.502 239 Q N 1.893 121.690 119.800 -0.004 0.000 2.296 239 Q HA 0.400 4.726 4.340 -0.023 0.000 0.263 239 Q C -0.131 175.895 176.000 0.044 0.000 1.026 239 Q CA -0.421 55.396 55.803 0.023 0.000 0.912 239 Q CB 0.633 29.405 28.738 0.057 0.000 1.198 239 Q HN 0.335 nan 8.270 nan 0.000 0.407 240 S N 2.880 118.596 115.700 0.026 0.000 4.359 240 S HA -0.084 4.372 4.470 -0.023 0.000 0.523 240 S C 0.582 175.206 174.600 0.039 0.000 0.950 240 S CA 0.604 58.821 58.200 0.029 0.000 1.346 240 S CB -0.626 62.587 63.200 0.022 0.000 0.952 240 S HN 0.910 nan 8.310 nan 0.000 0.516 241 A N 3.548 126.395 122.820 0.045 0.000 2.578 241 A HA -0.191 4.115 4.320 -0.023 0.000 0.298 241 A C 0.117 177.737 177.584 0.059 0.000 1.472 241 A CA 0.601 52.667 52.037 0.049 0.000 0.734 241 A CB -1.914 17.108 19.000 0.036 0.000 1.091 241 A HN 0.793 nan 8.150 nan 0.000 0.426 242 I N 1.741 122.365 120.570 0.090 0.000 2.493 242 I HA 0.283 4.439 4.170 -0.023 0.000 0.279 242 I C -2.112 174.097 176.117 0.153 0.000 1.045 242 I CA -2.053 59.307 61.300 0.101 0.000 1.106 242 I CB 1.898 39.974 38.000 0.126 0.000 1.216 242 I HN 0.245 nan 8.210 nan 0.000 0.459 243 P HA 0.044 nan 4.420 nan 0.000 0.263 243 P C -1.278 176.112 177.300 0.150 0.000 1.195 243 P CA 0.500 63.683 63.100 0.139 0.000 0.762 243 P CB 0.472 32.252 31.700 0.133 0.000 0.799 244 Y N 1.556 121.940 120.300 0.141 0.000 2.567 244 Y HA 0.601 5.137 4.550 -0.023 0.000 0.333 244 Y C 0.187 176.238 175.900 0.252 0.000 1.106 244 Y CA -0.546 57.671 58.100 0.196 0.000 1.157 244 Y CB 2.203 40.794 38.460 0.218 0.000 1.277 244 Y HN 0.484 nan 8.280 nan 0.000 0.490 245 A N 2.655 125.746 122.820 0.451 0.000 2.414 245 A HA 0.667 4.973 4.320 -0.023 0.000 0.306 245 A C -2.244 175.545 177.584 0.342 0.000 1.054 245 A CA -0.628 51.639 52.037 0.385 0.000 0.724 245 A CB 1.286 20.515 19.000 0.381 0.000 1.267 245 A HN 0.646 nan 8.150 nan 0.000 0.418 246 L N 1.703 123.062 121.223 0.225 0.000 2.313 246 L HA 0.776 5.102 4.340 -0.023 0.000 0.283 246 L C -0.040 176.935 176.870 0.176 0.000 1.013 246 L CA -0.310 54.548 54.840 0.030 0.000 0.816 246 L CB 1.363 43.107 42.059 -0.525 0.000 1.236 246 L HN 0.767 nan 8.230 nan 0.000 0.419 247 R N 3.884 124.484 120.500 0.166 0.000 2.460 247 R HA 0.756 5.082 4.340 -0.023 0.000 0.303 247 R C -1.667 174.532 176.300 -0.168 0.000 0.968 247 R CA -0.668 55.419 56.100 -0.022 0.000 0.889 247 R CB 1.647 31.805 30.300 -0.238 0.000 1.123 247 R HN 0.615 nan 8.270 nan 0.000 0.455 248 V N 3.776 123.564 119.914 -0.209 0.000 2.435 248 V HA 0.319 4.425 4.120 -0.023 0.000 0.290 248 V C -0.435 175.403 176.094 -0.428 0.000 1.030 248 V CA -0.533 61.559 62.300 -0.347 0.000 0.881 248 V CB 1.673 33.197 31.823 -0.498 0.000 0.983 248 V HN 0.823 nan 8.190 nan 0.000 0.445 249 E N 4.273 124.222 120.200 -0.418 0.000 2.185 249 E HA 0.487 4.823 4.350 -0.023 0.000 0.261 249 E C -1.446 174.919 176.600 -0.391 0.000 0.879 249 E CA -0.668 55.488 56.400 -0.407 0.000 0.756 249 E CB 1.621 31.107 29.700 -0.357 0.000 1.152 249 E HN 0.330 nan 8.360 nan 0.000 0.416 250 L N 2.159 123.110 121.223 -0.454 0.000 2.358 250 L HA 0.551 4.877 4.340 -0.023 0.000 0.268 250 L C -0.056 176.668 176.870 -0.244 0.000 1.032 250 L CA -0.429 54.201 54.840 -0.350 0.000 0.805 250 L CB 1.171 42.997 42.059 -0.388 0.000 1.253 250 L HN 0.622 nan 8.230 nan 0.000 0.452 251 E N 0.239 120.404 120.200 -0.059 0.000 2.307 251 E HA 0.284 4.620 4.350 -0.023 0.000 0.280 251 E C -1.511 175.144 176.600 0.091 0.000 0.900 251 E CA -0.590 55.828 56.400 0.031 0.000 0.790 251 E CB 1.654 31.296 29.700 -0.097 0.000 1.261 251 E HN 0.724 nan 8.360 nan 0.000 0.405 252 D N 1.881 122.465 120.400 0.307 0.000 2.414 252 D HA 0.052 4.678 4.640 -0.023 0.000 0.251 252 D C 0.039 176.372 176.300 0.055 0.000 1.252 252 D CA -0.267 53.887 54.000 0.257 0.000 0.999 252 D CB 0.366 41.386 40.800 0.367 0.000 1.093 252 D HN 0.476 nan 8.370 nan 0.000 0.515 253 W N -0.834 120.597 121.300 0.217 0.000 3.433 253 W HA 0.296 4.942 4.660 -0.023 0.000 0.376 253 W C 0.440 177.036 176.519 0.128 0.000 1.160 253 W CA -0.396 57.035 57.345 0.144 0.000 1.832 253 W CB -0.400 29.140 29.460 0.132 0.000 1.011 253 W HN 0.241 nan 8.180 nan 0.000 0.766 254 N N -0.782 118.069 118.700 0.250 0.000 2.142 254 N HA 0.133 4.859 4.740 -0.023 0.000 0.233 254 N C 1.298 176.878 175.510 0.118 0.000 1.335 254 N CA 0.830 53.981 53.050 0.169 0.000 0.837 254 N CB 1.322 39.890 38.487 0.136 0.000 1.238 254 N HN 0.214 nan 8.380 nan 0.000 0.501 255 G N 1.382 110.244 108.800 0.103 0.000 2.490 255 G HA2 -0.290 3.656 3.960 -0.023 0.000 0.214 255 G HA3 -0.290 3.656 3.960 -0.023 0.000 0.214 255 G C 0.133 175.086 174.900 0.087 0.000 1.151 255 G CA -0.374 44.769 45.100 0.073 0.000 0.684 255 G HN 0.326 nan 8.290 nan 0.000 0.518 256 R N 1.859 122.444 120.500 0.142 0.000 2.623 256 R HA 0.487 4.813 4.340 -0.023 0.000 0.271 256 R C 0.536 176.979 176.300 0.239 0.000 1.043 256 R CA 0.961 57.178 56.100 0.194 0.000 1.083 256 R CB 0.419 30.882 30.300 0.271 0.000 0.974 256 R HN 0.554 nan 8.270 nan 0.000 0.436 257 T N -1.648 112.964 114.554 0.097 0.000 2.916 257 T HA 0.619 4.955 4.350 -0.023 0.000 0.292 257 T C -0.453 174.070 174.700 -0.294 0.000 1.055 257 T CA -0.936 61.111 62.100 -0.089 0.000 1.009 257 T CB 1.947 70.737 68.868 -0.131 0.000 1.118 257 T HN 0.609 nan 8.240 nan 0.000 0.497 258 S N 0.433 115.752 115.700 -0.636 0.000 2.536 258 S HA 0.771 5.227 4.470 -0.023 0.000 0.271 258 S C -0.327 173.906 174.600 -0.613 0.000 1.134 258 S CA -0.645 57.111 58.200 -0.740 0.000 0.897 258 S CB 1.508 63.837 63.200 -1.452 0.000 1.094 258 S HN 1.358 nan 8.310 nan 0.000 0.473 259 T N -1.077 113.222 114.554 -0.424 0.000 2.950 259 T HA 0.905 5.241 4.350 -0.023 0.000 0.288 259 T C -0.358 174.189 174.700 -0.255 0.000 1.035 259 T CA -0.713 61.175 62.100 -0.352 0.000 1.028 259 T CB 1.491 70.194 68.868 -0.276 0.000 1.109 259 T HN 1.883 nan 8.240 nan 0.000 0.514 260 A N 1.703 124.399 122.820 -0.207 0.000 2.465 260 A HA 0.643 4.949 4.320 -0.023 0.000 0.292 260 A C -1.557 175.974 177.584 -0.088 0.000 1.041 260 A CA -0.852 51.174 52.037 -0.019 0.000 0.718 260 A CB 1.295 20.422 19.000 0.212 0.000 1.266 260 A HN 0.788 nan 8.150 nan 0.000 0.403 261 D N 0.237 120.460 120.400 -0.295 0.000 2.272 261 D HA 0.694 5.320 4.640 -0.023 0.000 0.247 261 D C -1.364 174.642 176.300 -0.490 0.000 0.990 261 D CA 0.438 54.296 54.000 -0.237 0.000 0.931 261 D CB 1.080 41.787 40.800 -0.155 0.000 1.195 261 D HN 0.405 nan 8.370 nan 0.000 0.477 262 Y N 0.026 120.326 120.300 -0.001 0.000 2.315 262 Y HA 0.522 5.058 4.550 -0.023 0.000 0.324 262 Y C 0.058 175.932 175.900 -0.044 0.000 1.062 262 Y CA -1.117 56.959 58.100 -0.040 0.000 1.159 262 Y CB 1.546 39.976 38.460 -0.050 0.000 1.145 262 Y HN 0.424 nan 8.280 nan 0.000 0.442 263 A N 2.588 125.273 122.820 -0.225 0.000 2.332 263 A HA 0.569 4.875 4.320 -0.023 0.000 0.258 263 A C 0.492 177.904 177.584 -0.287 0.000 1.087 263 A CA -0.505 51.203 52.037 -0.548 0.000 0.802 263 A CB 0.103 18.229 19.000 -1.457 0.000 1.042 263 A HN 0.932 nan 8.150 nan 0.000 0.489 264 M N -0.207 119.231 119.600 -0.270 0.000 2.253 264 M HA -0.177 4.289 4.480 -0.023 0.000 0.199 264 M C -0.235 176.156 176.300 0.152 0.000 0.342 264 M CA 0.472 55.757 55.300 -0.026 0.000 0.417 264 M CB -2.024 30.538 32.600 -0.065 0.000 1.338 264 M HN 0.641 nan 8.290 nan 0.000 0.920 265 F N 1.069 121.091 119.950 0.121 0.000 2.553 265 F HA 0.466 4.979 4.527 -0.023 0.000 0.356 265 F C 0.614 176.473 175.800 0.099 0.000 1.142 265 F CA 0.475 58.564 58.000 0.149 0.000 1.322 265 F CB 0.453 39.573 39.000 0.201 0.000 1.126 265 F HN 0.212 nan 8.300 nan 0.000 0.599 266 K N 3.905 123.723 120.400 -0.970 0.000 2.589 266 K HA 0.542 4.848 4.320 -0.023 0.000 0.265 266 K C -2.240 173.906 176.600 -0.756 0.000 0.935 266 K CA -0.757 55.140 56.287 -0.650 0.000 0.850 266 K CB 1.906 34.257 32.500 -0.249 0.000 1.372 266 K HN 0.476 nan 8.250 nan 0.000 0.420 267 V N 2.572 122.225 119.914 -0.434 0.000 2.531 267 V HA 0.521 4.627 4.120 -0.023 0.000 0.301 267 V C 0.610 176.754 176.094 0.083 0.000 1.034 267 V CA -0.540 61.660 62.300 -0.167 0.000 0.865 267 V CB 1.559 33.341 31.823 -0.068 0.000 0.995 267 V HN 0.924 nan 8.190 nan 0.000 0.424 268 G N 5.816 114.621 108.800 0.008 0.000 2.653 268 G HA2 0.495 4.441 3.960 -0.023 0.000 0.265 268 G HA3 0.495 4.441 3.960 -0.023 0.000 0.265 268 G C -2.460 172.103 174.900 -0.561 0.000 1.237 268 G CA -0.918 44.101 45.100 -0.134 0.000 0.946 268 G HN 0.543 nan 8.290 nan 0.000 0.522 269 P HA 0.113 nan 4.420 nan 0.000 0.277 269 P C 0.443 177.237 177.300 -0.843 0.000 1.276 269 P CA -0.214 62.344 63.100 -0.903 0.000 0.788 269 P CB 1.304 32.738 31.700 -0.444 0.000 1.114 270 E N 0.266 119.962 120.200 -0.839 0.000 2.110 270 E HA -0.181 4.155 4.350 -0.023 0.000 0.193 270 E C 1.983 178.393 176.600 -0.315 0.000 0.988 270 E CA 1.245 57.176 56.400 -0.783 0.000 0.804 270 E CB -0.584 28.945 29.700 -0.284 0.000 0.745 270 E HN 0.427 nan 8.360 nan 0.000 0.458 271 A N 1.318 124.001 122.820 -0.228 0.000 1.894 271 A HA -0.267 4.039 4.320 -0.023 0.000 0.220 271 A C 1.822 179.333 177.584 -0.122 0.000 1.237 271 A CA 2.212 54.168 52.037 -0.134 0.000 0.660 271 A CB -0.644 18.291 19.000 -0.109 0.000 0.835 271 A HN 0.361 nan 8.150 nan 0.000 0.461 272 D N -0.721 119.588 120.400 -0.152 0.000 2.706 272 D HA 0.169 4.795 4.640 -0.023 0.000 0.236 272 D C -0.243 176.031 176.300 -0.042 0.000 1.231 272 D CA -0.150 53.798 54.000 -0.087 0.000 0.828 272 D CB -0.374 40.381 40.800 -0.076 0.000 1.015 272 D HN 0.177 nan 8.370 nan 0.000 0.484 273 K N 1.095 121.478 120.400 -0.029 0.000 3.078 273 K HA -0.276 4.030 4.320 -0.023 0.000 0.261 273 K C -0.549 176.272 176.600 0.369 0.000 0.947 273 K CA 0.404 56.824 56.287 0.222 0.000 0.702 273 K CB -2.526 30.090 32.500 0.193 0.000 1.318 273 K HN 0.543 nan 8.250 nan 0.000 0.473 274 Y N -1.531 118.899 120.300 0.217 0.000 2.980 274 Y HA -0.305 4.231 4.550 -0.023 0.000 0.199 274 Y C 1.036 177.129 175.900 0.321 0.000 1.319 274 Y CA 0.985 59.178 58.100 0.157 0.000 0.877 274 Y CB -1.372 37.111 38.460 0.037 0.000 1.259 274 Y HN 0.291 nan 8.280 nan 0.000 0.437 275 R N 1.182 121.830 120.500 0.247 0.000 2.491 275 R HA 0.339 4.665 4.340 -0.023 0.000 0.283 275 R C -0.173 176.116 176.300 -0.019 0.000 1.072 275 R CA -0.766 55.436 56.100 0.171 0.000 1.048 275 R CB 0.456 30.789 30.300 0.055 0.000 0.983 275 R HN 0.339 nan 8.270 nan 0.000 0.450 276 L N 4.518 125.598 121.223 -0.238 0.000 2.265 276 L HA 0.299 4.625 4.340 -0.023 0.000 0.288 276 L C -0.571 176.087 176.870 -0.354 0.000 1.058 276 L CA 0.407 54.882 54.840 -0.609 0.000 0.809 276 L CB 1.332 42.599 42.059 -1.320 0.000 1.179 276 L HN 0.757 nan 8.230 nan 0.000 0.429 277 T N 2.463 116.833 114.554 -0.308 0.000 2.893 277 T HA 0.743 5.079 4.350 -0.023 0.000 0.293 277 T C -0.894 173.770 174.700 -0.060 0.000 1.027 277 T CA -0.536 61.445 62.100 -0.198 0.000 0.988 277 T CB 1.411 70.187 68.868 -0.153 0.000 1.043 277 T HN 0.608 nan 8.240 nan 0.000 0.461 278 Y N 0.185 120.459 120.300 -0.042 0.000 2.571 278 Y HA 0.822 5.358 4.550 -0.023 0.000 0.341 278 Y C 0.852 176.798 175.900 0.077 0.000 1.076 278 Y CA -1.128 57.003 58.100 0.052 0.000 1.029 278 Y CB 0.953 39.535 38.460 0.203 0.000 1.308 278 Y HN 0.718 nan 8.280 nan 0.000 0.461 279 A N 1.986 124.908 122.820 0.170 0.000 1.855 279 A HA 0.193 4.499 4.320 -0.023 0.000 0.215 279 A C -0.118 177.690 177.584 0.373 0.000 1.191 279 A CA 2.191 54.326 52.037 0.164 0.000 0.613 279 A CB -0.742 18.335 19.000 0.129 0.000 0.829 279 A HN 1.099 nan 8.150 nan 0.000 0.442 280 Y N -5.672 114.892 120.300 0.439 0.000 2.677 280 Y HA 0.585 5.121 4.550 -0.023 0.000 0.334 280 Y C -0.814 175.416 175.900 0.550 0.000 1.196 280 Y CA -2.482 55.913 58.100 0.492 0.000 1.059 280 Y CB 0.160 38.770 38.460 0.250 0.000 1.315 280 Y HN 0.117 nan 8.280 nan 0.000 0.455 281 F N 2.746 122.986 119.950 0.482 0.000 2.543 281 F HA 0.548 5.061 4.527 -0.023 0.000 0.375 281 F C 0.723 176.617 175.800 0.157 0.000 1.075 281 F CA -0.157 57.873 58.000 0.049 0.000 1.225 281 F CB 1.255 40.301 39.000 0.076 0.000 1.099 281 F HN 0.786 nan 8.300 nan 0.000 0.561 282 A N 4.695 127.148 122.820 -0.612 0.000 2.345 282 A HA 0.564 4.870 4.320 -0.023 0.000 0.225 282 A C 0.907 178.156 177.584 -0.559 0.000 1.243 282 A CA 0.430 52.281 52.037 -0.309 0.000 0.875 282 A CB -1.218 17.710 19.000 -0.121 0.000 0.929 282 A HN 1.752 nan 8.150 nan 0.000 0.502 283 G N -2.416 105.542 108.800 -1.403 0.000 2.629 283 G HA2 0.529 4.475 3.960 -0.023 0.000 0.686 283 G HA3 0.529 4.475 3.960 -0.023 0.000 0.686 283 G C 0.032 174.564 174.900 -0.613 0.000 1.232 283 G CA -0.379 44.189 45.100 -0.886 0.000 0.803 283 G HN 2.292 nan 8.290 nan 0.000 0.638 284 G N 0.170 108.908 108.800 -0.103 0.000 2.277 284 G HA2 0.550 4.496 3.960 -0.023 0.000 0.272 284 G HA3 0.550 4.496 3.960 -0.023 0.000 0.272 284 G C -0.036 174.947 174.900 0.139 0.000 1.692 284 G CA 0.594 45.701 45.100 0.011 0.000 0.926 284 G HN 1.918 nan 8.290 nan 0.000 0.720 285 D N 0.127 120.540 120.400 0.021 0.000 2.355 285 D HA 0.302 4.928 4.640 -0.023 0.000 0.253 285 D C 1.530 177.794 176.300 -0.060 0.000 1.187 285 D CA 0.828 54.849 54.000 0.034 0.000 0.900 285 D CB 0.391 41.201 40.800 0.016 0.000 0.915 285 D HN 0.762 nan 8.370 nan 0.000 0.516 286 A N -0.133 122.646 122.820 -0.067 0.000 2.085 286 A HA 0.576 4.882 4.320 -0.023 0.000 0.208 286 A C 1.307 179.104 177.584 0.355 0.000 1.191 286 A CA 0.452 52.439 52.037 -0.083 0.000 0.799 286 A CB -0.134 18.681 19.000 -0.309 0.000 0.877 286 A HN 0.680 nan 8.150 nan 0.000 0.473 287 G N -0.109 108.880 108.800 0.316 0.000 2.721 287 G HA2 -0.034 3.912 3.960 -0.023 0.000 0.686 287 G HA3 -0.034 3.912 3.960 -0.023 0.000 0.686 287 G C -0.758 174.108 174.900 -0.058 0.000 1.236 287 G CA -0.125 45.059 45.100 0.140 0.000 0.786 287 G HN 0.348 nan 8.290 nan 0.000 0.616 288 D N 1.297 121.244 120.400 -0.756 0.000 2.429 288 D HA 0.436 5.062 4.640 -0.023 0.000 0.253 288 D C 1.411 177.543 176.300 -0.280 0.000 1.294 288 D CA 0.771 54.301 54.000 -0.783 0.000 1.063 288 D CB 0.272 40.367 40.800 -1.175 0.000 1.096 288 D HN 0.964 nan 8.370 nan 0.000 0.516 289 A N 3.445 125.998 122.820 -0.445 0.000 2.208 289 A HA -0.010 4.296 4.320 -0.023 0.000 0.209 289 A C 1.295 178.805 177.584 -0.124 0.000 1.161 289 A CA 0.114 51.752 52.037 -0.666 0.000 0.782 289 A CB -0.301 17.623 19.000 -1.793 0.000 0.816 289 A HN 0.466 nan 8.150 nan 0.000 0.477 290 F N -0.317 119.689 119.950 0.093 0.000 2.743 290 F HA 0.066 4.579 4.527 -0.023 0.000 0.297 290 F C 1.664 177.671 175.800 0.344 0.000 1.131 290 F CA 0.351 58.543 58.000 0.321 0.000 1.426 290 F CB -0.419 38.710 39.000 0.216 0.000 1.116 290 F HN 0.304 nan 8.300 nan 0.000 0.583 291 D N -0.427 120.223 120.400 0.417 0.000 2.317 291 D HA 0.235 4.861 4.640 -0.023 0.000 0.211 291 D C 1.121 177.534 176.300 0.187 0.000 0.966 291 D CA 1.232 55.406 54.000 0.291 0.000 0.876 291 D CB 0.205 41.119 40.800 0.190 0.000 0.927 291 D HN 0.282 nan 8.370 nan 0.000 0.519 292 G N -1.017 107.886 108.800 0.172 0.000 2.603 292 G HA2 -0.005 3.941 3.960 -0.023 0.000 0.686 292 G HA3 -0.005 3.941 3.960 -0.023 0.000 0.686 292 G C -1.179 173.797 174.900 0.126 0.000 1.286 292 G CA -0.499 44.679 45.100 0.130 0.000 0.871 292 G HN 0.188 nan 8.290 nan 0.000 0.568 293 F N 0.542 120.420 119.950 -0.120 0.000 2.574 293 F HA 0.588 5.101 4.527 -0.023 0.000 0.313 293 F C -0.398 175.229 175.800 -0.289 0.000 1.130 293 F CA -0.978 56.821 58.000 -0.335 0.000 0.936 293 F CB 2.284 40.843 39.000 -0.735 0.000 1.219 293 F HN 0.529 nan 8.300 nan 0.000 0.445 294 D N 5.120 124.997 120.400 -0.872 0.000 2.498 294 D HA 0.053 4.679 4.640 -0.023 0.000 0.229 294 D C 0.866 176.789 176.300 -0.628 0.000 1.188 294 D CA 0.413 54.072 54.000 -0.568 0.000 1.028 294 D CB -0.376 40.151 40.800 -0.455 0.000 1.087 294 D HN 0.424 nan 8.370 nan 0.000 0.510 295 F N 1.565 121.418 119.950 -0.161 0.000 2.234 295 F HA 0.074 4.587 4.527 -0.023 0.000 0.299 295 F C 2.389 178.209 175.800 0.032 0.000 1.087 295 F CA 1.354 59.397 58.000 0.072 0.000 1.340 295 F CB -0.072 39.022 39.000 0.157 0.000 1.031 295 F HN 0.554 nan 8.300 nan 0.000 0.500 296 G N 0.128 109.019 108.800 0.152 0.000 2.140 296 G HA2 -0.263 3.683 3.960 -0.023 0.000 0.211 296 G HA3 -0.263 3.683 3.960 -0.023 0.000 0.211 296 G C 0.290 175.257 174.900 0.112 0.000 1.013 296 G CA 0.419 45.575 45.100 0.094 0.000 0.705 296 G HN 0.393 nan 8.290 nan 0.000 0.508 297 D N -0.379 120.100 120.400 0.130 0.000 2.441 297 D HA 0.419 5.045 4.640 -0.023 0.000 0.210 297 D C 0.368 176.716 176.300 0.080 0.000 1.102 297 D CA 0.767 54.825 54.000 0.096 0.000 0.840 297 D CB 0.881 41.731 40.800 0.085 0.000 0.990 297 D HN 0.491 nan 8.370 nan 0.000 0.505 298 D N -2.150 118.304 120.400 0.089 0.000 2.751 298 D HA 0.094 4.720 4.640 -0.023 0.000 0.236 298 D C -2.241 174.111 176.300 0.086 0.000 1.196 298 D CA -0.949 53.103 54.000 0.087 0.000 0.741 298 D CB 1.375 42.239 40.800 0.106 0.000 1.474 298 D HN -0.335 nan 8.370 nan 0.000 0.452 299 P HA -0.055 nan 4.420 nan 0.000 0.225 299 P C 0.877 178.217 177.300 0.068 0.000 1.148 299 P CA 0.890 64.022 63.100 0.052 0.000 0.779 299 P CB 0.130 31.854 31.700 0.039 0.000 0.780 300 S N -2.139 113.636 115.700 0.125 0.000 2.501 300 S HA -0.047 4.410 4.470 -0.023 0.000 0.220 300 S C 1.522 176.232 174.600 0.184 0.000 0.997 300 S CA 0.239 58.530 58.200 0.152 0.000 0.919 300 S CB -0.847 62.535 63.200 0.304 0.000 0.778 300 S HN -0.043 nan 8.310 nan 0.000 0.523 301 D N 2.700 123.225 120.400 0.209 0.000 2.268 301 D HA -0.217 4.409 4.640 -0.023 0.000 0.189 301 D C 1.701 178.109 176.300 0.179 0.000 1.010 301 D CA 1.914 56.051 54.000 0.229 0.000 0.862 301 D CB -0.480 40.468 40.800 0.247 0.000 0.943 301 D HN 0.430 nan 8.370 nan 0.000 0.451 302 K N -0.485 119.978 120.400 0.105 0.000 2.173 302 K HA -0.180 4.126 4.320 -0.023 0.000 0.207 302 K C 1.889 178.548 176.600 0.099 0.000 1.046 302 K CA 0.989 57.317 56.287 0.068 0.000 0.929 302 K CB -0.455 32.054 32.500 0.016 0.000 0.720 302 K HN 0.236 nan 8.250 nan 0.000 0.453 303 F N -0.911 118.978 119.950 -0.102 0.000 2.220 303 F HA 0.133 4.646 4.527 -0.023 0.000 0.290 303 F C 1.177 176.881 175.800 -0.161 0.000 1.080 303 F CA 0.503 58.384 58.000 -0.199 0.000 1.318 303 F CB -0.249 38.522 39.000 -0.381 0.000 1.063 303 F HN -0.087 nan 8.300 nan 0.000 0.498 304 F N 1.086 120.833 119.950 -0.339 0.000 2.722 304 F HA 0.030 4.543 4.527 -0.023 0.000 0.298 304 F C 2.103 177.729 175.800 -0.289 0.000 1.175 304 F CA 1.146 58.886 58.000 -0.435 0.000 1.462 304 F CB -1.265 37.609 39.000 -0.210 0.000 1.111 304 F HN 0.197 nan 8.300 nan 0.000 0.592 305 T N -4.803 109.721 114.554 -0.051 0.000 3.004 305 T HA 0.151 4.487 4.350 -0.023 0.000 0.266 305 T C 0.782 175.364 174.700 -0.197 0.000 0.986 305 T CA 0.160 62.237 62.100 -0.038 0.000 0.902 305 T CB -0.524 68.486 68.868 0.237 0.000 1.118 305 T HN 0.080 nan 8.240 nan 0.000 0.522 306 S N 0.821 116.424 115.700 -0.161 0.000 2.585 306 S HA 0.287 4.743 4.470 -0.023 0.000 0.273 306 S C 0.347 174.810 174.600 -0.229 0.000 1.339 306 S CA -0.202 57.953 58.200 -0.074 0.000 1.028 306 S CB 0.661 63.887 63.200 0.043 0.000 0.906 306 S HN 0.496 nan 8.310 nan 0.000 0.528 307 H N -0.086 119.090 119.070 0.178 0.000 2.855 307 H HA 0.337 4.879 4.556 -0.023 0.000 0.259 307 H C 0.257 175.529 175.328 -0.093 0.000 0.972 307 H CA -0.150 55.922 56.048 0.040 0.000 1.213 307 H CB -0.004 29.727 29.762 -0.052 0.000 1.451 307 H HN 0.580 nan 8.280 nan 0.000 0.484 308 N N 0.962 119.711 118.700 0.081 0.000 2.365 308 N HA 0.048 4.774 4.740 -0.023 0.000 0.265 308 N C 1.215 176.666 175.510 -0.099 0.000 1.288 308 N CA 1.511 54.495 53.050 -0.109 0.000 0.869 308 N CB 0.360 38.625 38.487 -0.370 0.000 1.071 308 N HN 0.658 nan 8.380 nan 0.000 0.480 309 G N 2.790 111.514 108.800 -0.127 0.000 2.241 309 G HA2 -0.255 3.691 3.960 -0.023 0.000 0.244 309 G HA3 -0.255 3.691 3.960 -0.023 0.000 0.244 309 G C 0.176 175.078 174.900 0.003 0.000 0.998 309 G CA 0.108 45.174 45.100 -0.058 0.000 0.621 309 G HN 0.528 nan 8.290 nan 0.000 0.519 310 M N 1.477 121.094 119.600 0.028 0.000 2.249 310 M HA 0.298 4.764 4.480 -0.023 0.000 0.340 310 M C 1.002 177.451 176.300 0.249 0.000 1.166 310 M CA 0.295 55.678 55.300 0.138 0.000 1.115 310 M CB 0.197 32.927 32.600 0.216 0.000 1.606 310 M HN 0.412 nan 8.290 nan 0.000 0.448 311 Q N 0.617 120.576 119.800 0.264 0.000 2.256 311 Q HA 0.396 4.722 4.340 -0.023 0.000 0.232 311 Q C -0.914 175.351 176.000 0.443 0.000 0.965 311 Q CA -0.542 55.472 55.803 0.352 0.000 0.908 311 Q CB 1.045 29.912 28.738 0.214 0.000 1.209 311 Q HN 0.499 nan 8.270 nan 0.000 0.489 312 F N 0.452 120.605 119.950 0.338 0.000 2.399 312 F HA 0.213 4.726 4.527 -0.023 0.000 0.342 312 F C -0.373 175.585 175.800 0.264 0.000 1.106 312 F CA 0.231 58.296 58.000 0.109 0.000 1.196 312 F CB 1.038 40.051 39.000 0.022 0.000 1.163 312 F HN 0.266 nan 8.300 nan 0.000 0.547 313 S N 2.373 117.796 115.700 -0.462 0.000 2.571 313 S HA 0.570 5.026 4.470 -0.023 0.000 0.284 313 S C -0.655 173.783 174.600 -0.270 0.000 1.128 313 S CA -0.788 57.312 58.200 -0.166 0.000 0.970 313 S CB 1.681 64.815 63.200 -0.112 0.000 1.039 313 S HN 0.769 nan 8.310 nan 0.000 0.485 314 T N -0.432 114.134 114.554 0.021 0.000 2.930 314 T HA 0.493 4.829 4.350 -0.023 0.000 0.290 314 T C 1.379 176.082 174.700 0.005 0.000 1.052 314 T CA -1.083 61.026 62.100 0.016 0.000 1.017 314 T CB 0.857 69.807 68.868 0.135 0.000 1.137 314 T HN 0.797 nan 8.240 nan 0.000 0.511 315 W N 1.952 123.274 121.300 0.036 0.000 2.325 315 W HA -0.149 4.497 4.660 -0.023 0.000 0.299 315 W C 0.420 176.954 176.519 0.025 0.000 1.215 315 W CA 1.920 59.282 57.345 0.029 0.000 1.244 315 W CB -1.022 28.460 29.460 0.036 0.000 1.140 315 W HN 0.759 nan 8.180 nan 0.000 0.523 316 D N -0.052 119.696 120.400 -1.086 0.000 2.336 316 D HA 0.020 4.646 4.640 -0.023 0.000 0.228 316 D C -0.550 175.442 176.300 -0.512 0.000 1.120 316 D CA -0.074 53.291 54.000 -1.060 0.000 0.839 316 D CB -1.050 38.771 40.800 -1.633 0.000 0.932 316 D HN 0.301 nan 8.370 nan 0.000 0.509 317 N N 0.412 118.900 118.700 -0.354 0.000 2.946 317 N HA 0.009 4.735 4.740 -0.023 0.000 0.213 317 N C -1.829 173.522 175.510 -0.265 0.000 1.440 317 N CA -0.351 52.464 53.050 -0.391 0.000 0.745 317 N CB 0.626 38.718 38.487 -0.658 0.000 1.471 317 N HN -0.129 nan 8.380 nan 0.000 0.569 318 D N 1.029 121.314 120.400 -0.192 0.000 2.338 318 D HA 0.172 4.798 4.640 -0.023 0.000 0.255 318 D C -0.445 175.787 176.300 -0.115 0.000 1.237 318 D CA 0.303 54.235 54.000 -0.112 0.000 0.883 318 D CB 0.477 41.227 40.800 -0.083 0.000 1.087 318 D HN 0.527 nan 8.370 nan 0.000 0.485 319 N N 2.222 120.879 118.700 -0.071 0.000 2.451 319 N HA 0.113 4.839 4.740 -0.023 0.000 0.271 319 N C -1.271 174.250 175.510 0.018 0.000 1.410 319 N CA -0.616 52.411 53.050 -0.039 0.000 0.884 319 N CB 0.678 39.147 38.487 -0.031 0.000 1.332 319 N HN 0.365 nan 8.380 nan 0.000 0.498 320 D N -0.768 119.646 120.400 0.024 0.000 2.268 320 D HA 0.196 4.822 4.640 -0.023 0.000 0.249 320 D C 0.079 176.418 176.300 0.065 0.000 1.008 320 D CA -0.703 53.335 54.000 0.064 0.000 0.939 320 D CB 0.962 41.819 40.800 0.094 0.000 1.170 320 D HN -0.261 nan 8.370 nan 0.000 0.468 321 K N 1.142 121.593 120.400 0.085 0.000 3.216 321 K HA 0.216 4.522 4.320 -0.023 0.000 0.277 321 K C -0.892 175.771 176.600 0.104 0.000 1.246 321 K CA -0.335 56.008 56.287 0.093 0.000 1.227 321 K CB -1.196 31.381 32.500 0.128 0.000 1.487 321 K HN 0.463 nan 8.250 nan 0.000 0.341 322 F N 0.584 120.473 119.950 -0.101 0.000 2.630 322 F HA 0.123 4.636 4.527 -0.023 0.000 0.325 322 F C 0.768 176.506 175.800 -0.103 0.000 1.184 322 F CA -1.626 56.283 58.000 -0.151 0.000 1.011 322 F CB 1.468 40.358 39.000 -0.184 0.000 1.268 322 F HN 0.140 nan 8.300 nan 0.000 0.480 323 E N 2.804 122.660 120.200 -0.573 0.000 2.333 323 E HA 0.158 4.495 4.350 -0.023 0.000 0.198 323 E C 0.962 177.104 176.600 -0.764 0.000 1.007 323 E CA 1.132 57.215 56.400 -0.528 0.000 0.845 323 E CB -0.145 29.370 29.700 -0.308 0.000 0.766 323 E HN 0.662 nan 8.360 nan 0.000 0.507 324 G N 0.172 107.979 108.800 -1.656 0.000 2.543 324 G HA2 0.196 4.142 3.960 -0.023 0.000 0.267 324 G HA3 0.196 4.142 3.960 -0.023 0.000 0.267 324 G C -0.934 173.658 174.900 -0.514 0.000 1.406 324 G CA -0.705 43.751 45.100 -1.072 0.000 1.048 324 G HN 0.251 nan 8.290 nan 0.000 0.548 325 N N -1.315 117.332 118.700 -0.087 0.000 2.696 325 N HA 0.234 4.960 4.740 -0.023 0.000 0.246 325 N C 1.036 176.649 175.510 0.171 0.000 1.057 325 N CA -0.716 52.369 53.050 0.059 0.000 0.867 325 N CB 0.632 39.155 38.487 0.059 0.000 1.141 325 N HN 0.341 nan 8.380 nan 0.000 0.517 326 c N 1.522 120.251 118.600 0.216 0.000 2.367 326 c HA -0.220 4.336 4.570 -0.023 0.000 0.276 326 c C 2.752 176.908 174.090 0.111 0.000 1.195 326 c CA 1.537 57.954 56.329 0.147 0.000 1.756 326 c CB -1.137 41.449 42.510 0.126 0.000 2.046 326 c HN 0.879 nan 8.230 nan 0.000 0.453 327 A N -0.084 122.797 122.820 0.101 0.000 1.972 327 A HA -0.206 4.100 4.320 -0.023 0.000 0.219 327 A C 1.976 179.663 177.584 0.172 0.000 1.169 327 A CA 2.113 54.212 52.037 0.103 0.000 0.635 327 A CB -0.569 18.458 19.000 0.045 0.000 0.810 327 A HN 0.724 nan 8.150 nan 0.000 0.446 328 E N -0.106 120.211 120.200 0.195 0.000 2.028 328 E HA -0.209 4.127 4.350 -0.023 0.000 0.191 328 E C 2.157 178.840 176.600 0.138 0.000 0.988 328 E CA 1.699 58.219 56.400 0.201 0.000 0.799 328 E CB -0.268 29.552 29.700 0.199 0.000 0.755 328 E HN 0.705 nan 8.360 nan 0.000 0.447 329 Q N -0.238 119.651 119.800 0.148 0.000 2.046 329 Q HA -0.119 4.207 4.340 -0.023 0.000 0.200 329 Q C 1.333 177.430 176.000 0.161 0.000 0.975 329 Q CA 1.475 57.377 55.803 0.165 0.000 0.836 329 Q CB 0.071 28.934 28.738 0.208 0.000 0.896 329 Q HN 0.303 nan 8.270 nan 0.000 0.428 330 D N -0.661 119.821 120.400 0.138 0.000 2.349 330 D HA 0.073 4.699 4.640 -0.023 0.000 0.224 330 D C 0.360 176.763 176.300 0.172 0.000 1.029 330 D CA 0.700 54.785 54.000 0.141 0.000 0.879 330 D CB 0.070 40.888 40.800 0.030 0.000 0.906 330 D HN 0.382 nan 8.370 nan 0.000 0.528 331 G N 1.118 110.003 108.800 0.140 0.000 2.350 331 G HA2 -0.207 3.739 3.960 -0.023 0.000 0.298 331 G HA3 -0.207 3.739 3.960 -0.023 0.000 0.298 331 G C 0.311 175.296 174.900 0.140 0.000 1.037 331 G CA 0.814 45.983 45.100 0.115 0.000 1.074 331 G HN 0.513 nan 8.290 nan 0.000 0.511 332 S N -1.709 114.088 115.700 0.162 0.000 2.790 332 S HA 0.892 5.348 4.470 -0.023 0.000 0.292 332 S C -0.146 174.442 174.600 -0.020 0.000 1.197 332 S CA -0.129 58.159 58.200 0.147 0.000 0.851 332 S CB 1.782 65.054 63.200 0.120 0.000 1.217 332 S HN 1.776 nan 8.310 nan 0.000 0.526 333 G N 0.085 108.693 108.800 -0.321 0.000 2.644 333 G HA2 0.593 4.539 3.960 -0.023 0.000 0.300 333 G HA3 0.593 4.539 3.960 -0.023 0.000 0.300 333 G C -1.437 172.939 174.900 -0.873 0.000 1.395 333 G CA -0.584 43.884 45.100 -1.053 0.000 0.964 333 G HN 0.598 nan 8.290 nan 0.000 0.511 334 W N 3.065 123.562 121.300 -1.339 0.000 2.959 334 W HA 0.376 5.022 4.660 -0.023 0.000 0.358 334 W C -1.174 174.800 176.519 -0.908 0.000 1.228 334 W CA -1.329 55.453 57.345 -0.938 0.000 1.183 334 W CB 1.474 30.804 29.460 -0.216 0.000 1.467 334 W HN 0.410 nan 8.180 nan 0.000 0.578 335 W N 4.942 125.884 121.300 -0.597 0.000 2.081 335 W HA 0.192 4.838 4.660 -0.023 0.000 0.433 335 W C -0.091 176.510 176.519 0.137 0.000 0.876 335 W CA -0.181 57.031 57.345 -0.223 0.000 1.631 335 W CB -0.240 29.065 29.460 -0.258 0.000 1.757 335 W HN -0.141 nan 8.180 nan 0.000 0.298 336 M N 1.746 121.498 119.600 0.253 0.000 2.211 336 M HA 0.045 4.511 4.480 -0.023 0.000 0.356 336 M C 0.957 177.374 176.300 0.194 0.000 1.216 336 M CA 0.268 55.744 55.300 0.294 0.000 1.134 336 M CB 1.112 33.814 32.600 0.169 0.000 1.564 336 M HN 0.267 nan 8.290 nan 0.000 0.463 337 N N 2.245 121.024 118.700 0.131 0.000 2.378 337 N HA 0.210 4.936 4.740 -0.023 0.000 0.225 337 N C -0.320 175.193 175.510 0.005 0.000 1.153 337 N CA 0.515 53.577 53.050 0.020 0.000 1.134 337 N CB 0.744 39.165 38.487 -0.111 0.000 1.490 337 N HN 0.605 nan 8.380 nan 0.000 0.541 338 K N 0.471 120.825 120.400 -0.076 0.000 3.394 338 K HA 0.322 4.628 4.320 -0.023 0.000 0.166 338 K C -0.625 175.744 176.600 -0.384 0.000 1.063 338 K CA -0.248 55.887 56.287 -0.254 0.000 0.764 338 K CB -0.346 31.932 32.500 -0.370 0.000 0.870 338 K HN 0.329 nan 8.250 nan 0.000 0.556 339 c N -0.417 117.951 118.600 -0.386 0.000 2.370 339 c HA 0.271 4.827 4.570 -0.023 0.000 0.348 339 c C 0.214 174.323 174.090 0.032 0.000 1.477 339 c CA 0.074 56.288 56.329 -0.192 0.000 2.302 339 c CB -0.126 42.251 42.510 -0.221 0.000 2.220 339 c HN 0.827 nan 8.230 nan 0.000 0.625 340 H N -2.163 116.904 119.070 -0.004 0.000 3.038 340 H HA 0.696 5.238 4.556 -0.023 0.000 0.362 340 H C -0.071 175.434 175.328 0.296 0.000 1.167 340 H CA 0.002 56.207 56.048 0.262 0.000 1.197 340 H CB 1.004 30.983 29.762 0.361 0.000 1.840 340 H HN 0.001 nan 8.280 nan 0.000 0.540 341 A N 2.792 125.977 122.820 0.608 0.000 1.924 341 A HA 0.439 4.745 4.320 -0.023 0.000 0.211 341 A C 1.245 179.052 177.584 0.371 0.000 1.198 341 A CA 0.676 53.021 52.037 0.513 0.000 0.657 341 A CB -0.404 18.778 19.000 0.302 0.000 0.852 341 A HN 0.922 nan 8.150 nan 0.000 0.454 342 G N -1.348 107.746 108.800 0.490 0.000 2.415 342 G HA2 0.508 4.454 3.960 -0.023 0.000 0.327 342 G HA3 0.508 4.454 3.960 -0.023 0.000 0.327 342 G C -0.829 174.217 174.900 0.244 0.000 1.182 342 G CA -0.179 45.092 45.100 0.285 0.000 0.924 342 G HN 0.404 nan 8.290 nan 0.000 0.470 343 H N 3.845 122.778 119.070 -0.227 0.000 2.511 343 H HA 0.166 4.708 4.556 -0.023 0.000 0.228 343 H C 0.597 175.389 175.328 -0.895 0.000 1.424 343 H CA -0.418 55.060 56.048 -0.949 0.000 1.321 343 H CB 0.543 29.776 29.762 -0.882 0.000 1.720 343 H HN 0.374 nan 8.280 nan 0.000 0.512 344 L N 0.477 120.988 121.223 -1.186 0.000 2.465 344 L HA -0.044 4.282 4.340 -0.023 0.000 0.224 344 L C 0.735 177.231 176.870 -0.622 0.000 1.145 344 L CA 0.522 54.988 54.840 -0.623 0.000 0.834 344 L CB -0.165 41.815 42.059 -0.131 0.000 0.944 344 L HN 0.335 nan 8.230 nan 0.000 0.451 345 N N 0.496 118.683 118.700 -0.855 0.000 2.279 345 N HA 0.127 4.853 4.740 -0.023 0.000 0.226 345 N C 0.698 175.834 175.510 -0.624 0.000 1.126 345 N CA 0.061 52.835 53.050 -0.460 0.000 0.846 345 N CB 0.493 39.044 38.487 0.107 0.000 1.050 345 N HN 0.157 nan 8.380 nan 0.000 0.502 346 G N -0.550 107.671 108.800 -0.965 0.000 2.588 346 G HA2 0.312 4.258 3.960 -0.023 0.000 0.278 346 G HA3 0.312 4.258 3.960 -0.023 0.000 0.278 346 G C -0.088 174.597 174.900 -0.358 0.000 1.307 346 G CA -0.394 44.200 45.100 -0.843 0.000 1.016 346 G HN 0.013 nan 8.290 nan 0.000 0.503 347 V N -0.042 119.728 119.914 -0.240 0.000 2.637 347 V HA 0.059 4.165 4.120 -0.023 0.000 0.296 347 V C -0.198 175.654 176.094 -0.403 0.000 1.046 347 V CA -0.359 61.770 62.300 -0.285 0.000 1.066 347 V CB 0.756 32.357 31.823 -0.371 0.000 0.968 347 V HN 0.499 nan 8.190 nan 0.000 0.483 348 Y N 5.189 125.267 120.300 -0.371 0.000 2.531 348 Y HA 0.283 4.819 4.550 -0.023 0.000 0.347 348 Y C -0.381 175.323 175.900 -0.325 0.000 1.024 348 Y CA -0.049 57.899 58.100 -0.253 0.000 1.306 348 Y CB 0.083 38.477 38.460 -0.110 0.000 1.149 348 Y HN 0.570 nan 8.280 nan 0.000 0.527 349 Y N 4.332 124.398 120.300 -0.391 0.000 2.385 349 Y HA 0.217 4.753 4.550 -0.023 0.000 0.341 349 Y C 0.169 175.859 175.900 -0.349 0.000 0.965 349 Y CA -0.913 57.005 58.100 -0.302 0.000 1.180 349 Y CB 0.896 39.135 38.460 -0.368 0.000 1.139 349 Y HN 0.511 nan 8.280 nan 0.000 0.502 350 Q N 1.876 121.639 119.800 -0.061 0.000 2.271 350 Q HA 0.401 4.727 4.340 -0.023 0.000 0.273 350 Q C 0.987 176.557 176.000 -0.717 0.000 1.051 350 Q CA 1.463 57.109 55.803 -0.262 0.000 0.901 350 Q CB 0.326 29.051 28.738 -0.022 0.000 1.174 350 Q HN 0.963 nan 8.270 nan 0.000 0.385 351 G N 2.129 109.804 108.800 -1.876 0.000 2.284 351 G HA2 -0.172 3.774 3.960 -0.023 0.000 0.216 351 G HA3 -0.172 3.774 3.960 -0.023 0.000 0.216 351 G C 0.754 174.749 174.900 -1.508 0.000 1.009 351 G CA 0.245 44.423 45.100 -1.536 0.000 0.625 351 G HN 1.659 nan 8.290 nan 0.000 0.501 352 G N -1.209 106.903 108.800 -1.147 0.000 3.400 352 G HA2 -0.071 3.875 3.960 -0.023 0.000 0.209 352 G HA3 -0.071 3.875 3.960 -0.023 0.000 0.209 352 G C 0.510 175.399 174.900 -0.018 0.000 1.411 352 G CA 0.699 45.462 45.100 -0.562 0.000 0.917 352 G HN 1.702 nan 8.290 nan 0.000 0.570 353 T N 2.610 117.232 114.554 0.112 0.000 2.853 353 T HA 0.538 4.874 4.350 -0.023 0.000 0.298 353 T C -0.252 174.501 174.700 0.090 0.000 0.978 353 T CA 1.130 63.317 62.100 0.144 0.000 1.152 353 T CB 0.461 69.362 68.868 0.055 0.000 0.914 353 T HN 1.080 nan 8.240 nan 0.000 0.539 354 Y N 0.148 120.393 120.300 -0.092 0.000 2.588 354 Y HA 0.753 5.289 4.550 -0.023 0.000 0.343 354 Y C -0.229 175.630 175.900 -0.069 0.000 1.065 354 Y CA -1.603 56.361 58.100 -0.228 0.000 1.038 354 Y CB 0.900 38.898 38.460 -0.769 0.000 1.297 354 Y HN 0.620 nan 8.280 nan 0.000 0.467 355 S N 0.953 116.557 115.700 -0.161 0.000 2.766 355 S HA 0.418 4.874 4.470 -0.023 0.000 0.307 355 S C 0.576 174.978 174.600 -0.330 0.000 1.121 355 S CA -0.827 57.118 58.200 -0.424 0.000 0.980 355 S CB 1.973 64.970 63.200 -0.338 0.000 1.159 355 S HN 0.871 nan 8.310 nan 0.000 0.546 356 K N -0.148 119.852 120.400 -0.667 0.000 2.148 356 K HA 0.006 4.312 4.320 -0.023 0.000 0.204 356 K C 1.867 178.441 176.600 -0.043 0.000 1.050 356 K CA 1.086 57.198 56.287 -0.292 0.000 0.942 356 K CB -0.668 31.598 32.500 -0.391 0.000 0.724 356 K HN 0.732 nan 8.250 nan 0.000 0.446 357 A N 0.269 123.033 122.820 -0.093 0.000 2.167 357 A HA -0.008 4.298 4.320 -0.023 0.000 0.214 357 A C 1.805 179.412 177.584 0.039 0.000 1.151 357 A CA 0.927 52.946 52.037 -0.029 0.000 0.735 357 A CB -0.083 18.881 19.000 -0.059 0.000 0.802 357 A HN 0.259 nan 8.150 nan 0.000 0.467 358 S N -0.108 115.642 115.700 0.085 0.000 2.428 358 S HA -0.030 4.426 4.470 -0.023 0.000 0.230 358 S C 1.259 176.003 174.600 0.239 0.000 1.014 358 S CA 1.064 59.363 58.200 0.164 0.000 0.957 358 S CB -0.420 62.881 63.200 0.167 0.000 0.784 358 S HN 0.826 nan 8.310 nan 0.000 0.499 359 T N 0.011 114.710 114.554 0.242 0.000 2.943 359 T HA 0.471 4.807 4.350 -0.023 0.000 0.284 359 T C -2.045 172.741 174.700 0.142 0.000 1.015 359 T CA -1.877 60.369 62.100 0.243 0.000 1.042 359 T CB 1.683 70.736 68.868 0.309 0.000 1.055 359 T HN -0.117 nan 8.240 nan 0.000 0.500 360 P HA 0.106 nan 4.420 nan 0.000 0.216 360 P C 0.537 177.871 177.300 0.057 0.000 1.154 360 P CA 0.795 63.938 63.100 0.073 0.000 0.857 360 P CB -0.185 31.552 31.700 0.062 0.000 0.787 361 N N -0.312 118.439 118.700 0.084 0.000 2.362 361 N HA 0.248 4.974 4.740 -0.023 0.000 0.211 361 N C 1.239 176.711 175.510 -0.063 0.000 1.170 361 N CA 0.670 53.763 53.050 0.071 0.000 0.828 361 N CB -0.351 38.245 38.487 0.180 0.000 1.034 361 N HN 0.181 nan 8.380 nan 0.000 0.475 362 G N -0.158 108.602 108.800 -0.067 0.000 2.480 362 G HA2 -0.375 3.571 3.960 -0.023 0.000 0.246 362 G HA3 -0.375 3.571 3.960 -0.023 0.000 0.246 362 G C -0.039 174.789 174.900 -0.121 0.000 1.073 362 G CA 0.362 45.355 45.100 -0.179 0.000 0.643 362 G HN 0.355 nan 8.290 nan 0.000 0.525 363 Y N 2.723 123.102 120.300 0.132 0.000 2.298 363 Y HA 0.430 4.966 4.550 -0.023 0.000 0.329 363 Y C 0.850 176.808 175.900 0.097 0.000 1.293 363 Y CA -0.768 57.376 58.100 0.073 0.000 1.388 363 Y CB 0.459 38.904 38.460 -0.025 0.000 1.309 363 Y HN 0.296 nan 8.280 nan 0.000 0.544 364 D N 0.817 121.255 120.400 0.063 0.000 2.352 364 D HA -0.005 4.621 4.640 -0.023 0.000 0.245 364 D C -0.080 176.324 176.300 0.174 0.000 1.224 364 D CA -0.294 53.666 54.000 -0.068 0.000 0.879 364 D CB 0.025 40.406 40.800 -0.697 0.000 1.057 364 D HN 0.878 nan 8.370 nan 0.000 0.491 365 N N 1.403 120.278 118.700 0.292 0.000 2.236 365 N HA 0.063 4.789 4.740 -0.023 0.000 0.196 365 N C 0.884 176.559 175.510 0.274 0.000 1.114 365 N CA -0.776 52.444 53.050 0.283 0.000 0.859 365 N CB 0.511 39.142 38.487 0.241 0.000 0.982 365 N HN 0.313 nan 8.380 nan 0.000 0.493 366 G N 1.175 110.089 108.800 0.189 0.000 2.651 366 G HA2 0.355 4.301 3.960 -0.023 0.000 0.260 366 G HA3 0.355 4.301 3.960 -0.023 0.000 0.260 366 G C -0.034 174.876 174.900 0.017 0.000 1.216 366 G CA -0.722 44.384 45.100 0.009 0.000 0.913 366 G HN 0.226 nan 8.290 nan 0.000 0.535 367 I N 1.185 121.683 120.570 -0.121 0.000 2.453 367 I HA 0.149 4.305 4.170 -0.023 0.000 0.300 367 I C 0.515 176.635 176.117 0.006 0.000 1.159 367 I CA 0.394 61.589 61.300 -0.175 0.000 1.379 367 I CB -0.697 37.175 38.000 -0.212 0.000 1.460 367 I HN 0.305 nan 8.210 nan 0.000 0.601 368 I N 2.266 122.892 120.570 0.094 0.000 2.693 368 I HA 0.588 4.744 4.170 -0.023 0.000 0.303 368 I C -1.221 175.095 176.117 0.333 0.000 1.025 368 I CA -0.696 60.737 61.300 0.223 0.000 1.086 368 I CB 2.591 40.732 38.000 0.235 0.000 1.268 368 I HN 0.558 nan 8.210 nan 0.000 0.440 369 W N 5.264 126.636 121.300 0.119 0.000 2.604 369 W HA 0.503 5.149 4.660 -0.023 0.000 0.302 369 W C 0.054 176.599 176.519 0.045 0.000 1.013 369 W CA -0.587 56.823 57.345 0.108 0.000 1.338 369 W CB 2.243 31.779 29.460 0.127 0.000 1.233 369 W HN 0.902 nan 8.180 nan 0.000 0.390 370 A N 2.241 124.895 122.820 -0.275 0.000 2.024 370 A HA -0.219 4.087 4.320 -0.023 0.000 0.220 370 A C 1.900 178.971 177.584 -0.855 0.000 1.164 370 A CA 2.588 54.244 52.037 -0.635 0.000 0.643 370 A CB -0.610 17.793 19.000 -0.995 0.000 0.806 370 A HN 0.575 nan 8.150 nan 0.000 0.451 371 T N -5.926 108.328 114.554 -0.500 0.000 3.085 371 T HA -0.090 4.246 4.350 -0.023 0.000 0.263 371 T C 1.333 176.136 174.700 0.170 0.000 1.127 371 T CA 1.071 63.081 62.100 -0.151 0.000 1.103 371 T CB -0.188 68.645 68.868 -0.059 0.000 0.921 371 T HN 0.631 nan 8.240 nan 0.000 0.510 372 W N 1.716 123.049 121.300 0.056 0.000 2.777 372 W HA 0.449 5.095 4.660 -0.023 0.000 0.260 372 W C -0.092 176.484 176.519 0.095 0.000 1.194 372 W CA -0.107 57.324 57.345 0.143 0.000 1.447 372 W CB 0.744 30.362 29.460 0.264 0.000 1.009 372 W HN -0.146 nan 8.180 nan 0.000 0.613 373 K N -0.230 120.214 120.400 0.073 0.000 2.509 373 K HA 0.223 4.529 4.320 -0.023 0.000 0.266 373 K C -0.420 176.181 176.600 0.001 0.000 0.987 373 K CA -0.594 55.660 56.287 -0.056 0.000 0.868 373 K CB 1.064 33.599 32.500 0.058 0.000 1.421 373 K HN -0.239 nan 8.250 nan 0.000 0.444 374 T N -0.296 114.267 114.554 0.015 0.000 2.903 374 T HA 0.013 4.349 4.350 -0.023 0.000 0.314 374 T C 1.140 175.889 174.700 0.081 0.000 1.078 374 T CA 0.074 62.212 62.100 0.063 0.000 1.114 374 T CB 0.359 69.297 68.868 0.116 0.000 0.987 374 T HN 0.631 nan 8.240 nan 0.000 0.548 375 R N 1.616 122.127 120.500 0.019 0.000 2.395 375 R HA 0.022 4.348 4.340 -0.023 0.000 0.203 375 R C 0.238 176.172 176.300 -0.610 0.000 1.076 375 R CA 0.759 56.745 56.100 -0.189 0.000 1.059 375 R CB -0.380 29.777 30.300 -0.238 0.000 0.860 375 R HN 0.763 nan 8.270 nan 0.000 0.476 376 W N -0.909 120.329 121.300 -0.103 0.000 2.653 376 W HA 0.287 4.932 4.660 -0.023 0.000 0.391 376 W C -0.641 175.743 176.519 -0.225 0.000 0.962 376 W CA -0.893 56.117 57.345 -0.557 0.000 1.900 376 W CB 0.495 29.646 29.460 -0.514 0.000 1.176 376 W HN -0.045 nan 8.180 nan 0.000 0.582 377 Y N 1.543 121.907 120.300 0.107 0.000 2.328 377 Y HA 0.557 5.094 4.550 -0.023 0.000 0.336 377 Y C -0.147 175.946 175.900 0.323 0.000 0.960 377 Y CA -1.644 56.576 58.100 0.200 0.000 1.134 377 Y CB 1.483 39.995 38.460 0.086 0.000 1.166 377 Y HN -0.233 nan 8.280 nan 0.000 0.464 378 S N 7.469 123.165 115.700 -0.006 0.000 2.437 378 S HA 0.549 5.005 4.470 -0.023 0.000 0.305 378 S C -0.325 174.174 174.600 -0.168 0.000 1.109 378 S CA -0.990 57.194 58.200 -0.026 0.000 1.099 378 S CB 0.111 63.316 63.200 0.007 0.000 1.004 378 S HN 0.644 nan 8.310 nan 0.000 0.475 379 M N 4.248 123.776 119.600 -0.120 0.000 2.250 379 M HA 0.161 4.627 4.480 -0.023 0.000 0.325 379 M C 1.382 177.511 176.300 -0.285 0.000 1.084 379 M CA 0.275 55.490 55.300 -0.142 0.000 1.161 379 M CB 0.028 32.608 32.600 -0.033 0.000 1.481 379 M HN 0.809 nan 8.290 nan 0.000 0.449 380 K N 1.418 121.439 120.400 -0.632 0.000 2.128 380 K HA 0.056 4.362 4.320 -0.023 0.000 0.202 380 K C 0.039 176.419 176.600 -0.367 0.000 1.050 380 K CA 1.062 56.756 56.287 -0.990 0.000 0.966 380 K CB 0.555 32.015 32.500 -1.733 0.000 0.759 380 K HN 0.517 nan 8.250 nan 0.000 0.454 381 K N 0.473 120.701 120.400 -0.286 0.000 2.316 381 K HA 0.290 4.596 4.320 -0.023 0.000 0.251 381 K C -1.431 175.063 176.600 -0.177 0.000 0.934 381 K CA -0.582 55.591 56.287 -0.189 0.000 0.802 381 K CB 2.381 34.765 32.500 -0.193 0.000 1.171 381 K HN -0.146 nan 8.250 nan 0.000 0.426 382 T N 0.875 115.321 114.554 -0.181 0.000 2.971 382 T HA 0.329 4.665 4.350 -0.023 0.000 0.304 382 T C -1.442 173.119 174.700 -0.232 0.000 1.038 382 T CA -0.598 61.378 62.100 -0.205 0.000 1.007 382 T CB 1.695 70.450 68.868 -0.188 0.000 1.055 382 T HN 0.611 nan 8.240 nan 0.000 0.451 383 T N 3.473 117.871 114.554 -0.261 0.000 3.109 383 T HA 0.652 4.988 4.350 -0.023 0.000 0.311 383 T C -1.319 173.186 174.700 -0.326 0.000 1.011 383 T CA -0.677 61.249 62.100 -0.291 0.000 1.026 383 T CB 0.612 69.318 68.868 -0.270 0.000 1.047 383 T HN 0.492 nan 8.240 nan 0.000 0.448 384 M N 5.477 124.834 119.600 -0.405 0.000 2.125 384 M HA 0.523 4.989 4.480 -0.023 0.000 0.321 384 M C -0.494 175.382 176.300 -0.708 0.000 0.983 384 M CA -0.718 54.240 55.300 -0.570 0.000 0.934 384 M CB 1.905 34.076 32.600 -0.714 0.000 1.542 384 M HN 0.628 nan 8.290 nan 0.000 0.424 385 K N 3.844 124.020 120.400 -0.373 0.000 2.477 385 K HA 0.911 5.217 4.320 -0.023 0.000 0.255 385 K C -1.296 175.464 176.600 0.266 0.000 0.952 385 K CA -0.946 55.321 56.287 -0.034 0.000 0.826 385 K CB 2.511 35.039 32.500 0.048 0.000 1.331 385 K HN 0.793 nan 8.250 nan 0.000 0.437 386 I N -0.924 119.907 120.570 0.435 0.000 2.828 386 I HA 0.719 4.875 4.170 -0.023 0.000 0.302 386 I C -1.133 175.211 176.117 0.378 0.000 1.101 386 I CA -1.236 60.339 61.300 0.459 0.000 1.031 386 I CB 2.048 40.304 38.000 0.427 0.000 1.231 386 I HN 0.823 nan 8.210 nan 0.000 0.427 387 I N 4.254 124.911 120.570 0.145 0.000 2.775 387 I HA 0.506 4.662 4.170 -0.023 0.000 0.295 387 I C -2.686 173.098 176.117 -0.555 0.000 1.287 387 I CA -2.171 58.914 61.300 -0.359 0.000 1.029 387 I CB 3.139 40.421 38.000 -1.195 0.000 1.282 387 I HN 0.422 nan 8.210 nan 0.000 0.426 388 P HA -0.054 nan 4.420 nan 0.000 0.263 388 P C 0.103 177.169 177.300 -0.389 0.000 1.175 388 P CA 0.365 62.939 63.100 -0.877 0.000 0.761 388 P CB 0.233 31.579 31.700 -0.590 0.000 0.794 389 F N 5.021 124.778 119.950 -0.322 0.000 2.126 389 F HA -0.239 4.274 4.527 -0.023 0.000 0.299 389 F C 1.930 177.645 175.800 -0.142 0.000 1.096 389 F CA 1.917 59.821 58.000 -0.161 0.000 1.255 389 F CB -0.587 38.379 39.000 -0.057 0.000 0.997 389 F HN 0.350 nan 8.300 nan 0.000 0.479 390 N N 0.636 119.202 118.700 -0.223 0.000 2.588 390 N HA -0.247 4.479 4.740 -0.023 0.000 0.190 390 N C 1.674 176.999 175.510 -0.308 0.000 1.094 390 N CA 1.163 54.052 53.050 -0.268 0.000 0.921 390 N CB -0.601 37.809 38.487 -0.128 0.000 0.959 390 N HN 0.301 nan 8.380 nan 0.000 0.448 391 R N -0.206 120.087 120.500 -0.344 0.000 2.265 391 R HA 0.247 4.573 4.340 -0.023 0.000 0.194 391 R C 0.570 176.678 176.300 -0.319 0.000 0.931 391 R CA -0.077 55.832 56.100 -0.318 0.000 1.032 391 R CB -0.355 29.728 30.300 -0.362 0.000 0.980 391 R HN 0.181 nan 8.270 nan 0.000 0.497 392 L N 2.446 123.436 121.223 -0.389 0.000 2.672 392 L HA 0.241 4.567 4.340 -0.023 0.000 0.238 392 L C -0.939 175.763 176.870 -0.280 0.000 1.392 392 L CA 0.454 55.122 54.840 -0.286 0.000 1.238 392 L CB -1.183 40.732 42.059 -0.240 0.000 1.548 392 L HN 0.361 nan 8.230 nan 0.000 0.423 393 T N 0.000 114.424 114.554 -0.217 0.000 3.816 393 T HA 0.000 4.336 4.350 -0.023 0.000 0.228 393 T CA 0.000 61.995 62.100 -0.175 0.000 1.349 393 T CB 0.000 68.805 68.868 -0.106 0.000 0.612 393 T HN 0.000 nan 8.240 nan 0.000 0.658