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 1fqv_1_I DATA FIRST_RESID 107 DATA SEQUENCE VSWDSLPDEL LLGIFSCLCL PELLKVSGVC KRWYRLASDE SLWQTLDLTG DATA SEQUENCE KNLHPDVTGR LLSQGVIAFR CPRSFMDQPL AEHFSPFRVQ HMDLSNSVIE DATA SEQUENCE VSTLHGILSQ CSKLQNLSLE GLRLSDPIVN TLAKNSNLVR LNLSGCSGFS DATA SEQUENCE EFALQTLLSS CSRLDELNLS WCFDFTEKHV QVAVAHVSET ITQLNLSGYR DATA SEQUENCE KNLQKSDLST LVRRCPNLVH LDLSDSVMLK NDCFQEFFQL NYLQHLSLSR DATA SEQUENCE CYDIIPETLL ELGEIPTLKT LQVFGIVPDG TLQLLKEALP HLQINCSHFT DATA SEQUENCE TIARPTIGNK KNQEIWGIKC RLTLQ 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 107 V HA 0.000 nan 4.120 nan 0.000 0.244 107 V C 0.000 176.145 176.094 0.084 0.000 1.182 107 V CA 0.000 62.313 62.300 0.023 0.000 1.235 107 V CB 0.000 31.789 31.823 -0.057 0.000 1.184 108 S N 0.172 115.909 115.700 0.061 0.000 2.549 108 S HA 0.507 4.978 4.470 0.000 0.000 0.297 108 S C -0.497 174.191 174.600 0.146 0.000 1.115 108 S CA -0.395 57.901 58.200 0.160 0.000 1.059 108 S CB 1.539 64.806 63.200 0.112 0.000 1.046 108 S HN 0.769 nan 8.310 nan 0.000 0.506 109 W N 0.570 121.927 121.300 0.094 0.000 3.114 109 W HA 0.196 4.856 4.660 0.000 0.000 0.279 109 W C 1.536 178.155 176.519 0.167 0.000 1.277 109 W CA -0.414 57.011 57.345 0.134 0.000 1.630 109 W CB -0.133 29.446 29.460 0.198 0.000 1.087 109 W HN 0.642 nan 8.180 nan 0.000 0.637 110 D N -0.000 120.613 120.400 0.356 0.000 2.384 110 D HA -0.118 4.522 4.640 0.000 0.000 0.222 110 D C 1.797 178.207 176.300 0.184 0.000 0.976 110 D CA 1.355 55.532 54.000 0.294 0.000 0.915 110 D CB -0.068 40.850 40.800 0.196 0.000 0.896 110 D HN 0.113 nan 8.370 nan 0.000 0.523 111 S N -0.848 114.931 115.700 0.131 0.000 2.605 111 S HA 0.095 4.565 4.470 0.000 0.000 0.217 111 S C 0.602 175.226 174.600 0.040 0.000 0.958 111 S CA -0.686 57.550 58.200 0.060 0.000 0.919 111 S CB 0.061 63.269 63.200 0.013 0.000 0.780 111 S HN 0.111 nan 8.310 nan 0.000 0.507 112 L N 2.933 124.206 121.223 0.084 0.000 2.349 112 L HA 0.514 4.854 4.340 0.000 0.000 0.275 112 L C -2.615 174.272 176.870 0.028 0.000 1.115 112 L CA -1.991 52.881 54.840 0.053 0.000 0.820 112 L CB 0.124 42.264 42.059 0.134 0.000 1.135 112 L HN -0.058 nan 8.230 nan 0.000 0.445 113 P HA 0.010 nan 4.420 nan 0.000 0.266 113 P C -0.215 177.059 177.300 -0.042 0.000 1.193 113 P CA 0.135 63.226 63.100 -0.016 0.000 0.770 113 P CB 0.529 32.216 31.700 -0.022 0.000 0.836 114 D N 1.198 121.576 120.400 -0.038 0.000 2.182 114 D HA -0.165 4.475 4.640 0.000 0.000 0.201 114 D C 1.400 177.640 176.300 -0.101 0.000 0.986 114 D CA 1.406 55.366 54.000 -0.066 0.000 0.847 114 D CB -0.027 40.756 40.800 -0.028 0.000 0.942 114 D HN 0.430 nan 8.370 nan 0.000 0.467 115 E N -0.425 119.733 120.200 -0.071 0.000 2.150 115 E HA -0.035 4.315 4.350 0.000 0.000 0.193 115 E C 2.054 178.596 176.600 -0.097 0.000 0.985 115 E CA 0.394 56.752 56.400 -0.071 0.000 0.814 115 E CB -0.095 29.580 29.700 -0.042 0.000 0.752 115 E HN 0.344 nan 8.360 nan 0.000 0.466 116 L N -0.288 120.876 121.223 -0.099 0.000 2.162 116 L HA -0.007 4.333 4.340 0.000 0.000 0.205 116 L C 2.188 178.943 176.870 -0.192 0.000 1.086 116 L CA 0.491 55.272 54.840 -0.098 0.000 0.778 116 L CB -0.271 41.761 42.059 -0.043 0.000 0.928 116 L HN 0.143 nan 8.230 nan 0.000 0.446 117 L N -0.229 120.804 121.223 -0.315 0.000 2.046 117 L HA -0.231 4.109 4.340 0.000 0.000 0.208 117 L C 2.537 178.892 176.870 -0.858 0.000 1.077 117 L CA 1.220 55.642 54.840 -0.696 0.000 0.747 117 L CB -0.347 41.171 42.059 -0.902 0.000 0.896 117 L HN 0.292 nan 8.230 nan 0.000 0.432 118 L N -0.709 120.205 121.223 -0.515 0.000 2.079 118 L HA -0.173 4.167 4.340 0.000 0.000 0.210 118 L C 2.635 179.408 176.870 -0.161 0.000 1.081 118 L CA 1.399 56.063 54.840 -0.293 0.000 0.752 118 L CB -1.188 40.785 42.059 -0.143 0.000 0.896 118 L HN 0.339 nan 8.230 nan 0.000 0.433 119 G N 0.488 109.199 108.800 -0.150 0.000 2.421 119 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 119 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 119 G C 1.568 176.434 174.900 -0.056 0.000 1.171 119 G CA 0.723 45.776 45.100 -0.078 0.000 0.775 119 G HN 0.287 nan 8.290 nan 0.000 0.543 120 I N -0.131 120.383 120.570 -0.093 0.000 2.226 120 I HA -0.148 4.022 4.170 0.000 0.000 0.245 120 I C 2.576 178.759 176.117 0.109 0.000 1.100 120 I CA 1.025 62.311 61.300 -0.023 0.000 1.374 120 I CB -0.363 37.593 38.000 -0.074 0.000 1.057 120 I HN 0.160 nan 8.210 nan 0.000 0.413 121 F N 1.011 120.844 119.950 -0.195 0.000 2.171 121 F HA -0.223 4.304 4.527 0.000 0.000 0.300 121 F C 2.937 178.648 175.800 -0.149 0.000 1.090 121 F CA 0.924 58.811 58.000 -0.189 0.000 1.293 121 F CB -0.388 38.492 39.000 -0.200 0.000 1.013 121 F HN 0.203 nan 8.300 nan 0.000 0.486 122 S N -0.906 114.833 115.700 0.064 0.000 2.469 122 S HA -0.183 4.287 4.470 0.000 0.000 0.238 122 S C 1.491 176.068 174.600 -0.038 0.000 0.998 122 S CA 1.006 59.195 58.200 -0.019 0.000 0.957 122 S CB -1.185 61.998 63.200 -0.028 0.000 0.764 122 S HN 0.402 nan 8.310 nan 0.000 0.514 123 C N 1.374 120.664 119.300 -0.017 0.000 2.626 123 C HA 0.481 4.941 4.460 0.000 0.000 0.266 123 C C 0.736 175.699 174.990 -0.045 0.000 1.317 123 C CA -0.752 58.249 59.018 -0.029 0.000 1.716 123 C CB -1.632 26.099 27.740 -0.015 0.000 1.819 123 C HN 0.545 nan 8.230 nan 0.000 0.578 124 L N 1.274 122.460 121.223 -0.062 0.000 2.309 124 L HA 0.382 4.722 4.340 0.000 0.000 0.282 124 L C 0.618 177.415 176.870 -0.123 0.000 1.036 124 L CA -0.439 54.345 54.840 -0.093 0.000 0.806 124 L CB 0.621 42.600 42.059 -0.134 0.000 1.220 124 L HN 0.340 nan 8.230 nan 0.000 0.429 125 C N 1.319 120.555 119.300 -0.106 0.000 2.595 125 C HA 0.217 4.677 4.460 0.000 0.000 0.384 125 C C 1.879 176.787 174.990 -0.136 0.000 1.289 125 C CA -0.920 58.029 59.018 -0.114 0.000 2.372 125 C CB 0.568 28.259 27.740 -0.080 0.000 2.593 125 C HN 0.911 nan 8.230 nan 0.000 0.639 126 L N 2.966 124.097 121.223 -0.154 0.000 2.026 126 L HA -0.129 4.211 4.340 0.000 0.000 0.231 126 L C -0.033 176.791 176.870 -0.077 0.000 1.095 126 L CA 3.145 57.893 54.840 -0.153 0.000 0.810 126 L CB -1.655 40.339 42.059 -0.107 0.000 0.909 126 L HN 0.743 nan 8.230 nan 0.000 0.444 127 P HA -0.183 nan 4.420 nan 0.000 0.216 127 P C 1.274 178.552 177.300 -0.036 0.000 1.150 127 P CA 1.590 64.677 63.100 -0.022 0.000 0.837 127 P CB 0.054 31.744 31.700 -0.017 0.000 0.786 128 E N -0.155 120.007 120.200 -0.062 0.000 2.047 128 E HA -0.119 4.231 4.350 0.000 0.000 0.191 128 E C 2.018 178.546 176.600 -0.119 0.000 0.987 128 E CA 0.565 56.920 56.400 -0.075 0.000 0.799 128 E CB -1.291 28.359 29.700 -0.083 0.000 0.752 128 E HN 0.072 nan 8.360 nan 0.000 0.449 129 L N 0.195 121.326 121.223 -0.154 0.000 2.042 129 L HA -0.129 4.211 4.340 0.000 0.000 0.210 129 L C 1.836 178.636 176.870 -0.117 0.000 1.076 129 L CA 1.617 56.328 54.840 -0.214 0.000 0.749 129 L CB -0.299 41.630 42.059 -0.216 0.000 0.893 129 L HN 0.178 nan 8.230 nan 0.000 0.432 130 L N -0.818 120.391 121.223 -0.022 0.000 2.291 130 L HA -0.134 4.206 4.340 0.000 0.000 0.214 130 L C 2.519 179.398 176.870 0.015 0.000 1.120 130 L CA 0.851 55.710 54.840 0.031 0.000 0.799 130 L CB -0.632 41.469 42.059 0.071 0.000 0.925 130 L HN 0.343 nan 8.230 nan 0.000 0.446 131 K N 0.960 121.354 120.400 -0.009 0.000 1.991 131 K HA -0.139 4.181 4.320 0.000 0.000 0.207 131 K C 2.134 178.752 176.600 0.030 0.000 1.045 131 K CA 1.814 58.107 56.287 0.009 0.000 0.937 131 K CB -0.102 32.397 32.500 -0.002 0.000 0.720 131 K HN 0.223 nan 8.250 nan 0.000 0.438 132 V N 0.570 120.484 119.914 -0.001 0.000 2.469 132 V HA -0.222 3.898 4.120 0.000 0.000 0.251 132 V C 2.213 178.419 176.094 0.187 0.000 1.064 132 V CA 2.351 64.716 62.300 0.107 0.000 1.066 132 V CB -1.232 30.504 31.823 -0.145 0.000 0.667 132 V HN 0.471 nan 8.190 nan 0.000 0.461 133 S N 1.239 116.975 115.700 0.060 0.000 2.465 133 S HA 0.019 4.490 4.470 0.000 0.000 0.241 133 S C 1.643 176.414 174.600 0.284 0.000 1.000 133 S CA 1.190 59.469 58.200 0.132 0.000 0.964 133 S CB -0.846 62.338 63.200 -0.027 0.000 0.763 133 S HN 1.039 nan 8.310 nan 0.000 0.512 134 G N 0.061 108.981 108.800 0.201 0.000 3.707 134 G HA2 0.467 4.427 3.960 0.000 0.000 0.286 134 G HA3 0.467 4.427 3.960 0.000 0.000 0.286 134 G C 0.690 175.638 174.900 0.081 0.000 1.112 134 G CA 0.008 45.209 45.100 0.168 0.000 0.861 134 G HN 0.380 nan 8.290 nan 0.000 0.534 135 V N 0.228 120.183 119.914 0.068 0.000 2.374 135 V HA 0.108 4.228 4.120 0.000 0.000 0.241 135 V C 1.430 177.430 176.094 -0.156 0.000 1.034 135 V CA 1.299 63.521 62.300 -0.129 0.000 1.037 135 V CB -0.237 31.333 31.823 -0.421 0.000 0.682 135 V HN 0.673 nan 8.190 nan 0.000 0.463 136 C N -1.974 117.273 119.300 -0.087 0.000 3.173 136 C HA 0.486 4.946 4.460 0.000 0.000 0.310 136 C C 1.195 176.261 174.990 0.127 0.000 1.306 136 C CA -1.203 57.790 59.018 -0.042 0.000 1.426 136 C CB 1.585 29.233 27.740 -0.153 0.000 1.800 136 C HN 0.360 nan 8.230 nan 0.000 0.470 137 K N 0.238 120.697 120.400 0.097 0.000 2.218 137 K HA -0.179 4.141 4.320 0.000 0.000 0.205 137 K C 2.295 179.047 176.600 0.253 0.000 1.046 137 K CA 1.805 58.172 56.287 0.133 0.000 0.933 137 K CB -0.121 32.410 32.500 0.052 0.000 0.728 137 K HN 0.711 nan 8.250 nan 0.000 0.454 138 R N 0.163 120.824 120.500 0.269 0.000 2.062 138 R HA -0.145 4.195 4.340 0.000 0.000 0.231 138 R C 1.815 178.410 176.300 0.491 0.000 1.136 138 R CA 1.480 57.781 56.100 0.336 0.000 0.948 138 R CB -0.167 30.335 30.300 0.337 0.000 0.845 138 R HN 0.209 nan 8.270 nan 0.000 0.430 139 W N 0.176 121.629 121.300 0.255 0.000 2.342 139 W HA -0.214 4.446 4.660 0.000 0.000 0.297 139 W C 2.134 178.854 176.519 0.336 0.000 1.213 139 W CA 1.004 58.581 57.345 0.387 0.000 1.251 139 W CB -1.119 28.561 29.460 0.367 0.000 1.136 139 W HN 0.253 nan 8.180 nan 0.000 0.526 140 Y N 1.202 121.727 120.300 0.375 0.000 2.181 140 Y HA -0.244 4.306 4.550 0.000 0.000 0.288 140 Y C 2.433 178.451 175.900 0.196 0.000 1.146 140 Y CA 2.151 60.388 58.100 0.228 0.000 1.164 140 Y CB -0.497 38.053 38.460 0.150 0.000 0.982 140 Y HN -0.137 nan 8.280 nan 0.000 0.515 141 R N -0.087 120.651 120.500 0.397 0.000 2.070 141 R HA -0.150 4.190 4.340 0.000 0.000 0.232 141 R C 2.324 178.724 176.300 0.167 0.000 1.138 141 R CA 1.979 58.235 56.100 0.260 0.000 0.936 141 R CB -0.809 29.629 30.300 0.230 0.000 0.839 141 R HN 0.358 nan 8.270 nan 0.000 0.429 142 L N 0.568 121.921 121.223 0.216 0.000 2.079 142 L HA -0.141 4.199 4.340 0.000 0.000 0.210 142 L C 2.622 179.675 176.870 0.306 0.000 1.081 142 L CA 1.152 56.112 54.840 0.200 0.000 0.752 142 L CB -0.672 41.444 42.059 0.095 0.000 0.896 142 L HN 0.279 nan 8.230 nan 0.000 0.433 143 A N -1.063 121.962 122.820 0.342 0.000 2.186 143 A HA -0.127 4.193 4.320 0.000 0.000 0.219 143 A C 2.124 179.886 177.584 0.296 0.000 1.159 143 A CA 1.714 53.884 52.037 0.222 0.000 0.680 143 A CB -0.314 18.678 19.000 -0.012 0.000 0.787 143 A HN 0.397 nan 8.150 nan 0.000 0.467 144 S N -0.160 115.638 115.700 0.164 0.000 2.593 144 S HA 0.080 4.550 4.470 0.000 0.000 0.236 144 S C 0.157 174.830 174.600 0.122 0.000 0.991 144 S CA -0.608 57.622 58.200 0.050 0.000 0.963 144 S CB -0.065 63.002 63.200 -0.222 0.000 0.865 144 S HN 0.661 nan 8.310 nan 0.000 0.488 145 D N 2.341 122.877 120.400 0.227 0.000 2.472 145 D HA -0.021 4.619 4.640 0.000 0.000 0.237 145 D C 0.916 177.361 176.300 0.243 0.000 1.141 145 D CA 0.418 54.524 54.000 0.177 0.000 0.875 145 D CB 0.775 41.658 40.800 0.139 0.000 1.192 145 D HN 0.287 nan 8.370 nan 0.000 0.450 146 E N 1.251 121.543 120.200 0.153 0.000 2.118 146 E HA -0.212 4.138 4.350 0.000 0.000 0.195 146 E C 1.996 178.693 176.600 0.161 0.000 0.992 146 E CA 1.420 57.915 56.400 0.158 0.000 0.804 146 E CB -0.039 29.717 29.700 0.094 0.000 0.741 146 E HN 0.568 nan 8.360 nan 0.000 0.458 147 S N 1.244 117.012 115.700 0.112 0.000 2.400 147 S HA -0.140 4.330 4.470 0.000 0.000 0.232 147 S C 2.028 176.656 174.600 0.046 0.000 1.025 147 S CA 0.880 59.120 58.200 0.067 0.000 0.993 147 S CB -0.451 62.773 63.200 0.040 0.000 0.808 147 S HN 0.203 nan 8.310 nan 0.000 0.478 148 L N -1.840 119.425 121.223 0.069 0.000 2.418 148 L HA 0.181 4.521 4.340 0.000 0.000 0.218 148 L C 1.085 177.754 176.870 -0.335 0.000 1.125 148 L CA 0.427 55.203 54.840 -0.108 0.000 0.835 148 L CB -0.337 41.663 42.059 -0.098 0.000 0.953 148 L HN 0.390 nan 8.230 nan 0.000 0.454 149 W N -0.422 120.871 121.300 -0.012 0.000 2.570 149 W HA 0.239 4.899 4.660 0.000 0.000 0.410 149 W C 1.803 178.315 176.519 -0.012 0.000 0.889 149 W CA -0.514 56.818 57.345 -0.022 0.000 2.386 149 W CB -0.086 29.347 29.460 -0.046 0.000 1.228 149 W HN 0.033 nan 8.180 nan 0.000 0.692 150 Q N 0.175 120.040 119.800 0.108 0.000 2.119 150 Q HA -0.068 4.272 4.340 0.000 0.000 0.201 150 Q C 0.936 176.990 176.000 0.090 0.000 0.972 150 Q CA 1.459 57.318 55.803 0.093 0.000 0.847 150 Q CB -0.031 28.738 28.738 0.053 0.000 0.903 150 Q HN 0.110 nan 8.270 nan 0.000 0.433 151 T N -1.013 113.572 114.554 0.051 0.000 2.864 151 T HA 0.554 4.904 4.350 0.000 0.000 0.299 151 T C -0.970 173.763 174.700 0.056 0.000 1.011 151 T CA -0.806 61.329 62.100 0.058 0.000 0.975 151 T CB 1.177 70.052 68.868 0.011 0.000 0.962 151 T HN -0.035 nan 8.240 nan 0.000 0.448 152 L N 2.768 124.083 121.223 0.152 0.000 2.333 152 L HA 0.692 5.032 4.340 0.000 0.000 0.280 152 L C -1.103 175.867 176.870 0.167 0.000 1.004 152 L CA -0.313 54.638 54.840 0.184 0.000 0.820 152 L CB 1.799 44.061 42.059 0.339 0.000 1.247 152 L HN 0.758 nan 8.230 nan 0.000 0.416 153 D N 5.876 126.315 120.400 0.065 0.000 2.464 153 D HA 0.305 4.945 4.640 0.000 0.000 0.243 153 D C -1.297 175.000 176.300 -0.004 0.000 1.104 153 D CA -0.100 53.893 54.000 -0.012 0.000 0.883 153 D CB 0.553 41.328 40.800 -0.041 0.000 1.050 153 D HN 0.557 nan 8.370 nan 0.000 0.524 154 L N 3.809 125.019 121.223 -0.021 0.000 2.408 154 L HA 0.285 4.625 4.340 0.000 0.000 0.257 154 L C 0.327 177.153 176.870 -0.075 0.000 1.053 154 L CA -0.609 54.238 54.840 0.012 0.000 0.922 154 L CB 1.301 43.438 42.059 0.130 0.000 1.261 154 L HN 0.254 nan 8.230 nan 0.000 0.458 155 T N -2.306 112.203 114.554 -0.076 0.000 2.824 155 T HA 0.597 4.947 4.350 0.000 0.000 0.280 155 T C 1.027 175.695 174.700 -0.053 0.000 0.995 155 T CA 0.128 62.165 62.100 -0.104 0.000 1.009 155 T CB 1.885 70.681 68.868 -0.121 0.000 0.955 155 T HN 0.723 nan 8.240 nan 0.000 0.452 156 G N 1.693 110.454 108.800 -0.065 0.000 2.155 156 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 156 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 156 G C -0.075 174.903 174.900 0.130 0.000 0.983 156 G CA 0.458 45.569 45.100 0.019 0.000 0.676 156 G HN 0.995 nan 8.290 nan 0.000 0.528 157 K N 0.445 120.899 120.400 0.090 0.000 2.227 157 K HA 0.495 4.815 4.320 0.000 0.000 0.280 157 K C 0.453 177.185 176.600 0.220 0.000 1.041 157 K CA -0.667 55.702 56.287 0.136 0.000 0.905 157 K CB 0.385 32.941 32.500 0.093 0.000 1.068 157 K HN 0.226 nan 8.250 nan 0.000 0.470 158 N N 3.362 122.215 118.700 0.254 0.000 2.518 158 N HA 0.303 5.043 4.740 0.000 0.000 0.266 158 N C -1.553 174.068 175.510 0.185 0.000 1.196 158 N CA -0.105 53.108 53.050 0.272 0.000 0.947 158 N CB 0.373 38.936 38.487 0.126 0.000 1.098 158 N HN 0.421 nan 8.380 nan 0.000 0.450 159 L N 2.375 123.706 121.223 0.180 0.000 2.545 159 L HA 0.267 4.607 4.340 0.000 0.000 0.258 159 L C -1.230 175.733 176.870 0.155 0.000 0.942 159 L CA -0.692 54.243 54.840 0.158 0.000 0.855 159 L CB 1.585 43.734 42.059 0.150 0.000 1.374 159 L HN 0.737 nan 8.230 nan 0.000 0.411 160 H N 5.472 124.596 119.070 0.091 0.000 2.582 160 H HA 0.354 4.910 4.556 0.000 0.000 0.345 160 H C -1.953 173.432 175.328 0.096 0.000 1.104 160 H CA -1.624 54.480 56.048 0.093 0.000 1.390 160 H CB 1.997 31.810 29.762 0.085 0.000 1.461 160 H HN 0.455 nan 8.280 nan 0.000 0.551 161 P HA -0.165 nan 4.420 nan 0.000 0.218 161 P C 0.563 178.063 177.300 0.332 0.000 1.146 161 P CA 1.095 64.273 63.100 0.130 0.000 0.813 161 P CB 0.540 32.267 31.700 0.045 0.000 0.778 162 D N -0.408 120.400 120.400 0.679 0.000 2.178 162 D HA -0.077 4.563 4.640 0.000 0.000 0.202 162 D C 2.098 178.543 176.300 0.242 0.000 0.974 162 D CA 0.708 55.061 54.000 0.590 0.000 0.841 162 D CB -0.691 40.325 40.800 0.360 0.000 0.953 162 D HN 0.066 nan 8.370 nan 0.000 0.478 163 V N 1.192 121.206 119.914 0.166 0.000 2.379 163 V HA -0.196 3.924 4.120 0.000 0.000 0.245 163 V C 2.739 178.759 176.094 -0.122 0.000 1.044 163 V CA 2.068 64.382 62.300 0.023 0.000 1.036 163 V CB -0.956 30.908 31.823 0.069 0.000 0.664 163 V HN 0.363 nan 8.190 nan 0.000 0.453 164 T N -1.158 113.330 114.554 -0.110 0.000 2.777 164 T HA -0.083 4.267 4.350 0.000 0.000 0.266 164 T C 1.968 176.311 174.700 -0.594 0.000 1.040 164 T CA 1.587 63.519 62.100 -0.279 0.000 1.141 164 T CB -0.752 68.049 68.868 -0.113 0.000 0.868 164 T HN 0.449 nan 8.240 nan 0.000 0.444 165 G N 1.029 109.391 108.800 -0.730 0.000 2.394 165 G HA2 -0.131 3.829 3.960 0.000 0.000 0.215 165 G HA3 -0.131 3.829 3.960 0.000 0.000 0.215 165 G C 1.762 175.905 174.900 -1.260 0.000 1.165 165 G CA 0.489 44.733 45.100 -1.427 0.000 0.784 165 G HN 0.543 nan 8.290 nan 0.000 0.535 166 R N -0.053 119.965 120.500 -0.803 0.000 2.120 166 R HA 0.106 4.446 4.340 0.000 0.000 0.234 166 R C 2.297 178.363 176.300 -0.391 0.000 1.123 166 R CA 0.824 56.752 56.100 -0.288 0.000 0.975 166 R CB -0.243 30.023 30.300 -0.057 0.000 0.866 166 R HN 0.394 nan 8.270 nan 0.000 0.446 167 L N 0.228 121.154 121.223 -0.495 0.000 2.270 167 L HA -0.027 4.314 4.340 0.000 0.000 0.210 167 L C 2.097 178.607 176.870 -0.600 0.000 1.104 167 L CA 0.434 54.941 54.840 -0.556 0.000 0.804 167 L CB -0.053 41.755 42.059 -0.419 0.000 0.937 167 L HN 0.219 nan 8.230 nan 0.000 0.450 168 L N -0.531 120.199 121.223 -0.822 0.000 2.341 168 L HA -0.055 4.285 4.340 0.000 0.000 0.214 168 L C 2.595 179.061 176.870 -0.672 0.000 1.115 168 L CA 0.852 55.054 54.840 -1.063 0.000 0.820 168 L CB -0.253 40.612 42.059 -1.989 0.000 0.944 168 L HN 0.333 nan 8.230 nan 0.000 0.452 169 S N -1.199 114.315 115.700 -0.311 0.000 2.522 169 S HA -0.117 4.353 4.470 0.000 0.000 0.227 169 S C 1.420 176.007 174.600 -0.022 0.000 0.986 169 S CA 0.198 58.478 58.200 0.134 0.000 0.929 169 S CB -0.158 63.163 63.200 0.201 0.000 0.769 169 S HN 0.503 nan 8.310 nan 0.000 0.529 170 Q N 1.383 121.069 119.800 -0.190 0.000 2.253 170 Q HA 0.317 4.657 4.340 0.000 0.000 0.210 170 Q C 0.537 176.500 176.000 -0.061 0.000 0.907 170 Q CA 0.026 55.707 55.803 -0.202 0.000 0.948 170 Q CB -0.204 28.218 28.738 -0.526 0.000 1.033 170 Q HN 0.697 nan 8.270 nan 0.000 0.471 171 G N 0.937 109.732 108.800 -0.008 0.000 2.438 171 G HA2 -0.217 3.743 3.960 0.000 0.000 0.272 171 G HA3 -0.217 3.743 3.960 0.000 0.000 0.272 171 G C -0.432 174.510 174.900 0.070 0.000 0.991 171 G CA -0.328 44.800 45.100 0.047 0.000 1.348 171 G HN 0.216 nan 8.290 nan 0.000 0.483 172 V N 3.152 123.082 119.914 0.027 0.000 2.384 172 V HA 0.465 4.585 4.120 0.000 0.000 0.287 172 V C 1.451 177.589 176.094 0.074 0.000 1.020 172 V CA -0.477 61.860 62.300 0.062 0.000 0.850 172 V CB 1.593 33.398 31.823 -0.029 0.000 0.987 172 V HN 0.512 nan 8.190 nan 0.000 0.436 173 I N 3.148 123.791 120.570 0.121 0.000 2.628 173 I HA 0.240 4.410 4.170 0.000 0.000 0.255 173 I C 1.238 177.502 176.117 0.245 0.000 1.119 173 I CA 0.747 62.145 61.300 0.164 0.000 1.448 173 I CB 0.165 38.258 38.000 0.154 0.000 1.133 173 I HN 0.628 nan 8.210 nan 0.000 0.438 174 A N 1.047 123.997 122.820 0.215 0.000 2.277 174 A HA 0.483 4.803 4.320 0.000 0.000 0.318 174 A C -1.180 176.569 177.584 0.275 0.000 1.339 174 A CA -0.170 52.014 52.037 0.246 0.000 0.875 174 A CB 0.135 19.214 19.000 0.132 0.000 1.158 174 A HN 0.197 nan 8.150 nan 0.000 0.514 175 F N 3.520 123.527 119.950 0.096 0.000 2.325 175 F HA 0.499 5.026 4.527 0.000 0.000 0.369 175 F C 0.286 176.113 175.800 0.046 0.000 1.095 175 F CA -1.051 56.975 58.000 0.044 0.000 1.082 175 F CB 0.950 39.948 39.000 -0.003 0.000 1.289 175 F HN 0.599 nan 8.300 nan 0.000 0.462 176 R N 5.402 125.765 120.500 -0.229 0.000 2.202 176 R HA 0.478 4.818 4.340 0.000 0.000 0.334 176 R C -0.958 175.017 176.300 -0.542 0.000 1.036 176 R CA -0.015 55.898 56.100 -0.312 0.000 0.878 176 R CB 0.534 30.740 30.300 -0.157 0.000 1.067 176 R HN 0.781 nan 8.270 nan 0.000 0.457 177 C N 7.722 126.669 119.300 -0.589 0.000 3.254 177 C HA 0.375 4.835 4.460 0.000 0.000 0.264 177 C C -2.542 172.252 174.990 -0.326 0.000 2.396 177 C CA -1.485 57.209 59.018 -0.540 0.000 1.468 177 C CB 0.459 27.647 27.740 -0.920 0.000 2.871 177 C HN 0.715 nan 8.230 nan 0.000 0.480 178 P HA 0.257 nan 4.420 nan 0.000 0.274 178 P C -0.307 176.865 177.300 -0.214 0.000 1.231 178 P CA 0.718 63.690 63.100 -0.213 0.000 0.790 178 P CB 0.440 32.024 31.700 -0.193 0.000 0.951 179 R N -1.173 119.185 120.500 -0.237 0.000 3.525 179 R HA -0.107 4.233 4.340 0.000 0.000 0.276 179 R C 0.495 176.518 176.300 -0.461 0.000 1.116 179 R CA 0.787 56.706 56.100 -0.302 0.000 0.745 179 R CB -2.429 27.763 30.300 -0.180 0.000 1.185 179 R HN 0.785 nan 8.270 nan 0.000 0.454 180 S N -0.767 114.649 115.700 -0.474 0.000 2.745 180 S HA 0.780 5.250 4.470 0.000 0.000 0.292 180 S C -0.211 173.920 174.600 -0.781 0.000 1.133 180 S CA -0.827 57.102 58.200 -0.453 0.000 0.998 180 S CB 1.367 64.455 63.200 -0.186 0.000 1.087 180 S HN 0.185 nan 8.310 nan 0.000 0.551 181 F N 0.221 120.179 119.950 0.012 0.000 2.499 181 F HA 0.544 5.071 4.527 0.000 0.000 0.333 181 F C -0.117 175.698 175.800 0.025 0.000 1.138 181 F CA -0.657 57.353 58.000 0.017 0.000 0.945 181 F CB 1.743 40.752 39.000 0.015 0.000 1.181 181 F HN 0.338 nan 8.300 nan 0.000 0.435 182 M N 4.825 124.508 119.600 0.139 0.000 2.035 182 M HA 0.266 4.746 4.480 0.000 0.000 0.286 182 M C -1.137 175.204 176.300 0.069 0.000 0.907 182 M CA -0.355 54.997 55.300 0.086 0.000 0.935 182 M CB 1.465 34.103 32.600 0.063 0.000 1.557 182 M HN 0.532 nan 8.290 nan 0.000 0.426 183 D N 1.862 122.294 120.400 0.053 0.000 2.945 183 D HA 0.241 4.881 4.640 0.000 0.000 0.366 183 D C -0.449 175.850 176.300 -0.001 0.000 1.352 183 D CA -0.165 53.861 54.000 0.043 0.000 0.810 183 D CB 0.892 41.739 40.800 0.078 0.000 1.170 183 D HN 0.484 nan 8.370 nan 0.000 0.461 184 Q N 0.430 120.188 119.800 -0.069 0.000 2.605 184 Q HA 0.407 4.747 4.340 0.000 0.000 0.296 184 Q C -2.656 173.291 176.000 -0.088 0.000 1.056 184 Q CA -1.823 53.922 55.803 -0.097 0.000 0.778 184 Q CB 3.140 31.768 28.738 -0.183 0.000 1.497 184 Q HN 0.028 nan 8.270 nan 0.000 0.443 185 P HA 0.025 nan 4.420 nan 0.000 0.272 185 P C -0.504 176.837 177.300 0.068 0.000 1.248 185 P CA 0.218 63.341 63.100 0.038 0.000 0.799 185 P CB 0.536 32.277 31.700 0.069 0.000 0.997 186 L N -3.020 118.260 121.223 0.095 0.000 3.034 186 L HA -0.165 4.175 4.340 0.000 0.000 0.710 186 L C 0.209 177.179 176.870 0.167 0.000 1.237 186 L CA -0.169 54.745 54.840 0.124 0.000 1.286 186 L CB -1.975 40.192 42.059 0.180 0.000 1.946 186 L HN 0.557 nan 8.230 nan 0.000 0.918 187 A N 1.518 124.413 122.820 0.124 0.000 2.500 187 A HA 0.475 4.795 4.320 0.000 0.000 0.285 187 A C 1.267 178.955 177.584 0.174 0.000 1.183 187 A CA 0.880 53.007 52.037 0.150 0.000 0.851 187 A CB -0.014 19.077 19.000 0.152 0.000 1.091 187 A HN 0.898 nan 8.150 nan 0.000 0.521 188 E N 0.554 120.924 120.200 0.283 0.000 2.953 188 E HA 0.259 4.609 4.350 0.000 0.000 0.283 188 E C 0.759 177.534 176.600 0.291 0.000 0.931 188 E CA 1.918 58.608 56.400 0.484 0.000 0.979 188 E CB -0.603 29.409 29.700 0.519 0.000 0.976 188 E HN 2.231 nan 8.360 nan 0.000 0.486 189 H N 0.138 119.415 119.070 0.346 0.000 3.723 189 H HA 0.384 4.940 4.556 0.000 0.000 0.254 189 H C 0.698 176.048 175.328 0.036 0.000 1.097 189 H CA -0.035 56.038 56.048 0.042 0.000 1.170 189 H CB -0.691 29.039 29.762 -0.054 0.000 1.378 189 H HN 0.630 nan 8.280 nan 0.000 0.834 190 F N 2.196 122.111 119.950 -0.057 0.000 2.503 190 F HA 0.182 4.709 4.527 0.000 0.000 0.244 190 F C 1.436 177.066 175.800 -0.284 0.000 0.884 190 F CA 1.378 59.324 58.000 -0.090 0.000 1.108 190 F CB -0.079 38.961 39.000 0.067 0.000 0.914 190 F HN 0.319 nan 8.300 nan 0.000 0.662 191 S N 2.099 117.781 115.700 -0.029 0.000 2.560 191 S HA 0.094 4.565 4.470 0.000 0.000 0.276 191 S C -2.124 172.207 174.600 -0.448 0.000 1.350 191 S CA -0.919 57.184 58.200 -0.160 0.000 1.024 191 S CB -0.110 63.058 63.200 -0.054 0.000 0.864 191 S HN 0.276 nan 8.310 nan 0.000 0.536 192 P HA 0.050 nan 4.420 nan 0.000 0.267 192 P C -0.754 176.345 177.300 -0.336 0.000 1.195 192 P CA 0.506 63.387 63.100 -0.365 0.000 0.773 192 P CB 0.167 31.770 31.700 -0.162 0.000 0.837 193 F N 0.311 120.247 119.950 -0.023 0.000 2.523 193 F HA 0.434 4.961 4.527 0.000 0.000 0.329 193 F C 1.964 177.749 175.800 -0.024 0.000 1.061 193 F CA -0.929 57.048 58.000 -0.039 0.000 0.967 193 F CB 1.605 40.565 39.000 -0.067 0.000 1.218 193 F HN 0.124 nan 8.300 nan 0.000 0.480 194 R N 0.205 120.825 120.500 0.200 0.000 2.246 194 R HA 0.104 4.444 4.340 0.000 0.000 0.199 194 R C -0.170 176.188 176.300 0.095 0.000 0.984 194 R CA -0.017 56.149 56.100 0.110 0.000 1.015 194 R CB 0.020 30.373 30.300 0.088 0.000 0.930 194 R HN 0.330 nan 8.270 nan 0.000 0.475 195 V N 2.630 122.604 119.914 0.101 0.000 2.800 195 V HA -0.223 3.897 4.120 0.000 0.000 0.299 195 V C 1.116 177.243 176.094 0.055 0.000 1.151 195 V CA 1.146 63.496 62.300 0.083 0.000 1.297 195 V CB 0.163 32.023 31.823 0.063 0.000 0.835 195 V HN 0.417 nan 8.190 nan 0.000 0.484 196 Q N 2.201 122.029 119.800 0.046 0.000 2.471 196 Q HA 0.187 4.527 4.340 0.000 0.000 0.241 196 Q C -0.284 175.437 176.000 -0.465 0.000 0.886 196 Q CA 0.342 56.039 55.803 -0.176 0.000 0.953 196 Q CB 0.692 29.337 28.738 -0.155 0.000 1.108 196 Q HN 0.955 nan 8.270 nan 0.000 0.575 197 H N 0.018 119.131 119.070 0.071 0.000 2.708 197 H HA 0.493 5.049 4.556 0.000 0.000 0.320 197 H C -1.162 174.302 175.328 0.227 0.000 0.991 197 H CA -0.225 55.895 56.048 0.121 0.000 1.243 197 H CB 1.047 30.910 29.762 0.168 0.000 1.446 197 H HN 0.031 nan 8.280 nan 0.000 0.502 198 M N 2.642 122.432 119.600 0.317 0.000 2.267 198 M HA 0.331 4.811 4.480 0.000 0.000 0.289 198 M C -1.702 174.756 176.300 0.263 0.000 1.043 198 M CA -0.739 54.725 55.300 0.274 0.000 0.928 198 M CB 1.860 34.598 32.600 0.229 0.000 1.613 198 M HN 0.571 nan 8.290 nan 0.000 0.450 199 D N 4.894 125.342 120.400 0.081 0.000 2.462 199 D HA 0.369 5.009 4.640 0.000 0.000 0.245 199 D C -0.499 175.721 176.300 -0.133 0.000 1.122 199 D CA -0.319 53.664 54.000 -0.027 0.000 0.864 199 D CB 0.989 41.690 40.800 -0.164 0.000 1.098 199 D HN 0.757 nan 8.370 nan 0.000 0.541 200 L N 2.403 123.586 121.223 -0.067 0.000 2.769 200 L HA 0.197 4.537 4.340 0.000 0.000 0.240 200 L C 0.726 177.546 176.870 -0.085 0.000 1.163 200 L CA -0.415 54.370 54.840 -0.092 0.000 0.962 200 L CB -0.083 41.965 42.059 -0.018 0.000 1.258 200 L HN 0.350 nan 8.230 nan 0.000 0.513 201 S N 0.193 115.844 115.700 -0.081 0.000 2.561 201 S HA -0.070 4.400 4.470 0.000 0.000 0.294 201 S C 0.959 175.500 174.600 -0.098 0.000 1.294 201 S CA -0.258 57.900 58.200 -0.070 0.000 1.055 201 S CB 0.178 63.331 63.200 -0.079 0.000 0.819 201 S HN 0.544 nan 8.310 nan 0.000 0.503 202 N N 0.096 118.753 118.700 -0.071 0.000 2.693 202 N HA -0.160 4.580 4.740 0.000 0.000 0.249 202 N C -0.481 174.940 175.510 -0.148 0.000 1.119 202 N CA 1.242 54.240 53.050 -0.085 0.000 0.717 202 N CB -1.939 36.494 38.487 -0.090 0.000 1.071 202 N HN 0.637 nan 8.380 nan 0.000 0.555 203 S N -0.401 115.203 115.700 -0.160 0.000 2.730 203 S HA 0.628 5.098 4.470 0.000 0.000 0.284 203 S C 0.566 175.050 174.600 -0.193 0.000 1.153 203 S CA -0.678 57.362 58.200 -0.267 0.000 0.995 203 S CB 2.449 65.516 63.200 -0.222 0.000 1.058 203 S HN 0.041 nan 8.310 nan 0.000 0.552 204 V N 2.329 122.093 119.914 -0.251 0.000 2.334 204 V HA 0.495 4.615 4.120 0.000 0.000 0.281 204 V C -0.681 175.417 176.094 0.007 0.000 1.016 204 V CA -0.241 62.035 62.300 -0.040 0.000 0.832 204 V CB 0.287 32.188 31.823 0.130 0.000 0.999 204 V HN 0.643 nan 8.190 nan 0.000 0.439 205 I N 3.271 123.859 120.570 0.031 0.000 2.468 205 I HA 0.342 4.512 4.170 0.000 0.000 0.285 205 I C -0.019 176.138 176.117 0.067 0.000 1.039 205 I CA -0.812 60.517 61.300 0.050 0.000 1.074 205 I CB 2.145 40.171 38.000 0.043 0.000 1.228 205 I HN 0.604 nan 8.210 nan 0.000 0.436 206 E N 5.173 125.414 120.200 0.068 0.000 2.652 206 E HA -0.057 4.293 4.350 0.000 0.000 0.255 206 E C 0.671 177.319 176.600 0.081 0.000 0.952 206 E CA 0.478 56.919 56.400 0.069 0.000 0.947 206 E CB 0.909 30.643 29.700 0.056 0.000 0.912 206 E HN 0.443 nan 8.360 nan 0.000 0.489 207 V N 3.988 123.952 119.914 0.084 0.000 2.370 207 V HA -0.357 3.763 4.120 0.000 0.000 0.252 207 V C 2.125 178.288 176.094 0.114 0.000 1.068 207 V CA 2.745 65.103 62.300 0.096 0.000 1.061 207 V CB -0.723 31.152 31.823 0.086 0.000 0.656 207 V HN 0.856 nan 8.190 nan 0.000 0.455 208 S N -1.824 113.937 115.700 0.101 0.000 2.406 208 S HA -0.165 4.305 4.470 0.000 0.000 0.228 208 S C 1.861 176.553 174.600 0.154 0.000 1.020 208 S CA 1.587 59.861 58.200 0.124 0.000 0.965 208 S CB -0.460 62.794 63.200 0.090 0.000 0.798 208 S HN 0.579 nan 8.310 nan 0.000 0.488 209 T N 2.472 117.097 114.554 0.118 0.000 2.857 209 T HA 0.140 4.490 4.350 0.000 0.000 0.266 209 T C 1.601 176.379 174.700 0.129 0.000 1.048 209 T CA 1.034 63.202 62.100 0.114 0.000 1.139 209 T CB -0.454 68.460 68.868 0.076 0.000 0.874 209 T HN 0.241 nan 8.240 nan 0.000 0.455 210 L N 0.783 122.084 121.223 0.130 0.000 2.046 210 L HA -0.045 4.295 4.340 0.000 0.000 0.208 210 L C 2.292 179.254 176.870 0.153 0.000 1.077 210 L CA 1.902 56.820 54.840 0.130 0.000 0.747 210 L CB -0.698 41.434 42.059 0.121 0.000 0.896 210 L HN 0.324 nan 8.230 nan 0.000 0.432 211 H N -1.033 118.085 119.070 0.080 0.000 2.321 211 H HA -0.046 4.510 4.556 0.000 0.000 0.300 211 H C 2.072 177.451 175.328 0.085 0.000 1.087 211 H CA 1.764 57.856 56.048 0.073 0.000 1.319 211 H CB -0.579 29.221 29.762 0.063 0.000 1.379 211 H HN 0.347 nan 8.280 nan 0.000 0.501 212 G N 0.689 109.525 108.800 0.060 0.000 2.469 212 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 212 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 212 G C 1.779 176.708 174.900 0.047 0.000 1.150 212 G CA 1.235 46.351 45.100 0.026 0.000 0.763 212 G HN 0.479 nan 8.290 nan 0.000 0.561 213 I N 0.268 120.907 120.570 0.115 0.000 2.163 213 I HA -0.069 4.101 4.170 0.000 0.000 0.240 213 I C 2.497 178.706 176.117 0.153 0.000 1.081 213 I CA 0.744 62.163 61.300 0.198 0.000 1.353 213 I CB -0.285 37.813 38.000 0.163 0.000 1.054 213 I HN 0.081 nan 8.210 nan 0.000 0.407 214 L N 0.797 122.060 121.223 0.066 0.000 2.549 214 L HA -0.099 4.241 4.340 0.000 0.000 0.229 214 L C 2.219 179.061 176.870 -0.047 0.000 1.158 214 L CA 0.766 55.628 54.840 0.037 0.000 0.842 214 L CB -0.573 41.509 42.059 0.038 0.000 0.952 214 L HN 0.348 nan 8.230 nan 0.000 0.452 215 S N -2.076 113.532 115.700 -0.152 0.000 2.575 215 S HA 0.040 4.511 4.470 0.000 0.000 0.215 215 S C 1.348 175.858 174.600 -0.149 0.000 0.966 215 S CA -0.172 57.898 58.200 -0.218 0.000 0.911 215 S CB 0.216 63.167 63.200 -0.414 0.000 0.780 215 S HN 0.334 nan 8.310 nan 0.000 0.514 216 Q N 0.368 120.094 119.800 -0.123 0.000 2.159 216 Q HA 0.382 4.722 4.340 0.000 0.000 0.217 216 Q C -0.695 175.237 176.000 -0.114 0.000 0.818 216 Q CA -0.092 55.555 55.803 -0.260 0.000 1.008 216 Q CB 0.514 28.845 28.738 -0.679 0.000 1.148 216 Q HN 0.531 nan 8.270 nan 0.000 0.491 217 C N -0.235 119.065 119.300 0.000 0.000 2.379 217 C HA 0.681 5.141 4.460 0.000 0.000 0.323 217 C C 1.297 176.291 174.990 0.007 0.000 1.262 217 C CA -0.314 58.736 59.018 0.053 0.000 1.581 217 C CB 1.635 29.433 27.740 0.096 0.000 2.221 217 C HN 0.318 nan 8.230 nan 0.000 0.497 218 S N 0.389 116.092 115.700 0.005 0.000 2.612 218 S HA 0.065 4.536 4.470 0.000 0.000 0.278 218 S C 1.100 175.691 174.600 -0.016 0.000 1.082 218 S CA -0.166 58.027 58.200 -0.012 0.000 1.185 218 S CB 0.076 63.265 63.200 -0.018 0.000 1.077 218 S HN 0.761 nan 8.310 nan 0.000 0.585 219 K N 1.617 122.013 120.400 -0.007 0.000 2.476 219 K HA 0.296 4.616 4.320 0.000 0.000 0.196 219 K C -0.299 176.268 176.600 -0.056 0.000 1.025 219 K CA 0.031 56.306 56.287 -0.021 0.000 1.138 219 K CB -0.025 32.477 32.500 0.002 0.000 0.860 219 K HN 0.289 nan 8.250 nan 0.000 0.515 220 L N 1.686 122.874 121.223 -0.060 0.000 2.455 220 L HA -0.033 4.307 4.340 0.000 0.000 0.272 220 L C 1.280 178.044 176.870 -0.177 0.000 1.174 220 L CA 0.374 55.146 54.840 -0.114 0.000 0.869 220 L CB 0.715 42.734 42.059 -0.067 0.000 1.130 220 L HN 0.251 nan 8.230 nan 0.000 0.474 221 Q N 1.577 121.188 119.800 -0.314 0.000 2.431 221 Q HA 0.217 4.557 4.340 0.000 0.000 0.244 221 Q C -0.368 175.377 176.000 -0.425 0.000 0.880 221 Q CA 0.243 55.840 55.803 -0.342 0.000 0.954 221 Q CB 0.857 29.352 28.738 -0.405 0.000 1.105 221 Q HN 0.602 nan 8.270 nan 0.000 0.558 222 N N 0.901 119.265 118.700 -0.560 0.000 2.480 222 N HA 0.399 5.139 4.740 0.000 0.000 0.289 222 N C -1.911 173.341 175.510 -0.430 0.000 1.073 222 N CA -0.293 52.286 53.050 -0.785 0.000 0.885 222 N CB 2.670 40.256 38.487 -1.503 0.000 1.421 222 N HN -0.010 nan 8.380 nan 0.000 0.503 223 L N 0.929 122.053 121.223 -0.165 0.000 2.408 223 L HA 0.643 4.983 4.340 0.000 0.000 0.268 223 L C -0.725 176.334 176.870 0.314 0.000 0.986 223 L CA -0.331 54.591 54.840 0.136 0.000 0.820 223 L CB 2.200 44.288 42.059 0.048 0.000 1.303 223 L HN 0.448 nan 8.230 nan 0.000 0.411 224 S N 4.963 120.859 115.700 0.327 0.000 2.707 224 S HA 0.574 5.044 4.470 0.000 0.000 0.312 224 S C -0.317 174.349 174.600 0.111 0.000 1.116 224 S CA -0.529 57.804 58.200 0.222 0.000 1.078 224 S CB 0.458 63.746 63.200 0.147 0.000 0.997 224 S HN 0.689 nan 8.310 nan 0.000 0.477 225 L N 3.756 125.037 121.223 0.097 0.000 3.062 225 L HA 0.397 4.737 4.340 0.000 0.000 0.255 225 L C 0.788 177.702 176.870 0.072 0.000 1.274 225 L CA -0.217 54.667 54.840 0.072 0.000 1.047 225 L CB 0.143 42.247 42.059 0.075 0.000 1.402 225 L HN 0.686 nan 8.230 nan 0.000 0.550 226 E N 1.284 121.522 120.200 0.064 0.000 2.529 226 E HA 0.073 4.424 4.350 0.000 0.000 0.259 226 E C 1.119 177.749 176.600 0.050 0.000 0.966 226 E CA 0.842 57.280 56.400 0.064 0.000 0.937 226 E CB 0.434 30.160 29.700 0.044 0.000 0.923 226 E HN 0.426 nan 8.360 nan 0.000 0.468 227 G N 4.172 113.018 108.800 0.077 0.000 2.221 227 G HA2 -0.254 3.706 3.960 0.000 0.000 0.265 227 G HA3 -0.254 3.706 3.960 0.000 0.000 0.265 227 G C -0.181 174.769 174.900 0.083 0.000 1.041 227 G CA 0.384 45.534 45.100 0.083 0.000 0.807 227 G HN 0.444 nan 8.290 nan 0.000 0.502 228 L N -0.467 120.811 121.223 0.091 0.000 2.356 228 L HA 0.569 4.909 4.340 0.000 0.000 0.277 228 L C 0.691 177.631 176.870 0.116 0.000 0.996 228 L CA -1.448 53.446 54.840 0.091 0.000 0.822 228 L CB 1.718 43.822 42.059 0.075 0.000 1.256 228 L HN 0.168 nan 8.230 nan 0.000 0.413 229 R N 3.200 123.772 120.500 0.120 0.000 2.522 229 R HA 0.418 4.758 4.340 0.000 0.000 0.284 229 R C -1.010 175.372 176.300 0.136 0.000 1.032 229 R CA 0.637 56.813 56.100 0.127 0.000 1.049 229 R CB 0.173 30.550 30.300 0.128 0.000 0.956 229 R HN 0.567 nan 8.270 nan 0.000 0.422 230 L N 2.000 123.330 121.223 0.178 0.000 2.606 230 L HA 0.679 5.019 4.340 0.000 0.000 0.255 230 L C -0.182 176.807 176.870 0.199 0.000 1.501 230 L CA -0.927 54.032 54.840 0.199 0.000 1.593 230 L CB 1.396 43.606 42.059 0.253 0.000 2.049 230 L HN 0.901 nan 8.230 nan 0.000 0.576 231 S N -2.752 113.071 115.700 0.205 0.000 2.611 231 S HA 0.200 4.670 4.470 0.000 0.000 0.270 231 S C -0.560 174.133 174.600 0.155 0.000 1.131 231 S CA -0.725 57.577 58.200 0.170 0.000 0.826 231 S CB 1.278 64.527 63.200 0.081 0.000 1.095 231 S HN 0.536 nan 8.310 nan 0.000 0.461 232 D N 1.579 122.067 120.400 0.147 0.000 2.116 232 D HA 0.027 4.667 4.640 0.000 0.000 0.193 232 D C -1.054 175.276 176.300 0.050 0.000 0.998 232 D CA 1.892 55.961 54.000 0.115 0.000 0.836 232 D CB -1.459 39.404 40.800 0.105 0.000 0.951 232 D HN 0.497 nan 8.370 nan 0.000 0.449 233 P HA -0.092 nan 4.420 nan 0.000 0.216 233 P C 1.503 178.843 177.300 0.067 0.000 1.150 233 P CA 0.880 63.918 63.100 -0.105 0.000 0.837 233 P CB 0.098 31.558 31.700 -0.399 0.000 0.786 234 I N -1.369 119.268 120.570 0.112 0.000 2.162 234 I HA -0.181 3.989 4.170 0.000 0.000 0.238 234 I C 2.144 178.318 176.117 0.095 0.000 1.076 234 I CA 1.299 62.733 61.300 0.224 0.000 1.353 234 I CB -0.867 37.228 38.000 0.159 0.000 1.063 234 I HN -0.196 nan 8.210 nan 0.000 0.408 235 V N 1.519 121.435 119.914 0.003 0.000 2.392 235 V HA -0.294 3.826 4.120 0.000 0.000 0.249 235 V C 2.157 178.225 176.094 -0.044 0.000 1.059 235 V CA 1.882 64.116 62.300 -0.111 0.000 1.051 235 V CB -0.922 30.741 31.823 -0.266 0.000 0.658 235 V HN 0.464 nan 8.190 nan 0.000 0.455 236 N N 0.207 118.916 118.700 0.015 0.000 2.188 236 N HA -0.122 4.618 4.740 0.000 0.000 0.184 236 N C 1.885 177.417 175.510 0.037 0.000 1.018 236 N CA 1.927 54.993 53.050 0.026 0.000 0.858 236 N CB -0.405 38.108 38.487 0.043 0.000 0.989 236 N HN 0.527 nan 8.380 nan 0.000 0.426 237 T N 1.879 116.480 114.554 0.078 0.000 2.881 237 T HA 0.011 4.361 4.350 0.000 0.000 0.270 237 T C 2.092 176.799 174.700 0.013 0.000 1.068 237 T CA 0.408 62.540 62.100 0.052 0.000 1.131 237 T CB -0.112 68.781 68.868 0.040 0.000 0.871 237 T HN 0.169 nan 8.240 nan 0.000 0.479 238 L N 0.754 121.981 121.223 0.006 0.000 2.191 238 L HA -0.048 4.292 4.340 0.000 0.000 0.212 238 L C 2.988 179.846 176.870 -0.020 0.000 1.103 238 L CA 0.851 55.683 54.840 -0.014 0.000 0.769 238 L CB -0.663 41.375 42.059 -0.035 0.000 0.908 238 L HN 0.292 nan 8.230 nan 0.000 0.438 239 A N 0.158 122.968 122.820 -0.018 0.000 2.076 239 A HA -0.232 4.088 4.320 0.000 0.000 0.220 239 A C 2.233 179.809 177.584 -0.013 0.000 1.160 239 A CA 1.509 53.537 52.037 -0.016 0.000 0.653 239 A CB -0.298 18.696 19.000 -0.011 0.000 0.801 239 A HN 0.366 nan 8.150 nan 0.000 0.455 240 K N 0.027 120.421 120.400 -0.012 0.000 2.063 240 K HA -0.134 4.186 4.320 0.000 0.000 0.208 240 K C 0.020 176.609 176.600 -0.019 0.000 1.048 240 K CA 1.354 57.633 56.287 -0.014 0.000 0.928 240 K CB -0.299 32.191 32.500 -0.016 0.000 0.713 240 K HN 0.473 nan 8.250 nan 0.000 0.442 241 N N 1.313 120.000 118.700 -0.022 0.000 3.127 241 N HA -0.037 4.703 4.740 0.000 0.000 0.317 241 N C 0.546 176.035 175.510 -0.035 0.000 1.242 241 N CA 0.016 53.047 53.050 -0.031 0.000 1.203 241 N CB 0.267 38.733 38.487 -0.036 0.000 1.462 241 N HN 0.142 nan 8.380 nan 0.000 0.546 242 S N -0.347 115.336 115.700 -0.028 0.000 2.469 242 S HA -0.108 4.362 4.470 0.000 0.000 0.238 242 S C 1.169 175.749 174.600 -0.034 0.000 0.998 242 S CA 0.549 58.733 58.200 -0.026 0.000 0.957 242 S CB -0.021 63.168 63.200 -0.018 0.000 0.764 242 S HN 0.348 nan 8.310 nan 0.000 0.514 243 N N 1.426 120.100 118.700 -0.043 0.000 2.362 243 N HA 0.269 5.009 4.740 0.000 0.000 0.211 243 N C -0.371 175.092 175.510 -0.078 0.000 1.170 243 N CA 0.031 53.049 53.050 -0.054 0.000 0.828 243 N CB -0.170 38.285 38.487 -0.054 0.000 1.034 243 N HN 0.485 nan 8.380 nan 0.000 0.475 244 L N 0.731 121.907 121.223 -0.077 0.000 2.462 244 L HA 0.021 4.361 4.340 0.000 0.000 0.272 244 L C 1.426 178.234 176.870 -0.104 0.000 1.166 244 L CA -0.137 54.641 54.840 -0.103 0.000 0.880 244 L CB 1.034 43.045 42.059 -0.080 0.000 1.142 244 L HN -0.087 nan 8.230 nan 0.000 0.473 245 V N 3.396 123.220 119.914 -0.150 0.000 2.922 245 V HA 0.139 4.259 4.120 0.000 0.000 0.242 245 V C 0.675 176.680 176.094 -0.148 0.000 1.094 245 V CA 0.692 62.911 62.300 -0.136 0.000 1.106 245 V CB 0.086 31.818 31.823 -0.151 0.000 0.799 245 V HN 0.685 nan 8.190 nan 0.000 0.474 246 R N 0.419 120.783 120.500 -0.226 0.000 2.514 246 R HA 0.606 4.946 4.340 0.000 0.000 0.296 246 R C -1.804 174.417 176.300 -0.131 0.000 1.012 246 R CA -0.513 55.472 56.100 -0.192 0.000 0.897 246 R CB 2.428 32.520 30.300 -0.346 0.000 1.184 246 R HN 0.115 nan 8.270 nan 0.000 0.440 247 L N 2.739 123.959 121.223 -0.005 0.000 2.409 247 L HA 0.491 4.831 4.340 0.000 0.000 0.272 247 L C -1.332 175.608 176.870 0.117 0.000 0.980 247 L CA -0.466 54.402 54.840 0.046 0.000 0.826 247 L CB 1.907 43.977 42.059 0.018 0.000 1.268 247 L HN 0.478 nan 8.230 nan 0.000 0.407 248 N N 5.366 124.162 118.700 0.160 0.000 2.564 248 N HA 0.364 5.104 4.740 0.000 0.000 0.248 248 N C -0.755 174.839 175.510 0.140 0.000 0.986 248 N CA -0.257 52.893 53.050 0.167 0.000 0.921 248 N CB 0.881 39.486 38.487 0.196 0.000 1.136 248 N HN 0.786 nan 8.380 nan 0.000 0.509 249 L N 1.184 122.496 121.223 0.148 0.000 2.965 249 L HA 0.258 4.598 4.340 0.000 0.000 0.254 249 L C 0.807 177.791 176.870 0.190 0.000 1.220 249 L CA -0.255 54.681 54.840 0.160 0.000 1.023 249 L CB 0.190 42.350 42.059 0.168 0.000 1.355 249 L HN 0.366 nan 8.230 nan 0.000 0.545 250 S N 0.434 116.238 115.700 0.174 0.000 2.525 250 S HA 0.269 4.739 4.470 0.000 0.000 0.285 250 S C 1.407 176.102 174.600 0.159 0.000 1.283 250 S CA 0.980 59.291 58.200 0.186 0.000 1.072 250 S CB 0.390 63.695 63.200 0.176 0.000 0.867 250 S HN 0.736 nan 8.310 nan 0.000 0.492 251 G N 3.406 112.309 108.800 0.171 0.000 2.184 251 G HA2 -0.265 3.695 3.960 0.000 0.000 0.264 251 G HA3 -0.265 3.695 3.960 0.000 0.000 0.264 251 G C 0.509 175.447 174.900 0.063 0.000 0.975 251 G CA 0.140 45.336 45.100 0.159 0.000 0.642 251 G HN 0.890 nan 8.290 nan 0.000 0.536 252 C N 0.886 120.211 119.300 0.041 0.000 2.563 252 C HA 0.835 5.295 4.460 0.000 0.000 0.358 252 C C 1.153 175.993 174.990 -0.250 0.000 1.336 252 C CA 0.575 59.618 59.018 0.042 0.000 2.454 252 C CB 1.070 28.957 27.740 0.245 0.000 2.448 252 C HN 1.384 nan 8.230 nan 0.000 0.670 253 S N -1.204 114.363 115.700 -0.222 0.000 2.672 253 S HA 0.725 5.195 4.470 0.000 0.000 0.271 253 S C -0.066 174.433 174.600 -0.168 0.000 1.171 253 S CA 0.296 58.176 58.200 -0.533 0.000 0.817 253 S CB 0.916 63.575 63.200 -0.903 0.000 1.150 253 S HN 2.420 nan 8.310 nan 0.000 0.478 254 G N -0.045 108.633 108.800 -0.204 0.000 2.141 254 G HA2 -0.050 3.910 3.960 0.000 0.000 0.231 254 G HA3 -0.050 3.910 3.960 0.000 0.000 0.231 254 G C -0.295 174.702 174.900 0.162 0.000 0.984 254 G CA 0.276 45.392 45.100 0.026 0.000 0.660 254 G HN 1.833 nan 8.290 nan 0.000 0.525 255 F N 0.529 120.544 119.950 0.107 0.000 2.588 255 F HA 0.846 5.373 4.527 0.000 0.000 0.310 255 F C 0.339 176.281 175.800 0.236 0.000 1.082 255 F CA -1.083 57.002 58.000 0.142 0.000 0.929 255 F CB 0.842 39.915 39.000 0.121 0.000 1.254 255 F HN 0.371 nan 8.300 nan 0.000 0.455 256 S N 0.606 116.509 115.700 0.338 0.000 2.617 256 S HA 0.122 4.592 4.470 0.000 0.000 0.259 256 S C 0.876 175.403 174.600 -0.120 0.000 1.301 256 S CA 0.029 58.332 58.200 0.172 0.000 0.984 256 S CB 0.663 64.031 63.200 0.278 0.000 0.954 256 S HN 0.859 nan 8.310 nan 0.000 0.572 257 E N 0.260 119.969 120.200 -0.818 0.000 2.482 257 E HA -0.060 4.290 4.350 0.000 0.000 0.196 257 E C 0.878 177.058 176.600 -0.699 0.000 1.047 257 E CA 0.593 56.396 56.400 -0.995 0.000 0.869 257 E CB -0.521 28.426 29.700 -1.256 0.000 0.836 257 E HN 0.730 nan 8.360 nan 0.000 0.520 258 F N 1.722 121.567 119.950 -0.176 0.000 2.262 258 F HA 0.245 4.772 4.527 0.000 0.000 0.292 258 F C 2.764 178.514 175.800 -0.083 0.000 1.081 258 F CA 0.665 58.587 58.000 -0.130 0.000 1.355 258 F CB -0.524 38.421 39.000 -0.092 0.000 1.069 258 F HN 0.077 nan 8.300 nan 0.000 0.506 259 A N 0.404 123.322 122.820 0.163 0.000 1.933 259 A HA -0.174 4.146 4.320 0.000 0.000 0.218 259 A C 2.098 179.684 177.584 0.005 0.000 1.175 259 A CA 1.576 53.669 52.037 0.094 0.000 0.628 259 A CB -1.043 18.040 19.000 0.138 0.000 0.814 259 A HN 0.361 nan 8.150 nan 0.000 0.444 260 L N -0.049 121.190 121.223 0.026 0.000 2.042 260 L HA -0.216 4.125 4.340 0.000 0.000 0.210 260 L C 2.490 179.300 176.870 -0.101 0.000 1.076 260 L CA 2.731 57.552 54.840 -0.030 0.000 0.749 260 L CB -0.821 41.284 42.059 0.076 0.000 0.893 260 L HN 0.620 nan 8.230 nan 0.000 0.432 261 Q N -1.298 118.397 119.800 -0.175 0.000 2.124 261 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 261 Q C 2.101 177.999 176.000 -0.171 0.000 0.977 261 Q CA 2.354 57.980 55.803 -0.295 0.000 0.850 261 Q CB -0.194 28.282 28.738 -0.438 0.000 0.901 261 Q HN 0.699 nan 8.270 nan 0.000 0.429 262 T N -0.749 113.754 114.554 -0.085 0.000 2.942 262 T HA -0.113 4.237 4.350 0.000 0.000 0.265 262 T C 1.762 176.443 174.700 -0.032 0.000 1.062 262 T CA 0.867 62.944 62.100 -0.039 0.000 1.139 262 T CB -0.170 68.691 68.868 -0.012 0.000 0.883 262 T HN 0.291 nan 8.240 nan 0.000 0.468 263 L N 0.986 122.180 121.223 -0.048 0.000 1.994 263 L HA 0.196 4.536 4.340 0.000 0.000 0.208 263 L C 2.394 179.249 176.870 -0.026 0.000 1.071 263 L CA 1.700 56.511 54.840 -0.048 0.000 0.745 263 L CB -0.816 41.189 42.059 -0.089 0.000 0.892 263 L HN 0.333 nan 8.230 nan 0.000 0.431 264 L N -1.195 120.017 121.223 -0.017 0.000 2.056 264 L HA -0.166 4.174 4.340 0.000 0.000 0.207 264 L C 2.492 179.389 176.870 0.045 0.000 1.078 264 L CA 1.325 56.177 54.840 0.021 0.000 0.749 264 L CB -0.861 41.226 42.059 0.047 0.000 0.901 264 L HN 0.232 nan 8.230 nan 0.000 0.433 265 S N -0.662 115.071 115.700 0.055 0.000 2.383 265 S HA -0.214 4.256 4.470 0.000 0.000 0.229 265 S C 2.234 176.857 174.600 0.038 0.000 1.030 265 S CA 1.726 59.974 58.200 0.079 0.000 1.002 265 S CB -0.204 63.050 63.200 0.090 0.000 0.829 265 S HN 0.405 nan 8.310 nan 0.000 0.467 266 S N 0.037 115.747 115.700 0.016 0.000 2.371 266 S HA -0.061 4.409 4.470 0.000 0.000 0.224 266 S C 0.977 175.577 174.600 -0.000 0.000 1.029 266 S CA 0.605 58.808 58.200 0.005 0.000 0.978 266 S CB -0.332 62.865 63.200 -0.004 0.000 0.833 266 S HN 0.574 nan 8.310 nan 0.000 0.466 267 C N 3.595 122.893 119.300 -0.002 0.000 2.756 267 C HA 0.340 4.800 4.460 0.000 0.000 0.504 267 C C 1.906 176.895 174.990 -0.002 0.000 1.028 267 C CA -0.154 58.859 59.018 -0.009 0.000 1.167 267 C CB -1.738 25.994 27.740 -0.014 0.000 1.444 267 C HN 0.711 nan 8.230 nan 0.000 0.577 268 S N 1.190 116.889 115.700 -0.002 0.000 2.603 268 S HA -0.126 4.344 4.470 0.000 0.000 0.229 268 S C 1.400 175.997 174.600 -0.006 0.000 0.972 268 S CA 0.343 58.543 58.200 0.001 0.000 0.935 268 S CB -0.260 62.941 63.200 0.001 0.000 0.769 268 S HN 0.911 nan 8.310 nan 0.000 0.536 269 R N -0.306 120.186 120.500 -0.014 0.000 2.565 269 R HA 0.455 4.796 4.340 0.000 0.000 0.347 269 R C -0.175 176.111 176.300 -0.025 0.000 1.010 269 R CA -0.703 55.386 56.100 -0.019 0.000 1.126 269 R CB -0.380 29.904 30.300 -0.025 0.000 1.331 269 R HN 0.261 nan 8.270 nan 0.000 0.552 270 L N 2.096 123.307 121.223 -0.019 0.000 2.525 270 L HA 0.024 4.364 4.340 0.000 0.000 0.278 270 L C 0.580 177.442 176.870 -0.013 0.000 1.218 270 L CA 1.004 55.831 54.840 -0.021 0.000 0.878 270 L CB 1.149 43.205 42.059 -0.006 0.000 1.127 270 L HN 0.222 nan 8.230 nan 0.000 0.492 271 D N 1.585 121.971 120.400 -0.022 0.000 2.725 271 D HA 0.096 4.736 4.640 0.000 0.000 0.269 271 D C -0.308 175.994 176.300 0.005 0.000 1.018 271 D CA 0.557 54.551 54.000 -0.011 0.000 0.956 271 D CB 0.460 41.244 40.800 -0.027 0.000 1.141 271 D HN 0.668 nan 8.370 nan 0.000 0.478 272 E N 0.180 120.377 120.200 -0.006 0.000 2.158 272 E HA 0.431 4.781 4.350 0.000 0.000 0.271 272 E C -1.266 175.359 176.600 0.041 0.000 0.911 272 E CA -0.771 55.639 56.400 0.017 0.000 0.767 272 E CB 2.505 32.213 29.700 0.014 0.000 1.120 272 E HN 0.036 nan 8.360 nan 0.000 0.405 273 L N 3.905 125.169 121.223 0.068 0.000 2.406 273 L HA 0.305 4.645 4.340 0.000 0.000 0.270 273 L C -1.305 175.637 176.870 0.121 0.000 0.982 273 L CA -0.260 54.634 54.840 0.090 0.000 0.843 273 L CB 1.357 43.468 42.059 0.087 0.000 1.225 273 L HN 0.460 nan 8.230 nan 0.000 0.412 274 N N 4.647 123.430 118.700 0.138 0.000 2.609 274 N HA 0.314 5.054 4.740 0.000 0.000 0.234 274 N C -0.823 174.802 175.510 0.192 0.000 1.001 274 N CA -0.472 52.674 53.050 0.160 0.000 0.926 274 N CB 0.710 39.290 38.487 0.154 0.000 1.130 274 N HN 0.620 nan 8.380 nan 0.000 0.510 275 L N 3.882 125.243 121.223 0.230 0.000 3.047 275 L HA 0.337 4.677 4.340 0.000 0.000 0.242 275 L C -0.415 176.691 176.870 0.394 0.000 1.315 275 L CA -0.313 54.715 54.840 0.312 0.000 1.042 275 L CB -0.136 42.118 42.059 0.326 0.000 1.420 275 L HN 0.437 nan 8.230 nan 0.000 0.517 276 S N -1.877 113.995 115.700 0.286 0.000 2.593 276 S HA 0.578 5.048 4.470 0.000 0.000 0.297 276 S C -0.374 174.345 174.600 0.198 0.000 1.112 276 S CA -0.391 57.907 58.200 0.162 0.000 1.043 276 S CB 0.528 63.813 63.200 0.141 0.000 1.054 276 S HN 0.420 nan 8.310 nan 0.000 0.516 277 W N -0.074 121.077 121.300 -0.247 0.000 5.121 277 W HA -0.206 4.454 4.660 0.000 0.000 0.372 277 W C -0.243 176.207 176.519 -0.115 0.000 1.394 277 W CA -0.489 56.745 57.345 -0.185 0.000 0.885 277 W CB -2.362 27.047 29.460 -0.084 0.000 2.520 277 W HN 0.699 nan 8.180 nan 0.000 1.455 278 C N 2.509 121.747 119.300 -0.104 0.000 2.305 278 C HA 0.126 4.586 4.460 0.000 0.000 0.378 278 C C 2.212 176.756 174.990 -0.743 0.000 1.047 278 C CA -0.167 58.453 59.018 -0.664 0.000 1.385 278 C CB -2.279 24.681 27.740 -1.299 0.000 1.825 278 C HN 0.419 nan 8.230 nan 0.000 0.508 279 F N 0.668 120.506 119.950 -0.187 0.000 2.287 279 F HA -0.151 4.376 4.527 0.000 0.000 0.301 279 F C 1.522 177.216 175.800 -0.175 0.000 1.069 279 F CA 1.734 59.681 58.000 -0.088 0.000 1.372 279 F CB -0.832 38.172 39.000 0.007 0.000 1.056 279 F HN 0.416 nan 8.300 nan 0.000 0.523 280 D N -0.020 119.909 120.400 -0.785 0.000 2.310 280 D HA -0.058 4.582 4.640 0.000 0.000 0.212 280 D C 0.393 176.464 176.300 -0.381 0.000 0.965 280 D CA 0.906 54.580 54.000 -0.543 0.000 0.879 280 D CB -0.108 40.211 40.800 -0.801 0.000 0.921 280 D HN 0.334 nan 8.370 nan 0.000 0.510 281 F N -1.547 118.105 119.950 -0.497 0.000 2.618 281 F HA 0.592 5.119 4.527 0.000 0.000 0.332 281 F C 0.453 176.021 175.800 -0.386 0.000 1.061 281 F CA -1.378 56.186 58.000 -0.727 0.000 0.974 281 F CB 0.232 38.127 39.000 -1.841 0.000 1.310 281 F HN -0.277 nan 8.300 nan 0.000 0.491 282 T N -2.037 112.526 114.554 0.015 0.000 2.888 282 T HA 0.333 4.683 4.350 0.000 0.000 0.283 282 T C 0.706 175.417 174.700 0.018 0.000 1.013 282 T CA 0.010 62.157 62.100 0.078 0.000 0.938 282 T CB 0.665 69.593 68.868 0.101 0.000 1.298 282 T HN 0.724 nan 8.240 nan 0.000 0.580 283 E N 0.323 120.524 120.200 0.002 0.000 2.058 283 E HA -0.165 4.185 4.350 0.000 0.000 0.194 283 E C 2.241 178.777 176.600 -0.108 0.000 0.997 283 E CA 1.308 57.682 56.400 -0.042 0.000 0.801 283 E CB -0.183 29.504 29.700 -0.022 0.000 0.746 283 E HN 0.600 nan 8.360 nan 0.000 0.450 284 K N 0.110 120.445 120.400 -0.109 0.000 2.113 284 K HA -0.203 4.117 4.320 0.000 0.000 0.208 284 K C 2.037 178.414 176.600 -0.372 0.000 1.047 284 K CA 1.603 57.755 56.287 -0.225 0.000 0.928 284 K CB -0.245 32.098 32.500 -0.262 0.000 0.716 284 K HN 0.242 nan 8.250 nan 0.000 0.446 285 H N -0.246 118.506 119.070 -0.530 0.000 2.357 285 H HA -0.065 4.492 4.556 0.000 0.000 0.301 285 H C 2.056 176.925 175.328 -0.766 0.000 1.082 285 H CA 1.240 56.776 56.048 -0.854 0.000 1.342 285 H CB -0.260 28.443 29.762 -1.764 0.000 1.389 285 H HN -0.100 nan 8.280 nan 0.000 0.511 286 V N 0.848 120.460 119.914 -0.503 0.000 2.407 286 V HA -0.256 3.864 4.120 0.000 0.000 0.248 286 V C 2.026 178.013 176.094 -0.178 0.000 1.055 286 V CA 1.855 63.960 62.300 -0.326 0.000 1.049 286 V CB -0.418 31.285 31.823 -0.199 0.000 0.662 286 V HN 0.519 nan 8.190 nan 0.000 0.455 287 Q N -0.725 118.975 119.800 -0.168 0.000 2.123 287 Q HA -0.107 4.233 4.340 0.000 0.000 0.199 287 Q C 2.384 178.336 176.000 -0.080 0.000 0.966 287 Q CA 1.373 57.115 55.803 -0.101 0.000 0.845 287 Q CB -0.286 28.396 28.738 -0.095 0.000 0.907 287 Q HN 0.519 nan 8.270 nan 0.000 0.439 288 V N 1.424 121.242 119.914 -0.159 0.000 2.343 288 V HA -0.297 3.823 4.120 0.000 0.000 0.247 288 V C 2.340 178.435 176.094 0.001 0.000 1.051 288 V CA 1.795 64.029 62.300 -0.109 0.000 1.036 288 V CB -1.009 30.622 31.823 -0.321 0.000 0.654 288 V HN 0.399 nan 8.190 nan 0.000 0.451 289 A N 0.828 123.596 122.820 -0.087 0.000 1.842 289 A HA -0.232 4.088 4.320 0.000 0.000 0.217 289 A C 2.350 179.956 177.584 0.036 0.000 1.206 289 A CA 2.926 54.951 52.037 -0.021 0.000 0.630 289 A CB -1.116 17.856 19.000 -0.047 0.000 0.839 289 A HN 0.781 nan 8.150 nan 0.000 0.447 290 V N -3.056 116.869 119.914 0.019 0.000 2.867 290 V HA 0.140 4.261 4.120 0.000 0.000 0.260 290 V C 2.125 178.224 176.094 0.008 0.000 1.099 290 V CA 1.840 64.157 62.300 0.027 0.000 1.122 290 V CB -1.140 30.696 31.823 0.022 0.000 0.708 290 V HN 0.637 nan 8.190 nan 0.000 0.490 291 A N -0.851 121.981 122.820 0.021 0.000 2.267 291 A HA 0.256 4.576 4.320 0.000 0.000 0.213 291 A C 1.414 178.785 177.584 -0.356 0.000 1.192 291 A CA 0.742 52.716 52.037 -0.105 0.000 0.851 291 A CB -0.392 18.568 19.000 -0.067 0.000 0.881 291 A HN 0.747 nan 8.150 nan 0.000 0.494 292 H N -2.140 116.915 119.070 -0.025 0.000 3.367 292 H HA 0.294 4.850 4.556 0.000 0.000 0.257 292 H C -0.258 175.065 175.328 -0.008 0.000 1.201 292 H CA -0.477 55.560 56.048 -0.019 0.000 1.102 292 H CB 0.366 30.110 29.762 -0.029 0.000 1.656 292 H HN 0.121 nan 8.280 nan 0.000 0.662 293 V N 1.198 121.158 119.914 0.076 0.000 2.811 293 V HA 0.028 4.148 4.120 0.000 0.000 0.302 293 V C 0.976 177.093 176.094 0.038 0.000 1.063 293 V CA -0.134 62.203 62.300 0.060 0.000 1.088 293 V CB 1.556 33.415 31.823 0.060 0.000 0.982 293 V HN 0.394 nan 8.190 nan 0.000 0.485 294 S N 2.316 118.036 115.700 0.034 0.000 2.562 294 S HA 0.042 4.512 4.470 0.000 0.000 0.281 294 S C 1.190 175.802 174.600 0.020 0.000 1.333 294 S CA -0.266 57.947 58.200 0.021 0.000 1.052 294 S CB 0.355 63.564 63.200 0.014 0.000 0.884 294 S HN 0.817 nan 8.310 nan 0.000 0.506 295 E N 1.916 122.123 120.200 0.012 0.000 2.331 295 E HA -0.129 4.221 4.350 0.000 0.000 0.199 295 E C 1.767 178.376 176.600 0.016 0.000 1.008 295 E CA 1.507 57.917 56.400 0.016 0.000 0.843 295 E CB -0.233 29.473 29.700 0.011 0.000 0.761 295 E HN 0.932 nan 8.360 nan 0.000 0.507 296 T N -0.726 113.833 114.554 0.009 0.000 3.118 296 T HA -0.032 4.318 4.350 0.000 0.000 0.260 296 T C 0.845 175.550 174.700 0.008 0.000 1.139 296 T CA -0.220 61.880 62.100 0.001 0.000 1.085 296 T CB -0.202 68.663 68.868 -0.006 0.000 0.934 296 T HN -0.078 nan 8.240 nan 0.000 0.518 297 I N 3.738 124.322 120.570 0.023 0.000 2.683 297 I HA 0.184 4.354 4.170 0.000 0.000 0.286 297 I C 1.428 177.576 176.117 0.052 0.000 1.175 297 I CA 0.534 61.856 61.300 0.037 0.000 1.429 297 I CB 1.139 39.169 38.000 0.051 0.000 1.371 297 I HN 0.398 nan 8.210 nan 0.000 0.569 298 T N 2.904 117.494 114.554 0.059 0.000 2.969 298 T HA 0.299 4.649 4.350 0.000 0.000 0.258 298 T C 0.359 175.144 174.700 0.142 0.000 0.962 298 T CA -0.181 61.973 62.100 0.090 0.000 0.903 298 T CB 0.027 68.936 68.868 0.069 0.000 1.177 298 T HN 0.585 nan 8.240 nan 0.000 0.511 299 Q N 1.035 120.899 119.800 0.106 0.000 2.294 299 Q HA 0.650 4.990 4.340 0.000 0.000 0.264 299 Q C -2.196 173.867 176.000 0.105 0.000 0.992 299 Q CA -0.796 55.078 55.803 0.119 0.000 0.747 299 Q CB 2.680 31.403 28.738 -0.026 0.000 1.262 299 Q HN 0.256 nan 8.270 nan 0.000 0.452 300 L N 2.849 124.153 121.223 0.135 0.000 2.385 300 L HA 0.561 4.901 4.340 0.000 0.000 0.273 300 L C -1.490 175.461 176.870 0.135 0.000 0.990 300 L CA -0.279 54.637 54.840 0.127 0.000 0.821 300 L CB 1.852 43.985 42.059 0.123 0.000 1.279 300 L HN 0.501 nan 8.230 nan 0.000 0.412 301 N N 5.766 124.550 118.700 0.139 0.000 2.569 301 N HA 0.318 5.058 4.740 0.000 0.000 0.254 301 N C -1.220 174.383 175.510 0.155 0.000 1.004 301 N CA -0.207 52.925 53.050 0.138 0.000 0.904 301 N CB 0.936 39.508 38.487 0.143 0.000 1.165 301 N HN 0.795 nan 8.380 nan 0.000 0.513 302 L N 2.401 123.709 121.223 0.141 0.000 3.141 302 L HA 0.206 4.546 4.340 0.000 0.000 0.263 302 L C 0.497 177.359 176.870 -0.013 0.000 1.312 302 L CA -0.232 54.733 54.840 0.208 0.000 1.012 302 L CB 0.065 42.284 42.059 0.268 0.000 1.408 302 L HN 0.422 nan 8.230 nan 0.000 0.559 303 S N -1.686 113.889 115.700 -0.210 0.000 2.652 303 S HA 0.646 5.116 4.470 0.000 0.000 0.270 303 S C 1.137 174.931 174.600 -1.343 0.000 1.243 303 S CA 0.314 58.233 58.200 -0.468 0.000 0.999 303 S CB 1.792 64.899 63.200 -0.156 0.000 0.973 303 S HN 0.522 nan 8.310 nan 0.000 0.544 304 G N -0.245 107.621 108.800 -1.556 0.000 2.157 304 G HA2 -0.211 3.749 3.960 0.000 0.000 0.239 304 G HA3 -0.211 3.749 3.960 0.000 0.000 0.239 304 G C -0.307 173.725 174.900 -1.446 0.000 0.982 304 G CA 0.062 43.664 45.100 -2.496 0.000 0.650 304 G HN 0.817 nan 8.290 nan 0.000 0.527 305 Y N 0.911 120.942 120.300 -0.449 0.000 2.944 305 Y HA 0.562 5.112 4.550 0.000 0.000 0.335 305 Y C 1.649 177.473 175.900 -0.126 0.000 1.075 305 Y CA -1.288 56.695 58.100 -0.194 0.000 1.240 305 Y CB 0.571 39.002 38.460 -0.048 0.000 1.167 305 Y HN 0.102 nan 8.280 nan 0.000 0.555 306 R N 1.436 121.916 120.500 -0.033 0.000 2.433 306 R HA -0.227 4.113 4.340 0.000 0.000 0.183 306 R C 1.949 178.276 176.300 0.046 0.000 0.879 306 R CA 1.932 58.034 56.100 0.003 0.000 0.951 306 R CB -0.361 29.957 30.300 0.030 0.000 0.654 306 R HN 0.474 nan 8.270 nan 0.000 0.504 307 K N 0.712 121.146 120.400 0.056 0.000 2.442 307 K HA -0.027 4.293 4.320 0.000 0.000 0.198 307 K C 0.814 177.446 176.600 0.053 0.000 1.044 307 K CA 1.581 57.899 56.287 0.052 0.000 0.948 307 K CB -0.214 32.315 32.500 0.049 0.000 0.762 307 K HN 0.203 nan 8.250 nan 0.000 0.472 308 N N 0.231 118.977 118.700 0.076 0.000 2.398 308 N HA 0.013 4.753 4.740 0.000 0.000 0.188 308 N C -0.571 174.974 175.510 0.060 0.000 1.122 308 N CA 0.190 53.280 53.050 0.067 0.000 0.866 308 N CB 0.213 38.752 38.487 0.087 0.000 0.970 308 N HN 0.223 nan 8.380 nan 0.000 0.462 309 L N 2.396 123.667 121.223 0.079 0.000 2.301 309 L HA 0.286 4.626 4.340 0.000 0.000 0.278 309 L C -0.378 176.516 176.870 0.040 0.000 1.022 309 L CA -0.453 54.431 54.840 0.072 0.000 0.854 309 L CB 0.741 42.873 42.059 0.121 0.000 1.226 309 L HN -0.163 nan 8.230 nan 0.000 0.429 310 Q N 2.454 122.265 119.800 0.019 0.000 2.316 310 Q HA 0.129 4.469 4.340 0.000 0.000 0.215 310 Q C 0.763 176.758 176.000 -0.008 0.000 1.020 310 Q CA -0.197 55.607 55.803 0.003 0.000 0.970 310 Q CB 0.892 29.626 28.738 -0.007 0.000 1.187 310 Q HN 0.615 nan 8.270 nan 0.000 0.546 311 K N 0.439 120.822 120.400 -0.028 0.000 2.097 311 K HA -0.135 4.185 4.320 0.000 0.000 0.205 311 K C 1.699 178.268 176.600 -0.052 0.000 1.050 311 K CA 1.502 57.756 56.287 -0.055 0.000 0.938 311 K CB 0.026 32.480 32.500 -0.076 0.000 0.718 311 K HN 0.609 nan 8.250 nan 0.000 0.442 312 S N 0.717 116.394 115.700 -0.038 0.000 2.419 312 S HA -0.135 4.335 4.470 0.000 0.000 0.233 312 S C 1.278 175.864 174.600 -0.023 0.000 1.016 312 S CA 1.323 59.503 58.200 -0.033 0.000 0.974 312 S CB -0.196 62.988 63.200 -0.027 0.000 0.786 312 S HN 0.319 nan 8.310 nan 0.000 0.492 313 D N 1.230 121.621 120.400 -0.015 0.000 2.234 313 D HA 0.079 4.719 4.640 0.000 0.000 0.205 313 D C 1.842 178.148 176.300 0.010 0.000 0.962 313 D CA 0.466 54.465 54.000 -0.003 0.000 0.855 313 D CB -0.167 40.635 40.800 0.005 0.000 0.951 313 D HN 0.375 nan 8.370 nan 0.000 0.500 314 L N 0.693 121.917 121.223 0.002 0.000 2.131 314 L HA -0.118 4.222 4.340 0.000 0.000 0.206 314 L C 2.164 179.028 176.870 -0.010 0.000 1.087 314 L CA 0.740 55.586 54.840 0.010 0.000 0.767 314 L CB 0.009 42.044 42.059 -0.041 0.000 0.917 314 L HN -0.097 nan 8.230 nan 0.000 0.441 315 S N -0.467 115.212 115.700 -0.035 0.000 2.343 315 S HA -0.203 4.267 4.470 0.000 0.000 0.219 315 S C 1.796 176.390 174.600 -0.010 0.000 1.033 315 S CA 1.968 60.148 58.200 -0.033 0.000 1.014 315 S CB -0.546 62.630 63.200 -0.040 0.000 0.915 315 S HN 0.491 nan 8.310 nan 0.000 0.435 316 T N 3.133 117.681 114.554 -0.010 0.000 2.653 316 T HA -0.120 4.230 4.350 0.000 0.000 0.268 316 T C 1.718 176.421 174.700 0.005 0.000 1.035 316 T CA 1.250 63.344 62.100 -0.009 0.000 1.154 316 T CB -0.603 68.255 68.868 -0.017 0.000 0.862 316 T HN 0.205 nan 8.240 nan 0.000 0.441 317 L N 0.912 122.148 121.223 0.022 0.000 1.970 317 L HA -0.153 4.187 4.340 0.000 0.000 0.212 317 L C 2.544 179.448 176.870 0.057 0.000 1.071 317 L CA 1.637 56.505 54.840 0.046 0.000 0.751 317 L CB -0.476 41.629 42.059 0.076 0.000 0.889 317 L HN 0.155 nan 8.230 nan 0.000 0.432 318 V N -0.155 119.796 119.914 0.062 0.000 2.407 318 V HA -0.302 3.818 4.120 0.000 0.000 0.248 318 V C 2.659 178.785 176.094 0.054 0.000 1.055 318 V CA 2.046 64.390 62.300 0.073 0.000 1.049 318 V CB -0.818 31.044 31.823 0.065 0.000 0.662 318 V HN 0.491 nan 8.190 nan 0.000 0.455 319 R N 0.085 120.603 120.500 0.030 0.000 2.075 319 R HA -0.106 4.234 4.340 0.000 0.000 0.232 319 R C 2.467 178.780 176.300 0.021 0.000 1.126 319 R CA 1.475 57.588 56.100 0.021 0.000 0.963 319 R CB -0.057 30.245 30.300 0.004 0.000 0.858 319 R HN 0.446 nan 8.270 nan 0.000 0.435 320 R N -1.380 119.129 120.500 0.015 0.000 2.210 320 R HA 0.119 4.459 4.340 0.000 0.000 0.203 320 R C 0.204 176.520 176.300 0.026 0.000 1.010 320 R CA 0.294 56.398 56.100 0.008 0.000 1.008 320 R CB 0.559 30.849 30.300 -0.016 0.000 0.923 320 R HN 0.126 nan 8.270 nan 0.000 0.469 321 C N 2.092 121.420 119.300 0.046 0.000 2.816 321 C HA 0.275 4.735 4.460 0.000 0.000 0.255 321 C C -1.325 173.719 174.990 0.091 0.000 1.141 321 C CA -1.347 57.709 59.018 0.062 0.000 1.554 321 C CB 1.364 29.144 27.740 0.066 0.000 1.778 321 C HN 0.260 nan 8.230 nan 0.000 0.429 322 P HA -0.072 nan 4.420 nan 0.000 0.225 322 P C 0.659 178.094 177.300 0.225 0.000 1.156 322 P CA 1.269 64.460 63.100 0.151 0.000 0.787 322 P CB 0.249 32.036 31.700 0.145 0.000 0.802 323 N N 0.233 119.021 118.700 0.147 0.000 2.434 323 N HA 0.074 4.814 4.740 0.000 0.000 0.196 323 N C 0.635 176.221 175.510 0.125 0.000 1.183 323 N CA 0.117 53.225 53.050 0.097 0.000 0.849 323 N CB -0.074 38.401 38.487 -0.021 0.000 0.992 323 N HN 0.303 nan 8.380 nan 0.000 0.460 324 L N 1.032 122.350 121.223 0.159 0.000 2.513 324 L HA 0.015 4.355 4.340 0.000 0.000 0.272 324 L C 1.376 178.347 176.870 0.168 0.000 1.187 324 L CA -0.161 54.769 54.840 0.151 0.000 0.895 324 L CB 0.954 43.096 42.059 0.138 0.000 1.147 324 L HN -0.109 nan 8.230 nan 0.000 0.483 325 V N 1.440 121.465 119.914 0.186 0.000 3.151 325 V HA 0.057 4.177 4.120 0.000 0.000 0.241 325 V C -0.047 176.119 176.094 0.121 0.000 1.173 325 V CA 0.310 62.717 62.300 0.178 0.000 1.154 325 V CB -0.032 31.948 31.823 0.262 0.000 0.898 325 V HN 0.674 nan 8.190 nan 0.000 0.473 326 H N 0.227 119.382 119.070 0.141 0.000 2.539 326 H HA 0.725 5.281 4.556 0.000 0.000 0.332 326 H C -1.102 174.275 175.328 0.081 0.000 1.031 326 H CA -0.463 55.669 56.048 0.140 0.000 1.206 326 H CB 1.868 31.700 29.762 0.115 0.000 1.446 326 H HN 0.078 nan 8.280 nan 0.000 0.496 327 L N 3.409 124.702 121.223 0.116 0.000 2.457 327 L HA 0.324 4.664 4.340 0.000 0.000 0.266 327 L C -1.238 175.646 176.870 0.024 0.000 0.979 327 L CA -0.501 54.376 54.840 0.061 0.000 0.857 327 L CB 1.312 43.367 42.059 -0.006 0.000 1.213 327 L HN 0.597 nan 8.230 nan 0.000 0.418 328 D N 4.974 125.418 120.400 0.073 0.000 2.329 328 D HA 0.332 4.972 4.640 0.000 0.000 0.232 328 D C 0.057 176.388 176.300 0.052 0.000 1.088 328 D CA -0.031 54.006 54.000 0.060 0.000 0.835 328 D CB 1.225 42.081 40.800 0.094 0.000 1.078 328 D HN 0.658 nan 8.370 nan 0.000 0.495 329 L N 2.362 123.605 121.223 0.033 0.000 3.267 329 L HA 0.158 4.498 4.340 0.000 0.000 0.289 329 L C 0.559 177.430 176.870 0.001 0.000 1.260 329 L CA -0.302 54.564 54.840 0.042 0.000 1.034 329 L CB 0.527 42.658 42.059 0.120 0.000 1.413 329 L HN 0.156 nan 8.230 nan 0.000 0.594 330 S N 0.915 116.614 115.700 -0.002 0.000 2.558 330 S HA -0.059 4.412 4.470 0.000 0.000 0.291 330 S C 0.550 175.098 174.600 -0.088 0.000 1.306 330 S CA 0.266 58.462 58.200 -0.007 0.000 1.056 330 S CB 0.226 63.464 63.200 0.063 0.000 0.836 330 S HN 0.466 nan 8.310 nan 0.000 0.504 331 D N 0.168 120.505 120.400 -0.105 0.000 3.068 331 D HA -0.126 4.514 4.640 0.000 0.000 0.218 331 D C -0.623 175.574 176.300 -0.171 0.000 1.145 331 D CA 0.784 54.686 54.000 -0.165 0.000 0.896 331 D CB -1.626 39.055 40.800 -0.199 0.000 1.105 331 D HN 0.459 nan 8.370 nan 0.000 0.423 332 S N 0.549 116.188 115.700 -0.103 0.000 3.965 332 S HA 0.254 4.724 4.470 0.000 0.000 0.195 332 S C 1.772 176.362 174.600 -0.016 0.000 1.449 332 S CA -0.502 57.673 58.200 -0.041 0.000 0.965 332 S CB 1.192 64.401 63.200 0.016 0.000 1.459 332 S HN 0.149 nan 8.310 nan 0.000 0.476 333 V N 1.945 121.848 119.914 -0.020 0.000 2.495 333 V HA -0.288 3.832 4.120 0.000 0.000 0.260 333 V C 2.161 178.281 176.094 0.044 0.000 1.097 333 V CA 1.771 64.088 62.300 0.029 0.000 1.105 333 V CB -0.538 31.327 31.823 0.070 0.000 0.678 333 V HN 0.683 nan 8.190 nan 0.000 0.469 334 M N -1.433 118.185 119.600 0.030 0.000 2.388 334 M HA 0.140 4.620 4.480 0.000 0.000 0.265 334 M C 0.892 177.196 176.300 0.007 0.000 1.088 334 M CA 0.661 55.974 55.300 0.021 0.000 1.134 334 M CB -0.720 31.889 32.600 0.016 0.000 1.384 334 M HN 0.205 nan 8.290 nan 0.000 0.447 335 L N 1.554 122.786 121.223 0.014 0.000 2.513 335 L HA 0.012 4.352 4.340 0.000 0.000 0.272 335 L C 0.541 177.404 176.870 -0.011 0.000 1.187 335 L CA 0.488 55.331 54.840 0.005 0.000 0.895 335 L CB -0.040 42.056 42.059 0.062 0.000 1.147 335 L HN 0.159 nan 8.230 nan 0.000 0.483 336 K N 1.816 122.165 120.400 -0.085 0.000 2.316 336 K HA 0.228 4.548 4.320 0.000 0.000 0.234 336 K C 0.880 177.259 176.600 -0.368 0.000 1.054 336 K CA -0.853 55.344 56.287 -0.150 0.000 0.879 336 K CB 0.912 33.327 32.500 -0.141 0.000 1.252 336 K HN 0.559 nan 8.250 nan 0.000 0.471 337 N N 1.011 119.367 118.700 -0.572 0.000 2.519 337 N HA -0.173 4.567 4.740 0.000 0.000 0.186 337 N C 0.450 175.308 175.510 -1.086 0.000 1.062 337 N CA 1.309 53.523 53.050 -1.395 0.000 0.910 337 N CB -0.261 37.667 38.487 -0.932 0.000 0.958 337 N HN 0.589 nan 8.380 nan 0.000 0.445 338 D N -0.344 119.735 120.400 -0.534 0.000 2.338 338 D HA -0.015 4.625 4.640 0.000 0.000 0.239 338 D C 0.842 176.936 176.300 -0.343 0.000 1.095 338 D CA -0.219 53.571 54.000 -0.351 0.000 0.888 338 D CB -0.801 39.871 40.800 -0.212 0.000 0.899 338 D HN 0.267 nan 8.370 nan 0.000 0.525 339 C N -0.589 118.454 119.300 -0.429 0.000 2.611 339 C HA 0.140 4.600 4.460 0.000 0.000 0.282 339 C C 2.054 176.711 174.990 -0.556 0.000 1.321 339 C CA -0.435 58.325 59.018 -0.429 0.000 1.747 339 C CB -0.937 26.578 27.740 -0.375 0.000 2.124 339 C HN 0.209 nan 8.230 nan 0.000 0.531 340 F N 2.900 122.471 119.950 -0.631 0.000 2.184 340 F HA -0.231 4.296 4.527 0.000 0.000 0.301 340 F C 2.559 177.547 175.800 -1.354 0.000 1.076 340 F CA 1.557 59.072 58.000 -0.808 0.000 1.295 340 F CB -1.618 37.075 39.000 -0.512 0.000 1.026 340 F HN 0.509 nan 8.300 nan 0.000 0.494 341 Q N -0.193 119.218 119.800 -0.649 0.000 2.508 341 Q HA -0.181 4.159 4.340 0.000 0.000 0.214 341 Q C 1.421 177.266 176.000 -0.259 0.000 0.979 341 Q CA 1.484 57.050 55.803 -0.396 0.000 0.911 341 Q CB -0.321 28.351 28.738 -0.110 0.000 0.969 341 Q HN 0.312 nan 8.270 nan 0.000 0.504 342 E N 0.258 120.225 120.200 -0.388 0.000 2.251 342 E HA 0.127 4.478 4.350 0.000 0.000 0.194 342 E C 1.097 177.645 176.600 -0.086 0.000 0.964 342 E CA 0.346 56.603 56.400 -0.238 0.000 0.868 342 E CB 0.015 29.523 29.700 -0.320 0.000 0.828 342 E HN 0.449 nan 8.360 nan 0.000 0.481 343 F N -0.596 119.277 119.950 -0.128 0.000 2.293 343 F HA -0.060 4.467 4.527 0.000 0.000 0.300 343 F C 1.539 177.402 175.800 0.106 0.000 1.086 343 F CA 0.311 58.284 58.000 -0.046 0.000 1.375 343 F CB -0.098 38.835 39.000 -0.112 0.000 1.045 343 F HN 0.053 nan 8.300 nan 0.000 0.516 344 F N 0.231 120.290 119.950 0.181 0.000 2.293 344 F HA -0.193 4.334 4.527 0.000 0.000 0.300 344 F C 2.084 177.912 175.800 0.046 0.000 1.086 344 F CA 0.411 58.464 58.000 0.087 0.000 1.375 344 F CB -0.429 38.611 39.000 0.066 0.000 1.045 344 F HN 0.008 nan 8.300 nan 0.000 0.516 345 Q N 0.603 120.540 119.800 0.228 0.000 2.482 345 Q HA 0.061 4.401 4.340 0.000 0.000 0.209 345 Q C -0.043 176.018 176.000 0.101 0.000 0.961 345 Q CA 0.296 56.176 55.803 0.128 0.000 0.945 345 Q CB 0.120 28.911 28.738 0.089 0.000 1.012 345 Q HN 0.425 nan 8.270 nan 0.000 0.515 346 L N 1.517 122.816 121.223 0.127 0.000 2.262 346 L HA 0.255 4.595 4.340 0.000 0.000 0.288 346 L C 0.526 177.394 176.870 -0.003 0.000 1.035 346 L CA -0.463 54.436 54.840 0.098 0.000 0.820 346 L CB 0.906 43.052 42.059 0.145 0.000 1.204 346 L HN 0.071 nan 8.230 nan 0.000 0.424 347 N N 1.953 120.554 118.700 -0.166 0.000 2.322 347 N HA 0.028 4.768 4.740 0.000 0.000 0.194 347 N C 0.251 175.371 175.510 -0.650 0.000 1.126 347 N CA 0.570 53.362 53.050 -0.429 0.000 0.845 347 N CB 0.511 38.658 38.487 -0.567 0.000 0.976 347 N HN 0.606 nan 8.380 nan 0.000 0.475 348 Y N -0.388 119.924 120.300 0.019 0.000 2.563 348 Y HA 0.271 4.821 4.550 0.000 0.000 0.250 348 Y C 0.295 176.185 175.900 -0.017 0.000 1.126 348 Y CA -0.851 57.252 58.100 0.004 0.000 1.231 348 Y CB 0.490 38.963 38.460 0.022 0.000 1.288 348 Y HN -0.097 nan 8.280 nan 0.000 0.537 349 L N 3.159 124.426 121.223 0.072 0.000 2.500 349 L HA 0.068 4.408 4.340 0.000 0.000 0.272 349 L C 0.836 177.644 176.870 -0.104 0.000 1.149 349 L CA 0.901 55.740 54.840 -0.003 0.000 0.897 349 L CB 0.521 42.574 42.059 -0.010 0.000 1.178 349 L HN 0.468 nan 8.230 nan 0.000 0.473 350 Q N 2.403 122.065 119.800 -0.229 0.000 2.140 350 Q HA 0.276 4.616 4.340 0.000 0.000 0.227 350 Q C -0.764 174.784 176.000 -0.752 0.000 0.798 350 Q CA -0.183 55.359 55.803 -0.435 0.000 0.987 350 Q CB 0.435 28.893 28.738 -0.466 0.000 1.161 350 Q HN 0.762 nan 8.270 nan 0.000 0.480 351 H N 0.531 119.465 119.070 -0.228 0.000 3.018 351 H HA 0.563 5.119 4.556 0.000 0.000 0.334 351 H C -1.995 173.216 175.328 -0.194 0.000 0.983 351 H CA -0.709 55.190 56.048 -0.248 0.000 1.363 351 H CB 2.121 31.609 29.762 -0.456 0.000 1.668 351 H HN 0.067 nan 8.280 nan 0.000 0.513 352 L N 2.036 123.205 121.223 -0.090 0.000 2.401 352 L HA 0.680 5.020 4.340 0.000 0.000 0.266 352 L C -0.872 175.925 176.870 -0.121 0.000 0.991 352 L CA -0.213 54.518 54.840 -0.182 0.000 0.818 352 L CB 2.280 44.122 42.059 -0.362 0.000 1.321 352 L HN 0.524 nan 8.230 nan 0.000 0.413 353 S N 4.767 120.408 115.700 -0.097 0.000 2.561 353 S HA 0.657 5.127 4.470 0.000 0.000 0.303 353 S C -0.019 174.562 174.600 -0.032 0.000 1.110 353 S CA -0.373 57.807 58.200 -0.033 0.000 1.034 353 S CB 1.155 64.374 63.200 0.032 0.000 1.010 353 S HN 0.639 nan 8.310 nan 0.000 0.482 354 L N 1.685 122.900 121.223 -0.013 0.000 3.333 354 L HA 0.271 4.611 4.340 0.000 0.000 0.299 354 L C 0.255 177.135 176.870 0.016 0.000 1.256 354 L CA -0.129 54.722 54.840 0.019 0.000 1.037 354 L CB 0.748 42.835 42.059 0.047 0.000 1.423 354 L HN 0.464 nan 8.230 nan 0.000 0.605 355 S N 0.854 116.579 115.700 0.041 0.000 2.573 355 S HA 0.048 4.518 4.470 0.000 0.000 0.297 355 S C 0.971 175.545 174.600 -0.044 0.000 1.280 355 S CA 0.257 58.498 58.200 0.068 0.000 1.061 355 S CB 0.225 63.523 63.200 0.162 0.000 0.812 355 S HN 0.452 nan 8.310 nan 0.000 0.500 356 R N -0.318 120.105 120.500 -0.129 0.000 3.770 356 R HA -0.180 4.160 4.340 0.000 0.000 0.305 356 R C -0.745 175.130 176.300 -0.708 0.000 1.184 356 R CA 0.578 56.369 56.100 -0.514 0.000 0.823 356 R CB -2.448 27.660 30.300 -0.320 0.000 1.285 356 R HN 0.594 nan 8.270 nan 0.000 0.499 357 C N 1.191 120.290 119.300 -0.335 0.000 2.183 357 C HA 0.197 4.657 4.460 0.000 0.000 0.409 357 C C 1.598 176.528 174.990 -0.100 0.000 1.022 357 C CA -0.616 58.293 59.018 -0.181 0.000 1.367 357 C CB -1.298 26.436 27.740 -0.011 0.000 1.650 357 C HN 0.413 nan 8.230 nan 0.000 0.499 358 Y N -0.164 120.173 120.300 0.061 0.000 2.465 358 Y HA -0.168 4.383 4.550 0.000 0.000 0.289 358 Y C 1.654 177.578 175.900 0.039 0.000 1.150 358 Y CA 0.747 58.878 58.100 0.050 0.000 1.293 358 Y CB -0.090 38.396 38.460 0.044 0.000 0.977 358 Y HN 0.570 nan 8.280 nan 0.000 0.556 359 D N -0.001 120.491 120.400 0.153 0.000 2.339 359 D HA 0.125 4.765 4.640 0.000 0.000 0.217 359 D C -0.124 176.208 176.300 0.053 0.000 1.050 359 D CA 0.337 54.389 54.000 0.088 0.000 0.856 359 D CB 0.075 40.907 40.800 0.054 0.000 0.922 359 D HN 0.234 nan 8.370 nan 0.000 0.518 360 I N 1.944 122.563 120.570 0.081 0.000 2.281 360 I HA 0.145 4.316 4.170 0.000 0.000 0.293 360 I C 0.176 176.353 176.117 0.099 0.000 1.085 360 I CA -0.510 60.842 61.300 0.087 0.000 1.257 360 I CB 0.648 38.756 38.000 0.179 0.000 1.430 360 I HN -0.195 nan 8.210 nan 0.000 0.489 361 I N 9.004 129.610 120.570 0.060 0.000 2.741 361 I HA -0.047 4.123 4.170 0.000 0.000 0.288 361 I C -1.133 175.040 176.117 0.093 0.000 1.192 361 I CA -0.968 60.370 61.300 0.065 0.000 1.426 361 I CB 0.293 38.313 38.000 0.034 0.000 1.367 361 I HN 0.369 nan 8.210 nan 0.000 0.563 362 P HA -0.217 nan 4.420 nan 0.000 0.217 362 P C 1.005 178.354 177.300 0.081 0.000 1.151 362 P CA 1.338 64.486 63.100 0.080 0.000 0.849 362 P CB 0.238 31.974 31.700 0.060 0.000 0.787 363 E N -1.136 119.108 120.200 0.073 0.000 2.047 363 E HA -0.143 4.207 4.350 0.000 0.000 0.191 363 E C 2.066 178.731 176.600 0.109 0.000 0.987 363 E CA 1.876 58.319 56.400 0.072 0.000 0.799 363 E CB -1.708 28.024 29.700 0.053 0.000 0.752 363 E HN 0.367 nan 8.360 nan 0.000 0.449 364 T N -0.385 114.249 114.554 0.133 0.000 2.869 364 T HA -0.171 4.179 4.350 0.000 0.000 0.270 364 T C 1.828 176.755 174.700 0.379 0.000 1.082 364 T CA 0.878 63.105 62.100 0.211 0.000 1.123 364 T CB -0.478 68.465 68.868 0.125 0.000 0.856 364 T HN 0.088 nan 8.240 nan 0.000 0.499 365 L N -0.293 121.103 121.223 0.288 0.000 2.351 365 L HA -0.026 4.314 4.340 0.000 0.000 0.220 365 L C 2.495 179.425 176.870 0.100 0.000 1.127 365 L CA 0.513 55.462 54.840 0.181 0.000 0.786 365 L CB -0.655 41.452 42.059 0.079 0.000 0.914 365 L HN 0.279 nan 8.230 nan 0.000 0.443 366 L N 0.051 121.347 121.223 0.122 0.000 2.083 366 L HA -0.198 4.142 4.340 0.000 0.000 0.209 366 L C 2.308 179.250 176.870 0.120 0.000 1.083 366 L CA 1.696 56.588 54.840 0.088 0.000 0.752 366 L CB -0.448 41.659 42.059 0.079 0.000 0.899 366 L HN 0.236 nan 8.230 nan 0.000 0.433 367 E N -0.543 119.785 120.200 0.213 0.000 2.209 367 E HA -0.221 4.129 4.350 0.000 0.000 0.196 367 E C 1.988 178.764 176.600 0.292 0.000 0.993 367 E CA 0.964 57.545 56.400 0.301 0.000 0.819 367 E CB -0.297 29.720 29.700 0.528 0.000 0.745 367 E HN 0.514 nan 8.360 nan 0.000 0.477 368 L N 0.330 121.627 121.223 0.123 0.000 2.633 368 L HA -0.038 4.302 4.340 0.000 0.000 0.235 368 L C 2.017 178.944 176.870 0.094 0.000 1.163 368 L CA 0.279 55.154 54.840 0.058 0.000 0.859 368 L CB -0.302 41.644 42.059 -0.190 0.000 0.973 368 L HN 0.183 nan 8.230 nan 0.000 0.451 369 G N -1.004 107.851 108.800 0.092 0.000 2.985 369 G HA2 -0.087 3.873 3.960 0.000 0.000 0.209 369 G HA3 -0.087 3.873 3.960 0.000 0.000 0.209 369 G C 1.344 176.234 174.900 -0.017 0.000 1.165 369 G CA -0.132 45.032 45.100 0.107 0.000 0.776 369 G HN 0.228 nan 8.290 nan 0.000 0.541 370 E N 0.565 120.703 120.200 -0.104 0.000 2.152 370 E HA 0.010 4.360 4.350 0.000 0.000 0.192 370 E C 1.032 177.450 176.600 -0.304 0.000 0.983 370 E CA 0.125 56.307 56.400 -0.363 0.000 0.818 370 E CB 0.080 29.182 29.700 -0.996 0.000 0.758 370 E HN 0.435 nan 8.360 nan 0.000 0.467 371 I N 3.417 123.925 120.570 -0.104 0.000 2.483 371 I HA -0.015 4.155 4.170 0.000 0.000 0.291 371 I C -1.489 174.579 176.117 -0.082 0.000 1.112 371 I CA -1.185 60.106 61.300 -0.015 0.000 1.350 371 I CB 0.509 38.576 38.000 0.112 0.000 1.419 371 I HN -0.153 nan 8.210 nan 0.000 0.523 372 P HA -0.150 nan 4.420 nan 0.000 0.216 372 P C 1.559 178.771 177.300 -0.147 0.000 1.153 372 P CA 1.276 64.276 63.100 -0.167 0.000 0.848 372 P CB 0.045 31.655 31.700 -0.150 0.000 0.787 373 T N -3.157 111.331 114.554 -0.111 0.000 3.035 373 T HA -0.016 4.334 4.350 0.000 0.000 0.268 373 T C 0.771 175.411 174.700 -0.100 0.000 1.109 373 T CA -0.026 62.017 62.100 -0.094 0.000 1.119 373 T CB -0.944 67.874 68.868 -0.083 0.000 0.900 373 T HN -0.137 nan 8.240 nan 0.000 0.503 374 L N 2.006 123.182 121.223 -0.079 0.000 2.584 374 L HA 0.190 4.530 4.340 0.000 0.000 0.272 374 L C 1.050 177.897 176.870 -0.038 0.000 1.195 374 L CA 0.377 55.167 54.840 -0.082 0.000 0.920 374 L CB 0.404 42.448 42.059 -0.025 0.000 1.173 374 L HN -0.036 nan 8.230 nan 0.000 0.489 375 K N 2.033 122.338 120.400 -0.160 0.000 2.399 375 K HA 0.241 4.561 4.320 0.000 0.000 0.196 375 K C 0.193 176.756 176.600 -0.063 0.000 1.117 375 K CA 0.775 57.002 56.287 -0.101 0.000 0.965 375 K CB 0.405 32.800 32.500 -0.176 0.000 0.983 375 K HN 0.771 nan 8.250 nan 0.000 0.531 376 T N -0.831 113.676 114.554 -0.078 0.000 2.916 376 T HA 0.616 4.966 4.350 0.000 0.000 0.305 376 T C -1.236 173.432 174.700 -0.053 0.000 1.119 376 T CA -0.908 61.187 62.100 -0.007 0.000 1.008 376 T CB 1.850 70.808 68.868 0.149 0.000 1.129 376 T HN -0.074 nan 8.240 nan 0.000 0.480 377 L N 1.718 122.887 121.223 -0.089 0.000 2.436 377 L HA 0.633 4.973 4.340 0.000 0.000 0.268 377 L C -1.466 175.316 176.870 -0.147 0.000 0.974 377 L CA -0.454 54.311 54.840 -0.124 0.000 0.826 377 L CB 2.199 44.165 42.059 -0.155 0.000 1.291 377 L HN 0.717 nan 8.230 nan 0.000 0.406 378 Q N 5.287 125.017 119.800 -0.117 0.000 2.357 378 Q HA 0.568 4.908 4.340 0.000 0.000 0.266 378 Q C -0.814 175.128 176.000 -0.097 0.000 1.021 378 Q CA -0.382 55.346 55.803 -0.125 0.000 0.784 378 Q CB 2.300 31.082 28.738 0.073 0.000 1.243 378 Q HN 0.563 nan 8.270 nan 0.000 0.465 379 V N -0.370 119.408 119.914 -0.227 0.000 2.546 379 V HA 0.480 4.600 4.120 0.000 0.000 0.260 379 V C -0.449 175.584 176.094 -0.102 0.000 0.933 379 V CA -0.745 61.492 62.300 -0.104 0.000 0.994 379 V CB -0.567 31.197 31.823 -0.098 0.000 1.160 379 V HN 0.373 nan 8.190 nan 0.000 0.523 380 F N 1.684 121.598 119.950 -0.059 0.000 2.382 380 F HA 0.732 5.259 4.527 0.000 0.000 0.331 380 F C 1.676 177.480 175.800 0.007 0.000 1.121 380 F CA 1.037 59.014 58.000 -0.039 0.000 1.183 380 F CB 1.332 40.292 39.000 -0.066 0.000 1.207 380 F HN 0.625 nan 8.300 nan 0.000 0.555 381 G N 1.578 110.541 108.800 0.272 0.000 2.184 381 G HA2 -0.323 3.637 3.960 0.000 0.000 0.264 381 G HA3 -0.323 3.637 3.960 0.000 0.000 0.264 381 G C 0.558 175.610 174.900 0.254 0.000 0.975 381 G CA 0.669 45.914 45.100 0.241 0.000 0.642 381 G HN 0.919 nan 8.290 nan 0.000 0.536 382 I N -3.260 117.414 120.570 0.174 0.000 4.442 382 I HA 0.575 4.745 4.170 0.000 0.000 0.331 382 I C -0.149 176.030 176.117 0.103 0.000 1.364 382 I CA -0.407 60.996 61.300 0.172 0.000 1.207 382 I CB 0.994 39.086 38.000 0.153 0.000 1.298 382 I HN -0.069 nan 8.210 nan 0.000 0.463 383 V N 3.713 123.666 119.914 0.066 0.000 2.350 383 V HA 0.483 4.603 4.120 0.000 0.000 0.285 383 V C -2.248 173.863 176.094 0.028 0.000 1.014 383 V CA -1.418 60.900 62.300 0.030 0.000 0.831 383 V CB 0.958 32.770 31.823 -0.019 0.000 1.000 383 V HN 0.073 nan 8.190 nan 0.000 0.433 384 P HA 0.064 nan 4.420 nan 0.000 0.265 384 P C 0.719 178.028 177.300 0.015 0.000 1.187 384 P CA 0.026 63.143 63.100 0.029 0.000 0.766 384 P CB 0.614 32.330 31.700 0.026 0.000 0.820 385 D N 2.397 122.808 120.400 0.019 0.000 2.172 385 D HA -0.164 4.476 4.640 0.000 0.000 0.196 385 D C 2.006 178.307 176.300 0.001 0.000 0.999 385 D CA 2.067 56.073 54.000 0.010 0.000 0.856 385 D CB -0.384 40.427 40.800 0.018 0.000 0.934 385 D HN 0.570 nan 8.370 nan 0.000 0.453 386 G N 0.358 109.161 108.800 0.006 0.000 2.464 386 G HA2 -0.241 3.719 3.960 0.000 0.000 0.214 386 G HA3 -0.241 3.719 3.960 0.000 0.000 0.214 386 G C 1.664 176.563 174.900 -0.001 0.000 1.218 386 G CA 1.983 47.085 45.100 0.003 0.000 0.794 386 G HN 0.391 nan 8.290 nan 0.000 0.542 387 T N -0.299 114.257 114.554 0.003 0.000 2.946 387 T HA -0.088 4.262 4.350 0.000 0.000 0.271 387 T C 2.275 176.968 174.700 -0.011 0.000 1.104 387 T CA 1.399 63.500 62.100 0.001 0.000 1.114 387 T CB -0.171 68.703 68.868 0.011 0.000 0.867 387 T HN 0.098 nan 8.240 nan 0.000 0.513 388 L N 0.488 121.700 121.223 -0.020 0.000 2.072 388 L HA 0.155 4.495 4.340 0.000 0.000 0.205 388 L C 2.527 179.368 176.870 -0.048 0.000 1.079 388 L CA 1.690 56.504 54.840 -0.044 0.000 0.752 388 L CB -0.814 41.212 42.059 -0.056 0.000 0.906 388 L HN 0.122 nan 8.230 nan 0.000 0.436 389 Q N -0.814 118.967 119.800 -0.033 0.000 2.297 389 Q HA 0.022 4.362 4.340 0.000 0.000 0.204 389 Q C 2.072 178.055 176.000 -0.028 0.000 0.962 389 Q CA 1.201 56.985 55.803 -0.031 0.000 0.879 389 Q CB -0.169 28.558 28.738 -0.019 0.000 0.947 389 Q HN 0.532 nan 8.270 nan 0.000 0.462 390 L N -0.919 120.292 121.223 -0.021 0.000 2.179 390 L HA -0.084 4.256 4.340 0.000 0.000 0.208 390 L C 1.837 178.693 176.870 -0.023 0.000 1.096 390 L CA 0.308 55.139 54.840 -0.016 0.000 0.779 390 L CB -0.314 41.742 42.059 -0.006 0.000 0.922 390 L HN 0.251 nan 8.230 nan 0.000 0.443 391 L N 0.227 121.431 121.223 -0.031 0.000 2.093 391 L HA -0.165 4.175 4.340 0.000 0.000 0.208 391 L C 2.422 179.251 176.870 -0.068 0.000 1.085 391 L CA 1.777 56.592 54.840 -0.042 0.000 0.755 391 L CB -0.436 41.594 42.059 -0.048 0.000 0.904 391 L HN 0.090 nan 8.230 nan 0.000 0.435 392 K N -0.836 119.520 120.400 -0.072 0.000 2.217 392 K HA -0.101 4.219 4.320 0.000 0.000 0.202 392 K C 1.857 178.416 176.600 -0.069 0.000 1.051 392 K CA 0.925 57.160 56.287 -0.087 0.000 0.952 392 K CB -0.034 32.421 32.500 -0.076 0.000 0.736 392 K HN 0.326 nan 8.250 nan 0.000 0.453 393 E N 1.035 121.208 120.200 -0.045 0.000 2.028 393 E HA -0.164 4.186 4.350 0.000 0.000 0.191 393 E C 2.156 178.741 176.600 -0.026 0.000 0.988 393 E CA 1.331 57.714 56.400 -0.029 0.000 0.799 393 E CB -0.378 29.311 29.700 -0.017 0.000 0.755 393 E HN 0.280 nan 8.360 nan 0.000 0.447 394 A N 1.322 124.127 122.820 -0.024 0.000 1.902 394 A HA -0.091 4.229 4.320 0.000 0.000 0.217 394 A C 1.680 179.257 177.584 -0.013 0.000 1.181 394 A CA 0.936 52.967 52.037 -0.010 0.000 0.623 394 A CB -0.381 18.617 19.000 -0.002 0.000 0.818 394 A HN 0.167 nan 8.150 nan 0.000 0.443 395 L N 0.637 121.813 121.223 -0.080 0.000 2.603 395 L HA 0.230 4.570 4.340 0.000 0.000 0.242 395 L C -1.672 175.022 176.870 -0.294 0.000 1.169 395 L CA -1.359 53.355 54.840 -0.210 0.000 1.029 395 L CB 1.054 42.923 42.059 -0.317 0.000 1.361 395 L HN 0.214 nan 8.230 nan 0.000 0.439 396 P HA -0.185 nan 4.420 nan 0.000 0.222 396 P C 1.048 178.300 177.300 -0.080 0.000 1.147 396 P CA 1.392 64.446 63.100 -0.078 0.000 0.790 396 P CB 0.031 31.727 31.700 -0.005 0.000 0.780 397 H N -1.664 117.387 119.070 -0.032 0.000 2.495 397 H HA 0.165 4.721 4.556 0.000 0.000 0.287 397 H C 1.186 176.489 175.328 -0.041 0.000 1.033 397 H CA -0.022 56.005 56.048 -0.035 0.000 1.307 397 H CB -1.111 28.626 29.762 -0.040 0.000 1.401 397 H HN 0.068 nan 8.280 nan 0.000 0.555 398 L N 0.371 121.277 121.223 -0.530 0.000 2.454 398 L HA 0.286 4.626 4.340 0.000 0.000 0.256 398 L C -0.161 176.608 176.870 -0.170 0.000 1.136 398 L CA -0.846 53.806 54.840 -0.313 0.000 0.804 398 L CB 1.067 42.890 42.059 -0.392 0.000 1.181 398 L HN 0.202 nan 8.230 nan 0.000 0.469 399 Q N 1.486 121.216 119.800 -0.116 0.000 2.401 399 Q HA 0.503 4.843 4.340 0.000 0.000 0.260 399 Q C -1.227 174.707 176.000 -0.111 0.000 1.034 399 Q CA 0.022 55.777 55.803 -0.079 0.000 0.737 399 Q CB 1.114 29.838 28.738 -0.022 0.000 1.227 399 Q HN 0.350 nan 8.270 nan 0.000 0.488 400 I N 2.701 123.184 120.570 -0.144 0.000 2.392 400 I HA 0.316 4.486 4.170 0.000 0.000 0.295 400 I C 0.109 176.055 176.117 -0.285 0.000 0.985 400 I CA -0.958 60.221 61.300 -0.203 0.000 1.221 400 I CB 1.367 39.248 38.000 -0.198 0.000 1.366 400 I HN 0.636 nan 8.210 nan 0.000 0.467 401 N N 3.113 121.525 118.700 -0.480 0.000 2.702 401 N HA -0.205 4.535 4.740 0.000 0.000 0.255 401 N C 0.954 176.241 175.510 -0.371 0.000 0.983 401 N CA 1.088 53.571 53.050 -0.946 0.000 0.768 401 N CB -1.092 36.556 38.487 -1.398 0.000 0.918 401 N HN 0.949 nan 8.380 nan 0.000 0.540 402 C N -2.511 116.705 119.300 -0.140 0.000 2.533 402 C HA 0.310 4.770 4.460 0.000 0.000 0.272 402 C C 1.177 176.225 174.990 0.095 0.000 1.371 402 C CA 0.321 59.339 59.018 -0.000 0.000 1.758 402 C CB -0.597 27.142 27.740 -0.003 0.000 1.972 402 C HN 0.553 nan 8.230 nan 0.000 0.522 403 S N -0.985 114.789 115.700 0.122 0.000 2.538 403 S HA 0.545 5.015 4.470 0.000 0.000 0.288 403 S C -0.491 174.126 174.600 0.029 0.000 1.108 403 S CA -0.367 57.914 58.200 0.134 0.000 0.971 403 S CB 0.766 64.037 63.200 0.119 0.000 1.041 403 S HN 0.478 nan 8.310 nan 0.000 0.483 404 H N 1.149 120.162 119.070 -0.094 0.000 2.547 404 H HA 0.418 4.974 4.556 0.000 0.000 0.272 404 H C -0.622 174.244 175.328 -0.771 0.000 0.971 404 H CA 0.621 56.300 56.048 -0.616 0.000 1.245 404 H CB 0.177 29.353 29.762 -0.977 0.000 1.440 404 H HN 0.563 nan 8.280 nan 0.000 0.540 405 F N -0.468 119.522 119.950 0.067 0.000 2.492 405 F HA 0.320 4.847 4.527 0.000 0.000 0.327 405 F C 0.775 176.595 175.800 0.035 0.000 1.079 405 F CA -1.168 56.849 58.000 0.027 0.000 0.967 405 F CB 1.384 40.385 39.000 0.002 0.000 1.169 405 F HN -0.241 nan 8.300 nan 0.000 0.472 406 T N -0.244 114.433 114.554 0.204 0.000 2.898 406 T HA 0.287 4.637 4.350 0.000 0.000 0.301 406 T C 0.940 175.714 174.700 0.124 0.000 1.049 406 T CA 0.327 62.515 62.100 0.145 0.000 1.095 406 T CB 0.641 69.590 68.868 0.136 0.000 0.976 406 T HN 0.878 nan 8.240 nan 0.000 0.539 407 T N 1.155 115.759 114.554 0.083 0.000 2.975 407 T HA 0.324 4.674 4.350 0.000 0.000 0.257 407 T C 0.970 175.687 174.700 0.028 0.000 1.003 407 T CA -0.297 61.827 62.100 0.040 0.000 0.932 407 T CB -0.258 68.620 68.868 0.017 0.000 1.087 407 T HN 0.603 nan 8.240 nan 0.000 0.512 408 I N 2.924 123.514 120.570 0.034 0.000 2.978 408 I HA 0.148 4.318 4.170 0.000 0.000 0.293 408 I C 1.258 177.435 176.117 0.099 0.000 1.218 408 I CA 0.805 62.124 61.300 0.032 0.000 1.393 408 I CB -0.334 37.706 38.000 0.065 0.000 1.394 408 I HN 0.563 nan 8.210 nan 0.000 0.541 409 A N 4.814 127.723 122.820 0.147 0.000 2.822 409 A HA -0.195 4.125 4.320 0.000 0.000 0.287 409 A C 0.386 178.146 177.584 0.293 0.000 1.479 409 A CA 0.588 52.799 52.037 0.290 0.000 0.779 409 A CB -1.308 17.827 19.000 0.226 0.000 1.022 409 A HN 0.668 nan 8.150 nan 0.000 0.532 410 R N -1.202 119.381 120.500 0.138 0.000 2.207 410 R HA 0.394 4.734 4.340 0.000 0.000 0.334 410 R C -1.723 174.261 176.300 -0.526 0.000 1.013 410 R CA -2.159 53.878 56.100 -0.105 0.000 0.858 410 R CB 0.476 30.721 30.300 -0.092 0.000 1.094 410 R HN 0.231 nan 8.270 nan 0.000 0.457 411 P HA -0.136 nan 4.420 nan 0.000 0.216 411 P C 0.172 176.933 177.300 -0.898 0.000 1.153 411 P CA 1.621 63.741 63.100 -1.634 0.000 0.858 411 P CB 0.338 31.394 31.700 -1.073 0.000 0.789 412 T N -3.454 110.792 114.554 -0.513 0.000 2.909 412 T HA 0.659 5.009 4.350 0.000 0.000 0.299 412 T C -0.734 173.827 174.700 -0.232 0.000 1.073 412 T CA -0.815 61.090 62.100 -0.324 0.000 0.999 412 T CB 1.407 70.118 68.868 -0.261 0.000 1.098 412 T HN -0.204 nan 8.240 nan 0.000 0.477 413 I N 2.234 122.702 120.570 -0.170 0.000 2.448 413 I HA 0.680 4.850 4.170 0.000 0.000 0.281 413 I C 0.667 176.713 176.117 -0.117 0.000 1.027 413 I CA -0.297 60.926 61.300 -0.129 0.000 1.111 413 I CB 0.967 38.918 38.000 -0.081 0.000 1.236 413 I HN 1.310 nan 8.210 nan 0.000 0.452 414 G N 5.173 113.889 108.800 -0.141 0.000 2.343 414 G HA2 -0.057 3.903 3.960 0.000 0.000 0.465 414 G HA3 -0.057 3.903 3.960 0.000 0.000 0.465 414 G C -1.879 172.943 174.900 -0.130 0.000 1.282 414 G CA -0.973 44.053 45.100 -0.123 0.000 0.996 414 G HN 0.466 nan 8.290 nan 0.000 0.521 415 N N 0.500 119.137 118.700 -0.105 0.000 2.272 415 N HA 0.557 5.297 4.740 0.000 0.000 0.305 415 N C 0.630 176.094 175.510 -0.076 0.000 1.103 415 N CA -0.079 52.912 53.050 -0.098 0.000 0.791 415 N CB 2.123 40.554 38.487 -0.093 0.000 1.356 415 N HN 1.139 nan 8.380 nan 0.000 0.486 416 K N -0.112 120.245 120.400 -0.072 0.000 3.547 416 K HA -0.174 4.146 4.320 0.000 0.000 0.309 416 K C -0.479 176.085 176.600 -0.061 0.000 1.324 416 K CA 1.379 57.630 56.287 -0.059 0.000 0.988 416 K CB -0.351 32.119 32.500 -0.050 0.000 1.261 416 K HN 0.434 nan 8.250 nan 0.000 0.444 417 K N 1.058 121.415 120.400 -0.072 0.000 2.618 417 K HA 0.122 4.442 4.320 0.000 0.000 0.207 417 K C 0.214 176.762 176.600 -0.088 0.000 1.058 417 K CA 0.299 56.543 56.287 -0.072 0.000 1.086 417 K CB -0.243 32.215 32.500 -0.070 0.000 0.827 417 K HN 0.604 nan 8.250 nan 0.000 0.481 418 N N 0.355 119.001 118.700 -0.090 0.000 2.229 418 N HA -0.127 4.613 4.740 0.000 0.000 0.242 418 N C 0.198 175.650 175.510 -0.096 0.000 1.327 418 N CA -0.479 52.509 53.050 -0.104 0.000 0.896 418 N CB 0.247 38.677 38.487 -0.095 0.000 1.129 418 N HN 0.099 nan 8.380 nan 0.000 0.490 419 Q N -0.808 118.929 119.800 -0.104 0.000 2.411 419 Q HA -0.279 4.061 4.340 0.000 0.000 0.305 419 Q C -0.599 175.355 176.000 -0.076 0.000 1.273 419 Q CA 1.261 57.011 55.803 -0.088 0.000 0.895 419 Q CB -1.146 27.549 28.738 -0.071 0.000 1.198 419 Q HN 0.821 nan 8.270 nan 0.000 0.470 420 E N 0.438 120.582 120.200 -0.093 0.000 3.105 420 E HA 0.208 4.558 4.350 0.000 0.000 0.198 420 E C 0.181 176.729 176.600 -0.086 0.000 0.976 420 E CA -0.354 56.003 56.400 -0.072 0.000 1.219 420 E CB 0.222 29.880 29.700 -0.070 0.000 1.081 420 E HN 0.565 nan 8.360 nan 0.000 0.464 421 I N 2.237 122.746 120.570 -0.102 0.000 3.388 421 I HA -0.233 3.937 4.170 0.000 0.000 0.298 421 I C -0.305 175.859 176.117 0.079 0.000 1.238 421 I CA 0.827 62.052 61.300 -0.125 0.000 1.376 421 I CB -0.215 37.770 38.000 -0.026 0.000 1.470 421 I HN 0.574 nan 8.210 nan 0.000 0.547 422 W N 6.412 127.702 121.300 -0.017 0.000 5.963 422 W HA -0.246 4.414 4.660 0.000 0.000 0.400 422 W C 1.289 177.785 176.519 -0.039 0.000 1.530 422 W CA 0.891 58.231 57.345 -0.008 0.000 1.004 422 W CB -2.092 27.395 29.460 0.044 0.000 2.706 422 W HN 1.035 nan 8.180 nan 0.000 1.495 423 G N -1.307 107.549 108.800 0.094 0.000 2.284 423 G HA2 -0.348 3.612 3.960 0.000 0.000 0.247 423 G HA3 -0.348 3.612 3.960 0.000 0.000 0.247 423 G C 0.076 174.980 174.900 0.007 0.000 1.012 423 G CA 0.188 45.313 45.100 0.042 0.000 0.618 423 G HN 0.225 nan 8.290 nan 0.000 0.521 424 I N 2.008 122.581 120.570 0.006 0.000 2.517 424 I HA 0.272 4.442 4.170 0.000 0.000 0.285 424 I C 0.764 176.865 176.117 -0.027 0.000 1.106 424 I CA 0.197 61.481 61.300 -0.027 0.000 1.402 424 I CB 1.169 39.142 38.000 -0.046 0.000 1.399 424 I HN 0.074 nan 8.210 nan 0.000 0.535 425 K N 5.922 126.302 120.400 -0.032 0.000 2.184 425 K HA 0.281 4.601 4.320 0.000 0.000 0.259 425 K C -0.647 175.930 176.600 -0.038 0.000 1.119 425 K CA -0.471 55.794 56.287 -0.037 0.000 0.991 425 K CB 0.142 32.620 32.500 -0.036 0.000 1.522 425 K HN 0.584 nan 8.250 nan 0.000 0.405 426 C N 2.491 121.770 119.300 -0.035 0.000 2.419 426 C HA -0.030 4.430 4.460 0.000 0.000 0.398 426 C C 2.128 177.088 174.990 -0.051 0.000 1.498 426 C CA -0.180 58.819 59.018 -0.032 0.000 1.494 426 C CB -0.603 27.124 27.740 -0.022 0.000 2.485 426 C HN 0.830 nan 8.230 nan 0.000 0.608 427 R N 1.787 122.249 120.500 -0.064 0.000 2.153 427 R HA 0.098 4.438 4.340 0.000 0.000 0.218 427 R C 0.117 176.345 176.300 -0.120 0.000 1.072 427 R CA 0.977 57.025 56.100 -0.088 0.000 0.990 427 R CB 0.068 30.311 30.300 -0.095 0.000 0.889 427 R HN 0.716 nan 8.270 nan 0.000 0.452 428 L N 1.644 122.784 121.223 -0.138 0.000 2.287 428 L HA 0.292 4.632 4.340 0.000 0.000 0.287 428 L C 0.160 176.975 176.870 -0.092 0.000 1.022 428 L CA -0.444 54.292 54.840 -0.174 0.000 0.814 428 L CB 1.843 43.712 42.059 -0.317 0.000 1.217 428 L HN 0.111 nan 8.230 nan 0.000 0.420 429 T N -0.146 114.362 114.554 -0.077 0.000 2.647 429 T HA 0.556 4.906 4.350 0.000 0.000 0.295 429 T C -0.005 174.676 174.700 -0.032 0.000 1.126 429 T CA -0.705 61.370 62.100 -0.042 0.000 1.040 429 T CB 1.472 70.312 68.868 -0.046 0.000 1.472 429 T HN 0.393 nan 8.240 nan 0.000 0.500 430 L N 0.131 121.342 121.223 -0.019 0.000 3.086 430 L HA 0.296 4.636 4.340 0.000 0.000 0.274 430 L C 1.229 178.090 176.870 -0.015 0.000 1.184 430 L CA -0.476 54.358 54.840 -0.010 0.000 1.002 430 L CB 0.359 42.424 42.059 0.010 0.000 1.383 430 L HN 0.680 nan 8.230 nan 0.000 0.582 431 Q N 0.000 119.785 119.800 -0.025 0.000 2.315 431 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 431 Q CA 0.000 55.787 55.803 -0.026 0.000 1.022 431 Q CB 0.000 28.718 28.738 -0.034 0.000 1.108 431 Q HN 0.000 nan 8.270 nan 0.000 0.481