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_O 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 0.000 176.137 176.094 0.072 0.000 1.182 107 V CA 0.000 62.308 62.300 0.014 0.000 1.235 107 V CB 0.000 31.784 31.823 -0.065 0.000 1.184 108 S N 0.251 115.982 115.700 0.052 0.000 2.549 108 S HA 0.501 4.971 4.470 0.000 0.000 0.297 108 S C -0.458 174.225 174.600 0.138 0.000 1.115 108 S CA -0.407 57.884 58.200 0.152 0.000 1.059 108 S CB 1.541 64.806 63.200 0.108 0.000 1.046 108 S HN 0.768 nan 8.310 nan 0.000 0.506 109 W N 0.609 121.965 121.300 0.092 0.000 3.077 109 W HA 0.183 4.843 4.660 0.000 0.000 0.266 109 W C 1.543 178.160 176.519 0.164 0.000 1.300 109 W CA -0.384 57.041 57.345 0.133 0.000 1.586 109 W CB -0.159 29.421 29.460 0.199 0.000 1.103 109 W HN 0.640 nan 8.180 nan 0.000 0.652 110 D N -0.007 120.604 120.400 0.352 0.000 2.403 110 D HA -0.117 4.523 4.640 0.000 0.000 0.227 110 D C 1.759 178.167 176.300 0.180 0.000 0.995 110 D CA 1.328 55.502 54.000 0.289 0.000 0.928 110 D CB -0.080 40.835 40.800 0.193 0.000 0.887 110 D HN 0.121 nan 8.370 nan 0.000 0.529 111 S N -0.891 114.885 115.700 0.128 0.000 2.577 111 S HA 0.106 4.576 4.470 0.000 0.000 0.219 111 S C 0.568 175.191 174.600 0.037 0.000 0.962 111 S CA -0.701 57.533 58.200 0.056 0.000 0.921 111 S CB 0.103 63.309 63.200 0.010 0.000 0.789 111 S HN 0.103 nan 8.310 nan 0.000 0.497 112 L N 3.031 124.303 121.223 0.081 0.000 2.349 112 L HA 0.516 4.856 4.340 0.000 0.000 0.275 112 L C -2.623 174.263 176.870 0.027 0.000 1.115 112 L CA -1.984 52.887 54.840 0.052 0.000 0.820 112 L CB 0.115 42.255 42.059 0.136 0.000 1.135 112 L HN -0.056 nan 8.230 nan 0.000 0.445 113 P HA 0.013 nan 4.420 nan 0.000 0.266 113 P C -0.174 177.101 177.300 -0.042 0.000 1.193 113 P CA 0.107 63.197 63.100 -0.017 0.000 0.770 113 P CB 0.539 32.225 31.700 -0.022 0.000 0.836 114 D N 1.197 121.574 120.400 -0.039 0.000 2.149 114 D HA -0.175 4.465 4.640 0.000 0.000 0.198 114 D C 1.419 177.659 176.300 -0.100 0.000 0.990 114 D CA 1.460 55.420 54.000 -0.067 0.000 0.839 114 D CB -0.059 40.724 40.800 -0.030 0.000 0.948 114 D HN 0.437 nan 8.370 nan 0.000 0.460 115 E N -0.447 119.711 120.200 -0.069 0.000 2.204 115 E HA -0.047 4.303 4.350 0.000 0.000 0.194 115 E C 2.016 178.561 176.600 -0.093 0.000 0.989 115 E CA 0.419 56.777 56.400 -0.069 0.000 0.824 115 E CB -0.084 29.591 29.700 -0.042 0.000 0.756 115 E HN 0.357 nan 8.360 nan 0.000 0.477 116 L N -0.416 120.749 121.223 -0.096 0.000 2.209 116 L HA 0.032 4.372 4.340 0.000 0.000 0.207 116 L C 2.117 178.874 176.870 -0.189 0.000 1.094 116 L CA 0.336 55.118 54.840 -0.097 0.000 0.790 116 L CB -0.197 41.837 42.059 -0.042 0.000 0.932 116 L HN 0.134 nan 8.230 nan 0.000 0.447 117 L N -0.228 120.809 121.223 -0.309 0.000 2.046 117 L HA -0.216 4.124 4.340 0.000 0.000 0.208 117 L C 2.510 178.906 176.870 -0.791 0.000 1.077 117 L CA 1.199 55.638 54.840 -0.669 0.000 0.747 117 L CB -0.318 41.209 42.059 -0.886 0.000 0.896 117 L HN 0.278 nan 8.230 nan 0.000 0.432 118 L N -0.699 120.234 121.223 -0.484 0.000 2.079 118 L HA -0.177 4.163 4.340 0.000 0.000 0.210 118 L C 2.635 179.408 176.870 -0.162 0.000 1.081 118 L CA 1.388 56.057 54.840 -0.285 0.000 0.752 118 L CB -1.226 40.748 42.059 -0.142 0.000 0.896 118 L HN 0.344 nan 8.230 nan 0.000 0.433 119 G N 0.575 109.286 108.800 -0.149 0.000 2.459 119 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 119 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 119 G C 1.561 176.423 174.900 -0.062 0.000 1.183 119 G CA 0.818 45.869 45.100 -0.080 0.000 0.776 119 G HN 0.293 nan 8.290 nan 0.000 0.552 120 I N -0.157 120.353 120.570 -0.100 0.000 2.179 120 I HA -0.148 4.022 4.170 0.000 0.000 0.242 120 I C 2.593 178.765 176.117 0.091 0.000 1.088 120 I CA 1.059 62.337 61.300 -0.035 0.000 1.357 120 I CB -0.401 37.543 38.000 -0.092 0.000 1.051 120 I HN 0.150 nan 8.210 nan 0.000 0.409 121 F N 1.114 120.942 119.950 -0.203 0.000 2.216 121 F HA -0.228 4.299 4.527 0.000 0.000 0.300 121 F C 2.889 178.595 175.800 -0.158 0.000 1.085 121 F CA 0.948 58.830 58.000 -0.197 0.000 1.326 121 F CB -0.373 38.501 39.000 -0.210 0.000 1.027 121 F HN 0.218 nan 8.300 nan 0.000 0.497 122 S N -1.250 114.484 115.700 0.056 0.000 2.507 122 S HA -0.157 4.314 4.470 0.000 0.000 0.235 122 S C 1.432 176.007 174.600 -0.041 0.000 0.988 122 S CA 0.782 58.967 58.200 -0.024 0.000 0.944 122 S CB -1.060 62.120 63.200 -0.033 0.000 0.762 122 S HN 0.392 nan 8.310 nan 0.000 0.526 123 C N 1.191 120.479 119.300 -0.021 0.000 2.697 123 C HA 0.487 4.947 4.460 0.000 0.000 0.267 123 C C 0.730 175.691 174.990 -0.047 0.000 1.278 123 C CA -0.737 58.262 59.018 -0.031 0.000 1.708 123 C CB -1.459 26.271 27.740 -0.017 0.000 1.860 123 C HN 0.552 nan 8.230 nan 0.000 0.589 124 L N 1.297 122.481 121.223 -0.065 0.000 2.307 124 L HA 0.377 4.717 4.340 0.000 0.000 0.282 124 L C 0.614 177.408 176.870 -0.127 0.000 1.051 124 L CA -0.440 54.342 54.840 -0.097 0.000 0.804 124 L CB 0.540 42.517 42.059 -0.137 0.000 1.197 124 L HN 0.335 nan 8.230 nan 0.000 0.431 125 C N 1.337 120.571 119.300 -0.110 0.000 2.595 125 C HA 0.227 4.687 4.460 0.000 0.000 0.384 125 C C 1.873 176.777 174.990 -0.143 0.000 1.289 125 C CA -0.943 58.004 59.018 -0.118 0.000 2.372 125 C CB 0.584 28.275 27.740 -0.082 0.000 2.593 125 C HN 0.915 nan 8.230 nan 0.000 0.639 126 L N 3.018 124.143 121.223 -0.162 0.000 2.040 126 L HA -0.142 4.198 4.340 0.000 0.000 0.228 126 L C -0.052 176.764 176.870 -0.090 0.000 1.092 126 L CA 3.177 57.917 54.840 -0.167 0.000 0.805 126 L CB -1.647 40.345 42.059 -0.113 0.000 0.905 126 L HN 0.746 nan 8.230 nan 0.000 0.443 127 P HA -0.191 nan 4.420 nan 0.000 0.215 127 P C 1.316 178.589 177.300 -0.044 0.000 1.153 127 P CA 1.645 64.728 63.100 -0.028 0.000 0.853 127 P CB 0.007 31.695 31.700 -0.021 0.000 0.788 128 E N -0.205 119.953 120.200 -0.069 0.000 2.077 128 E HA -0.138 4.212 4.350 0.000 0.000 0.193 128 E C 2.001 178.521 176.600 -0.133 0.000 0.989 128 E CA 0.612 56.962 56.400 -0.084 0.000 0.800 128 E CB -1.254 28.393 29.700 -0.088 0.000 0.746 128 E HN 0.096 nan 8.360 nan 0.000 0.452 129 L N 0.016 121.136 121.223 -0.170 0.000 2.083 129 L HA -0.087 4.253 4.340 0.000 0.000 0.209 129 L C 1.803 178.591 176.870 -0.136 0.000 1.083 129 L CA 1.534 56.230 54.840 -0.239 0.000 0.752 129 L CB -0.240 41.665 42.059 -0.256 0.000 0.899 129 L HN 0.171 nan 8.230 nan 0.000 0.433 130 L N -0.753 120.447 121.223 -0.038 0.000 2.291 130 L HA -0.135 4.205 4.340 0.000 0.000 0.214 130 L C 2.530 179.408 176.870 0.013 0.000 1.120 130 L CA 0.869 55.724 54.840 0.025 0.000 0.799 130 L CB -0.608 41.490 42.059 0.065 0.000 0.925 130 L HN 0.340 nan 8.230 nan 0.000 0.446 131 K N 0.910 121.301 120.400 -0.014 0.000 1.991 131 K HA -0.149 4.171 4.320 0.000 0.000 0.207 131 K C 2.140 178.757 176.600 0.027 0.000 1.045 131 K CA 1.891 58.181 56.287 0.006 0.000 0.937 131 K CB -0.136 32.360 32.500 -0.007 0.000 0.720 131 K HN 0.218 nan 8.250 nan 0.000 0.438 132 V N 0.600 120.510 119.914 -0.007 0.000 2.380 132 V HA -0.239 3.881 4.120 0.000 0.000 0.251 132 V C 2.220 178.427 176.094 0.188 0.000 1.063 132 V CA 2.432 64.796 62.300 0.106 0.000 1.055 132 V CB -1.373 30.366 31.823 -0.140 0.000 0.657 132 V HN 0.483 nan 8.190 nan 0.000 0.455 133 S N 1.183 116.921 115.700 0.063 0.000 2.488 133 S HA -0.003 4.467 4.470 0.000 0.000 0.246 133 S C 1.653 176.438 174.600 0.308 0.000 0.992 133 S CA 1.278 59.573 58.200 0.158 0.000 0.963 133 S CB -0.892 62.316 63.200 0.013 0.000 0.754 133 S HN 1.057 nan 8.310 nan 0.000 0.519 134 G N -0.040 108.885 108.800 0.209 0.000 3.502 134 G HA2 0.425 4.385 3.960 0.000 0.000 0.267 134 G HA3 0.425 4.385 3.960 0.000 0.000 0.267 134 G C 0.812 175.761 174.900 0.082 0.000 1.090 134 G CA 0.147 45.348 45.100 0.168 0.000 0.795 134 G HN 0.397 nan 8.290 nan 0.000 0.535 135 V N 0.515 120.470 119.914 0.069 0.000 2.273 135 V HA 0.061 4.181 4.120 0.000 0.000 0.242 135 V C 1.551 177.558 176.094 -0.145 0.000 1.035 135 V CA 1.379 63.604 62.300 -0.125 0.000 1.013 135 V CB -0.516 31.063 31.823 -0.407 0.000 0.652 135 V HN 0.663 nan 8.190 nan 0.000 0.452 136 C N -2.061 117.190 119.300 -0.080 0.000 3.171 136 C HA 0.498 4.958 4.460 0.000 0.000 0.308 136 C C 1.255 176.320 174.990 0.125 0.000 1.334 136 C CA -1.168 57.828 59.018 -0.037 0.000 1.473 136 C CB 1.639 29.297 27.740 -0.138 0.000 1.866 136 C HN 0.358 nan 8.230 nan 0.000 0.465 137 K N 0.156 120.611 120.400 0.092 0.000 2.152 137 K HA -0.166 4.154 4.320 0.000 0.000 0.206 137 K C 2.316 179.067 176.600 0.251 0.000 1.048 137 K CA 1.743 58.106 56.287 0.127 0.000 0.933 137 K CB -0.140 32.391 32.500 0.052 0.000 0.721 137 K HN 0.697 nan 8.250 nan 0.000 0.447 138 R N 0.158 120.820 120.500 0.269 0.000 2.062 138 R HA -0.144 4.196 4.340 0.000 0.000 0.231 138 R C 1.819 178.407 176.300 0.480 0.000 1.136 138 R CA 1.460 57.759 56.100 0.332 0.000 0.948 138 R CB -0.174 30.323 30.300 0.329 0.000 0.845 138 R HN 0.208 nan 8.270 nan 0.000 0.430 139 W N 0.150 121.601 121.300 0.252 0.000 2.350 139 W HA -0.209 4.451 4.660 0.000 0.000 0.289 139 W C 2.098 178.835 176.519 0.362 0.000 1.215 139 W CA 1.005 58.587 57.345 0.394 0.000 1.236 139 W CB -0.991 28.706 29.460 0.395 0.000 1.130 139 W HN 0.260 nan 8.180 nan 0.000 0.541 140 Y N 1.058 121.587 120.300 0.381 0.000 2.163 140 Y HA -0.220 4.330 4.550 0.000 0.000 0.288 140 Y C 2.501 178.527 175.900 0.209 0.000 1.136 140 Y CA 2.183 60.425 58.100 0.237 0.000 1.147 140 Y CB -0.552 38.001 38.460 0.156 0.000 0.987 140 Y HN -0.183 nan 8.280 nan 0.000 0.509 141 R N 0.110 120.852 120.500 0.402 0.000 2.088 141 R HA -0.204 4.136 4.340 0.000 0.000 0.232 141 R C 2.306 178.704 176.300 0.163 0.000 1.136 141 R CA 2.218 58.468 56.100 0.251 0.000 0.926 141 R CB -0.963 29.474 30.300 0.227 0.000 0.837 141 R HN 0.375 nan 8.270 nan 0.000 0.429 142 L N 0.479 121.827 121.223 0.209 0.000 2.079 142 L HA -0.157 4.183 4.340 0.000 0.000 0.210 142 L C 2.602 179.654 176.870 0.303 0.000 1.081 142 L CA 1.127 56.080 54.840 0.188 0.000 0.752 142 L CB -0.645 41.453 42.059 0.065 0.000 0.896 142 L HN 0.303 nan 8.230 nan 0.000 0.433 143 A N -1.185 121.846 122.820 0.351 0.000 2.178 143 A HA -0.107 4.213 4.320 0.000 0.000 0.218 143 A C 2.156 179.920 177.584 0.300 0.000 1.157 143 A CA 1.628 53.809 52.037 0.240 0.000 0.689 143 A CB -0.264 18.741 19.000 0.009 0.000 0.787 143 A HN 0.382 nan 8.150 nan 0.000 0.465 144 S N -0.199 115.610 115.700 0.182 0.000 2.578 144 S HA 0.075 4.545 4.470 0.000 0.000 0.231 144 S C 0.212 174.898 174.600 0.143 0.000 0.994 144 S CA -0.604 57.655 58.200 0.100 0.000 0.956 144 S CB -0.064 63.017 63.200 -0.199 0.000 0.870 144 S HN 0.677 nan 8.310 nan 0.000 0.494 145 D N 2.369 122.901 120.400 0.219 0.000 2.506 145 D HA -0.048 4.592 4.640 0.000 0.000 0.234 145 D C 0.890 177.329 176.300 0.232 0.000 1.143 145 D CA 0.521 54.623 54.000 0.169 0.000 0.871 145 D CB 0.740 41.618 40.800 0.132 0.000 1.190 145 D HN 0.299 nan 8.370 nan 0.000 0.459 146 E N 1.265 121.551 120.200 0.144 0.000 2.118 146 E HA -0.210 4.140 4.350 0.000 0.000 0.195 146 E C 2.027 178.718 176.600 0.152 0.000 0.992 146 E CA 1.425 57.913 56.400 0.147 0.000 0.804 146 E CB -0.046 29.705 29.700 0.085 0.000 0.741 146 E HN 0.588 nan 8.360 nan 0.000 0.458 147 S N 1.210 116.973 115.700 0.106 0.000 2.400 147 S HA -0.150 4.320 4.470 0.000 0.000 0.232 147 S C 2.032 176.658 174.600 0.044 0.000 1.025 147 S CA 0.896 59.134 58.200 0.063 0.000 0.993 147 S CB -0.463 62.758 63.200 0.035 0.000 0.808 147 S HN 0.204 nan 8.310 nan 0.000 0.478 148 L N -1.826 119.435 121.223 0.064 0.000 2.313 148 L HA 0.165 4.505 4.340 0.000 0.000 0.214 148 L C 1.235 177.921 176.870 -0.307 0.000 1.119 148 L CA 0.526 55.297 54.840 -0.114 0.000 0.809 148 L CB -0.334 41.649 42.059 -0.127 0.000 0.933 148 L HN 0.398 nan 8.230 nan 0.000 0.449 149 W N -0.422 120.866 121.300 -0.020 0.000 2.862 149 W HA 0.225 4.885 4.660 0.000 0.000 0.426 149 W C 1.854 178.359 176.519 -0.024 0.000 0.950 149 W CA -0.504 56.821 57.345 -0.033 0.000 2.150 149 W CB -0.085 29.340 29.460 -0.057 0.000 1.161 149 W HN 0.043 nan 8.180 nan 0.000 0.696 150 Q N 0.200 120.070 119.800 0.118 0.000 2.079 150 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 150 Q C 0.919 176.972 176.000 0.088 0.000 0.974 150 Q CA 1.498 57.357 55.803 0.093 0.000 0.840 150 Q CB -0.080 28.690 28.738 0.053 0.000 0.898 150 Q HN 0.110 nan 8.270 nan 0.000 0.430 151 T N -1.042 113.547 114.554 0.058 0.000 2.864 151 T HA 0.548 4.898 4.350 0.000 0.000 0.299 151 T C -0.956 173.789 174.700 0.075 0.000 1.011 151 T CA -0.816 61.324 62.100 0.066 0.000 0.975 151 T CB 1.188 70.067 68.868 0.019 0.000 0.962 151 T HN -0.038 nan 8.240 nan 0.000 0.448 152 L N 2.722 124.046 121.223 0.168 0.000 2.322 152 L HA 0.703 5.044 4.340 0.000 0.000 0.281 152 L C -0.991 176.009 176.870 0.216 0.000 1.014 152 L CA -0.279 54.685 54.840 0.207 0.000 0.815 152 L CB 1.684 43.936 42.059 0.321 0.000 1.247 152 L HN 0.740 nan 8.230 nan 0.000 0.421 153 D N 5.681 126.147 120.400 0.109 0.000 2.462 153 D HA 0.281 4.921 4.640 0.000 0.000 0.249 153 D C -1.178 175.148 176.300 0.044 0.000 1.117 153 D CA -0.080 53.944 54.000 0.038 0.000 0.900 153 D CB 0.445 41.239 40.800 -0.011 0.000 1.039 153 D HN 0.548 nan 8.370 nan 0.000 0.516 154 L N 3.879 125.133 121.223 0.052 0.000 2.435 154 L HA 0.272 4.612 4.340 0.000 0.000 0.253 154 L C 0.478 177.333 176.870 -0.025 0.000 1.087 154 L CA -0.571 54.308 54.840 0.065 0.000 0.950 154 L CB 1.014 43.184 42.059 0.185 0.000 1.304 154 L HN 0.270 nan 8.230 nan 0.000 0.453 155 T N -2.536 111.994 114.554 -0.040 0.000 2.867 155 T HA 0.576 4.926 4.350 0.000 0.000 0.282 155 T C 1.108 175.799 174.700 -0.014 0.000 1.000 155 T CA 0.197 62.256 62.100 -0.068 0.000 1.042 155 T CB 1.913 70.724 68.868 -0.095 0.000 0.973 155 T HN 0.692 nan 8.240 nan 0.000 0.465 156 G N 1.535 110.329 108.800 -0.010 0.000 2.168 156 G HA2 -0.283 3.677 3.960 0.000 0.000 0.263 156 G HA3 -0.283 3.677 3.960 0.000 0.000 0.263 156 G C -0.027 174.987 174.900 0.189 0.000 0.977 156 G CA 0.549 45.704 45.100 0.092 0.000 0.659 156 G HN 1.001 nan 8.290 nan 0.000 0.533 157 K N 0.430 120.913 120.400 0.139 0.000 2.205 157 K HA 0.486 4.806 4.320 0.000 0.000 0.279 157 K C 0.411 177.165 176.600 0.255 0.000 1.027 157 K CA -0.558 55.826 56.287 0.161 0.000 0.932 157 K CB 0.393 32.961 32.500 0.114 0.000 1.032 157 K HN 0.238 nan 8.250 nan 0.000 0.466 158 N N 3.164 122.002 118.700 0.230 0.000 2.529 158 N HA 0.390 5.130 4.740 0.000 0.000 0.278 158 N C -1.622 173.997 175.510 0.181 0.000 1.146 158 N CA -0.299 52.899 53.050 0.246 0.000 0.980 158 N CB 0.424 38.958 38.487 0.077 0.000 1.124 158 N HN 0.400 nan 8.380 nan 0.000 0.458 159 L N 2.184 123.518 121.223 0.185 0.000 2.506 159 L HA 0.299 4.639 4.340 0.000 0.000 0.257 159 L C -1.319 175.648 176.870 0.162 0.000 0.964 159 L CA -0.714 54.224 54.840 0.164 0.000 0.836 159 L CB 1.692 43.846 42.059 0.159 0.000 1.384 159 L HN 0.730 nan 8.230 nan 0.000 0.410 160 H N 5.036 124.164 119.070 0.096 0.000 2.502 160 H HA 0.384 4.940 4.556 0.000 0.000 0.327 160 H C -1.994 173.397 175.328 0.105 0.000 1.099 160 H CA -1.802 54.305 56.048 0.099 0.000 1.323 160 H CB 2.097 31.912 29.762 0.090 0.000 1.450 160 H HN 0.443 nan 8.280 nan 0.000 0.502 161 P HA -0.175 nan 4.420 nan 0.000 0.218 161 P C 0.576 178.102 177.300 0.377 0.000 1.146 161 P CA 1.119 64.321 63.100 0.170 0.000 0.813 161 P CB 0.563 32.315 31.700 0.086 0.000 0.778 162 D N -0.393 120.437 120.400 0.715 0.000 2.178 162 D HA -0.073 4.567 4.640 0.000 0.000 0.202 162 D C 2.113 178.606 176.300 0.321 0.000 0.974 162 D CA 0.717 55.115 54.000 0.664 0.000 0.841 162 D CB -0.650 40.359 40.800 0.348 0.000 0.953 162 D HN 0.074 nan 8.370 nan 0.000 0.478 163 V N 1.307 121.338 119.914 0.195 0.000 2.379 163 V HA -0.194 3.926 4.120 0.000 0.000 0.245 163 V C 2.751 178.779 176.094 -0.111 0.000 1.044 163 V CA 2.072 64.396 62.300 0.040 0.000 1.036 163 V CB -0.881 30.985 31.823 0.073 0.000 0.664 163 V HN 0.364 nan 8.190 nan 0.000 0.453 164 T N -1.380 113.110 114.554 -0.106 0.000 2.821 164 T HA -0.069 4.281 4.350 0.000 0.000 0.267 164 T C 1.953 176.277 174.700 -0.626 0.000 1.046 164 T CA 1.527 63.457 62.100 -0.285 0.000 1.139 164 T CB -0.654 68.148 68.868 -0.109 0.000 0.871 164 T HN 0.444 nan 8.240 nan 0.000 0.454 165 G N 1.083 109.421 108.800 -0.772 0.000 2.394 165 G HA2 -0.129 3.831 3.960 0.000 0.000 0.215 165 G HA3 -0.129 3.831 3.960 0.000 0.000 0.215 165 G C 1.760 175.866 174.900 -1.323 0.000 1.165 165 G CA 0.472 44.615 45.100 -1.596 0.000 0.784 165 G HN 0.535 nan 8.290 nan 0.000 0.535 166 R N -0.050 119.996 120.500 -0.756 0.000 2.120 166 R HA 0.103 4.444 4.340 0.000 0.000 0.234 166 R C 2.350 178.412 176.300 -0.397 0.000 1.123 166 R CA 0.807 56.764 56.100 -0.238 0.000 0.975 166 R CB -0.240 30.060 30.300 0.000 0.000 0.866 166 R HN 0.396 nan 8.270 nan 0.000 0.446 167 L N 0.225 121.138 121.223 -0.516 0.000 2.162 167 L HA -0.053 4.287 4.340 0.000 0.000 0.205 167 L C 2.167 178.652 176.870 -0.641 0.000 1.086 167 L CA 0.587 55.062 54.840 -0.608 0.000 0.778 167 L CB -0.147 41.620 42.059 -0.488 0.000 0.928 167 L HN 0.207 nan 8.230 nan 0.000 0.446 168 L N -0.334 120.381 121.223 -0.847 0.000 2.376 168 L HA -0.080 4.260 4.340 0.000 0.000 0.219 168 L C 2.581 179.086 176.870 -0.608 0.000 1.133 168 L CA 0.906 55.150 54.840 -0.994 0.000 0.816 168 L CB -0.371 40.582 42.059 -1.843 0.000 0.933 168 L HN 0.346 nan 8.230 nan 0.000 0.449 169 S N -1.298 114.191 115.700 -0.351 0.000 2.527 169 S HA -0.098 4.372 4.470 0.000 0.000 0.222 169 S C 1.418 175.990 174.600 -0.047 0.000 0.985 169 S CA 0.112 58.352 58.200 0.067 0.000 0.921 169 S CB -0.120 63.178 63.200 0.163 0.000 0.772 169 S HN 0.508 nan 8.310 nan 0.000 0.529 170 Q N 1.410 121.085 119.800 -0.208 0.000 2.228 170 Q HA 0.322 4.662 4.340 0.000 0.000 0.211 170 Q C 0.497 176.446 176.000 -0.085 0.000 0.890 170 Q CA 0.001 55.674 55.803 -0.216 0.000 0.953 170 Q CB -0.130 28.290 28.738 -0.530 0.000 1.053 170 Q HN 0.690 nan 8.270 nan 0.000 0.471 171 G N 0.968 109.749 108.800 -0.032 0.000 2.438 171 G HA2 -0.221 3.739 3.960 0.000 0.000 0.272 171 G HA3 -0.221 3.739 3.960 0.000 0.000 0.272 171 G C -0.402 174.526 174.900 0.047 0.000 0.991 171 G CA -0.304 44.812 45.100 0.026 0.000 1.348 171 G HN 0.224 nan 8.290 nan 0.000 0.483 172 V N 3.152 123.069 119.914 0.006 0.000 2.384 172 V HA 0.469 4.589 4.120 0.000 0.000 0.287 172 V C 1.437 177.570 176.094 0.064 0.000 1.020 172 V CA -0.459 61.863 62.300 0.037 0.000 0.850 172 V CB 1.594 33.371 31.823 -0.078 0.000 0.987 172 V HN 0.515 nan 8.190 nan 0.000 0.436 173 I N 3.183 123.820 120.570 0.112 0.000 2.628 173 I HA 0.263 4.433 4.170 0.000 0.000 0.255 173 I C 1.217 177.476 176.117 0.236 0.000 1.119 173 I CA 0.700 62.094 61.300 0.156 0.000 1.448 173 I CB 0.195 38.277 38.000 0.136 0.000 1.133 173 I HN 0.627 nan 8.210 nan 0.000 0.438 174 A N 1.046 123.981 122.820 0.192 0.000 2.293 174 A HA 0.468 4.788 4.320 0.000 0.000 0.312 174 A C -1.172 176.574 177.584 0.270 0.000 1.309 174 A CA -0.190 51.976 52.037 0.216 0.000 0.839 174 A CB 0.112 19.154 19.000 0.070 0.000 1.155 174 A HN 0.192 nan 8.150 nan 0.000 0.501 175 F N 3.521 123.531 119.950 0.100 0.000 2.308 175 F HA 0.499 5.026 4.527 0.000 0.000 0.370 175 F C 0.335 176.165 175.800 0.052 0.000 1.100 175 F CA -1.116 56.915 58.000 0.052 0.000 1.108 175 F CB 0.874 39.880 39.000 0.011 0.000 1.293 175 F HN 0.594 nan 8.300 nan 0.000 0.478 176 R N 5.477 125.889 120.500 -0.147 0.000 2.202 176 R HA 0.471 4.811 4.340 0.000 0.000 0.334 176 R C -0.936 175.065 176.300 -0.498 0.000 1.036 176 R CA -0.023 55.911 56.100 -0.278 0.000 0.878 176 R CB 0.484 30.704 30.300 -0.133 0.000 1.067 176 R HN 0.781 nan 8.270 nan 0.000 0.457 177 C N 7.731 126.681 119.300 -0.585 0.000 3.254 177 C HA 0.377 4.837 4.460 0.000 0.000 0.264 177 C C -2.565 172.230 174.990 -0.325 0.000 2.396 177 C CA -1.504 57.193 59.018 -0.535 0.000 1.468 177 C CB 0.439 27.594 27.740 -0.974 0.000 2.871 177 C HN 0.713 nan 8.230 nan 0.000 0.480 178 P HA 0.255 nan 4.420 nan 0.000 0.274 178 P C -0.305 176.879 177.300 -0.193 0.000 1.231 178 P CA 0.773 63.748 63.100 -0.208 0.000 0.790 178 P CB 0.425 32.009 31.700 -0.192 0.000 0.951 179 R N -1.121 119.249 120.500 -0.217 0.000 3.531 179 R HA -0.106 4.234 4.340 0.000 0.000 0.280 179 R C 0.558 176.634 176.300 -0.374 0.000 1.130 179 R CA 0.782 56.725 56.100 -0.261 0.000 0.757 179 R CB -2.469 27.748 30.300 -0.139 0.000 1.218 179 R HN 0.789 nan 8.270 nan 0.000 0.454 180 S N -0.783 114.667 115.700 -0.418 0.000 2.758 180 S HA 0.790 5.260 4.470 0.000 0.000 0.292 180 S C -0.247 173.932 174.600 -0.703 0.000 1.131 180 S CA -0.810 57.184 58.200 -0.345 0.000 0.997 180 S CB 1.311 64.427 63.200 -0.140 0.000 1.111 180 S HN 0.176 nan 8.310 nan 0.000 0.552 181 F N 0.206 120.163 119.950 0.011 0.000 2.577 181 F HA 0.510 5.037 4.527 0.000 0.000 0.344 181 F C -0.274 175.541 175.800 0.025 0.000 1.145 181 F CA -0.635 57.375 58.000 0.017 0.000 0.996 181 F CB 1.518 40.527 39.000 0.015 0.000 1.248 181 F HN 0.344 nan 8.300 nan 0.000 0.447 182 M N 4.705 124.378 119.600 0.121 0.000 2.022 182 M HA 0.300 4.780 4.480 0.000 0.000 0.298 182 M C -1.015 175.321 176.300 0.060 0.000 0.909 182 M CA -0.325 55.024 55.300 0.081 0.000 0.914 182 M CB 1.441 34.078 32.600 0.062 0.000 1.486 182 M HN 0.497 nan 8.290 nan 0.000 0.415 183 D N 1.801 122.231 120.400 0.051 0.000 2.945 183 D HA 0.230 4.870 4.640 0.000 0.000 0.366 183 D C -0.455 175.845 176.300 -0.000 0.000 1.352 183 D CA -0.166 53.859 54.000 0.043 0.000 0.810 183 D CB 0.919 41.769 40.800 0.083 0.000 1.170 183 D HN 0.492 nan 8.370 nan 0.000 0.461 184 Q N 0.593 120.352 119.800 -0.069 0.000 2.544 184 Q HA 0.393 4.733 4.340 0.000 0.000 0.291 184 Q C -2.663 173.280 176.000 -0.094 0.000 1.068 184 Q CA -1.895 53.845 55.803 -0.105 0.000 0.785 184 Q CB 3.302 31.912 28.738 -0.213 0.000 1.481 184 Q HN 0.016 nan 8.270 nan 0.000 0.430 185 P HA -0.030 nan 4.420 nan 0.000 0.272 185 P C -0.440 176.895 177.300 0.059 0.000 1.248 185 P CA 0.276 63.394 63.100 0.030 0.000 0.799 185 P CB 0.532 32.267 31.700 0.058 0.000 0.997 186 L N -3.351 117.926 121.223 0.090 0.000 3.222 186 L HA -0.175 4.165 4.340 0.000 0.000 0.700 186 L C 0.206 177.174 176.870 0.163 0.000 1.229 186 L CA -0.135 54.776 54.840 0.118 0.000 1.229 186 L CB -2.006 40.154 42.059 0.168 0.000 1.842 186 L HN 0.542 nan 8.230 nan 0.000 0.905 187 A N 1.448 124.336 122.820 0.113 0.000 2.489 187 A HA 0.490 4.810 4.320 0.000 0.000 0.289 187 A C 1.240 178.915 177.584 0.152 0.000 1.216 187 A CA 0.829 52.943 52.037 0.129 0.000 0.883 187 A CB 0.039 19.111 19.000 0.120 0.000 1.110 187 A HN 0.864 nan 8.150 nan 0.000 0.523 188 E N 0.557 120.923 120.200 0.277 0.000 2.739 188 E HA 0.271 4.621 4.350 0.000 0.000 0.278 188 E C 0.767 177.535 176.600 0.280 0.000 0.978 188 E CA 1.855 58.550 56.400 0.492 0.000 0.978 188 E CB -0.527 29.509 29.700 0.559 0.000 0.982 188 E HN 2.224 nan 8.360 nan 0.000 0.469 189 H N 0.006 119.286 119.070 0.350 0.000 3.419 189 H HA 0.377 4.933 4.556 0.000 0.000 0.235 189 H C 0.754 176.127 175.328 0.076 0.000 1.079 189 H CA -0.011 56.075 56.048 0.062 0.000 1.094 189 H CB -0.727 29.013 29.762 -0.037 0.000 1.254 189 H HN 0.631 nan 8.280 nan 0.000 0.783 190 F N 2.211 122.135 119.950 -0.044 0.000 2.304 190 F HA 0.148 4.675 4.527 0.000 0.000 0.191 190 F C 1.430 177.095 175.800 -0.225 0.000 0.702 190 F CA 1.457 59.423 58.000 -0.056 0.000 0.914 190 F CB -0.179 38.886 39.000 0.109 0.000 0.845 190 F HN 0.344 nan 8.300 nan 0.000 0.668 191 S N 1.738 117.460 115.700 0.036 0.000 2.580 191 S HA 0.174 4.644 4.470 0.000 0.000 0.266 191 S C -2.263 172.114 174.600 -0.371 0.000 1.354 191 S CA -0.955 57.179 58.200 -0.111 0.000 1.008 191 S CB 0.007 63.196 63.200 -0.018 0.000 0.898 191 S HN 0.267 nan 8.310 nan 0.000 0.555 192 P HA 0.055 nan 4.420 nan 0.000 0.264 192 P C -0.854 176.304 177.300 -0.237 0.000 1.179 192 P CA 0.516 63.418 63.100 -0.329 0.000 0.763 192 P CB 0.055 31.666 31.700 -0.148 0.000 0.806 193 F N 1.263 121.198 119.950 -0.025 0.000 2.432 193 F HA 0.402 4.929 4.527 0.000 0.000 0.329 193 F C 1.998 177.783 175.800 -0.025 0.000 1.076 193 F CA -0.911 57.063 58.000 -0.044 0.000 1.018 193 F CB 1.489 40.447 39.000 -0.070 0.000 1.201 193 F HN 0.167 nan 8.300 nan 0.000 0.489 194 R N 0.398 121.013 120.500 0.192 0.000 2.246 194 R HA 0.084 4.424 4.340 0.000 0.000 0.199 194 R C -0.127 176.235 176.300 0.102 0.000 0.984 194 R CA -0.006 56.159 56.100 0.109 0.000 1.015 194 R CB -0.004 30.346 30.300 0.084 0.000 0.930 194 R HN 0.354 nan 8.270 nan 0.000 0.475 195 V N 2.758 122.740 119.914 0.112 0.000 2.795 195 V HA -0.217 3.904 4.120 0.000 0.000 0.298 195 V C 1.112 177.260 176.094 0.091 0.000 1.107 195 V CA 1.106 63.469 62.300 0.105 0.000 1.270 195 V CB 0.019 31.895 31.823 0.088 0.000 0.831 195 V HN 0.412 nan 8.190 nan 0.000 0.473 196 Q N 2.297 122.158 119.800 0.102 0.000 2.423 196 Q HA 0.178 4.518 4.340 0.000 0.000 0.231 196 Q C -0.270 175.562 176.000 -0.280 0.000 0.894 196 Q CA 0.409 56.163 55.803 -0.081 0.000 0.938 196 Q CB 0.667 29.358 28.738 -0.079 0.000 1.079 196 Q HN 0.964 nan 8.270 nan 0.000 0.552 197 H N -0.067 119.057 119.070 0.090 0.000 2.800 197 H HA 0.473 5.029 4.556 0.000 0.000 0.322 197 H C -1.179 174.294 175.328 0.241 0.000 0.979 197 H CA -0.234 55.899 56.048 0.142 0.000 1.277 197 H CB 1.025 30.902 29.762 0.191 0.000 1.484 197 H HN 0.031 nan 8.280 nan 0.000 0.512 198 M N 2.476 122.283 119.600 0.346 0.000 2.393 198 M HA 0.360 4.840 4.480 0.000 0.000 0.299 198 M C -1.599 174.853 176.300 0.252 0.000 1.103 198 M CA -0.764 54.705 55.300 0.281 0.000 0.910 198 M CB 1.982 34.732 32.600 0.251 0.000 1.659 198 M HN 0.576 nan 8.290 nan 0.000 0.445 199 D N 4.904 125.328 120.400 0.040 0.000 2.440 199 D HA 0.352 4.992 4.640 0.000 0.000 0.252 199 D C -0.630 175.570 176.300 -0.166 0.000 1.180 199 D CA -0.306 53.660 54.000 -0.057 0.000 0.894 199 D CB 0.872 41.557 40.800 -0.191 0.000 1.111 199 D HN 0.740 nan 8.370 nan 0.000 0.544 200 L N 2.375 123.542 121.223 -0.093 0.000 2.818 200 L HA 0.206 4.546 4.340 0.000 0.000 0.243 200 L C 0.712 177.521 176.870 -0.102 0.000 1.185 200 L CA -0.448 54.322 54.840 -0.118 0.000 0.988 200 L CB -0.112 41.919 42.059 -0.048 0.000 1.292 200 L HN 0.330 nan 8.230 nan 0.000 0.519 201 S N 0.011 115.653 115.700 -0.096 0.000 2.558 201 S HA -0.045 4.425 4.470 0.000 0.000 0.291 201 S C 0.942 175.475 174.600 -0.112 0.000 1.306 201 S CA -0.322 57.829 58.200 -0.083 0.000 1.056 201 S CB 0.222 63.370 63.200 -0.086 0.000 0.836 201 S HN 0.541 nan 8.310 nan 0.000 0.504 202 N N 0.189 118.837 118.700 -0.087 0.000 2.725 202 N HA -0.156 4.584 4.740 0.000 0.000 0.249 202 N C -0.494 174.909 175.510 -0.178 0.000 1.103 202 N CA 1.205 54.192 53.050 -0.105 0.000 0.707 202 N CB -1.902 36.524 38.487 -0.102 0.000 1.043 202 N HN 0.649 nan 8.380 nan 0.000 0.553 203 S N -0.538 115.045 115.700 -0.195 0.000 2.730 203 S HA 0.658 5.128 4.470 0.000 0.000 0.284 203 S C 0.545 174.983 174.600 -0.270 0.000 1.153 203 S CA -0.661 57.342 58.200 -0.328 0.000 0.995 203 S CB 2.501 65.544 63.200 -0.262 0.000 1.058 203 S HN 0.023 nan 8.310 nan 0.000 0.552 204 V N 2.155 121.856 119.914 -0.355 0.000 2.304 204 V HA 0.486 4.606 4.120 0.000 0.000 0.278 204 V C -0.818 175.251 176.094 -0.042 0.000 1.018 204 V CA -0.211 62.016 62.300 -0.120 0.000 0.814 204 V CB 0.192 32.026 31.823 0.019 0.000 1.021 204 V HN 0.631 nan 8.190 nan 0.000 0.440 205 I N 3.052 123.621 120.570 -0.002 0.000 2.478 205 I HA 0.373 4.543 4.170 0.000 0.000 0.287 205 I C 0.033 176.182 176.117 0.053 0.000 1.042 205 I CA -0.834 60.483 61.300 0.029 0.000 1.067 205 I CB 2.196 40.212 38.000 0.025 0.000 1.233 205 I HN 0.554 nan 8.210 nan 0.000 0.431 206 E N 4.879 125.114 120.200 0.058 0.000 2.608 206 E HA -0.061 4.289 4.350 0.000 0.000 0.259 206 E C 0.602 177.248 176.600 0.076 0.000 0.951 206 E CA 0.498 56.935 56.400 0.062 0.000 0.945 206 E CB 0.952 30.683 29.700 0.052 0.000 0.916 206 E HN 0.436 nan 8.360 nan 0.000 0.477 207 V N 3.902 123.864 119.914 0.080 0.000 2.453 207 V HA -0.319 3.801 4.120 0.000 0.000 0.252 207 V C 2.065 178.230 176.094 0.118 0.000 1.068 207 V CA 2.644 65.000 62.300 0.094 0.000 1.070 207 V CB -0.642 31.232 31.823 0.084 0.000 0.664 207 V HN 0.835 nan 8.190 nan 0.000 0.461 208 S N -1.951 113.814 115.700 0.108 0.000 2.428 208 S HA -0.150 4.320 4.470 0.000 0.000 0.230 208 S C 1.839 176.530 174.600 0.152 0.000 1.014 208 S CA 1.484 59.767 58.200 0.140 0.000 0.957 208 S CB -0.351 62.912 63.200 0.106 0.000 0.784 208 S HN 0.579 nan 8.310 nan 0.000 0.499 209 T N 2.569 117.192 114.554 0.114 0.000 2.851 209 T HA 0.148 4.498 4.350 0.000 0.000 0.262 209 T C 1.619 176.393 174.700 0.123 0.000 1.043 209 T CA 0.988 63.152 62.100 0.107 0.000 1.140 209 T CB -0.494 68.416 68.868 0.070 0.000 0.872 209 T HN 0.224 nan 8.240 nan 0.000 0.446 210 L N 1.023 122.320 121.223 0.124 0.000 2.012 210 L HA -0.126 4.214 4.340 0.000 0.000 0.210 210 L C 2.329 179.292 176.870 0.155 0.000 1.073 210 L CA 1.978 56.894 54.840 0.127 0.000 0.748 210 L CB -0.796 41.333 42.059 0.117 0.000 0.891 210 L HN 0.340 nan 8.230 nan 0.000 0.431 211 H N -0.936 118.182 119.070 0.079 0.000 2.319 211 H HA -0.081 4.475 4.556 0.000 0.000 0.299 211 H C 2.062 177.442 175.328 0.086 0.000 1.092 211 H CA 1.842 57.934 56.048 0.074 0.000 1.302 211 H CB -0.707 29.094 29.762 0.064 0.000 1.373 211 H HN 0.362 nan 8.280 nan 0.000 0.497 212 G N 0.586 109.379 108.800 -0.011 0.000 2.440 212 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 212 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 212 G C 1.837 176.756 174.900 0.032 0.000 1.154 212 G CA 1.211 46.291 45.100 -0.034 0.000 0.767 212 G HN 0.485 nan 8.290 nan 0.000 0.552 213 I N 0.261 120.898 120.570 0.112 0.000 2.193 213 I HA -0.061 4.109 4.170 0.000 0.000 0.240 213 I C 2.545 178.761 176.117 0.166 0.000 1.084 213 I CA 0.694 62.117 61.300 0.206 0.000 1.365 213 I CB -0.300 37.806 38.000 0.177 0.000 1.064 213 I HN 0.086 nan 8.210 nan 0.000 0.410 214 L N 0.826 122.103 121.223 0.091 0.000 2.450 214 L HA -0.119 4.221 4.340 0.000 0.000 0.224 214 L C 2.291 179.157 176.870 -0.006 0.000 1.149 214 L CA 0.927 55.808 54.840 0.069 0.000 0.816 214 L CB -0.575 41.530 42.059 0.076 0.000 0.932 214 L HN 0.354 nan 8.230 nan 0.000 0.449 215 S N -1.962 113.673 115.700 -0.108 0.000 2.631 215 S HA 0.026 4.496 4.470 0.000 0.000 0.217 215 S C 1.336 175.854 174.600 -0.137 0.000 0.958 215 S CA -0.103 57.998 58.200 -0.165 0.000 0.920 215 S CB 0.179 63.162 63.200 -0.361 0.000 0.776 215 S HN 0.348 nan 8.310 nan 0.000 0.517 216 Q N 0.324 120.043 119.800 -0.134 0.000 2.159 216 Q HA 0.376 4.716 4.340 0.000 0.000 0.217 216 Q C -0.664 175.241 176.000 -0.159 0.000 0.818 216 Q CA -0.093 55.531 55.803 -0.298 0.000 1.008 216 Q CB 0.511 28.780 28.738 -0.782 0.000 1.148 216 Q HN 0.534 nan 8.270 nan 0.000 0.491 217 C N -0.315 118.977 119.300 -0.013 0.000 2.379 217 C HA 0.696 5.156 4.460 0.000 0.000 0.323 217 C C 1.307 176.304 174.990 0.011 0.000 1.262 217 C CA -0.299 58.750 59.018 0.051 0.000 1.581 217 C CB 1.685 29.487 27.740 0.102 0.000 2.221 217 C HN 0.329 nan 8.230 nan 0.000 0.497 218 S N 0.300 116.005 115.700 0.009 0.000 2.590 218 S HA 0.061 4.531 4.470 0.000 0.000 0.281 218 S C 1.035 175.628 174.600 -0.011 0.000 1.068 218 S CA -0.172 58.024 58.200 -0.007 0.000 1.193 218 S CB 0.059 63.250 63.200 -0.015 0.000 1.040 218 S HN 0.768 nan 8.310 nan 0.000 0.544 219 K N 1.676 122.076 120.400 -0.000 0.000 2.504 219 K HA 0.309 4.629 4.320 0.000 0.000 0.199 219 K C -0.310 176.263 176.600 -0.044 0.000 1.028 219 K CA 0.022 56.301 56.287 -0.014 0.000 1.164 219 K CB -0.018 32.487 32.500 0.007 0.000 0.877 219 K HN 0.286 nan 8.250 nan 0.000 0.508 220 L N 1.694 122.891 121.223 -0.045 0.000 2.453 220 L HA -0.032 4.308 4.340 0.000 0.000 0.272 220 L C 1.264 178.034 176.870 -0.168 0.000 1.182 220 L CA 0.382 55.167 54.840 -0.092 0.000 0.858 220 L CB 0.737 42.767 42.059 -0.048 0.000 1.120 220 L HN 0.269 nan 8.230 nan 0.000 0.474 221 Q N 1.579 121.195 119.800 -0.306 0.000 2.431 221 Q HA 0.216 4.556 4.340 0.000 0.000 0.244 221 Q C -0.401 175.343 176.000 -0.428 0.000 0.880 221 Q CA 0.252 55.842 55.803 -0.355 0.000 0.954 221 Q CB 0.850 29.318 28.738 -0.450 0.000 1.105 221 Q HN 0.601 nan 8.270 nan 0.000 0.558 222 N N 0.860 119.238 118.700 -0.538 0.000 2.500 222 N HA 0.393 5.134 4.740 0.000 0.000 0.291 222 N C -1.893 173.366 175.510 -0.419 0.000 1.092 222 N CA -0.291 52.301 53.050 -0.763 0.000 0.890 222 N CB 2.660 40.242 38.487 -1.509 0.000 1.466 222 N HN -0.009 nan 8.380 nan 0.000 0.507 223 L N 0.751 121.882 121.223 -0.153 0.000 2.388 223 L HA 0.731 5.071 4.340 0.000 0.000 0.264 223 L C -0.715 176.342 176.870 0.311 0.000 0.998 223 L CA -0.354 54.573 54.840 0.145 0.000 0.817 223 L CB 2.258 44.354 42.059 0.061 0.000 1.338 223 L HN 0.462 nan 8.230 nan 0.000 0.414 224 S N 4.147 120.032 115.700 0.309 0.000 2.733 224 S HA 0.554 5.024 4.470 0.000 0.000 0.294 224 S C -0.365 174.297 174.600 0.105 0.000 1.149 224 S CA -0.565 57.767 58.200 0.221 0.000 1.034 224 S CB 0.539 63.846 63.200 0.178 0.000 1.015 224 S HN 0.688 nan 8.310 nan 0.000 0.486 225 L N 3.378 124.654 121.223 0.088 0.000 2.965 225 L HA 0.393 4.733 4.340 0.000 0.000 0.254 225 L C 0.856 177.760 176.870 0.056 0.000 1.220 225 L CA -0.194 54.683 54.840 0.062 0.000 1.023 225 L CB 0.104 42.203 42.059 0.067 0.000 1.355 225 L HN 0.699 nan 8.230 nan 0.000 0.545 226 E N 1.577 121.808 120.200 0.053 0.000 2.652 226 E HA 0.010 4.360 4.350 0.000 0.000 0.255 226 E C 1.095 177.714 176.600 0.031 0.000 0.952 226 E CA 0.932 57.361 56.400 0.049 0.000 0.947 226 E CB 0.278 29.998 29.700 0.033 0.000 0.912 226 E HN 0.434 nan 8.360 nan 0.000 0.489 227 G N 4.136 112.967 108.800 0.052 0.000 2.198 227 G HA2 -0.249 3.711 3.960 0.000 0.000 0.257 227 G HA3 -0.249 3.711 3.960 0.000 0.000 0.257 227 G C -0.197 174.737 174.900 0.057 0.000 1.042 227 G CA 0.267 45.401 45.100 0.056 0.000 0.791 227 G HN 0.454 nan 8.290 nan 0.000 0.502 228 L N -0.444 120.819 121.223 0.066 0.000 2.356 228 L HA 0.602 4.942 4.340 0.000 0.000 0.277 228 L C 0.686 177.612 176.870 0.094 0.000 0.996 228 L CA -1.447 53.435 54.840 0.069 0.000 0.822 228 L CB 1.729 43.822 42.059 0.057 0.000 1.256 228 L HN 0.181 nan 8.230 nan 0.000 0.413 229 R N 3.041 123.601 120.500 0.100 0.000 2.537 229 R HA 0.494 4.834 4.340 0.000 0.000 0.280 229 R C -1.048 175.327 176.300 0.125 0.000 1.058 229 R CA 0.608 56.774 56.100 0.109 0.000 1.057 229 R CB 0.285 30.654 30.300 0.114 0.000 0.973 229 R HN 0.572 nan 8.270 nan 0.000 0.438 230 L N 1.579 122.904 121.223 0.169 0.000 2.348 230 L HA 0.679 5.019 4.340 0.000 0.000 0.258 230 L C -0.293 176.691 176.870 0.190 0.000 1.208 230 L CA -0.948 54.006 54.840 0.190 0.000 1.241 230 L CB 1.559 43.767 42.059 0.249 0.000 1.742 230 L HN 0.892 nan 8.230 nan 0.000 0.544 231 S N -2.698 113.118 115.700 0.192 0.000 2.595 231 S HA 0.242 4.712 4.470 0.000 0.000 0.270 231 S C -0.552 174.131 174.600 0.140 0.000 1.145 231 S CA -0.691 57.602 58.200 0.155 0.000 0.825 231 S CB 1.427 64.664 63.200 0.061 0.000 1.107 231 S HN 0.542 nan 8.310 nan 0.000 0.461 232 D N 1.608 122.086 120.400 0.131 0.000 2.106 232 D HA 0.040 4.680 4.640 0.000 0.000 0.191 232 D C -1.016 175.300 176.300 0.026 0.000 0.997 232 D CA 1.830 55.893 54.000 0.104 0.000 0.834 232 D CB -1.533 39.323 40.800 0.092 0.000 0.956 232 D HN 0.487 nan 8.370 nan 0.000 0.448 233 P HA -0.116 nan 4.420 nan 0.000 0.216 233 P C 1.591 178.857 177.300 -0.056 0.000 1.153 233 P CA 0.943 63.941 63.100 -0.170 0.000 0.858 233 P CB 0.066 31.498 31.700 -0.447 0.000 0.789 234 I N -1.248 119.326 120.570 0.006 0.000 2.113 234 I HA -0.210 3.960 4.170 0.000 0.000 0.238 234 I C 2.165 178.333 176.117 0.085 0.000 1.070 234 I CA 1.446 62.848 61.300 0.170 0.000 1.332 234 I CB -0.978 37.104 38.000 0.136 0.000 1.044 234 I HN -0.192 nan 8.210 nan 0.000 0.402 235 V N 1.490 121.406 119.914 0.004 0.000 2.453 235 V HA -0.297 3.823 4.120 0.000 0.000 0.252 235 V C 2.161 178.232 176.094 -0.039 0.000 1.068 235 V CA 1.876 64.119 62.300 -0.094 0.000 1.070 235 V CB -0.941 30.746 31.823 -0.226 0.000 0.664 235 V HN 0.462 nan 8.190 nan 0.000 0.461 236 N N 0.161 118.868 118.700 0.011 0.000 2.142 236 N HA -0.118 4.622 4.740 0.000 0.000 0.186 236 N C 1.905 177.439 175.510 0.040 0.000 1.023 236 N CA 1.921 54.985 53.050 0.023 0.000 0.852 236 N CB -0.458 38.050 38.487 0.034 0.000 0.998 236 N HN 0.504 nan 8.380 nan 0.000 0.424 237 T N 2.018 116.624 114.554 0.085 0.000 2.881 237 T HA 0.002 4.353 4.350 0.000 0.000 0.270 237 T C 2.084 176.805 174.700 0.034 0.000 1.068 237 T CA 0.436 62.583 62.100 0.078 0.000 1.131 237 T CB -0.117 68.819 68.868 0.114 0.000 0.871 237 T HN 0.171 nan 8.240 nan 0.000 0.479 238 L N 0.730 121.966 121.223 0.023 0.000 2.191 238 L HA -0.068 4.272 4.340 0.000 0.000 0.212 238 L C 3.022 179.885 176.870 -0.012 0.000 1.103 238 L CA 0.881 55.721 54.840 -0.001 0.000 0.769 238 L CB -0.693 41.351 42.059 -0.025 0.000 0.908 238 L HN 0.283 nan 8.230 nan 0.000 0.438 239 A N 0.394 123.207 122.820 -0.011 0.000 1.986 239 A HA -0.258 4.062 4.320 0.000 0.000 0.220 239 A C 2.244 179.822 177.584 -0.010 0.000 1.171 239 A CA 1.754 53.784 52.037 -0.013 0.000 0.640 239 A CB -0.343 18.653 19.000 -0.008 0.000 0.811 239 A HN 0.378 nan 8.150 nan 0.000 0.451 240 K N -0.025 120.372 120.400 -0.005 0.000 2.063 240 K HA -0.157 4.163 4.320 0.000 0.000 0.208 240 K C 0.076 176.667 176.600 -0.014 0.000 1.048 240 K CA 1.436 57.718 56.287 -0.008 0.000 0.928 240 K CB -0.355 32.140 32.500 -0.008 0.000 0.713 240 K HN 0.495 nan 8.250 nan 0.000 0.442 241 N N 1.270 119.960 118.700 -0.017 0.000 3.167 241 N HA -0.033 4.707 4.740 0.000 0.000 0.318 241 N C 0.550 176.039 175.510 -0.034 0.000 1.268 241 N CA 0.027 53.061 53.050 -0.027 0.000 1.197 241 N CB 0.258 38.728 38.487 -0.029 0.000 1.464 241 N HN 0.147 nan 8.380 nan 0.000 0.555 242 S N -0.424 115.260 115.700 -0.027 0.000 2.465 242 S HA -0.125 4.345 4.470 0.000 0.000 0.241 242 S C 1.222 175.801 174.600 -0.036 0.000 1.000 242 S CA 0.614 58.798 58.200 -0.026 0.000 0.964 242 S CB -0.040 63.149 63.200 -0.018 0.000 0.763 242 S HN 0.355 nan 8.310 nan 0.000 0.512 243 N N 1.253 119.926 118.700 -0.045 0.000 2.370 243 N HA 0.263 5.003 4.740 0.000 0.000 0.198 243 N C -0.189 175.271 175.510 -0.083 0.000 1.156 243 N CA 0.004 53.020 53.050 -0.058 0.000 0.839 243 N CB -0.189 38.263 38.487 -0.057 0.000 0.989 243 N HN 0.478 nan 8.380 nan 0.000 0.468 244 L N 0.885 122.058 121.223 -0.082 0.000 2.559 244 L HA -0.038 4.302 4.340 0.000 0.000 0.274 244 L C 1.425 178.227 176.870 -0.113 0.000 1.205 244 L CA -0.064 54.711 54.840 -0.109 0.000 0.907 244 L CB 0.855 42.864 42.059 -0.084 0.000 1.153 244 L HN -0.084 nan 8.230 nan 0.000 0.490 245 V N 3.541 123.358 119.914 -0.162 0.000 3.048 245 V HA 0.137 4.257 4.120 0.000 0.000 0.241 245 V C 0.707 176.703 176.094 -0.163 0.000 1.129 245 V CA 0.714 62.923 62.300 -0.151 0.000 1.128 245 V CB 0.116 31.837 31.823 -0.171 0.000 0.849 245 V HN 0.690 nan 8.190 nan 0.000 0.475 246 R N 0.355 120.709 120.500 -0.242 0.000 2.532 246 R HA 0.626 4.966 4.340 0.000 0.000 0.297 246 R C -1.830 174.377 176.300 -0.154 0.000 0.984 246 R CA -0.559 55.414 56.100 -0.211 0.000 0.884 246 R CB 2.524 32.602 30.300 -0.369 0.000 1.182 246 R HN 0.115 nan 8.270 nan 0.000 0.442 247 L N 2.759 123.968 121.223 -0.024 0.000 2.439 247 L HA 0.463 4.803 4.340 0.000 0.000 0.270 247 L C -1.421 175.510 176.870 0.102 0.000 0.972 247 L CA -0.454 54.404 54.840 0.029 0.000 0.836 247 L CB 1.902 43.964 42.059 0.005 0.000 1.255 247 L HN 0.493 nan 8.230 nan 0.000 0.404 248 N N 5.553 124.344 118.700 0.151 0.000 2.518 248 N HA 0.357 5.097 4.740 0.000 0.000 0.254 248 N C -0.614 174.975 175.510 0.133 0.000 0.979 248 N CA -0.276 52.871 53.050 0.162 0.000 0.930 248 N CB 0.982 39.588 38.487 0.198 0.000 1.152 248 N HN 0.814 nan 8.380 nan 0.000 0.505 249 L N 1.240 122.546 121.223 0.138 0.000 2.910 249 L HA 0.228 4.568 4.340 0.000 0.000 0.252 249 L C 0.836 177.811 176.870 0.176 0.000 1.195 249 L CA -0.211 54.717 54.840 0.146 0.000 1.003 249 L CB 0.104 42.249 42.059 0.143 0.000 1.328 249 L HN 0.387 nan 8.230 nan 0.000 0.540 250 S N 0.306 116.104 115.700 0.163 0.000 2.544 250 S HA 0.239 4.709 4.470 0.000 0.000 0.290 250 S C 1.420 176.097 174.600 0.128 0.000 1.276 250 S CA 1.034 59.335 58.200 0.169 0.000 1.075 250 S CB 0.397 63.696 63.200 0.164 0.000 0.849 250 S HN 0.729 nan 8.310 nan 0.000 0.494 251 G N 3.353 112.227 108.800 0.123 0.000 2.184 251 G HA2 -0.270 3.690 3.960 0.000 0.000 0.264 251 G HA3 -0.270 3.690 3.960 0.000 0.000 0.264 251 G C 0.532 175.424 174.900 -0.014 0.000 0.975 251 G CA 0.164 45.318 45.100 0.090 0.000 0.642 251 G HN 0.905 nan 8.290 nan 0.000 0.536 252 C N 0.826 120.129 119.300 0.006 0.000 2.553 252 C HA 0.836 5.296 4.460 0.000 0.000 0.345 252 C C 1.158 175.999 174.990 -0.250 0.000 1.369 252 C CA 0.602 59.633 59.018 0.021 0.000 2.447 252 C CB 1.042 28.929 27.740 0.244 0.000 2.358 252 C HN 1.461 nan 8.230 nan 0.000 0.676 253 S N -1.386 114.194 115.700 -0.200 0.000 2.703 253 S HA 0.683 5.153 4.470 0.000 0.000 0.273 253 S C -0.052 174.433 174.600 -0.192 0.000 1.178 253 S CA 0.368 58.247 58.200 -0.535 0.000 0.838 253 S CB 0.782 63.449 63.200 -0.889 0.000 1.178 253 S HN 2.473 nan 8.310 nan 0.000 0.494 254 G N 0.011 108.668 108.800 -0.239 0.000 2.157 254 G HA2 -0.083 3.877 3.960 0.000 0.000 0.248 254 G HA3 -0.083 3.877 3.960 0.000 0.000 0.248 254 G C -0.251 174.720 174.900 0.120 0.000 0.979 254 G CA 0.380 45.478 45.100 -0.004 0.000 0.650 254 G HN 1.838 nan 8.290 nan 0.000 0.529 255 F N 0.717 120.732 119.950 0.109 0.000 2.563 255 F HA 0.851 5.378 4.527 0.000 0.000 0.316 255 F C 0.366 176.325 175.800 0.264 0.000 1.076 255 F CA -1.056 57.034 58.000 0.150 0.000 0.921 255 F CB 1.007 40.083 39.000 0.127 0.000 1.209 255 F HN 0.376 nan 8.300 nan 0.000 0.462 256 S N 0.719 116.666 115.700 0.411 0.000 2.608 256 S HA 0.120 4.590 4.470 0.000 0.000 0.261 256 S C 0.911 175.564 174.600 0.089 0.000 1.314 256 S CA -0.014 58.369 58.200 0.305 0.000 0.992 256 S CB 0.819 64.240 63.200 0.369 0.000 0.935 256 S HN 0.856 nan 8.310 nan 0.000 0.564 257 E N 0.547 120.379 120.200 -0.613 0.000 2.418 257 E HA -0.093 4.257 4.350 0.000 0.000 0.197 257 E C 0.986 177.238 176.600 -0.580 0.000 1.026 257 E CA 0.713 56.586 56.400 -0.878 0.000 0.862 257 E CB -0.565 28.385 29.700 -1.251 0.000 0.799 257 E HN 0.736 nan 8.360 nan 0.000 0.518 258 F N 1.975 121.825 119.950 -0.167 0.000 2.179 258 F HA 0.195 4.722 4.527 0.000 0.000 0.292 258 F C 2.809 178.559 175.800 -0.084 0.000 1.089 258 F CA 0.829 58.754 58.000 -0.125 0.000 1.295 258 F CB -0.686 38.264 39.000 -0.083 0.000 1.041 258 F HN 0.078 nan 8.300 nan 0.000 0.487 259 A N 0.190 123.122 122.820 0.186 0.000 1.972 259 A HA -0.166 4.154 4.320 0.000 0.000 0.219 259 A C 2.064 179.650 177.584 0.003 0.000 1.169 259 A CA 1.483 53.579 52.037 0.098 0.000 0.635 259 A CB -0.974 18.110 19.000 0.141 0.000 0.810 259 A HN 0.378 nan 8.150 nan 0.000 0.446 260 L N -0.335 120.898 121.223 0.016 0.000 2.201 260 L HA -0.113 4.227 4.340 0.000 0.000 0.212 260 L C 2.303 179.093 176.870 -0.133 0.000 1.105 260 L CA 2.424 57.231 54.840 -0.056 0.000 0.775 260 L CB -0.668 41.430 42.059 0.065 0.000 0.913 260 L HN 0.604 nan 8.230 nan 0.000 0.440 261 Q N -1.194 118.490 119.800 -0.192 0.000 2.049 261 Q HA -0.188 4.152 4.340 0.000 0.000 0.198 261 Q C 2.124 178.013 176.000 -0.186 0.000 0.971 261 Q CA 2.016 57.617 55.803 -0.335 0.000 0.833 261 Q CB -0.134 28.334 28.738 -0.451 0.000 0.896 261 Q HN 0.628 nan 8.270 nan 0.000 0.434 262 T N -0.214 114.287 114.554 -0.088 0.000 2.915 262 T HA -0.140 4.210 4.350 0.000 0.000 0.269 262 T C 1.792 176.472 174.700 -0.033 0.000 1.071 262 T CA 1.050 63.129 62.100 -0.036 0.000 1.132 262 T CB -0.186 68.677 68.868 -0.008 0.000 0.878 262 T HN 0.278 nan 8.240 nan 0.000 0.479 263 L N 0.874 122.064 121.223 -0.055 0.000 1.988 263 L HA 0.206 4.546 4.340 0.000 0.000 0.207 263 L C 2.433 179.281 176.870 -0.036 0.000 1.071 263 L CA 1.669 56.476 54.840 -0.055 0.000 0.744 263 L CB -0.850 41.151 42.059 -0.097 0.000 0.893 263 L HN 0.324 nan 8.230 nan 0.000 0.433 264 L N -0.956 120.244 121.223 -0.038 0.000 2.046 264 L HA -0.208 4.132 4.340 0.000 0.000 0.208 264 L C 2.516 179.406 176.870 0.034 0.000 1.077 264 L CA 1.465 56.306 54.840 0.002 0.000 0.747 264 L CB -0.894 41.173 42.059 0.014 0.000 0.896 264 L HN 0.278 nan 8.230 nan 0.000 0.432 265 S N -0.688 115.040 115.700 0.046 0.000 2.370 265 S HA -0.229 4.241 4.470 0.000 0.000 0.226 265 S C 2.215 176.837 174.600 0.036 0.000 1.033 265 S CA 1.815 60.062 58.200 0.080 0.000 1.011 265 S CB -0.262 62.996 63.200 0.097 0.000 0.852 265 S HN 0.397 nan 8.310 nan 0.000 0.457 266 S N -0.121 115.587 115.700 0.014 0.000 2.402 266 S HA -0.061 4.409 4.470 0.000 0.000 0.229 266 S C 0.905 175.503 174.600 -0.003 0.000 1.021 266 S CA 0.568 58.770 58.200 0.003 0.000 0.974 266 S CB -0.337 62.861 63.200 -0.004 0.000 0.800 266 S HN 0.580 nan 8.310 nan 0.000 0.484 267 C N 3.479 122.776 119.300 -0.006 0.000 2.615 267 C HA 0.364 4.824 4.460 0.000 0.000 0.503 267 C C 1.785 176.771 174.990 -0.007 0.000 1.039 267 C CA -0.358 58.652 59.018 -0.013 0.000 1.226 267 C CB -1.576 26.151 27.740 -0.021 0.000 1.447 267 C HN 0.679 nan 8.230 nan 0.000 0.572 268 S N 0.964 116.660 115.700 -0.006 0.000 2.603 268 S HA -0.108 4.362 4.470 0.000 0.000 0.229 268 S C 1.333 175.927 174.600 -0.010 0.000 0.972 268 S CA 0.213 58.411 58.200 -0.004 0.000 0.935 268 S CB -0.323 62.876 63.200 -0.002 0.000 0.769 268 S HN 0.912 nan 8.310 nan 0.000 0.536 269 R N -0.451 120.038 120.500 -0.018 0.000 2.572 269 R HA 0.445 4.785 4.340 0.000 0.000 0.370 269 R C -0.198 176.083 176.300 -0.030 0.000 1.005 269 R CA -0.719 55.366 56.100 -0.024 0.000 1.146 269 R CB -0.394 29.888 30.300 -0.030 0.000 1.390 269 R HN 0.251 nan 8.270 nan 0.000 0.553 270 L N 2.344 123.552 121.223 -0.026 0.000 2.578 270 L HA -0.006 4.334 4.340 0.000 0.000 0.279 270 L C 0.580 177.438 176.870 -0.019 0.000 1.227 270 L CA 1.032 55.855 54.840 -0.028 0.000 0.900 270 L CB 1.045 43.096 42.059 -0.013 0.000 1.144 270 L HN 0.227 nan 8.230 nan 0.000 0.496 271 D N 1.821 122.203 120.400 -0.031 0.000 2.615 271 D HA 0.102 4.742 4.640 0.000 0.000 0.259 271 D C -0.266 176.032 176.300 -0.003 0.000 0.999 271 D CA 0.565 54.554 54.000 -0.018 0.000 0.938 271 D CB 0.482 41.261 40.800 -0.035 0.000 1.121 271 D HN 0.677 nan 8.370 nan 0.000 0.487 272 E N 0.082 120.272 120.200 -0.016 0.000 2.171 272 E HA 0.462 4.812 4.350 0.000 0.000 0.271 272 E C -1.370 175.248 176.600 0.029 0.000 0.916 272 E CA -0.852 55.552 56.400 0.007 0.000 0.774 272 E CB 2.650 32.349 29.700 -0.001 0.000 1.128 272 E HN 0.010 nan 8.360 nan 0.000 0.403 273 L N 3.572 124.832 121.223 0.061 0.000 2.491 273 L HA 0.326 4.666 4.340 0.000 0.000 0.267 273 L C -1.485 175.455 176.870 0.117 0.000 0.971 273 L CA -0.236 54.653 54.840 0.082 0.000 0.857 273 L CB 1.521 43.626 42.059 0.076 0.000 1.226 273 L HN 0.489 nan 8.230 nan 0.000 0.408 274 N N 4.601 123.382 118.700 0.135 0.000 2.558 274 N HA 0.404 5.144 4.740 0.000 0.000 0.242 274 N C -0.990 174.635 175.510 0.191 0.000 0.979 274 N CA -0.470 52.678 53.050 0.162 0.000 0.931 274 N CB 0.831 39.413 38.487 0.158 0.000 1.122 274 N HN 0.633 nan 8.380 nan 0.000 0.508 275 L N 3.961 125.323 121.223 0.233 0.000 2.999 275 L HA 0.361 4.701 4.340 0.000 0.000 0.263 275 L C -0.494 176.621 176.870 0.408 0.000 1.320 275 L CA -0.305 54.721 54.840 0.311 0.000 0.913 275 L CB 0.045 42.288 42.059 0.307 0.000 1.296 275 L HN 0.455 nan 8.230 nan 0.000 0.546 276 S N -1.688 114.198 115.700 0.310 0.000 2.593 276 S HA 0.575 5.045 4.470 0.000 0.000 0.297 276 S C -0.283 174.440 174.600 0.205 0.000 1.112 276 S CA -0.308 58.022 58.200 0.216 0.000 1.043 276 S CB 0.507 63.842 63.200 0.226 0.000 1.054 276 S HN 0.441 nan 8.310 nan 0.000 0.516 277 W N -0.081 121.014 121.300 -0.341 0.000 5.121 277 W HA -0.211 4.449 4.660 0.000 0.000 0.372 277 W C -0.166 176.196 176.519 -0.262 0.000 1.394 277 W CA -0.424 56.725 57.345 -0.326 0.000 0.885 277 W CB -2.420 26.949 29.460 -0.152 0.000 2.520 277 W HN 0.692 nan 8.180 nan 0.000 1.455 278 C N 2.453 121.617 119.300 -0.227 0.000 2.365 278 C HA 0.098 4.558 4.460 0.000 0.000 0.412 278 C C 2.206 176.744 174.990 -0.753 0.000 1.023 278 C CA -0.172 58.453 59.018 -0.656 0.000 1.287 278 C CB -2.370 24.672 27.740 -1.163 0.000 1.675 278 C HN 0.418 nan 8.230 nan 0.000 0.520 279 F N 0.621 120.441 119.950 -0.217 0.000 2.323 279 F HA -0.172 4.355 4.527 0.000 0.000 0.301 279 F C 1.425 177.115 175.800 -0.184 0.000 1.060 279 F CA 1.739 59.665 58.000 -0.123 0.000 1.398 279 F CB -0.854 38.131 39.000 -0.026 0.000 1.075 279 F HN 0.420 nan 8.300 nan 0.000 0.540 280 D N -0.243 119.746 120.400 -0.685 0.000 2.312 280 D HA -0.005 4.635 4.640 0.000 0.000 0.211 280 D C 0.383 176.499 176.300 -0.307 0.000 0.964 280 D CA 0.724 54.453 54.000 -0.450 0.000 0.877 280 D CB -0.032 40.315 40.800 -0.756 0.000 0.924 280 D HN 0.308 nan 8.370 nan 0.000 0.515 281 F N -1.291 118.425 119.950 -0.389 0.000 2.618 281 F HA 0.580 5.107 4.527 0.000 0.000 0.332 281 F C 0.422 176.084 175.800 -0.230 0.000 1.061 281 F CA -1.432 56.222 58.000 -0.577 0.000 0.974 281 F CB 0.108 38.109 39.000 -1.665 0.000 1.310 281 F HN -0.269 nan 8.300 nan 0.000 0.491 282 T N -2.048 112.620 114.554 0.190 0.000 2.833 282 T HA 0.310 4.660 4.350 0.000 0.000 0.292 282 T C 0.714 175.471 174.700 0.095 0.000 1.031 282 T CA 0.076 62.285 62.100 0.181 0.000 0.937 282 T CB 0.567 69.536 68.868 0.169 0.000 1.256 282 T HN 0.734 nan 8.240 nan 0.000 0.551 283 E N 0.367 120.592 120.200 0.041 0.000 2.038 283 E HA -0.176 4.174 4.350 0.000 0.000 0.195 283 E C 2.240 178.780 176.600 -0.099 0.000 1.000 283 E CA 1.306 57.691 56.400 -0.024 0.000 0.803 283 E CB -0.223 29.468 29.700 -0.015 0.000 0.750 283 E HN 0.616 nan 8.360 nan 0.000 0.448 284 K N 0.136 120.471 120.400 -0.109 0.000 2.127 284 K HA -0.223 4.097 4.320 0.000 0.000 0.208 284 K C 2.041 178.413 176.600 -0.381 0.000 1.047 284 K CA 1.755 57.900 56.287 -0.238 0.000 0.927 284 K CB -0.264 32.063 32.500 -0.287 0.000 0.716 284 K HN 0.262 nan 8.250 nan 0.000 0.450 285 H N -0.351 118.422 119.070 -0.495 0.000 2.333 285 H HA -0.052 4.505 4.556 0.000 0.000 0.302 285 H C 2.081 176.964 175.328 -0.742 0.000 1.075 285 H CA 1.246 56.805 56.048 -0.814 0.000 1.348 285 H CB -0.258 28.494 29.762 -1.683 0.000 1.393 285 H HN -0.106 nan 8.280 nan 0.000 0.509 286 V N 0.997 120.612 119.914 -0.499 0.000 2.392 286 V HA -0.294 3.826 4.120 0.000 0.000 0.249 286 V C 2.065 178.027 176.094 -0.220 0.000 1.059 286 V CA 1.954 64.030 62.300 -0.374 0.000 1.051 286 V CB -0.494 31.175 31.823 -0.256 0.000 0.658 286 V HN 0.518 nan 8.190 nan 0.000 0.455 287 Q N -0.612 119.072 119.800 -0.193 0.000 2.046 287 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 287 Q C 2.407 178.342 176.000 -0.108 0.000 0.975 287 Q CA 1.576 57.303 55.803 -0.126 0.000 0.836 287 Q CB -0.364 28.302 28.738 -0.119 0.000 0.896 287 Q HN 0.536 nan 8.270 nan 0.000 0.428 288 V N 1.478 121.275 119.914 -0.194 0.000 2.332 288 V HA -0.316 3.804 4.120 0.000 0.000 0.248 288 V C 2.357 178.409 176.094 -0.069 0.000 1.055 288 V CA 1.843 64.037 62.300 -0.177 0.000 1.038 288 V CB -1.088 30.513 31.823 -0.370 0.000 0.651 288 V HN 0.407 nan 8.190 nan 0.000 0.450 289 A N 0.785 123.523 122.820 -0.138 0.000 1.849 289 A HA -0.224 4.097 4.320 0.000 0.000 0.217 289 A C 2.399 179.986 177.584 0.006 0.000 1.202 289 A CA 2.967 54.962 52.037 -0.069 0.000 0.629 289 A CB -1.060 17.874 19.000 -0.111 0.000 0.834 289 A HN 0.703 nan 8.150 nan 0.000 0.447 290 V N -2.571 117.339 119.914 -0.007 0.000 2.594 290 V HA 0.011 4.131 4.120 0.000 0.000 0.253 290 V C 2.444 178.548 176.094 0.018 0.000 1.069 290 V CA 1.881 64.189 62.300 0.014 0.000 1.082 290 V CB -1.443 30.383 31.823 0.004 0.000 0.680 290 V HN 0.590 nan 8.190 nan 0.000 0.469 291 A N -0.395 122.450 122.820 0.041 0.000 2.119 291 A HA 0.012 4.332 4.320 0.000 0.000 0.216 291 A C 1.659 179.149 177.584 -0.156 0.000 1.152 291 A CA 1.459 53.483 52.037 -0.022 0.000 0.708 291 A CB -0.595 18.415 19.000 0.018 0.000 0.805 291 A HN 0.791 nan 8.150 nan 0.000 0.460 292 H N -2.233 116.812 119.070 -0.042 0.000 3.230 292 H HA 0.320 4.876 4.556 0.000 0.000 0.259 292 H C -0.238 175.077 175.328 -0.021 0.000 1.195 292 H CA -0.566 55.463 56.048 -0.032 0.000 1.112 292 H CB 0.205 29.942 29.762 -0.041 0.000 1.638 292 H HN 0.127 nan 8.280 nan 0.000 0.624 293 V N 1.394 121.362 119.914 0.089 0.000 2.715 293 V HA 0.009 4.129 4.120 0.000 0.000 0.299 293 V C 0.981 177.099 176.094 0.040 0.000 1.054 293 V CA -0.209 62.126 62.300 0.059 0.000 1.077 293 V CB 1.449 33.305 31.823 0.054 0.000 0.972 293 V HN 0.433 nan 8.190 nan 0.000 0.484 294 S N 2.889 118.608 115.700 0.032 0.000 2.558 294 S HA 0.004 4.474 4.470 0.000 0.000 0.288 294 S C 1.174 175.785 174.600 0.018 0.000 1.318 294 S CA -0.156 58.055 58.200 0.019 0.000 1.056 294 S CB 0.294 63.500 63.200 0.011 0.000 0.853 294 S HN 0.819 nan 8.310 nan 0.000 0.505 295 E N 2.063 122.270 120.200 0.011 0.000 2.401 295 E HA -0.122 4.228 4.350 0.000 0.000 0.199 295 E C 1.829 178.439 176.600 0.016 0.000 1.023 295 E CA 1.456 57.865 56.400 0.015 0.000 0.859 295 E CB -0.239 29.467 29.700 0.009 0.000 0.780 295 E HN 0.955 nan 8.360 nan 0.000 0.523 296 T N -0.640 113.919 114.554 0.008 0.000 3.023 296 T HA -0.059 4.291 4.350 0.000 0.000 0.266 296 T C 0.985 175.690 174.700 0.008 0.000 1.093 296 T CA -0.250 61.851 62.100 0.001 0.000 1.129 296 T CB -0.191 68.673 68.868 -0.008 0.000 0.899 296 T HN -0.059 nan 8.240 nan 0.000 0.491 297 I N 3.948 124.531 120.570 0.021 0.000 2.826 297 I HA 0.068 4.238 4.170 0.000 0.000 0.295 297 I C 1.479 177.626 176.117 0.051 0.000 1.213 297 I CA 0.685 62.006 61.300 0.035 0.000 1.436 297 I CB 0.916 38.944 38.000 0.047 0.000 1.348 297 I HN 0.454 nan 8.210 nan 0.000 0.570 298 T N 3.109 117.697 114.554 0.058 0.000 2.958 298 T HA 0.302 4.652 4.350 0.000 0.000 0.256 298 T C 0.382 175.166 174.700 0.141 0.000 0.983 298 T CA -0.186 61.968 62.100 0.090 0.000 0.924 298 T CB 0.029 68.938 68.868 0.070 0.000 1.136 298 T HN 0.600 nan 8.240 nan 0.000 0.506 299 Q N 0.926 120.788 119.800 0.104 0.000 2.275 299 Q HA 0.680 5.020 4.340 0.000 0.000 0.266 299 Q C -2.176 173.886 176.000 0.104 0.000 1.002 299 Q CA -0.805 55.068 55.803 0.117 0.000 0.761 299 Q CB 2.782 31.505 28.738 -0.025 0.000 1.255 299 Q HN 0.289 nan 8.270 nan 0.000 0.446 300 L N 2.512 123.816 121.223 0.136 0.000 2.408 300 L HA 0.602 4.942 4.340 0.000 0.000 0.268 300 L C -1.601 175.355 176.870 0.143 0.000 0.986 300 L CA -0.253 54.664 54.840 0.128 0.000 0.820 300 L CB 2.029 44.162 42.059 0.124 0.000 1.303 300 L HN 0.536 nan 8.230 nan 0.000 0.411 301 N N 5.414 124.205 118.700 0.151 0.000 2.623 301 N HA 0.312 5.052 4.740 0.000 0.000 0.256 301 N C -1.312 174.313 175.510 0.193 0.000 1.045 301 N CA -0.205 52.942 53.050 0.161 0.000 0.863 301 N CB 0.981 39.566 38.487 0.163 0.000 1.182 301 N HN 0.793 nan 8.380 nan 0.000 0.523 302 L N 2.367 123.705 121.223 0.192 0.000 3.108 302 L HA 0.205 4.545 4.340 0.000 0.000 0.251 302 L C 0.642 177.615 176.870 0.172 0.000 1.315 302 L CA -0.247 54.772 54.840 0.298 0.000 1.048 302 L CB 0.020 42.250 42.059 0.284 0.000 1.432 302 L HN 0.419 nan 8.230 nan 0.000 0.543 303 S N -1.598 114.069 115.700 -0.056 0.000 2.632 303 S HA 0.586 5.056 4.470 0.000 0.000 0.267 303 S C 1.214 175.094 174.600 -1.199 0.000 1.276 303 S CA 0.317 58.306 58.200 -0.351 0.000 0.998 303 S CB 1.686 64.829 63.200 -0.096 0.000 0.953 303 S HN 0.546 nan 8.310 nan 0.000 0.547 304 G N -0.279 107.662 108.800 -1.432 0.000 2.176 304 G HA2 -0.225 3.735 3.960 0.000 0.000 0.253 304 G HA3 -0.225 3.735 3.960 0.000 0.000 0.253 304 G C -0.283 173.757 174.900 -1.434 0.000 0.979 304 G CA 0.202 43.868 45.100 -2.389 0.000 0.641 304 G HN 0.820 nan 8.290 nan 0.000 0.530 305 Y N 1.215 121.245 120.300 -0.449 0.000 2.841 305 Y HA 0.595 5.145 4.550 0.000 0.000 0.329 305 Y C 1.671 177.492 175.900 -0.132 0.000 1.062 305 Y CA -1.041 56.941 58.100 -0.197 0.000 1.281 305 Y CB 0.495 38.927 38.460 -0.047 0.000 1.147 305 Y HN 0.125 nan 8.280 nan 0.000 0.521 306 R N 1.527 121.996 120.500 -0.051 0.000 2.433 306 R HA -0.226 4.114 4.340 0.000 0.000 0.183 306 R C 1.938 178.264 176.300 0.044 0.000 0.879 306 R CA 1.971 58.068 56.100 -0.005 0.000 0.951 306 R CB -0.304 30.007 30.300 0.019 0.000 0.654 306 R HN 0.485 nan 8.270 nan 0.000 0.504 307 K N 0.707 121.140 120.400 0.055 0.000 2.442 307 K HA -0.011 4.309 4.320 0.000 0.000 0.198 307 K C 0.771 177.405 176.600 0.056 0.000 1.042 307 K CA 1.496 57.814 56.287 0.052 0.000 0.958 307 K CB -0.186 32.344 32.500 0.049 0.000 0.766 307 K HN 0.209 nan 8.250 nan 0.000 0.474 308 N N 0.255 119.005 118.700 0.082 0.000 2.398 308 N HA 0.016 4.756 4.740 0.000 0.000 0.188 308 N C -0.582 174.962 175.510 0.056 0.000 1.122 308 N CA 0.160 53.256 53.050 0.076 0.000 0.866 308 N CB 0.234 38.791 38.487 0.116 0.000 0.970 308 N HN 0.217 nan 8.380 nan 0.000 0.462 309 L N 2.457 123.723 121.223 0.071 0.000 2.313 309 L HA 0.281 4.621 4.340 0.000 0.000 0.273 309 L C -0.415 176.473 176.870 0.030 0.000 1.028 309 L CA -0.445 54.428 54.840 0.055 0.000 0.871 309 L CB 0.700 42.823 42.059 0.106 0.000 1.242 309 L HN -0.160 nan 8.230 nan 0.000 0.434 310 Q N 2.407 122.212 119.800 0.008 0.000 2.318 310 Q HA 0.125 4.465 4.340 0.000 0.000 0.222 310 Q C 0.786 176.775 176.000 -0.017 0.000 1.003 310 Q CA -0.205 55.595 55.803 -0.006 0.000 0.936 310 Q CB 1.012 29.742 28.738 -0.014 0.000 1.204 310 Q HN 0.611 nan 8.270 nan 0.000 0.524 311 K N 0.566 120.945 120.400 -0.035 0.000 2.057 311 K HA -0.165 4.155 4.320 0.000 0.000 0.207 311 K C 1.740 178.303 176.600 -0.061 0.000 1.049 311 K CA 1.683 57.932 56.287 -0.062 0.000 0.931 311 K CB -0.036 32.417 32.500 -0.079 0.000 0.714 311 K HN 0.631 nan 8.250 nan 0.000 0.440 312 S N 0.850 116.521 115.700 -0.047 0.000 2.419 312 S HA -0.167 4.303 4.470 0.000 0.000 0.235 312 S C 1.328 175.906 174.600 -0.036 0.000 1.019 312 S CA 1.531 59.705 58.200 -0.042 0.000 0.982 312 S CB -0.308 62.871 63.200 -0.035 0.000 0.789 312 S HN 0.343 nan 8.310 nan 0.000 0.490 313 D N 1.125 121.507 120.400 -0.029 0.000 2.234 313 D HA 0.081 4.721 4.640 0.000 0.000 0.205 313 D C 1.823 178.117 176.300 -0.011 0.000 0.962 313 D CA 0.464 54.451 54.000 -0.021 0.000 0.855 313 D CB -0.167 40.622 40.800 -0.018 0.000 0.951 313 D HN 0.378 nan 8.370 nan 0.000 0.500 314 L N 0.608 121.818 121.223 -0.021 0.000 2.240 314 L HA -0.089 4.252 4.340 0.000 0.000 0.211 314 L C 2.053 178.899 176.870 -0.039 0.000 1.106 314 L CA 0.668 55.495 54.840 -0.021 0.000 0.793 314 L CB 0.070 42.081 42.059 -0.080 0.000 0.927 314 L HN -0.106 nan 8.230 nan 0.000 0.446 315 S N -0.588 115.080 115.700 -0.053 0.000 2.345 315 S HA -0.165 4.306 4.470 0.000 0.000 0.220 315 S C 1.792 176.378 174.600 -0.023 0.000 1.031 315 S CA 1.792 59.963 58.200 -0.048 0.000 0.996 315 S CB -0.341 62.829 63.200 -0.051 0.000 0.882 315 S HN 0.470 nan 8.310 nan 0.000 0.445 316 T N 3.242 117.783 114.554 -0.021 0.000 2.665 316 T HA -0.095 4.255 4.350 0.000 0.000 0.268 316 T C 1.731 176.429 174.700 -0.004 0.000 1.035 316 T CA 1.157 63.246 62.100 -0.018 0.000 1.151 316 T CB -0.563 68.291 68.868 -0.023 0.000 0.862 316 T HN 0.203 nan 8.240 nan 0.000 0.438 317 L N 1.023 122.253 121.223 0.011 0.000 1.970 317 L HA -0.131 4.209 4.340 0.000 0.000 0.212 317 L C 2.507 179.405 176.870 0.046 0.000 1.071 317 L CA 1.580 56.441 54.840 0.035 0.000 0.751 317 L CB -0.465 41.629 42.059 0.059 0.000 0.889 317 L HN 0.139 nan 8.230 nan 0.000 0.432 318 V N -0.058 119.884 119.914 0.046 0.000 2.568 318 V HA -0.292 3.828 4.120 0.000 0.000 0.253 318 V C 2.649 178.769 176.094 0.043 0.000 1.072 318 V CA 1.987 64.321 62.300 0.058 0.000 1.084 318 V CB -0.839 31.008 31.823 0.041 0.000 0.676 318 V HN 0.484 nan 8.190 nan 0.000 0.469 319 R N 0.201 120.714 120.500 0.021 0.000 2.062 319 R HA -0.057 4.283 4.340 0.000 0.000 0.229 319 R C 2.482 178.792 176.300 0.016 0.000 1.128 319 R CA 1.226 57.334 56.100 0.014 0.000 0.960 319 R CB -0.064 30.235 30.300 -0.002 0.000 0.855 319 R HN 0.412 nan 8.270 nan 0.000 0.432 320 R N -1.106 119.400 120.500 0.010 0.000 2.240 320 R HA 0.085 4.425 4.340 0.000 0.000 0.203 320 R C 0.162 176.476 176.300 0.024 0.000 1.011 320 R CA 0.326 56.429 56.100 0.005 0.000 1.007 320 R CB 0.411 30.702 30.300 -0.015 0.000 0.911 320 R HN 0.161 nan 8.270 nan 0.000 0.468 321 C N 1.589 120.915 119.300 0.043 0.000 3.188 321 C HA 0.262 4.722 4.460 0.000 0.000 0.230 321 C C -1.384 173.659 174.990 0.088 0.000 1.239 321 C CA -1.333 57.722 59.018 0.061 0.000 1.494 321 C CB 1.319 29.098 27.740 0.065 0.000 1.798 321 C HN 0.239 nan 8.230 nan 0.000 0.458 322 P HA -0.073 nan 4.420 nan 0.000 0.229 322 P C 0.675 178.106 177.300 0.217 0.000 1.160 322 P CA 1.241 64.428 63.100 0.145 0.000 0.777 322 P CB 0.271 32.055 31.700 0.140 0.000 0.814 323 N N 0.079 118.867 118.700 0.148 0.000 2.383 323 N HA 0.080 4.820 4.740 0.000 0.000 0.192 323 N C 0.717 176.307 175.510 0.133 0.000 1.141 323 N CA 0.067 53.186 53.050 0.114 0.000 0.851 323 N CB 0.029 38.519 38.487 0.005 0.000 0.976 323 N HN 0.292 nan 8.380 nan 0.000 0.465 324 L N 1.145 122.461 121.223 0.155 0.000 2.559 324 L HA -0.009 4.331 4.340 0.000 0.000 0.274 324 L C 1.369 178.342 176.870 0.171 0.000 1.205 324 L CA -0.101 54.831 54.840 0.153 0.000 0.907 324 L CB 0.838 42.983 42.059 0.142 0.000 1.153 324 L HN -0.112 nan 8.230 nan 0.000 0.490 325 V N 1.382 121.411 119.914 0.192 0.000 3.307 325 V HA 0.067 4.187 4.120 0.000 0.000 0.244 325 V C -0.102 176.067 176.094 0.125 0.000 1.196 325 V CA 0.284 62.693 62.300 0.182 0.000 1.132 325 V CB 0.001 31.983 31.823 0.264 0.000 0.875 325 V HN 0.688 nan 8.190 nan 0.000 0.468 326 H N 0.176 119.329 119.070 0.140 0.000 2.547 326 H HA 0.743 5.299 4.556 0.000 0.000 0.342 326 H C -1.156 174.223 175.328 0.085 0.000 1.048 326 H CA -0.465 55.667 56.048 0.140 0.000 1.204 326 H CB 1.977 31.814 29.762 0.125 0.000 1.493 326 H HN 0.084 nan 8.280 nan 0.000 0.511 327 L N 3.168 124.468 121.223 0.129 0.000 2.491 327 L HA 0.362 4.702 4.340 0.000 0.000 0.267 327 L C -1.359 175.538 176.870 0.044 0.000 0.971 327 L CA -0.460 54.429 54.840 0.081 0.000 0.857 327 L CB 1.558 43.630 42.059 0.022 0.000 1.226 327 L HN 0.603 nan 8.230 nan 0.000 0.408 328 D N 5.054 125.509 120.400 0.092 0.000 2.349 328 D HA 0.364 5.004 4.640 0.000 0.000 0.232 328 D C -0.046 176.302 176.300 0.079 0.000 1.071 328 D CA -0.049 53.999 54.000 0.080 0.000 0.832 328 D CB 1.359 42.227 40.800 0.114 0.000 1.086 328 D HN 0.680 nan 8.370 nan 0.000 0.504 329 L N 2.298 123.555 121.223 0.057 0.000 3.168 329 L HA 0.163 4.503 4.340 0.000 0.000 0.277 329 L C 0.602 177.486 176.870 0.022 0.000 1.245 329 L CA -0.288 54.595 54.840 0.070 0.000 1.035 329 L CB 0.566 42.711 42.059 0.143 0.000 1.399 329 L HN 0.158 nan 8.230 nan 0.000 0.580 330 S N 0.929 116.638 115.700 0.015 0.000 2.561 330 S HA -0.082 4.388 4.470 0.000 0.000 0.294 330 S C 0.570 175.121 174.600 -0.082 0.000 1.294 330 S CA 0.345 58.546 58.200 0.001 0.000 1.055 330 S CB 0.159 63.404 63.200 0.075 0.000 0.819 330 S HN 0.483 nan 8.310 nan 0.000 0.503 331 D N 0.244 120.581 120.400 -0.106 0.000 3.041 331 D HA -0.128 4.512 4.640 0.000 0.000 0.220 331 D C -0.636 175.566 176.300 -0.164 0.000 1.157 331 D CA 0.787 54.686 54.000 -0.168 0.000 0.876 331 D CB -1.562 39.106 40.800 -0.220 0.000 1.107 331 D HN 0.439 nan 8.370 nan 0.000 0.422 332 S N 0.510 116.152 115.700 -0.096 0.000 3.940 332 S HA 0.253 4.723 4.470 0.000 0.000 0.210 332 S C 1.786 176.376 174.600 -0.016 0.000 1.419 332 S CA -0.533 57.648 58.200 -0.032 0.000 0.912 332 S CB 1.269 64.485 63.200 0.028 0.000 1.489 332 S HN 0.136 nan 8.310 nan 0.000 0.469 333 V N 2.387 122.291 119.914 -0.017 0.000 2.363 333 V HA -0.293 3.827 4.120 0.000 0.000 0.254 333 V C 2.317 178.437 176.094 0.043 0.000 1.074 333 V CA 1.814 64.133 62.300 0.031 0.000 1.069 333 V CB -0.507 31.358 31.823 0.070 0.000 0.659 333 V HN 0.679 nan 8.190 nan 0.000 0.455 334 M N -1.181 118.437 119.600 0.030 0.000 2.200 334 M HA 0.057 4.537 4.480 0.000 0.000 0.265 334 M C 1.001 177.305 176.300 0.007 0.000 1.066 334 M CA 0.865 56.177 55.300 0.020 0.000 1.127 334 M CB -0.943 31.666 32.600 0.015 0.000 1.379 334 M HN 0.207 nan 8.290 nan 0.000 0.420 335 L N 1.651 122.881 121.223 0.013 0.000 2.559 335 L HA -0.060 4.280 4.340 0.000 0.000 0.274 335 L C 0.599 177.462 176.870 -0.011 0.000 1.205 335 L CA 0.560 55.403 54.840 0.005 0.000 0.907 335 L CB -0.217 41.878 42.059 0.060 0.000 1.153 335 L HN 0.191 nan 8.230 nan 0.000 0.490 336 K N 2.016 122.367 120.400 -0.082 0.000 2.316 336 K HA 0.220 4.540 4.320 0.000 0.000 0.234 336 K C 0.932 177.316 176.600 -0.360 0.000 1.054 336 K CA -0.852 55.347 56.287 -0.147 0.000 0.879 336 K CB 0.823 33.240 32.500 -0.138 0.000 1.252 336 K HN 0.563 nan 8.250 nan 0.000 0.471 337 N N 1.049 119.410 118.700 -0.564 0.000 2.519 337 N HA -0.171 4.569 4.740 0.000 0.000 0.186 337 N C 0.406 175.282 175.510 -1.058 0.000 1.062 337 N CA 1.268 53.491 53.050 -1.377 0.000 0.910 337 N CB -0.255 37.670 38.487 -0.938 0.000 0.958 337 N HN 0.574 nan 8.380 nan 0.000 0.445 338 D N -0.354 119.738 120.400 -0.514 0.000 2.338 338 D HA -0.008 4.632 4.640 0.000 0.000 0.239 338 D C 0.855 176.971 176.300 -0.306 0.000 1.095 338 D CA -0.215 53.590 54.000 -0.326 0.000 0.888 338 D CB -0.806 39.874 40.800 -0.199 0.000 0.899 338 D HN 0.278 nan 8.370 nan 0.000 0.525 339 C N -0.582 118.495 119.300 -0.372 0.000 2.611 339 C HA 0.155 4.615 4.460 0.000 0.000 0.282 339 C C 2.009 176.721 174.990 -0.463 0.000 1.321 339 C CA -0.471 58.324 59.018 -0.373 0.000 1.747 339 C CB -0.993 26.547 27.740 -0.333 0.000 2.124 339 C HN 0.191 nan 8.230 nan 0.000 0.531 340 F N 2.968 122.587 119.950 -0.551 0.000 2.236 340 F HA -0.212 4.315 4.527 0.000 0.000 0.302 340 F C 2.542 177.550 175.800 -1.319 0.000 1.073 340 F CA 1.451 59.000 58.000 -0.751 0.000 1.336 340 F CB -1.508 37.201 39.000 -0.486 0.000 1.040 340 F HN 0.523 nan 8.300 nan 0.000 0.507 341 Q N -0.366 119.100 119.800 -0.556 0.000 2.436 341 Q HA -0.155 4.185 4.340 0.000 0.000 0.209 341 Q C 1.503 177.374 176.000 -0.214 0.000 0.965 341 Q CA 1.318 56.947 55.803 -0.290 0.000 0.910 341 Q CB -0.300 28.410 28.738 -0.047 0.000 0.980 341 Q HN 0.266 nan 8.270 nan 0.000 0.491 342 E N 0.582 120.566 120.200 -0.359 0.000 2.166 342 E HA 0.077 4.427 4.350 0.000 0.000 0.192 342 E C 1.245 177.768 176.600 -0.128 0.000 0.967 342 E CA 0.606 56.858 56.400 -0.247 0.000 0.840 342 E CB -0.073 29.420 29.700 -0.345 0.000 0.795 342 E HN 0.437 nan 8.360 nan 0.000 0.470 343 F N -0.542 119.319 119.950 -0.149 0.000 2.216 343 F HA -0.123 4.404 4.527 0.000 0.000 0.300 343 F C 1.655 177.485 175.800 0.050 0.000 1.085 343 F CA 0.401 58.349 58.000 -0.088 0.000 1.326 343 F CB -0.184 38.713 39.000 -0.171 0.000 1.027 343 F HN 0.058 nan 8.300 nan 0.000 0.497 344 F N 0.115 120.167 119.950 0.170 0.000 2.269 344 F HA -0.202 4.325 4.527 0.000 0.000 0.301 344 F C 2.053 177.875 175.800 0.037 0.000 1.082 344 F CA 0.445 58.492 58.000 0.079 0.000 1.360 344 F CB -0.453 38.584 39.000 0.061 0.000 1.041 344 F HN 0.007 nan 8.300 nan 0.000 0.512 345 Q N 0.600 120.530 119.800 0.217 0.000 2.415 345 Q HA 0.083 4.423 4.340 0.000 0.000 0.206 345 Q C -0.154 175.900 176.000 0.089 0.000 0.946 345 Q CA 0.250 56.124 55.803 0.118 0.000 0.951 345 Q CB 0.124 28.909 28.738 0.079 0.000 1.026 345 Q HN 0.424 nan 8.270 nan 0.000 0.510 346 L N 1.403 122.694 121.223 0.113 0.000 2.276 346 L HA 0.277 4.617 4.340 0.000 0.000 0.286 346 L C 0.454 177.318 176.870 -0.010 0.000 1.024 346 L CA -0.471 54.421 54.840 0.087 0.000 0.826 346 L CB 0.998 43.141 42.059 0.140 0.000 1.211 346 L HN 0.075 nan 8.230 nan 0.000 0.422 347 N N 2.033 120.628 118.700 -0.175 0.000 2.322 347 N HA 0.040 4.780 4.740 0.000 0.000 0.194 347 N C 0.161 175.251 175.510 -0.700 0.000 1.126 347 N CA 0.538 53.322 53.050 -0.444 0.000 0.845 347 N CB 0.504 38.649 38.487 -0.569 0.000 0.976 347 N HN 0.604 nan 8.380 nan 0.000 0.475 348 Y N -0.489 119.823 120.300 0.020 0.000 2.610 348 Y HA 0.265 4.815 4.550 0.000 0.000 0.254 348 Y C 0.228 176.118 175.900 -0.017 0.000 1.110 348 Y CA -0.836 57.268 58.100 0.006 0.000 1.238 348 Y CB 0.546 39.020 38.460 0.024 0.000 1.322 348 Y HN -0.094 nan 8.280 nan 0.000 0.547 349 L N 3.118 124.379 121.223 0.064 0.000 2.500 349 L HA 0.089 4.429 4.340 0.000 0.000 0.272 349 L C 0.895 177.696 176.870 -0.115 0.000 1.149 349 L CA 0.903 55.738 54.840 -0.009 0.000 0.897 349 L CB 0.597 42.648 42.059 -0.014 0.000 1.178 349 L HN 0.457 nan 8.230 nan 0.000 0.473 350 Q N 2.303 121.954 119.800 -0.249 0.000 2.157 350 Q HA 0.264 4.604 4.340 0.000 0.000 0.235 350 Q C -0.745 174.734 176.000 -0.868 0.000 0.803 350 Q CA -0.174 55.337 55.803 -0.486 0.000 0.967 350 Q CB 0.481 28.923 28.738 -0.493 0.000 1.150 350 Q HN 0.749 nan 8.270 nan 0.000 0.482 351 H N 0.538 119.461 119.070 -0.245 0.000 2.924 351 H HA 0.596 5.152 4.556 0.000 0.000 0.333 351 H C -1.972 173.233 175.328 -0.205 0.000 0.979 351 H CA -0.700 55.190 56.048 -0.263 0.000 1.326 351 H CB 2.202 31.681 29.762 -0.473 0.000 1.600 351 H HN 0.079 nan 8.280 nan 0.000 0.520 352 L N 1.961 123.115 121.223 -0.116 0.000 2.401 352 L HA 0.703 5.043 4.340 0.000 0.000 0.266 352 L C -0.949 175.838 176.870 -0.138 0.000 0.991 352 L CA -0.196 54.523 54.840 -0.203 0.000 0.818 352 L CB 2.316 44.127 42.059 -0.413 0.000 1.321 352 L HN 0.555 nan 8.230 nan 0.000 0.413 353 S N 4.811 120.447 115.700 -0.106 0.000 2.561 353 S HA 0.659 5.129 4.470 0.000 0.000 0.303 353 S C -0.068 174.508 174.600 -0.040 0.000 1.110 353 S CA -0.362 57.812 58.200 -0.043 0.000 1.034 353 S CB 1.220 64.438 63.200 0.030 0.000 1.010 353 S HN 0.639 nan 8.310 nan 0.000 0.482 354 L N 1.673 122.877 121.223 -0.031 0.000 3.358 354 L HA 0.271 4.611 4.340 0.000 0.000 0.301 354 L C 0.246 177.111 176.870 -0.007 0.000 1.276 354 L CA -0.134 54.706 54.840 0.000 0.000 1.028 354 L CB 0.719 42.793 42.059 0.024 0.000 1.421 354 L HN 0.460 nan 8.230 nan 0.000 0.604 355 S N 0.700 116.411 115.700 0.018 0.000 2.558 355 S HA 0.070 4.540 4.470 0.000 0.000 0.291 355 S C 0.993 175.558 174.600 -0.059 0.000 1.306 355 S CA 0.121 58.347 58.200 0.043 0.000 1.056 355 S CB 0.326 63.624 63.200 0.163 0.000 0.836 355 S HN 0.449 nan 8.310 nan 0.000 0.504 356 R N -0.758 119.652 120.500 -0.150 0.000 3.863 356 R HA -0.183 4.157 4.340 0.000 0.000 0.313 356 R C -0.701 175.113 176.300 -0.810 0.000 1.202 356 R CA 0.604 56.371 56.100 -0.556 0.000 0.852 356 R CB -2.440 27.669 30.300 -0.318 0.000 1.292 356 R HN 0.597 nan 8.270 nan 0.000 0.519 357 C N 1.277 120.346 119.300 -0.385 0.000 2.183 357 C HA 0.183 4.643 4.460 0.000 0.000 0.409 357 C C 1.605 176.513 174.990 -0.136 0.000 1.022 357 C CA -0.596 58.295 59.018 -0.212 0.000 1.367 357 C CB -1.380 26.344 27.740 -0.027 0.000 1.650 357 C HN 0.399 nan 8.230 nan 0.000 0.499 358 Y N -0.141 120.192 120.300 0.056 0.000 2.384 358 Y HA -0.167 4.383 4.550 0.000 0.000 0.289 358 Y C 1.683 177.604 175.900 0.035 0.000 1.152 358 Y CA 0.803 58.931 58.100 0.046 0.000 1.258 358 Y CB -0.102 38.382 38.460 0.040 0.000 0.979 358 Y HN 0.558 nan 8.280 nan 0.000 0.549 359 D N 0.048 120.535 120.400 0.145 0.000 2.328 359 D HA 0.127 4.767 4.640 0.000 0.000 0.221 359 D C -0.202 176.125 176.300 0.046 0.000 1.072 359 D CA 0.380 54.429 54.000 0.082 0.000 0.850 359 D CB 0.033 40.863 40.800 0.050 0.000 0.922 359 D HN 0.241 nan 8.370 nan 0.000 0.516 360 I N 1.811 122.423 120.570 0.071 0.000 2.307 360 I HA 0.176 4.346 4.170 0.000 0.000 0.287 360 I C 0.145 176.315 176.117 0.088 0.000 1.054 360 I CA -0.599 60.745 61.300 0.073 0.000 1.218 360 I CB 0.937 39.039 38.000 0.171 0.000 1.398 360 I HN -0.212 nan 8.210 nan 0.000 0.475 361 I N 8.918 129.518 120.570 0.051 0.000 2.741 361 I HA -0.036 4.134 4.170 0.000 0.000 0.288 361 I C -1.141 175.026 176.117 0.083 0.000 1.192 361 I CA -0.982 60.352 61.300 0.057 0.000 1.426 361 I CB 0.313 38.330 38.000 0.028 0.000 1.367 361 I HN 0.368 nan 8.210 nan 0.000 0.563 362 P HA -0.225 nan 4.420 nan 0.000 0.218 362 P C 0.968 178.313 177.300 0.075 0.000 1.150 362 P CA 1.366 64.510 63.100 0.073 0.000 0.841 362 P CB 0.239 31.971 31.700 0.054 0.000 0.784 363 E N -1.336 118.905 120.200 0.069 0.000 2.072 363 E HA -0.124 4.226 4.350 0.000 0.000 0.190 363 E C 2.050 178.714 176.600 0.108 0.000 0.982 363 E CA 1.762 58.204 56.400 0.070 0.000 0.803 363 E CB -1.666 28.065 29.700 0.051 0.000 0.755 363 E HN 0.364 nan 8.360 nan 0.000 0.453 364 T N -0.379 114.253 114.554 0.129 0.000 2.869 364 T HA -0.165 4.185 4.350 0.000 0.000 0.270 364 T C 1.834 176.765 174.700 0.386 0.000 1.082 364 T CA 0.835 63.057 62.100 0.204 0.000 1.123 364 T CB -0.461 68.469 68.868 0.102 0.000 0.856 364 T HN 0.086 nan 8.240 nan 0.000 0.499 365 L N -0.293 121.106 121.223 0.294 0.000 2.263 365 L HA -0.026 4.314 4.340 0.000 0.000 0.216 365 L C 2.499 179.434 176.870 0.107 0.000 1.111 365 L CA 0.576 55.530 54.840 0.190 0.000 0.773 365 L CB -0.637 41.471 42.059 0.081 0.000 0.906 365 L HN 0.285 nan 8.230 nan 0.000 0.439 366 L N -0.027 121.272 121.223 0.126 0.000 2.141 366 L HA -0.189 4.151 4.340 0.000 0.000 0.209 366 L C 2.291 179.237 176.870 0.126 0.000 1.094 366 L CA 1.658 56.552 54.840 0.091 0.000 0.763 366 L CB -0.433 41.673 42.059 0.080 0.000 0.908 366 L HN 0.229 nan 8.230 nan 0.000 0.437 367 E N -0.516 119.816 120.200 0.220 0.000 2.209 367 E HA -0.217 4.133 4.350 0.000 0.000 0.196 367 E C 1.998 178.781 176.600 0.306 0.000 0.993 367 E CA 1.041 57.629 56.400 0.312 0.000 0.819 367 E CB -0.291 29.738 29.700 0.548 0.000 0.745 367 E HN 0.516 nan 8.360 nan 0.000 0.477 368 L N 0.382 121.679 121.223 0.123 0.000 2.642 368 L HA -0.049 4.291 4.340 0.000 0.000 0.236 368 L C 2.088 179.022 176.870 0.107 0.000 1.169 368 L CA 0.303 55.174 54.840 0.053 0.000 0.851 368 L CB -0.368 41.565 42.059 -0.211 0.000 0.968 368 L HN 0.192 nan 8.230 nan 0.000 0.453 369 G N -0.842 108.022 108.800 0.106 0.000 2.744 369 G HA2 -0.115 3.845 3.960 0.000 0.000 0.211 369 G HA3 -0.115 3.845 3.960 0.000 0.000 0.211 369 G C 1.380 176.280 174.900 0.000 0.000 1.143 369 G CA -0.083 45.085 45.100 0.114 0.000 0.788 369 G HN 0.251 nan 8.290 nan 0.000 0.534 370 E N 0.581 120.744 120.200 -0.061 0.000 2.150 370 E HA -0.019 4.331 4.350 0.000 0.000 0.193 370 E C 1.075 177.523 176.600 -0.253 0.000 0.985 370 E CA 0.176 56.383 56.400 -0.321 0.000 0.814 370 E CB -0.012 29.105 29.700 -0.972 0.000 0.752 370 E HN 0.442 nan 8.360 nan 0.000 0.466 371 I N 3.294 123.842 120.570 -0.037 0.000 2.483 371 I HA -0.018 4.153 4.170 0.000 0.000 0.291 371 I C -1.474 174.600 176.117 -0.071 0.000 1.112 371 I CA -1.179 60.133 61.300 0.020 0.000 1.350 371 I CB 0.512 38.585 38.000 0.122 0.000 1.419 371 I HN -0.154 nan 8.210 nan 0.000 0.523 372 P HA -0.145 nan 4.420 nan 0.000 0.216 372 P C 1.574 178.789 177.300 -0.141 0.000 1.153 372 P CA 1.247 64.250 63.100 -0.161 0.000 0.848 372 P CB 0.065 31.680 31.700 -0.143 0.000 0.787 373 T N -3.092 111.399 114.554 -0.105 0.000 2.995 373 T HA -0.016 4.334 4.350 0.000 0.000 0.269 373 T C 0.805 175.445 174.700 -0.100 0.000 1.091 373 T CA -0.052 61.995 62.100 -0.089 0.000 1.128 373 T CB -1.015 67.809 68.868 -0.074 0.000 0.891 373 T HN -0.135 nan 8.240 nan 0.000 0.492 374 L N 2.025 123.196 121.223 -0.087 0.000 2.601 374 L HA 0.136 4.476 4.340 0.000 0.000 0.277 374 L C 1.062 177.902 176.870 -0.050 0.000 1.219 374 L CA 0.470 55.251 54.840 -0.099 0.000 0.915 374 L CB 0.344 42.379 42.059 -0.040 0.000 1.160 374 L HN -0.005 nan 8.230 nan 0.000 0.494 375 K N 2.034 122.330 120.400 -0.173 0.000 2.399 375 K HA 0.239 4.559 4.320 0.000 0.000 0.196 375 K C 0.209 176.774 176.600 -0.058 0.000 1.117 375 K CA 0.831 57.061 56.287 -0.094 0.000 0.965 375 K CB 0.447 32.861 32.500 -0.143 0.000 0.983 375 K HN 0.790 nan 8.250 nan 0.000 0.531 376 T N -0.887 113.616 114.554 -0.085 0.000 2.900 376 T HA 0.632 4.982 4.350 0.000 0.000 0.303 376 T C -1.228 173.432 174.700 -0.066 0.000 1.142 376 T CA -0.909 61.184 62.100 -0.011 0.000 1.007 376 T CB 1.902 70.862 68.868 0.154 0.000 1.156 376 T HN -0.068 nan 8.240 nan 0.000 0.490 377 L N 1.511 122.677 121.223 -0.094 0.000 2.436 377 L HA 0.624 4.964 4.340 0.000 0.000 0.268 377 L C -1.514 175.261 176.870 -0.158 0.000 0.974 377 L CA -0.435 54.323 54.840 -0.136 0.000 0.826 377 L CB 2.249 44.207 42.059 -0.168 0.000 1.291 377 L HN 0.708 nan 8.230 nan 0.000 0.406 378 Q N 5.269 124.985 119.800 -0.139 0.000 2.357 378 Q HA 0.553 4.893 4.340 0.000 0.000 0.266 378 Q C -0.808 175.091 176.000 -0.169 0.000 1.021 378 Q CA -0.390 55.312 55.803 -0.169 0.000 0.784 378 Q CB 2.276 31.038 28.738 0.040 0.000 1.243 378 Q HN 0.570 nan 8.270 nan 0.000 0.465 379 V N -0.261 119.455 119.914 -0.330 0.000 2.464 379 V HA 0.498 4.618 4.120 0.000 0.000 0.255 379 V C -0.448 175.510 176.094 -0.226 0.000 0.946 379 V CA -0.741 61.444 62.300 -0.192 0.000 0.988 379 V CB -0.554 31.181 31.823 -0.146 0.000 1.210 379 V HN 0.378 nan 8.190 nan 0.000 0.523 380 F N 1.718 121.624 119.950 -0.074 0.000 2.371 380 F HA 0.735 5.262 4.527 0.000 0.000 0.329 380 F C 1.661 177.458 175.800 -0.004 0.000 1.107 380 F CA 0.920 58.887 58.000 -0.055 0.000 1.137 380 F CB 1.413 40.355 39.000 -0.098 0.000 1.214 380 F HN 0.634 nan 8.300 nan 0.000 0.536 381 G N 1.656 110.605 108.800 0.248 0.000 2.189 381 G HA2 -0.324 3.636 3.960 0.000 0.000 0.267 381 G HA3 -0.324 3.636 3.960 0.000 0.000 0.267 381 G C 0.496 175.544 174.900 0.245 0.000 0.975 381 G CA 0.736 45.976 45.100 0.233 0.000 0.644 381 G HN 0.940 nan 8.290 nan 0.000 0.537 382 I N -3.723 116.940 120.570 0.156 0.000 4.541 382 I HA 0.575 4.745 4.170 0.000 0.000 0.337 382 I C -0.270 175.902 176.117 0.091 0.000 1.338 382 I CA -0.446 60.948 61.300 0.158 0.000 1.244 382 I CB 0.970 39.048 38.000 0.130 0.000 1.417 382 I HN -0.068 nan 8.210 nan 0.000 0.501 383 V N 3.265 123.212 119.914 0.055 0.000 2.407 383 V HA 0.508 4.628 4.120 0.000 0.000 0.291 383 V C -2.277 173.832 176.094 0.025 0.000 1.018 383 V CA -1.374 60.940 62.300 0.023 0.000 0.842 383 V CB 1.269 33.075 31.823 -0.029 0.000 0.996 383 V HN 0.063 nan 8.190 nan 0.000 0.426 384 P HA 0.096 nan 4.420 nan 0.000 0.266 384 P C 0.664 177.974 177.300 0.016 0.000 1.195 384 P CA -0.034 63.082 63.100 0.028 0.000 0.768 384 P CB 0.606 32.321 31.700 0.025 0.000 0.838 385 D N 2.291 122.704 120.400 0.021 0.000 2.203 385 D HA -0.144 4.496 4.640 0.000 0.000 0.199 385 D C 1.978 178.281 176.300 0.006 0.000 0.997 385 D CA 1.869 55.878 54.000 0.014 0.000 0.863 385 D CB -0.256 40.557 40.800 0.023 0.000 0.928 385 D HN 0.569 nan 8.370 nan 0.000 0.458 386 G N 0.422 109.227 108.800 0.008 0.000 2.404 386 G HA2 -0.217 3.743 3.960 0.000 0.000 0.214 386 G HA3 -0.217 3.743 3.960 0.000 0.000 0.214 386 G C 1.694 176.594 174.900 0.001 0.000 1.189 386 G CA 1.599 46.702 45.100 0.005 0.000 0.789 386 G HN 0.379 nan 8.290 nan 0.000 0.533 387 T N -0.496 114.060 114.554 0.004 0.000 3.007 387 T HA -0.002 4.348 4.350 0.000 0.000 0.270 387 T C 2.247 176.941 174.700 -0.011 0.000 1.107 387 T CA 1.192 63.293 62.100 0.002 0.000 1.118 387 T CB -0.083 68.791 68.868 0.011 0.000 0.889 387 T HN 0.082 nan 8.240 nan 0.000 0.506 388 L N 0.587 121.799 121.223 -0.019 0.000 2.072 388 L HA 0.186 4.526 4.340 0.000 0.000 0.205 388 L C 2.506 179.350 176.870 -0.043 0.000 1.079 388 L CA 1.692 56.506 54.840 -0.042 0.000 0.752 388 L CB -0.831 41.196 42.059 -0.053 0.000 0.906 388 L HN 0.106 nan 8.230 nan 0.000 0.436 389 Q N -0.766 119.017 119.800 -0.028 0.000 2.297 389 Q HA 0.008 4.348 4.340 0.000 0.000 0.204 389 Q C 2.074 178.060 176.000 -0.024 0.000 0.962 389 Q CA 1.247 57.035 55.803 -0.026 0.000 0.879 389 Q CB -0.183 28.547 28.738 -0.014 0.000 0.947 389 Q HN 0.535 nan 8.270 nan 0.000 0.462 390 L N -0.960 120.253 121.223 -0.018 0.000 2.179 390 L HA -0.084 4.256 4.340 0.000 0.000 0.208 390 L C 1.851 178.709 176.870 -0.020 0.000 1.096 390 L CA 0.301 55.133 54.840 -0.013 0.000 0.779 390 L CB -0.332 41.725 42.059 -0.004 0.000 0.922 390 L HN 0.253 nan 8.230 nan 0.000 0.443 391 L N 0.253 121.459 121.223 -0.028 0.000 2.083 391 L HA -0.179 4.161 4.340 0.000 0.000 0.209 391 L C 2.400 179.231 176.870 -0.064 0.000 1.083 391 L CA 1.789 56.606 54.840 -0.039 0.000 0.752 391 L CB -0.458 41.573 42.059 -0.047 0.000 0.899 391 L HN 0.098 nan 8.230 nan 0.000 0.433 392 K N -0.894 119.465 120.400 -0.068 0.000 2.217 392 K HA -0.090 4.230 4.320 0.000 0.000 0.202 392 K C 1.865 178.425 176.600 -0.066 0.000 1.051 392 K CA 0.883 57.121 56.287 -0.082 0.000 0.952 392 K CB -0.014 32.444 32.500 -0.070 0.000 0.736 392 K HN 0.322 nan 8.250 nan 0.000 0.453 393 E N 0.998 121.173 120.200 -0.042 0.000 2.028 393 E HA -0.163 4.187 4.350 0.000 0.000 0.191 393 E C 2.137 178.723 176.600 -0.023 0.000 0.988 393 E CA 1.303 57.687 56.400 -0.026 0.000 0.799 393 E CB -0.328 29.363 29.700 -0.015 0.000 0.755 393 E HN 0.278 nan 8.360 nan 0.000 0.447 394 A N 1.367 124.174 122.820 -0.021 0.000 1.877 394 A HA -0.089 4.231 4.320 0.000 0.000 0.216 394 A C 1.730 179.309 177.584 -0.007 0.000 1.186 394 A CA 0.931 52.965 52.037 -0.006 0.000 0.620 394 A CB -0.416 18.585 19.000 0.002 0.000 0.822 394 A HN 0.171 nan 8.150 nan 0.000 0.443 395 L N 0.737 121.916 121.223 -0.074 0.000 2.701 395 L HA 0.219 4.559 4.340 0.000 0.000 0.237 395 L C -1.642 175.043 176.870 -0.309 0.000 1.204 395 L CA -1.326 53.389 54.840 -0.208 0.000 1.109 395 L CB 0.769 42.639 42.059 -0.315 0.000 1.409 395 L HN 0.232 nan 8.230 nan 0.000 0.428 396 P HA -0.197 nan 4.420 nan 0.000 0.222 396 P C 1.018 178.265 177.300 -0.089 0.000 1.147 396 P CA 1.454 64.505 63.100 -0.081 0.000 0.790 396 P CB -0.010 31.687 31.700 -0.006 0.000 0.780 397 H N -1.979 117.075 119.070 -0.026 0.000 2.529 397 H HA 0.203 4.759 4.556 0.000 0.000 0.277 397 H C 1.133 176.440 175.328 -0.035 0.000 0.999 397 H CA -0.090 55.941 56.048 -0.029 0.000 1.256 397 H CB -1.004 28.737 29.762 -0.035 0.000 1.402 397 H HN 0.078 nan 8.280 nan 0.000 0.566 398 L N 0.348 121.248 121.223 -0.538 0.000 2.431 398 L HA 0.318 4.658 4.340 0.000 0.000 0.260 398 L C -0.222 176.548 176.870 -0.166 0.000 1.098 398 L CA -1.003 53.647 54.840 -0.317 0.000 0.800 398 L CB 1.297 43.114 42.059 -0.404 0.000 1.210 398 L HN 0.171 nan 8.230 nan 0.000 0.465 399 Q N 1.556 121.292 119.800 -0.108 0.000 2.454 399 Q HA 0.500 4.840 4.340 0.000 0.000 0.255 399 Q C -1.207 174.737 176.000 -0.094 0.000 1.034 399 Q CA 0.040 55.803 55.803 -0.066 0.000 0.736 399 Q CB 0.974 29.707 28.738 -0.009 0.000 1.210 399 Q HN 0.356 nan 8.270 nan 0.000 0.500 400 I N 2.442 122.935 120.570 -0.128 0.000 2.428 400 I HA 0.309 4.480 4.170 0.000 0.000 0.296 400 I C 0.190 176.161 176.117 -0.243 0.000 0.985 400 I CA -0.938 60.251 61.300 -0.185 0.000 1.260 400 I CB 1.247 39.133 38.000 -0.190 0.000 1.389 400 I HN 0.603 nan 8.210 nan 0.000 0.484 401 N N 3.045 121.486 118.700 -0.430 0.000 2.707 401 N HA -0.198 4.542 4.740 0.000 0.000 0.253 401 N C 0.795 176.193 175.510 -0.187 0.000 0.998 401 N CA 1.050 53.611 53.050 -0.815 0.000 0.751 401 N CB -0.983 36.802 38.487 -1.170 0.000 0.920 401 N HN 0.921 nan 8.380 nan 0.000 0.539 402 C N -2.953 116.330 119.300 -0.028 0.000 2.674 402 C HA 0.350 4.810 4.460 0.000 0.000 0.276 402 C C 1.128 176.219 174.990 0.169 0.000 1.300 402 C CA 0.237 59.303 59.018 0.080 0.000 1.732 402 C CB -0.559 27.205 27.740 0.040 0.000 2.076 402 C HN 0.545 nan 8.230 nan 0.000 0.548 403 S N -0.665 115.143 115.700 0.181 0.000 2.557 403 S HA 0.540 5.010 4.470 0.000 0.000 0.291 403 S C -0.520 174.089 174.600 0.015 0.000 1.116 403 S CA -0.322 57.976 58.200 0.163 0.000 0.992 403 S CB 0.722 64.003 63.200 0.135 0.000 1.028 403 S HN 0.442 nan 8.310 nan 0.000 0.484 404 H N 1.192 120.168 119.070 -0.156 0.000 2.547 404 H HA 0.422 4.978 4.556 0.000 0.000 0.272 404 H C -0.683 174.127 175.328 -0.864 0.000 0.971 404 H CA 0.545 56.190 56.048 -0.671 0.000 1.245 404 H CB 0.147 29.320 29.762 -0.981 0.000 1.440 404 H HN 0.565 nan 8.280 nan 0.000 0.540 405 F N -0.516 119.472 119.950 0.063 0.000 2.508 405 F HA 0.314 4.841 4.527 0.000 0.000 0.325 405 F C 0.703 176.528 175.800 0.040 0.000 1.090 405 F CA -1.205 56.813 58.000 0.030 0.000 0.945 405 F CB 1.444 40.446 39.000 0.003 0.000 1.156 405 F HN -0.263 nan 8.300 nan 0.000 0.463 406 T N 0.019 114.689 114.554 0.193 0.000 2.918 406 T HA 0.242 4.592 4.350 0.000 0.000 0.302 406 T C 1.011 175.791 174.700 0.133 0.000 1.045 406 T CA 0.302 62.491 62.100 0.149 0.000 1.114 406 T CB 0.595 69.549 68.868 0.142 0.000 0.965 406 T HN 0.878 nan 8.240 nan 0.000 0.540 407 T N 1.990 116.600 114.554 0.093 0.000 3.001 407 T HA 0.305 4.655 4.350 0.000 0.000 0.251 407 T C 1.044 175.769 174.700 0.043 0.000 1.040 407 T CA -0.274 61.858 62.100 0.053 0.000 0.985 407 T CB -0.270 68.614 68.868 0.027 0.000 1.011 407 T HN 0.628 nan 8.240 nan 0.000 0.509 408 I N 2.850 123.447 120.570 0.045 0.000 2.978 408 I HA 0.089 4.259 4.170 0.000 0.000 0.293 408 I C 1.250 177.433 176.117 0.110 0.000 1.218 408 I CA 0.848 62.174 61.300 0.044 0.000 1.393 408 I CB -0.475 37.569 38.000 0.074 0.000 1.394 408 I HN 0.571 nan 8.210 nan 0.000 0.541 409 A N 4.801 127.715 122.820 0.156 0.000 2.872 409 A HA -0.195 4.125 4.320 0.000 0.000 0.273 409 A C 0.437 178.233 177.584 0.353 0.000 1.442 409 A CA 0.553 52.770 52.037 0.300 0.000 0.801 409 A CB -1.301 17.831 19.000 0.220 0.000 1.031 409 A HN 0.667 nan 8.150 nan 0.000 0.582 410 R N -1.125 119.490 120.500 0.192 0.000 2.196 410 R HA 0.376 4.716 4.340 0.000 0.000 0.340 410 R C -1.681 174.334 176.300 -0.476 0.000 1.043 410 R CA -2.164 53.900 56.100 -0.061 0.000 0.883 410 R CB 0.340 30.601 30.300 -0.065 0.000 1.078 410 R HN 0.238 nan 8.270 nan 0.000 0.462 411 P HA -0.154 nan 4.420 nan 0.000 0.216 411 P C 0.190 176.925 177.300 -0.942 0.000 1.154 411 P CA 1.688 63.732 63.100 -1.761 0.000 0.865 411 P CB 0.328 31.334 31.700 -1.156 0.000 0.789 412 T N -3.685 110.553 114.554 -0.526 0.000 2.909 412 T HA 0.655 5.005 4.350 0.000 0.000 0.299 412 T C -0.739 173.827 174.700 -0.224 0.000 1.073 412 T CA -0.813 61.092 62.100 -0.325 0.000 0.999 412 T CB 1.417 70.126 68.868 -0.263 0.000 1.098 412 T HN -0.207 nan 8.240 nan 0.000 0.477 413 I N 2.279 122.752 120.570 -0.161 0.000 2.448 413 I HA 0.676 4.846 4.170 0.000 0.000 0.281 413 I C 0.673 176.724 176.117 -0.110 0.000 1.027 413 I CA -0.244 60.984 61.300 -0.119 0.000 1.111 413 I CB 0.941 38.900 38.000 -0.069 0.000 1.236 413 I HN 1.309 nan 8.210 nan 0.000 0.452 414 G N 5.201 113.920 108.800 -0.135 0.000 2.347 414 G HA2 -0.050 3.910 3.960 0.000 0.000 0.341 414 G HA3 -0.050 3.910 3.960 0.000 0.000 0.341 414 G C -1.899 172.924 174.900 -0.128 0.000 1.287 414 G CA -0.964 44.063 45.100 -0.121 0.000 0.984 414 G HN 0.450 nan 8.290 nan 0.000 0.526 415 N N 0.516 119.153 118.700 -0.106 0.000 2.269 415 N HA 0.557 5.298 4.740 0.000 0.000 0.304 415 N C 0.596 176.061 175.510 -0.076 0.000 1.072 415 N CA -0.078 52.913 53.050 -0.098 0.000 0.802 415 N CB 2.138 40.568 38.487 -0.095 0.000 1.348 415 N HN 1.133 nan 8.380 nan 0.000 0.484 416 K N -0.083 120.275 120.400 -0.071 0.000 3.547 416 K HA -0.169 4.151 4.320 0.000 0.000 0.309 416 K C -0.457 176.108 176.600 -0.059 0.000 1.324 416 K CA 1.359 57.610 56.287 -0.058 0.000 0.988 416 K CB -0.348 32.122 32.500 -0.049 0.000 1.261 416 K HN 0.428 nan 8.250 nan 0.000 0.444 417 K N 1.081 121.439 120.400 -0.070 0.000 2.618 417 K HA 0.119 4.439 4.320 0.000 0.000 0.207 417 K C 0.238 176.787 176.600 -0.085 0.000 1.058 417 K CA 0.323 56.568 56.287 -0.070 0.000 1.086 417 K CB -0.261 32.198 32.500 -0.069 0.000 0.827 417 K HN 0.607 nan 8.250 nan 0.000 0.481 418 N N 0.380 119.027 118.700 -0.088 0.000 2.204 418 N HA -0.136 4.604 4.740 0.000 0.000 0.232 418 N C 0.221 175.675 175.510 -0.093 0.000 1.340 418 N CA -0.458 52.532 53.050 -0.101 0.000 0.883 418 N CB 0.233 38.666 38.487 -0.090 0.000 1.109 418 N HN 0.100 nan 8.380 nan 0.000 0.470 419 Q N -0.872 118.868 119.800 -0.101 0.000 2.411 419 Q HA -0.283 4.057 4.340 0.000 0.000 0.305 419 Q C -0.562 175.393 176.000 -0.074 0.000 1.273 419 Q CA 1.287 57.039 55.803 -0.084 0.000 0.895 419 Q CB -1.146 27.554 28.738 -0.064 0.000 1.198 419 Q HN 0.817 nan 8.270 nan 0.000 0.470 420 E N 0.406 120.551 120.200 -0.093 0.000 2.995 420 E HA 0.206 4.556 4.350 0.000 0.000 0.203 420 E C 0.222 176.769 176.600 -0.089 0.000 0.980 420 E CA -0.344 56.013 56.400 -0.072 0.000 1.172 420 E CB 0.211 29.870 29.700 -0.067 0.000 1.088 420 E HN 0.566 nan 8.360 nan 0.000 0.463 421 I N 2.279 122.782 120.570 -0.112 0.000 3.492 421 I HA -0.245 3.925 4.170 0.000 0.000 0.310 421 I C -0.332 175.812 176.117 0.045 0.000 1.254 421 I CA 0.828 62.036 61.300 -0.152 0.000 1.378 421 I CB -0.199 37.769 38.000 -0.054 0.000 1.457 421 I HN 0.564 nan 8.210 nan 0.000 0.524 422 W N 6.500 127.791 121.300 -0.016 0.000 6.111 422 W HA -0.245 4.415 4.660 0.000 0.000 0.409 422 W C 1.288 177.789 176.519 -0.031 0.000 1.586 422 W CA 0.886 58.229 57.345 -0.003 0.000 1.027 422 W CB -2.099 27.392 29.460 0.052 0.000 2.784 422 W HN 1.049 nan 8.180 nan 0.000 1.485 423 G N -1.132 107.728 108.800 0.101 0.000 2.363 423 G HA2 -0.361 3.599 3.960 0.000 0.000 0.238 423 G HA3 -0.361 3.599 3.960 0.000 0.000 0.238 423 G C 0.114 175.020 174.900 0.009 0.000 1.062 423 G CA 0.220 45.349 45.100 0.047 0.000 0.629 423 G HN 0.240 nan 8.290 nan 0.000 0.514 424 I N 2.304 122.876 120.570 0.003 0.000 2.505 424 I HA 0.240 4.410 4.170 0.000 0.000 0.287 424 I C 0.813 176.913 176.117 -0.029 0.000 1.104 424 I CA 0.376 61.658 61.300 -0.030 0.000 1.387 424 I CB 1.051 39.016 38.000 -0.060 0.000 1.404 424 I HN 0.093 nan 8.210 nan 0.000 0.528 425 K N 6.009 126.390 120.400 -0.031 0.000 2.150 425 K HA 0.243 4.563 4.320 0.000 0.000 0.261 425 K C -0.526 176.054 176.600 -0.033 0.000 1.127 425 K CA -0.446 55.821 56.287 -0.034 0.000 0.989 425 K CB 0.043 32.524 32.500 -0.033 0.000 1.475 425 K HN 0.589 nan 8.250 nan 0.000 0.391 426 C N 2.472 121.755 119.300 -0.029 0.000 2.419 426 C HA -0.039 4.421 4.460 0.000 0.000 0.398 426 C C 2.137 177.103 174.990 -0.040 0.000 1.498 426 C CA -0.130 58.875 59.018 -0.021 0.000 1.494 426 C CB -0.602 27.135 27.740 -0.005 0.000 2.485 426 C HN 0.827 nan 8.230 nan 0.000 0.608 427 R N 1.846 122.315 120.500 -0.052 0.000 2.153 427 R HA 0.095 4.435 4.340 0.000 0.000 0.218 427 R C 0.109 176.343 176.300 -0.109 0.000 1.072 427 R CA 0.974 57.027 56.100 -0.078 0.000 0.990 427 R CB 0.069 30.317 30.300 -0.086 0.000 0.889 427 R HN 0.713 nan 8.270 nan 0.000 0.452 428 L N 1.672 122.823 121.223 -0.119 0.000 2.287 428 L HA 0.290 4.630 4.340 0.000 0.000 0.287 428 L C 0.173 177.000 176.870 -0.072 0.000 1.022 428 L CA -0.450 54.296 54.840 -0.156 0.000 0.814 428 L CB 1.833 43.719 42.059 -0.289 0.000 1.217 428 L HN 0.105 nan 8.230 nan 0.000 0.420 429 T N -0.108 114.409 114.554 -0.063 0.000 2.654 429 T HA 0.564 4.914 4.350 0.000 0.000 0.289 429 T C -0.004 174.683 174.700 -0.022 0.000 1.062 429 T CA -0.705 61.379 62.100 -0.027 0.000 1.041 429 T CB 1.518 70.366 68.868 -0.033 0.000 1.417 429 T HN 0.399 nan 8.240 nan 0.000 0.510 430 L N 0.161 121.379 121.223 -0.009 0.000 3.259 430 L HA 0.294 4.634 4.340 0.000 0.000 0.292 430 L C 1.158 178.022 176.870 -0.010 0.000 1.219 430 L CA -0.461 54.377 54.840 -0.004 0.000 1.035 430 L CB 0.393 42.462 42.059 0.017 0.000 1.424 430 L HN 0.685 nan 8.230 nan 0.000 0.603 431 Q N 0.000 119.789 119.800 -0.018 0.000 2.315 431 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 431 Q CA 0.000 55.790 55.803 -0.021 0.000 1.022 431 Q CB 0.000 28.721 28.738 -0.029 0.000 1.108 431 Q HN 0.000 nan 8.270 nan 0.000 0.481