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 1fnw_1_H DATA FIRST_RESID 2101 DATA SEQUENCE QQDPDPSQLH RSSLVKNLQN IYFLYEGDPV THENVKSVDQ LLSHDLIYNV DATA SEQUENCE SGPNYDKLKT ELKNQEMATL FKDKNVDIYG VEYYHLcYLC ENAERSAcIY DATA SEQUENCE GGVTNHEGNH LEIPKKIVVK VSIDGIQSLS FDIETNKKMV TAQELDYKVR DATA SEQUENCE KYTIDNKQLY TNGPSKYETG YIKFIPKNKE SFWFDFFPEP EFTQSKYLMI DATA SEQUENCE YKDNETLDNK TSQIEVYLTT K 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 2101 Q HA 0.000 nan 4.340 nan 0.000 0.214 2101 Q C 0.000 176.099 176.000 0.164 0.000 1.003 2101 Q CA 0.000 55.863 55.803 0.099 0.000 1.022 2101 Q CB 0.000 28.761 28.738 0.039 0.000 1.108 2102 Q N 2.190 122.100 119.800 0.183 0.000 2.195 2102 Q HA 0.394 4.734 4.340 0.000 0.000 0.250 2102 Q C -0.883 175.249 176.000 0.219 0.000 0.988 2102 Q CA -0.297 55.602 55.803 0.161 0.000 0.911 2102 Q CB 0.784 29.573 28.738 0.085 0.000 1.258 2102 Q HN 0.584 nan 8.270 nan 0.000 0.475 2103 D N 3.031 123.466 120.400 0.059 0.000 2.571 2103 D HA 0.075 4.715 4.640 0.000 0.000 0.231 2103 D C -1.899 174.234 176.300 -0.278 0.000 1.133 2103 D CA 0.016 53.913 54.000 -0.170 0.000 0.862 2103 D CB 0.068 40.757 40.800 -0.185 0.000 1.179 2103 D HN 0.345 nan 8.370 nan 0.000 0.474 2104 P HA 0.049 nan 4.420 nan 0.000 0.272 2104 P C -0.622 176.433 177.300 -0.408 0.000 1.254 2104 P CA -0.250 62.441 63.100 -0.682 0.000 0.795 2104 P CB 0.657 31.405 31.700 -1.587 0.000 1.022 2105 D N -0.745 119.497 120.400 -0.263 0.000 2.256 2105 D HA 0.302 4.942 4.640 0.000 0.000 0.246 2105 D C -1.865 174.351 176.300 -0.141 0.000 1.042 2105 D CA -2.552 51.358 54.000 -0.150 0.000 0.841 2105 D CB 0.928 41.686 40.800 -0.069 0.000 1.223 2105 D HN 0.017 nan 8.370 nan 0.000 0.470 2106 P HA -0.124 nan 4.420 nan 0.000 0.229 2106 P C 0.403 177.687 177.300 -0.026 0.000 1.147 2106 P CA 0.954 64.022 63.100 -0.053 0.000 0.766 2106 P CB 0.107 31.794 31.700 -0.021 0.000 0.775 2107 S N -2.683 113.002 115.700 -0.024 0.000 2.497 2107 S HA 0.050 4.520 4.470 0.000 0.000 0.218 2107 S C 1.532 176.150 174.600 0.030 0.000 1.023 2107 S CA -0.131 58.073 58.200 0.006 0.000 0.913 2107 S CB -0.444 62.760 63.200 0.007 0.000 0.800 2107 S HN 0.167 nan 8.310 nan 0.000 0.505 2108 Q N 0.832 120.639 119.800 0.012 0.000 2.365 2108 Q HA 0.373 4.713 4.340 0.000 0.000 0.203 2108 Q C -0.460 175.602 176.000 0.104 0.000 0.929 2108 Q CA 0.075 55.920 55.803 0.069 0.000 0.948 2108 Q CB 0.032 28.801 28.738 0.052 0.000 1.043 2108 Q HN 0.527 nan 8.270 nan 0.000 0.505 2109 L N 1.338 122.593 121.223 0.054 0.000 2.275 2109 L HA 0.305 4.645 4.340 0.000 0.000 0.288 2109 L C 0.147 177.148 176.870 0.218 0.000 1.046 2109 L CA -0.623 54.264 54.840 0.079 0.000 0.805 2109 L CB 0.804 42.865 42.059 0.003 0.000 1.193 2109 L HN 0.226 nan 8.230 nan 0.000 0.426 2110 H N 3.071 122.211 119.070 0.116 0.000 2.836 2110 H HA 0.222 4.778 4.556 0.000 0.000 0.368 2110 H C -0.329 175.003 175.328 0.007 0.000 1.164 2110 H CA -0.456 55.648 56.048 0.093 0.000 1.425 2110 H CB 0.762 30.617 29.762 0.155 0.000 1.414 2110 H HN 0.433 nan 8.280 nan 0.000 0.614 2111 R N 0.808 121.358 120.500 0.083 0.000 2.393 2111 R HA 0.086 4.426 4.340 0.000 0.000 0.315 2111 R C 0.830 177.058 176.300 -0.119 0.000 0.952 2111 R CA -0.310 55.737 56.100 -0.089 0.000 0.842 2111 R CB 1.573 31.845 30.300 -0.047 0.000 1.163 2111 R HN 0.740 nan 8.270 nan 0.000 0.450 2112 S N 0.562 116.043 115.700 -0.364 0.000 2.469 2112 S HA -0.191 4.279 4.470 0.000 0.000 0.238 2112 S C 1.711 176.304 174.600 -0.012 0.000 0.998 2112 S CA 1.469 59.579 58.200 -0.150 0.000 0.957 2112 S CB -0.128 62.917 63.200 -0.259 0.000 0.764 2112 S HN 0.669 nan 8.310 nan 0.000 0.514 2113 S N 1.681 117.352 115.700 -0.047 0.000 2.436 2113 S HA 0.174 4.644 4.470 0.000 0.000 0.228 2113 S C 1.727 176.335 174.600 0.014 0.000 1.014 2113 S CA 0.506 58.701 58.200 -0.008 0.000 0.950 2113 S CB -0.651 62.535 63.200 -0.022 0.000 0.784 2113 S HN 0.561 nan 8.310 nan 0.000 0.504 2114 L N 1.286 122.520 121.223 0.018 0.000 2.307 2114 L HA 0.244 4.584 4.340 0.000 0.000 0.211 2114 L C 0.470 177.377 176.870 0.062 0.000 1.099 2114 L CA -0.080 54.778 54.840 0.031 0.000 0.816 2114 L CB -0.324 41.747 42.059 0.021 0.000 0.952 2114 L HN 0.137 nan 8.230 nan 0.000 0.455 2115 V N 2.868 122.844 119.914 0.103 0.000 2.509 2115 V HA -0.127 3.993 4.120 0.000 0.000 0.297 2115 V C 1.102 177.283 176.094 0.145 0.000 1.014 2115 V CA 0.201 62.610 62.300 0.182 0.000 1.127 2115 V CB 0.030 32.008 31.823 0.257 0.000 0.925 2115 V HN 0.404 nan 8.190 nan 0.000 0.480 2116 K N 5.626 126.087 120.400 0.101 0.000 2.764 2116 K HA 0.009 4.329 4.320 0.000 0.000 0.324 2116 K C 0.485 177.106 176.600 0.035 0.000 1.041 2116 K CA -0.169 56.131 56.287 0.021 0.000 1.188 2116 K CB -0.163 32.301 32.500 -0.061 0.000 1.312 2116 K HN 0.496 nan 8.250 nan 0.000 0.525 2117 N N 1.530 120.201 118.700 -0.048 0.000 2.348 2117 N HA -0.102 4.638 4.740 0.000 0.000 0.286 2117 N C 0.470 176.037 175.510 0.096 0.000 1.371 2117 N CA 0.230 53.267 53.050 -0.022 0.000 0.966 2117 N CB 0.279 38.697 38.487 -0.114 0.000 1.356 2117 N HN 0.401 nan 8.380 nan 0.000 0.490 2118 L N 3.741 125.062 121.223 0.163 0.000 2.375 2118 L HA -0.063 4.277 4.340 0.000 0.000 0.215 2118 L C 2.395 179.387 176.870 0.204 0.000 1.108 2118 L CA 1.040 56.015 54.840 0.225 0.000 0.830 2118 L CB -0.194 41.968 42.059 0.172 0.000 0.959 2118 L HN 0.451 nan 8.230 nan 0.000 0.457 2119 Q N -0.829 119.097 119.800 0.210 0.000 2.291 2119 Q HA -0.200 4.140 4.340 0.000 0.000 0.206 2119 Q C 1.222 177.483 176.000 0.434 0.000 0.976 2119 Q CA 1.479 57.489 55.803 0.344 0.000 0.875 2119 Q CB -1.060 27.879 28.738 0.335 0.000 0.927 2119 Q HN 0.519 nan 8.270 nan 0.000 0.450 2120 N N 0.919 119.765 118.700 0.244 0.000 2.289 2120 N HA -0.064 4.676 4.740 0.000 0.000 0.184 2120 N C 1.724 177.412 175.510 0.298 0.000 1.016 2120 N CA 1.053 54.216 53.050 0.189 0.000 0.872 2120 N CB -0.038 38.525 38.487 0.126 0.000 0.973 2120 N HN 0.290 nan 8.380 nan 0.000 0.433 2121 I N 0.107 120.833 120.570 0.261 0.000 2.333 2121 I HA -0.192 3.978 4.170 0.000 0.000 0.246 2121 I C 2.174 178.466 176.117 0.292 0.000 1.106 2121 I CA 0.540 61.906 61.300 0.109 0.000 1.411 2121 I CB -1.218 36.553 38.000 -0.382 0.000 1.082 2121 I HN 0.054 nan 8.210 nan 0.000 0.420 2122 Y N 2.486 122.905 120.300 0.198 0.000 1.993 2122 Y HA -0.345 4.205 4.550 0.000 0.000 0.267 2122 Y C 2.516 178.669 175.900 0.421 0.000 1.155 2122 Y CA 1.775 60.086 58.100 0.352 0.000 1.105 2122 Y CB -1.152 37.475 38.460 0.280 0.000 0.960 2122 Y HN 0.024 nan 8.280 nan 0.000 0.486 2123 F N 0.100 120.052 119.950 0.004 0.000 2.184 2123 F HA -0.308 4.219 4.527 -0.000 0.000 0.301 2123 F C 2.373 178.172 175.800 -0.003 0.000 1.076 2123 F CA 1.667 59.612 58.000 -0.092 0.000 1.295 2123 F CB -1.189 37.859 39.000 0.079 0.000 1.026 2123 F HN 0.134 nan 8.300 nan 0.000 0.494 2124 L N -1.730 119.667 121.223 0.290 0.000 1.989 2124 L HA -0.269 4.071 4.340 0.000 0.000 0.211 2124 L C 2.287 179.162 176.870 0.008 0.000 1.071 2124 L CA 1.658 56.564 54.840 0.109 0.000 0.749 2124 L CB -0.925 41.192 42.059 0.097 0.000 0.890 2124 L HN 0.112 nan 8.230 nan 0.000 0.431 2125 Y N -0.866 119.578 120.300 0.240 0.000 2.420 2125 Y HA -0.114 4.436 4.550 -0.000 0.000 0.292 2125 Y C 2.490 178.535 175.900 0.242 0.000 1.119 2125 Y CA 0.644 58.959 58.100 0.358 0.000 1.229 2125 Y CB -0.164 38.475 38.460 0.299 0.000 1.026 2125 Y HN 0.153 nan 8.280 nan 0.000 0.554 2126 E N 0.904 121.150 120.200 0.076 0.000 2.001 2126 E HA 0.004 4.354 4.350 0.000 0.000 0.193 2126 E C 1.415 178.001 176.600 -0.022 0.000 0.994 2126 E CA 0.896 57.194 56.400 -0.170 0.000 0.815 2126 E CB -0.787 28.389 29.700 -0.873 0.000 0.770 2126 E HN 0.216 nan 8.360 nan 0.000 0.453 2127 G N 1.534 110.302 108.800 -0.053 0.000 2.432 2127 G HA2 -0.005 3.955 3.960 0.000 0.000 0.239 2127 G HA3 -0.005 3.955 3.960 0.000 0.000 0.239 2127 G C -0.370 174.575 174.900 0.075 0.000 1.291 2127 G CA -0.180 44.938 45.100 0.030 0.000 0.863 2127 G HN 0.213 nan 8.290 nan 0.000 0.560 2128 D N 2.175 122.625 120.400 0.083 0.000 2.567 2128 D HA -0.014 4.626 4.640 0.000 0.000 0.228 2128 D C -1.475 174.744 176.300 -0.135 0.000 1.185 2128 D CA 0.282 54.318 54.000 0.060 0.000 0.874 2128 D CB 0.796 41.633 40.800 0.061 0.000 1.219 2128 D HN 0.233 nan 8.370 nan 0.000 0.494 2129 P HA 0.153 nan 4.420 nan 0.000 0.282 2129 P C -0.614 176.462 177.300 -0.374 0.000 1.287 2129 P CA -0.539 62.162 63.100 -0.666 0.000 0.792 2129 P CB 0.855 31.828 31.700 -1.211 0.000 1.163 2130 V N 0.492 120.161 119.914 -0.409 0.000 2.394 2130 V HA 0.448 4.568 4.120 0.000 0.000 0.282 2130 V C 0.650 176.593 176.094 -0.251 0.000 1.031 2130 V CA -0.062 62.117 62.300 -0.201 0.000 0.881 2130 V CB 0.785 32.518 31.823 -0.150 0.000 0.982 2130 V HN 0.825 nan 8.190 nan 0.000 0.451 2131 T N 0.986 115.406 114.554 -0.224 0.000 2.893 2131 T HA 0.674 5.024 4.350 0.000 0.000 0.293 2131 T C -0.992 173.413 174.700 -0.492 0.000 1.027 2131 T CA -0.685 61.326 62.100 -0.148 0.000 0.988 2131 T CB 1.790 70.684 68.868 0.043 0.000 1.043 2131 T HN 0.674 nan 8.240 nan 0.000 0.461 2132 H N 1.601 120.713 119.070 0.070 0.000 3.240 2132 H HA 0.265 4.821 4.556 -0.000 0.000 0.329 2132 H C -1.019 174.348 175.328 0.064 0.000 1.024 2132 H CA -0.542 55.540 56.048 0.056 0.000 1.487 2132 H CB 1.692 31.462 29.762 0.014 0.000 1.909 2132 H HN 0.689 nan 8.280 nan 0.000 0.465 2133 E N 2.140 122.459 120.200 0.198 0.000 2.194 2133 E HA 0.056 4.406 4.350 0.000 0.000 0.284 2133 E C 0.130 176.878 176.600 0.247 0.000 1.035 2133 E CA -0.439 56.101 56.400 0.233 0.000 0.836 2133 E CB 1.215 31.048 29.700 0.222 0.000 1.070 2133 E HN 0.611 nan 8.360 nan 0.000 0.401 2134 N N 1.460 120.347 118.700 0.311 0.000 2.441 2134 N HA -0.203 4.537 4.740 0.000 0.000 0.292 2134 N C -1.276 174.261 175.510 0.045 0.000 1.378 2134 N CA 0.870 53.937 53.050 0.028 0.000 0.651 2134 N CB -0.659 37.603 38.487 -0.374 0.000 0.926 2134 N HN 0.351 nan 8.380 nan 0.000 0.517 2135 V N -0.926 119.044 119.914 0.094 0.000 3.226 2135 V HA 0.843 4.963 4.120 0.000 0.000 0.304 2135 V C -0.465 175.777 176.094 0.247 0.000 1.336 2135 V CA -0.876 61.511 62.300 0.145 0.000 1.066 2135 V CB 2.099 34.023 31.823 0.169 0.000 1.087 2135 V HN 0.593 nan 8.190 nan 0.000 0.451 2136 K N 0.865 121.431 120.400 0.275 0.000 2.498 2136 K HA 0.684 5.004 4.320 0.000 0.000 0.254 2136 K C -0.063 176.515 176.600 -0.036 0.000 0.933 2136 K CA 0.103 56.521 56.287 0.218 0.000 0.806 2136 K CB 2.313 34.860 32.500 0.079 0.000 1.301 2136 K HN 1.391 nan 8.250 nan 0.000 0.432 2137 S N 1.332 116.788 115.700 -0.407 0.000 2.572 2137 S HA 0.091 4.561 4.470 0.000 0.000 0.267 2137 S C 0.935 175.319 174.600 -0.360 0.000 1.361 2137 S CA 0.114 57.801 58.200 -0.856 0.000 1.009 2137 S CB 0.960 63.750 63.200 -0.683 0.000 0.888 2137 S HN 0.610 nan 8.310 nan 0.000 0.553 2138 V N -2.036 117.689 119.914 -0.315 0.000 3.278 2138 V HA 0.435 4.555 4.120 0.000 0.000 0.215 2138 V C 0.438 176.451 176.094 -0.134 0.000 1.287 2138 V CA 0.401 62.602 62.300 -0.166 0.000 1.302 2138 V CB -0.768 30.984 31.823 -0.119 0.000 1.228 2138 V HN 0.860 nan 8.190 nan 0.000 0.523 2139 D N 0.176 120.494 120.400 -0.137 0.000 2.392 2139 D HA 0.556 5.196 4.640 0.000 0.000 0.246 2139 D C -1.155 175.072 176.300 -0.121 0.000 1.013 2139 D CA -0.192 53.748 54.000 -0.101 0.000 0.993 2139 D CB 2.384 43.140 40.800 -0.074 0.000 1.219 2139 D HN 0.738 nan 8.370 nan 0.000 0.538 2140 Q N 0.712 120.458 119.800 -0.091 0.000 2.353 2140 Q HA 0.304 4.644 4.340 0.000 0.000 0.275 2140 Q C -0.785 175.172 176.000 -0.072 0.000 1.029 2140 Q CA -0.736 55.011 55.803 -0.094 0.000 0.848 2140 Q CB 1.947 30.632 28.738 -0.088 0.000 1.390 2140 Q HN 0.317 nan 8.270 nan 0.000 0.401 2141 L N 2.156 123.331 121.223 -0.080 0.000 2.121 2141 L HA 0.378 4.718 4.340 0.000 0.000 0.200 2141 L C -0.266 176.573 176.870 -0.051 0.000 1.077 2141 L CA 1.305 56.107 54.840 -0.064 0.000 0.766 2141 L CB 0.245 42.261 42.059 -0.072 0.000 0.931 2141 L HN 0.731 nan 8.230 nan 0.000 0.452 2142 L N -0.540 120.642 121.223 -0.068 0.000 2.330 2142 L HA 0.317 4.657 4.340 0.000 0.000 0.271 2142 L C 1.350 178.245 176.870 0.042 0.000 1.013 2142 L CA -0.548 54.299 54.840 0.011 0.000 0.816 2142 L CB 1.642 43.742 42.059 0.068 0.000 1.287 2142 L HN -0.111 nan 8.230 nan 0.000 0.435 2143 S N 0.047 115.809 115.700 0.103 0.000 2.609 2143 S HA -0.124 4.346 4.470 0.000 0.000 0.250 2143 S C 0.800 175.484 174.600 0.140 0.000 0.974 2143 S CA 0.794 59.044 58.200 0.083 0.000 0.962 2143 S CB -0.768 62.466 63.200 0.057 0.000 0.756 2143 S HN 0.719 nan 8.310 nan 0.000 0.539 2144 H N -0.256 118.787 119.070 -0.045 0.000 2.985 2144 H HA 0.411 4.967 4.556 -0.000 0.000 0.246 2144 H C -1.069 174.218 175.328 -0.068 0.000 1.181 2144 H CA -0.557 55.462 56.048 -0.049 0.000 0.972 2144 H CB -0.612 29.121 29.762 -0.048 0.000 2.016 2144 H HN 0.432 nan 8.280 nan 0.000 0.672 2145 D N 0.421 120.622 120.400 -0.333 0.000 2.857 2145 D HA 0.490 5.130 4.640 0.000 0.000 0.227 2145 D C -0.864 175.331 176.300 -0.175 0.000 1.192 2145 D CA -0.689 53.115 54.000 -0.326 0.000 0.857 2145 D CB 2.095 42.641 40.800 -0.424 0.000 1.645 2145 D HN 0.105 nan 8.370 nan 0.000 0.482 2146 L N 0.958 122.111 121.223 -0.117 0.000 2.313 2146 L HA 0.675 5.015 4.340 0.000 0.000 0.268 2146 L C -0.344 176.479 176.870 -0.079 0.000 1.010 2146 L CA -1.305 53.478 54.840 -0.094 0.000 0.814 2146 L CB 1.540 43.583 42.059 -0.027 0.000 1.304 2146 L HN 0.451 nan 8.230 nan 0.000 0.441 2147 I N 0.054 120.504 120.570 -0.201 0.000 2.619 2147 I HA 0.379 4.550 4.170 0.000 0.000 0.292 2147 I C -1.459 174.463 176.117 -0.325 0.000 1.100 2147 I CA -0.588 60.631 61.300 -0.135 0.000 1.043 2147 I CB 2.239 40.168 38.000 -0.118 0.000 1.239 2147 I HN 0.316 nan 8.210 nan 0.000 0.420 2148 Y N 2.398 122.652 120.300 -0.077 0.000 2.524 2148 Y HA 0.304 4.854 4.550 -0.000 0.000 0.344 2148 Y C 0.331 176.189 175.900 -0.071 0.000 1.012 2148 Y CA -1.020 57.037 58.100 -0.072 0.000 1.068 2148 Y CB 1.389 39.797 38.460 -0.087 0.000 1.249 2148 Y HN 0.477 nan 8.280 nan 0.000 0.468 2149 N N 1.710 120.449 118.700 0.065 0.000 3.331 2149 N HA 0.275 5.015 4.740 0.000 0.000 0.303 2149 N C -1.471 174.051 175.510 0.021 0.000 1.326 2149 N CA -0.265 52.804 53.050 0.032 0.000 1.207 2149 N CB -0.224 38.270 38.487 0.010 0.000 1.477 2149 N HN 0.441 nan 8.380 nan 0.000 0.541 2150 V N -1.630 118.289 119.914 0.009 0.000 2.732 2150 V HA 0.736 4.856 4.120 0.000 0.000 0.310 2150 V C 0.263 176.465 176.094 0.181 0.000 1.053 2150 V CA -0.771 61.485 62.300 -0.073 0.000 0.957 2150 V CB 1.576 33.033 31.823 -0.611 0.000 1.018 2150 V HN 0.177 nan 8.190 nan 0.000 0.452 2151 S N 1.305 117.071 115.700 0.110 0.000 2.621 2151 S HA 0.993 5.463 4.470 0.000 0.000 0.302 2151 S C 0.199 174.606 174.600 -0.321 0.000 1.093 2151 S CA 0.075 58.246 58.200 -0.049 0.000 1.017 2151 S CB 1.672 64.845 63.200 -0.045 0.000 1.077 2151 S HN 1.549 nan 8.310 nan 0.000 0.517 2152 G N 0.575 108.903 108.800 -0.786 0.000 2.634 2152 G HA2 0.537 4.497 3.960 0.000 0.000 0.309 2152 G HA3 0.537 4.497 3.960 0.000 0.000 0.309 2152 G C -2.405 172.211 174.900 -0.474 0.000 1.299 2152 G CA -0.760 43.877 45.100 -0.772 0.000 0.798 2152 G HN 0.464 nan 8.290 nan 0.000 0.490 2153 P HA -0.010 nan 4.420 nan 0.000 0.216 2153 P C 0.247 177.449 177.300 -0.164 0.000 1.153 2153 P CA 0.897 63.903 63.100 -0.157 0.000 0.844 2153 P CB 0.346 32.002 31.700 -0.073 0.000 0.787 2154 N N -0.755 117.843 118.700 -0.170 0.000 2.467 2154 N HA 0.152 4.892 4.740 0.000 0.000 0.278 2154 N C -0.739 174.775 175.510 0.006 0.000 1.306 2154 N CA -0.183 52.779 53.050 -0.148 0.000 0.905 2154 N CB 0.455 38.757 38.487 -0.307 0.000 1.236 2154 N HN 0.344 nan 8.380 nan 0.000 0.509 2155 Y N -1.544 118.751 120.300 -0.008 0.000 2.393 2155 Y HA 0.237 4.787 4.550 -0.000 0.000 0.320 2155 Y C -0.824 175.089 175.900 0.022 0.000 1.241 2155 Y CA -1.484 56.629 58.100 0.021 0.000 1.122 2155 Y CB 0.210 38.724 38.460 0.090 0.000 1.322 2155 Y HN -0.186 nan 8.280 nan 0.000 0.441 2156 D N 0.686 121.205 120.400 0.199 0.000 2.398 2156 D HA 0.238 4.878 4.640 0.000 0.000 0.210 2156 D C -0.198 176.207 176.300 0.175 0.000 1.094 2156 D CA 0.161 54.239 54.000 0.130 0.000 0.839 2156 D CB 0.609 41.436 40.800 0.046 0.000 0.963 2156 D HN 0.326 nan 8.370 nan 0.000 0.506 2157 K N 0.043 120.580 120.400 0.227 0.000 2.509 2157 K HA 0.659 4.979 4.320 0.000 0.000 0.266 2157 K C -1.547 175.062 176.600 0.014 0.000 0.987 2157 K CA -0.935 55.416 56.287 0.107 0.000 0.868 2157 K CB 2.749 35.277 32.500 0.046 0.000 1.421 2157 K HN 0.068 nan 8.250 nan 0.000 0.444 2158 L N 0.527 121.720 121.223 -0.049 0.000 2.676 2158 L HA 0.391 4.731 4.340 0.000 0.000 0.262 2158 L C -1.312 175.525 176.870 -0.054 0.000 0.932 2158 L CA -0.280 54.471 54.840 -0.148 0.000 0.932 2158 L CB 1.710 43.599 42.059 -0.284 0.000 1.355 2158 L HN 0.620 nan 8.230 nan 0.000 0.421 2159 K N 2.210 122.550 120.400 -0.100 0.000 2.166 2159 K HA 0.819 5.139 4.320 0.000 0.000 0.245 2159 K C -1.266 175.273 176.600 -0.102 0.000 0.967 2159 K CA -0.441 55.798 56.287 -0.080 0.000 0.863 2159 K CB 1.923 34.354 32.500 -0.115 0.000 1.107 2159 K HN 0.647 nan 8.250 nan 0.000 0.436 2160 T N 1.956 116.454 114.554 -0.093 0.000 3.050 2160 T HA 0.207 4.557 4.350 0.000 0.000 0.310 2160 T C -1.505 173.066 174.700 -0.216 0.000 0.978 2160 T CA -0.637 61.382 62.100 -0.135 0.000 1.013 2160 T CB 0.787 69.615 68.868 -0.066 0.000 1.000 2160 T HN 0.616 nan 8.240 nan 0.000 0.447 2161 E N 4.683 124.670 120.200 -0.355 0.000 2.259 2161 E HA 0.418 4.768 4.350 0.000 0.000 0.281 2161 E C -0.009 176.449 176.600 -0.236 0.000 1.037 2161 E CA -0.370 55.789 56.400 -0.401 0.000 0.854 2161 E CB 1.241 30.593 29.700 -0.580 0.000 1.051 2161 E HN 0.552 nan 8.360 nan 0.000 0.409 2162 L N 2.148 123.273 121.223 -0.164 0.000 2.492 2162 L HA 0.303 4.643 4.340 0.000 0.000 0.263 2162 L C 1.822 178.690 176.870 -0.003 0.000 1.062 2162 L CA -0.792 53.989 54.840 -0.098 0.000 0.817 2162 L CB 0.310 42.281 42.059 -0.146 0.000 1.441 2162 L HN 0.497 nan 8.230 nan 0.000 0.493 2163 K N 0.260 120.654 120.400 -0.011 0.000 2.044 2163 K HA -0.179 4.141 4.320 0.000 0.000 0.210 2163 K C -0.060 176.567 176.600 0.045 0.000 1.049 2163 K CA 1.995 58.291 56.287 0.015 0.000 0.927 2163 K CB 0.103 32.598 32.500 -0.008 0.000 0.713 2163 K HN 0.842 nan 8.250 nan 0.000 0.443 2164 N N -3.162 115.570 118.700 0.053 0.000 3.227 2164 N HA -0.072 4.668 4.740 0.000 0.000 0.241 2164 N C -0.087 175.470 175.510 0.079 0.000 1.480 2164 N CA -0.609 52.474 53.050 0.055 0.000 0.886 2164 N CB 0.574 39.063 38.487 0.003 0.000 1.406 2164 N HN -0.040 nan 8.380 nan 0.000 0.514 2165 Q N -0.138 119.702 119.800 0.066 0.000 2.045 2165 Q HA -0.383 3.957 4.340 0.000 0.000 0.215 2165 Q C 0.559 176.595 176.000 0.061 0.000 1.026 2165 Q CA 2.997 58.840 55.803 0.067 0.000 0.885 2165 Q CB -0.255 28.498 28.738 0.025 0.000 0.984 2165 Q HN 0.674 nan 8.270 nan 0.000 0.414 2166 E N 0.452 120.681 120.200 0.049 0.000 2.037 2166 E HA -0.272 4.078 4.350 0.000 0.000 0.214 2166 E C 1.862 178.519 176.600 0.094 0.000 1.041 2166 E CA 1.998 58.434 56.400 0.060 0.000 0.872 2166 E CB -0.509 29.221 29.700 0.050 0.000 0.785 2166 E HN 0.510 nan 8.360 nan 0.000 0.476 2167 M N 0.159 119.816 119.600 0.096 0.000 2.124 2167 M HA -0.350 4.130 4.480 0.000 0.000 0.253 2167 M C 2.024 178.422 176.300 0.162 0.000 1.077 2167 M CA 2.372 57.754 55.300 0.137 0.000 1.085 2167 M CB -0.187 32.436 32.600 0.038 0.000 1.320 2167 M HN 0.211 nan 8.290 nan 0.000 0.404 2168 A N 0.192 123.060 122.820 0.080 0.000 1.834 2168 A HA -0.242 4.078 4.320 0.000 0.000 0.216 2168 A C 2.105 179.771 177.584 0.136 0.000 1.203 2168 A CA 3.053 55.132 52.037 0.070 0.000 0.621 2168 A CB -1.801 17.219 19.000 0.033 0.000 0.841 2168 A HN 0.727 nan 8.150 nan 0.000 0.446 2169 T N -1.484 113.129 114.554 0.097 0.000 3.026 2169 T HA -0.130 4.220 4.350 0.000 0.000 0.271 2169 T C 1.575 176.340 174.700 0.109 0.000 1.149 2169 T CA 1.498 63.646 62.100 0.081 0.000 1.088 2169 T CB -0.539 68.360 68.868 0.053 0.000 0.857 2169 T HN 0.376 nan 8.240 nan 0.000 0.551 2170 L N -1.306 120.030 121.223 0.188 0.000 2.102 2170 L HA 0.236 4.576 4.340 0.000 0.000 0.202 2170 L C 1.791 178.754 176.870 0.154 0.000 1.076 2170 L CA 1.096 56.038 54.840 0.171 0.000 0.761 2170 L CB -0.082 42.128 42.059 0.252 0.000 0.921 2170 L HN 0.177 nan 8.230 nan 0.000 0.444 2171 F N 0.176 120.150 119.950 0.041 0.000 2.789 2171 F HA 0.046 4.573 4.527 0.000 0.000 0.300 2171 F C 2.264 178.101 175.800 0.061 0.000 1.132 2171 F CA 0.298 58.337 58.000 0.065 0.000 1.404 2171 F CB -0.548 38.507 39.000 0.092 0.000 1.114 2171 F HN 0.035 nan 8.300 nan 0.000 0.584 2172 K N 0.630 121.150 120.400 0.199 0.000 2.034 2172 K HA -0.227 4.093 4.320 0.000 0.000 0.214 2172 K C 0.480 177.104 176.600 0.039 0.000 1.051 2172 K CA 2.216 58.547 56.287 0.074 0.000 0.931 2172 K CB -0.163 32.356 32.500 0.032 0.000 0.715 2172 K HN 0.075 nan 8.250 nan 0.000 0.446 2173 D N 0.438 120.861 120.400 0.039 0.000 2.395 2173 D HA 0.099 4.739 4.640 0.000 0.000 0.226 2173 D C -0.586 175.729 176.300 0.024 0.000 1.146 2173 D CA 0.252 54.262 54.000 0.017 0.000 0.830 2173 D CB 0.559 41.360 40.800 0.002 0.000 0.958 2173 D HN 0.043 nan 8.370 nan 0.000 0.501 2174 K N 0.386 120.819 120.400 0.054 0.000 2.166 2174 K HA 0.356 4.676 4.320 0.000 0.000 0.245 2174 K C -0.046 176.615 176.600 0.102 0.000 0.967 2174 K CA -0.678 55.634 56.287 0.041 0.000 0.863 2174 K CB 1.095 33.575 32.500 -0.033 0.000 1.107 2174 K HN -0.211 nan 8.250 nan 0.000 0.436 2175 N N 1.667 120.409 118.700 0.071 0.000 2.415 2175 N HA 0.154 4.894 4.740 0.000 0.000 0.246 2175 N C -0.557 175.036 175.510 0.138 0.000 1.078 2175 N CA -0.221 52.875 53.050 0.077 0.000 0.942 2175 N CB 0.721 39.203 38.487 -0.010 0.000 1.140 2175 N HN 0.364 nan 8.380 nan 0.000 0.501 2176 V N -0.835 119.189 119.914 0.184 0.000 3.166 2176 V HA 0.597 4.717 4.120 0.000 0.000 0.317 2176 V C -0.340 175.864 176.094 0.183 0.000 1.136 2176 V CA -0.956 61.466 62.300 0.205 0.000 1.035 2176 V CB 2.464 34.431 31.823 0.241 0.000 1.110 2176 V HN 0.272 nan 8.190 nan 0.000 0.450 2177 D N 1.411 121.902 120.400 0.151 0.000 2.408 2177 D HA 0.578 5.218 4.640 0.000 0.000 0.243 2177 D C -0.730 175.601 176.300 0.050 0.000 1.075 2177 D CA 0.062 54.127 54.000 0.108 0.000 0.832 2177 D CB 2.247 43.071 40.800 0.039 0.000 1.162 2177 D HN 0.541 nan 8.370 nan 0.000 0.515 2178 I N 2.284 122.878 120.570 0.040 0.000 2.354 2178 I HA 0.276 4.446 4.170 0.000 0.000 0.292 2178 I C -1.036 175.134 176.117 0.088 0.000 0.989 2178 I CA -0.863 60.441 61.300 0.008 0.000 1.188 2178 I CB 1.267 39.222 38.000 -0.074 0.000 1.342 2178 I HN 0.267 nan 8.210 nan 0.000 0.457 2179 Y N 5.295 125.545 120.300 -0.084 0.000 2.317 2179 Y HA 0.663 5.213 4.550 0.000 0.000 0.329 2179 Y C -0.356 175.475 175.900 -0.115 0.000 1.101 2179 Y CA -0.518 57.526 58.100 -0.093 0.000 1.228 2179 Y CB 1.551 39.969 38.460 -0.070 0.000 1.123 2179 Y HN 0.613 nan 8.280 nan 0.000 0.457 2180 G N 2.320 110.790 108.800 -0.550 0.000 2.601 2180 G HA2 0.462 4.422 3.960 0.000 0.000 0.291 2180 G HA3 0.462 4.422 3.960 0.000 0.000 0.291 2180 G C -2.008 172.628 174.900 -0.441 0.000 1.456 2180 G CA -0.842 44.002 45.100 -0.427 0.000 0.804 2180 G HN 0.371 nan 8.290 nan 0.000 0.499 2181 V N 1.964 121.686 119.914 -0.321 0.000 2.521 2181 V HA 0.344 4.464 4.120 0.000 0.000 0.286 2181 V C 0.272 176.274 176.094 -0.155 0.000 1.034 2181 V CA -0.315 61.806 62.300 -0.299 0.000 1.045 2181 V CB 0.954 32.634 31.823 -0.238 0.000 0.974 2181 V HN 0.813 nan 8.190 nan 0.000 0.480 2182 E N 6.276 126.351 120.200 -0.208 0.000 2.204 2182 E HA 0.408 4.758 4.350 0.000 0.000 0.276 2182 E C -1.198 175.205 176.600 -0.328 0.000 0.974 2182 E CA -0.722 55.538 56.400 -0.234 0.000 0.815 2182 E CB 1.952 31.459 29.700 -0.321 0.000 1.119 2182 E HN 0.612 nan 8.360 nan 0.000 0.393 2183 Y N 0.473 120.493 120.300 -0.466 0.000 2.598 2183 Y HA 0.581 5.131 4.550 -0.000 0.000 0.340 2183 Y C -0.502 175.056 175.900 -0.570 0.000 1.038 2183 Y CA -1.170 56.648 58.100 -0.469 0.000 1.100 2183 Y CB 0.775 39.159 38.460 -0.126 0.000 1.281 2183 Y HN 0.352 nan 8.280 nan 0.000 0.488 2184 Y N -1.239 119.125 120.300 0.106 0.000 2.701 2184 Y HA 0.171 4.721 4.550 0.000 0.000 0.275 2184 Y C 0.548 176.475 175.900 0.045 0.000 1.133 2184 Y CA -0.096 57.998 58.100 -0.009 0.000 1.241 2184 Y CB -0.540 37.942 38.460 0.038 0.000 1.389 2184 Y HN 0.780 nan 8.280 nan 0.000 0.486 2185 H N 2.735 121.941 119.070 0.226 0.000 3.145 2185 H HA 0.322 4.878 4.556 -0.000 0.000 0.263 2185 H C -0.192 175.249 175.328 0.189 0.000 1.057 2185 H CA 0.050 56.187 56.048 0.147 0.000 1.477 2185 H CB -0.639 29.191 29.762 0.113 0.000 1.529 2185 H HN 0.287 nan 8.280 nan 0.000 0.508 2186 L N 3.673 124.696 121.223 -0.333 0.000 3.146 2186 L HA -0.229 4.111 4.340 0.000 0.000 0.581 2186 L C -0.834 176.040 176.870 0.008 0.000 1.325 2186 L CA 0.091 54.796 54.840 -0.226 0.000 1.015 2186 L CB -2.016 40.003 42.059 -0.066 0.000 1.847 2186 L HN 0.676 nan 8.230 nan 0.000 0.806 2187 c N 1.247 119.685 118.600 -0.269 0.000 2.396 2187 c HA 0.818 5.388 4.570 0.000 0.000 0.321 2187 c C -0.147 173.795 174.090 -0.246 0.000 1.233 2187 c CA -0.358 55.845 56.329 -0.209 0.000 1.440 2187 c CB 0.948 43.219 42.510 -0.399 0.000 2.110 2187 c HN 0.323 nan 8.230 nan 0.000 0.473 2188 Y N 4.637 124.880 120.300 -0.095 0.000 2.562 2188 Y HA 0.790 5.340 4.550 -0.000 0.000 0.343 2188 Y C 0.333 176.185 175.900 -0.080 0.000 1.025 2188 Y CA -0.972 57.087 58.100 -0.068 0.000 1.082 2188 Y CB 1.049 39.482 38.460 -0.046 0.000 1.264 2188 Y HN 0.592 nan 8.280 nan 0.000 0.478 2189 L N -0.609 120.676 121.223 0.104 0.000 3.829 2189 L HA 0.354 4.694 4.340 0.000 0.000 0.208 2189 L C -0.517 176.365 176.870 0.020 0.000 1.242 2189 L CA -0.309 54.549 54.840 0.029 0.000 1.266 2189 L CB 0.678 42.734 42.059 -0.005 0.000 1.786 2189 L HN 0.636 nan 8.230 nan 0.000 0.713 2190 C N 1.243 120.548 119.300 0.009 0.000 2.370 2190 C HA 0.195 4.655 4.460 0.000 0.000 0.354 2190 C C 1.683 176.682 174.990 0.015 0.000 1.218 2190 C CA -0.230 58.791 59.018 0.004 0.000 2.154 2190 C CB 0.850 28.588 27.740 -0.004 0.000 2.391 2190 C HN 0.752 nan 8.230 nan 0.000 0.540 2191 E N 2.260 122.469 120.200 0.015 0.000 2.331 2191 E HA -0.179 4.171 4.350 0.000 0.000 0.199 2191 E C 0.525 177.132 176.600 0.011 0.000 1.008 2191 E CA 1.293 57.705 56.400 0.020 0.000 0.843 2191 E CB -0.144 29.565 29.700 0.016 0.000 0.761 2191 E HN 0.685 nan 8.360 nan 0.000 0.507 2192 N N 0.577 119.280 118.700 0.005 0.000 2.214 2192 N HA 0.168 4.908 4.740 0.000 0.000 0.214 2192 N C -0.648 174.861 175.510 -0.002 0.000 1.132 2192 N CA 0.291 53.341 53.050 0.000 0.000 0.856 2192 N CB 1.412 39.899 38.487 -0.001 0.000 1.020 2192 N HN 0.127 nan 8.380 nan 0.000 0.509 2193 A N 1.290 124.110 122.820 -0.001 0.000 2.341 2193 A HA 0.323 4.643 4.320 0.000 0.000 0.326 2193 A C 0.196 177.775 177.584 -0.008 0.000 1.402 2193 A CA -0.446 51.589 52.037 -0.002 0.000 0.957 2193 A CB 0.495 19.495 19.000 0.001 0.000 1.151 2193 A HN 0.084 nan 8.150 nan 0.000 0.533 2194 E N 1.275 121.469 120.200 -0.009 0.000 2.283 2194 E HA 0.553 4.903 4.350 0.000 0.000 0.267 2194 E C -0.435 176.161 176.600 -0.007 0.000 1.045 2194 E CA -0.875 55.515 56.400 -0.016 0.000 0.884 2194 E CB 0.867 30.556 29.700 -0.018 0.000 1.106 2194 E HN 0.599 nan 8.360 nan 0.000 0.408 2195 R N -0.049 120.445 120.500 -0.011 0.000 3.390 2195 R HA -0.085 4.255 4.340 0.000 0.000 0.280 2195 R C -0.650 175.682 176.300 0.054 0.000 1.126 2195 R CA -0.062 56.041 56.100 0.005 0.000 0.757 2195 R CB -2.383 27.922 30.300 0.008 0.000 1.296 2195 R HN 0.417 nan 8.270 nan 0.000 0.431 2196 S N 0.075 115.796 115.700 0.034 0.000 2.655 2196 S HA 0.823 5.293 4.470 0.000 0.000 0.265 2196 S C 0.310 174.972 174.600 0.103 0.000 1.240 2196 S CA -0.110 58.112 58.200 0.036 0.000 0.986 2196 S CB 1.806 64.986 63.200 -0.033 0.000 0.985 2196 S HN 0.552 nan 8.310 nan 0.000 0.562 2197 A N 0.047 122.863 122.820 -0.007 0.000 2.555 2197 A HA 0.624 4.944 4.320 0.000 0.000 0.297 2197 A C -0.993 176.406 177.584 -0.307 0.000 1.060 2197 A CA -0.609 51.384 52.037 -0.072 0.000 0.710 2197 A CB 0.580 19.534 19.000 -0.078 0.000 1.282 2197 A HN 0.792 nan 8.150 nan 0.000 0.399 2198 c N 1.178 119.470 118.600 -0.514 0.000 2.848 2198 c HA 0.970 5.540 4.570 0.000 0.000 0.317 2198 c C -0.526 173.436 174.090 -0.214 0.000 1.260 2198 c CA -0.300 55.734 56.329 -0.491 0.000 1.656 2198 c CB 1.358 43.332 42.510 -0.895 0.000 2.174 2198 c HN 1.089 nan 8.230 nan 0.000 0.479 2199 I N -1.173 119.397 120.570 -0.000 0.000 2.882 2199 I HA 0.547 4.717 4.170 0.000 0.000 0.298 2199 I C -2.170 174.034 176.117 0.144 0.000 1.462 2199 I CA -0.652 60.744 61.300 0.160 0.000 1.000 2199 I CB 1.476 39.467 38.000 -0.015 0.000 1.340 2199 I HN 0.497 nan 8.210 nan 0.000 0.462 2200 Y N 3.151 123.478 120.300 0.046 0.000 2.360 2200 Y HA 0.737 5.287 4.550 -0.000 0.000 0.337 2200 Y C 1.209 177.103 175.900 -0.010 0.000 1.039 2200 Y CA 0.626 58.734 58.100 0.012 0.000 1.109 2200 Y CB 1.515 39.972 38.460 -0.003 0.000 1.201 2200 Y HN 1.100 nan 8.280 nan 0.000 0.458 2201 G N 1.958 110.787 108.800 0.049 0.000 2.627 2201 G HA2 -0.059 3.901 3.960 0.000 0.000 0.312 2201 G HA3 -0.059 3.901 3.960 0.000 0.000 0.312 2201 G C 1.018 175.881 174.900 -0.060 0.000 1.299 2201 G CA 0.534 45.614 45.100 -0.033 0.000 0.989 2201 G HN 1.939 nan 8.290 nan 0.000 0.547 2202 G N -2.889 105.871 108.800 -0.067 0.000 2.179 2202 G HA2 0.108 4.068 3.960 0.000 0.000 0.257 2202 G HA3 0.108 4.068 3.960 0.000 0.000 0.257 2202 G C 0.234 175.102 174.900 -0.054 0.000 1.010 2202 G CA 1.066 46.129 45.100 -0.061 0.000 0.736 2202 G HN 1.847 nan 8.290 nan 0.000 0.513 2203 V N 1.111 120.972 119.914 -0.088 0.000 2.417 2203 V HA 0.832 4.952 4.120 0.000 0.000 0.291 2203 V C 0.424 176.572 176.094 0.090 0.000 1.024 2203 V CA 0.149 62.414 62.300 -0.059 0.000 0.861 2203 V CB 1.728 33.431 31.823 -0.199 0.000 0.985 2203 V HN 0.876 nan 8.190 nan 0.000 0.436 2204 T N 0.949 115.613 114.554 0.182 0.000 2.912 2204 T HA 0.464 4.814 4.350 0.000 0.000 0.299 2204 T C -0.311 174.518 174.700 0.215 0.000 1.052 2204 T CA -0.920 61.324 62.100 0.240 0.000 0.996 2204 T CB 1.411 70.347 68.868 0.114 0.000 1.070 2204 T HN 0.437 nan 8.240 nan 0.000 0.465 2205 N N 1.373 120.179 118.700 0.177 0.000 2.239 2205 N HA -0.066 4.674 4.740 0.000 0.000 0.225 2205 N C 0.670 176.256 175.510 0.126 0.000 1.283 2205 N CA 0.050 53.158 53.050 0.096 0.000 0.868 2205 N CB 0.390 38.884 38.487 0.011 0.000 1.098 2205 N HN 0.783 nan 8.380 nan 0.000 0.436 2206 H N 0.453 119.551 119.070 0.046 0.000 2.348 2206 H HA -0.003 4.553 4.556 -0.000 0.000 0.306 2206 H C -0.103 175.264 175.328 0.066 0.000 1.034 2206 H CA 0.350 56.435 56.048 0.061 0.000 1.395 2206 H CB 0.205 30.008 29.762 0.070 0.000 1.495 2206 H HN 0.661 nan 8.280 nan 0.000 0.616 2207 E N 1.866 122.269 120.200 0.339 0.000 2.493 2207 E HA 0.121 4.471 4.350 0.000 0.000 0.255 2207 E C 0.336 176.997 176.600 0.102 0.000 0.999 2207 E CA 0.617 57.150 56.400 0.223 0.000 0.934 2207 E CB -0.271 29.513 29.700 0.140 0.000 0.940 2207 E HN 0.655 nan 8.360 nan 0.000 0.473 2208 G N 3.854 112.699 108.800 0.075 0.000 2.326 2208 G HA2 -0.316 3.644 3.960 0.000 0.000 0.286 2208 G HA3 -0.316 3.644 3.960 0.000 0.000 0.286 2208 G C 0.221 175.140 174.900 0.033 0.000 1.096 2208 G CA 0.487 45.613 45.100 0.043 0.000 1.003 2208 G HN 0.748 nan 8.290 nan 0.000 0.503 2209 N N -1.142 117.577 118.700 0.031 0.000 1.856 2209 N HA 0.001 4.741 4.740 0.000 0.000 0.223 2209 N C -0.229 175.293 175.510 0.021 0.000 1.438 2209 N CA 0.120 53.179 53.050 0.016 0.000 0.693 2209 N CB 0.241 38.730 38.487 0.003 0.000 1.051 2209 N HN 0.683 nan 8.380 nan 0.000 0.563 2210 H N 1.258 120.273 119.070 -0.093 0.000 2.638 2210 H HA 0.392 4.948 4.556 0.000 0.000 0.317 2210 H C -0.053 175.236 175.328 -0.064 0.000 1.006 2210 H CA -0.683 55.300 56.048 -0.108 0.000 1.222 2210 H CB 0.795 30.443 29.762 -0.190 0.000 1.419 2210 H HN -0.011 nan 8.280 nan 0.000 0.489 2211 L N 2.992 124.340 121.223 0.208 0.000 2.464 2211 L HA -0.002 4.338 4.340 0.000 0.000 0.224 2211 L C 1.477 178.357 176.870 0.016 0.000 1.219 2211 L CA -0.218 54.670 54.840 0.080 0.000 0.831 2211 L CB 0.552 42.645 42.059 0.057 0.000 1.284 2211 L HN 0.757 nan 8.230 nan 0.000 0.522 2212 E N 0.269 120.466 120.200 -0.005 0.000 2.038 2212 E HA 0.115 4.465 4.350 0.000 0.000 0.190 2212 E C -0.157 176.437 176.600 -0.010 0.000 0.967 2212 E CA 0.886 57.270 56.400 -0.027 0.000 0.816 2212 E CB 0.139 29.827 29.700 -0.021 0.000 0.784 2212 E HN 0.260 nan 8.360 nan 0.000 0.456 2213 I N 2.006 122.576 120.570 -0.000 0.000 2.404 2213 I HA 0.211 4.381 4.170 0.000 0.000 0.293 2213 I C -2.409 173.711 176.117 0.005 0.000 0.992 2213 I CA -2.636 58.664 61.300 0.001 0.000 1.149 2213 I CB 1.193 39.190 38.000 -0.006 0.000 1.315 2213 I HN -0.214 nan 8.210 nan 0.000 0.446 2214 P HA 0.001 nan 4.420 nan 0.000 0.259 2214 P C -0.642 176.646 177.300 -0.020 0.000 1.211 2214 P CA -0.284 62.812 63.100 -0.007 0.000 0.810 2214 P CB 0.126 31.819 31.700 -0.012 0.000 0.815 2215 K N 4.502 124.889 120.400 -0.022 0.000 2.402 2215 K HA 0.057 4.378 4.320 0.000 0.000 0.285 2215 K C -0.103 176.471 176.600 -0.044 0.000 1.054 2215 K CA 0.276 56.546 56.287 -0.030 0.000 1.001 2215 K CB -0.007 32.478 32.500 -0.026 0.000 0.946 2215 K HN 0.229 nan 8.250 nan 0.000 0.473 2216 K N 4.905 125.275 120.400 -0.049 0.000 2.249 2216 K HA 0.298 4.618 4.320 0.000 0.000 0.280 2216 K C -0.160 176.390 176.600 -0.084 0.000 1.033 2216 K CA -0.334 55.913 56.287 -0.066 0.000 0.946 2216 K CB 0.868 33.331 32.500 -0.062 0.000 1.005 2216 K HN 0.537 nan 8.250 nan 0.000 0.469 2217 I N 2.538 123.041 120.570 -0.112 0.000 2.474 2217 I HA 0.197 4.367 4.170 0.000 0.000 0.294 2217 I C -0.173 175.819 176.117 -0.208 0.000 1.005 2217 I CA -1.280 59.935 61.300 -0.141 0.000 1.113 2217 I CB 1.997 39.915 38.000 -0.138 0.000 1.289 2217 I HN 0.208 nan 8.210 nan 0.000 0.436 2218 V N 6.557 126.348 119.914 -0.205 0.000 2.607 2218 V HA 0.281 4.401 4.120 0.000 0.000 0.289 2218 V C 0.019 175.904 176.094 -0.349 0.000 1.053 2218 V CA -0.459 61.684 62.300 -0.262 0.000 0.996 2218 V CB 1.655 33.371 31.823 -0.178 0.000 0.995 2218 V HN 0.405 nan 8.190 nan 0.000 0.476 2219 V N 4.936 124.532 119.914 -0.529 0.000 2.443 2219 V HA 0.363 4.483 4.120 0.000 0.000 0.293 2219 V C -0.089 175.766 176.094 -0.398 0.000 1.021 2219 V CA -1.024 60.937 62.300 -0.565 0.000 0.848 2219 V CB 1.597 32.841 31.823 -0.964 0.000 0.998 2219 V HN 0.813 nan 8.190 nan 0.000 0.424 2220 K N 3.964 124.218 120.400 -0.244 0.000 2.250 2220 K HA 0.472 4.792 4.320 0.000 0.000 0.280 2220 K C -0.605 175.895 176.600 -0.167 0.000 1.098 2220 K CA -0.364 55.820 56.287 -0.171 0.000 0.916 2220 K CB 1.493 33.896 32.500 -0.163 0.000 1.209 2220 K HN 0.457 nan 8.250 nan 0.000 0.461 2221 V N 2.621 122.494 119.914 -0.069 0.000 2.530 2221 V HA 0.101 4.221 4.120 0.000 0.000 0.282 2221 V C 0.077 176.081 176.094 -0.150 0.000 1.048 2221 V CA -0.192 62.077 62.300 -0.052 0.000 0.997 2221 V CB 1.394 33.284 31.823 0.111 0.000 0.987 2221 V HN 0.677 nan 8.190 nan 0.000 0.477 2222 S N 5.745 121.285 115.700 -0.266 0.000 2.502 2222 S HA 0.685 5.155 4.470 0.000 0.000 0.304 2222 S C -0.513 174.008 174.600 -0.131 0.000 1.097 2222 S CA -0.427 57.602 58.200 -0.285 0.000 1.045 2222 S CB 1.333 64.163 63.200 -0.616 0.000 1.019 2222 S HN 0.534 nan 8.310 nan 0.000 0.481 2223 I N 2.573 123.115 120.570 -0.046 0.000 2.466 2223 I HA 0.299 4.469 4.170 0.000 0.000 0.279 2223 I C -0.928 175.202 176.117 0.023 0.000 1.033 2223 I CA -0.402 60.920 61.300 0.036 0.000 1.123 2223 I CB 1.128 39.176 38.000 0.081 0.000 1.237 2223 I HN 0.533 nan 8.210 nan 0.000 0.460 2224 D N 5.152 125.574 120.400 0.036 0.000 2.739 2224 D HA -0.150 4.490 4.640 0.000 0.000 0.240 2224 D C 1.028 177.339 176.300 0.019 0.000 1.114 2224 D CA 1.657 55.676 54.000 0.032 0.000 0.695 2224 D CB -1.048 39.765 40.800 0.021 0.000 1.078 2224 D HN 1.065 nan 8.370 nan 0.000 0.434 2225 G N -0.748 108.063 108.800 0.018 0.000 2.454 2225 G HA2 -0.341 3.619 3.960 0.000 0.000 0.225 2225 G HA3 -0.341 3.619 3.960 0.000 0.000 0.225 2225 G C 0.558 175.444 174.900 -0.024 0.000 1.138 2225 G CA 0.246 45.354 45.100 0.013 0.000 0.667 2225 G HN 0.899 nan 8.290 nan 0.000 0.512 2226 I N -0.566 119.986 120.570 -0.029 0.000 2.532 2226 I HA 0.646 4.816 4.170 0.000 0.000 0.292 2226 I C 0.428 176.504 176.117 -0.068 0.000 1.014 2226 I CA -0.656 60.621 61.300 -0.039 0.000 1.340 2226 I CB 1.337 39.324 38.000 -0.022 0.000 1.422 2226 I HN 0.161 nan 8.210 nan 0.000 0.528 2227 Q N 3.684 123.440 119.800 -0.073 0.000 2.678 2227 Q HA 0.204 4.544 4.340 0.000 0.000 0.222 2227 Q C 0.307 176.278 176.000 -0.048 0.000 1.281 2227 Q CA -0.266 55.482 55.803 -0.091 0.000 0.994 2227 Q CB 0.756 29.437 28.738 -0.096 0.000 1.452 2227 Q HN 0.918 nan 8.270 nan 0.000 0.570 2228 S N 2.665 118.346 115.700 -0.032 0.000 2.447 2228 S HA -0.027 4.443 4.470 0.000 0.000 0.233 2228 S C 0.169 174.776 174.600 0.012 0.000 1.006 2228 S CA 0.833 59.031 58.200 -0.004 0.000 0.957 2228 S CB -0.221 62.985 63.200 0.011 0.000 0.773 2228 S HN 0.629 nan 8.310 nan 0.000 0.507 2229 L N -4.100 117.135 121.223 0.020 0.000 3.119 2229 L HA 0.743 5.083 4.340 0.000 0.000 0.283 2229 L C -1.184 175.736 176.870 0.082 0.000 1.028 2229 L CA -0.837 54.037 54.840 0.057 0.000 0.975 2229 L CB 1.259 43.370 42.059 0.088 0.000 1.543 2229 L HN -0.249 nan 8.230 nan 0.000 0.390 2230 S N -0.393 115.389 115.700 0.136 0.000 2.565 2230 S HA 0.946 5.416 4.470 0.000 0.000 0.269 2230 S C -1.393 173.360 174.600 0.254 0.000 1.153 2230 S CA -0.255 58.017 58.200 0.120 0.000 0.835 2230 S CB 1.792 64.984 63.200 -0.013 0.000 1.122 2230 S HN 1.242 nan 8.310 nan 0.000 0.462 2231 F N -0.934 118.994 119.950 -0.037 0.000 2.789 2231 F HA 0.844 5.371 4.527 0.000 0.000 0.319 2231 F C -1.653 174.056 175.800 -0.151 0.000 1.168 2231 F CA -1.100 56.846 58.000 -0.090 0.000 0.934 2231 F CB 0.367 39.297 39.000 -0.117 0.000 1.375 2231 F HN 0.325 nan 8.300 nan 0.000 0.480 2232 D N 1.396 121.755 120.400 -0.068 0.000 2.299 2232 D HA 0.727 5.367 4.640 0.000 0.000 0.243 2232 D C -0.530 175.686 176.300 -0.139 0.000 0.982 2232 D CA -0.113 53.791 54.000 -0.159 0.000 0.924 2232 D CB 2.281 43.026 40.800 -0.092 0.000 1.238 2232 D HN 0.845 nan 8.370 nan 0.000 0.484 2233 I N -2.980 117.499 120.570 -0.152 0.000 2.752 2233 I HA 0.533 4.703 4.170 0.000 0.000 0.295 2233 I C -0.553 175.511 176.117 -0.088 0.000 1.219 2233 I CA -0.889 60.347 61.300 -0.105 0.000 1.030 2233 I CB 2.543 40.484 38.000 -0.098 0.000 1.259 2233 I HN 0.099 nan 8.210 nan 0.000 0.423 2234 E N 1.823 121.981 120.200 -0.069 0.000 2.601 2234 E HA 0.765 5.115 4.350 0.000 0.000 0.250 2234 E C -0.566 175.986 176.600 -0.079 0.000 1.099 2234 E CA -0.769 55.592 56.400 -0.065 0.000 0.968 2234 E CB 1.870 31.538 29.700 -0.053 0.000 1.290 2234 E HN 0.758 nan 8.360 nan 0.000 0.505 2235 T N -1.466 113.039 114.554 -0.082 0.000 2.636 2235 T HA 0.148 4.498 4.350 0.000 0.000 0.298 2235 T C -1.170 173.475 174.700 -0.092 0.000 1.849 2235 T CA -0.555 61.476 62.100 -0.116 0.000 0.963 2235 T CB 0.341 69.148 68.868 -0.101 0.000 1.907 2235 T HN 0.508 nan 8.240 nan 0.000 0.496 2236 N N -0.357 118.263 118.700 -0.133 0.000 2.325 2236 N HA 0.184 4.924 4.740 0.000 0.000 0.220 2236 N C -0.441 175.018 175.510 -0.085 0.000 1.176 2236 N CA -0.106 52.890 53.050 -0.090 0.000 0.861 2236 N CB 0.500 38.801 38.487 -0.311 0.000 1.230 2236 N HN 0.481 nan 8.380 nan 0.000 0.479 2237 K N 1.844 122.154 120.400 -0.150 0.000 2.368 2237 K HA 0.204 4.524 4.320 0.000 0.000 0.282 2237 K C 0.797 177.376 176.600 -0.035 0.000 1.035 2237 K CA 0.069 56.296 56.287 -0.100 0.000 0.973 2237 K CB 1.566 34.002 32.500 -0.108 0.000 0.957 2237 K HN 0.033 nan 8.250 nan 0.000 0.474 2238 K N 1.391 121.785 120.400 -0.010 0.000 2.062 2238 K HA 0.017 4.337 4.320 0.000 0.000 0.205 2238 K C 0.437 177.044 176.600 0.010 0.000 1.051 2238 K CA 0.930 57.220 56.287 0.004 0.000 0.941 2238 K CB 0.157 32.664 32.500 0.012 0.000 0.719 2238 K HN 0.430 nan 8.250 nan 0.000 0.440 2239 M N 2.079 121.687 119.600 0.014 0.000 2.072 2239 M HA 0.201 4.681 4.480 0.000 0.000 0.331 2239 M C -0.476 175.841 176.300 0.029 0.000 1.004 2239 M CA -0.789 54.530 55.300 0.032 0.000 0.952 2239 M CB 1.087 33.713 32.600 0.043 0.000 1.511 2239 M HN -0.150 nan 8.290 nan 0.000 0.422 2240 V N 1.125 121.063 119.914 0.041 0.000 2.881 2240 V HA 0.847 4.967 4.120 0.000 0.000 0.316 2240 V C 0.329 176.465 176.094 0.070 0.000 1.070 2240 V CA -0.801 61.523 62.300 0.041 0.000 0.976 2240 V CB 1.465 33.308 31.823 0.034 0.000 1.038 2240 V HN 0.876 nan 8.190 nan 0.000 0.446 2241 T N 0.734 115.326 114.554 0.064 0.000 2.814 2241 T HA 0.539 4.889 4.350 0.000 0.000 0.297 2241 T C 1.301 176.047 174.700 0.077 0.000 0.956 2241 T CA 0.157 62.286 62.100 0.049 0.000 1.123 2241 T CB 1.121 70.006 68.868 0.028 0.000 0.902 2241 T HN 1.579 nan 8.240 nan 0.000 0.528 2242 A N 2.563 125.418 122.820 0.058 0.000 1.948 2242 A HA -0.203 4.117 4.320 0.000 0.000 0.220 2242 A C 2.347 180.006 177.584 0.126 0.000 1.177 2242 A CA 2.072 54.162 52.037 0.088 0.000 0.636 2242 A CB -1.046 17.825 19.000 -0.215 0.000 0.815 2242 A HN 1.000 nan 8.150 nan 0.000 0.449 2243 Q N -0.439 119.298 119.800 -0.105 0.000 1.935 2243 Q HA -0.324 4.016 4.340 0.000 0.000 0.212 2243 Q C 2.034 178.046 176.000 0.019 0.000 1.008 2243 Q CA 2.492 58.041 55.803 -0.424 0.000 0.868 2243 Q CB -0.352 27.989 28.738 -0.661 0.000 0.946 2243 Q HN 0.769 nan 8.270 nan 0.000 0.418 2244 E N -0.264 120.026 120.200 0.150 0.000 2.170 2244 E HA -0.308 4.042 4.350 0.000 0.000 0.229 2244 E C 2.004 178.852 176.600 0.412 0.000 1.074 2244 E CA 2.493 59.159 56.400 0.443 0.000 0.930 2244 E CB -0.492 29.379 29.700 0.286 0.000 0.806 2244 E HN 0.480 nan 8.360 nan 0.000 0.478 2245 L N 0.472 121.877 121.223 0.304 0.000 1.956 2245 L HA -0.259 4.081 4.340 0.000 0.000 0.216 2245 L C 2.679 179.777 176.870 0.380 0.000 1.073 2245 L CA 1.720 56.735 54.840 0.292 0.000 0.762 2245 L CB -0.991 41.258 42.059 0.316 0.000 0.889 2245 L HN 0.332 nan 8.230 nan 0.000 0.433 2246 D N -0.759 119.968 120.400 0.544 0.000 2.200 2246 D HA -0.305 4.335 4.640 0.000 0.000 0.192 2246 D C 1.924 178.569 176.300 0.574 0.000 1.008 2246 D CA 1.781 56.174 54.000 0.655 0.000 0.872 2246 D CB -0.148 41.171 40.800 0.865 0.000 0.923 2246 D HN 0.392 nan 8.370 nan 0.000 0.447 2247 Y N 1.321 121.869 120.300 0.413 0.000 2.084 2247 Y HA -0.127 4.423 4.550 -0.000 0.000 0.279 2247 Y C 2.343 178.429 175.900 0.309 0.000 1.119 2247 Y CA 2.156 60.488 58.100 0.386 0.000 1.101 2247 Y CB -0.635 37.965 38.460 0.233 0.000 0.989 2247 Y HN -0.129 nan 8.280 nan 0.000 0.484 2248 K N -0.353 120.119 120.400 0.120 0.000 2.097 2248 K HA -0.260 4.060 4.320 0.000 0.000 0.214 2248 K C 1.975 178.581 176.600 0.010 0.000 1.052 2248 K CA 2.295 58.561 56.287 -0.036 0.000 0.932 2248 K CB -0.794 31.774 32.500 0.113 0.000 0.716 2248 K HN 0.277 nan 8.250 nan 0.000 0.455 2249 V N 1.211 121.205 119.914 0.134 0.000 2.223 2249 V HA -0.273 3.847 4.120 0.000 0.000 0.244 2249 V C 2.339 178.496 176.094 0.106 0.000 1.045 2249 V CA 1.785 64.225 62.300 0.234 0.000 1.000 2249 V CB -0.538 31.421 31.823 0.226 0.000 0.635 2249 V HN 0.314 nan 8.190 nan 0.000 0.445 2250 R N 0.223 120.684 120.500 -0.065 0.000 2.088 2250 R HA -0.256 4.084 4.340 0.000 0.000 0.232 2250 R C 2.373 178.491 176.300 -0.303 0.000 1.136 2250 R CA 1.923 57.787 56.100 -0.394 0.000 0.926 2250 R CB -0.672 29.244 30.300 -0.639 0.000 0.837 2250 R HN 0.329 nan 8.270 nan 0.000 0.429 2251 K N 0.424 120.668 120.400 -0.260 0.000 2.137 2251 K HA -0.300 4.020 4.320 0.000 0.000 0.216 2251 K C 1.865 178.367 176.600 -0.163 0.000 1.052 2251 K CA 2.094 58.206 56.287 -0.292 0.000 0.939 2251 K CB -0.818 31.277 32.500 -0.675 0.000 0.724 2251 K HN 0.279 nan 8.250 nan 0.000 0.465 2252 Y N 1.078 121.212 120.300 -0.277 0.000 2.109 2252 Y HA -0.162 4.388 4.550 0.000 0.000 0.281 2252 Y C 2.356 178.043 175.900 -0.355 0.000 1.113 2252 Y CA 2.965 60.880 58.100 -0.308 0.000 1.098 2252 Y CB -1.126 37.099 38.460 -0.391 0.000 0.996 2252 Y HN 0.353 nan 8.280 nan 0.000 0.485 2253 T N -0.784 113.560 114.554 -0.349 0.000 2.882 2253 T HA -0.259 4.091 4.350 0.000 0.000 0.268 2253 T C 1.843 176.316 174.700 -0.378 0.000 1.104 2253 T CA 1.978 63.827 62.100 -0.418 0.000 1.118 2253 T CB -0.912 67.789 68.868 -0.278 0.000 0.831 2253 T HN 0.488 nan 8.240 nan 0.000 0.529 2254 I N 0.842 121.205 120.570 -0.344 0.000 2.585 2254 I HA 0.006 4.176 4.170 0.000 0.000 0.254 2254 I C 2.118 178.154 176.117 -0.135 0.000 1.129 2254 I CA 0.903 62.063 61.300 -0.234 0.000 1.455 2254 I CB -0.126 37.748 38.000 -0.209 0.000 1.111 2254 I HN 0.143 nan 8.210 nan 0.000 0.433 2255 D N 0.621 120.912 120.400 -0.182 0.000 2.249 2255 D HA -0.043 4.597 4.640 0.000 0.000 0.205 2255 D C 1.569 177.745 176.300 -0.205 0.000 0.962 2255 D CA 0.821 54.739 54.000 -0.137 0.000 0.860 2255 D CB 0.021 40.755 40.800 -0.109 0.000 0.955 2255 D HN 0.340 nan 8.370 nan 0.000 0.505 2256 N N 0.116 118.593 118.700 -0.372 0.000 2.482 2256 N HA 0.003 4.743 4.740 0.000 0.000 0.179 2256 N C 0.971 176.320 175.510 -0.269 0.000 1.039 2256 N CA 0.411 53.228 53.050 -0.390 0.000 0.884 2256 N CB 0.653 38.713 38.487 -0.711 0.000 1.113 2256 N HN -0.068 nan 8.380 nan 0.000 0.440 2257 K N 1.582 121.824 120.400 -0.263 0.000 2.618 2257 K HA 0.167 4.487 4.320 0.000 0.000 0.207 2257 K C -0.536 176.090 176.600 0.044 0.000 1.058 2257 K CA -0.210 56.027 56.287 -0.084 0.000 1.086 2257 K CB 0.574 33.033 32.500 -0.069 0.000 0.827 2257 K HN 0.004 nan 8.250 nan 0.000 0.481 2258 Q N 0.452 120.243 119.800 -0.015 0.000 2.417 2258 Q HA -0.214 4.126 4.340 0.000 0.000 0.368 2258 Q C 0.893 176.981 176.000 0.147 0.000 1.359 2258 Q CA 0.185 56.020 55.803 0.053 0.000 1.122 2258 Q CB -1.783 26.998 28.738 0.070 0.000 1.295 2258 Q HN 0.256 nan 8.270 nan 0.000 0.337 2259 L N -0.068 121.121 121.223 -0.056 0.000 1.976 2259 L HA -0.041 4.299 4.340 0.000 0.000 0.209 2259 L C 0.382 177.344 176.870 0.154 0.000 1.071 2259 L CA 1.854 56.584 54.840 -0.183 0.000 0.746 2259 L CB 0.067 41.727 42.059 -0.664 0.000 0.890 2259 L HN 0.556 nan 8.230 nan 0.000 0.432 2260 Y N -1.277 119.038 120.300 0.024 0.000 2.528 2260 Y HA 0.541 5.091 4.550 0.000 0.000 0.335 2260 Y C 0.259 176.192 175.900 0.054 0.000 1.093 2260 Y CA -0.833 57.324 58.100 0.095 0.000 1.134 2260 Y CB 1.588 40.151 38.460 0.172 0.000 1.253 2260 Y HN 0.097 nan 8.280 nan 0.000 0.478 2261 T N -2.105 112.470 114.554 0.035 0.000 2.792 2261 T HA 0.165 4.515 4.350 0.000 0.000 0.303 2261 T C -0.963 173.348 174.700 -0.649 0.000 1.310 2261 T CA -1.200 60.651 62.100 -0.415 0.000 1.007 2261 T CB 1.518 70.297 68.868 -0.148 0.000 1.335 2261 T HN 0.566 nan 8.240 nan 0.000 0.504 2262 N N 0.842 119.065 118.700 -0.795 0.000 3.178 2262 N HA 0.451 5.191 4.740 0.000 0.000 0.300 2262 N C 0.360 175.814 175.510 -0.095 0.000 1.242 2262 N CA 0.939 53.787 53.050 -0.336 0.000 1.192 2262 N CB -0.697 37.699 38.487 -0.151 0.000 1.463 2262 N HN 1.138 nan 8.380 nan 0.000 0.539 2263 G N 1.524 110.299 108.800 -0.042 0.000 2.351 2263 G HA2 0.051 4.011 3.960 0.000 0.000 0.279 2263 G HA3 0.051 4.011 3.960 0.000 0.000 0.279 2263 G C -3.171 171.757 174.900 0.048 0.000 1.297 2263 G CA -0.865 44.244 45.100 0.015 0.000 0.886 2263 G HN 0.193 nan 8.290 nan 0.000 0.493 2264 P HA 0.316 nan 4.420 nan 0.000 0.262 2264 P C 0.162 177.533 177.300 0.118 0.000 1.182 2264 P CA 0.417 63.566 63.100 0.081 0.000 0.761 2264 P CB 1.086 32.816 31.700 0.050 0.000 0.795 2265 S N 2.590 118.412 115.700 0.204 0.000 2.603 2265 S HA 0.104 4.574 4.470 0.000 0.000 0.268 2265 S C 1.352 176.095 174.600 0.238 0.000 1.317 2265 S CA -0.423 57.967 58.200 0.315 0.000 1.012 2265 S CB 0.437 63.995 63.200 0.596 0.000 0.926 2265 S HN 0.420 nan 8.310 nan 0.000 0.539 2266 K N 1.425 121.990 120.400 0.275 0.000 2.103 2266 K HA -0.011 4.309 4.320 0.000 0.000 0.204 2266 K C -0.364 176.170 176.600 -0.109 0.000 1.052 2266 K CA 0.949 57.247 56.287 0.018 0.000 0.945 2266 K CB -0.090 32.348 32.500 -0.104 0.000 0.722 2266 K HN 0.662 nan 8.250 nan 0.000 0.443 2267 Y N 0.126 120.523 120.300 0.161 0.000 2.374 2267 Y HA 0.150 4.700 4.550 0.000 0.000 0.322 2267 Y C 1.283 177.167 175.900 -0.028 0.000 1.275 2267 Y CA -0.793 57.383 58.100 0.127 0.000 1.307 2267 Y CB 1.016 39.634 38.460 0.264 0.000 1.282 2267 Y HN -0.042 nan 8.280 nan 0.000 0.509 2268 E N 0.293 120.498 120.200 0.010 0.000 2.206 2268 E HA 0.071 4.421 4.350 0.000 0.000 0.195 2268 E C -0.396 175.908 176.600 -0.493 0.000 0.935 2268 E CA 0.759 57.023 56.400 -0.226 0.000 0.875 2268 E CB 0.373 30.013 29.700 -0.101 0.000 0.841 2268 E HN 0.646 nan 8.360 nan 0.000 0.477 2269 T N -1.494 112.953 114.554 -0.179 0.000 2.937 2269 T HA 0.790 5.140 4.350 0.000 0.000 0.297 2269 T C -0.097 174.777 174.700 0.290 0.000 0.991 2269 T CA -0.482 61.593 62.100 -0.042 0.000 0.990 2269 T CB 1.448 70.340 68.868 0.040 0.000 0.991 2269 T HN 0.135 nan 8.240 nan 0.000 0.440 2270 G N 2.319 111.498 108.800 0.633 0.000 2.620 2270 G HA2 0.717 4.677 3.960 0.000 0.000 0.301 2270 G HA3 0.717 4.677 3.960 0.000 0.000 0.301 2270 G C -1.681 173.221 174.900 0.004 0.000 1.347 2270 G CA -1.115 44.217 45.100 0.386 0.000 0.971 2270 G HN 1.133 nan 8.290 nan 0.000 0.488 2271 Y N 0.206 120.175 120.300 -0.552 0.000 2.519 2271 Y HA 0.729 5.279 4.550 -0.000 0.000 0.336 2271 Y C -1.460 174.064 175.900 -0.626 0.000 1.089 2271 Y CA -1.765 55.924 58.100 -0.686 0.000 1.025 2271 Y CB 1.366 39.711 38.460 -0.191 0.000 1.318 2271 Y HN 0.644 nan 8.280 nan 0.000 0.452 2272 I N 4.359 124.796 120.570 -0.221 0.000 2.392 2272 I HA 0.490 4.660 4.170 0.000 0.000 0.295 2272 I C -0.867 175.515 176.117 0.441 0.000 0.985 2272 I CA -0.747 60.645 61.300 0.153 0.000 1.221 2272 I CB 1.155 39.461 38.000 0.509 0.000 1.366 2272 I HN 0.883 nan 8.210 nan 0.000 0.467 2273 K N 6.140 126.711 120.400 0.285 0.000 2.221 2273 K HA 0.545 4.865 4.320 0.000 0.000 0.243 2273 K C -1.859 174.790 176.600 0.082 0.000 0.968 2273 K CA -0.532 55.963 56.287 0.347 0.000 0.846 2273 K CB 1.483 34.145 32.500 0.269 0.000 1.141 2273 K HN 0.430 nan 8.250 nan 0.000 0.434 2274 F N 2.675 122.485 119.950 -0.233 0.000 2.540 2274 F HA 0.491 5.018 4.527 -0.000 0.000 0.317 2274 F C -0.212 175.315 175.800 -0.454 0.000 1.104 2274 F CA -0.764 56.985 58.000 -0.418 0.000 0.913 2274 F CB 1.605 40.162 39.000 -0.740 0.000 1.170 2274 F HN 0.238 nan 8.300 nan 0.000 0.450 2275 I N 4.781 125.256 120.570 -0.158 0.000 2.495 2275 I HA 0.294 4.464 4.170 0.000 0.000 0.277 2275 I C -2.687 173.374 176.117 -0.093 0.000 1.045 2275 I CA -1.907 59.316 61.300 -0.129 0.000 1.135 2275 I CB 1.627 39.578 38.000 -0.082 0.000 1.241 2275 I HN 0.239 nan 8.210 nan 0.000 0.469 2276 P HA 0.103 nan 4.420 nan 0.000 0.281 2276 P C 0.517 177.803 177.300 -0.023 0.000 1.252 2276 P CA -0.598 62.480 63.100 -0.036 0.000 0.778 2276 P CB 0.921 32.611 31.700 -0.018 0.000 0.895 2277 K N 3.458 123.851 120.400 -0.012 0.000 2.442 2277 K HA -0.164 4.156 4.320 0.000 0.000 0.199 2277 K C 0.353 176.953 176.600 -0.001 0.000 1.044 2277 K CA 1.949 58.230 56.287 -0.009 0.000 0.941 2277 K CB -0.273 32.223 32.500 -0.007 0.000 0.759 2277 K HN 0.590 nan 8.250 nan 0.000 0.472 2278 N N -1.750 116.953 118.700 0.006 0.000 2.200 2278 N HA 0.014 4.754 4.740 0.000 0.000 0.233 2278 N C 0.225 175.747 175.510 0.020 0.000 1.236 2278 N CA -0.421 52.636 53.050 0.013 0.000 0.845 2278 N CB 0.078 38.575 38.487 0.017 0.000 1.257 2278 N HN -0.176 nan 8.380 nan 0.000 0.472 2279 K N 1.122 121.538 120.400 0.026 0.000 2.127 2279 K HA 0.321 4.641 4.320 0.000 0.000 0.240 2279 K C -0.354 176.265 176.600 0.032 0.000 1.024 2279 K CA -0.533 55.780 56.287 0.043 0.000 0.918 2279 K CB 0.630 33.175 32.500 0.075 0.000 1.108 2279 K HN 0.203 nan 8.250 nan 0.000 0.485 2280 E N 0.053 120.287 120.200 0.057 0.000 2.409 2280 E HA 0.123 4.473 4.350 0.000 0.000 0.257 2280 E C -0.477 176.136 176.600 0.023 0.000 1.150 2280 E CA -0.306 56.126 56.400 0.053 0.000 0.942 2280 E CB 0.599 30.349 29.700 0.082 0.000 0.979 2280 E HN 0.643 nan 8.360 nan 0.000 0.447 2281 S N 0.899 116.599 115.700 0.000 0.000 2.646 2281 S HA 0.658 5.128 4.470 0.000 0.000 0.276 2281 S C -0.511 174.099 174.600 0.018 0.000 1.222 2281 S CA -0.823 57.315 58.200 -0.103 0.000 1.014 2281 S CB 0.437 63.614 63.200 -0.038 0.000 0.991 2281 S HN 0.470 nan 8.310 nan 0.000 0.533 2282 F N -2.157 117.848 119.950 0.091 0.000 2.686 2282 F HA 0.864 5.391 4.527 -0.000 0.000 0.311 2282 F C -1.399 174.441 175.800 0.066 0.000 1.128 2282 F CA -1.717 56.278 58.000 -0.010 0.000 0.946 2282 F CB 0.640 39.542 39.000 -0.163 0.000 1.336 2282 F HN 0.858 nan 8.300 nan 0.000 0.457 2283 W N 0.049 121.532 121.300 0.306 0.000 3.047 2283 W HA 0.797 5.457 4.660 -0.000 0.000 0.341 2283 W C -2.568 174.175 176.519 0.374 0.000 1.225 2283 W CA -2.082 55.396 57.345 0.221 0.000 1.150 2283 W CB 1.156 30.686 29.460 0.116 0.000 1.470 2283 W HN 0.648 nan 8.180 nan 0.000 0.578 2284 F N 1.122 121.421 119.950 0.582 0.000 2.551 2284 F HA 0.160 4.687 4.527 0.000 0.000 0.316 2284 F C 0.123 176.235 175.800 0.520 0.000 1.089 2284 F CA -1.029 57.204 58.000 0.388 0.000 0.915 2284 F CB 2.340 41.587 39.000 0.411 0.000 1.186 2284 F HN 0.120 nan 8.300 nan 0.000 0.456 2285 D N 3.435 124.200 120.400 0.608 0.000 2.347 2285 D HA 0.146 4.786 4.640 0.000 0.000 0.235 2285 D C 0.731 177.332 176.300 0.502 0.000 1.149 2285 D CA -0.145 54.122 54.000 0.445 0.000 0.850 2285 D CB 0.663 41.551 40.800 0.147 0.000 1.061 2285 D HN 0.515 nan 8.370 nan 0.000 0.487 2286 F N 2.470 122.620 119.950 0.333 0.000 2.529 2286 F HA -0.131 4.396 4.527 -0.000 0.000 0.297 2286 F C 0.475 176.006 175.800 -0.448 0.000 1.114 2286 F CA 0.370 58.374 58.000 0.008 0.000 1.467 2286 F CB 0.112 39.002 39.000 -0.184 0.000 1.096 2286 F HN 0.231 nan 8.300 nan 0.000 0.586 2287 F N 0.454 120.526 119.950 0.204 0.000 2.493 2287 F HA 0.373 4.900 4.527 -0.000 0.000 0.329 2287 F C -2.114 173.640 175.800 -0.076 0.000 1.126 2287 F CA -3.347 54.625 58.000 -0.047 0.000 0.937 2287 F CB 0.841 39.892 39.000 0.085 0.000 1.146 2287 F HN -0.349 nan 8.300 nan 0.000 0.442 2288 P HA 0.095 nan 4.420 nan 0.000 0.277 2288 P C -0.464 176.873 177.300 0.063 0.000 1.276 2288 P CA -0.304 62.566 63.100 -0.383 0.000 0.788 2288 P CB 0.992 31.725 31.700 -1.612 0.000 1.114 2289 E N 0.404 120.588 120.200 -0.026 0.000 2.425 2289 E HA -0.007 4.343 4.350 0.000 0.000 0.258 2289 E C -1.558 175.105 176.600 0.106 0.000 1.151 2289 E CA -1.199 55.100 56.400 -0.167 0.000 0.958 2289 E CB -0.576 29.076 29.700 -0.081 0.000 0.968 2289 E HN 0.344 nan 8.360 nan 0.000 0.451 2290 P HA -0.206 nan 4.420 nan 0.000 0.212 2290 P C -0.549 176.869 177.300 0.196 0.000 1.174 2290 P CA 1.549 64.719 63.100 0.118 0.000 0.934 2290 P CB 0.220 31.943 31.700 0.038 0.000 0.791 2291 E N -0.626 119.639 120.200 0.108 0.000 2.081 2291 E HA 0.417 4.767 4.350 0.000 0.000 0.276 2291 E C -0.542 176.094 176.600 0.059 0.000 0.950 2291 E CA -0.516 55.885 56.400 0.001 0.000 0.776 2291 E CB 0.413 30.095 29.700 -0.029 0.000 1.094 2291 E HN 0.135 nan 8.360 nan 0.000 0.402 2292 F N -0.562 119.379 119.950 -0.016 0.000 2.715 2292 F HA 0.665 5.192 4.527 0.000 0.000 0.318 2292 F C -0.687 175.115 175.800 0.003 0.000 1.141 2292 F CA -1.050 56.946 58.000 -0.006 0.000 0.950 2292 F CB 1.151 40.141 39.000 -0.017 0.000 1.374 2292 F HN 0.165 nan 8.300 nan 0.000 0.477 2293 T N -1.866 112.787 114.554 0.165 0.000 2.924 2293 T HA 0.393 4.743 4.350 0.000 0.000 0.291 2293 T C 0.147 175.020 174.700 0.289 0.000 1.045 2293 T CA -0.620 61.552 62.100 0.120 0.000 1.015 2293 T CB 2.112 71.044 68.868 0.106 0.000 1.103 2293 T HN 0.831 nan 8.240 nan 0.000 0.496 2294 Q N 0.912 120.832 119.800 0.201 0.000 1.942 2294 Q HA -0.126 4.214 4.340 0.000 0.000 0.203 2294 Q C 2.666 178.552 176.000 -0.189 0.000 0.987 2294 Q CA 2.087 57.953 55.803 0.105 0.000 0.844 2294 Q CB -0.538 28.264 28.738 0.105 0.000 0.911 2294 Q HN 0.957 nan 8.270 nan 0.000 0.423 2295 S N 1.407 116.858 115.700 -0.415 0.000 2.406 2295 S HA -0.346 4.124 4.470 0.000 0.000 0.242 2295 S C 1.895 176.233 174.600 -0.437 0.000 1.079 2295 S CA 1.856 59.607 58.200 -0.748 0.000 1.133 2295 S CB -0.595 62.462 63.200 -0.239 0.000 1.005 2295 S HN 0.247 nan 8.310 nan 0.000 0.443 2296 K N 0.807 121.111 120.400 -0.161 0.000 1.991 2296 K HA -0.213 4.107 4.320 0.000 0.000 0.212 2296 K C 2.056 178.552 176.600 -0.173 0.000 1.049 2296 K CA 2.135 58.363 56.287 -0.099 0.000 0.932 2296 K CB -1.075 31.452 32.500 0.045 0.000 0.717 2296 K HN 0.553 nan 8.250 nan 0.000 0.441 2297 Y N 1.925 122.094 120.300 -0.218 0.000 2.097 2297 Y HA -0.147 4.403 4.550 0.000 0.000 0.282 2297 Y C 1.984 177.582 175.900 -0.505 0.000 1.152 2297 Y CA 1.768 59.692 58.100 -0.293 0.000 1.136 2297 Y CB -0.601 37.697 38.460 -0.271 0.000 0.975 2297 Y HN 0.079 nan 8.280 nan 0.000 0.498 2298 L N 0.535 121.337 121.223 -0.701 0.000 2.740 2298 L HA -0.237 4.103 4.340 0.000 0.000 0.242 2298 L C 1.916 178.015 176.870 -1.285 0.000 1.175 2298 L CA 0.727 54.944 54.840 -1.038 0.000 0.859 2298 L CB -0.700 40.890 42.059 -0.782 0.000 0.992 2298 L HN 0.435 nan 8.230 nan 0.000 0.454 2299 M N -0.149 118.808 119.600 -1.072 0.000 2.619 2299 M HA -0.051 4.429 4.480 0.000 0.000 0.251 2299 M C 1.990 177.952 176.300 -0.562 0.000 1.106 2299 M CA 0.966 55.780 55.300 -0.810 0.000 1.086 2299 M CB -0.104 32.236 32.600 -0.433 0.000 1.465 2299 M HN 0.390 nan 8.290 nan 0.000 0.506 2300 I N -3.212 116.877 120.570 -0.801 0.000 3.334 2300 I HA -0.154 4.016 4.170 0.000 0.000 0.282 2300 I C 0.860 176.693 176.117 -0.473 0.000 1.313 2300 I CA 1.187 62.017 61.300 -0.783 0.000 1.396 2300 I CB -0.577 36.676 38.000 -1.244 0.000 1.054 2300 I HN 0.261 nan 8.210 nan 0.000 0.495 2301 Y N 0.871 120.905 120.300 -0.444 0.000 2.531 2301 Y HA 0.234 4.784 4.550 0.000 0.000 0.249 2301 Y C 2.265 178.119 175.900 -0.077 0.000 1.168 2301 Y CA -0.581 57.380 58.100 -0.231 0.000 1.226 2301 Y CB 0.378 38.733 38.460 -0.175 0.000 1.177 2301 Y HN 0.114 nan 8.280 nan 0.000 0.527 2302 K N 1.502 121.958 120.400 0.094 0.000 2.025 2302 K HA -0.189 4.131 4.320 0.000 0.000 0.207 2302 K C 1.424 178.043 176.600 0.032 0.000 1.049 2302 K CA 2.095 58.469 56.287 0.145 0.000 0.933 2302 K CB -0.118 32.484 32.500 0.170 0.000 0.714 2302 K HN 0.329 nan 8.250 nan 0.000 0.438 2303 D N 0.434 120.821 120.400 -0.021 0.000 2.354 2303 D HA -0.239 4.401 4.640 0.000 0.000 0.216 2303 D C 0.176 176.444 176.300 -0.053 0.000 0.970 2303 D CA 0.952 54.922 54.000 -0.050 0.000 0.905 2303 D CB -0.971 39.771 40.800 -0.096 0.000 0.903 2303 D HN 0.387 nan 8.370 nan 0.000 0.508 2304 N N -0.039 118.636 118.700 -0.041 0.000 2.714 2304 N HA -0.279 4.461 4.740 0.000 0.000 0.252 2304 N C -0.959 174.521 175.510 -0.049 0.000 1.014 2304 N CA 0.853 53.869 53.050 -0.057 0.000 0.735 2304 N CB -1.069 37.351 38.487 -0.111 0.000 0.924 2304 N HN 0.399 nan 8.380 nan 0.000 0.540 2305 E N 0.037 120.197 120.200 -0.068 0.000 2.465 2305 E HA 0.165 4.515 4.350 0.000 0.000 0.260 2305 E C -0.442 176.159 176.600 0.001 0.000 0.980 2305 E CA 0.567 56.926 56.400 -0.069 0.000 0.927 2305 E CB 0.491 30.062 29.700 -0.215 0.000 0.934 2305 E HN 0.300 nan 8.360 nan 0.000 0.459 2306 T N 4.430 119.013 114.554 0.049 0.000 2.908 2306 T HA 0.710 5.060 4.350 0.000 0.000 0.290 2306 T C -1.168 173.597 174.700 0.107 0.000 1.034 2306 T CA -0.750 61.397 62.100 0.079 0.000 1.010 2306 T CB 0.694 69.614 68.868 0.087 0.000 1.068 2306 T HN 0.433 nan 8.240 nan 0.000 0.481 2307 L N -0.484 120.803 121.223 0.108 0.000 2.612 2307 L HA 0.677 5.017 4.340 0.000 0.000 0.256 2307 L C -1.179 175.738 176.870 0.078 0.000 0.949 2307 L CA -1.065 53.840 54.840 0.108 0.000 0.867 2307 L CB 0.922 43.074 42.059 0.155 0.000 1.417 2307 L HN 0.457 nan 8.230 nan 0.000 0.414 2308 D N 1.492 121.927 120.400 0.059 0.000 2.358 2308 D HA 0.168 4.808 4.640 0.000 0.000 0.258 2308 D C 1.227 177.545 176.300 0.029 0.000 1.223 2308 D CA 0.335 54.357 54.000 0.037 0.000 0.886 2308 D CB 0.932 41.748 40.800 0.027 0.000 1.120 2308 D HN 0.734 nan 8.370 nan 0.000 0.482 2309 N N 4.391 123.102 118.700 0.019 0.000 2.084 2309 N HA -0.276 4.464 4.740 0.000 0.000 0.190 2309 N C 1.416 176.920 175.510 -0.011 0.000 1.030 2309 N CA 1.014 54.066 53.050 0.003 0.000 0.849 2309 N CB -0.251 38.231 38.487 -0.008 0.000 1.012 2309 N HN 0.291 nan 8.380 nan 0.000 0.423 2310 K N 0.790 121.185 120.400 -0.008 0.000 2.089 2310 K HA -0.128 4.192 4.320 0.000 0.000 0.210 2310 K C 2.158 178.748 176.600 -0.016 0.000 1.048 2310 K CA 2.329 58.608 56.287 -0.014 0.000 0.926 2310 K CB -0.668 31.827 32.500 -0.007 0.000 0.714 2310 K HN 0.623 nan 8.250 nan 0.000 0.448 2311 T N -3.339 111.209 114.554 -0.010 0.000 3.031 2311 T HA 0.183 4.533 4.350 0.000 0.000 0.254 2311 T C 0.991 175.679 174.700 -0.021 0.000 1.060 2311 T CA -0.031 62.062 62.100 -0.012 0.000 1.135 2311 T CB -0.080 68.786 68.868 -0.003 0.000 0.896 2311 T HN -0.026 nan 8.240 nan 0.000 0.472 2312 S N 1.622 117.311 115.700 -0.018 0.000 2.600 2312 S HA 0.453 4.923 4.470 0.000 0.000 0.265 2312 S C -0.180 174.382 174.600 -0.063 0.000 1.325 2312 S CA -0.688 57.493 58.200 -0.030 0.000 1.002 2312 S CB 0.904 64.103 63.200 -0.002 0.000 0.921 2312 S HN 0.552 nan 8.310 nan 0.000 0.554 2313 Q N -0.045 119.702 119.800 -0.089 0.000 2.528 2313 Q HA 0.681 5.021 4.340 0.000 0.000 0.289 2313 Q C -1.100 174.778 176.000 -0.202 0.000 1.091 2313 Q CA -0.688 55.037 55.803 -0.129 0.000 0.797 2313 Q CB 1.922 30.599 28.738 -0.103 0.000 1.466 2313 Q HN 0.535 nan 8.270 nan 0.000 0.436 2314 I N 0.164 120.585 120.570 -0.248 0.000 2.934 2314 I HA 0.488 4.658 4.170 0.000 0.000 0.306 2314 I C -0.878 175.104 176.117 -0.226 0.000 1.110 2314 I CA -0.688 60.400 61.300 -0.353 0.000 1.019 2314 I CB 2.465 40.188 38.000 -0.462 0.000 1.227 2314 I HN 0.511 nan 8.210 nan 0.000 0.434 2315 E N 2.808 122.909 120.200 -0.164 0.000 2.352 2315 E HA 0.600 4.950 4.350 0.000 0.000 0.280 2315 E C -1.760 174.855 176.600 0.025 0.000 0.930 2315 E CA -0.669 55.708 56.400 -0.038 0.000 0.765 2315 E CB 3.453 33.248 29.700 0.158 0.000 1.219 2315 E HN 0.192 nan 8.360 nan 0.000 0.434 2316 V N 2.416 122.295 119.914 -0.058 0.000 2.709 2316 V HA 0.450 4.570 4.120 0.000 0.000 0.308 2316 V C -1.526 174.440 176.094 -0.213 0.000 1.062 2316 V CA -0.844 61.422 62.300 -0.057 0.000 0.901 2316 V CB 1.297 33.140 31.823 0.034 0.000 1.003 2316 V HN 0.562 nan 8.190 nan 0.000 0.425 2317 Y N 4.366 124.301 120.300 -0.610 0.000 2.338 2317 Y HA 0.760 5.310 4.550 -0.000 0.000 0.333 2317 Y C -0.111 175.565 175.900 -0.374 0.000 0.968 2317 Y CA -0.818 56.959 58.100 -0.538 0.000 1.123 2317 Y CB 1.609 39.577 38.460 -0.819 0.000 1.165 2317 Y HN 0.418 nan 8.280 nan 0.000 0.452 2318 L N 1.818 123.040 121.223 -0.002 0.000 2.235 2318 L HA 0.890 5.230 4.340 0.000 0.000 0.260 2318 L C -0.363 176.624 176.870 0.196 0.000 1.025 2318 L CA -1.205 53.722 54.840 0.146 0.000 0.836 2318 L CB 2.570 44.756 42.059 0.211 0.000 1.395 2318 L HN 0.631 nan 8.230 nan 0.000 0.443 2319 T N -4.273 110.448 114.554 0.278 0.000 3.143 2319 T HA 0.214 4.564 4.350 0.000 0.000 0.312 2319 T C 0.132 174.910 174.700 0.130 0.000 0.986 2319 T CA -0.550 61.648 62.100 0.163 0.000 1.024 2319 T CB 1.332 70.260 68.868 0.101 0.000 1.030 2319 T HN 0.507 nan 8.240 nan 0.000 0.448 2320 T N 1.534 116.106 114.554 0.029 0.000 3.113 2320 T HA 0.052 4.402 4.350 0.000 0.000 0.263 2320 T C 1.157 175.814 174.700 -0.072 0.000 1.143 2320 T CA 0.295 62.329 62.100 -0.110 0.000 1.090 2320 T CB -0.303 68.493 68.868 -0.121 0.000 0.922 2320 T HN 0.721 nan 8.240 nan 0.000 0.521 2321 K N 0.000 120.387 120.400 -0.022 0.000 2.780 2321 K HA 0.000 4.320 4.320 0.000 0.000 0.191 2321 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 2321 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 2321 K HN 0.000 nan 8.250 nan 0.000 0.543