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 1jp5_1_B DATA FIRST_RESID 1 DATA SEQUENCE DILMTQTPLY LPVSLGDQAS IScRSSQTIV HNNGNTYLEW YLQKPGQSPQ DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGI YYcFQGSHFP DATA SEQUENCE PTFGGGTKLE IKXXXXXXXX XXXXXXXEVQ LQQSGPELKK PGETVKIScK DATA SEQUENCE ATNYAFTDYS MHWVKQAPGG DLKYVGWINT ETDEPTFADD FKGRFAFSLD DATA SEQUENCE TSTSTAFLQI NNLKNEDTAT YFcVRDRHDY GEIFTYWGQG TTVTVSS 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.298 176.300 -0.004 0.000 2.045 1 D CA 0.000 54.000 54.000 0.001 0.000 0.868 1 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 2 I N 3.157 123.715 120.570 -0.019 0.000 2.494 2 I HA 0.162 4.333 4.170 0.001 0.000 0.289 2 I C 0.004 176.118 176.117 -0.005 0.000 1.106 2 I CA 0.042 61.332 61.300 -0.017 0.000 1.369 2 I CB 0.423 38.405 38.000 -0.030 0.000 1.410 2 I HN 0.140 nan 8.210 nan 0.000 0.523 3 L N 7.711 128.944 121.223 0.016 0.000 2.313 3 L HA 0.287 4.628 4.340 0.001 0.000 0.282 3 L C 0.006 176.902 176.870 0.043 0.000 1.092 3 L CA -0.197 54.666 54.840 0.037 0.000 0.831 3 L CB 0.491 42.576 42.059 0.044 0.000 1.159 3 L HN 0.491 nan 8.230 nan 0.000 0.442 4 M N 3.087 122.719 119.600 0.054 0.000 2.088 4 M HA 0.302 4.783 4.480 0.001 0.000 0.346 4 M C -0.345 176.009 176.300 0.090 0.000 1.111 4 M CA -0.248 55.087 55.300 0.058 0.000 1.017 4 M CB 0.938 33.559 32.600 0.035 0.000 1.568 4 M HN 0.407 nan 8.290 nan 0.000 0.445 5 T N 3.932 118.540 114.554 0.090 0.000 2.758 5 T HA 0.476 4.827 4.350 0.001 0.000 0.285 5 T C 0.129 174.900 174.700 0.119 0.000 0.981 5 T CA -0.656 61.504 62.100 0.101 0.000 0.965 5 T CB 1.369 70.289 68.868 0.085 0.000 0.927 5 T HN 0.482 nan 8.240 nan 0.000 0.448 6 Q N 1.732 121.611 119.800 0.131 0.000 2.235 6 Q HA 0.596 4.937 4.340 0.001 0.000 0.256 6 Q C -0.600 175.483 176.000 0.138 0.000 0.951 6 Q CA -0.784 55.116 55.803 0.162 0.000 0.890 6 Q CB 1.655 30.501 28.738 0.180 0.000 1.279 6 Q HN 0.536 nan 8.270 nan 0.000 0.444 7 T N 3.110 117.754 114.554 0.149 0.000 2.881 7 T HA 0.464 4.814 4.350 0.001 0.000 0.291 7 T C -2.497 172.261 174.700 0.096 0.000 0.990 7 T CA -1.166 60.999 62.100 0.109 0.000 0.976 7 T CB 1.732 70.656 68.868 0.093 0.000 0.970 7 T HN 0.421 nan 8.240 nan 0.000 0.438 8 P HA 0.480 nan 4.420 nan 0.000 0.314 8 P C 0.714 178.064 177.300 0.083 0.000 1.306 8 P CA -0.746 62.405 63.100 0.085 0.000 0.782 8 P CB 1.651 33.401 31.700 0.084 0.000 1.337 9 L N -1.178 120.114 121.223 0.115 0.000 2.044 9 L HA 0.054 4.395 4.340 0.001 0.000 0.205 9 L C 0.556 177.396 176.870 -0.050 0.000 1.075 9 L CA 1.764 56.653 54.840 0.081 0.000 0.747 9 L CB -0.431 41.766 42.059 0.230 0.000 0.903 9 L HN 0.278 nan 8.230 nan 0.000 0.435 10 Y N -1.488 118.832 120.300 0.033 0.000 2.485 10 Y HA 0.561 5.112 4.550 0.001 0.000 0.345 10 Y C -0.726 175.185 175.900 0.017 0.000 0.998 10 Y CA -1.194 56.922 58.100 0.027 0.000 1.059 10 Y CB 1.749 40.223 38.460 0.023 0.000 1.234 10 Y HN -0.262 nan 8.280 nan 0.000 0.461 11 L N 5.614 126.924 121.223 0.146 0.000 2.485 11 L HA 0.611 4.952 4.340 0.001 0.000 0.260 11 L C -3.104 173.805 176.870 0.065 0.000 0.998 11 L CA -2.342 52.540 54.840 0.071 0.000 0.883 11 L CB 1.358 43.419 42.059 0.003 0.000 1.196 11 L HN 0.280 nan 8.230 nan 0.000 0.443 12 P HA 0.517 nan 4.420 nan 0.000 0.293 12 P C -1.070 176.240 177.300 0.016 0.000 1.300 12 P CA -0.283 62.846 63.100 0.048 0.000 0.792 12 P CB 1.554 33.282 31.700 0.046 0.000 0.925 13 V N 0.275 120.194 119.914 0.009 0.000 3.167 13 V HA 0.775 4.896 4.120 0.001 0.000 0.310 13 V C -0.699 175.391 176.094 -0.006 0.000 1.207 13 V CA -0.948 61.345 62.300 -0.011 0.000 1.059 13 V CB 2.110 33.913 31.823 -0.032 0.000 1.079 13 V HN 0.307 nan 8.190 nan 0.000 0.446 14 S N 1.329 117.020 115.700 -0.015 0.000 2.482 14 S HA 0.681 5.151 4.470 0.001 0.000 0.303 14 S C -0.359 174.231 174.600 -0.018 0.000 1.091 14 S CA -0.663 57.530 58.200 -0.011 0.000 1.057 14 S CB 1.302 64.494 63.200 -0.013 0.000 1.031 14 S HN 0.781 nan 8.310 nan 0.000 0.485 15 L N 2.792 124.008 121.223 -0.012 0.000 2.706 15 L HA 0.132 4.473 4.340 0.001 0.000 0.282 15 L C 1.487 178.341 176.870 -0.026 0.000 1.219 15 L CA 1.051 55.881 54.840 -0.016 0.000 0.935 15 L CB -0.555 41.499 42.059 -0.007 0.000 1.204 15 L HN 1.180 nan 8.230 nan 0.000 0.491 16 G N 1.554 110.330 108.800 -0.040 0.000 2.278 16 G HA2 -0.194 3.767 3.960 0.001 0.000 0.210 16 G HA3 -0.194 3.767 3.960 0.001 0.000 0.210 16 G C 0.145 175.010 174.900 -0.059 0.000 1.000 16 G CA -0.285 44.787 45.100 -0.047 0.000 0.635 16 G HN 0.576 nan 8.290 nan 0.000 0.495 17 D N 0.913 121.278 120.400 -0.059 0.000 2.371 17 D HA 0.367 5.008 4.640 0.001 0.000 0.242 17 D C 0.458 176.701 176.300 -0.094 0.000 1.218 17 D CA 0.147 54.107 54.000 -0.066 0.000 0.945 17 D CB 0.493 41.260 40.800 -0.056 0.000 1.137 17 D HN 0.220 nan 8.370 nan 0.000 0.464 18 Q N -0.330 119.413 119.800 -0.095 0.000 2.259 18 Q HA 0.540 4.881 4.340 0.001 0.000 0.249 18 Q C -1.148 174.772 176.000 -0.133 0.000 0.914 18 Q CA -0.481 55.249 55.803 -0.121 0.000 0.904 18 Q CB 1.726 30.404 28.738 -0.100 0.000 1.213 18 Q HN 0.500 nan 8.270 nan 0.000 0.428 19 A N 1.907 124.618 122.820 -0.181 0.000 2.414 19 A HA 0.727 5.047 4.320 0.001 0.000 0.306 19 A C -1.095 176.355 177.584 -0.223 0.000 1.054 19 A CA -0.457 51.461 52.037 -0.198 0.000 0.724 19 A CB 1.702 20.551 19.000 -0.253 0.000 1.267 19 A HN 0.603 nan 8.150 nan 0.000 0.418 20 S N 0.854 116.442 115.700 -0.187 0.000 2.571 20 S HA 0.677 5.148 4.470 0.001 0.000 0.284 20 S C -0.960 173.545 174.600 -0.158 0.000 1.128 20 S CA -0.272 57.819 58.200 -0.182 0.000 0.970 20 S CB 0.979 64.109 63.200 -0.116 0.000 1.039 20 S HN 0.553 nan 8.310 nan 0.000 0.485 21 I N 1.989 122.438 120.570 -0.201 0.000 2.447 21 I HA 0.411 4.582 4.170 0.001 0.000 0.287 21 I C -0.066 176.103 176.117 0.086 0.000 1.023 21 I CA -0.353 60.902 61.300 -0.076 0.000 1.083 21 I CB 2.131 40.058 38.000 -0.122 0.000 1.245 21 I HN 0.420 nan 8.210 nan 0.000 0.434 22 S N 3.919 119.738 115.700 0.199 0.000 2.651 22 S HA 0.607 5.078 4.470 0.001 0.000 0.291 22 S C -0.977 173.856 174.600 0.389 0.000 1.141 22 S CA -0.492 57.882 58.200 0.290 0.000 1.027 22 S CB 1.843 65.135 63.200 0.154 0.000 1.043 22 S HN 0.750 nan 8.310 nan 0.000 0.530 23 c N 3.303 122.129 118.600 0.375 0.000 2.716 23 c HA 0.647 5.218 4.570 0.001 0.000 0.366 23 c C -0.772 173.456 174.090 0.230 0.000 1.073 23 c CA -0.665 55.818 56.329 0.256 0.000 1.260 23 c CB 0.488 43.066 42.510 0.115 0.000 1.755 23 c HN 1.022 nan 8.230 nan 0.000 0.475 24 R N 3.870 124.462 120.500 0.155 0.000 2.514 24 R HA 0.738 5.079 4.340 0.001 0.000 0.301 24 R C -0.355 176.017 176.300 0.119 0.000 0.962 24 R CA 0.043 56.219 56.100 0.127 0.000 0.882 24 R CB 1.684 32.029 30.300 0.075 0.000 1.143 24 R HN 0.918 nan 8.270 nan 0.000 0.452 25 S N 1.664 117.445 115.700 0.136 0.000 2.451 25 S HA 0.101 4.572 4.470 0.001 0.000 0.301 25 S C 0.927 175.568 174.600 0.067 0.000 1.116 25 S CA -0.533 57.727 58.200 0.099 0.000 1.093 25 S CB 1.831 65.107 63.200 0.125 0.000 1.017 25 S HN 0.732 nan 8.310 nan 0.000 0.482 26 S N 1.426 117.152 115.700 0.043 0.000 2.493 26 S HA -0.075 4.396 4.470 0.001 0.000 0.243 26 S C 0.429 175.040 174.600 0.019 0.000 0.991 26 S CA 0.792 59.009 58.200 0.028 0.000 0.957 26 S CB -0.456 62.757 63.200 0.020 0.000 0.756 26 S HN 0.752 nan 8.310 nan 0.000 0.521 27 Q N 0.512 120.327 119.800 0.025 0.000 2.511 27 Q HA 0.460 4.801 4.340 0.001 0.000 0.289 27 Q C -0.787 175.243 176.000 0.049 0.000 1.021 27 Q CA -0.325 55.485 55.803 0.012 0.000 0.785 27 Q CB 1.897 30.615 28.738 -0.034 0.000 1.472 27 Q HN 0.346 nan 8.270 nan 0.000 0.411 28 T N -1.037 113.544 114.554 0.045 0.000 2.932 28 T HA 0.359 4.710 4.350 0.001 0.000 0.312 28 T C 0.793 175.582 174.700 0.148 0.000 1.071 28 T CA -0.155 62.004 62.100 0.098 0.000 1.128 28 T CB -0.053 68.862 68.868 0.079 0.000 0.984 28 T HN 0.597 nan 8.240 nan 0.000 0.549 29 I N -0.818 119.862 120.570 0.183 0.000 3.064 29 I HA 0.475 4.646 4.170 0.001 0.000 0.340 29 I C -0.849 175.337 176.117 0.114 0.000 1.405 29 I CA -1.086 60.318 61.300 0.173 0.000 0.912 29 I CB 0.477 38.493 38.000 0.027 0.000 1.993 29 I HN 0.262 nan 8.210 nan 0.000 0.547 30 V N 2.999 123.022 119.914 0.183 0.000 2.304 30 V HA 0.228 4.349 4.120 0.001 0.000 0.269 30 V C 0.613 176.760 176.094 0.088 0.000 1.036 30 V CA -0.403 61.958 62.300 0.102 0.000 0.840 30 V CB 0.328 32.209 31.823 0.096 0.000 1.036 30 V HN 0.498 nan 8.190 nan 0.000 0.466 31 H N 5.128 124.140 119.070 -0.097 0.000 2.998 31 H HA 0.024 4.581 4.556 0.001 0.000 0.353 31 H C 1.111 176.440 175.328 0.001 0.000 1.099 31 H CA 0.510 56.474 56.048 -0.141 0.000 1.393 31 H CB 0.879 30.687 29.762 0.077 0.000 1.343 31 H HN 0.613 nan 8.280 nan 0.000 0.609 32 N N 2.692 121.255 118.700 -0.228 0.000 2.430 32 N HA -0.197 4.544 4.740 0.001 0.000 0.186 32 N C 0.925 176.518 175.510 0.138 0.000 1.032 32 N CA 1.210 54.247 53.050 -0.022 0.000 0.893 32 N CB -0.174 38.250 38.487 -0.105 0.000 0.957 32 N HN 0.612 nan 8.380 nan 0.000 0.442 33 N N -0.262 118.663 118.700 0.375 0.000 2.449 33 N HA 0.072 4.813 4.740 0.001 0.000 0.191 33 N C 1.073 176.649 175.510 0.111 0.000 1.161 33 N CA 0.721 53.908 53.050 0.228 0.000 0.863 33 N CB 0.002 38.620 38.487 0.217 0.000 0.980 33 N HN 0.141 nan 8.380 nan 0.000 0.458 34 G N -0.893 107.964 108.800 0.095 0.000 2.176 34 G HA2 -0.295 3.666 3.960 0.001 0.000 0.253 34 G HA3 -0.295 3.666 3.960 0.001 0.000 0.253 34 G C -0.567 174.312 174.900 -0.036 0.000 0.979 34 G CA -0.046 45.071 45.100 0.028 0.000 0.641 34 G HN 0.556 nan 8.290 nan 0.000 0.530 35 N N 0.482 119.127 118.700 -0.090 0.000 2.430 35 N HA 0.504 5.245 4.740 0.001 0.000 0.292 35 N C -0.753 174.520 175.510 -0.396 0.000 1.051 35 N CA -0.263 52.590 53.050 -0.329 0.000 0.917 35 N CB 1.038 39.152 38.487 -0.621 0.000 1.164 35 N HN 0.054 nan 8.380 nan 0.000 0.484 36 T N 2.488 116.825 114.554 -0.362 0.000 2.781 36 T HA 0.169 4.520 4.350 0.001 0.000 0.305 36 T C -0.314 174.152 174.700 -0.390 0.000 1.001 36 T CA -0.234 61.709 62.100 -0.261 0.000 0.950 36 T CB -0.152 68.644 68.868 -0.119 0.000 0.955 36 T HN 0.343 nan 8.240 nan 0.000 0.471 37 Y N 3.203 123.389 120.300 -0.190 0.000 2.830 37 Y HA 0.351 4.902 4.550 0.001 0.000 0.371 37 Y C 0.351 176.064 175.900 -0.312 0.000 1.246 37 Y CA -0.830 57.141 58.100 -0.215 0.000 1.890 37 Y CB -0.300 38.010 38.460 -0.250 0.000 1.995 37 Y HN 0.492 nan 8.280 nan 0.000 0.430 38 L N 1.930 122.989 121.223 -0.274 0.000 2.334 38 L HA 0.444 4.785 4.340 0.001 0.000 0.277 38 L C -0.454 176.284 176.870 -0.220 0.000 1.075 38 L CA 0.008 54.590 54.840 -0.430 0.000 0.804 38 L CB 0.822 42.395 42.059 -0.810 0.000 1.174 38 L HN 0.341 nan 8.230 nan 0.000 0.438 39 E N 3.237 123.303 120.200 -0.223 0.000 2.366 39 E HA 0.293 4.644 4.350 0.001 0.000 0.278 39 E C -1.994 174.396 176.600 -0.350 0.000 0.923 39 E CA -0.554 55.750 56.400 -0.160 0.000 0.761 39 E CB 1.546 31.209 29.700 -0.062 0.000 1.231 39 E HN 0.479 nan 8.360 nan 0.000 0.443 40 W N 1.405 122.552 121.300 -0.254 0.000 2.532 40 W HA 0.432 5.093 4.660 0.001 0.000 0.321 40 W C -0.948 175.374 176.519 -0.329 0.000 1.037 40 W CA -0.438 56.828 57.345 -0.132 0.000 1.220 40 W CB 1.008 30.486 29.460 0.030 0.000 1.361 40 W HN 0.421 nan 8.180 nan 0.000 0.468 41 Y N 3.338 123.837 120.300 0.331 0.000 2.429 41 Y HA 0.603 5.153 4.550 0.001 0.000 0.342 41 Y C -0.361 175.535 175.900 -0.007 0.000 1.004 41 Y CA -1.382 56.775 58.100 0.095 0.000 1.075 41 Y CB 1.609 40.087 38.460 0.030 0.000 1.214 41 Y HN 0.180 nan 8.280 nan 0.000 0.455 42 L N 3.556 124.738 121.223 -0.069 0.000 2.333 42 L HA 0.545 4.886 4.340 0.001 0.000 0.280 42 L C -0.971 175.740 176.870 -0.266 0.000 1.004 42 L CA -0.537 54.056 54.840 -0.413 0.000 0.820 42 L CB 1.645 43.374 42.059 -0.550 0.000 1.247 42 L HN 0.743 nan 8.230 nan 0.000 0.416 43 Q N 4.122 123.782 119.800 -0.233 0.000 2.340 43 Q HA 0.496 4.837 4.340 0.001 0.000 0.268 43 Q C -1.323 174.593 176.000 -0.139 0.000 1.031 43 Q CA -0.745 54.952 55.803 -0.178 0.000 0.804 43 Q CB 1.589 30.277 28.738 -0.084 0.000 1.286 43 Q HN 0.694 nan 8.270 nan 0.000 0.448 44 K N 3.910 124.241 120.400 -0.115 0.000 2.123 44 K HA 0.460 4.780 4.320 0.001 0.000 0.259 44 K C -2.526 174.053 176.600 -0.036 0.000 0.960 44 K CA -2.105 54.142 56.287 -0.066 0.000 0.872 44 K CB 1.353 33.822 32.500 -0.052 0.000 1.079 44 K HN 0.454 nan 8.250 nan 0.000 0.440 45 P HA -0.159 nan 4.420 nan 0.000 0.257 45 P C 0.596 177.903 177.300 0.012 0.000 1.162 45 P CA 1.394 64.498 63.100 0.006 0.000 0.762 45 P CB 0.214 31.922 31.700 0.013 0.000 0.753 46 G N 2.146 110.960 108.800 0.024 0.000 2.284 46 G HA2 -0.261 3.700 3.960 0.001 0.000 0.247 46 G HA3 -0.261 3.700 3.960 0.001 0.000 0.247 46 G C 0.260 175.189 174.900 0.047 0.000 1.012 46 G CA -0.073 45.048 45.100 0.034 0.000 0.618 46 G HN 0.570 nan 8.290 nan 0.000 0.521 47 Q N 0.403 120.216 119.800 0.022 0.000 2.199 47 Q HA 0.647 4.987 4.340 0.001 0.000 0.205 47 Q C 0.603 176.592 176.000 -0.018 0.000 1.001 47 Q CA -0.042 55.768 55.803 0.011 0.000 1.019 47 Q CB 1.175 29.890 28.738 -0.039 0.000 1.132 47 Q HN 0.609 nan 8.270 nan 0.000 0.530 48 S N -0.573 115.060 115.700 -0.110 0.000 2.722 48 S HA 0.568 5.039 4.470 0.001 0.000 0.292 48 S C -2.545 171.630 174.600 -0.708 0.000 1.135 48 S CA -1.507 56.415 58.200 -0.463 0.000 1.003 48 S CB 0.970 63.946 63.200 -0.374 0.000 1.067 48 S HN 0.227 nan 8.310 nan 0.000 0.546 49 P HA 0.207 nan 4.420 nan 0.000 0.269 49 P C -1.082 175.708 177.300 -0.851 0.000 1.217 49 P CA -0.157 62.283 63.100 -1.101 0.000 0.783 49 P CB 0.179 30.845 31.700 -1.724 0.000 0.898 50 Q N 0.972 120.542 119.800 -0.383 0.000 2.309 50 Q HA 0.382 4.723 4.340 0.001 0.000 0.270 50 Q C -0.886 175.111 176.000 -0.004 0.000 1.023 50 Q CA -0.808 54.880 55.803 -0.192 0.000 0.758 50 Q CB 1.636 30.285 28.738 -0.147 0.000 1.247 50 Q HN 0.359 nan 8.270 nan 0.000 0.455 51 L N 4.875 126.087 121.223 -0.018 0.000 2.477 51 L HA 0.065 4.405 4.340 0.001 0.000 0.272 51 L C -0.285 176.450 176.870 -0.226 0.000 1.157 51 L CA 0.866 55.569 54.840 -0.228 0.000 0.889 51 L CB 0.317 42.089 42.059 -0.479 0.000 1.158 51 L HN 0.922 nan 8.230 nan 0.000 0.473 52 L N 5.646 126.753 121.223 -0.194 0.000 2.453 52 L HA 0.257 4.598 4.340 0.001 0.000 0.190 52 L C 0.226 177.105 176.870 0.015 0.000 1.093 52 L CA 0.114 54.893 54.840 -0.103 0.000 0.834 52 L CB 0.361 42.285 42.059 -0.226 0.000 1.090 52 L HN 0.468 nan 8.230 nan 0.000 0.489 53 I N -0.012 120.579 120.570 0.035 0.000 2.509 53 I HA 0.313 4.484 4.170 0.001 0.000 0.293 53 I C -0.937 175.229 176.117 0.083 0.000 1.020 53 I CA -0.619 60.730 61.300 0.081 0.000 1.088 53 I CB 1.570 39.675 38.000 0.175 0.000 1.267 53 I HN 0.054 nan 8.210 nan 0.000 0.430 54 Y N 3.071 123.376 120.300 0.009 0.000 2.581 54 Y HA 0.528 5.078 4.550 0.001 0.000 0.345 54 Y C 0.100 175.991 175.900 -0.015 0.000 1.036 54 Y CA -1.555 56.527 58.100 -0.029 0.000 1.042 54 Y CB 1.252 39.687 38.460 -0.041 0.000 1.289 54 Y HN 0.510 nan 8.280 nan 0.000 0.471 55 K N 2.369 122.791 120.400 0.036 0.000 3.148 55 K HA -0.231 4.090 4.320 0.001 0.000 0.267 55 K C 0.533 177.036 176.600 -0.163 0.000 0.996 55 K CA 0.970 57.188 56.287 -0.115 0.000 0.737 55 K CB -1.747 30.711 32.500 -0.071 0.000 1.308 55 K HN 1.037 nan 8.250 nan 0.000 0.470 56 V N -2.992 116.849 119.914 -0.123 0.000 0.588 56 V HA -0.467 3.654 4.120 0.001 0.000 0.092 56 V C 1.306 177.419 176.094 0.030 0.000 1.830 56 V CA 2.718 65.002 62.300 -0.027 0.000 3.401 56 V CB -1.500 30.340 31.823 0.028 0.000 0.689 56 V HN 0.778 nan 8.190 nan 0.000 0.712 57 S N -0.179 115.491 115.700 -0.051 0.000 2.602 57 S HA 0.301 4.772 4.470 0.001 0.000 0.240 57 S C 0.165 174.676 174.600 -0.149 0.000 0.992 57 S CA -0.119 58.048 58.200 -0.055 0.000 0.971 57 S CB -0.108 63.079 63.200 -0.021 0.000 0.855 57 S HN 0.719 nan 8.310 nan 0.000 0.481 58 N N 2.717 121.214 118.700 -0.339 0.000 2.422 58 N HA 0.274 5.015 4.740 0.001 0.000 0.266 58 N C -0.609 174.668 175.510 -0.387 0.000 1.007 58 N CA -0.297 52.442 53.050 -0.518 0.000 0.941 58 N CB 1.121 38.925 38.487 -1.138 0.000 1.115 58 N HN 0.315 nan 8.380 nan 0.000 0.492 59 R N 1.408 121.841 120.500 -0.112 0.000 2.389 59 R HA 0.166 4.507 4.340 0.001 0.000 0.295 59 R C 0.025 176.462 176.300 0.229 0.000 1.075 59 R CA -0.311 55.817 56.100 0.047 0.000 1.005 59 R CB 0.567 30.895 30.300 0.047 0.000 0.987 59 R HN 0.406 nan 8.270 nan 0.000 0.452 60 F N 1.812 121.833 119.950 0.119 0.000 2.410 60 F HA 0.050 4.578 4.527 0.001 0.000 0.334 60 F C 0.420 176.250 175.800 0.050 0.000 1.134 60 F CA -0.659 57.433 58.000 0.154 0.000 1.227 60 F CB 0.832 39.868 39.000 0.059 0.000 1.194 60 F HN 0.562 nan 8.300 nan 0.000 0.571 61 S N 2.710 117.946 115.700 -0.774 0.000 2.593 61 S HA 0.346 4.817 4.470 0.001 0.000 0.300 61 S C 1.041 175.386 174.600 -0.426 0.000 1.267 61 S CA 0.034 57.876 58.200 -0.597 0.000 1.065 61 S CB 0.028 62.779 63.200 -0.747 0.000 0.807 61 S HN 1.870 nan 8.310 nan 0.000 0.499 62 G N 1.352 110.035 108.800 -0.194 0.000 2.268 62 G HA2 -0.273 3.688 3.960 0.001 0.000 0.240 62 G HA3 -0.273 3.688 3.960 0.001 0.000 0.240 62 G C 0.100 174.979 174.900 -0.035 0.000 1.010 62 G CA -0.139 44.901 45.100 -0.100 0.000 0.618 62 G HN 1.275 nan 8.290 nan 0.000 0.516 63 V N 4.478 124.374 119.914 -0.028 0.000 2.479 63 V HA 0.385 4.506 4.120 0.001 0.000 0.281 63 V C -0.745 175.389 176.094 0.067 0.000 1.031 63 V CA -0.788 61.509 62.300 -0.005 0.000 1.038 63 V CB 0.908 32.709 31.823 -0.036 0.000 0.981 63 V HN 0.372 nan 8.190 nan 0.000 0.478 64 P HA 0.098 nan 4.420 nan 0.000 0.272 64 P C 0.315 177.735 177.300 0.200 0.000 1.230 64 P CA -0.280 62.919 63.100 0.165 0.000 0.788 64 P CB 0.720 32.532 31.700 0.186 0.000 0.949 65 D N 1.923 122.387 120.400 0.108 0.000 2.392 65 D HA -0.128 4.512 4.640 0.001 0.000 0.228 65 D C 1.050 177.381 176.300 0.051 0.000 1.003 65 D CA 0.444 54.490 54.000 0.078 0.000 0.917 65 D CB -0.139 40.681 40.800 0.033 0.000 0.890 65 D HN 0.379 nan 8.370 nan 0.000 0.532 66 R N -0.464 120.058 120.500 0.038 0.000 2.237 66 R HA 0.042 4.383 4.340 0.001 0.000 0.219 66 R C 0.147 176.313 176.300 -0.222 0.000 1.080 66 R CA 0.417 56.444 56.100 -0.121 0.000 0.995 66 R CB -0.109 30.065 30.300 -0.211 0.000 0.875 66 R HN 0.178 nan 8.270 nan 0.000 0.462 67 F N 0.480 120.404 119.950 -0.044 0.000 2.421 67 F HA 0.239 4.767 4.527 0.001 0.000 0.337 67 F C 0.396 176.151 175.800 -0.076 0.000 1.105 67 F CA -0.573 57.386 58.000 -0.067 0.000 1.049 67 F CB 1.829 40.813 39.000 -0.027 0.000 1.139 67 F HN -0.174 nan 8.300 nan 0.000 0.479 68 S N 1.304 117.041 115.700 0.063 0.000 2.543 68 S HA 0.787 5.258 4.470 0.001 0.000 0.271 68 S C -0.860 173.711 174.600 -0.049 0.000 1.148 68 S CA -0.876 57.326 58.200 0.004 0.000 0.914 68 S CB 1.389 64.577 63.200 -0.020 0.000 1.096 68 S HN 0.962 nan 8.310 nan 0.000 0.471 69 G N 1.235 110.024 108.800 -0.018 0.000 2.415 69 G HA2 0.681 4.642 3.960 0.001 0.000 0.327 69 G HA3 0.681 4.642 3.960 0.001 0.000 0.327 69 G C -0.399 174.545 174.900 0.073 0.000 1.182 69 G CA -0.497 44.615 45.100 0.020 0.000 0.924 69 G HN 1.435 nan 8.290 nan 0.000 0.470 70 S N 0.146 115.923 115.700 0.128 0.000 2.697 70 S HA 0.985 5.456 4.470 0.001 0.000 0.289 70 S C -0.044 174.700 174.600 0.240 0.000 1.149 70 S CA -0.276 58.002 58.200 0.131 0.000 0.850 70 S CB 1.985 65.216 63.200 0.052 0.000 1.151 70 S HN 2.372 nan 8.310 nan 0.000 0.491 71 G N -0.254 108.636 108.800 0.150 0.000 2.347 71 G HA2 0.491 4.452 3.960 0.001 0.000 0.477 71 G HA3 0.491 4.452 3.960 0.001 0.000 0.477 71 G C -0.810 174.075 174.900 -0.024 0.000 1.349 71 G CA 0.001 45.106 45.100 0.009 0.000 1.000 71 G HN 2.345 nan 8.290 nan 0.000 0.605 72 S N -1.301 114.162 115.700 -0.394 0.000 2.608 72 S HA 0.846 5.317 4.470 0.001 0.000 0.285 72 S C 0.889 175.311 174.600 -0.297 0.000 1.108 72 S CA 0.746 58.853 58.200 -0.154 0.000 0.858 72 S CB 1.161 64.341 63.200 -0.034 0.000 1.077 72 S HN 3.155 nan 8.310 nan 0.000 0.450 73 G N 2.077 110.830 108.800 -0.078 0.000 3.031 73 G HA2 -0.295 3.666 3.960 0.001 0.000 0.289 73 G HA3 -0.295 3.666 3.960 0.001 0.000 0.289 73 G C 0.862 175.728 174.900 -0.057 0.000 1.393 73 G CA 1.404 46.467 45.100 -0.062 0.000 1.010 73 G HN 2.338 nan 8.290 nan 0.000 0.579 74 T N -2.525 111.919 114.554 -0.183 0.000 2.969 74 T HA 0.433 4.784 4.350 0.001 0.000 0.258 74 T C -0.033 174.539 174.700 -0.213 0.000 0.962 74 T CA 1.050 63.103 62.100 -0.077 0.000 0.903 74 T CB 0.821 69.683 68.868 -0.011 0.000 1.177 74 T HN 0.418 nan 8.240 nan 0.000 0.511 75 D N 1.131 121.246 120.400 -0.476 0.000 2.256 75 D HA 0.644 5.285 4.640 0.001 0.000 0.240 75 D C -1.260 174.620 176.300 -0.701 0.000 1.062 75 D CA -0.353 53.425 54.000 -0.371 0.000 0.832 75 D CB 1.080 41.770 40.800 -0.182 0.000 1.135 75 D HN 0.217 nan 8.370 nan 0.000 0.484 76 F N 0.264 120.295 119.950 0.135 0.000 2.563 76 F HA 0.518 5.045 4.527 0.001 0.000 0.316 76 F C 0.388 176.388 175.800 0.334 0.000 1.076 76 F CA -0.622 57.509 58.000 0.219 0.000 0.921 76 F CB 2.304 41.441 39.000 0.228 0.000 1.209 76 F HN -0.065 nan 8.300 nan 0.000 0.462 77 T N 4.125 118.942 114.554 0.438 0.000 2.921 77 T HA 0.401 4.752 4.350 0.001 0.000 0.297 77 T C -1.587 173.067 174.700 -0.077 0.000 1.013 77 T CA -0.545 61.677 62.100 0.203 0.000 0.990 77 T CB 1.715 70.619 68.868 0.061 0.000 1.023 77 T HN 0.432 nan 8.240 nan 0.000 0.447 78 L N 3.695 124.588 121.223 -0.550 0.000 2.272 78 L HA 0.662 5.003 4.340 0.001 0.000 0.289 78 L C -0.985 175.591 176.870 -0.490 0.000 1.032 78 L CA -0.586 53.719 54.840 -0.891 0.000 0.810 78 L CB 0.730 41.620 42.059 -1.948 0.000 1.205 78 L HN 0.611 nan 8.230 nan 0.000 0.422 79 K N 5.947 126.156 120.400 -0.319 0.000 2.270 79 K HA 0.629 4.950 4.320 0.001 0.000 0.255 79 K C -0.839 175.587 176.600 -0.289 0.000 0.936 79 K CA -0.200 55.931 56.287 -0.260 0.000 0.809 79 K CB 2.534 34.930 32.500 -0.174 0.000 1.131 79 K HN 0.519 nan 8.250 nan 0.000 0.427 80 I N 2.716 123.075 120.570 -0.352 0.000 2.420 80 I HA 0.063 4.234 4.170 0.001 0.000 0.282 80 I C 1.020 176.947 176.117 -0.317 0.000 1.019 80 I CA -0.352 60.661 61.300 -0.479 0.000 1.130 80 I CB 1.726 39.377 38.000 -0.582 0.000 1.262 80 I HN 0.822 nan 8.210 nan 0.000 0.454 81 S N 5.815 121.359 115.700 -0.261 0.000 2.359 81 S HA -0.063 4.408 4.470 0.001 0.000 0.224 81 S C 0.952 175.456 174.600 -0.160 0.000 1.035 81 S CA 0.840 58.936 58.200 -0.173 0.000 1.018 81 S CB -0.058 63.062 63.200 -0.132 0.000 0.876 81 S HN 0.646 nan 8.310 nan 0.000 0.448 82 R N 0.684 121.075 120.500 -0.181 0.000 2.507 82 R HA 0.525 4.866 4.340 0.001 0.000 0.298 82 R C -1.692 174.509 176.300 -0.165 0.000 1.087 82 R CA -0.436 55.580 56.100 -0.141 0.000 0.917 82 R CB 2.139 32.381 30.300 -0.097 0.000 1.173 82 R HN 0.079 nan 8.270 nan 0.000 0.472 83 V N 3.155 122.979 119.914 -0.150 0.000 2.585 83 V HA 0.025 4.146 4.120 0.001 0.000 0.296 83 V C 0.525 176.578 176.094 -0.067 0.000 1.035 83 V CA 0.479 62.701 62.300 -0.130 0.000 1.084 83 V CB 0.635 32.397 31.823 -0.101 0.000 0.953 83 V HN 0.690 nan 8.190 nan 0.000 0.483 84 E N 2.560 122.738 120.200 -0.038 0.000 2.277 84 E HA 0.562 4.913 4.350 0.001 0.000 0.266 84 E C 0.952 177.573 176.600 0.034 0.000 0.901 84 E CA -0.348 56.053 56.400 0.001 0.000 0.782 84 E CB 1.985 31.692 29.700 0.012 0.000 1.228 84 E HN 0.627 nan 8.360 nan 0.000 0.424 85 A N 2.324 125.163 122.820 0.032 0.000 1.971 85 A HA -0.272 4.048 4.320 0.001 0.000 0.222 85 A C 1.771 179.390 177.584 0.058 0.000 1.182 85 A CA 2.190 54.251 52.037 0.040 0.000 0.649 85 A CB -0.581 18.437 19.000 0.030 0.000 0.818 85 A HN 0.723 nan 8.150 nan 0.000 0.458 86 E N -0.061 120.180 120.200 0.068 0.000 2.482 86 E HA -0.131 4.220 4.350 0.001 0.000 0.196 86 E C 0.099 176.773 176.600 0.124 0.000 1.047 86 E CA 1.057 57.505 56.400 0.079 0.000 0.869 86 E CB -0.428 29.317 29.700 0.076 0.000 0.836 86 E HN 0.607 nan 8.360 nan 0.000 0.520 87 D N 1.060 121.559 120.400 0.164 0.000 2.349 87 D HA 0.097 4.738 4.640 0.001 0.000 0.215 87 D C 0.668 177.131 176.300 0.271 0.000 1.016 87 D CA 0.056 54.231 54.000 0.292 0.000 0.870 87 D CB 0.314 41.274 40.800 0.266 0.000 0.917 87 D HN 0.230 nan 8.370 nan 0.000 0.524 88 L N 0.893 122.208 121.223 0.153 0.000 2.462 88 L HA 0.385 4.726 4.340 0.001 0.000 0.272 88 L C 1.226 178.140 176.870 0.073 0.000 1.166 88 L CA 0.202 55.118 54.840 0.127 0.000 0.880 88 L CB 0.592 42.698 42.059 0.078 0.000 1.142 88 L HN 0.056 nan 8.230 nan 0.000 0.473 89 G N 3.897 112.742 108.800 0.074 0.000 2.367 89 G HA2 0.221 4.182 3.960 0.001 0.000 0.272 89 G HA3 0.221 4.182 3.960 0.001 0.000 0.272 89 G C -1.471 173.398 174.900 -0.052 0.000 1.271 89 G CA -0.878 44.202 45.100 -0.034 0.000 0.893 89 G HN 0.355 nan 8.290 nan 0.000 0.485 90 I N 0.952 121.419 120.570 -0.172 0.000 2.339 90 I HA 0.403 4.574 4.170 0.001 0.000 0.290 90 I C -0.969 174.923 176.117 -0.375 0.000 0.994 90 I CA -0.656 60.498 61.300 -0.245 0.000 1.191 90 I CB 1.452 39.249 38.000 -0.337 0.000 1.343 90 I HN 0.347 nan 8.210 nan 0.000 0.458 91 Y N 5.757 125.937 120.300 -0.199 0.000 2.313 91 Y HA 0.397 4.948 4.550 0.001 0.000 0.332 91 Y C -0.595 175.269 175.900 -0.059 0.000 1.071 91 Y CA -0.219 57.886 58.100 0.009 0.000 1.169 91 Y CB 0.759 39.315 38.460 0.160 0.000 1.192 91 Y HN 0.327 nan 8.280 nan 0.000 0.487 92 Y N 2.026 122.562 120.300 0.393 0.000 2.376 92 Y HA 0.490 5.040 4.550 0.001 0.000 0.340 92 Y C 0.125 176.219 175.900 0.325 0.000 0.965 92 Y CA -1.458 56.851 58.100 0.349 0.000 1.078 92 Y CB 1.210 39.849 38.460 0.297 0.000 1.193 92 Y HN 0.734 nan 8.280 nan 0.000 0.452 93 c N 2.226 120.921 118.600 0.157 0.000 2.351 93 c HA 0.899 5.470 4.570 0.001 0.000 0.359 93 c C -0.650 173.479 174.090 0.065 0.000 1.193 93 c CA -1.250 54.816 56.329 -0.439 0.000 2.270 93 c CB 0.456 42.276 42.510 -1.151 0.000 2.369 93 c HN 0.864 nan 8.230 nan 0.000 0.553 94 F N 1.759 121.524 119.950 -0.309 0.000 2.688 94 F HA 0.581 5.109 4.527 0.002 0.000 0.308 94 F C -1.432 174.159 175.800 -0.350 0.000 1.117 94 F CA -0.536 57.287 58.000 -0.294 0.000 0.976 94 F CB 1.450 40.289 39.000 -0.268 0.000 1.291 94 F HN 0.840 nan 8.300 nan 0.000 0.439 95 Q N 3.296 122.399 119.800 -1.161 0.000 2.333 95 Q HA 0.678 5.019 4.340 0.001 0.000 0.267 95 Q C -0.593 174.550 176.000 -1.428 0.000 1.012 95 Q CA -0.524 54.683 55.803 -0.993 0.000 0.824 95 Q CB 1.868 30.301 28.738 -0.508 0.000 1.290 95 Q HN 0.923 nan 8.270 nan 0.000 0.449 96 G N 1.208 109.412 108.800 -0.994 0.000 3.651 96 G HA2 0.106 4.066 3.960 0.001 0.000 0.279 96 G HA3 0.106 4.066 3.960 0.001 0.000 0.279 96 G C 0.359 174.957 174.900 -0.503 0.000 1.024 96 G CA -0.146 44.456 45.100 -0.830 0.000 0.813 96 G HN 0.580 nan 8.290 nan 0.000 0.518 97 S N 0.112 115.630 115.700 -0.302 0.000 2.436 97 S HA 0.078 4.549 4.470 0.001 0.000 0.228 97 S C 0.320 174.594 174.600 -0.543 0.000 1.014 97 S CA 0.540 58.621 58.200 -0.198 0.000 0.950 97 S CB -0.021 63.082 63.200 -0.161 0.000 0.784 97 S HN 0.609 nan 8.310 nan 0.000 0.504 98 H N -1.499 117.521 119.070 -0.084 0.000 2.856 98 H HA 0.362 4.919 4.556 0.001 0.000 0.355 98 H C -1.094 174.195 175.328 -0.066 0.000 1.079 98 H CA -0.845 55.176 56.048 -0.045 0.000 1.240 98 H CB 0.900 30.635 29.762 -0.045 0.000 1.701 98 H HN 0.124 nan 8.280 nan 0.000 0.527 99 F N 5.675 125.649 119.950 0.039 0.000 2.529 99 F HA 0.226 4.754 4.527 0.001 0.000 0.365 99 F C -1.859 173.988 175.800 0.079 0.000 1.102 99 F CA -1.388 56.634 58.000 0.036 0.000 1.271 99 F CB 0.669 39.736 39.000 0.112 0.000 1.120 99 F HN 0.363 nan 8.300 nan 0.000 0.579 100 P HA 0.287 nan 4.420 nan 0.000 0.286 100 P C -2.930 174.024 177.300 -0.576 0.000 1.261 100 P CA -1.803 60.501 63.100 -1.328 0.000 0.821 100 P CB 0.959 32.065 31.700 -0.991 0.000 1.013 101 P HA 0.048 nan 4.420 nan 0.000 0.269 101 P C -0.291 176.833 177.300 -0.293 0.000 1.209 101 P CA 0.476 63.261 63.100 -0.525 0.000 0.776 101 P CB 0.331 31.717 31.700 -0.523 0.000 0.876 102 T N -0.633 113.669 114.554 -0.420 0.000 2.906 102 T HA 0.688 5.038 4.350 0.001 0.000 0.295 102 T C -0.667 173.952 174.700 -0.135 0.000 1.061 102 T CA -0.619 61.405 62.100 -0.127 0.000 1.000 102 T CB 0.861 69.691 68.868 -0.062 0.000 1.103 102 T HN 0.098 nan 8.240 nan 0.000 0.486 103 F N 0.376 120.466 119.950 0.233 0.000 2.507 103 F HA 0.699 5.227 4.527 0.002 0.000 0.327 103 F C 1.276 177.188 175.800 0.186 0.000 1.068 103 F CA -0.543 57.616 58.000 0.265 0.000 0.965 103 F CB 1.594 40.716 39.000 0.203 0.000 1.192 103 F HN 1.007 nan 8.300 nan 0.000 0.476 104 G N 0.108 109.156 108.800 0.413 0.000 2.616 104 G HA2 0.373 4.334 3.960 0.001 0.000 0.268 104 G HA3 0.373 4.334 3.960 0.001 0.000 0.268 104 G C 0.970 176.092 174.900 0.370 0.000 1.213 104 G CA -0.252 45.023 45.100 0.291 0.000 0.926 104 G HN 0.919 nan 8.290 nan 0.000 0.523 105 G N -1.412 107.544 108.800 0.260 0.000 2.534 105 G HA2 0.457 4.418 3.960 0.001 0.000 0.217 105 G HA3 0.457 4.418 3.960 0.001 0.000 0.217 105 G C 0.988 176.024 174.900 0.227 0.000 1.128 105 G CA 0.977 46.223 45.100 0.243 0.000 0.784 105 G HN 1.997 nan 8.290 nan 0.000 0.542 106 G N -1.869 107.013 108.800 0.137 0.000 2.712 106 G HA2 0.157 4.118 3.960 0.001 0.000 0.686 106 G HA3 0.157 4.118 3.960 0.001 0.000 0.686 106 G C -0.598 174.218 174.900 -0.139 0.000 1.181 106 G CA -0.362 44.591 45.100 -0.245 0.000 0.762 106 G HN 0.605 nan 8.290 nan 0.000 0.641 107 T N 1.645 116.125 114.554 -0.123 0.000 2.840 107 T HA 0.494 4.845 4.350 0.001 0.000 0.287 107 T C 0.290 174.947 174.700 -0.072 0.000 0.991 107 T CA -0.592 61.477 62.100 -0.051 0.000 0.964 107 T CB 1.546 70.457 68.868 0.070 0.000 0.954 107 T HN 0.735 nan 8.240 nan 0.000 0.438 108 K N 4.192 124.468 120.400 -0.206 0.000 2.219 108 K HA 0.322 4.643 4.320 0.001 0.000 0.280 108 K C -0.324 176.268 176.600 -0.014 0.000 1.104 108 K CA -0.695 55.496 56.287 -0.160 0.000 0.925 108 K CB 0.070 32.351 32.500 -0.364 0.000 1.261 108 K HN 0.356 nan 8.250 nan 0.000 0.445 109 L N 5.504 126.794 121.223 0.112 0.000 2.361 109 L HA 0.140 4.481 4.340 0.001 0.000 0.278 109 L C -0.385 176.546 176.870 0.101 0.000 1.113 109 L CA 0.826 55.730 54.840 0.106 0.000 0.849 109 L CB 0.252 42.417 42.059 0.176 0.000 1.155 109 L HN 0.784 nan 8.230 nan 0.000 0.452 110 E N 4.146 124.395 120.200 0.081 0.000 2.446 110 E HA 0.544 4.895 4.350 0.001 0.000 0.276 110 E C -1.117 175.519 176.600 0.059 0.000 0.969 110 E CA -1.072 55.377 56.400 0.081 0.000 0.800 110 E CB 1.331 31.096 29.700 0.109 0.000 1.341 110 E HN 0.358 nan 8.360 nan 0.000 0.460 111 I N -0.843 119.757 120.570 0.050 0.000 2.612 111 I HA 0.375 4.545 4.170 0.001 0.000 0.295 111 I C 0.383 176.520 176.117 0.032 0.000 1.011 111 I CA -0.789 60.531 61.300 0.034 0.000 1.326 111 I CB 0.292 38.309 38.000 0.028 0.000 1.427 111 I HN 0.434 nan 8.210 nan 0.000 0.537 129 V N 4.112 123.923 119.914 -0.171 0.000 2.572 129 V HA 0.299 4.420 4.120 0.001 0.000 0.291 129 V C 0.089 176.082 176.094 -0.169 0.000 1.039 129 V CA 0.782 62.914 62.300 -0.281 0.000 1.055 129 V CB 0.894 32.185 31.823 -0.886 0.000 0.969 129 V HN 0.253 nan 8.190 nan 0.000 0.482 130 Q N 4.748 124.513 119.800 -0.059 0.000 2.389 130 Q HA 0.747 5.088 4.340 0.001 0.000 0.277 130 Q C -2.095 173.920 176.000 0.025 0.000 1.082 130 Q CA -1.086 54.713 55.803 -0.006 0.000 0.810 130 Q CB 2.351 31.094 28.738 0.008 0.000 1.374 130 Q HN 0.446 nan 8.270 nan 0.000 0.422 131 L N 2.175 123.417 121.223 0.032 0.000 2.343 131 L HA 0.377 4.718 4.340 0.001 0.000 0.278 131 L C -0.636 176.246 176.870 0.020 0.000 0.996 131 L CA -0.388 54.468 54.840 0.026 0.000 0.831 131 L CB 1.915 43.977 42.059 0.004 0.000 1.232 131 L HN 0.589 nan 8.230 nan 0.000 0.413 132 Q N 3.542 123.342 119.800 0.000 0.000 2.314 132 Q HA 0.454 4.795 4.340 0.001 0.000 0.259 132 Q C -0.873 175.121 176.000 -0.010 0.000 0.951 132 Q CA -0.234 55.568 55.803 -0.002 0.000 0.909 132 Q CB 2.033 30.763 28.738 -0.013 0.000 1.236 132 Q HN 0.540 nan 8.270 nan 0.000 0.444 133 Q N 0.659 120.465 119.800 0.010 0.000 2.257 133 Q HA 0.468 4.808 4.340 0.001 0.000 0.262 133 Q C -0.077 175.934 176.000 0.019 0.000 0.997 133 Q CA -0.681 55.135 55.803 0.021 0.000 0.873 133 Q CB 1.627 30.392 28.738 0.045 0.000 1.312 133 Q HN 0.679 nan 8.270 nan 0.000 0.450 134 S N 0.167 115.882 115.700 0.026 0.000 2.589 134 S HA 0.330 4.800 4.470 0.001 0.000 0.265 134 S C 0.638 175.253 174.600 0.025 0.000 1.342 134 S CA -0.524 57.690 58.200 0.024 0.000 1.005 134 S CB 0.448 63.669 63.200 0.035 0.000 0.909 134 S HN 0.723 nan 8.310 nan 0.000 0.555 135 G N 1.006 109.818 108.800 0.020 0.000 2.699 135 G HA2 0.415 4.375 3.960 0.001 0.000 0.246 135 G HA3 0.415 4.375 3.960 0.001 0.000 0.246 135 G C -2.264 172.646 174.900 0.017 0.000 1.219 135 G CA -1.223 43.886 45.100 0.016 0.000 0.866 135 G HN 0.677 nan 8.290 nan 0.000 0.572 136 P HA 0.159 nan 4.420 nan 0.000 0.269 136 P C -0.747 176.563 177.300 0.015 0.000 1.215 136 P CA 0.185 63.293 63.100 0.014 0.000 0.780 136 P CB 1.071 32.777 31.700 0.010 0.000 0.898 137 E N 1.770 121.981 120.200 0.018 0.000 2.224 137 E HA 0.373 4.723 4.350 0.001 0.000 0.265 137 E C -0.781 175.827 176.600 0.014 0.000 0.878 137 E CA -0.777 55.630 56.400 0.012 0.000 0.759 137 E CB 1.583 31.286 29.700 0.005 0.000 1.164 137 E HN 0.310 nan 8.360 nan 0.000 0.414 138 L N 3.221 124.449 121.223 0.008 0.000 2.276 138 L HA 0.497 4.838 4.340 0.001 0.000 0.286 138 L C 0.248 177.120 176.870 0.002 0.000 1.024 138 L CA -0.595 54.250 54.840 0.008 0.000 0.826 138 L CB 0.221 42.284 42.059 0.008 0.000 1.211 138 L HN 0.236 nan 8.230 nan 0.000 0.422 139 K N 2.677 123.078 120.400 0.002 0.000 2.378 139 K HA 0.663 4.984 4.320 0.001 0.000 0.244 139 K C -0.562 176.035 176.600 -0.005 0.000 1.039 139 K CA -0.909 55.374 56.287 -0.008 0.000 0.863 139 K CB 2.599 35.088 32.500 -0.019 0.000 1.326 139 K HN 0.351 nan 8.250 nan 0.000 0.460 140 K N 1.538 121.931 120.400 -0.011 0.000 2.208 140 K HA 0.409 4.729 4.320 0.001 0.000 0.247 140 K C -2.465 174.126 176.600 -0.014 0.000 0.953 140 K CA -1.998 54.284 56.287 -0.009 0.000 0.837 140 K CB 1.083 33.577 32.500 -0.010 0.000 1.131 140 K HN 0.330 nan 8.250 nan 0.000 0.431 141 P HA -0.112 nan 4.420 nan 0.000 0.264 141 P C 0.503 177.789 177.300 -0.023 0.000 1.183 141 P CA 0.957 64.049 63.100 -0.013 0.000 0.763 141 P CB 0.643 32.339 31.700 -0.006 0.000 0.807 142 G N 2.057 110.836 108.800 -0.034 0.000 2.254 142 G HA2 -0.184 3.776 3.960 0.001 0.000 0.225 142 G HA3 -0.184 3.776 3.960 0.001 0.000 0.225 142 G C 0.202 175.071 174.900 -0.052 0.000 1.003 142 G CA -0.149 44.926 45.100 -0.042 0.000 0.622 142 G HN 0.569 nan 8.290 nan 0.000 0.507 143 E N 0.281 120.451 120.200 -0.051 0.000 2.855 143 E HA 0.564 4.914 4.350 0.001 0.000 0.259 143 E C -0.048 176.503 176.600 -0.081 0.000 1.390 143 E CA 0.301 56.666 56.400 -0.057 0.000 1.069 143 E CB 0.418 30.091 29.700 -0.045 0.000 1.172 143 E HN 0.192 nan 8.360 nan 0.000 0.668 144 T N 0.164 114.668 114.554 -0.084 0.000 2.916 144 T HA 0.534 4.885 4.350 0.001 0.000 0.292 144 T C -0.942 173.696 174.700 -0.104 0.000 1.055 144 T CA -0.816 61.217 62.100 -0.111 0.000 1.009 144 T CB 1.599 70.404 68.868 -0.105 0.000 1.118 144 T HN 0.341 nan 8.240 nan 0.000 0.497 145 V N -0.120 119.713 119.914 -0.135 0.000 2.808 145 V HA 0.711 4.832 4.120 0.001 0.000 0.308 145 V C -0.916 175.104 176.094 -0.124 0.000 1.099 145 V CA -1.061 61.170 62.300 -0.115 0.000 0.920 145 V CB 2.062 33.811 31.823 -0.124 0.000 1.014 145 V HN 0.842 nan 8.190 nan 0.000 0.425 146 K N 4.034 124.398 120.400 -0.059 0.000 2.575 146 K HA 0.613 4.933 4.320 0.001 0.000 0.236 146 K C -1.024 175.619 176.600 0.072 0.000 0.976 146 K CA -0.576 55.711 56.287 -0.000 0.000 0.985 146 K CB 1.083 33.599 32.500 0.026 0.000 1.198 146 K HN 0.815 nan 8.250 nan 0.000 0.464 147 I N 2.539 123.120 120.570 0.018 0.000 2.581 147 I HA 0.087 4.257 4.170 0.001 0.000 0.288 147 I C 0.610 176.817 176.117 0.151 0.000 1.047 147 I CA -0.201 61.137 61.300 0.063 0.000 1.374 147 I CB 1.482 39.498 38.000 0.028 0.000 1.423 147 I HN 0.557 nan 8.210 nan 0.000 0.549 148 S N 4.422 120.181 115.700 0.099 0.000 2.607 148 S HA 0.651 5.122 4.470 0.001 0.000 0.303 148 S C -0.812 173.782 174.600 -0.010 0.000 1.086 148 S CA -0.787 57.362 58.200 -0.085 0.000 0.995 148 S CB 2.006 65.086 63.200 -0.200 0.000 1.084 148 S HN 0.798 nan 8.310 nan 0.000 0.507 149 c N 2.668 121.201 118.600 -0.112 0.000 2.679 149 c HA 0.605 5.176 4.570 0.001 0.000 0.354 149 c C -0.670 173.343 174.090 -0.128 0.000 1.067 149 c CA -0.546 55.734 56.329 -0.082 0.000 1.317 149 c CB -0.120 42.310 42.510 -0.132 0.000 1.843 149 c HN 1.094 nan 8.230 nan 0.000 0.459 150 K N 4.783 125.115 120.400 -0.113 0.000 2.262 150 K HA 0.662 4.982 4.320 0.001 0.000 0.282 150 K C 0.217 176.782 176.600 -0.058 0.000 1.066 150 K CA -0.062 56.147 56.287 -0.130 0.000 0.901 150 K CB 1.052 33.475 32.500 -0.129 0.000 1.089 150 K HN 0.874 nan 8.250 nan 0.000 0.476 151 A N 3.660 126.458 122.820 -0.036 0.000 2.401 151 A HA 0.374 4.695 4.320 0.001 0.000 0.259 151 A C -0.507 177.045 177.584 -0.053 0.000 1.103 151 A CA -0.065 52.020 52.037 0.080 0.000 0.789 151 A CB 0.729 19.867 19.000 0.229 0.000 1.035 151 A HN 0.741 nan 8.150 nan 0.000 0.491 152 T N 1.900 116.474 114.554 0.034 0.000 2.909 152 T HA 0.484 4.835 4.350 0.001 0.000 0.299 152 T C -0.063 174.676 174.700 0.065 0.000 1.073 152 T CA -0.480 61.614 62.100 -0.010 0.000 0.999 152 T CB 1.120 69.980 68.868 -0.013 0.000 1.098 152 T HN 0.763 nan 8.240 nan 0.000 0.477 153 N N 0.607 119.318 118.700 0.018 0.000 2.776 153 N HA -0.167 4.574 4.740 0.001 0.000 0.250 153 N C -0.748 174.848 175.510 0.143 0.000 1.112 153 N CA 1.418 54.497 53.050 0.050 0.000 0.733 153 N CB -1.674 36.827 38.487 0.023 0.000 1.097 153 N HN 0.864 nan 8.380 nan 0.000 0.558 154 Y N -4.088 116.203 120.300 -0.015 0.000 2.604 154 Y HA 0.649 5.200 4.550 0.001 0.000 0.331 154 Y C -0.768 175.186 175.900 0.091 0.000 1.158 154 Y CA -1.016 57.097 58.100 0.021 0.000 1.056 154 Y CB 0.583 39.020 38.460 -0.038 0.000 1.330 154 Y HN 0.086 nan 8.280 nan 0.000 0.457 155 A N 3.961 126.845 122.820 0.106 0.000 2.535 155 A HA 0.154 4.475 4.320 0.001 0.000 0.290 155 A C 0.758 178.317 177.584 -0.042 0.000 1.270 155 A CA -0.041 52.015 52.037 0.031 0.000 0.937 155 A CB -1.220 17.851 19.000 0.119 0.000 1.096 155 A HN 0.958 nan 8.150 nan 0.000 0.534 156 F N 3.549 123.241 119.950 -0.431 0.000 2.111 156 F HA -0.300 4.228 4.527 0.002 0.000 0.300 156 F C 2.499 178.283 175.800 -0.026 0.000 1.088 156 F CA 2.890 60.666 58.000 -0.372 0.000 1.243 156 F CB -0.255 38.585 39.000 -0.266 0.000 0.996 156 F HN 0.573 nan 8.300 nan 0.000 0.483 157 T N -3.586 110.988 114.554 0.034 0.000 3.113 157 T HA -0.002 4.349 4.350 0.001 0.000 0.256 157 T C 1.389 176.088 174.700 -0.001 0.000 1.131 157 T CA 0.882 62.971 62.100 -0.019 0.000 1.074 157 T CB -0.381 68.522 68.868 0.059 0.000 0.944 157 T HN 0.180 nan 8.240 nan 0.000 0.516 158 D N 0.561 121.002 120.400 0.068 0.000 2.091 158 D HA 0.127 4.768 4.640 0.001 0.000 0.199 158 D C 0.104 176.353 176.300 -0.085 0.000 0.980 158 D CA 1.048 55.056 54.000 0.014 0.000 0.831 158 D CB -0.047 40.821 40.800 0.112 0.000 0.987 158 D HN 0.489 nan 8.370 nan 0.000 0.460 159 Y N -0.215 120.155 120.300 0.117 0.000 2.545 159 Y HA 0.446 4.996 4.550 0.001 0.000 0.324 159 Y C 0.945 176.821 175.900 -0.040 0.000 1.220 159 Y CA -0.846 57.296 58.100 0.070 0.000 1.290 159 Y CB 1.275 39.778 38.460 0.073 0.000 1.355 159 Y HN -0.279 nan 8.280 nan 0.000 0.516 160 S N 0.578 116.334 115.700 0.094 0.000 2.719 160 S HA 0.577 5.048 4.470 0.001 0.000 0.285 160 S C -1.029 173.454 174.600 -0.195 0.000 1.137 160 S CA -0.722 57.424 58.200 -0.091 0.000 1.012 160 S CB 1.046 64.130 63.200 -0.192 0.000 1.134 160 S HN 0.517 nan 8.310 nan 0.000 0.544 161 M N 1.484 120.895 119.600 -0.315 0.000 2.327 161 M HA 0.394 4.875 4.480 0.001 0.000 0.298 161 M C -1.352 174.582 176.300 -0.611 0.000 1.065 161 M CA -0.160 54.887 55.300 -0.422 0.000 0.916 161 M CB 1.446 33.819 32.600 -0.379 0.000 1.630 161 M HN 0.672 nan 8.290 nan 0.000 0.442 162 H N 1.952 120.786 119.070 -0.393 0.000 2.595 162 H HA 0.482 5.039 4.556 0.001 0.000 0.346 162 H C -1.585 173.312 175.328 -0.717 0.000 1.181 162 H CA -0.246 55.605 56.048 -0.327 0.000 1.242 162 H CB 1.275 30.997 29.762 -0.067 0.000 1.652 162 H HN 0.735 nan 8.280 nan 0.000 0.548 163 W N 0.739 121.832 121.300 -0.346 0.000 2.756 163 W HA 0.410 5.071 4.660 0.001 0.000 0.333 163 W C -1.045 175.291 176.519 -0.304 0.000 1.025 163 W CA -0.493 56.680 57.345 -0.286 0.000 1.246 163 W CB 1.467 30.821 29.460 -0.177 0.000 1.358 163 W HN 0.149 nan 8.180 nan 0.000 0.444 164 V N 3.491 123.387 119.914 -0.031 0.000 2.513 164 V HA 0.444 4.565 4.120 0.001 0.000 0.299 164 V C -0.140 176.024 176.094 0.117 0.000 1.035 164 V CA -1.386 60.899 62.300 -0.024 0.000 0.889 164 V CB 1.745 33.444 31.823 -0.206 0.000 0.988 164 V HN 0.388 nan 8.190 nan 0.000 0.440 165 K N 3.796 124.204 120.400 0.014 0.000 2.235 165 K HA 0.495 4.816 4.320 0.001 0.000 0.266 165 K C -0.662 175.888 176.600 -0.084 0.000 0.980 165 K CA -0.508 55.693 56.287 -0.142 0.000 0.849 165 K CB 1.253 33.690 32.500 -0.105 0.000 1.098 165 K HN 0.766 nan 8.250 nan 0.000 0.445 166 Q N 3.623 123.350 119.800 -0.122 0.000 2.381 166 Q HA 0.382 4.723 4.340 0.001 0.000 0.263 166 Q C -1.002 174.949 176.000 -0.082 0.000 1.030 166 Q CA -0.615 55.157 55.803 -0.052 0.000 0.772 166 Q CB 1.582 30.382 28.738 0.103 0.000 1.232 166 Q HN 0.800 nan 8.270 nan 0.000 0.476 167 A N 4.875 127.673 122.820 -0.038 0.000 2.429 167 A HA 0.216 4.537 4.320 0.001 0.000 0.242 167 A C -1.688 175.899 177.584 0.005 0.000 1.088 167 A CA -0.925 51.107 52.037 -0.008 0.000 0.784 167 A CB -0.189 18.831 19.000 0.033 0.000 1.038 167 A HN 0.765 nan 8.150 nan 0.000 0.501 168 P HA -0.112 nan 4.420 nan 0.000 0.217 168 P C 1.483 178.807 177.300 0.039 0.000 1.148 168 P CA 1.871 64.987 63.100 0.027 0.000 0.828 168 P CB 0.089 31.808 31.700 0.032 0.000 0.783 169 G N -1.843 106.985 108.800 0.047 0.000 2.484 169 G HA2 0.137 4.097 3.960 0.001 0.000 0.218 169 G HA3 0.137 4.097 3.960 0.001 0.000 0.218 169 G C 1.193 176.136 174.900 0.072 0.000 1.130 169 G CA 0.795 45.931 45.100 0.060 0.000 0.784 169 G HN 0.425 nan 8.290 nan 0.000 0.543 170 G N -0.517 108.321 108.800 0.063 0.000 2.284 170 G HA2 -0.202 3.759 3.960 0.001 0.000 0.201 170 G HA3 -0.202 3.759 3.960 0.001 0.000 0.201 170 G C -0.002 174.928 174.900 0.050 0.000 0.998 170 G CA 0.062 45.212 45.100 0.084 0.000 0.651 170 G HN 0.375 nan 8.290 nan 0.000 0.489 171 D N 0.883 121.315 120.400 0.054 0.000 2.472 171 D HA 0.365 5.005 4.640 0.001 0.000 0.237 171 D C 0.642 176.901 176.300 -0.069 0.000 1.141 171 D CA 0.640 54.662 54.000 0.036 0.000 0.875 171 D CB 1.005 41.852 40.800 0.077 0.000 1.192 171 D HN 0.318 nan 8.370 nan 0.000 0.450 172 L N 2.396 123.533 121.223 -0.143 0.000 2.329 172 L HA 0.447 4.787 4.340 0.001 0.000 0.279 172 L C 0.402 177.318 176.870 0.077 0.000 1.014 172 L CA -0.580 54.099 54.840 -0.268 0.000 0.814 172 L CB 1.452 42.901 42.059 -1.017 0.000 1.257 172 L HN 0.043 nan 8.230 nan 0.000 0.424 173 K N 2.108 122.605 120.400 0.162 0.000 2.501 173 K HA 0.305 4.626 4.320 0.001 0.000 0.252 173 K C -1.562 175.274 176.600 0.394 0.000 0.934 173 K CA -0.923 55.578 56.287 0.357 0.000 0.797 173 K CB 2.708 35.440 32.500 0.387 0.000 1.270 173 K HN 0.287 nan 8.250 nan 0.000 0.431 174 Y N 2.650 123.167 120.300 0.361 0.000 2.496 174 Y HA -0.016 4.535 4.550 0.002 0.000 0.334 174 Y C 0.865 176.913 175.900 0.246 0.000 1.080 174 Y CA 0.290 58.577 58.100 0.312 0.000 1.355 174 Y CB 0.617 39.267 38.460 0.317 0.000 1.193 174 Y HN 0.420 nan 8.280 nan 0.000 0.523 175 V N 4.982 124.664 119.914 -0.387 0.000 2.500 175 V HA 0.280 4.401 4.120 0.001 0.000 0.243 175 V C 1.133 177.162 176.094 -0.108 0.000 1.039 175 V CA 1.442 63.346 62.300 -0.660 0.000 1.053 175 V CB -0.597 30.840 31.823 -0.642 0.000 0.695 175 V HN 1.071 nan 8.190 nan 0.000 0.463 176 G N -1.299 107.270 108.800 -0.385 0.000 2.352 176 G HA2 0.249 4.210 3.960 0.001 0.000 0.283 176 G HA3 0.249 4.210 3.960 0.001 0.000 0.283 176 G C -2.050 172.871 174.900 0.035 0.000 1.308 176 G CA -0.287 44.810 45.100 -0.005 0.000 0.892 176 G HN 0.581 nan 8.290 nan 0.000 0.504 177 W N -0.704 120.608 121.300 0.019 0.000 3.039 177 W HA 0.879 5.540 4.660 0.001 0.000 0.354 177 W C -1.726 174.621 176.519 -0.286 0.000 1.206 177 W CA -1.523 55.650 57.345 -0.286 0.000 1.134 177 W CB 1.124 30.459 29.460 -0.209 0.000 1.493 177 W HN 0.861 nan 8.180 nan 0.000 0.591 178 I N 2.998 123.483 120.570 -0.142 0.000 2.656 178 I HA 0.262 4.433 4.170 0.001 0.000 0.292 178 I C -0.962 175.236 176.117 0.135 0.000 1.144 178 I CA -0.924 60.300 61.300 -0.126 0.000 1.038 178 I CB 1.683 39.643 38.000 -0.067 0.000 1.244 178 I HN 0.637 nan 8.210 nan 0.000 0.420 179 N N 4.702 123.474 118.700 0.120 0.000 2.431 179 N HA 0.013 4.753 4.740 0.001 0.000 0.265 179 N C 0.863 176.396 175.510 0.039 0.000 1.184 179 N CA 0.504 53.645 53.050 0.152 0.000 0.943 179 N CB 1.233 39.805 38.487 0.141 0.000 1.080 179 N HN 0.768 nan 8.380 nan 0.000 0.477 180 T N 0.213 114.742 114.554 -0.041 0.000 3.160 180 T HA 0.021 4.372 4.350 0.001 0.000 0.257 180 T C 1.102 175.773 174.700 -0.048 0.000 1.147 180 T CA 0.668 62.679 62.100 -0.147 0.000 1.064 180 T CB 0.135 68.725 68.868 -0.463 0.000 0.949 180 T HN 0.633 nan 8.240 nan 0.000 0.526 181 E N 0.835 121.035 120.200 0.000 0.000 2.330 181 E HA 0.006 4.357 4.350 0.001 0.000 0.200 181 E C 1.902 178.526 176.600 0.041 0.000 0.922 181 E CA 0.897 57.312 56.400 0.024 0.000 0.935 181 E CB 0.475 30.186 29.700 0.017 0.000 0.917 181 E HN 0.667 nan 8.360 nan 0.000 0.491 182 T N -2.696 111.886 114.554 0.045 0.000 3.023 182 T HA 0.111 4.462 4.350 0.001 0.000 0.253 182 T C 0.045 174.775 174.700 0.051 0.000 1.038 182 T CA 0.456 62.584 62.100 0.046 0.000 0.962 182 T CB 0.152 69.047 68.868 0.045 0.000 1.018 182 T HN 0.004 nan 8.240 nan 0.000 0.521 183 D N 0.479 120.915 120.400 0.060 0.000 3.012 183 D HA -0.116 4.525 4.640 0.001 0.000 0.222 183 D C -0.262 176.075 176.300 0.060 0.000 1.167 183 D CA 1.062 55.108 54.000 0.076 0.000 0.854 183 D CB -1.387 39.463 40.800 0.083 0.000 1.107 183 D HN 0.580 nan 8.370 nan 0.000 0.421 184 E N 0.758 120.978 120.200 0.033 0.000 2.115 184 E HA 0.373 4.724 4.350 0.001 0.000 0.282 184 E C -2.435 174.117 176.600 -0.080 0.000 0.987 184 E CA -1.932 54.465 56.400 -0.004 0.000 0.797 184 E CB 1.095 30.790 29.700 -0.008 0.000 1.086 184 E HN 0.028 nan 8.360 nan 0.000 0.397 185 P HA 0.318 nan 4.420 nan 0.000 0.287 185 P C -0.932 176.134 177.300 -0.389 0.000 1.270 185 P CA -0.655 62.345 63.100 -0.166 0.000 0.844 185 P CB 1.612 33.328 31.700 0.026 0.000 1.068 186 T N 2.157 116.275 114.554 -0.726 0.000 2.928 186 T HA 0.562 4.913 4.350 0.001 0.000 0.296 186 T C -0.842 173.562 174.700 -0.494 0.000 1.000 186 T CA -0.001 61.676 62.100 -0.705 0.000 0.989 186 T CB 0.297 68.287 68.868 -1.464 0.000 1.005 186 T HN 0.132 nan 8.240 nan 0.000 0.442 187 F N 1.461 121.392 119.950 -0.033 0.000 2.538 187 F HA 0.747 5.274 4.527 0.001 0.000 0.325 187 F C 0.635 176.672 175.800 0.395 0.000 1.066 187 F CA -1.162 56.933 58.000 0.158 0.000 0.946 187 F CB 1.279 40.286 39.000 0.011 0.000 1.199 187 F HN 0.621 nan 8.300 nan 0.000 0.473 188 A N 1.315 124.601 122.820 0.777 0.000 2.371 188 A HA 0.219 4.540 4.320 0.001 0.000 0.257 188 A C 1.061 178.920 177.584 0.457 0.000 1.089 188 A CA -0.478 52.012 52.037 0.754 0.000 0.794 188 A CB 0.109 19.485 19.000 0.628 0.000 1.029 188 A HN 0.875 nan 8.150 nan 0.000 0.488 189 D N 0.994 121.591 120.400 0.327 0.000 2.200 189 D HA -0.176 4.465 4.640 0.001 0.000 0.192 189 D C 0.358 176.660 176.300 0.004 0.000 1.008 189 D CA 1.923 56.013 54.000 0.151 0.000 0.872 189 D CB -0.047 40.822 40.800 0.116 0.000 0.923 189 D HN 0.623 nan 8.370 nan 0.000 0.447 190 D N -1.053 119.281 120.400 -0.109 0.000 2.338 190 D HA -0.015 4.626 4.640 0.001 0.000 0.239 190 D C 0.629 176.388 176.300 -0.901 0.000 1.095 190 D CA 0.235 53.970 54.000 -0.441 0.000 0.888 190 D CB -0.232 40.250 40.800 -0.530 0.000 0.899 190 D HN 0.338 nan 8.370 nan 0.000 0.525 191 F N -0.479 119.381 119.950 -0.151 0.000 2.899 191 F HA 0.136 4.664 4.527 0.001 0.000 0.337 191 F C 1.758 177.348 175.800 -0.350 0.000 1.129 191 F CA -0.605 57.140 58.000 -0.425 0.000 1.128 191 F CB 0.728 39.431 39.000 -0.495 0.000 1.154 191 F HN -0.322 nan 8.300 nan 0.000 0.531 192 K N 1.090 121.429 120.400 -0.101 0.000 1.969 192 K HA -0.119 4.202 4.320 0.001 0.000 0.223 192 K C 2.234 178.654 176.600 -0.300 0.000 1.048 192 K CA 1.520 57.679 56.287 -0.213 0.000 0.983 192 K CB -1.210 31.246 32.500 -0.074 0.000 0.738 192 K HN 0.361 nan 8.250 nan 0.000 0.446 193 G N 1.707 110.426 108.800 -0.134 0.000 2.896 193 G HA2 -0.339 3.622 3.960 0.001 0.000 0.225 193 G HA3 -0.339 3.622 3.960 0.001 0.000 0.225 193 G C 1.284 176.127 174.900 -0.094 0.000 1.265 193 G CA 1.675 46.720 45.100 -0.091 0.000 0.778 193 G HN 0.436 nan 8.290 nan 0.000 0.714 194 R N -0.405 120.112 120.500 0.027 0.000 2.334 194 R HA 0.287 4.628 4.340 0.001 0.000 0.220 194 R C -0.447 175.696 176.300 -0.261 0.000 0.917 194 R CA -0.344 55.690 56.100 -0.109 0.000 1.073 194 R CB 0.081 30.286 30.300 -0.159 0.000 1.056 194 R HN 0.256 nan 8.270 nan 0.000 0.506 195 F N 0.648 120.388 119.950 -0.351 0.000 2.450 195 F HA 0.601 5.129 4.527 0.002 0.000 0.332 195 F C 0.277 175.723 175.800 -0.591 0.000 1.093 195 F CA -1.448 56.317 58.000 -0.393 0.000 1.003 195 F CB 1.620 40.459 39.000 -0.268 0.000 1.151 195 F HN -0.147 nan 8.300 nan 0.000 0.474 196 A N 2.926 125.633 122.820 -0.188 0.000 2.427 196 A HA 0.781 5.102 4.320 0.001 0.000 0.298 196 A C -1.751 175.866 177.584 0.056 0.000 1.036 196 A CA -0.507 51.488 52.037 -0.071 0.000 0.701 196 A CB 0.604 19.550 19.000 -0.089 0.000 1.250 196 A HN 0.432 nan 8.150 nan 0.000 0.412 197 F N 1.627 121.726 119.950 0.248 0.000 2.422 197 F HA 0.762 5.290 4.527 0.001 0.000 0.333 197 F C 1.038 176.906 175.800 0.113 0.000 1.095 197 F CA -0.536 57.510 58.000 0.077 0.000 1.038 197 F CB 2.040 41.029 39.000 -0.018 0.000 1.156 197 F HN 0.736 nan 8.300 nan 0.000 0.483 198 S N 2.319 118.253 115.700 0.391 0.000 2.776 198 S HA 0.976 5.446 4.470 0.001 0.000 0.292 198 S C -1.301 173.572 174.600 0.454 0.000 1.187 198 S CA -0.872 57.507 58.200 0.298 0.000 0.834 198 S CB 2.399 65.677 63.200 0.129 0.000 1.199 198 S HN 0.786 nan 8.310 nan 0.000 0.514 199 L N -2.452 119.022 121.223 0.419 0.000 2.869 199 L HA 0.861 5.202 4.340 0.001 0.000 0.265 199 L C -2.028 175.088 176.870 0.411 0.000 1.011 199 L CA -0.553 54.619 54.840 0.554 0.000 0.913 199 L CB 1.276 43.642 42.059 0.513 0.000 1.490 199 L HN 0.723 nan 8.230 nan 0.000 0.410 200 D N -0.063 120.570 120.400 0.389 0.000 2.400 200 D HA 0.287 4.928 4.640 0.001 0.000 0.272 200 D C 1.028 177.328 176.300 0.001 0.000 1.220 200 D CA 0.490 54.611 54.000 0.201 0.000 0.897 200 D CB 1.119 42.077 40.800 0.262 0.000 1.134 200 D HN 0.908 nan 8.370 nan 0.000 0.507 201 T N -0.913 113.694 114.554 0.088 0.000 2.822 201 T HA -0.244 4.107 4.350 0.001 0.000 0.270 201 T C 1.883 176.529 174.700 -0.090 0.000 1.064 201 T CA 1.770 63.893 62.100 0.038 0.000 1.131 201 T CB -0.100 68.901 68.868 0.221 0.000 0.858 201 T HN 0.177 nan 8.240 nan 0.000 0.483 202 S N 2.167 117.841 115.700 -0.043 0.000 2.353 202 S HA -0.175 4.296 4.470 0.001 0.000 0.222 202 S C 2.177 176.715 174.600 -0.103 0.000 1.035 202 S CA 2.166 60.339 58.200 -0.047 0.000 1.025 202 S CB -1.164 62.028 63.200 -0.013 0.000 0.902 202 S HN 0.888 nan 8.310 nan 0.000 0.440 203 T N -1.960 112.512 114.554 -0.137 0.000 3.122 203 T HA 0.370 4.720 4.350 0.001 0.000 0.250 203 T C 0.432 174.927 174.700 -0.342 0.000 1.067 203 T CA 0.602 62.599 62.100 -0.172 0.000 0.966 203 T CB -0.352 68.458 68.868 -0.096 0.000 1.002 203 T HN 0.357 nan 8.240 nan 0.000 0.542 204 S N 0.752 116.105 115.700 -0.579 0.000 3.697 204 S HA -0.121 4.350 4.470 0.001 0.000 0.388 204 S C 0.007 173.869 174.600 -1.230 0.000 0.941 204 S CA 0.620 58.083 58.200 -1.228 0.000 1.247 204 S CB -2.136 60.660 63.200 -0.672 0.000 0.904 204 S HN 0.816 nan 8.310 nan 0.000 0.518 205 T N 1.418 115.384 114.554 -0.981 0.000 2.881 205 T HA 0.710 5.061 4.350 0.001 0.000 0.290 205 T C -0.015 174.593 174.700 -0.154 0.000 1.000 205 T CA 0.058 61.860 62.100 -0.497 0.000 0.978 205 T CB 1.874 70.459 68.868 -0.472 0.000 0.997 205 T HN 0.635 nan 8.240 nan 0.000 0.443 206 A N 2.940 125.771 122.820 0.018 0.000 2.312 206 A HA 0.890 5.211 4.320 0.001 0.000 0.326 206 A C -1.092 176.572 177.584 0.134 0.000 1.172 206 A CA -0.509 51.697 52.037 0.281 0.000 0.821 206 A CB 0.319 19.508 19.000 0.315 0.000 1.166 206 A HN 0.678 nan 8.150 nan 0.000 0.493 207 F N 0.716 120.910 119.950 0.407 0.000 2.556 207 F HA 0.715 5.243 4.527 0.001 0.000 0.327 207 F C -0.278 175.546 175.800 0.040 0.000 1.059 207 F CA -0.998 57.153 58.000 0.252 0.000 0.953 207 F CB 2.108 41.178 39.000 0.116 0.000 1.227 207 F HN 0.411 nan 8.300 nan 0.000 0.478 208 L N 2.184 123.342 121.223 -0.109 0.000 2.439 208 L HA 0.482 4.823 4.340 0.001 0.000 0.270 208 L C -1.297 175.423 176.870 -0.250 0.000 0.972 208 L CA -0.445 54.107 54.840 -0.481 0.000 0.836 208 L CB 1.817 43.023 42.059 -1.423 0.000 1.255 208 L HN 0.720 nan 8.230 nan 0.000 0.404 209 Q N 4.672 124.357 119.800 -0.191 0.000 2.340 209 Q HA 0.696 5.037 4.340 0.001 0.000 0.268 209 Q C -1.593 174.201 176.000 -0.344 0.000 1.031 209 Q CA -0.647 55.028 55.803 -0.213 0.000 0.804 209 Q CB 1.967 30.620 28.738 -0.141 0.000 1.286 209 Q HN 0.777 nan 8.270 nan 0.000 0.448 210 I N 3.453 123.773 120.570 -0.415 0.000 2.406 210 I HA 0.409 4.580 4.170 0.001 0.000 0.290 210 I C -0.517 175.364 176.117 -0.392 0.000 0.999 210 I CA -0.934 60.000 61.300 -0.609 0.000 1.124 210 I CB 1.637 39.193 38.000 -0.740 0.000 1.289 210 I HN 0.516 nan 8.210 nan 0.000 0.441 211 N N 5.194 123.675 118.700 -0.364 0.000 2.430 211 N HA 0.205 4.946 4.740 0.001 0.000 0.298 211 N C -0.102 175.290 175.510 -0.196 0.000 1.130 211 N CA -0.618 52.294 53.050 -0.230 0.000 0.894 211 N CB 1.836 40.210 38.487 -0.188 0.000 1.209 211 N HN 0.697 nan 8.380 nan 0.000 0.503 212 N N 0.759 119.377 118.700 -0.136 0.000 2.696 212 N HA -0.194 4.547 4.740 0.001 0.000 0.256 212 N C -0.854 174.596 175.510 -0.099 0.000 1.031 212 N CA -0.223 52.768 53.050 -0.099 0.000 0.730 212 N CB -0.737 37.700 38.487 -0.083 0.000 0.894 212 N HN 0.457 nan 8.380 nan 0.000 0.544 213 L N 0.892 122.053 121.223 -0.105 0.000 2.529 213 L HA 0.037 4.378 4.340 0.001 0.000 0.287 213 L C 0.766 177.616 176.870 -0.034 0.000 1.241 213 L CA 0.888 55.678 54.840 -0.084 0.000 0.857 213 L CB 0.352 42.367 42.059 -0.074 0.000 1.113 213 L HN 0.236 nan 8.230 nan 0.000 0.504 214 K N 1.670 122.070 120.400 -0.001 0.000 2.443 214 K HA 0.314 4.635 4.320 0.001 0.000 0.251 214 K C 0.325 176.952 176.600 0.046 0.000 0.972 214 K CA -0.888 55.412 56.287 0.022 0.000 0.833 214 K CB 1.484 34.003 32.500 0.033 0.000 1.317 214 K HN 0.312 nan 8.250 nan 0.000 0.441 215 N N 1.600 120.324 118.700 0.041 0.000 2.094 215 N HA -0.268 4.473 4.740 0.001 0.000 0.191 215 N C 1.254 176.807 175.510 0.072 0.000 1.023 215 N CA 1.870 54.949 53.050 0.049 0.000 0.857 215 N CB -0.109 38.401 38.487 0.038 0.000 1.013 215 N HN 0.675 nan 8.380 nan 0.000 0.426 216 E N 0.517 120.764 120.200 0.079 0.000 2.273 216 E HA -0.218 4.133 4.350 0.001 0.000 0.198 216 E C 0.410 177.108 176.600 0.164 0.000 1.002 216 E CA 1.270 57.731 56.400 0.103 0.000 0.828 216 E CB -0.158 29.597 29.700 0.093 0.000 0.747 216 E HN 0.406 nan 8.360 nan 0.000 0.491 217 D N 1.077 121.589 120.400 0.188 0.000 2.317 217 D HA -0.032 4.609 4.640 0.001 0.000 0.211 217 D C 0.154 176.620 176.300 0.278 0.000 0.966 217 D CA 0.611 54.792 54.000 0.302 0.000 0.876 217 D CB -0.167 40.767 40.800 0.224 0.000 0.927 217 D HN 0.063 nan 8.370 nan 0.000 0.519 218 T N 1.663 116.314 114.554 0.162 0.000 2.758 218 T HA 0.375 4.726 4.350 0.001 0.000 0.281 218 T C 0.251 174.999 174.700 0.080 0.000 0.963 218 T CA 0.178 62.350 62.100 0.121 0.000 1.201 218 T CB 0.319 69.232 68.868 0.075 0.000 0.906 218 T HN 0.183 nan 8.240 nan 0.000 0.528 219 A N 3.503 126.351 122.820 0.047 0.000 2.490 219 A HA 0.644 4.965 4.320 0.001 0.000 0.292 219 A C -0.451 177.006 177.584 -0.213 0.000 1.047 219 A CA -1.026 50.928 52.037 -0.138 0.000 0.632 219 A CB 0.906 19.718 19.000 -0.313 0.000 1.323 219 A HN 0.501 nan 8.150 nan 0.000 0.448 220 T N 1.359 115.734 114.554 -0.299 0.000 2.767 220 T HA 0.586 4.936 4.350 0.001 0.000 0.284 220 T C -1.270 173.112 174.700 -0.531 0.000 0.973 220 T CA 0.403 62.296 62.100 -0.345 0.000 0.996 220 T CB 0.025 68.657 68.868 -0.394 0.000 0.927 220 T HN 0.335 nan 8.240 nan 0.000 0.456 221 Y N 2.456 122.613 120.300 -0.239 0.000 2.328 221 Y HA 0.565 5.116 4.550 0.001 0.000 0.337 221 Y C -0.235 175.565 175.900 -0.167 0.000 1.008 221 Y CA -1.071 56.993 58.100 -0.060 0.000 1.129 221 Y CB 0.814 39.336 38.460 0.104 0.000 1.185 221 Y HN 0.539 nan 8.280 nan 0.000 0.476 222 F N 1.946 122.027 119.950 0.218 0.000 2.522 222 F HA 0.575 5.103 4.527 0.001 0.000 0.324 222 F C -0.119 175.582 175.800 -0.166 0.000 1.077 222 F CA -1.340 56.699 58.000 0.065 0.000 0.944 222 F CB 1.121 40.177 39.000 0.093 0.000 1.175 222 F HN 0.463 nan 8.300 nan 0.000 0.468 223 c N 1.297 119.751 118.600 -0.242 0.000 2.341 223 c HA 0.957 5.527 4.570 0.001 0.000 0.338 223 c C -0.334 173.387 174.090 -0.614 0.000 1.257 223 c CA -1.023 54.786 56.329 -0.867 0.000 1.883 223 c CB 0.224 42.014 42.510 -1.199 0.000 2.334 223 c HN 0.606 nan 8.230 nan 0.000 0.524 224 V N 2.799 122.268 119.914 -0.742 0.000 2.823 224 V HA 0.659 4.780 4.120 0.001 0.000 0.312 224 V C -0.197 175.681 176.094 -0.360 0.000 1.072 224 V CA -0.663 61.175 62.300 -0.771 0.000 0.937 224 V CB 1.721 32.651 31.823 -1.488 0.000 1.013 224 V HN 0.952 nan 8.190 nan 0.000 0.430 225 R N 1.998 122.359 120.500 -0.231 0.000 2.494 225 R HA 0.475 4.816 4.340 0.001 0.000 0.305 225 R C -1.231 175.050 176.300 -0.031 0.000 0.959 225 R CA -0.521 55.538 56.100 -0.069 0.000 0.864 225 R CB 1.842 32.026 30.300 -0.194 0.000 1.159 225 R HN 1.030 nan 8.270 nan 0.000 0.446 226 D N 1.925 122.355 120.400 0.050 0.000 2.432 226 D HA 0.175 4.815 4.640 0.001 0.000 0.258 226 D C -0.112 176.169 176.300 -0.031 0.000 1.146 226 D CA -0.547 53.426 54.000 -0.046 0.000 1.015 226 D CB 1.088 41.819 40.800 -0.114 0.000 1.107 226 D HN 0.403 nan 8.370 nan 0.000 0.529 227 R N -0.708 119.803 120.500 0.018 0.000 2.579 227 R HA 0.020 4.361 4.340 0.001 0.000 0.386 227 R C 0.907 177.346 176.300 0.232 0.000 1.065 227 R CA -0.360 55.816 56.100 0.127 0.000 1.143 227 R CB -0.127 30.089 30.300 -0.141 0.000 1.357 227 R HN 0.542 nan 8.270 nan 0.000 0.644 228 H N -0.116 118.979 119.070 0.041 0.000 2.390 228 H HA -0.171 4.385 4.556 0.001 0.000 0.298 228 H C 0.585 175.940 175.328 0.045 0.000 1.106 228 H CA 2.031 58.064 56.048 -0.026 0.000 1.297 228 H CB -0.283 29.385 29.762 -0.158 0.000 1.375 228 H HN 0.307 nan 8.280 nan 0.000 0.509 229 D N 0.009 120.163 120.400 -0.409 0.000 2.311 229 D HA -0.178 4.463 4.640 0.001 0.000 0.212 229 D C 1.200 177.355 176.300 -0.241 0.000 0.972 229 D CA 0.895 54.682 54.000 -0.355 0.000 0.887 229 D CB -0.730 39.822 40.800 -0.413 0.000 0.915 229 D HN 0.492 nan 8.370 nan 0.000 0.497 230 Y N -0.574 119.678 120.300 -0.080 0.000 2.478 230 Y HA 0.339 4.889 4.550 0.002 0.000 0.261 230 Y C 2.085 177.946 175.900 -0.065 0.000 1.127 230 Y CA 0.237 58.300 58.100 -0.061 0.000 1.288 230 Y CB 1.003 39.415 38.460 -0.081 0.000 1.084 230 Y HN 0.144 nan 8.280 nan 0.000 0.530 231 G N 0.347 109.218 108.800 0.118 0.000 2.175 231 G HA2 -0.246 3.714 3.960 0.001 0.000 0.244 231 G HA3 -0.246 3.714 3.960 0.001 0.000 0.244 231 G C -0.101 174.860 174.900 0.103 0.000 0.982 231 G CA -0.136 45.080 45.100 0.193 0.000 0.641 231 G HN 0.382 nan 8.290 nan 0.000 0.527 232 E N 0.637 120.742 120.200 -0.157 0.000 2.197 232 E HA 0.609 4.960 4.350 0.001 0.000 0.281 232 E C -0.159 176.322 176.600 -0.198 0.000 0.995 232 E CA -0.763 55.446 56.400 -0.319 0.000 0.808 232 E CB 1.612 30.979 29.700 -0.555 0.000 1.093 232 E HN 0.168 nan 8.360 nan 0.000 0.394 233 I N 3.573 124.016 120.570 -0.212 0.000 2.406 233 I HA 0.234 4.405 4.170 0.001 0.000 0.290 233 I C -0.608 175.295 176.117 -0.357 0.000 0.999 233 I CA -0.960 60.095 61.300 -0.409 0.000 1.124 233 I CB 0.249 37.929 38.000 -0.533 0.000 1.289 233 I HN 0.571 nan 8.210 nan 0.000 0.441 234 F N 3.414 123.166 119.950 -0.331 0.000 2.781 234 F HA -0.185 4.343 4.527 0.002 0.000 0.350 234 F C 1.470 177.168 175.800 -0.170 0.000 1.048 234 F CA 0.764 58.546 58.000 -0.363 0.000 1.134 234 F CB -2.328 36.447 39.000 -0.375 0.000 1.440 234 F HN 0.661 nan 8.300 nan 0.000 0.799 235 T N -3.526 110.881 114.554 -0.245 0.000 3.037 235 T HA 0.245 4.595 4.350 0.001 0.000 0.251 235 T C 0.170 174.549 174.700 -0.534 0.000 1.079 235 T CA 0.631 62.384 62.100 -0.578 0.000 1.067 235 T CB 0.195 68.475 68.868 -0.981 0.000 0.948 235 T HN 0.301 nan 8.240 nan 0.000 0.496 236 Y N -0.079 120.212 120.300 -0.015 0.000 2.338 236 Y HA 0.585 5.136 4.550 0.001 0.000 0.333 236 Y C -1.170 174.706 175.900 -0.040 0.000 0.968 236 Y CA -1.823 56.280 58.100 0.005 0.000 1.123 236 Y CB 1.205 39.576 38.460 -0.148 0.000 1.165 236 Y HN 0.085 nan 8.280 nan 0.000 0.452 237 W N 1.297 122.576 121.300 -0.036 0.000 2.706 237 W HA 0.716 5.377 4.660 0.001 0.000 0.346 237 W C 0.368 176.874 176.519 -0.020 0.000 1.071 237 W CA -1.217 56.063 57.345 -0.108 0.000 1.206 237 W CB 1.523 30.837 29.460 -0.243 0.000 1.413 237 W HN 0.645 nan 8.180 nan 0.000 0.542 238 G N 1.112 110.048 108.800 0.227 0.000 2.580 238 G HA2 0.237 4.198 3.960 0.001 0.000 0.278 238 G HA3 0.237 4.198 3.960 0.001 0.000 0.278 238 G C 0.677 175.762 174.900 0.308 0.000 1.212 238 G CA -0.419 44.788 45.100 0.179 0.000 0.939 238 G HN 0.519 nan 8.290 nan 0.000 0.513 239 Q N -0.186 119.733 119.800 0.198 0.000 2.364 239 Q HA 0.175 4.515 4.340 0.001 0.000 0.207 239 Q C 0.900 177.024 176.000 0.207 0.000 0.970 239 Q CA 1.058 56.983 55.803 0.203 0.000 0.888 239 Q CB -0.527 28.271 28.738 0.100 0.000 0.951 239 Q HN 1.833 nan 8.270 nan 0.000 0.469 240 G N 0.080 108.935 108.800 0.092 0.000 2.692 240 G HA2 -0.136 3.825 3.960 0.001 0.000 0.686 240 G HA3 -0.136 3.825 3.960 0.001 0.000 0.686 240 G C -0.911 173.846 174.900 -0.238 0.000 1.243 240 G CA -0.230 44.622 45.100 -0.413 0.000 0.782 240 G HN 0.239 nan 8.290 nan 0.000 0.625 241 T N 1.641 116.074 114.554 -0.201 0.000 2.824 241 T HA 0.689 5.040 4.350 0.001 0.000 0.282 241 T C 0.207 174.891 174.700 -0.027 0.000 0.993 241 T CA -0.121 61.952 62.100 -0.045 0.000 0.967 241 T CB 1.662 70.566 68.868 0.060 0.000 0.960 241 T HN 0.780 nan 8.240 nan 0.000 0.441 242 T N 2.895 117.440 114.554 -0.015 0.000 2.744 242 T HA 0.447 4.798 4.350 0.001 0.000 0.291 242 T C -0.091 174.648 174.700 0.065 0.000 0.957 242 T CA -0.447 61.659 62.100 0.009 0.000 1.002 242 T CB 0.610 69.471 68.868 -0.012 0.000 0.919 242 T HN 0.308 nan 8.240 nan 0.000 0.468 243 V N 4.701 124.695 119.914 0.132 0.000 2.328 243 V HA 0.349 4.470 4.120 0.001 0.000 0.278 243 V C 0.289 176.444 176.094 0.102 0.000 1.021 243 V CA -0.672 61.705 62.300 0.129 0.000 0.838 243 V CB 1.430 33.374 31.823 0.201 0.000 0.999 243 V HN 0.949 nan 8.190 nan 0.000 0.447 244 T N 4.744 119.334 114.554 0.059 0.000 2.801 244 T HA 0.357 4.707 4.350 0.001 0.000 0.306 244 T C -0.088 174.635 174.700 0.038 0.000 1.020 244 T CA -0.314 61.813 62.100 0.046 0.000 0.948 244 T CB 1.146 70.032 68.868 0.030 0.000 0.962 244 T HN 0.292 nan 8.240 nan 0.000 0.465 245 V N 3.752 123.692 119.914 0.044 0.000 2.284 245 V HA 0.366 4.487 4.120 0.001 0.000 0.260 245 V C 0.516 176.624 176.094 0.025 0.000 1.084 245 V CA -0.410 61.908 62.300 0.030 0.000 0.894 245 V CB 0.555 32.400 31.823 0.037 0.000 1.119 245 V HN 0.872 nan 8.190 nan 0.000 0.484 246 S N 3.803 119.513 115.700 0.017 0.000 2.451 246 S HA 0.580 5.051 4.470 0.001 0.000 0.301 246 S C 0.386 174.991 174.600 0.010 0.000 1.116 246 S CA -0.474 57.734 58.200 0.015 0.000 1.093 246 S CB 1.334 64.542 63.200 0.014 0.000 1.017 246 S HN 0.682 nan 8.310 nan 0.000 0.482 247 S N 0.000 115.706 115.700 0.010 0.000 2.498 247 S HA 0.000 4.471 4.470 0.001 0.000 0.327 247 S CA 0.000 58.204 58.200 0.006 0.000 1.107 247 S CB 0.000 63.205 63.200 0.008 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517