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 2apc_1_A DATA FIRST_RESID 106 DATA SEQUENCE AVIPILVIAc DRSTVRRCLD KLLHYRPSAE LFPIIVSQDc GHEETAQVIA DATA SEQUENCE SYGSAVTHIR QPDLSNIAVQ PDHRKFQGYY KIARHYRWAL GQIFHNFNYP DATA SEQUENCE AAVVVEDDLE VAPDFFEYFQ ATYPLLKADP SLWcVSAWND NGKEQMVDSS DATA SEQUENCE KPELLYRTDF FPGLGWLLLA ELWAELEPKW PKAFWDDWMR RPEQRKGRAc DATA SEQUENCE VRPEISRTMT FGRKGVSHGQ FFDQHLKFIK LNQQFVPFTQ LDLSYLQQEA DATA SEQUENCE YDRDFLARVY GAPQLQVEKV RTNDRKELGE VRVQYTGRDS FKAFAKALGV DATA SEQUENCE MDDLKSGVPR AGYRGIVTFL FRGRRVHLAP PQTWDGYDPS WT 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 106 A HA 0.000 nan 4.320 nan 0.000 0.244 106 A C 0.000 177.464 177.584 -0.199 0.000 1.274 106 A CA 0.000 52.007 52.037 -0.049 0.000 0.836 106 A CB 0.000 19.021 19.000 0.036 0.000 0.831 107 V N 2.904 122.721 119.914 -0.161 0.000 2.432 107 V HA 0.459 5.024 4.120 0.743 0.000 0.275 107 V C -0.047 175.823 176.094 -0.373 0.000 1.043 107 V CA 0.002 62.154 62.300 -0.248 0.000 0.925 107 V CB 1.068 32.854 31.823 -0.062 0.000 0.985 107 V HN 0.622 nan 8.190 nan 0.000 0.466 108 I N 7.832 128.089 120.570 -0.522 0.000 2.428 108 I HA 0.331 4.947 4.170 0.743 0.000 0.279 108 I C -2.234 173.639 176.117 -0.407 0.000 1.040 108 I CA -1.847 59.166 61.300 -0.479 0.000 1.171 108 I CB 1.982 39.734 38.000 -0.413 0.000 1.312 108 I HN 0.444 nan 8.210 nan 0.000 0.470 109 P HA 0.167 nan 4.420 nan 0.000 0.272 109 P C -0.737 176.334 177.300 -0.382 0.000 1.223 109 P CA -0.154 62.569 63.100 -0.629 0.000 0.784 109 P CB 1.421 32.453 31.700 -1.113 0.000 0.923 110 I N 3.082 123.506 120.570 -0.242 0.000 2.312 110 I HA 0.208 4.824 4.170 0.743 0.000 0.290 110 I C 0.379 176.319 176.117 -0.295 0.000 1.008 110 I CA -0.905 60.279 61.300 -0.195 0.000 1.226 110 I CB 0.574 38.564 38.000 -0.017 0.000 1.371 110 I HN 0.257 nan 8.210 nan 0.000 0.468 111 L N 8.952 129.951 121.223 -0.374 0.000 2.255 111 L HA 0.430 5.216 4.340 0.743 0.000 0.289 111 L C -0.480 176.193 176.870 -0.327 0.000 1.046 111 L CA -0.147 54.450 54.840 -0.405 0.000 0.816 111 L CB 1.120 42.853 42.059 -0.543 0.000 1.197 111 L HN 0.278 nan 8.230 nan 0.000 0.427 112 V N 6.574 126.339 119.914 -0.249 0.000 2.407 112 V HA 0.380 4.946 4.120 0.743 0.000 0.278 112 V C 0.245 176.235 176.094 -0.173 0.000 1.037 112 V CA -0.571 61.617 62.300 -0.187 0.000 0.900 112 V CB 1.363 33.098 31.823 -0.146 0.000 0.983 112 V HN 0.494 nan 8.190 nan 0.000 0.459 113 I N 4.758 125.225 120.570 -0.172 0.000 2.304 113 I HA 0.680 5.296 4.170 0.743 0.000 0.291 113 I C 0.442 176.572 176.117 0.023 0.000 1.018 113 I CA 0.083 61.297 61.300 -0.143 0.000 1.260 113 I CB 0.918 38.755 38.000 -0.272 0.000 1.390 113 I HN 0.725 nan 8.210 nan 0.000 0.475 114 A N 5.008 127.908 122.820 0.134 0.000 2.485 114 A HA 0.762 5.528 4.320 0.743 0.000 0.292 114 A C -0.051 177.605 177.584 0.121 0.000 1.147 114 A CA -0.316 51.781 52.037 0.100 0.000 0.750 114 A CB 1.970 21.001 19.000 0.051 0.000 1.331 114 A HN 0.837 nan 8.150 nan 0.000 0.419 115 c N -1.211 117.419 118.600 0.051 0.000 3.281 115 c HA 0.441 5.457 4.570 0.743 0.000 0.170 115 c C -0.529 173.548 174.090 -0.022 0.000 2.628 115 c CA 1.051 57.389 56.329 0.015 0.000 0.990 115 c CB -0.201 42.318 42.510 0.016 0.000 1.264 115 c HN 0.939 nan 8.230 nan 0.000 0.702 116 D N 0.545 120.873 120.400 -0.119 0.000 2.692 116 D HA 0.260 5.346 4.640 0.743 0.000 0.290 116 D C -0.089 175.902 176.300 -0.514 0.000 1.455 116 D CA -0.024 53.736 54.000 -0.401 0.000 0.796 116 D CB -0.584 39.994 40.800 -0.369 0.000 1.131 116 D HN 0.485 nan 8.370 nan 0.000 0.467 117 R N 0.594 120.963 120.500 -0.218 0.000 2.310 117 R HA 0.329 5.115 4.340 0.743 0.000 0.324 117 R C 1.049 177.328 176.300 -0.035 0.000 0.955 117 R CA -0.218 55.809 56.100 -0.122 0.000 0.830 117 R CB 1.597 31.872 30.300 -0.041 0.000 1.154 117 R HN 0.108 nan 8.270 nan 0.000 0.458 118 S N 0.542 116.239 115.700 -0.004 0.000 2.507 118 S HA -0.138 4.778 4.470 0.743 0.000 0.235 118 S C 1.596 176.235 174.600 0.065 0.000 0.988 118 S CA 1.325 59.558 58.200 0.056 0.000 0.944 118 S CB -0.264 62.982 63.200 0.075 0.000 0.762 118 S HN 0.716 nan 8.310 nan 0.000 0.526 119 T N -0.686 113.914 114.554 0.077 0.000 3.155 119 T HA 0.112 4.908 4.350 0.743 0.000 0.264 119 T C 1.425 176.234 174.700 0.181 0.000 1.160 119 T CA 0.564 62.734 62.100 0.116 0.000 1.075 119 T CB -0.510 68.474 68.868 0.192 0.000 0.921 119 T HN 0.265 nan 8.240 nan 0.000 0.533 120 V N 1.528 121.516 119.914 0.123 0.000 2.720 120 V HA -0.155 4.411 4.120 0.743 0.000 0.256 120 V C 2.734 178.872 176.094 0.073 0.000 1.082 120 V CA 1.883 64.237 62.300 0.091 0.000 1.101 120 V CB -0.779 31.057 31.823 0.022 0.000 0.693 120 V HN 0.597 nan 8.190 nan 0.000 0.479 121 R N 0.171 120.730 120.500 0.099 0.000 2.091 121 R HA -0.241 4.545 4.340 0.743 0.000 0.238 121 R C 2.529 178.882 176.300 0.088 0.000 1.136 121 R CA 2.274 58.462 56.100 0.145 0.000 0.959 121 R CB -0.471 29.907 30.300 0.129 0.000 0.856 121 R HN 0.574 nan 8.270 nan 0.000 0.437 122 R N -0.004 120.508 120.500 0.021 0.000 2.081 122 R HA -0.170 4.616 4.340 0.743 0.000 0.235 122 R C 2.513 178.839 176.300 0.043 0.000 1.131 122 R CA 1.828 57.887 56.100 -0.069 0.000 0.960 122 R CB -0.701 29.361 30.300 -0.396 0.000 0.856 122 R HN 0.434 nan 8.270 nan 0.000 0.436 123 C N 0.407 119.808 119.300 0.170 0.000 2.436 123 C HA -0.016 4.890 4.460 0.743 0.000 0.277 123 C C 2.529 177.524 174.990 0.008 0.000 1.241 123 C CA 0.744 59.847 59.018 0.142 0.000 1.721 123 C CB -1.047 26.771 27.740 0.129 0.000 2.043 123 C HN 0.613 nan 8.230 nan 0.000 0.472 124 L N 0.690 121.875 121.223 -0.064 0.000 2.093 124 L HA -0.095 4.691 4.340 0.743 0.000 0.208 124 L C 2.429 179.266 176.870 -0.056 0.000 1.085 124 L CA 1.790 56.518 54.840 -0.187 0.000 0.755 124 L CB -0.850 40.858 42.059 -0.585 0.000 0.904 124 L HN 0.348 nan 8.230 nan 0.000 0.435 125 D N 0.127 120.556 120.400 0.049 0.000 2.123 125 D HA -0.164 4.921 4.640 0.743 0.000 0.196 125 D C 2.241 178.556 176.300 0.026 0.000 0.992 125 D CA 1.090 55.142 54.000 0.085 0.000 0.833 125 D CB -0.039 40.791 40.800 0.050 0.000 0.954 125 D HN 0.125 nan 8.370 nan 0.000 0.455 126 K N 0.334 120.742 120.400 0.013 0.000 2.062 126 K HA 0.004 4.770 4.320 0.743 0.000 0.205 126 K C 2.430 179.105 176.600 0.124 0.000 1.051 126 K CA 0.195 56.494 56.287 0.021 0.000 0.941 126 K CB -0.533 32.026 32.500 0.098 0.000 0.719 126 K HN 0.241 nan 8.250 nan 0.000 0.440 127 L N 0.716 122.003 121.223 0.106 0.000 2.012 127 L HA -0.183 4.603 4.340 0.743 0.000 0.210 127 L C 2.434 179.454 176.870 0.249 0.000 1.073 127 L CA 1.107 56.081 54.840 0.223 0.000 0.748 127 L CB -0.437 41.674 42.059 0.086 0.000 0.891 127 L HN 0.085 nan 8.230 nan 0.000 0.431 128 L N -1.401 119.886 121.223 0.106 0.000 2.141 128 L HA -0.223 4.563 4.340 0.743 0.000 0.209 128 L C 2.596 179.485 176.870 0.031 0.000 1.094 128 L CA 0.884 55.758 54.840 0.058 0.000 0.763 128 L CB -0.585 41.521 42.059 0.078 0.000 0.908 128 L HN 0.306 nan 8.230 nan 0.000 0.437 129 H N -0.658 118.357 119.070 -0.092 0.000 2.357 129 H HA -0.176 4.816 4.556 0.726 0.000 0.301 129 H C 1.796 177.027 175.328 -0.162 0.000 1.082 129 H CA 1.863 57.788 56.048 -0.206 0.000 1.342 129 H CB -0.044 29.466 29.762 -0.418 0.000 1.389 129 H HN 0.337 nan 8.280 nan 0.000 0.511 130 Y N -0.194 120.144 120.300 0.063 0.000 2.510 130 Y HA 0.110 5.119 4.550 0.764 0.000 0.273 130 Y C 1.161 176.954 175.900 -0.179 0.000 1.119 130 Y CA -0.253 57.878 58.100 0.051 0.000 1.286 130 Y CB 0.269 38.947 38.460 0.364 0.000 1.061 130 Y HN -0.022 nan 8.280 nan 0.000 0.542 131 R N 3.538 123.824 120.500 -0.356 0.000 2.502 131 R HA -0.042 4.744 4.340 0.743 0.000 0.292 131 R C -1.766 174.255 176.300 -0.466 0.000 0.998 131 R CA -0.569 54.906 56.100 -1.042 0.000 1.056 131 R CB 0.388 30.285 30.300 -0.672 0.000 0.939 131 R HN 0.076 nan 8.270 nan 0.000 0.411 132 P HA 0.036 nan 4.420 nan 0.000 0.239 132 P C -0.477 176.817 177.300 -0.010 0.000 1.188 132 P CA 0.361 63.411 63.100 -0.083 0.000 0.794 132 P CB 0.650 32.380 31.700 0.049 0.000 0.937 133 S N -1.250 114.466 115.700 0.026 0.000 2.626 133 S HA 0.567 5.483 4.470 0.743 0.000 0.275 133 S C 0.633 175.263 174.600 0.050 0.000 1.175 133 S CA -0.088 58.141 58.200 0.048 0.000 0.982 133 S CB 1.028 64.267 63.200 0.065 0.000 1.093 133 S HN 0.029 nan 8.310 nan 0.000 0.472 134 A N 3.781 126.606 122.820 0.008 0.000 1.969 134 A HA 0.060 4.826 4.320 0.743 0.000 0.218 134 A C 1.688 179.273 177.584 0.002 0.000 1.169 134 A CA 1.367 53.410 52.037 0.009 0.000 0.635 134 A CB -0.483 18.518 19.000 0.003 0.000 0.810 134 A HN 0.885 nan 8.150 nan 0.000 0.445 135 E N -0.201 119.991 120.200 -0.014 0.000 2.072 135 E HA -0.066 4.730 4.350 0.743 0.000 0.190 135 E C 1.809 178.350 176.600 -0.098 0.000 0.982 135 E CA 0.941 57.321 56.400 -0.034 0.000 0.803 135 E CB -0.193 29.491 29.700 -0.027 0.000 0.755 135 E HN 0.600 nan 8.360 nan 0.000 0.453 136 L N -0.485 120.642 121.223 -0.160 0.000 2.240 136 L HA 0.013 4.799 4.340 0.743 0.000 0.211 136 L C 0.508 176.986 176.870 -0.653 0.000 1.106 136 L CA 0.550 55.140 54.840 -0.416 0.000 0.793 136 L CB 0.204 41.956 42.059 -0.511 0.000 0.927 136 L HN 0.039 nan 8.230 nan 0.000 0.446 137 F N 0.618 120.522 119.950 -0.077 0.000 2.523 137 F HA 0.319 5.291 4.527 0.742 0.000 0.322 137 F C -2.159 173.584 175.800 -0.094 0.000 1.361 137 F CA -2.188 55.776 58.000 -0.060 0.000 1.151 137 F CB 0.458 39.506 39.000 0.080 0.000 1.391 137 F HN -0.164 nan 8.300 nan 0.000 0.566 138 P HA 0.131 nan 4.420 nan 0.000 0.271 138 P C -0.229 176.998 177.300 -0.121 0.000 1.216 138 P CA 0.225 63.272 63.100 -0.089 0.000 0.776 138 P CB 1.755 33.370 31.700 -0.142 0.000 0.881 139 I N 3.835 124.354 120.570 -0.086 0.000 2.339 139 I HA 0.295 4.911 4.170 0.743 0.000 0.290 139 I C 0.216 176.237 176.117 -0.160 0.000 0.994 139 I CA -0.737 60.496 61.300 -0.111 0.000 1.191 139 I CB 1.108 39.072 38.000 -0.061 0.000 1.343 139 I HN 0.080 nan 8.210 nan 0.000 0.458 140 I N 7.673 128.102 120.570 -0.235 0.000 2.355 140 I HA 0.287 4.903 4.170 0.743 0.000 0.288 140 I C -0.154 175.860 176.117 -0.172 0.000 0.999 140 I CA -0.698 60.456 61.300 -0.243 0.000 1.163 140 I CB 1.571 39.304 38.000 -0.446 0.000 1.316 140 I HN 0.121 nan 8.210 nan 0.000 0.454 141 V N 5.195 125.066 119.914 -0.072 0.000 2.333 141 V HA 0.263 4.829 4.120 0.743 0.000 0.274 141 V C 0.587 176.745 176.094 0.105 0.000 1.028 141 V CA -0.418 61.862 62.300 -0.034 0.000 0.851 141 V CB 1.357 33.134 31.823 -0.076 0.000 1.000 141 V HN 0.806 nan 8.190 nan 0.000 0.456 142 S N 4.846 120.601 115.700 0.091 0.000 2.422 142 S HA 0.366 5.282 4.470 0.743 0.000 0.298 142 S C -0.410 174.404 174.600 0.357 0.000 1.118 142 S CA -0.435 57.932 58.200 0.279 0.000 1.083 142 S CB 0.681 64.026 63.200 0.242 0.000 0.971 142 S HN 0.801 nan 8.310 nan 0.000 0.478 143 Q N 3.648 123.630 119.800 0.303 0.000 2.322 143 Q HA 0.309 5.095 4.340 0.743 0.000 0.265 143 Q C -1.121 174.809 176.000 -0.115 0.000 0.985 143 Q CA -0.686 55.214 55.803 0.163 0.000 0.849 143 Q CB 1.255 30.146 28.738 0.255 0.000 1.274 143 Q HN 0.716 nan 8.270 nan 0.000 0.449 144 D N 0.979 121.184 120.400 -0.325 0.000 2.478 144 D HA 0.351 5.437 4.640 0.743 0.000 0.263 144 D C 0.519 176.710 176.300 -0.181 0.000 1.153 144 D CA -0.006 53.703 54.000 -0.484 0.000 1.038 144 D CB 1.004 41.392 40.800 -0.685 0.000 1.120 144 D HN 0.851 nan 8.370 nan 0.000 0.564 145 c N -0.809 117.703 118.600 -0.148 0.000 5.885 145 c HA -0.099 4.917 4.570 0.743 0.000 0.327 145 c C 1.710 175.788 174.090 -0.020 0.000 2.426 145 c CA 0.837 57.133 56.329 -0.056 0.000 2.190 145 c CB -2.011 40.490 42.510 -0.015 0.000 3.229 145 c HN 1.199 nan 8.230 nan 0.000 0.266 146 G N 0.008 108.805 108.800 -0.006 0.000 2.132 146 G HA2 -0.232 4.174 3.960 0.743 0.000 0.234 146 G HA3 -0.232 4.174 3.960 0.743 0.000 0.234 146 G C -0.120 174.812 174.900 0.054 0.000 0.989 146 G CA 0.724 45.828 45.100 0.007 0.000 0.676 146 G HN 1.333 nan 8.290 nan 0.000 0.522 147 H N 0.902 119.970 119.070 -0.004 0.000 3.091 147 H HA 0.174 5.174 4.556 0.740 0.000 0.289 147 H C 1.516 176.857 175.328 0.021 0.000 0.995 147 H CA 0.947 56.999 56.048 0.007 0.000 1.461 147 H CB 0.884 30.652 29.762 0.010 0.000 1.510 147 H HN 0.365 nan 8.280 nan 0.000 0.546 148 E N 4.076 124.147 120.200 -0.215 0.000 2.058 148 E HA -0.215 4.581 4.350 0.743 0.000 0.194 148 E C 1.966 178.523 176.600 -0.071 0.000 0.997 148 E CA 1.864 58.193 56.400 -0.118 0.000 0.801 148 E CB -0.046 29.575 29.700 -0.131 0.000 0.746 148 E HN 0.867 nan 8.360 nan 0.000 0.450 149 E N -1.074 119.027 120.200 -0.166 0.000 2.077 149 E HA -0.168 4.628 4.350 0.743 0.000 0.193 149 E C 1.755 178.442 176.600 0.146 0.000 0.989 149 E CA 1.722 58.131 56.400 0.014 0.000 0.800 149 E CB -0.114 29.616 29.700 0.051 0.000 0.746 149 E HN 0.267 nan 8.360 nan 0.000 0.452 150 T N 0.468 115.219 114.554 0.329 0.000 2.788 150 T HA -0.117 4.679 4.350 0.743 0.000 0.268 150 T C 1.813 176.589 174.700 0.127 0.000 1.044 150 T CA 1.184 63.418 62.100 0.223 0.000 1.139 150 T CB -0.262 68.741 68.868 0.225 0.000 0.867 150 T HN 0.341 nan 8.240 nan 0.000 0.454 151 A N 1.411 124.320 122.820 0.149 0.000 1.902 151 A HA -0.166 4.600 4.320 0.743 0.000 0.217 151 A C 2.273 179.930 177.584 0.122 0.000 1.181 151 A CA 1.491 53.636 52.037 0.180 0.000 0.623 151 A CB -0.603 18.522 19.000 0.208 0.000 0.818 151 A HN 0.552 nan 8.150 nan 0.000 0.443 152 Q N -0.535 119.318 119.800 0.088 0.000 2.119 152 Q HA -0.093 4.693 4.340 0.743 0.000 0.201 152 Q C 2.128 178.163 176.000 0.058 0.000 0.972 152 Q CA 1.491 57.333 55.803 0.064 0.000 0.847 152 Q CB -0.352 28.409 28.738 0.038 0.000 0.903 152 Q HN 0.492 nan 8.270 nan 0.000 0.433 153 V N 1.153 121.108 119.914 0.068 0.000 2.261 153 V HA -0.279 4.287 4.120 0.743 0.000 0.246 153 V C 2.143 178.336 176.094 0.165 0.000 1.047 153 V CA 1.728 64.086 62.300 0.096 0.000 1.015 153 V CB -0.471 31.419 31.823 0.112 0.000 0.642 153 V HN 0.343 nan 8.190 nan 0.000 0.446 154 I N 0.528 121.127 120.570 0.047 0.000 2.179 154 I HA -0.247 4.369 4.170 0.743 0.000 0.242 154 I C 2.665 178.802 176.117 0.034 0.000 1.088 154 I CA 1.566 62.829 61.300 -0.061 0.000 1.357 154 I CB -0.656 37.029 38.000 -0.525 0.000 1.051 154 I HN 0.284 nan 8.210 nan 0.000 0.409 155 A N 0.765 123.599 122.820 0.023 0.000 1.978 155 A HA -0.236 4.530 4.320 0.743 0.000 0.220 155 A C 2.455 180.099 177.584 0.099 0.000 1.170 155 A CA 2.107 54.211 52.037 0.113 0.000 0.636 155 A CB -0.866 18.218 19.000 0.140 0.000 0.810 155 A HN 0.552 nan 8.150 nan 0.000 0.448 156 S N -1.615 114.125 115.700 0.067 0.000 2.469 156 S HA -0.157 4.759 4.470 0.743 0.000 0.238 156 S C 1.547 176.094 174.600 -0.088 0.000 0.998 156 S CA 1.180 59.361 58.200 -0.032 0.000 0.957 156 S CB -0.781 62.354 63.200 -0.108 0.000 0.764 156 S HN 0.581 nan 8.310 nan 0.000 0.514 157 Y N 2.611 122.902 120.300 -0.015 0.000 2.583 157 Y HA 0.300 4.841 4.550 -0.015 0.000 0.293 157 Y C 2.123 178.023 175.900 0.001 0.000 1.157 157 Y CA -0.021 58.072 58.100 -0.012 0.000 1.315 157 Y CB -0.767 37.681 38.460 -0.021 0.000 1.021 157 Y HN 0.514 nan 8.280 nan 0.000 0.536 158 G N 0.523 109.402 108.800 0.132 0.000 2.596 158 G HA2 -0.426 3.979 3.960 0.743 0.000 0.295 158 G HA3 -0.426 3.979 3.960 0.743 0.000 0.295 158 G C 1.324 176.284 174.900 0.101 0.000 1.240 158 G CA 0.871 46.027 45.100 0.093 0.000 0.985 158 G HN 0.596 nan 8.290 nan 0.000 0.555 159 S N 0.474 116.219 115.700 0.076 0.000 2.595 159 S HA 0.328 5.244 4.470 0.743 0.000 0.235 159 S C 2.399 177.039 174.600 0.066 0.000 0.974 159 S CA 1.358 59.599 58.200 0.068 0.000 0.942 159 S CB -0.192 63.039 63.200 0.052 0.000 0.766 159 S HN 2.013 nan 8.310 nan 0.000 0.536 160 A N 1.174 124.044 122.820 0.084 0.000 2.067 160 A HA 0.361 5.127 4.320 0.743 0.000 0.219 160 A C 1.163 178.775 177.584 0.045 0.000 1.158 160 A CA 1.043 53.127 52.037 0.077 0.000 0.661 160 A CB -0.617 18.463 19.000 0.133 0.000 0.801 160 A HN 1.197 nan 8.150 nan 0.000 0.452 161 V N -5.309 114.633 119.914 0.046 0.000 3.160 161 V HA 0.738 5.304 4.120 0.743 0.000 0.310 161 V C -0.674 175.445 176.094 0.042 0.000 1.181 161 V CA -0.609 61.692 62.300 0.002 0.000 1.047 161 V CB 1.632 33.414 31.823 -0.070 0.000 1.068 161 V HN -0.059 nan 8.190 nan 0.000 0.441 162 T N 1.679 116.252 114.554 0.032 0.000 2.772 162 T HA 0.424 5.220 4.350 0.743 0.000 0.288 162 T C -0.683 174.105 174.700 0.147 0.000 0.994 162 T CA -0.006 62.153 62.100 0.097 0.000 0.951 162 T CB -0.154 68.771 68.868 0.095 0.000 0.933 162 T HN 0.939 nan 8.240 nan 0.000 0.447 163 H N 4.927 124.036 119.070 0.066 0.000 2.652 163 H HA 0.576 5.588 4.556 0.759 0.000 0.298 163 H C -0.171 175.227 175.328 0.117 0.000 1.076 163 H CA -0.912 55.180 56.048 0.073 0.000 1.360 163 H CB 0.406 30.208 29.762 0.068 0.000 1.421 163 H HN 0.617 nan 8.280 nan 0.000 0.464 164 I N 2.244 122.963 120.570 0.248 0.000 2.693 164 I HA 0.565 5.180 4.170 0.743 0.000 0.303 164 I C -1.022 175.203 176.117 0.181 0.000 1.025 164 I CA -1.293 60.137 61.300 0.217 0.000 1.086 164 I CB 2.424 40.644 38.000 0.366 0.000 1.268 164 I HN 0.499 nan 8.210 nan 0.000 0.440 165 R N 3.277 123.829 120.500 0.087 0.000 2.439 165 R HA 0.304 5.090 4.340 0.743 0.000 0.310 165 R C -0.696 175.303 176.300 -0.502 0.000 0.955 165 R CA -0.838 55.184 56.100 -0.130 0.000 0.853 165 R CB 1.744 31.924 30.300 -0.200 0.000 1.171 165 R HN 0.609 nan 8.270 nan 0.000 0.449 166 Q N 5.221 124.612 119.800 -0.681 0.000 2.263 166 Q HA 0.009 4.795 4.340 0.743 0.000 0.289 166 Q C -1.438 174.060 176.000 -0.837 0.000 1.061 166 Q CA -0.714 54.361 55.803 -1.212 0.000 0.927 166 Q CB 1.077 29.384 28.738 -0.717 0.000 1.154 166 Q HN 0.432 nan 8.270 nan 0.000 0.378 167 P HA -0.024 nan 4.420 nan 0.000 0.227 167 P C -0.127 177.000 177.300 -0.289 0.000 1.161 167 P CA 0.515 63.338 63.100 -0.461 0.000 0.788 167 P CB 0.460 31.946 31.700 -0.356 0.000 0.822 168 D N 0.472 120.698 120.400 -0.289 0.000 2.473 168 D HA 0.177 5.263 4.640 0.743 0.000 0.226 168 D C 0.598 176.819 176.300 -0.132 0.000 1.089 168 D CA -0.436 53.470 54.000 -0.157 0.000 0.883 168 D CB 0.057 40.795 40.800 -0.103 0.000 1.029 168 D HN -0.046 nan 8.370 nan 0.000 0.517 169 L N 2.358 123.515 121.223 -0.110 0.000 2.685 169 L HA 0.134 4.920 4.340 0.743 0.000 0.233 169 L C 1.008 177.848 176.870 -0.050 0.000 1.173 169 L CA -0.299 54.489 54.840 -0.086 0.000 0.961 169 L CB -0.380 41.626 42.059 -0.089 0.000 1.217 169 L HN 0.278 nan 8.230 nan 0.000 0.478 170 S N -0.983 114.695 115.700 -0.038 0.000 2.600 170 S HA 0.206 5.122 4.470 0.743 0.000 0.265 170 S C 0.367 174.961 174.600 -0.010 0.000 1.325 170 S CA -0.749 57.439 58.200 -0.021 0.000 1.002 170 S CB 0.914 64.106 63.200 -0.013 0.000 0.921 170 S HN 0.174 nan 8.310 nan 0.000 0.554 171 N N 0.500 119.194 118.700 -0.009 0.000 2.503 171 N HA 0.356 5.542 4.740 0.743 0.000 0.267 171 N C -0.469 175.039 175.510 -0.004 0.000 1.214 171 N CA -0.144 52.901 53.050 -0.009 0.000 0.959 171 N CB 0.324 38.801 38.487 -0.017 0.000 1.142 171 N HN 0.607 nan 8.380 nan 0.000 0.455 172 I N 0.873 121.438 120.570 -0.009 0.000 2.392 172 I HA 0.278 4.894 4.170 0.743 0.000 0.295 172 I C 0.451 176.523 176.117 -0.074 0.000 0.985 172 I CA -1.008 60.290 61.300 -0.003 0.000 1.221 172 I CB 1.449 39.485 38.000 0.060 0.000 1.366 172 I HN 0.395 nan 8.210 nan 0.000 0.467 173 A N 6.874 129.672 122.820 -0.038 0.000 2.395 173 A HA 0.463 5.228 4.320 0.743 0.000 0.286 173 A C 0.056 177.567 177.584 -0.121 0.000 1.193 173 A CA -0.394 51.609 52.037 -0.056 0.000 0.852 173 A CB -0.173 18.826 19.000 -0.002 0.000 1.118 173 A HN 0.598 nan 8.150 nan 0.000 0.524 174 V N 1.160 120.927 119.914 -0.245 0.000 2.997 174 V HA 0.458 5.024 4.120 0.743 0.000 0.311 174 V C 0.189 176.259 176.094 -0.041 0.000 1.066 174 V CA -1.086 60.975 62.300 -0.399 0.000 1.039 174 V CB 0.906 32.364 31.823 -0.609 0.000 1.081 174 V HN 0.807 nan 8.190 nan 0.000 0.467 175 Q N 1.709 121.592 119.800 0.137 0.000 2.443 175 Q HA 0.296 5.082 4.340 0.743 0.000 0.232 175 Q C -1.684 174.335 176.000 0.032 0.000 1.026 175 Q CA -1.720 54.136 55.803 0.090 0.000 0.924 175 Q CB 0.719 29.509 28.738 0.087 0.000 1.256 175 Q HN 0.600 nan 8.270 nan 0.000 0.519 176 P HA -0.161 nan 4.420 nan 0.000 0.220 176 P C 0.279 177.590 177.300 0.017 0.000 1.144 176 P CA 1.345 64.450 63.100 0.009 0.000 0.800 176 P CB 0.188 31.890 31.700 0.004 0.000 0.772 177 D N -2.855 117.519 120.400 -0.044 0.000 2.339 177 D HA -0.073 5.013 4.640 0.743 0.000 0.217 177 D C 0.635 177.087 176.300 0.254 0.000 1.050 177 D CA 0.437 54.442 54.000 0.007 0.000 0.856 177 D CB -1.091 39.645 40.800 -0.107 0.000 0.922 177 D HN 0.349 nan 8.370 nan 0.000 0.518 178 H N -0.631 118.611 119.070 0.286 0.000 2.510 178 H HA 0.356 5.358 4.556 0.744 0.000 0.266 178 H C 1.018 176.461 175.328 0.191 0.000 1.146 178 H CA -0.586 55.728 56.048 0.443 0.000 0.993 178 H CB 0.686 30.778 29.762 0.550 0.000 1.727 178 H HN -0.167 nan 8.280 nan 0.000 0.590 179 R N 1.055 121.650 120.500 0.159 0.000 2.117 179 R HA -0.111 4.675 4.340 0.743 0.000 0.243 179 R C 1.554 177.810 176.300 -0.074 0.000 1.143 179 R CA 1.292 57.404 56.100 0.020 0.000 0.968 179 R CB 0.004 30.305 30.300 0.000 0.000 0.863 179 R HN 0.253 nan 8.270 nan 0.000 0.444 180 K N -0.896 119.352 120.400 -0.255 0.000 2.525 180 K HA 0.017 4.783 4.320 0.743 0.000 0.192 180 K C 0.070 176.331 176.600 -0.565 0.000 1.029 180 K CA 0.551 56.541 56.287 -0.495 0.000 1.029 180 K CB 0.286 32.322 32.500 -0.773 0.000 0.814 180 K HN 0.181 nan 8.250 nan 0.000 0.503 181 F N 0.024 120.118 119.950 0.240 0.000 2.791 181 F HA 0.143 5.115 4.527 0.742 0.000 0.308 181 F C 1.770 177.729 175.800 0.265 0.000 1.138 181 F CA -0.695 57.514 58.000 0.348 0.000 1.294 181 F CB 0.417 39.655 39.000 0.397 0.000 0.975 181 F HN -0.085 nan 8.300 nan 0.000 0.512 182 Q N 1.523 121.430 119.800 0.179 0.000 2.112 182 Q HA -0.146 4.640 4.340 0.743 0.000 0.206 182 Q C 2.395 178.478 176.000 0.138 0.000 0.987 182 Q CA 2.369 58.217 55.803 0.074 0.000 0.858 182 Q CB -0.617 28.118 28.738 -0.006 0.000 0.905 182 Q HN 0.473 nan 8.270 nan 0.000 0.420 183 G N -1.134 107.712 108.800 0.076 0.000 2.442 183 G HA2 -0.271 4.135 3.960 0.743 0.000 0.219 183 G HA3 -0.271 4.135 3.960 0.743 0.000 0.219 183 G C 0.898 175.760 174.900 -0.064 0.000 1.141 183 G CA 1.003 46.075 45.100 -0.047 0.000 0.763 183 G HN 0.507 nan 8.290 nan 0.000 0.554 184 Y N -0.996 119.394 120.300 0.151 0.000 2.293 184 Y HA 0.004 5.001 4.550 0.744 0.000 0.291 184 Y C 2.534 178.407 175.900 -0.045 0.000 1.137 184 Y CA 0.810 58.915 58.100 0.008 0.000 1.202 184 Y CB -0.208 38.126 38.460 -0.210 0.000 0.990 184 Y HN 0.180 nan 8.280 nan 0.000 0.537 185 Y N 0.290 120.589 120.300 -0.001 0.000 2.242 185 Y HA -0.173 4.823 4.550 0.743 0.000 0.291 185 Y C 2.167 178.112 175.900 0.076 0.000 1.137 185 Y CA 1.094 59.192 58.100 -0.003 0.000 1.181 185 Y CB -0.332 38.136 38.460 0.014 0.000 0.989 185 Y HN -0.010 nan 8.280 nan 0.000 0.527 186 K N -0.097 120.443 120.400 0.233 0.000 2.097 186 K HA -0.126 4.640 4.320 0.743 0.000 0.205 186 K C 1.961 178.707 176.600 0.243 0.000 1.050 186 K CA 1.478 57.875 56.287 0.184 0.000 0.938 186 K CB -0.311 32.254 32.500 0.108 0.000 0.718 186 K HN 0.291 nan 8.250 nan 0.000 0.442 187 I N 1.077 121.797 120.570 0.249 0.000 2.179 187 I HA -0.296 4.320 4.170 0.743 0.000 0.242 187 I C 2.514 178.912 176.117 0.469 0.000 1.088 187 I CA 1.211 62.737 61.300 0.377 0.000 1.357 187 I CB -0.387 37.823 38.000 0.351 0.000 1.051 187 I HN 0.147 nan 8.210 nan 0.000 0.409 188 A N 0.698 123.743 122.820 0.375 0.000 1.902 188 A HA -0.247 4.519 4.320 0.743 0.000 0.217 188 A C 2.436 180.351 177.584 0.552 0.000 1.181 188 A CA 1.812 54.121 52.037 0.453 0.000 0.623 188 A CB -0.648 18.440 19.000 0.147 0.000 0.818 188 A HN 0.385 nan 8.150 nan 0.000 0.443 189 R N -1.253 119.477 120.500 0.384 0.000 2.081 189 R HA -0.191 4.595 4.340 0.743 0.000 0.235 189 R C 2.184 178.710 176.300 0.378 0.000 1.131 189 R CA 1.799 58.103 56.100 0.341 0.000 0.960 189 R CB -0.580 29.866 30.300 0.243 0.000 0.856 189 R HN 0.824 nan 8.270 nan 0.000 0.436 190 H N -1.190 118.034 119.070 0.256 0.000 2.321 190 H HA -0.176 4.824 4.556 0.740 0.000 0.300 190 H C 1.591 177.027 175.328 0.180 0.000 1.087 190 H CA 1.733 57.911 56.048 0.217 0.000 1.319 190 H CB 0.006 29.871 29.762 0.172 0.000 1.379 190 H HN 0.260 nan 8.280 nan 0.000 0.501 191 Y N 0.943 121.248 120.300 0.009 0.000 2.128 191 Y HA -0.255 4.743 4.550 0.746 0.000 0.284 191 Y C 3.033 178.680 175.900 -0.422 0.000 1.154 191 Y CA 1.957 59.886 58.100 -0.284 0.000 1.149 191 Y CB -0.353 37.957 38.460 -0.251 0.000 0.976 191 Y HN 0.183 nan 8.280 nan 0.000 0.505 192 R N -0.976 119.449 120.500 -0.124 0.000 2.081 192 R HA -0.246 4.540 4.340 0.743 0.000 0.235 192 R C 2.168 178.469 176.300 0.002 0.000 1.131 192 R CA 1.937 57.911 56.100 -0.209 0.000 0.960 192 R CB -0.828 29.425 30.300 -0.078 0.000 0.856 192 R HN 0.487 nan 8.270 nan 0.000 0.436 193 W N 0.691 121.970 121.300 -0.034 0.000 2.379 193 W HA -0.046 5.057 4.660 0.738 0.000 0.307 193 W C 2.084 178.542 176.519 -0.101 0.000 1.200 193 W CA 1.992 59.339 57.345 0.003 0.000 1.297 193 W CB -0.446 29.061 29.460 0.079 0.000 1.140 193 W HN 0.221 nan 8.180 nan 0.000 0.507 194 A N 0.250 122.990 122.820 -0.133 0.000 1.877 194 A HA -0.178 4.588 4.320 0.743 0.000 0.216 194 A C 2.070 179.235 177.584 -0.698 0.000 1.186 194 A CA 1.860 53.624 52.037 -0.454 0.000 0.620 194 A CB -1.118 17.598 19.000 -0.474 0.000 0.822 194 A HN 0.377 nan 8.150 nan 0.000 0.443 195 L N -0.706 120.018 121.223 -0.832 0.000 2.141 195 L HA -0.090 4.696 4.340 0.743 0.000 0.209 195 L C 2.756 179.042 176.870 -0.972 0.000 1.094 195 L CA 0.871 55.026 54.840 -1.141 0.000 0.763 195 L CB -0.605 40.350 42.059 -1.840 0.000 0.908 195 L HN 0.499 nan 8.230 nan 0.000 0.437 196 G N -1.163 107.269 108.800 -0.612 0.000 2.408 196 G HA2 -0.212 4.194 3.960 0.743 0.000 0.217 196 G HA3 -0.212 4.194 3.960 0.743 0.000 0.217 196 G C 1.527 176.203 174.900 -0.373 0.000 1.150 196 G CA 0.142 45.075 45.100 -0.277 0.000 0.776 196 G HN 0.242 nan 8.290 nan 0.000 0.542 197 Q N 0.107 119.565 119.800 -0.570 0.000 2.079 197 Q HA -0.021 4.765 4.340 0.743 0.000 0.200 197 Q C 2.732 178.636 176.000 -0.160 0.000 0.974 197 Q CA 0.623 56.169 55.803 -0.428 0.000 0.840 197 Q CB -0.307 28.061 28.738 -0.617 0.000 0.898 197 Q HN 0.396 nan 8.270 nan 0.000 0.430 198 I N -0.298 120.025 120.570 -0.412 0.000 2.226 198 I HA -0.213 4.403 4.170 0.743 0.000 0.245 198 I C 1.979 177.807 176.117 -0.482 0.000 1.100 198 I CA 1.429 62.429 61.300 -0.501 0.000 1.374 198 I CB -0.892 36.489 38.000 -1.031 0.000 1.057 198 I HN 0.109 nan 8.210 nan 0.000 0.413 199 F N -0.858 118.904 119.950 -0.314 0.000 2.619 199 F HA 0.005 4.981 4.527 0.748 0.000 0.293 199 F C 2.422 178.114 175.800 -0.180 0.000 1.119 199 F CA 0.302 58.146 58.000 -0.261 0.000 1.445 199 F CB -0.045 38.757 39.000 -0.330 0.000 1.119 199 F HN 0.123 nan 8.300 nan 0.000 0.573 200 H N -1.692 117.443 119.070 0.107 0.000 2.481 200 H HA 0.121 5.123 4.556 0.744 0.000 0.291 200 H C 1.616 176.913 175.328 -0.050 0.000 1.009 200 H CA 0.719 56.795 56.048 0.047 0.000 1.282 200 H CB -0.437 29.349 29.762 0.041 0.000 1.457 200 H HN 0.113 nan 8.280 nan 0.000 0.525 201 N N 0.753 119.448 118.700 -0.009 0.000 2.176 201 N HA -0.075 5.111 4.740 0.743 0.000 0.187 201 N C 1.551 176.895 175.510 -0.276 0.000 1.043 201 N CA 0.889 53.829 53.050 -0.183 0.000 0.851 201 N CB -0.418 37.878 38.487 -0.319 0.000 1.018 201 N HN 0.018 nan 8.380 nan 0.000 0.436 202 F N 0.600 120.400 119.950 -0.249 0.000 2.407 202 F HA 0.112 5.087 4.527 0.747 0.000 0.299 202 F C 0.887 176.373 175.800 -0.522 0.000 1.097 202 F CA 0.579 58.327 58.000 -0.419 0.000 1.422 202 F CB -0.532 38.181 39.000 -0.478 0.000 1.067 202 F HN 0.113 nan 8.300 nan 0.000 0.539 203 N N -0.223 118.402 118.700 -0.125 0.000 2.725 203 N HA -0.281 4.905 4.740 0.743 0.000 0.251 203 N C -0.819 174.644 175.510 -0.078 0.000 1.031 203 N CA 0.267 53.282 53.050 -0.058 0.000 0.720 203 N CB -1.762 36.694 38.487 -0.051 0.000 0.930 203 N HN 0.347 nan 8.380 nan 0.000 0.543 204 Y N -0.387 119.922 120.300 0.015 0.000 2.300 204 Y HA 0.271 5.267 4.550 0.745 0.000 0.328 204 Y C -0.712 175.269 175.900 0.135 0.000 1.270 204 Y CA -1.317 56.772 58.100 -0.019 0.000 1.352 204 Y CB 0.560 38.901 38.460 -0.197 0.000 1.286 204 Y HN 0.107 nan 8.280 nan 0.000 0.536 205 P HA 0.128 nan 4.420 nan 0.000 0.231 205 P C -0.471 177.030 177.300 0.335 0.000 1.168 205 P CA 0.978 64.243 63.100 0.275 0.000 0.779 205 P CB 0.696 32.522 31.700 0.211 0.000 0.844 206 A N -1.104 121.903 122.820 0.313 0.000 2.540 206 A HA 0.737 5.503 4.320 0.743 0.000 0.291 206 A C -1.862 175.711 177.584 -0.019 0.000 1.083 206 A CA -0.082 52.115 52.037 0.267 0.000 0.650 206 A CB 0.980 20.058 19.000 0.130 0.000 1.292 206 A HN 0.170 nan 8.150 nan 0.000 0.435 207 A N -0.747 122.001 122.820 -0.120 0.000 2.605 207 A HA 0.669 5.435 4.320 0.743 0.000 0.294 207 A C -1.646 175.667 177.584 -0.451 0.000 1.062 207 A CA -0.287 51.514 52.037 -0.394 0.000 0.682 207 A CB 1.080 19.710 19.000 -0.617 0.000 1.278 207 A HN 1.748 nan 8.150 nan 0.000 0.410 208 V N 1.746 121.349 119.914 -0.517 0.000 2.347 208 V HA 0.429 4.995 4.120 0.743 0.000 0.280 208 V C -0.176 175.595 176.094 -0.538 0.000 1.021 208 V CA -0.548 61.373 62.300 -0.630 0.000 0.847 208 V CB 1.334 32.684 31.823 -0.787 0.000 0.990 208 V HN 0.673 nan 8.190 nan 0.000 0.444 209 V N 6.129 125.646 119.914 -0.660 0.000 2.406 209 V HA 0.411 4.977 4.120 0.743 0.000 0.272 209 V C -0.037 175.925 176.094 -0.219 0.000 1.043 209 V CA -0.324 61.649 62.300 -0.546 0.000 0.915 209 V CB 1.527 32.877 31.823 -0.787 0.000 0.988 209 V HN 0.602 nan 8.190 nan 0.000 0.466 210 V N 4.811 124.634 119.914 -0.151 0.000 2.443 210 V HA 0.343 4.909 4.120 0.743 0.000 0.293 210 V C 0.085 176.152 176.094 -0.046 0.000 1.021 210 V CA -0.786 61.490 62.300 -0.040 0.000 0.848 210 V CB 1.605 33.375 31.823 -0.088 0.000 0.998 210 V HN 0.908 nan 8.190 nan 0.000 0.424 211 E N 2.933 123.151 120.200 0.030 0.000 2.390 211 E HA 0.044 4.840 4.350 0.743 0.000 0.261 211 E C 0.554 177.125 176.600 -0.048 0.000 1.076 211 E CA -0.023 56.389 56.400 0.020 0.000 0.905 211 E CB 0.890 30.647 29.700 0.095 0.000 0.984 211 E HN 0.861 nan 8.360 nan 0.000 0.427 212 D N 1.878 122.252 120.400 -0.043 0.000 2.311 212 D HA -0.198 4.888 4.640 0.743 0.000 0.212 212 D C 0.487 176.725 176.300 -0.104 0.000 0.972 212 D CA 0.891 54.865 54.000 -0.043 0.000 0.887 212 D CB -0.063 40.732 40.800 -0.008 0.000 0.915 212 D HN 0.425 nan 8.370 nan 0.000 0.497 213 D N 0.207 120.425 120.400 -0.303 0.000 2.525 213 D HA 0.115 5.201 4.640 0.743 0.000 0.229 213 D C 0.220 175.858 176.300 -1.103 0.000 1.202 213 D CA -0.456 52.992 54.000 -0.920 0.000 0.828 213 D CB -0.446 39.958 40.800 -0.661 0.000 1.008 213 D HN 0.230 nan 8.370 nan 0.000 0.493 214 L N 0.431 121.387 121.223 -0.445 0.000 2.322 214 L HA 0.435 5.221 4.340 0.743 0.000 0.281 214 L C 0.111 177.050 176.870 0.116 0.000 1.014 214 L CA -0.926 53.827 54.840 -0.144 0.000 0.815 214 L CB 2.245 44.284 42.059 -0.033 0.000 1.247 214 L HN -0.003 nan 8.230 nan 0.000 0.421 215 E N 2.815 123.178 120.200 0.270 0.000 2.156 215 E HA 0.450 5.246 4.350 0.743 0.000 0.279 215 E C -0.803 175.873 176.600 0.127 0.000 0.965 215 E CA -0.773 55.790 56.400 0.273 0.000 0.789 215 E CB 1.885 31.784 29.700 0.331 0.000 1.098 215 E HN 0.429 nan 8.360 nan 0.000 0.397 216 V N 1.651 121.574 119.914 0.015 0.000 2.743 216 V HA 0.786 5.352 4.120 0.743 0.000 0.301 216 V C 0.303 176.460 176.094 0.104 0.000 1.057 216 V CA -0.522 61.728 62.300 -0.083 0.000 1.006 216 V CB 1.150 32.576 31.823 -0.662 0.000 1.024 216 V HN 0.786 nan 8.190 nan 0.000 0.473 217 A N 3.592 126.469 122.820 0.096 0.000 2.313 217 A HA 0.656 5.422 4.320 0.743 0.000 0.261 217 A C -1.283 176.174 177.584 -0.211 0.000 1.090 217 A CA -1.342 50.708 52.037 0.022 0.000 0.807 217 A CB 0.021 19.037 19.000 0.026 0.000 1.055 217 A HN 0.790 nan 8.150 nan 0.000 0.492 218 P HA -0.129 nan 4.420 nan 0.000 0.218 218 P C 0.127 177.343 177.300 -0.139 0.000 1.148 218 P CA 1.709 64.240 63.100 -0.949 0.000 0.822 218 P CB 0.022 31.498 31.700 -0.372 0.000 0.784 219 D N -2.214 118.177 120.400 -0.014 0.000 2.427 219 D HA -0.011 5.075 4.640 0.743 0.000 0.224 219 D C 1.280 177.646 176.300 0.110 0.000 1.157 219 D CA -0.673 53.309 54.000 -0.029 0.000 0.828 219 D CB -1.360 39.113 40.800 -0.545 0.000 0.974 219 D HN 0.107 nan 8.370 nan 0.000 0.498 220 F N 0.829 120.765 119.950 -0.024 0.000 2.095 220 F HA -0.145 4.835 4.527 0.754 0.000 0.298 220 F C 1.356 177.134 175.800 -0.037 0.000 1.104 220 F CA 1.547 59.507 58.000 -0.067 0.000 1.232 220 F CB -0.164 38.728 39.000 -0.180 0.000 0.987 220 F HN -0.088 nan 8.300 nan 0.000 0.475 221 F N 0.534 120.591 119.950 0.177 0.000 2.163 221 F HA -0.075 4.891 4.527 0.732 0.000 0.297 221 F C 2.468 178.278 175.800 0.018 0.000 1.094 221 F CA 1.352 59.265 58.000 -0.146 0.000 1.290 221 F CB -0.965 37.788 39.000 -0.411 0.000 1.017 221 F HN 0.011 nan 8.300 nan 0.000 0.483 222 E N -0.090 120.305 120.200 0.324 0.000 2.118 222 E HA -0.286 4.509 4.350 0.743 0.000 0.195 222 E C 2.088 178.809 176.600 0.201 0.000 0.992 222 E CA 1.420 58.003 56.400 0.306 0.000 0.804 222 E CB -0.648 29.219 29.700 0.278 0.000 0.741 222 E HN 0.469 nan 8.360 nan 0.000 0.458 223 Y N -0.130 120.090 120.300 -0.134 0.000 2.114 223 Y HA -0.184 4.810 4.550 0.741 0.000 0.284 223 Y C 1.721 177.280 175.900 -0.569 0.000 1.143 223 Y CA 1.990 59.718 58.100 -0.620 0.000 1.135 223 Y CB -0.674 37.239 38.460 -0.912 0.000 0.980 223 Y HN 0.121 nan 8.280 nan 0.000 0.499 224 F N 0.348 120.065 119.950 -0.388 0.000 2.234 224 F HA -0.181 4.791 4.527 0.741 0.000 0.299 224 F C 2.748 178.493 175.800 -0.092 0.000 1.087 224 F CA 1.548 59.322 58.000 -0.377 0.000 1.340 224 F CB -0.498 38.284 39.000 -0.363 0.000 1.031 224 F HN 0.123 nan 8.300 nan 0.000 0.500 225 Q N 0.531 120.477 119.800 0.243 0.000 2.084 225 Q HA -0.190 4.595 4.340 0.743 0.000 0.202 225 Q C 2.288 178.386 176.000 0.162 0.000 0.978 225 Q CA 1.590 57.558 55.803 0.276 0.000 0.844 225 Q CB -0.199 28.765 28.738 0.377 0.000 0.898 225 Q HN 0.379 nan 8.270 nan 0.000 0.426 226 A N -0.079 122.787 122.820 0.077 0.000 1.968 226 A HA -0.118 4.648 4.320 0.743 0.000 0.217 226 A C 2.114 179.672 177.584 -0.044 0.000 1.169 226 A CA 1.668 53.732 52.037 0.045 0.000 0.638 226 A CB -0.610 18.448 19.000 0.097 0.000 0.812 226 A HN 0.616 nan 8.150 nan 0.000 0.446 227 T N -4.550 109.898 114.554 -0.177 0.000 3.057 227 T HA -0.038 4.758 4.350 0.743 0.000 0.254 227 T C 1.689 176.365 174.700 -0.040 0.000 1.094 227 T CA 0.906 62.882 62.100 -0.207 0.000 1.088 227 T CB -0.464 68.104 68.868 -0.500 0.000 0.934 227 T HN 0.377 nan 8.240 nan 0.000 0.497 228 Y N 4.488 124.748 120.300 -0.066 0.000 2.114 228 Y HA -0.032 4.966 4.550 0.747 0.000 0.282 228 Y C -0.901 174.994 175.900 -0.009 0.000 1.165 228 Y CA 1.211 59.306 58.100 -0.010 0.000 1.148 228 Y CB -1.316 37.154 38.460 0.017 0.000 0.972 228 Y HN 0.193 nan 8.280 nan 0.000 0.504 229 P HA -0.182 nan 4.420 nan 0.000 0.218 229 P C 1.916 179.110 177.300 -0.175 0.000 1.149 229 P CA 1.321 64.284 63.100 -0.228 0.000 0.817 229 P CB -0.182 31.472 31.700 -0.076 0.000 0.785 230 L N -0.447 120.705 121.223 -0.119 0.000 2.056 230 L HA -0.098 4.688 4.340 0.743 0.000 0.207 230 L C 2.375 179.190 176.870 -0.091 0.000 1.078 230 L CA 1.548 56.328 54.840 -0.100 0.000 0.749 230 L CB -1.622 40.370 42.059 -0.111 0.000 0.901 230 L HN -0.155 nan 8.230 nan 0.000 0.433 231 L N -0.506 120.664 121.223 -0.088 0.000 2.093 231 L HA -0.186 4.600 4.340 0.743 0.000 0.208 231 L C 2.421 179.243 176.870 -0.079 0.000 1.085 231 L CA 1.757 56.575 54.840 -0.036 0.000 0.755 231 L CB -0.666 41.414 42.059 0.035 0.000 0.904 231 L HN 0.234 nan 8.230 nan 0.000 0.435 232 K N -0.795 119.477 120.400 -0.213 0.000 2.097 232 K HA -0.050 4.716 4.320 0.743 0.000 0.205 232 K C 1.957 178.492 176.600 -0.110 0.000 1.050 232 K CA 1.239 57.401 56.287 -0.209 0.000 0.938 232 K CB -0.244 32.029 32.500 -0.378 0.000 0.718 232 K HN 0.461 nan 8.250 nan 0.000 0.442 233 A N 0.829 123.590 122.820 -0.099 0.000 2.021 233 A HA -0.063 4.703 4.320 0.743 0.000 0.216 233 A C 0.548 178.116 177.584 -0.027 0.000 1.163 233 A CA 0.617 52.620 52.037 -0.056 0.000 0.676 233 A CB 0.190 19.157 19.000 -0.055 0.000 0.818 233 A HN 0.116 nan 8.150 nan 0.000 0.453 234 D N -0.455 119.933 120.400 -0.021 0.000 2.460 234 D HA 0.287 5.373 4.640 0.743 0.000 0.232 234 D C -1.998 174.317 176.300 0.025 0.000 1.079 234 D CA -2.093 51.908 54.000 0.002 0.000 0.864 234 D CB 1.566 42.363 40.800 -0.005 0.000 1.048 234 D HN 0.058 nan 8.370 nan 0.000 0.523 235 P HA -0.080 nan 4.420 nan 0.000 0.234 235 P C 0.883 178.213 177.300 0.050 0.000 1.167 235 P CA 0.414 63.540 63.100 0.043 0.000 0.763 235 P CB 0.197 31.915 31.700 0.030 0.000 0.835 236 S N -1.338 114.389 115.700 0.045 0.000 2.562 236 S HA 0.072 4.988 4.470 0.743 0.000 0.221 236 S C 0.838 175.479 174.600 0.069 0.000 0.975 236 S CA -0.147 58.079 58.200 0.044 0.000 0.918 236 S CB -0.758 62.475 63.200 0.054 0.000 0.772 236 S HN 0.066 nan 8.310 nan 0.000 0.531 237 L N 2.055 123.338 121.223 0.099 0.000 2.322 237 L HA 0.432 5.218 4.340 0.743 0.000 0.279 237 L C 0.732 177.782 176.870 0.300 0.000 1.036 237 L CA -0.895 54.048 54.840 0.172 0.000 0.807 237 L CB 1.346 43.472 42.059 0.113 0.000 1.226 237 L HN 0.533 nan 8.230 nan 0.000 0.433 238 W N 2.999 124.364 121.300 0.109 0.000 2.714 238 W HA 0.413 5.521 4.660 0.746 0.000 0.353 238 W C -0.357 176.301 176.519 0.232 0.000 0.999 238 W CA -1.232 56.196 57.345 0.139 0.000 1.629 238 W CB -0.755 28.769 29.460 0.107 0.000 1.106 238 W HN 0.543 nan 8.180 nan 0.000 0.545 239 c N 0.008 118.836 118.600 0.379 0.000 3.306 239 c HA 0.801 5.817 4.570 0.743 0.000 0.335 239 c C -1.159 173.115 174.090 0.306 0.000 1.382 239 c CA -0.711 55.810 56.329 0.320 0.000 1.254 239 c CB 1.500 44.218 42.510 0.347 0.000 1.555 239 c HN -0.062 nan 8.230 nan 0.000 0.463 240 V N 2.487 122.601 119.914 0.332 0.000 2.531 240 V HA 0.766 5.332 4.120 0.743 0.000 0.301 240 V C 0.044 176.420 176.094 0.470 0.000 1.034 240 V CA 0.076 62.541 62.300 0.276 0.000 0.865 240 V CB 1.552 33.450 31.823 0.126 0.000 0.995 240 V HN 1.131 nan 8.190 nan 0.000 0.424 241 S N 3.074 119.019 115.700 0.408 0.000 2.513 241 S HA 0.718 5.634 4.470 0.743 0.000 0.299 241 S C 0.875 175.755 174.600 0.467 0.000 1.087 241 S CA 0.169 58.657 58.200 0.480 0.000 1.012 241 S CB 2.021 65.401 63.200 0.299 0.000 1.044 241 S HN 0.998 nan 8.310 nan 0.000 0.485 242 A N 3.926 127.063 122.820 0.528 0.000 2.208 242 A HA 0.193 4.959 4.320 0.743 0.000 0.209 242 A C 0.491 178.235 177.584 0.267 0.000 1.161 242 A CA -0.205 52.010 52.037 0.295 0.000 0.782 242 A CB -0.087 19.189 19.000 0.459 0.000 0.816 242 A HN 0.804 nan 8.150 nan 0.000 0.477 243 W N 1.248 122.614 121.300 0.111 0.000 2.390 243 W HA 0.405 5.509 4.660 0.740 0.000 0.312 243 W C -1.018 175.528 176.519 0.045 0.000 1.123 243 W CA -0.851 56.534 57.345 0.066 0.000 1.202 243 W CB 0.829 30.333 29.460 0.075 0.000 1.251 243 W HN 0.188 nan 8.180 nan 0.000 0.511 244 N N 4.355 122.843 118.700 -0.353 0.000 2.501 244 N HA 0.035 5.221 4.740 0.743 0.000 0.245 244 N C 0.595 175.828 175.510 -0.461 0.000 0.974 244 N CA 0.065 52.952 53.050 -0.271 0.000 0.941 244 N CB 0.631 38.980 38.487 -0.230 0.000 1.122 244 N HN 0.389 nan 8.380 nan 0.000 0.507 245 D N 1.763 122.107 120.400 -0.094 0.000 2.221 245 D HA -0.113 4.973 4.640 0.743 0.000 0.204 245 D C -0.281 176.056 176.300 0.062 0.000 0.982 245 D CA 1.021 55.086 54.000 0.108 0.000 0.857 245 D CB 0.365 41.251 40.800 0.144 0.000 0.934 245 D HN 0.505 nan 8.370 nan 0.000 0.475 246 N N 0.046 118.715 118.700 -0.052 0.000 2.635 246 N HA 0.129 5.315 4.740 0.743 0.000 0.307 246 N C 0.588 176.042 175.510 -0.094 0.000 1.433 246 N CA -0.018 53.011 53.050 -0.034 0.000 0.973 246 N CB 1.108 39.562 38.487 -0.055 0.000 1.304 246 N HN -0.024 nan 8.380 nan 0.000 0.507 247 G N 0.331 109.005 108.800 -0.211 0.000 3.591 247 G HA2 0.039 4.445 3.960 0.743 0.000 0.282 247 G HA3 0.039 4.445 3.960 0.743 0.000 0.282 247 G C 0.540 175.319 174.900 -0.202 0.000 1.238 247 G CA -0.245 44.714 45.100 -0.235 0.000 0.993 247 G HN 0.087 nan 8.290 nan 0.000 0.542 248 K N 0.075 120.391 120.400 -0.141 0.000 2.258 248 K HA 0.105 4.871 4.320 0.743 0.000 0.264 248 K C 1.093 177.653 176.600 -0.067 0.000 1.007 248 K CA -0.209 56.018 56.287 -0.099 0.000 0.941 248 K CB 1.498 33.952 32.500 -0.076 0.000 0.966 248 K HN 0.225 nan 8.250 nan 0.000 0.480 249 E N 1.475 121.645 120.200 -0.050 0.000 2.086 249 E HA -0.279 4.517 4.350 0.743 0.000 0.200 249 E C 1.097 177.673 176.600 -0.040 0.000 1.012 249 E CA 1.544 57.920 56.400 -0.040 0.000 0.812 249 E CB 0.233 29.917 29.700 -0.027 0.000 0.743 249 E HN 0.382 nan 8.360 nan 0.000 0.453 250 Q N -0.766 119.003 119.800 -0.053 0.000 2.482 250 Q HA -0.050 4.736 4.340 0.743 0.000 0.209 250 Q C 1.274 177.257 176.000 -0.027 0.000 0.961 250 Q CA 0.760 56.526 55.803 -0.062 0.000 0.945 250 Q CB 0.278 28.954 28.738 -0.103 0.000 1.012 250 Q HN 0.600 nan 8.270 nan 0.000 0.515 251 M N -2.305 117.300 119.600 0.008 0.000 2.504 251 M HA 0.292 5.218 4.480 0.743 0.000 0.370 251 M C 0.041 176.392 176.300 0.085 0.000 1.110 251 M CA -0.339 55.017 55.300 0.094 0.000 0.938 251 M CB 0.768 33.454 32.600 0.143 0.000 1.460 251 M HN -0.181 nan 8.290 nan 0.000 0.535 252 V N -2.391 117.540 119.914 0.028 0.000 2.815 252 V HA 0.628 5.193 4.120 0.743 0.000 0.314 252 V C -1.162 174.945 176.094 0.021 0.000 1.064 252 V CA -0.621 61.697 62.300 0.030 0.000 0.952 252 V CB 2.035 33.858 31.823 0.001 0.000 1.020 252 V HN 0.190 nan 8.190 nan 0.000 0.439 253 D N 2.313 122.734 120.400 0.036 0.000 2.411 253 D HA 0.321 5.407 4.640 0.743 0.000 0.225 253 D C 0.929 177.236 176.300 0.012 0.000 1.156 253 D CA 0.183 54.196 54.000 0.022 0.000 0.874 253 D CB 1.298 42.119 40.800 0.034 0.000 1.034 253 D HN 0.647 nan 8.370 nan 0.000 0.502 254 S N 1.325 117.023 115.700 -0.002 0.000 2.607 254 S HA -0.097 4.819 4.470 0.743 0.000 0.224 254 S C 1.757 176.352 174.600 -0.009 0.000 0.969 254 S CA 0.398 58.594 58.200 -0.007 0.000 0.927 254 S CB 0.000 63.194 63.200 -0.011 0.000 0.772 254 S HN 0.583 nan 8.310 nan 0.000 0.533 255 S N 0.581 116.276 115.700 -0.008 0.000 2.593 255 S HA 0.206 5.122 4.470 0.743 0.000 0.217 255 S C 0.727 175.318 174.600 -0.016 0.000 0.966 255 S CA 0.013 58.206 58.200 -0.013 0.000 0.914 255 S CB 0.079 63.271 63.200 -0.013 0.000 0.776 255 S HN 0.036 nan 8.310 nan 0.000 0.523 256 K N 2.091 122.487 120.400 -0.007 0.000 3.237 256 K HA 0.319 5.085 4.320 0.743 0.000 0.197 256 K C -2.326 174.274 176.600 -0.000 0.000 1.133 256 K CA -1.822 54.461 56.287 -0.007 0.000 0.944 256 K CB 1.224 33.731 32.500 0.011 0.000 0.952 256 K HN 0.261 nan 8.250 nan 0.000 0.515 257 P HA -0.167 nan 4.420 nan 0.000 0.225 257 P C 0.796 178.077 177.300 -0.031 0.000 1.148 257 P CA 1.075 64.157 63.100 -0.030 0.000 0.779 257 P CB 0.430 32.092 31.700 -0.063 0.000 0.780 258 E N -0.212 119.946 120.200 -0.069 0.000 2.442 258 E HA -0.027 4.769 4.350 0.743 0.000 0.195 258 E C 0.711 177.406 176.600 0.158 0.000 1.030 258 E CA -0.218 56.136 56.400 -0.076 0.000 0.869 258 E CB -0.744 28.847 29.700 -0.181 0.000 0.857 258 E HN 0.182 nan 8.360 nan 0.000 0.505 259 L N 2.208 123.489 121.223 0.096 0.000 2.462 259 L HA 0.222 5.008 4.340 0.743 0.000 0.272 259 L C -0.495 176.445 176.870 0.117 0.000 1.166 259 L CA 0.085 54.966 54.840 0.068 0.000 0.880 259 L CB 0.277 42.325 42.059 -0.018 0.000 1.142 259 L HN 0.039 nan 8.230 nan 0.000 0.473 260 L N 5.327 126.631 121.223 0.134 0.000 2.303 260 L HA 0.595 5.380 4.340 0.743 0.000 0.266 260 L C -1.152 175.658 176.870 -0.101 0.000 1.011 260 L CA -0.910 54.000 54.840 0.117 0.000 0.818 260 L CB 1.758 43.901 42.059 0.140 0.000 1.326 260 L HN 0.482 nan 8.230 nan 0.000 0.435 261 Y N -0.758 119.552 120.300 0.017 0.000 2.644 261 Y HA 0.547 5.542 4.550 0.742 0.000 0.338 261 Y C -0.453 175.216 175.900 -0.385 0.000 1.119 261 Y CA -0.990 57.030 58.100 -0.133 0.000 1.060 261 Y CB 1.795 40.202 38.460 -0.088 0.000 1.294 261 Y HN 0.333 nan 8.280 nan 0.000 0.472 262 R N 0.127 120.254 120.500 -0.622 0.000 2.540 262 R HA 0.711 5.497 4.340 0.743 0.000 0.287 262 R C -0.890 175.206 176.300 -0.340 0.000 0.980 262 R CA -0.719 54.965 56.100 -0.694 0.000 0.966 262 R CB 1.922 31.392 30.300 -1.382 0.000 1.106 262 R HN 0.663 nan 8.270 nan 0.000 0.480 263 T N -0.362 114.193 114.554 0.002 0.000 2.933 263 T HA 0.160 4.956 4.350 0.743 0.000 0.305 263 T C -0.315 174.613 174.700 0.381 0.000 1.092 263 T CA -0.754 61.505 62.100 0.264 0.000 1.008 263 T CB 1.365 70.375 68.868 0.236 0.000 1.102 263 T HN 0.466 nan 8.240 nan 0.000 0.469 264 D N 1.891 122.549 120.400 0.431 0.000 2.348 264 D HA 0.100 5.186 4.640 0.743 0.000 0.211 264 D C 0.084 176.520 176.300 0.226 0.000 0.998 264 D CA 0.452 54.630 54.000 0.296 0.000 0.873 264 D CB 0.165 41.115 40.800 0.250 0.000 0.925 264 D HN 0.455 nan 8.370 nan 0.000 0.524 265 F N 1.717 121.745 119.950 0.130 0.000 2.375 265 F HA 0.194 5.166 4.527 0.742 0.000 0.362 265 F C -0.158 175.755 175.800 0.190 0.000 1.129 265 F CA -1.219 56.844 58.000 0.105 0.000 1.154 265 F CB 0.298 39.334 39.000 0.061 0.000 1.205 265 F HN -0.290 nan 8.300 nan 0.000 0.513 266 F N 9.959 129.845 119.950 -0.108 0.000 2.571 266 F HA 0.224 5.196 4.527 0.743 0.000 0.390 266 F C -1.952 173.831 175.800 -0.028 0.000 1.043 266 F CA -2.081 55.903 58.000 -0.028 0.000 1.164 266 F CB 0.562 39.497 39.000 -0.108 0.000 1.049 266 F HN 0.394 nan 8.300 nan 0.000 0.552 267 P HA 0.207 nan 4.420 nan 0.000 0.228 267 P C 0.902 177.745 177.300 -0.760 0.000 1.166 267 P CA 1.093 64.007 63.100 -0.310 0.000 0.812 267 P CB 0.130 31.911 31.700 0.135 0.000 0.857 268 G N 0.978 108.889 108.800 -1.482 0.000 2.574 268 G HA2 -0.327 4.078 3.960 0.743 0.000 0.286 268 G HA3 -0.327 4.078 3.960 0.743 0.000 0.286 268 G C -0.284 174.510 174.900 -0.178 0.000 1.212 268 G CA 0.001 44.456 45.100 -1.075 0.000 0.979 268 G HN 0.333 nan 8.290 nan 0.000 0.557 269 L N -0.314 120.920 121.223 0.019 0.000 3.895 269 L HA 0.036 4.822 4.340 0.743 0.000 0.511 269 L C 1.220 178.266 176.870 0.293 0.000 1.222 269 L CA 1.073 55.919 54.840 0.009 0.000 0.739 269 L CB -1.848 39.823 42.059 -0.647 0.000 1.425 269 L HN 2.819 nan 8.230 nan 0.000 0.817 270 G N 0.357 109.437 108.800 0.466 0.000 2.894 270 G HA2 -0.054 4.352 3.960 0.743 0.000 0.263 270 G HA3 -0.054 4.352 3.960 0.743 0.000 0.263 270 G C -0.742 174.512 174.900 0.591 0.000 1.013 270 G CA -0.260 45.138 45.100 0.496 0.000 1.226 270 G HN 0.968 nan 8.290 nan 0.000 0.563 271 W N 2.050 123.433 121.300 0.139 0.000 3.127 271 W HA 0.743 5.851 4.660 0.745 0.000 0.330 271 W C -1.498 174.990 176.519 -0.051 0.000 1.187 271 W CA -2.501 54.931 57.345 0.145 0.000 1.198 271 W CB 1.210 30.801 29.460 0.218 0.000 1.408 271 W HN 0.686 nan 8.180 nan 0.000 0.529 272 L N 5.570 126.840 121.223 0.079 0.000 2.289 272 L HA 0.722 5.508 4.340 0.743 0.000 0.285 272 L C -0.504 176.428 176.870 0.103 0.000 1.049 272 L CA -0.700 54.074 54.840 -0.110 0.000 0.804 272 L CB 1.141 43.202 42.059 0.003 0.000 1.195 272 L HN 0.503 nan 8.230 nan 0.000 0.428 273 L N 3.122 124.333 121.223 -0.020 0.000 2.393 273 L HA 0.672 5.458 4.340 0.743 0.000 0.260 273 L C -1.448 175.493 176.870 0.118 0.000 1.002 273 L CA -0.976 53.928 54.840 0.108 0.000 0.818 273 L CB 1.844 43.968 42.059 0.108 0.000 1.369 273 L HN 0.528 nan 8.230 nan 0.000 0.412 274 L N 1.797 123.086 121.223 0.111 0.000 2.421 274 L HA 0.493 5.279 4.340 0.743 0.000 0.263 274 L C 1.634 178.392 176.870 -0.187 0.000 1.122 274 L CA -0.183 54.703 54.840 0.076 0.000 0.804 274 L CB 1.585 43.699 42.059 0.091 0.000 1.150 274 L HN 0.998 nan 8.230 nan 0.000 0.457 275 A N 1.087 123.743 122.820 -0.273 0.000 1.978 275 A HA -0.183 4.583 4.320 0.743 0.000 0.220 275 A C 1.942 179.333 177.584 -0.321 0.000 1.170 275 A CA 1.555 53.176 52.037 -0.693 0.000 0.636 275 A CB -0.416 18.472 19.000 -0.186 0.000 0.810 275 A HN 0.901 nan 8.150 nan 0.000 0.448 276 E N -0.705 119.427 120.200 -0.113 0.000 2.110 276 E HA -0.165 4.631 4.350 0.743 0.000 0.193 276 E C 1.834 178.432 176.600 -0.003 0.000 0.988 276 E CA 1.171 57.553 56.400 -0.030 0.000 0.804 276 E CB -0.291 29.419 29.700 0.017 0.000 0.745 276 E HN 0.554 nan 8.360 nan 0.000 0.458 277 L N -0.238 120.995 121.223 0.018 0.000 2.109 277 L HA -0.042 4.744 4.340 0.743 0.000 0.207 277 L C 1.893 178.835 176.870 0.121 0.000 1.086 277 L CA 1.570 56.478 54.840 0.114 0.000 0.760 277 L CB -0.497 41.669 42.059 0.178 0.000 0.910 277 L HN 0.353 nan 8.230 nan 0.000 0.437 278 W N 0.246 121.401 121.300 -0.241 0.000 2.374 278 W HA -0.243 4.866 4.660 0.749 0.000 0.288 278 W C 2.084 178.546 176.519 -0.095 0.000 1.218 278 W CA 1.281 58.487 57.345 -0.232 0.000 1.245 278 W CB 0.031 29.137 29.460 -0.590 0.000 1.126 278 W HN 0.373 nan 8.180 nan 0.000 0.545 279 A N 0.347 123.094 122.820 -0.121 0.000 1.972 279 A HA -0.282 4.484 4.320 0.743 0.000 0.219 279 A C 1.879 179.396 177.584 -0.113 0.000 1.169 279 A CA 2.003 53.967 52.037 -0.121 0.000 0.635 279 A CB -0.904 18.075 19.000 -0.036 0.000 0.810 279 A HN 0.528 nan 8.150 nan 0.000 0.446 280 E N -0.356 119.818 120.200 -0.043 0.000 2.076 280 E HA -0.044 4.751 4.350 0.743 0.000 0.190 280 E C 1.865 178.490 176.600 0.042 0.000 0.979 280 E CA 0.679 57.090 56.400 0.018 0.000 0.807 280 E CB -0.114 29.636 29.700 0.083 0.000 0.761 280 E HN 0.628 nan 8.360 nan 0.000 0.454 281 L N 0.541 121.788 121.223 0.041 0.000 2.162 281 L HA -0.014 4.772 4.340 0.743 0.000 0.205 281 L C 2.633 179.488 176.870 -0.024 0.000 1.086 281 L CA 0.819 55.786 54.840 0.211 0.000 0.778 281 L CB -0.399 41.954 42.059 0.490 0.000 0.928 281 L HN 0.208 nan 8.230 nan 0.000 0.446 282 E N 1.045 120.831 120.200 -0.691 0.000 2.097 282 E HA -0.224 4.572 4.350 0.743 0.000 0.196 282 E C -0.616 175.859 176.600 -0.209 0.000 1.000 282 E CA 1.499 57.427 56.400 -0.788 0.000 0.804 282 E CB -0.563 28.434 29.700 -1.171 0.000 0.740 282 E HN 0.315 nan 8.360 nan 0.000 0.454 283 P HA -0.159 nan 4.420 nan 0.000 0.225 283 P C 0.214 177.551 177.300 0.062 0.000 1.148 283 P CA 1.595 64.687 63.100 -0.013 0.000 0.779 283 P CB -0.055 31.639 31.700 -0.010 0.000 0.780 284 K N -3.279 117.200 120.400 0.132 0.000 2.506 284 K HA 0.059 4.825 4.320 0.743 0.000 0.204 284 K C 0.069 176.731 176.600 0.104 0.000 1.045 284 K CA -0.528 55.876 56.287 0.195 0.000 1.074 284 K CB -0.226 32.468 32.500 0.322 0.000 0.842 284 K HN 0.002 nan 8.250 nan 0.000 0.514 285 W N 5.396 126.569 121.300 -0.212 0.000 2.343 285 W HA 0.024 5.130 4.660 0.743 0.000 0.337 285 W C -2.035 174.144 176.519 -0.566 0.000 1.320 285 W CA -0.751 56.295 57.345 -0.499 0.000 1.290 285 W CB 0.569 29.896 29.460 -0.221 0.000 1.206 285 W HN 0.124 nan 8.180 nan 0.000 0.565 286 P HA 0.095 nan 4.420 nan 0.000 0.276 286 P C 0.032 176.975 177.300 -0.596 0.000 1.252 286 P CA 0.093 62.597 63.100 -0.993 0.000 0.802 286 P CB 1.155 32.019 31.700 -1.392 0.000 1.035 287 K N -0.009 120.134 120.400 -0.428 0.000 2.217 287 K HA 0.204 4.969 4.320 0.743 0.000 0.202 287 K C 0.859 177.014 176.600 -0.742 0.000 1.051 287 K CA 0.943 56.985 56.287 -0.409 0.000 0.952 287 K CB 0.034 32.341 32.500 -0.322 0.000 0.736 287 K HN 0.606 nan 8.250 nan 0.000 0.453 288 A N -0.361 121.977 122.820 -0.802 0.000 2.601 288 A HA 0.529 5.295 4.320 0.743 0.000 0.291 288 A C -1.010 176.129 177.584 -0.741 0.000 1.075 288 A CA -0.915 50.529 52.037 -0.989 0.000 0.671 288 A CB 0.312 18.258 19.000 -1.756 0.000 1.277 288 A HN 0.271 nan 8.150 nan 0.000 0.417 289 F N 0.411 120.200 119.950 -0.268 0.000 2.983 289 F HA -0.238 4.734 4.527 0.743 0.000 0.288 289 F C 1.435 177.025 175.800 -0.350 0.000 0.980 289 F CA 1.089 58.885 58.000 -0.340 0.000 0.965 289 F CB -1.305 37.459 39.000 -0.394 0.000 0.967 289 F HN 0.910 nan 8.300 nan 0.000 0.800 290 W N 1.575 122.733 121.300 -0.237 0.000 2.392 290 W HA -0.174 4.931 4.660 0.742 0.000 0.279 290 W C 1.600 178.056 176.519 -0.105 0.000 1.225 290 W CA 1.622 58.740 57.345 -0.379 0.000 1.233 290 W CB -0.734 28.337 29.460 -0.647 0.000 1.122 290 W HN 0.461 nan 8.180 nan 0.000 0.561 291 D N 0.945 120.603 120.400 -1.236 0.000 2.097 291 D HA -0.238 4.848 4.640 0.743 0.000 0.197 291 D C 1.291 177.360 176.300 -0.385 0.000 0.984 291 D CA 1.715 55.113 54.000 -1.004 0.000 0.826 291 D CB -1.125 39.033 40.800 -1.071 0.000 0.973 291 D HN -0.009 nan 8.370 nan 0.000 0.460 292 D N -0.591 119.630 120.400 -0.299 0.000 2.224 292 D HA -0.060 5.026 4.640 0.743 0.000 0.205 292 D C 1.617 177.857 176.300 -0.100 0.000 0.965 292 D CA 0.384 54.261 54.000 -0.204 0.000 0.852 292 D CB -0.520 40.150 40.800 -0.217 0.000 0.947 292 D HN 0.399 nan 8.370 nan 0.000 0.494 293 W N 1.021 122.180 121.300 -0.236 0.000 2.379 293 W HA -0.088 5.017 4.660 0.742 0.000 0.307 293 W C 2.080 178.513 176.519 -0.144 0.000 1.200 293 W CA 1.137 58.373 57.345 -0.182 0.000 1.297 293 W CB -0.258 29.070 29.460 -0.219 0.000 1.140 293 W HN -0.170 nan 8.180 nan 0.000 0.507 294 M N 0.417 119.976 119.600 -0.070 0.000 2.279 294 M HA -0.149 4.777 4.480 0.743 0.000 0.264 294 M C 1.861 178.081 176.300 -0.133 0.000 1.062 294 M CA 1.542 56.708 55.300 -0.222 0.000 1.099 294 M CB -0.431 31.934 32.600 -0.392 0.000 1.394 294 M HN -0.041 nan 8.290 nan 0.000 0.426 295 R N -0.203 120.188 120.500 -0.182 0.000 2.280 295 R HA 0.044 4.830 4.340 0.743 0.000 0.207 295 R C 0.341 176.501 176.300 -0.233 0.000 1.043 295 R CA 0.289 56.265 56.100 -0.206 0.000 1.006 295 R CB -0.137 29.967 30.300 -0.327 0.000 0.885 295 R HN 0.358 nan 8.270 nan 0.000 0.467 296 R N 1.226 121.567 120.500 -0.265 0.000 2.594 296 R HA 0.044 4.830 4.340 0.743 0.000 0.272 296 R C -1.517 174.618 176.300 -0.274 0.000 1.074 296 R CA -1.458 54.486 56.100 -0.259 0.000 1.105 296 R CB 0.313 30.441 30.300 -0.286 0.000 1.008 296 R HN -0.046 nan 8.270 nan 0.000 0.472 297 P HA -0.221 nan 4.420 nan 0.000 0.217 297 P C 0.514 177.675 177.300 -0.231 0.000 1.150 297 P CA 1.424 64.398 63.100 -0.210 0.000 0.832 297 P CB 0.158 31.773 31.700 -0.142 0.000 0.787 298 E N -0.036 120.031 120.200 -0.221 0.000 2.409 298 E HA -0.164 4.632 4.350 0.743 0.000 0.198 298 E C 1.468 177.906 176.600 -0.271 0.000 1.024 298 E CA 0.980 57.258 56.400 -0.204 0.000 0.861 298 E CB -0.438 29.168 29.700 -0.158 0.000 0.788 298 E HN 0.254 nan 8.360 nan 0.000 0.521 299 Q N 0.579 120.147 119.800 -0.386 0.000 2.387 299 Q HA 0.203 4.989 4.340 0.743 0.000 0.208 299 Q C 2.125 177.887 176.000 -0.397 0.000 0.935 299 Q CA 0.990 56.560 55.803 -0.388 0.000 0.891 299 Q CB -0.125 28.237 28.738 -0.626 0.000 1.007 299 Q HN 0.207 nan 8.270 nan 0.000 0.548 300 R N 1.242 121.397 120.500 -0.575 0.000 2.096 300 R HA -0.079 4.707 4.340 0.743 0.000 0.235 300 R C -0.086 175.728 176.300 -0.811 0.000 1.127 300 R CA 1.105 56.540 56.100 -1.109 0.000 0.968 300 R CB 0.074 29.957 30.300 -0.696 0.000 0.861 300 R HN 0.062 nan 8.270 nan 0.000 0.440 301 K N -1.353 118.780 120.400 -0.444 0.000 3.077 301 K HA -0.200 4.566 4.320 0.743 0.000 0.264 301 K C 0.425 176.872 176.600 -0.255 0.000 1.008 301 K CA 0.343 56.458 56.287 -0.287 0.000 0.740 301 K CB -1.846 30.515 32.500 -0.232 0.000 1.273 301 K HN 0.707 nan 8.250 nan 0.000 0.477 302 G N -0.218 108.436 108.800 -0.242 0.000 2.189 302 G HA2 -0.381 4.025 3.960 0.743 0.000 0.267 302 G HA3 -0.381 4.025 3.960 0.743 0.000 0.267 302 G C 0.144 174.955 174.900 -0.148 0.000 0.975 302 G CA 0.766 45.786 45.100 -0.133 0.000 0.644 302 G HN 0.435 nan 8.290 nan 0.000 0.537 303 R N 0.321 120.612 120.500 -0.348 0.000 2.560 303 R HA 0.680 5.466 4.340 0.743 0.000 0.270 303 R C 0.562 176.741 176.300 -0.202 0.000 1.074 303 R CA 0.319 56.231 56.100 -0.313 0.000 1.140 303 R CB 0.935 30.941 30.300 -0.491 0.000 1.073 303 R HN 0.502 nan 8.270 nan 0.000 0.527 304 A N 1.052 123.912 122.820 0.066 0.000 2.346 304 A HA 0.644 5.410 4.320 0.743 0.000 0.313 304 A C -0.876 176.930 177.584 0.370 0.000 1.140 304 A CA -0.641 51.538 52.037 0.236 0.000 0.826 304 A CB 1.243 20.389 19.000 0.244 0.000 1.332 304 A HN 0.739 nan 8.150 nan 0.000 0.457 305 c N -0.459 118.350 118.600 0.348 0.000 2.667 305 c HA 0.678 5.694 4.570 0.743 0.000 0.323 305 c C 0.191 174.367 174.090 0.142 0.000 1.214 305 c CA -0.562 55.956 56.329 0.314 0.000 1.721 305 c CB 1.325 44.053 42.510 0.363 0.000 2.275 305 c HN 0.638 nan 8.230 nan 0.000 0.491 306 V N 2.955 122.929 119.914 0.100 0.000 2.607 306 V HA 0.633 5.199 4.120 0.743 0.000 0.289 306 V C 0.027 176.200 176.094 0.132 0.000 1.053 306 V CA -0.033 62.280 62.300 0.022 0.000 0.996 306 V CB 1.264 33.057 31.823 -0.050 0.000 0.995 306 V HN 1.038 nan 8.190 nan 0.000 0.476 307 R N 5.692 126.275 120.500 0.138 0.000 2.740 307 R HA 0.759 5.545 4.340 0.743 0.000 0.273 307 R C -3.193 173.210 176.300 0.171 0.000 0.998 307 R CA -1.811 54.393 56.100 0.173 0.000 0.900 307 R CB 1.731 32.127 30.300 0.159 0.000 1.223 307 R HN 0.410 nan 8.270 nan 0.000 0.466 308 P HA 0.218 nan 4.420 nan 0.000 0.283 308 P C -0.521 176.864 177.300 0.142 0.000 1.271 308 P CA -0.495 62.640 63.100 0.060 0.000 0.841 308 P CB 1.963 33.535 31.700 -0.212 0.000 1.122 309 E N 1.410 121.752 120.200 0.237 0.000 2.077 309 E HA -0.053 4.743 4.350 0.743 0.000 0.193 309 E C 0.210 176.843 176.600 0.055 0.000 0.989 309 E CA 1.424 57.968 56.400 0.240 0.000 0.800 309 E CB -0.317 29.545 29.700 0.270 0.000 0.746 309 E HN 0.431 nan 8.360 nan 0.000 0.452 310 I N 0.658 121.230 120.570 0.004 0.000 2.406 310 I HA 0.188 4.803 4.170 0.743 0.000 0.290 310 I C -0.154 175.894 176.117 -0.115 0.000 0.999 310 I CA -0.981 60.283 61.300 -0.059 0.000 1.124 310 I CB 1.862 39.839 38.000 -0.039 0.000 1.289 310 I HN -0.097 nan 8.210 nan 0.000 0.441 311 S N 3.672 119.276 115.700 -0.160 0.000 2.560 311 S HA 0.143 5.059 4.470 0.743 0.000 0.284 311 S C 0.891 175.435 174.600 -0.094 0.000 1.327 311 S CA -0.084 58.012 58.200 -0.173 0.000 1.055 311 S CB 0.395 63.402 63.200 -0.323 0.000 0.868 311 S HN 0.516 nan 8.310 nan 0.000 0.506 312 R N 1.610 122.079 120.500 -0.052 0.000 2.334 312 R HA 0.230 5.016 4.340 0.743 0.000 0.216 312 R C 0.147 176.584 176.300 0.228 0.000 0.905 312 R CA 0.269 56.386 56.100 0.030 0.000 1.064 312 R CB 0.317 30.546 30.300 -0.117 0.000 1.046 312 R HN 0.790 nan 8.270 nan 0.000 0.508 313 T N -3.533 111.173 114.554 0.255 0.000 2.900 313 T HA 0.642 5.438 4.350 0.743 0.000 0.303 313 T C -0.542 174.364 174.700 0.343 0.000 1.142 313 T CA -0.810 61.480 62.100 0.317 0.000 1.007 313 T CB 2.187 71.311 68.868 0.425 0.000 1.156 313 T HN 0.004 nan 8.240 nan 0.000 0.490 314 M N 1.739 121.534 119.600 0.324 0.000 2.378 314 M HA 0.523 5.449 4.480 0.743 0.000 0.289 314 M C -1.233 175.262 176.300 0.324 0.000 1.136 314 M CA -0.400 55.116 55.300 0.360 0.000 0.917 314 M CB 2.482 35.195 32.600 0.188 0.000 1.669 314 M HN 0.888 nan 8.290 nan 0.000 0.461 315 T N 2.992 117.747 114.554 0.335 0.000 2.875 315 T HA 0.581 5.377 4.350 0.743 0.000 0.284 315 T C -0.047 174.820 174.700 0.279 0.000 0.995 315 T CA -0.411 61.763 62.100 0.123 0.000 1.060 315 T CB 0.374 69.278 68.868 0.060 0.000 0.967 315 T HN 0.527 nan 8.240 nan 0.000 0.476 316 F N 1.285 121.376 119.950 0.235 0.000 2.688 316 F HA 0.510 5.480 4.527 0.738 0.000 0.310 316 F C 1.186 176.968 175.800 -0.029 0.000 1.098 316 F CA -1.081 57.042 58.000 0.204 0.000 1.228 316 F CB -0.286 38.776 39.000 0.104 0.000 1.042 316 F HN 0.562 nan 8.300 nan 0.000 0.557 317 G N 2.042 110.703 108.800 -0.232 0.000 3.102 317 G HA2 0.082 4.488 3.960 0.743 0.000 0.264 317 G HA3 0.082 4.488 3.960 0.743 0.000 0.264 317 G C 1.151 175.695 174.900 -0.593 0.000 0.788 317 G CA -0.372 44.542 45.100 -0.309 0.000 2.029 317 G HN 0.442 nan 8.290 nan 0.000 0.608 318 R N 0.355 120.262 120.500 -0.988 0.000 2.081 318 R HA -0.071 4.715 4.340 0.743 0.000 0.235 318 R C 1.036 177.066 176.300 -0.450 0.000 1.131 318 R CA 1.069 56.419 56.100 -1.250 0.000 0.960 318 R CB 0.063 29.813 30.300 -0.916 0.000 0.856 318 R HN 0.247 nan 8.270 nan 0.000 0.436 319 K N 0.206 120.446 120.400 -0.266 0.000 2.213 319 K HA 0.384 5.150 4.320 0.743 0.000 0.270 319 K C -0.685 175.853 176.600 -0.103 0.000 1.002 319 K CA 0.029 56.242 56.287 -0.123 0.000 0.868 319 K CB 1.621 34.076 32.500 -0.075 0.000 1.093 319 K HN 0.274 nan 8.250 nan 0.000 0.454 320 G N 1.054 109.813 108.800 -0.069 0.000 2.694 320 G HA2 0.115 4.521 3.960 0.743 0.000 0.246 320 G HA3 0.115 4.521 3.960 0.743 0.000 0.246 320 G C -0.152 174.710 174.900 -0.064 0.000 1.205 320 G CA -0.274 44.789 45.100 -0.061 0.000 0.891 320 G HN 0.240 nan 8.290 nan 0.000 0.515 321 V N 0.495 120.357 119.914 -0.088 0.000 2.515 321 V HA 0.040 4.606 4.120 0.743 0.000 0.250 321 V C 1.872 177.865 176.094 -0.168 0.000 1.058 321 V CA 2.212 64.410 62.300 -0.170 0.000 1.064 321 V CB 0.183 31.810 31.823 -0.326 0.000 0.675 321 V HN 0.579 nan 8.190 nan 0.000 0.461 322 S N -1.760 113.898 115.700 -0.070 0.000 2.694 322 S HA 0.297 5.213 4.470 0.743 0.000 0.278 322 S C -0.115 174.419 174.600 -0.110 0.000 1.152 322 S CA -0.715 57.450 58.200 -0.058 0.000 1.010 322 S CB 0.452 63.752 63.200 0.168 0.000 1.104 322 S HN 0.529 nan 8.310 nan 0.000 0.547 323 H N 0.225 119.410 119.070 0.190 0.000 2.502 323 H HA 0.258 5.261 4.556 0.744 0.000 0.327 323 H C 1.343 176.774 175.328 0.171 0.000 1.099 323 H CA 0.185 56.323 56.048 0.150 0.000 1.323 323 H CB 0.727 30.578 29.762 0.148 0.000 1.450 323 H HN 0.855 nan 8.280 nan 0.000 0.502 324 G N 1.854 110.804 108.800 0.250 0.000 2.615 324 G HA2 -0.249 4.157 3.960 0.743 0.000 0.213 324 G HA3 -0.249 4.157 3.960 0.743 0.000 0.213 324 G C 1.362 176.443 174.900 0.301 0.000 1.135 324 G CA 0.505 45.745 45.100 0.234 0.000 0.772 324 G HN 0.691 nan 8.290 nan 0.000 0.542 325 Q N -0.518 119.463 119.800 0.300 0.000 1.985 325 Q HA -0.251 4.535 4.340 0.743 0.000 0.207 325 Q C 2.110 178.327 176.000 0.362 0.000 0.996 325 Q CA 1.641 57.618 55.803 0.289 0.000 0.851 325 Q CB -0.368 28.525 28.738 0.258 0.000 0.921 325 Q HN 0.388 nan 8.270 nan 0.000 0.418 326 F N 0.462 120.536 119.950 0.207 0.000 2.171 326 F HA -0.168 4.806 4.527 0.744 0.000 0.300 326 F C 1.885 177.826 175.800 0.235 0.000 1.090 326 F CA 1.186 59.309 58.000 0.205 0.000 1.293 326 F CB -0.734 38.375 39.000 0.183 0.000 1.013 326 F HN 0.250 nan 8.300 nan 0.000 0.486 327 F N 1.132 121.143 119.950 0.102 0.000 2.102 327 F HA -0.199 4.773 4.527 0.742 0.000 0.298 327 F C 2.212 177.980 175.800 -0.054 0.000 1.105 327 F CA 2.107 60.079 58.000 -0.046 0.000 1.239 327 F CB -0.570 38.432 39.000 0.003 0.000 0.991 327 F HN -0.137 nan 8.300 nan 0.000 0.474 328 D N -0.312 120.217 120.400 0.215 0.000 2.219 328 D HA -0.140 4.946 4.640 0.743 0.000 0.205 328 D C 2.035 178.404 176.300 0.114 0.000 0.970 328 D CA 1.156 55.229 54.000 0.121 0.000 0.851 328 D CB -0.247 40.682 40.800 0.215 0.000 0.943 328 D HN 0.514 nan 8.370 nan 0.000 0.488 329 Q N -1.634 118.279 119.800 0.188 0.000 2.396 329 Q HA 0.015 4.801 4.340 0.743 0.000 0.209 329 Q C 1.092 177.312 176.000 0.368 0.000 0.906 329 Q CA 0.566 56.544 55.803 0.292 0.000 0.927 329 Q CB 0.805 29.700 28.738 0.263 0.000 1.069 329 Q HN 0.351 nan 8.270 nan 0.000 0.523 330 H N -0.827 118.271 119.070 0.046 0.000 1.775 330 H HA 0.180 5.182 4.556 0.744 0.000 0.164 330 H C 1.561 176.759 175.328 -0.216 0.000 0.968 330 H CA 0.053 56.096 56.048 -0.008 0.000 1.007 330 H CB -0.152 29.550 29.762 -0.099 0.000 0.967 330 H HN -0.034 nan 8.280 nan 0.000 0.327 331 L N 1.844 122.720 121.223 -0.578 0.000 2.079 331 L HA -0.171 4.615 4.340 0.743 0.000 0.210 331 L C 2.324 178.781 176.870 -0.689 0.000 1.081 331 L CA 2.057 56.562 54.840 -0.558 0.000 0.752 331 L CB -0.529 41.287 42.059 -0.405 0.000 0.896 331 L HN 0.399 nan 8.230 nan 0.000 0.433 332 K N 0.070 119.765 120.400 -1.175 0.000 2.360 332 K HA -0.155 4.611 4.320 0.743 0.000 0.201 332 K C 1.485 177.572 176.600 -0.855 0.000 1.046 332 K CA 1.561 57.131 56.287 -1.194 0.000 0.945 332 K CB -0.391 31.275 32.500 -1.389 0.000 0.750 332 K HN 0.253 nan 8.250 nan 0.000 0.464 333 F N 1.404 121.133 119.950 -0.368 0.000 2.765 333 F HA 0.239 5.213 4.527 0.745 0.000 0.302 333 F C 0.527 176.150 175.800 -0.295 0.000 1.111 333 F CA -0.801 57.034 58.000 -0.274 0.000 1.359 333 F CB 0.271 39.128 39.000 -0.239 0.000 1.097 333 F HN -0.122 nan 8.300 nan 0.000 0.577 334 I N 2.293 122.702 120.570 -0.267 0.000 2.517 334 I HA -0.030 4.585 4.170 0.743 0.000 0.285 334 I C 0.550 176.530 176.117 -0.228 0.000 1.106 334 I CA -0.042 61.045 61.300 -0.355 0.000 1.402 334 I CB 0.299 37.912 38.000 -0.645 0.000 1.399 334 I HN 0.103 nan 8.210 nan 0.000 0.535 335 K N 6.355 126.641 120.400 -0.189 0.000 2.276 335 K HA 0.233 4.999 4.320 0.743 0.000 0.283 335 K C -0.779 175.760 176.600 -0.103 0.000 1.044 335 K CA -0.652 55.569 56.287 -0.109 0.000 0.944 335 K CB 0.838 33.289 32.500 -0.081 0.000 1.012 335 K HN 0.369 nan 8.250 nan 0.000 0.472 336 L N 4.627 125.826 121.223 -0.041 0.000 2.276 336 L HA 0.238 5.024 4.340 0.743 0.000 0.286 336 L C -0.372 176.494 176.870 -0.007 0.000 1.061 336 L CA -0.099 54.736 54.840 -0.008 0.000 0.807 336 L CB 0.733 42.821 42.059 0.049 0.000 1.177 336 L HN 0.728 nan 8.230 nan 0.000 0.429 337 N N 2.993 121.682 118.700 -0.019 0.000 2.458 337 N HA 0.044 5.229 4.740 0.743 0.000 0.258 337 N C 0.152 175.664 175.510 0.003 0.000 1.219 337 N CA 0.517 53.556 53.050 -0.019 0.000 0.902 337 N CB 0.685 39.148 38.487 -0.040 0.000 1.076 337 N HN 0.574 nan 8.380 nan 0.000 0.455 338 Q N 1.056 120.863 119.800 0.012 0.000 2.140 338 Q HA 0.077 4.863 4.340 0.743 0.000 0.227 338 Q C -0.661 175.367 176.000 0.046 0.000 0.798 338 Q CA 0.038 55.863 55.803 0.037 0.000 0.987 338 Q CB 0.378 29.147 28.738 0.053 0.000 1.161 338 Q HN 0.716 nan 8.270 nan 0.000 0.480 339 Q N 0.673 120.486 119.800 0.023 0.000 2.360 339 Q HA 0.232 5.018 4.340 0.743 0.000 0.254 339 Q C -1.077 174.939 176.000 0.026 0.000 0.975 339 Q CA -0.493 55.330 55.803 0.034 0.000 0.912 339 Q CB 0.517 29.256 28.738 0.002 0.000 1.212 339 Q HN 0.027 nan 8.270 nan 0.000 0.452 340 F N 4.562 124.488 119.950 -0.041 0.000 2.571 340 F HA 0.135 5.106 4.527 0.740 0.000 0.384 340 F C -0.873 174.870 175.800 -0.095 0.000 1.058 340 F CA 0.065 58.036 58.000 -0.049 0.000 1.200 340 F CB 0.514 39.500 39.000 -0.024 0.000 1.077 340 F HN 0.234 nan 8.300 nan 0.000 0.558 341 V N 8.981 128.441 119.914 -0.756 0.000 2.417 341 V HA 0.300 4.866 4.120 0.743 0.000 0.291 341 V C -1.920 173.644 176.094 -0.883 0.000 1.024 341 V CA -1.573 60.287 62.300 -0.734 0.000 0.861 341 V CB 1.650 32.843 31.823 -1.050 0.000 0.985 341 V HN 0.614 nan 8.190 nan 0.000 0.436 342 P HA 0.179 nan 4.420 nan 0.000 0.225 342 P C 0.745 178.002 177.300 -0.073 0.000 1.813 342 P CA -0.134 62.943 63.100 -0.037 0.000 1.013 342 P CB -0.111 31.681 31.700 0.154 0.000 1.961 343 F N 0.982 120.907 119.950 -0.042 0.000 2.192 343 F HA -0.212 4.759 4.527 0.741 0.000 0.301 343 F C 2.549 178.376 175.800 0.046 0.000 1.079 343 F CA 2.147 60.153 58.000 0.010 0.000 1.303 343 F CB -1.268 37.740 39.000 0.014 0.000 1.024 343 F HN 0.186 nan 8.300 nan 0.000 0.494 344 T N -2.538 112.164 114.554 0.247 0.000 3.051 344 T HA -0.154 4.642 4.350 0.743 0.000 0.269 344 T C 1.381 176.164 174.700 0.138 0.000 1.127 344 T CA 0.967 63.177 62.100 0.183 0.000 1.107 344 T CB -0.276 68.701 68.868 0.183 0.000 0.898 344 T HN 0.420 nan 8.240 nan 0.000 0.517 345 Q N 0.120 119.993 119.800 0.122 0.000 2.282 345 Q HA 0.395 5.181 4.340 0.743 0.000 0.206 345 Q C 0.178 176.225 176.000 0.078 0.000 0.878 345 Q CA -0.097 55.759 55.803 0.089 0.000 0.944 345 Q CB 0.380 29.164 28.738 0.077 0.000 1.100 345 Q HN 0.531 nan 8.270 nan 0.000 0.509 346 L N 0.492 121.773 121.223 0.097 0.000 2.375 346 L HA 0.346 5.132 4.340 0.743 0.000 0.268 346 L C 0.030 176.976 176.870 0.127 0.000 1.058 346 L CA -0.903 53.999 54.840 0.103 0.000 0.803 346 L CB 0.770 42.901 42.059 0.120 0.000 1.212 346 L HN -0.090 nan 8.230 nan 0.000 0.451 347 D N 1.795 122.275 120.400 0.133 0.000 2.380 347 D HA 0.216 5.302 4.640 0.743 0.000 0.230 347 D C 0.279 176.713 176.300 0.224 0.000 1.154 347 D CA -0.070 54.015 54.000 0.142 0.000 0.859 347 D CB 0.968 41.838 40.800 0.118 0.000 1.045 347 D HN 0.373 nan 8.370 nan 0.000 0.495 348 L N 2.959 124.269 121.223 0.146 0.000 2.685 348 L HA 0.021 4.807 4.340 0.743 0.000 0.233 348 L C 2.138 178.961 176.870 -0.079 0.000 1.173 348 L CA -0.100 54.759 54.840 0.032 0.000 0.961 348 L CB -0.197 41.834 42.059 -0.048 0.000 1.217 348 L HN 0.313 nan 8.230 nan 0.000 0.478 349 S N -0.089 115.651 115.700 0.066 0.000 2.440 349 S HA -0.265 4.651 4.470 0.743 0.000 0.238 349 S C 1.958 176.602 174.600 0.072 0.000 1.010 349 S CA 1.136 59.366 58.200 0.050 0.000 0.972 349 S CB -0.702 62.548 63.200 0.083 0.000 0.774 349 S HN 0.687 nan 8.310 nan 0.000 0.501 350 Y N 1.029 121.369 120.300 0.067 0.000 2.483 350 Y HA 0.254 5.250 4.550 0.743 0.000 0.291 350 Y C 1.660 177.662 175.900 0.170 0.000 1.143 350 Y CA 0.345 58.506 58.100 0.101 0.000 1.289 350 Y CB -0.599 37.910 38.460 0.082 0.000 0.983 350 Y HN 0.215 nan 8.280 nan 0.000 0.556 351 L N 0.625 121.623 121.223 -0.374 0.000 2.509 351 L HA 0.038 4.824 4.340 0.743 0.000 0.222 351 L C 0.785 177.560 176.870 -0.157 0.000 1.123 351 L CA 0.102 54.736 54.840 -0.342 0.000 0.856 351 L CB -0.341 41.399 42.059 -0.532 0.000 0.985 351 L HN 0.256 nan 8.230 nan 0.000 0.456 352 Q N 0.359 120.127 119.800 -0.053 0.000 2.361 352 Q HA -0.122 4.663 4.340 0.743 0.000 0.276 352 Q C 0.850 176.887 176.000 0.062 0.000 1.022 352 Q CA 0.143 55.944 55.803 -0.003 0.000 0.898 352 Q CB 0.690 29.442 28.738 0.024 0.000 1.246 352 Q HN 0.199 nan 8.270 nan 0.000 0.410 353 Q N 2.117 121.953 119.800 0.060 0.000 2.077 353 Q HA -0.285 4.501 4.340 0.743 0.000 0.206 353 Q C 1.788 177.888 176.000 0.167 0.000 0.989 353 Q CA 2.041 57.919 55.803 0.124 0.000 0.853 353 Q CB 0.141 28.945 28.738 0.109 0.000 0.907 353 Q HN 0.747 nan 8.270 nan 0.000 0.418 354 E N 0.031 120.303 120.200 0.121 0.000 2.058 354 E HA -0.235 4.561 4.350 0.743 0.000 0.194 354 E C 1.839 178.520 176.600 0.136 0.000 0.997 354 E CA 1.456 57.924 56.400 0.114 0.000 0.801 354 E CB -0.539 29.209 29.700 0.080 0.000 0.746 354 E HN 0.424 nan 8.360 nan 0.000 0.450 355 A N 0.647 123.553 122.820 0.142 0.000 1.873 355 A HA -0.151 4.614 4.320 0.743 0.000 0.215 355 A C 2.189 179.894 177.584 0.201 0.000 1.186 355 A CA 1.361 53.490 52.037 0.153 0.000 0.616 355 A CB -1.061 18.031 19.000 0.155 0.000 0.823 355 A HN 0.362 nan 8.150 nan 0.000 0.442 356 Y N 0.951 121.321 120.300 0.116 0.000 2.145 356 Y HA -0.221 4.775 4.550 0.744 0.000 0.286 356 Y C 1.775 177.812 175.900 0.228 0.000 1.145 356 Y CA 2.163 60.351 58.100 0.146 0.000 1.148 356 Y CB -0.085 38.395 38.460 0.032 0.000 0.981 356 Y HN 0.341 nan 8.280 nan 0.000 0.507 357 D N -0.716 119.918 120.400 0.392 0.000 2.310 357 D HA -0.118 4.968 4.640 0.743 0.000 0.212 357 D C 2.112 178.535 176.300 0.206 0.000 0.965 357 D CA 0.844 55.054 54.000 0.349 0.000 0.879 357 D CB -0.171 40.815 40.800 0.309 0.000 0.921 357 D HN 0.380 nan 8.370 nan 0.000 0.510 358 R N 0.385 120.976 120.500 0.152 0.000 2.055 358 R HA -0.055 4.731 4.340 0.743 0.000 0.221 358 R C 1.148 177.484 176.300 0.061 0.000 1.154 358 R CA 0.852 57.009 56.100 0.095 0.000 0.975 358 R CB 0.194 30.542 30.300 0.080 0.000 0.869 358 R HN -0.086 nan 8.270 nan 0.000 0.437 359 D N 0.220 120.650 120.400 0.050 0.000 2.097 359 D HA -0.151 4.935 4.640 0.743 0.000 0.197 359 D C 1.619 177.892 176.300 -0.046 0.000 0.984 359 D CA 1.030 55.034 54.000 0.006 0.000 0.826 359 D CB -0.320 40.494 40.800 0.024 0.000 0.973 359 D HN 0.159 nan 8.370 nan 0.000 0.460 360 F N 1.286 121.074 119.950 -0.270 0.000 2.146 360 F HA -0.099 4.875 4.527 0.744 0.000 0.298 360 F C 2.064 177.750 175.800 -0.190 0.000 1.096 360 F CA 0.785 58.568 58.000 -0.362 0.000 1.275 360 F CB -0.047 38.439 39.000 -0.857 0.000 1.008 360 F HN -0.136 nan 8.300 nan 0.000 0.480 361 L N -0.087 121.122 121.223 -0.022 0.000 2.093 361 L HA -0.150 4.636 4.340 0.743 0.000 0.208 361 L C 2.697 179.556 176.870 -0.018 0.000 1.085 361 L CA 1.724 56.576 54.840 0.021 0.000 0.755 361 L CB -2.025 40.143 42.059 0.182 0.000 0.904 361 L HN 0.272 nan 8.230 nan 0.000 0.435 362 A N -0.268 122.531 122.820 -0.034 0.000 1.933 362 A HA -0.233 4.533 4.320 0.743 0.000 0.218 362 A C 2.500 180.014 177.584 -0.116 0.000 1.175 362 A CA 1.548 53.567 52.037 -0.030 0.000 0.628 362 A CB -0.521 18.466 19.000 -0.022 0.000 0.814 362 A HN 0.346 nan 8.150 nan 0.000 0.444 363 R N -0.364 119.994 120.500 -0.238 0.000 2.066 363 R HA -0.080 4.706 4.340 0.743 0.000 0.232 363 R C 1.930 177.970 176.300 -0.432 0.000 1.131 363 R CA 1.766 57.681 56.100 -0.309 0.000 0.955 363 R CB -0.393 29.677 30.300 -0.383 0.000 0.851 363 R HN 0.295 nan 8.270 nan 0.000 0.432 364 V N 0.170 119.663 119.914 -0.702 0.000 2.295 364 V HA -0.243 4.322 4.120 0.743 0.000 0.246 364 V C 1.734 177.454 176.094 -0.624 0.000 1.049 364 V CA 1.738 63.510 62.300 -0.881 0.000 1.024 364 V CB -0.560 30.604 31.823 -1.098 0.000 0.648 364 V HN 0.378 nan 8.190 nan 0.000 0.447 365 Y N 0.541 120.713 120.300 -0.213 0.000 2.544 365 Y HA 0.149 5.145 4.550 0.743 0.000 0.286 365 Y C 2.299 178.145 175.900 -0.090 0.000 1.141 365 Y CA 0.724 58.752 58.100 -0.120 0.000 1.299 365 Y CB -0.298 38.106 38.460 -0.093 0.000 1.030 365 Y HN 0.290 nan 8.280 nan 0.000 0.543 366 G N -0.265 108.518 108.800 -0.028 0.000 2.777 366 G HA2 0.211 4.617 3.960 0.743 0.000 0.211 366 G HA3 0.211 4.617 3.960 0.743 0.000 0.211 366 G C 0.645 175.520 174.900 -0.041 0.000 1.149 366 G CA 0.315 45.401 45.100 -0.024 0.000 0.785 366 G HN 0.298 nan 8.290 nan 0.000 0.536 367 A N 1.419 124.194 122.820 -0.075 0.000 2.371 367 A HA 0.590 5.356 4.320 0.743 0.000 0.257 367 A C -1.874 175.690 177.584 -0.033 0.000 1.089 367 A CA -1.116 50.890 52.037 -0.052 0.000 0.794 367 A CB 0.343 19.319 19.000 -0.041 0.000 1.029 367 A HN 0.175 nan 8.150 nan 0.000 0.488 368 P HA 0.041 nan 4.420 nan 0.000 0.268 368 P C -0.738 176.550 177.300 -0.021 0.000 1.205 368 P CA 0.024 63.113 63.100 -0.018 0.000 0.771 368 P CB 0.558 32.246 31.700 -0.020 0.000 0.858 369 Q N 1.979 121.772 119.800 -0.012 0.000 2.243 369 Q HA 0.519 5.305 4.340 0.743 0.000 0.252 369 Q C -1.042 174.943 176.000 -0.024 0.000 0.909 369 Q CA -0.612 55.184 55.803 -0.012 0.000 0.922 369 Q CB 0.647 29.391 28.738 0.010 0.000 1.215 369 Q HN 0.467 nan 8.270 nan 0.000 0.427 370 L N 2.696 123.894 121.223 -0.042 0.000 2.388 370 L HA 0.367 5.153 4.340 0.743 0.000 0.264 370 L C -0.680 176.135 176.870 -0.093 0.000 0.998 370 L CA -1.163 53.642 54.840 -0.060 0.000 0.817 370 L CB 2.295 44.313 42.059 -0.067 0.000 1.338 370 L HN 0.599 nan 8.230 nan 0.000 0.414 371 Q N 1.053 120.793 119.800 -0.100 0.000 2.373 371 Q HA 0.033 4.819 4.340 0.743 0.000 0.255 371 Q C 0.972 176.836 176.000 -0.228 0.000 0.980 371 Q CA 0.077 55.787 55.803 -0.155 0.000 0.882 371 Q CB 1.682 30.354 28.738 -0.110 0.000 1.249 371 Q HN 0.556 nan 8.270 nan 0.000 0.438 372 V N 3.025 122.701 119.914 -0.398 0.000 2.380 372 V HA -0.335 4.231 4.120 0.743 0.000 0.251 372 V C 1.310 177.239 176.094 -0.275 0.000 1.063 372 V CA 2.319 64.357 62.300 -0.437 0.000 1.055 372 V CB -0.001 31.354 31.823 -0.780 0.000 0.657 372 V HN 0.734 nan 8.190 nan 0.000 0.455 373 E N 0.119 120.195 120.200 -0.206 0.000 2.110 373 E HA -0.198 4.598 4.350 0.743 0.000 0.193 373 E C 2.229 178.777 176.600 -0.087 0.000 0.988 373 E CA 1.449 57.777 56.400 -0.120 0.000 0.804 373 E CB -0.289 29.363 29.700 -0.080 0.000 0.745 373 E HN 0.611 nan 8.360 nan 0.000 0.458 374 K N 0.068 120.414 120.400 -0.089 0.000 2.097 374 K HA -0.049 4.717 4.320 0.743 0.000 0.205 374 K C 2.041 178.615 176.600 -0.044 0.000 1.050 374 K CA 1.037 57.291 56.287 -0.055 0.000 0.938 374 K CB -0.031 32.437 32.500 -0.053 0.000 0.718 374 K HN 0.005 nan 8.250 nan 0.000 0.442 375 V N 1.232 121.093 119.914 -0.089 0.000 2.358 375 V HA -0.208 4.358 4.120 0.743 0.000 0.246 375 V C 2.243 178.327 176.094 -0.016 0.000 1.047 375 V CA 1.511 63.766 62.300 -0.076 0.000 1.035 375 V CB -0.454 31.256 31.823 -0.189 0.000 0.658 375 V HN 0.258 nan 8.190 nan 0.000 0.452 376 R N 0.582 121.015 120.500 -0.113 0.000 2.096 376 R HA -0.170 4.616 4.340 0.743 0.000 0.240 376 R C 2.285 178.695 176.300 0.183 0.000 1.139 376 R CA 2.103 58.207 56.100 0.007 0.000 0.952 376 R CB -0.679 29.582 30.300 -0.064 0.000 0.854 376 R HN 0.716 nan 8.270 nan 0.000 0.436 377 T N -2.127 112.475 114.554 0.079 0.000 3.148 377 T HA 0.052 4.848 4.350 0.743 0.000 0.253 377 T C 0.358 175.098 174.700 0.066 0.000 1.134 377 T CA 0.204 62.344 62.100 0.068 0.000 1.051 377 T CB -0.065 68.819 68.868 0.026 0.000 0.959 377 T HN 0.224 nan 8.240 nan 0.000 0.525 378 N N 1.633 120.390 118.700 0.095 0.000 2.783 378 N HA -0.119 5.067 4.740 0.743 0.000 0.247 378 N C -1.313 174.215 175.510 0.029 0.000 1.089 378 N CA 0.530 53.621 53.050 0.069 0.000 0.690 378 N CB -1.493 37.022 38.487 0.047 0.000 0.991 378 N HN 0.610 nan 8.380 nan 0.000 0.552 379 D N 0.656 121.066 120.400 0.018 0.000 2.348 379 D HA 0.285 5.371 4.640 0.743 0.000 0.249 379 D C 0.638 176.936 176.300 -0.003 0.000 1.110 379 D CA -0.157 53.844 54.000 0.002 0.000 0.967 379 D CB 0.504 41.301 40.800 -0.006 0.000 1.139 379 D HN 0.121 nan 8.370 nan 0.000 0.466 380 R N 1.114 121.609 120.500 -0.007 0.000 3.205 380 R HA -0.195 4.591 4.340 0.743 0.000 0.249 380 R C 0.584 176.878 176.300 -0.010 0.000 0.937 380 R CA 0.322 56.416 56.100 -0.011 0.000 0.641 380 R CB -1.822 28.469 30.300 -0.015 0.000 1.114 380 R HN 0.570 nan 8.270 nan 0.000 0.451 381 K N 1.106 121.501 120.400 -0.008 0.000 2.442 381 K HA -0.131 4.635 4.320 0.743 0.000 0.198 381 K C 1.783 178.375 176.600 -0.013 0.000 1.042 381 K CA 1.256 57.538 56.287 -0.009 0.000 0.958 381 K CB 0.125 32.620 32.500 -0.008 0.000 0.766 381 K HN 0.492 nan 8.250 nan 0.000 0.474 382 E N 1.269 121.461 120.200 -0.014 0.000 2.338 382 E HA -0.165 4.631 4.350 0.743 0.000 0.197 382 E C 0.308 176.898 176.600 -0.018 0.000 1.007 382 E CA 0.681 57.072 56.400 -0.015 0.000 0.849 382 E CB -0.207 29.485 29.700 -0.013 0.000 0.774 382 E HN 0.307 nan 8.360 nan 0.000 0.506 383 L N 1.967 123.178 121.223 -0.020 0.000 2.328 383 L HA 0.304 5.090 4.340 0.743 0.000 0.280 383 L C 1.417 178.268 176.870 -0.031 0.000 1.111 383 L CA -0.144 54.681 54.840 -0.025 0.000 0.909 383 L CB 1.016 43.059 42.059 -0.027 0.000 1.277 383 L HN 0.063 nan 8.230 nan 0.000 0.433 384 G N 2.306 111.088 108.800 -0.031 0.000 2.598 384 G HA2 -0.111 4.295 3.960 0.743 0.000 0.215 384 G HA3 -0.111 4.295 3.960 0.743 0.000 0.215 384 G C 0.477 175.345 174.900 -0.054 0.000 1.131 384 G CA 0.176 45.254 45.100 -0.037 0.000 0.785 384 G HN 0.612 nan 8.290 nan 0.000 0.539 385 E N -0.277 119.890 120.200 -0.054 0.000 2.287 385 E HA 0.446 5.242 4.350 0.743 0.000 0.274 385 E C -0.924 175.640 176.600 -0.060 0.000 0.896 385 E CA -0.741 55.615 56.400 -0.073 0.000 0.788 385 E CB 2.124 31.804 29.700 -0.033 0.000 1.244 385 E HN 0.090 nan 8.360 nan 0.000 0.408 386 V N 1.125 120.982 119.914 -0.095 0.000 3.160 386 V HA 0.732 5.298 4.120 0.743 0.000 0.310 386 V C -0.992 175.068 176.094 -0.057 0.000 1.181 386 V CA -1.140 61.120 62.300 -0.066 0.000 1.047 386 V CB 1.963 33.740 31.823 -0.076 0.000 1.068 386 V HN 0.708 nan 8.190 nan 0.000 0.441 387 R N 0.818 121.296 120.500 -0.036 0.000 2.494 387 R HA 0.819 5.605 4.340 0.743 0.000 0.305 387 R C -1.916 174.374 176.300 -0.017 0.000 0.959 387 R CA -0.533 55.554 56.100 -0.021 0.000 0.864 387 R CB 2.142 32.404 30.300 -0.063 0.000 1.159 387 R HN 0.755 nan 8.270 nan 0.000 0.446 388 V N 4.866 124.793 119.914 0.022 0.000 2.378 388 V HA 0.231 4.797 4.120 0.743 0.000 0.288 388 V C -0.287 175.907 176.094 0.167 0.000 1.016 388 V CA -0.603 61.718 62.300 0.034 0.000 0.840 388 V CB 1.360 33.180 31.823 -0.004 0.000 0.994 388 V HN 0.767 nan 8.190 nan 0.000 0.431 389 Q N 4.587 124.486 119.800 0.165 0.000 2.243 389 Q HA 0.493 5.279 4.340 0.743 0.000 0.252 389 Q C -1.356 174.911 176.000 0.444 0.000 0.909 389 Q CA -0.568 55.367 55.803 0.220 0.000 0.922 389 Q CB 1.314 30.136 28.738 0.140 0.000 1.215 389 Q HN 0.796 nan 8.270 nan 0.000 0.427 390 Y N 0.199 120.732 120.300 0.389 0.000 2.509 390 Y HA 0.606 5.602 4.550 0.743 0.000 0.341 390 Y C 0.221 176.287 175.900 0.277 0.000 1.038 390 Y CA -0.594 57.712 58.100 0.344 0.000 1.089 390 Y CB 1.618 40.277 38.460 0.332 0.000 1.241 390 Y HN 0.561 nan 8.280 nan 0.000 0.468 391 T N -1.511 113.264 114.554 0.368 0.000 3.043 391 T HA 0.658 5.454 4.350 0.743 0.000 0.272 391 T C 0.389 175.288 174.700 0.332 0.000 0.990 391 T CA 0.155 62.422 62.100 0.279 0.000 0.897 391 T CB -0.038 68.932 68.868 0.170 0.000 1.111 391 T HN 1.243 nan 8.240 nan 0.000 0.529 392 G N 0.113 109.104 108.800 0.318 0.000 2.550 392 G HA2 0.429 4.835 3.960 0.743 0.000 0.293 392 G HA3 0.429 4.835 3.960 0.743 0.000 0.293 392 G C -0.055 174.491 174.900 -0.589 0.000 1.402 392 G CA -0.693 44.375 45.100 -0.053 0.000 0.784 392 G HN -0.043 nan 8.290 nan 0.000 0.482 393 R N -0.184 119.452 120.500 -1.439 0.000 2.091 393 R HA -0.090 4.696 4.340 0.743 0.000 0.238 393 R C 1.565 177.600 176.300 -0.443 0.000 1.136 393 R CA 2.271 57.660 56.100 -1.185 0.000 0.959 393 R CB -0.537 29.034 30.300 -1.216 0.000 0.856 393 R HN 0.579 nan 8.270 nan 0.000 0.437 394 D N -0.085 120.087 120.400 -0.379 0.000 2.117 394 D HA -0.113 4.973 4.640 0.743 0.000 0.198 394 D C 1.944 178.058 176.300 -0.310 0.000 0.982 394 D CA 1.903 55.745 54.000 -0.264 0.000 0.828 394 D CB -0.213 40.461 40.800 -0.210 0.000 0.967 394 D HN 0.367 nan 8.370 nan 0.000 0.464 395 S N 0.218 115.699 115.700 -0.366 0.000 2.387 395 S HA -0.147 4.769 4.470 0.743 0.000 0.226 395 S C 2.027 176.173 174.600 -0.757 0.000 1.026 395 S CA 0.293 58.065 58.200 -0.713 0.000 0.972 395 S CB -0.821 62.000 63.200 -0.632 0.000 0.814 395 S HN 0.254 nan 8.310 nan 0.000 0.477 396 F N 2.983 122.649 119.950 -0.474 0.000 2.069 396 F HA -0.017 4.956 4.527 0.743 0.000 0.298 396 F C 2.219 177.831 175.800 -0.313 0.000 1.113 396 F CA 1.643 59.347 58.000 -0.494 0.000 1.214 396 F CB -0.399 38.254 39.000 -0.579 0.000 0.978 396 F HN 0.056 nan 8.300 nan 0.000 0.474 397 K N 0.184 120.341 120.400 -0.405 0.000 2.057 397 K HA -0.116 4.650 4.320 0.743 0.000 0.207 397 K C 2.329 178.723 176.600 -0.343 0.000 1.049 397 K CA 1.151 57.203 56.287 -0.391 0.000 0.931 397 K CB -0.578 31.834 32.500 -0.146 0.000 0.714 397 K HN 0.387 nan 8.250 nan 0.000 0.440 398 A N 1.091 123.734 122.820 -0.295 0.000 1.877 398 A HA -0.118 4.648 4.320 0.743 0.000 0.216 398 A C 2.000 179.594 177.584 0.016 0.000 1.186 398 A CA 1.220 53.169 52.037 -0.146 0.000 0.620 398 A CB -0.806 18.109 19.000 -0.143 0.000 0.822 398 A HN 0.248 nan 8.150 nan 0.000 0.443 399 F N -0.202 119.625 119.950 -0.205 0.000 2.206 399 F HA -0.096 4.877 4.527 0.743 0.000 0.298 399 F C 2.917 178.553 175.800 -0.273 0.000 1.090 399 F CA 0.263 58.153 58.000 -0.183 0.000 1.323 399 F CB -0.181 38.767 39.000 -0.086 0.000 1.028 399 F HN 0.324 nan 8.300 nan 0.000 0.492 400 A N 0.663 123.306 122.820 -0.295 0.000 1.877 400 A HA -0.249 4.517 4.320 0.743 0.000 0.216 400 A C 2.173 179.589 177.584 -0.279 0.000 1.186 400 A CA 1.909 53.693 52.037 -0.422 0.000 0.620 400 A CB -0.742 17.791 19.000 -0.780 0.000 0.822 400 A HN 0.307 nan 8.150 nan 0.000 0.443 401 K N -0.348 119.918 120.400 -0.223 0.000 2.057 401 K HA -0.078 4.688 4.320 0.743 0.000 0.207 401 K C 2.118 178.662 176.600 -0.094 0.000 1.049 401 K CA 1.218 57.422 56.287 -0.139 0.000 0.931 401 K CB -0.337 32.097 32.500 -0.109 0.000 0.714 401 K HN 0.354 nan 8.250 nan 0.000 0.440 402 A N 1.052 123.826 122.820 -0.076 0.000 1.972 402 A HA -0.084 4.682 4.320 0.743 0.000 0.219 402 A C 1.803 179.308 177.584 -0.131 0.000 1.169 402 A CA 1.159 53.153 52.037 -0.071 0.000 0.635 402 A CB -0.324 18.642 19.000 -0.057 0.000 0.810 402 A HN 0.351 nan 8.150 nan 0.000 0.446 403 L N -1.245 119.863 121.223 -0.191 0.000 2.653 403 L HA 0.263 5.049 4.340 0.743 0.000 0.231 403 L C 1.475 178.319 176.870 -0.044 0.000 1.153 403 L CA 0.362 55.024 54.840 -0.296 0.000 0.933 403 L CB -0.183 41.707 42.059 -0.282 0.000 1.175 403 L HN 0.548 nan 8.230 nan 0.000 0.473 404 G N 1.165 109.935 108.800 -0.051 0.000 2.153 404 G HA2 -0.264 4.142 3.960 0.743 0.000 0.252 404 G HA3 -0.264 4.142 3.960 0.743 0.000 0.252 404 G C 0.264 175.073 174.900 -0.151 0.000 0.994 404 G CA 0.347 45.423 45.100 -0.040 0.000 0.698 404 G HN 0.286 nan 8.290 nan 0.000 0.521 405 V N -2.409 117.322 119.914 -0.304 0.000 2.427 405 V HA 0.810 5.376 4.120 0.743 0.000 0.286 405 V C 1.079 177.028 176.094 -0.243 0.000 1.034 405 V CA -1.730 60.354 62.300 -0.360 0.000 0.893 405 V CB 1.539 32.945 31.823 -0.694 0.000 0.982 405 V HN 0.234 nan 8.190 nan 0.000 0.452 406 M N 4.650 124.148 119.600 -0.169 0.000 2.167 406 M HA -0.042 4.884 4.480 0.743 0.000 0.386 406 M C 0.793 177.003 176.300 -0.150 0.000 1.170 406 M CA 0.982 56.175 55.300 -0.179 0.000 0.808 406 M CB -0.541 31.911 32.600 -0.246 0.000 1.822 406 M HN 1.096 nan 8.290 nan 0.000 0.501 407 D N 0.595 120.933 120.400 -0.104 0.000 2.503 407 D HA 0.061 5.147 4.640 0.743 0.000 0.218 407 D C -0.166 176.192 176.300 0.098 0.000 1.183 407 D CA -0.244 53.721 54.000 -0.057 0.000 0.827 407 D CB 0.100 40.803 40.800 -0.163 0.000 1.034 407 D HN 0.553 nan 8.370 nan 0.000 0.510 408 D N 0.829 121.252 120.400 0.040 0.000 2.294 408 D HA 0.399 5.485 4.640 0.743 0.000 0.250 408 D C -0.179 176.176 176.300 0.092 0.000 1.058 408 D CA -0.523 53.504 54.000 0.046 0.000 0.950 408 D CB 1.852 42.631 40.800 -0.035 0.000 1.158 408 D HN 0.028 nan 8.370 nan 0.000 0.453 409 L N 0.000 121.282 121.223 0.097 0.000 2.381 409 L HA 0.412 5.198 4.340 0.743 0.000 0.268 409 L C -0.103 176.833 176.870 0.110 0.000 0.997 409 L CA -0.894 54.016 54.840 0.116 0.000 0.818 409 L CB 2.177 44.299 42.059 0.105 0.000 1.310 409 L HN 0.124 nan 8.230 nan 0.000 0.416 410 K N 1.452 121.944 120.400 0.154 0.000 2.394 410 K HA 0.430 5.196 4.320 0.743 0.000 0.260 410 K C -0.036 176.521 176.600 -0.072 0.000 0.967 410 K CA -0.445 55.850 56.287 0.014 0.000 0.855 410 K CB 1.721 34.185 32.500 -0.060 0.000 1.101 410 K HN 0.619 nan 8.250 nan 0.000 0.433 411 S N 1.536 117.190 115.700 -0.076 0.000 3.581 411 S HA -0.222 4.694 4.470 0.743 0.000 0.354 411 S C 0.966 175.517 174.600 -0.082 0.000 1.059 411 S CA 1.235 59.382 58.200 -0.090 0.000 1.060 411 S CB -1.371 61.743 63.200 -0.142 0.000 0.908 411 S HN 1.079 nan 8.310 nan 0.000 0.475 412 G N -1.863 106.925 108.800 -0.021 0.000 2.179 412 G HA2 -0.290 4.116 3.960 0.743 0.000 0.260 412 G HA3 -0.290 4.116 3.960 0.743 0.000 0.260 412 G C 0.067 174.921 174.900 -0.076 0.000 0.977 412 G CA 0.069 45.172 45.100 0.005 0.000 0.641 412 G HN 1.263 nan 8.290 nan 0.000 0.533 413 V N 2.971 122.769 119.914 -0.194 0.000 2.394 413 V HA 0.545 5.111 4.120 0.743 0.000 0.282 413 V C -1.294 174.814 176.094 0.023 0.000 1.031 413 V CA -1.516 60.591 62.300 -0.320 0.000 0.881 413 V CB 1.772 33.310 31.823 -0.474 0.000 0.982 413 V HN 0.218 nan 8.190 nan 0.000 0.451 414 P HA 0.255 nan 4.420 nan 0.000 0.276 414 P C -0.567 176.627 177.300 -0.176 0.000 1.244 414 P CA -0.744 62.305 63.100 -0.085 0.000 0.801 414 P CB 0.790 32.368 31.700 -0.203 0.000 1.006 415 R N 1.677 121.903 120.500 -0.457 0.000 2.502 415 R HA 0.126 4.912 4.340 0.743 0.000 0.292 415 R C 1.113 177.218 176.300 -0.325 0.000 0.998 415 R CA 0.836 56.412 56.100 -0.874 0.000 1.056 415 R CB -1.018 28.957 30.300 -0.541 0.000 0.939 415 R HN 0.776 nan 8.270 nan 0.000 0.411 416 A N 1.705 124.397 122.820 -0.214 0.000 2.829 416 A HA -0.189 4.576 4.320 0.743 0.000 0.267 416 A C 0.929 178.591 177.584 0.130 0.000 1.370 416 A CA 1.325 53.385 52.037 0.039 0.000 0.900 416 A CB -1.992 17.001 19.000 -0.011 0.000 1.044 416 A HN 0.893 nan 8.150 nan 0.000 0.691 417 G N -2.194 106.703 108.800 0.161 0.000 2.527 417 G HA2 0.470 4.876 3.960 0.743 0.000 0.248 417 G HA3 0.470 4.876 3.960 0.743 0.000 0.248 417 G C -0.655 174.449 174.900 0.340 0.000 1.231 417 G CA 0.306 45.547 45.100 0.234 0.000 0.838 417 G HN 1.291 nan 8.290 nan 0.000 0.570 418 Y N 0.641 121.044 120.300 0.171 0.000 2.332 418 Y HA 0.400 5.396 4.550 0.744 0.000 0.325 418 Y C 0.774 176.658 175.900 -0.026 0.000 1.054 418 Y CA -1.050 57.140 58.100 0.151 0.000 1.119 418 Y CB 1.086 39.667 38.460 0.201 0.000 1.168 418 Y HN 0.811 nan 8.280 nan 0.000 0.439 419 R N 4.093 124.133 120.500 -0.766 0.000 3.416 419 R HA -0.240 4.546 4.340 0.743 0.000 0.263 419 R C 1.055 176.375 176.300 -1.633 0.000 1.053 419 R CA 1.190 56.363 56.100 -1.546 0.000 0.705 419 R CB -1.711 28.001 30.300 -0.981 0.000 1.124 419 R HN 1.459 nan 8.270 nan 0.000 0.444 420 G N -0.511 107.774 108.800 -0.858 0.000 2.184 420 G HA2 -0.335 4.071 3.960 0.743 0.000 0.264 420 G HA3 -0.335 4.071 3.960 0.743 0.000 0.264 420 G C 0.302 175.233 174.900 0.051 0.000 0.975 420 G CA 0.456 45.354 45.100 -0.338 0.000 0.642 420 G HN 0.427 nan 8.290 nan 0.000 0.536 421 I N 1.233 121.831 120.570 0.047 0.000 2.342 421 I HA 0.459 5.075 4.170 0.743 0.000 0.291 421 I C 0.273 176.592 176.117 0.335 0.000 1.010 421 I CA -0.912 60.527 61.300 0.232 0.000 1.308 421 I CB 1.758 39.880 38.000 0.203 0.000 1.400 421 I HN -0.121 nan 8.210 nan 0.000 0.488 422 V N 5.492 125.649 119.914 0.405 0.000 2.370 422 V HA 0.335 4.901 4.120 0.743 0.000 0.283 422 V C 0.128 176.513 176.094 0.485 0.000 1.023 422 V CA -0.358 62.182 62.300 0.399 0.000 0.857 422 V CB 1.497 33.559 31.823 0.399 0.000 0.985 422 V HN 0.725 nan 8.190 nan 0.000 0.443 423 T N 6.883 121.668 114.554 0.385 0.000 2.779 423 T HA 0.812 5.608 4.350 0.743 0.000 0.280 423 T C -0.594 174.244 174.700 0.230 0.000 0.987 423 T CA -0.167 62.097 62.100 0.274 0.000 0.966 423 T CB 0.672 69.774 68.868 0.391 0.000 0.933 423 T HN 0.602 nan 8.240 nan 0.000 0.442 424 F N 1.224 121.161 119.950 -0.023 0.000 2.877 424 F HA 0.799 5.772 4.527 0.743 0.000 0.319 424 F C -2.333 173.468 175.800 0.001 0.000 1.174 424 F CA -1.672 56.320 58.000 -0.014 0.000 0.903 424 F CB 0.725 39.729 39.000 0.006 0.000 1.357 424 F HN 0.301 nan 8.300 nan 0.000 0.472 425 L N 1.766 123.075 121.223 0.144 0.000 2.325 425 L HA 0.664 5.450 4.340 0.743 0.000 0.278 425 L C -1.522 175.498 176.870 0.249 0.000 1.023 425 L CA -0.603 54.271 54.840 0.056 0.000 0.811 425 L CB 1.576 43.662 42.059 0.045 0.000 1.249 425 L HN 0.650 nan 8.230 nan 0.000 0.431 426 F N 4.027 123.974 119.950 -0.004 0.000 2.612 426 F HA 0.451 5.424 4.527 0.743 0.000 0.332 426 F C 0.343 176.143 175.800 0.001 0.000 1.167 426 F CA -0.674 57.367 58.000 0.067 0.000 0.970 426 F CB 0.649 39.715 39.000 0.110 0.000 1.234 426 F HN 0.552 nan 8.300 nan 0.000 0.453 427 R N 4.047 124.242 120.500 -0.509 0.000 3.405 427 R HA -0.221 4.565 4.340 0.743 0.000 0.258 427 R C 1.041 177.259 176.300 -0.138 0.000 1.030 427 R CA 0.922 56.811 56.100 -0.352 0.000 0.691 427 R CB -1.941 28.119 30.300 -0.400 0.000 1.093 427 R HN 1.462 nan 8.270 nan 0.000 0.448 428 G N -0.180 108.563 108.800 -0.096 0.000 2.225 428 G HA2 -0.411 3.995 3.960 0.743 0.000 0.254 428 G HA3 -0.411 3.995 3.960 0.743 0.000 0.254 428 G C 0.151 175.029 174.900 -0.038 0.000 0.988 428 G CA 0.535 45.602 45.100 -0.055 0.000 0.625 428 G HN 0.570 nan 8.290 nan 0.000 0.527 429 R N 0.153 120.638 120.500 -0.025 0.000 2.428 429 R HA 0.689 5.474 4.340 0.743 0.000 0.294 429 R C 0.351 176.594 176.300 -0.095 0.000 1.000 429 R CA -0.877 55.199 56.100 -0.039 0.000 0.960 429 R CB 0.569 30.863 30.300 -0.010 0.000 1.076 429 R HN 0.133 nan 8.270 nan 0.000 0.475 430 R N 3.126 123.542 120.500 -0.140 0.000 2.347 430 R HA 0.255 5.041 4.340 0.743 0.000 0.304 430 R C -1.516 174.533 176.300 -0.418 0.000 1.072 430 R CA -0.069 55.878 56.100 -0.255 0.000 0.980 430 R CB 0.846 31.030 30.300 -0.192 0.000 0.986 430 R HN 0.396 nan 8.270 nan 0.000 0.448 431 V N 5.702 125.215 119.914 -0.669 0.000 2.656 431 V HA 0.357 4.923 4.120 0.743 0.000 0.307 431 V C -0.668 174.919 176.094 -0.845 0.000 1.051 431 V CA -0.840 61.011 62.300 -0.750 0.000 0.893 431 V CB 1.931 33.212 31.823 -0.903 0.000 0.999 431 V HN 0.775 nan 8.190 nan 0.000 0.426 432 H N 4.654 123.580 119.070 -0.240 0.000 2.685 432 H HA 0.371 5.373 4.556 0.743 0.000 0.307 432 H C -0.674 174.670 175.328 0.026 0.000 1.017 432 H CA -0.677 55.316 56.048 -0.091 0.000 1.237 432 H CB 1.996 31.669 29.762 -0.148 0.000 1.409 432 H HN 0.447 nan 8.280 nan 0.000 0.488 433 L N 3.725 125.142 121.223 0.324 0.000 2.295 433 L HA 0.507 5.293 4.340 0.743 0.000 0.288 433 L C -0.329 176.852 176.870 0.518 0.000 1.079 433 L CA -0.194 54.921 54.840 0.459 0.000 0.830 433 L CB -0.255 42.152 42.059 0.580 0.000 1.200 433 L HN 0.673 nan 8.230 nan 0.000 0.438 434 A N 7.361 130.391 122.820 0.351 0.000 2.469 434 A HA 0.980 5.746 4.320 0.743 0.000 0.299 434 A C -2.892 174.496 177.584 -0.326 0.000 1.098 434 A CA -1.363 50.734 52.037 0.100 0.000 0.737 434 A CB 1.643 20.592 19.000 -0.086 0.000 1.312 434 A HN 0.544 nan 8.150 nan 0.000 0.414 435 P HA 0.478 nan 4.420 nan 0.000 0.281 435 P C -2.809 174.465 177.300 -0.042 0.000 1.281 435 P CA -1.752 61.010 63.100 -0.563 0.000 0.811 435 P CB -0.167 31.360 31.700 -0.288 0.000 1.154 436 P HA 0.117 nan 4.420 nan 0.000 0.270 436 P C 1.018 178.305 177.300 -0.022 0.000 1.223 436 P CA 0.086 63.216 63.100 0.051 0.000 0.785 436 P CB 0.139 31.857 31.700 0.030 0.000 0.923 437 Q N 0.814 120.458 119.800 -0.261 0.000 2.439 437 Q HA -0.129 4.657 4.340 0.743 0.000 0.211 437 Q C 1.015 176.862 176.000 -0.255 0.000 0.978 437 Q CA 1.461 56.880 55.803 -0.640 0.000 0.897 437 Q CB -0.410 27.814 28.738 -0.856 0.000 0.956 437 Q HN 0.562 nan 8.270 nan 0.000 0.483 438 T N -3.141 111.346 114.554 -0.112 0.000 3.160 438 T HA -0.084 4.712 4.350 0.743 0.000 0.257 438 T C 0.113 174.799 174.700 -0.022 0.000 1.147 438 T CA -0.504 61.557 62.100 -0.066 0.000 1.064 438 T CB -0.374 68.461 68.868 -0.055 0.000 0.949 438 T HN 0.361 nan 8.240 nan 0.000 0.526 439 W N 2.696 123.893 121.300 -0.172 0.000 2.391 439 W HA 0.217 5.323 4.660 0.743 0.000 0.339 439 W C -0.160 176.242 176.519 -0.195 0.000 1.252 439 W CA 0.394 57.629 57.345 -0.184 0.000 1.304 439 W CB 0.254 29.601 29.460 -0.189 0.000 1.179 439 W HN 0.110 nan 8.180 nan 0.000 0.567 440 D N 4.367 124.227 120.400 -0.900 0.000 3.060 440 D HA 0.354 5.440 4.640 0.743 0.000 0.326 440 D C -0.163 175.424 176.300 -1.189 0.000 1.253 440 D CA 0.695 54.204 54.000 -0.817 0.000 0.737 440 D CB -0.183 40.368 40.800 -0.415 0.000 1.260 440 D HN 0.724 nan 8.370 nan 0.000 0.542 441 G N 0.490 107.903 108.800 -2.313 0.000 2.539 441 G HA2 -0.060 4.346 3.960 0.743 0.000 0.686 441 G HA3 -0.060 4.346 3.960 0.743 0.000 0.686 441 G C -1.177 172.991 174.900 -1.220 0.000 1.258 441 G CA -1.143 43.062 45.100 -1.491 0.000 0.846 441 G HN 0.074 nan 8.290 nan 0.000 0.647 442 Y N 0.377 120.448 120.300 -0.381 0.000 2.320 442 Y HA 0.531 5.528 4.550 0.744 0.000 0.324 442 Y C 0.543 176.259 175.900 -0.306 0.000 1.190 442 Y CA -0.060 57.900 58.100 -0.234 0.000 1.215 442 Y CB 1.642 40.067 38.460 -0.059 0.000 1.221 442 Y HN 0.512 nan 8.280 nan 0.000 0.486 443 D N 4.166 124.434 120.400 -0.220 0.000 2.441 443 D HA 0.207 5.293 4.640 0.743 0.000 0.231 443 D C -1.918 174.348 176.300 -0.057 0.000 1.073 443 D CA -2.641 51.249 54.000 -0.184 0.000 0.850 443 D CB 1.679 42.312 40.800 -0.278 0.000 1.062 443 D HN 0.218 nan 8.370 nan 0.000 0.524 444 P HA -0.137 nan 4.420 nan 0.000 0.225 444 P C 0.988 178.336 177.300 0.081 0.000 1.148 444 P CA 0.615 63.726 63.100 0.018 0.000 0.779 444 P CB 0.180 31.870 31.700 -0.016 0.000 0.780 445 S N -3.051 112.730 115.700 0.134 0.000 2.561 445 S HA -0.068 4.848 4.470 0.743 0.000 0.225 445 S C 0.424 175.189 174.600 0.274 0.000 0.977 445 S CA -0.410 57.891 58.200 0.168 0.000 0.926 445 S CB -0.973 62.316 63.200 0.149 0.000 0.769 445 S HN 0.026 nan 8.310 nan 0.000 0.533 446 W N 4.370 125.673 121.300 0.005 0.000 2.430 446 W HA 0.436 5.542 4.660 0.743 0.000 0.380 446 W C 0.845 177.360 176.519 -0.006 0.000 1.045 446 W CA -0.792 56.556 57.345 0.006 0.000 1.547 446 W CB -0.626 28.843 29.460 0.015 0.000 1.554 446 W HN 0.267 nan 8.180 nan 0.000 0.378 447 T N 0.000 114.640 114.554 0.143 0.000 3.816 447 T HA 0.000 4.796 4.350 0.743 0.000 0.228 447 T CA 0.000 62.144 62.100 0.074 0.000 1.349 447 T CB 0.000 68.887 68.868 0.032 0.000 0.612 447 T HN 0.000 nan 8.240 nan 0.000 0.658