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 3dhi_1_B DATA FIRST_RESID 2 DATA SEQUENCE SFESKKPMRT WSHLAEMRKK PSEYDIVSRK LHYSTNNPDS PWELSPDSPM DATA SEQUENCE NLWYKQYRNA SPLKHDNWDA FTDPDQLVYR TYNLMQDGQE SYVQSLFDQF DATA SEQUENCE NEREHDQMVR EGWEHTMARC YSPLRYLFHC LQMSSAYVQQ MAPASTISNC DATA SEQUENCE CILQTADSLR WLTHTAYRTH ELSLTYPDAG LGEHERELWE KEPGWQGLRE DATA SEQUENCE LMEKQLTAFD WGEAFVSLNL VVKPMIVESI FKPLQQQAWE NNDTLLPLLI DATA SEQUENCE DSQLKDAERH SRWSKALVKH ALENPDNHAV IEGWIEKWRP LADRAAEAYL DATA SEQUENCE SMLSSD 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.674 174.600 0.124 0.000 1.055 2 S CA 0.000 58.209 58.200 0.014 0.000 1.107 2 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 3 F N 2.493 122.445 119.950 0.004 0.000 2.057 3 F HA -0.118 4.410 4.527 0.002 0.000 0.427 3 F C 0.086 175.889 175.800 0.005 0.000 1.188 3 F CA 0.847 58.849 58.000 0.004 0.000 1.377 3 F CB -0.121 38.881 39.000 0.004 0.000 2.196 3 F HN 0.431 nan 8.300 nan 0.000 0.728 4 E N 1.657 122.012 120.200 0.258 0.000 2.374 4 E HA 0.406 4.755 4.350 -0.002 0.000 0.260 4 E C -0.517 176.154 176.600 0.118 0.000 1.101 4 E CA -0.572 55.914 56.400 0.142 0.000 0.907 4 E CB 1.036 30.800 29.700 0.106 0.000 1.014 4 E HN 0.343 nan 8.360 nan 0.000 0.427 5 S N 1.341 117.084 115.700 0.071 0.000 2.422 5 S HA 0.251 4.720 4.470 -0.002 0.000 0.308 5 S C -0.472 174.152 174.600 0.041 0.000 1.097 5 S CA -0.598 57.630 58.200 0.046 0.000 1.099 5 S CB 0.506 63.725 63.200 0.032 0.000 0.976 5 S HN 0.251 nan 8.310 nan 0.000 0.471 6 K N 2.289 122.712 120.400 0.038 0.000 2.328 6 K HA 0.393 4.711 4.320 -0.002 0.000 0.246 6 K C -0.362 176.252 176.600 0.023 0.000 0.955 6 K CA -1.045 55.262 56.287 0.034 0.000 0.817 6 K CB 1.918 34.444 32.500 0.044 0.000 1.208 6 K HN 0.553 nan 8.250 nan 0.000 0.432 7 K N 1.145 121.557 120.400 0.020 0.000 2.090 7 K HA 0.428 4.747 4.320 -0.002 0.000 0.250 7 K C -2.349 174.259 176.600 0.013 0.000 1.004 7 K CA -1.467 54.828 56.287 0.013 0.000 0.919 7 K CB -0.024 32.481 32.500 0.008 0.000 1.045 7 K HN 0.176 nan 8.250 nan 0.000 0.471 8 P HA 0.066 nan 4.420 nan 0.000 0.269 8 P C -0.819 176.482 177.300 0.001 0.000 1.215 8 P CA 0.096 63.200 63.100 0.006 0.000 0.780 8 P CB 0.451 32.150 31.700 -0.002 0.000 0.898 9 M N 1.446 121.048 119.600 0.003 0.000 2.478 9 M HA 0.323 4.802 4.480 -0.002 0.000 0.327 9 M C 1.693 177.967 176.300 -0.043 0.000 1.187 9 M CA -0.504 54.791 55.300 -0.009 0.000 1.022 9 M CB 1.713 34.321 32.600 0.013 0.000 1.629 9 M HN 0.343 nan 8.290 nan 0.000 0.461 10 R N -0.392 120.071 120.500 -0.061 0.000 2.236 10 R HA 0.103 4.442 4.340 -0.002 0.000 0.208 10 R C 0.518 176.720 176.300 -0.163 0.000 1.036 10 R CA 0.801 56.845 56.100 -0.094 0.000 1.001 10 R CB 0.155 30.408 30.300 -0.078 0.000 0.896 10 R HN 0.691 nan 8.270 nan 0.000 0.464 11 T N -1.388 113.060 114.554 -0.177 0.000 2.626 11 T HA 0.300 4.649 4.350 -0.002 0.000 0.299 11 T C -1.543 173.036 174.700 -0.201 0.000 1.181 11 T CA -0.915 60.992 62.100 -0.322 0.000 1.053 11 T CB 0.249 68.946 68.868 -0.284 0.000 1.566 11 T HN 0.318 nan 8.240 nan 0.000 0.486 12 W N 1.943 123.208 121.300 -0.058 0.000 2.170 12 W HA 0.217 4.875 4.660 -0.003 0.000 0.342 12 W C 2.125 178.628 176.519 -0.027 0.000 1.294 12 W CA -0.049 57.288 57.345 -0.013 0.000 1.246 12 W CB 0.375 29.866 29.460 0.051 0.000 1.156 12 W HN 0.851 nan 8.180 nan 0.000 0.572 13 S N 0.406 116.295 115.700 0.315 0.000 2.387 13 S HA -0.381 4.088 4.470 -0.002 0.000 0.230 13 S C 1.438 176.145 174.600 0.178 0.000 1.035 13 S CA 1.910 60.223 58.200 0.188 0.000 1.014 13 S CB -0.934 62.366 63.200 0.166 0.000 0.836 13 S HN 0.764 nan 8.310 nan 0.000 0.466 14 H N 0.698 119.856 119.070 0.147 0.000 2.524 14 H HA 0.304 4.858 4.556 -0.003 0.000 0.282 14 H C 1.565 176.958 175.328 0.109 0.000 1.016 14 H CA 0.995 57.106 56.048 0.104 0.000 1.270 14 H CB -0.306 29.498 29.762 0.072 0.000 1.394 14 H HN 0.416 nan 8.280 nan 0.000 0.568 15 L N -0.015 121.028 121.223 -0.300 0.000 2.616 15 L HA 0.405 4.743 4.340 -0.002 0.000 0.229 15 L C 2.372 179.190 176.870 -0.086 0.000 1.110 15 L CA 0.333 55.037 54.840 -0.226 0.000 0.884 15 L CB 0.070 41.957 42.059 -0.287 0.000 1.115 15 L HN 0.432 nan 8.230 nan 0.000 0.481 16 A N 0.406 123.205 122.820 -0.035 0.000 2.125 16 A HA -0.154 4.165 4.320 -0.002 0.000 0.219 16 A C 1.718 179.297 177.584 -0.009 0.000 1.156 16 A CA 1.352 53.379 52.037 -0.017 0.000 0.671 16 A CB -0.241 18.766 19.000 0.013 0.000 0.794 16 A HN 0.458 nan 8.150 nan 0.000 0.459 17 E N -0.974 119.226 120.200 0.000 0.000 2.499 17 E HA 0.262 4.611 4.350 -0.002 0.000 0.199 17 E C -0.142 176.461 176.600 0.006 0.000 1.016 17 E CA -0.416 55.988 56.400 0.008 0.000 0.933 17 E CB 0.193 29.905 29.700 0.021 0.000 1.050 17 E HN 0.591 nan 8.360 nan 0.000 0.462 18 M N 0.422 120.018 119.600 -0.007 0.000 2.245 18 M HA 0.133 4.611 4.480 -0.002 0.000 0.330 18 M C 1.256 177.552 176.300 -0.006 0.000 1.098 18 M CA 0.491 55.788 55.300 -0.004 0.000 1.172 18 M CB 0.749 33.339 32.600 -0.016 0.000 1.467 18 M HN 0.040 nan 8.290 nan 0.000 0.454 19 R N 1.126 121.626 120.500 0.000 0.000 2.066 19 R HA 0.057 4.396 4.340 -0.002 0.000 0.224 19 R C 0.258 176.554 176.300 -0.007 0.000 1.122 19 R CA 0.828 56.926 56.100 -0.002 0.000 0.974 19 R CB -0.074 30.228 30.300 0.003 0.000 0.871 19 R HN 0.493 nan 8.270 nan 0.000 0.435 20 K N 1.799 122.196 120.400 -0.006 0.000 2.319 20 K HA 0.018 4.337 4.320 -0.002 0.000 0.265 20 K C -0.074 176.514 176.600 -0.020 0.000 1.000 20 K CA 0.001 56.283 56.287 -0.009 0.000 0.943 20 K CB 0.548 33.045 32.500 -0.003 0.000 0.950 20 K HN -0.117 nan 8.250 nan 0.000 0.485 21 K N 3.614 124.000 120.400 -0.023 0.000 2.416 21 K HA 0.062 4.381 4.320 -0.002 0.000 0.283 21 K C -2.096 174.483 176.600 -0.035 0.000 1.037 21 K CA -1.393 54.872 56.287 -0.036 0.000 0.995 21 K CB 0.378 32.857 32.500 -0.035 0.000 0.938 21 K HN 0.310 nan 8.250 nan 0.000 0.475 22 P HA -0.027 nan 4.420 nan 0.000 0.268 22 P C -0.683 176.601 177.300 -0.025 0.000 1.205 22 P CA -0.271 62.803 63.100 -0.042 0.000 0.771 22 P CB 1.077 32.724 31.700 -0.087 0.000 0.858 23 S N 0.564 116.275 115.700 0.018 0.000 2.645 23 S HA 0.095 4.564 4.470 -0.002 0.000 0.266 23 S C 1.314 175.945 174.600 0.051 0.000 1.258 23 S CA -0.493 57.731 58.200 0.041 0.000 0.990 23 S CB 0.955 64.204 63.200 0.082 0.000 0.967 23 S HN 0.604 nan 8.310 nan 0.000 0.556 24 E N -0.001 120.236 120.200 0.062 0.000 2.070 24 E HA -0.273 4.076 4.350 -0.002 0.000 0.197 24 E C 1.745 178.410 176.600 0.109 0.000 1.004 24 E CA 1.646 58.089 56.400 0.072 0.000 0.805 24 E CB -0.378 29.368 29.700 0.076 0.000 0.744 24 E HN 0.812 nan 8.360 nan 0.000 0.451 25 Y N 2.065 122.377 120.300 0.020 0.000 2.081 25 Y HA -0.300 4.249 4.550 -0.002 0.000 0.280 25 Y C 1.923 177.842 175.900 0.031 0.000 1.163 25 Y CA 2.389 60.500 58.100 0.018 0.000 1.135 25 Y CB -0.308 38.150 38.460 -0.003 0.000 0.970 25 Y HN 0.123 nan 8.280 nan 0.000 0.498 26 D N 0.273 120.718 120.400 0.074 0.000 2.104 26 D HA -0.219 4.419 4.640 -0.002 0.000 0.194 26 D C 2.338 178.658 176.300 0.033 0.000 0.994 26 D CA 2.063 56.066 54.000 0.005 0.000 0.830 26 D CB -0.447 40.388 40.800 0.058 0.000 0.959 26 D HN 0.481 nan 8.370 nan 0.000 0.452 27 I N 0.790 121.402 120.570 0.070 0.000 2.286 27 I HA -0.194 3.975 4.170 -0.002 0.000 0.248 27 I C 2.291 178.598 176.117 0.317 0.000 1.115 27 I CA 0.888 62.309 61.300 0.203 0.000 1.392 27 I CB 0.030 38.057 38.000 0.045 0.000 1.065 27 I HN -0.037 nan 8.210 nan 0.000 0.418 28 V N -4.557 115.418 119.914 0.102 0.000 3.621 28 V HA 0.236 4.354 4.120 -0.002 0.000 0.285 28 V C 1.394 177.443 176.094 -0.075 0.000 1.346 28 V CA 0.661 62.995 62.300 0.057 0.000 1.104 28 V CB 0.486 32.336 31.823 0.045 0.000 0.913 28 V HN 0.224 nan 8.190 nan 0.000 0.432 29 S N -0.438 115.141 115.700 -0.200 0.000 2.575 29 S HA 0.382 4.851 4.470 -0.002 0.000 0.230 29 S C 0.810 175.244 174.600 -0.278 0.000 1.062 29 S CA -0.351 57.643 58.200 -0.344 0.000 0.913 29 S CB 0.324 63.052 63.200 -0.787 0.000 0.837 29 S HN 0.521 nan 8.310 nan 0.000 0.487 30 R N 2.269 122.674 120.500 -0.159 0.000 2.357 30 R HA 0.336 4.674 4.340 -0.002 0.000 0.296 30 R C -0.316 175.923 176.300 -0.101 0.000 1.052 30 R CA -0.272 55.794 56.100 -0.058 0.000 0.988 30 R CB 0.325 30.704 30.300 0.131 0.000 1.025 30 R HN 0.133 nan 8.270 nan 0.000 0.469 31 K N 2.661 122.963 120.400 -0.162 0.000 3.419 31 K HA -0.177 4.142 4.320 -0.002 0.000 0.272 31 K C -0.169 176.260 176.600 -0.285 0.000 0.973 31 K CA 0.196 56.340 56.287 -0.239 0.000 0.749 31 K CB -0.690 31.613 32.500 -0.329 0.000 1.403 31 K HN 0.627 nan 8.250 nan 0.000 0.456 32 L N 0.397 121.462 121.223 -0.265 0.000 2.701 32 L HA 0.130 4.469 4.340 -0.002 0.000 0.238 32 L C 0.503 177.308 176.870 -0.107 0.000 1.106 32 L CA -0.492 54.227 54.840 -0.202 0.000 0.898 32 L CB 0.162 42.096 42.059 -0.208 0.000 1.188 32 L HN 0.255 nan 8.230 nan 0.000 0.508 33 H N 0.967 119.929 119.070 -0.181 0.000 3.067 33 H HA 0.044 4.598 4.556 -0.002 0.000 0.265 33 H C 0.608 175.760 175.328 -0.294 0.000 1.234 33 H CA -0.573 55.298 56.048 -0.295 0.000 1.452 33 H CB -0.002 29.587 29.762 -0.288 0.000 1.527 33 H HN 0.233 nan 8.280 nan 0.000 0.486 34 Y N 0.618 120.891 120.300 -0.044 0.000 2.509 34 Y HA -0.118 4.431 4.550 -0.003 0.000 0.293 34 Y C 1.918 177.695 175.900 -0.204 0.000 1.133 34 Y CA 0.515 58.550 58.100 -0.107 0.000 1.283 34 Y CB -0.357 38.053 38.460 -0.082 0.000 1.001 34 Y HN 0.365 nan 8.280 nan 0.000 0.555 35 S N -0.284 114.980 115.700 -0.726 0.000 2.547 35 S HA -0.136 4.333 4.470 -0.002 0.000 0.235 35 S C 1.534 175.809 174.600 -0.541 0.000 0.980 35 S CA 0.864 58.520 58.200 -0.907 0.000 0.941 35 S CB -1.196 60.901 63.200 -1.838 0.000 0.763 35 S HN 0.673 nan 8.310 nan 0.000 0.532 36 T N -1.413 112.958 114.554 -0.304 0.000 3.086 36 T HA 0.236 4.585 4.350 -0.002 0.000 0.250 36 T C 1.320 175.971 174.700 -0.083 0.000 1.074 36 T CA -0.115 61.889 62.100 -0.159 0.000 0.988 36 T CB -0.273 68.550 68.868 -0.076 0.000 0.988 36 T HN 0.221 nan 8.240 nan 0.000 0.530 37 N N 2.418 121.073 118.700 -0.076 0.000 2.216 37 N HA -0.000 4.738 4.740 -0.002 0.000 0.183 37 N C 0.433 175.928 175.510 -0.025 0.000 1.017 37 N CA 0.817 53.850 53.050 -0.028 0.000 0.861 37 N CB -0.267 38.218 38.487 -0.003 0.000 0.986 37 N HN 0.409 nan 8.380 nan 0.000 0.428 38 N N 0.598 119.271 118.700 -0.046 0.000 2.564 38 N HA 0.246 4.984 4.740 -0.002 0.000 0.248 38 N C -2.170 173.316 175.510 -0.040 0.000 0.986 38 N CA -1.997 51.034 53.050 -0.032 0.000 0.921 38 N CB 1.784 40.257 38.487 -0.024 0.000 1.136 38 N HN -0.156 nan 8.380 nan 0.000 0.509 39 P HA -0.084 nan 4.420 nan 0.000 0.218 39 P C 0.538 177.836 177.300 -0.003 0.000 1.148 39 P CA 1.078 64.174 63.100 -0.006 0.000 0.822 39 P CB 0.443 32.151 31.700 0.013 0.000 0.784 40 D N -1.673 118.727 120.400 0.000 0.000 2.289 40 D HA -0.002 4.636 4.640 -0.002 0.000 0.207 40 D C -0.172 176.135 176.300 0.011 0.000 0.966 40 D CA 0.691 54.697 54.000 0.011 0.000 0.868 40 D CB 0.065 40.873 40.800 0.014 0.000 0.943 40 D HN -0.093 nan 8.370 nan 0.000 0.514 41 S N 0.176 115.871 115.700 -0.008 0.000 2.293 41 S HA 0.236 4.704 4.470 -0.002 0.000 0.154 41 S C -2.136 172.417 174.600 -0.079 0.000 1.602 41 S CA -0.930 57.267 58.200 -0.006 0.000 1.260 41 S CB 1.723 64.934 63.200 0.019 0.000 1.270 41 S HN 0.002 nan 8.310 nan 0.000 0.416 42 P HA -0.106 nan 4.420 nan 0.000 0.216 42 P C -0.220 176.713 177.300 -0.611 0.000 1.157 42 P CA 1.383 64.180 63.100 -0.504 0.000 0.880 42 P CB 0.169 31.454 31.700 -0.692 0.000 0.791 43 W N -1.230 120.030 121.300 -0.067 0.000 2.516 43 W HA 0.371 5.030 4.660 -0.001 0.000 0.343 43 W C 0.677 177.198 176.519 0.003 0.000 1.094 43 W CA -0.855 56.465 57.345 -0.041 0.000 1.250 43 W CB 0.404 29.798 29.460 -0.110 0.000 1.308 43 W HN -0.275 nan 8.180 nan 0.000 0.588 44 E N 2.563 122.935 120.200 0.286 0.000 2.148 44 E HA 0.286 4.634 4.350 -0.002 0.000 0.308 44 E C -1.006 175.657 176.600 0.105 0.000 1.278 44 E CA 0.343 56.827 56.400 0.141 0.000 1.368 44 E CB -0.706 29.052 29.700 0.096 0.000 1.229 44 E HN 0.382 nan 8.360 nan 0.000 0.494 45 L N -0.581 120.708 121.223 0.109 0.000 2.332 45 L HA 0.430 4.769 4.340 -0.002 0.000 0.242 45 L C 0.078 176.988 176.870 0.067 0.000 1.127 45 L CA -1.510 53.377 54.840 0.078 0.000 0.948 45 L CB 1.129 43.241 42.059 0.088 0.000 1.553 45 L HN -0.093 nan 8.230 nan 0.000 0.419 46 S N 0.584 116.317 115.700 0.055 0.000 2.546 46 S HA 0.085 4.554 4.470 -0.002 0.000 0.290 46 S C -1.756 172.883 174.600 0.065 0.000 1.290 46 S CA -0.839 57.391 58.200 0.050 0.000 1.069 46 S CB 0.730 63.955 63.200 0.042 0.000 0.846 46 S HN 0.273 nan 8.310 nan 0.000 0.495 47 P HA -0.113 nan 4.420 nan 0.000 0.218 47 P C 0.439 177.781 177.300 0.071 0.000 1.146 47 P CA 1.149 64.285 63.100 0.059 0.000 0.813 47 P CB -0.003 31.722 31.700 0.042 0.000 0.778 48 D N -1.807 118.632 120.400 0.066 0.000 2.525 48 D HA 0.029 4.668 4.640 -0.002 0.000 0.229 48 D C -0.083 176.266 176.300 0.082 0.000 1.202 48 D CA -0.172 53.872 54.000 0.072 0.000 0.828 48 D CB -0.323 40.510 40.800 0.055 0.000 1.008 48 D HN 0.084 nan 8.370 nan 0.000 0.493 49 S N 0.374 116.128 115.700 0.090 0.000 2.573 49 S HA 0.106 4.575 4.470 -0.002 0.000 0.277 49 S C -1.457 173.214 174.600 0.118 0.000 1.346 49 S CA -0.637 57.615 58.200 0.087 0.000 1.034 49 S CB 1.438 64.688 63.200 0.082 0.000 0.879 49 S HN -0.167 nan 8.310 nan 0.000 0.528 50 P HA -0.136 nan 4.420 nan 0.000 0.215 50 P C 1.560 178.994 177.300 0.223 0.000 1.157 50 P CA 1.148 64.333 63.100 0.141 0.000 0.874 50 P CB -0.058 31.695 31.700 0.088 0.000 0.790 51 M N -1.044 118.664 119.600 0.180 0.000 2.229 51 M HA -0.066 4.413 4.480 -0.002 0.000 0.264 51 M C 1.556 178.152 176.300 0.494 0.000 1.063 51 M CA 1.537 57.007 55.300 0.283 0.000 1.114 51 M CB -1.026 31.588 32.600 0.024 0.000 1.387 51 M HN -0.208 nan 8.290 nan 0.000 0.420 52 N N 0.024 118.950 118.700 0.376 0.000 2.120 52 N HA -0.088 4.650 4.740 -0.002 0.000 0.188 52 N C 1.672 177.360 175.510 0.298 0.000 1.024 52 N CA 1.399 54.653 53.050 0.340 0.000 0.852 52 N CB -0.402 38.215 38.487 0.217 0.000 1.003 52 N HN 0.397 nan 8.380 nan 0.000 0.424 53 L N -0.592 120.787 121.223 0.260 0.000 2.046 53 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 53 L C 2.452 179.469 176.870 0.244 0.000 1.077 53 L CA 0.855 55.815 54.840 0.199 0.000 0.747 53 L CB -0.402 41.750 42.059 0.155 0.000 0.896 53 L HN 0.359 nan 8.230 nan 0.000 0.432 54 W N 0.454 121.878 121.300 0.207 0.000 2.335 54 W HA -0.280 4.379 4.660 -0.002 0.000 0.311 54 W C 2.395 179.073 176.519 0.265 0.000 1.213 54 W CA 1.730 59.233 57.345 0.263 0.000 1.274 54 W CB -0.467 29.178 29.460 0.309 0.000 1.148 54 W HN 0.143 nan 8.180 nan 0.000 0.498 55 Y N 0.775 121.339 120.300 0.440 0.000 2.263 55 Y HA -0.122 4.427 4.550 -0.002 0.000 0.292 55 Y C 2.613 178.573 175.900 0.100 0.000 1.130 55 Y CA 1.949 60.217 58.100 0.280 0.000 1.179 55 Y CB -0.750 37.840 38.460 0.216 0.000 0.998 55 Y HN -0.117 nan 8.280 nan 0.000 0.532 56 K N -0.121 120.402 120.400 0.206 0.000 2.097 56 K HA -0.252 4.066 4.320 -0.002 0.000 0.206 56 K C 2.147 178.742 176.600 -0.008 0.000 1.049 56 K CA 1.628 57.964 56.287 0.082 0.000 0.933 56 K CB -0.150 32.388 32.500 0.064 0.000 0.717 56 K HN 0.385 nan 8.250 nan 0.000 0.442 57 Q N -0.381 119.343 119.800 -0.127 0.000 2.049 57 Q HA -0.139 4.200 4.340 -0.002 0.000 0.198 57 Q C 1.221 177.002 176.000 -0.364 0.000 0.971 57 Q CA 1.446 57.035 55.803 -0.357 0.000 0.833 57 Q CB 0.150 28.470 28.738 -0.697 0.000 0.896 57 Q HN 0.326 nan 8.270 nan 0.000 0.434 58 Y N -0.850 119.355 120.300 -0.160 0.000 2.497 58 Y HA 0.217 4.766 4.550 -0.002 0.000 0.265 58 Y C 2.094 178.015 175.900 0.036 0.000 1.111 58 Y CA 0.251 58.268 58.100 -0.139 0.000 1.288 58 Y CB 0.329 38.559 38.460 -0.384 0.000 1.082 58 Y HN 0.051 nan 8.280 nan 0.000 0.536 59 R N -0.071 120.522 120.500 0.155 0.000 2.049 59 R HA 0.015 4.353 4.340 -0.002 0.000 0.202 59 R C 1.462 177.910 176.300 0.246 0.000 1.306 59 R CA 0.766 56.995 56.100 0.215 0.000 1.107 59 R CB -0.111 30.187 30.300 -0.002 0.000 0.996 59 R HN 0.099 nan 8.270 nan 0.000 0.469 60 N N 1.242 120.030 118.700 0.148 0.000 2.149 60 N HA -0.133 4.606 4.740 -0.002 0.000 0.188 60 N C 1.214 176.823 175.510 0.164 0.000 1.019 60 N CA 1.746 54.882 53.050 0.143 0.000 0.857 60 N CB -0.237 38.303 38.487 0.089 0.000 0.997 60 N HN 0.339 nan 8.380 nan 0.000 0.426 61 A N -0.300 122.595 122.820 0.125 0.000 2.278 61 A HA 0.154 4.473 4.320 -0.002 0.000 0.212 61 A C 0.918 178.594 177.584 0.155 0.000 1.213 61 A CA -0.227 51.873 52.037 0.105 0.000 0.840 61 A CB -0.208 18.808 19.000 0.028 0.000 0.866 61 A HN 0.167 nan 8.150 nan 0.000 0.489 62 S N 1.059 116.902 115.700 0.238 0.000 2.552 62 S HA 0.189 4.657 4.470 -0.002 0.000 0.289 62 S C -0.947 173.809 174.600 0.260 0.000 1.304 62 S CA -0.798 57.563 58.200 0.268 0.000 1.063 62 S CB 0.685 64.052 63.200 0.278 0.000 0.848 62 S HN 0.328 nan 8.310 nan 0.000 0.499 63 P HA 0.012 nan 4.420 nan 0.000 0.226 63 P C 0.241 177.629 177.300 0.147 0.000 1.153 63 P CA 0.224 63.405 63.100 0.136 0.000 0.777 63 P CB -0.024 31.686 31.700 0.016 0.000 0.794 64 L N 0.960 122.339 121.223 0.259 0.000 2.325 64 L HA 0.186 4.525 4.340 -0.002 0.000 0.284 64 L C 0.127 177.365 176.870 0.614 0.000 1.089 64 L CA 0.397 55.449 54.840 0.353 0.000 0.836 64 L CB -0.304 41.939 42.059 0.306 0.000 1.184 64 L HN -0.204 nan 8.230 nan 0.000 0.444 65 K N 4.186 124.886 120.400 0.500 0.000 2.371 65 K HA 0.518 4.836 4.320 -0.002 0.000 0.251 65 K C -1.354 175.297 176.600 0.086 0.000 0.934 65 K CA -0.996 55.539 56.287 0.413 0.000 0.798 65 K CB 2.177 34.800 32.500 0.205 0.000 1.204 65 K HN 0.517 nan 8.250 nan 0.000 0.427 66 H N 1.838 120.688 119.070 -0.368 0.000 3.038 66 H HA 0.034 4.589 4.556 -0.002 0.000 0.362 66 H C -0.733 174.284 175.328 -0.519 0.000 1.167 66 H CA -0.475 55.103 56.048 -0.783 0.000 1.197 66 H CB 1.986 30.654 29.762 -1.823 0.000 1.840 66 H HN 0.813 nan 8.280 nan 0.000 0.540 67 D N 1.521 121.729 120.400 -0.320 0.000 2.355 67 D HA -0.073 4.565 4.640 -0.002 0.000 0.218 67 D C 0.131 176.466 176.300 0.059 0.000 1.004 67 D CA 0.319 54.263 54.000 -0.093 0.000 0.880 67 D CB 0.400 41.130 40.800 -0.118 0.000 0.911 67 D HN 0.220 nan 8.370 nan 0.000 0.528 68 N N -0.438 118.419 118.700 0.261 0.000 2.697 68 N HA 0.097 4.836 4.740 -0.002 0.000 0.253 68 N C -0.444 175.228 175.510 0.269 0.000 1.604 68 N CA -0.581 52.626 53.050 0.262 0.000 0.772 68 N CB -0.457 38.180 38.487 0.251 0.000 1.267 68 N HN 0.059 nan 8.380 nan 0.000 0.510 69 W N 0.289 121.730 121.300 0.235 0.000 2.364 69 W HA -0.056 4.604 4.660 -0.001 0.000 0.281 69 W C 1.509 178.050 176.519 0.036 0.000 1.219 69 W CA 0.213 57.620 57.345 0.103 0.000 1.220 69 W CB 0.324 29.796 29.460 0.019 0.000 1.127 69 W HN 0.310 nan 8.180 nan 0.000 0.556 70 D N -0.013 120.542 120.400 0.258 0.000 2.263 70 D HA -0.121 4.518 4.640 -0.002 0.000 0.208 70 D C 2.074 178.439 176.300 0.109 0.000 0.971 70 D CA 1.377 55.459 54.000 0.135 0.000 0.867 70 D CB -0.258 40.595 40.800 0.087 0.000 0.929 70 D HN 0.176 nan 8.370 nan 0.000 0.492 71 A N 0.524 123.422 122.820 0.132 0.000 2.206 71 A HA -0.051 4.267 4.320 -0.002 0.000 0.211 71 A C 0.819 178.346 177.584 -0.094 0.000 1.158 71 A CA -0.326 51.767 52.037 0.094 0.000 0.761 71 A CB -0.606 18.534 19.000 0.233 0.000 0.801 71 A HN 0.153 nan 8.150 nan 0.000 0.473 72 F N 1.711 121.384 119.950 -0.462 0.000 2.629 72 F HA 0.273 4.798 4.527 -0.003 0.000 0.377 72 F C -0.024 175.718 175.800 -0.097 0.000 1.101 72 F CA 0.801 58.519 58.000 -0.470 0.000 1.301 72 F CB 0.432 39.236 39.000 -0.328 0.000 1.062 72 F HN -0.052 nan 8.300 nan 0.000 0.583 73 T N 6.031 119.902 114.554 -1.138 0.000 2.841 73 T HA 0.120 4.468 4.350 -0.002 0.000 0.285 73 T C -1.109 172.938 174.700 -1.089 0.000 0.991 73 T CA -0.656 60.987 62.100 -0.761 0.000 0.966 73 T CB 0.933 69.612 68.868 -0.315 0.000 0.962 73 T HN 0.578 nan 8.240 nan 0.000 0.438 74 D N 4.082 124.090 120.400 -0.653 0.000 2.472 74 D HA 0.072 4.711 4.640 -0.002 0.000 0.248 74 D C -1.323 174.796 176.300 -0.302 0.000 1.174 74 D CA -1.739 52.071 54.000 -0.317 0.000 0.883 74 D CB 1.247 41.957 40.800 -0.151 0.000 1.149 74 D HN 0.100 nan 8.370 nan 0.000 0.488 75 P HA -0.095 nan 4.420 nan 0.000 0.219 75 P C 0.422 177.664 177.300 -0.097 0.000 1.146 75 P CA 0.919 63.979 63.100 -0.068 0.000 0.808 75 P CB 0.311 32.044 31.700 0.055 0.000 0.779 76 D N -1.295 119.062 120.400 -0.072 0.000 2.350 76 D HA 0.003 4.642 4.640 -0.002 0.000 0.213 76 D C 0.502 176.697 176.300 -0.175 0.000 1.031 76 D CA 0.225 54.185 54.000 -0.067 0.000 0.861 76 D CB -0.191 40.627 40.800 0.029 0.000 0.926 76 D HN 0.187 nan 8.370 nan 0.000 0.520 77 Q N 0.260 119.815 119.800 -0.409 0.000 2.434 77 Q HA -0.199 4.140 4.340 -0.002 0.000 0.299 77 Q C -0.329 175.495 176.000 -0.292 0.000 1.286 77 Q CA 0.266 55.559 55.803 -0.851 0.000 0.872 77 Q CB -1.637 26.668 28.738 -0.722 0.000 1.193 77 Q HN 0.420 nan 8.270 nan 0.000 0.466 78 L N 0.611 121.800 121.223 -0.056 0.000 2.380 78 L HA 0.324 4.663 4.340 -0.002 0.000 0.273 78 L C 0.785 177.805 176.870 0.251 0.000 1.138 78 L CA -0.346 54.567 54.840 0.122 0.000 0.832 78 L CB 0.688 42.834 42.059 0.145 0.000 1.124 78 L HN 0.101 nan 8.230 nan 0.000 0.454 79 V N 0.389 120.436 119.914 0.220 0.000 3.166 79 V HA 0.261 4.380 4.120 -0.002 0.000 0.317 79 V C 0.712 176.928 176.094 0.204 0.000 1.136 79 V CA -0.645 61.779 62.300 0.205 0.000 1.035 79 V CB 1.309 33.245 31.823 0.189 0.000 1.110 79 V HN 0.711 nan 8.190 nan 0.000 0.450 80 Y N 0.855 121.191 120.300 0.061 0.000 2.102 80 Y HA -0.225 4.324 4.550 -0.002 0.000 0.280 80 Y C 2.876 178.850 175.900 0.123 0.000 1.178 80 Y CA 2.906 61.045 58.100 0.066 0.000 1.146 80 Y CB -0.074 38.398 38.460 0.020 0.000 0.968 80 Y HN 0.802 nan 8.280 nan 0.000 0.504 81 R N -0.376 120.264 120.500 0.234 0.000 2.083 81 R HA -0.176 4.163 4.340 -0.002 0.000 0.237 81 R C 2.179 178.508 176.300 0.049 0.000 1.137 81 R CA 2.352 58.529 56.100 0.128 0.000 0.951 81 R CB -0.605 29.783 30.300 0.146 0.000 0.851 81 R HN 0.577 nan 8.270 nan 0.000 0.434 82 T N -2.365 112.237 114.554 0.080 0.000 2.985 82 T HA -0.131 4.217 4.350 -0.002 0.000 0.266 82 T C 1.756 176.478 174.700 0.038 0.000 1.076 82 T CA 0.770 62.900 62.100 0.050 0.000 1.135 82 T CB -0.477 68.427 68.868 0.061 0.000 0.890 82 T HN 0.408 nan 8.240 nan 0.000 0.480 83 Y N 2.755 123.020 120.300 -0.058 0.000 2.145 83 Y HA -0.095 4.454 4.550 -0.002 0.000 0.286 83 Y C 2.078 177.903 175.900 -0.125 0.000 1.145 83 Y CA 1.707 59.758 58.100 -0.082 0.000 1.148 83 Y CB -0.694 37.709 38.460 -0.095 0.000 0.981 83 Y HN 0.258 nan 8.280 nan 0.000 0.507 84 N N -0.096 118.548 118.700 -0.093 0.000 2.244 84 N HA -0.170 4.569 4.740 -0.002 0.000 0.183 84 N C 1.765 177.179 175.510 -0.161 0.000 1.016 84 N CA 1.156 54.099 53.050 -0.179 0.000 0.866 84 N CB -0.173 38.187 38.487 -0.211 0.000 0.980 84 N HN 0.334 nan 8.380 nan 0.000 0.430 85 L N 0.588 121.744 121.223 -0.111 0.000 1.994 85 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 85 L C 2.580 179.380 176.870 -0.116 0.000 1.071 85 L CA 1.083 55.873 54.840 -0.084 0.000 0.745 85 L CB -0.355 41.676 42.059 -0.047 0.000 0.892 85 L HN 0.310 nan 8.230 nan 0.000 0.431 86 M N -0.811 118.699 119.600 -0.150 0.000 2.065 86 M HA -0.252 4.226 4.480 -0.002 0.000 0.259 86 M C 2.343 178.515 176.300 -0.214 0.000 1.069 86 M CA 1.774 56.973 55.300 -0.168 0.000 1.110 86 M CB -0.074 32.422 32.600 -0.172 0.000 1.328 86 M HN 0.203 nan 8.290 nan 0.000 0.405 87 Q N -0.123 119.464 119.800 -0.356 0.000 2.230 87 Q HA -0.156 4.183 4.340 -0.002 0.000 0.202 87 Q C 1.573 177.468 176.000 -0.175 0.000 0.963 87 Q CA 1.536 57.140 55.803 -0.331 0.000 0.866 87 Q CB -0.599 27.782 28.738 -0.596 0.000 0.931 87 Q HN 0.625 nan 8.270 nan 0.000 0.452 88 D N 0.113 120.424 120.400 -0.149 0.000 2.178 88 D HA -0.099 4.540 4.640 -0.002 0.000 0.202 88 D C 1.854 178.119 176.300 -0.058 0.000 0.974 88 D CA 1.390 55.341 54.000 -0.082 0.000 0.841 88 D CB -0.235 40.526 40.800 -0.065 0.000 0.953 88 D HN 0.292 nan 8.370 nan 0.000 0.478 89 G N -0.220 108.539 108.800 -0.069 0.000 2.433 89 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.216 89 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.216 89 G C 1.620 176.508 174.900 -0.021 0.000 1.186 89 G CA 0.463 45.535 45.100 -0.048 0.000 0.779 89 G HN 0.201 nan 8.290 nan 0.000 0.543 90 Q N -0.098 119.678 119.800 -0.039 0.000 2.119 90 Q HA -0.052 4.287 4.340 -0.002 0.000 0.201 90 Q C 2.427 178.467 176.000 0.066 0.000 0.972 90 Q CA 1.355 57.170 55.803 0.020 0.000 0.847 90 Q CB -0.131 28.599 28.738 -0.012 0.000 0.903 90 Q HN 0.526 nan 8.270 nan 0.000 0.433 91 E N 0.349 120.554 120.200 0.008 0.000 2.112 91 E HA -0.091 4.258 4.350 -0.002 0.000 0.190 91 E C 1.917 178.485 176.600 -0.053 0.000 0.979 91 E CA 1.306 57.703 56.400 -0.005 0.000 0.814 91 E CB -0.049 29.651 29.700 0.001 0.000 0.762 91 E HN 0.288 nan 8.360 nan 0.000 0.460 92 S N -0.548 115.137 115.700 -0.026 0.000 2.382 92 S HA -0.221 4.248 4.470 -0.002 0.000 0.228 92 S C 2.158 176.740 174.600 -0.030 0.000 1.027 92 S CA 1.092 59.274 58.200 -0.031 0.000 0.991 92 S CB -0.838 62.357 63.200 -0.007 0.000 0.823 92 S HN 0.485 nan 8.310 nan 0.000 0.469 93 Y N 2.611 122.838 120.300 -0.121 0.000 2.145 93 Y HA -0.067 4.482 4.550 -0.002 0.000 0.286 93 Y C 2.264 178.035 175.900 -0.215 0.000 1.145 93 Y CA 1.497 59.519 58.100 -0.131 0.000 1.148 93 Y CB -0.744 37.649 38.460 -0.112 0.000 0.981 93 Y HN 0.124 nan 8.280 nan 0.000 0.507 94 V N 1.053 120.685 119.914 -0.470 0.000 2.343 94 V HA -0.304 3.814 4.120 -0.002 0.000 0.247 94 V C 2.419 177.924 176.094 -0.981 0.000 1.051 94 V CA 2.194 63.997 62.300 -0.829 0.000 1.036 94 V CB -0.684 30.715 31.823 -0.707 0.000 0.654 94 V HN 0.456 nan 8.190 nan 0.000 0.451 95 Q N -0.330 119.106 119.800 -0.606 0.000 2.124 95 Q HA -0.133 4.205 4.340 -0.002 0.000 0.202 95 Q C 2.496 178.357 176.000 -0.232 0.000 0.977 95 Q CA 1.773 57.325 55.803 -0.418 0.000 0.850 95 Q CB -0.526 28.097 28.738 -0.192 0.000 0.901 95 Q HN 0.620 nan 8.270 nan 0.000 0.429 96 S N 1.050 116.624 115.700 -0.210 0.000 2.383 96 S HA -0.042 4.427 4.470 -0.002 0.000 0.227 96 S C 2.117 176.667 174.600 -0.083 0.000 1.026 96 S CA 0.623 58.763 58.200 -0.100 0.000 0.981 96 S CB -0.180 62.985 63.200 -0.059 0.000 0.818 96 S HN 0.264 nan 8.310 nan 0.000 0.472 97 L N 0.307 121.373 121.223 -0.261 0.000 2.012 97 L HA -0.135 4.204 4.340 -0.002 0.000 0.210 97 L C 2.195 179.138 176.870 0.122 0.000 1.073 97 L CA 1.560 56.315 54.840 -0.141 0.000 0.748 97 L CB -0.665 41.075 42.059 -0.531 0.000 0.891 97 L HN 0.337 nan 8.230 nan 0.000 0.431 98 F N 0.012 119.901 119.950 -0.101 0.000 2.095 98 F HA -0.325 4.200 4.527 -0.002 0.000 0.298 98 F C 2.542 178.408 175.800 0.110 0.000 1.104 98 F CA 0.980 58.980 58.000 0.000 0.000 1.232 98 F CB -0.321 38.645 39.000 -0.056 0.000 0.987 98 F HN 0.230 nan 8.300 nan 0.000 0.475 99 D N 0.443 121.004 120.400 0.268 0.000 2.092 99 D HA -0.245 4.393 4.640 -0.002 0.000 0.193 99 D C 2.010 178.417 176.300 0.178 0.000 0.994 99 D CA 1.621 55.737 54.000 0.194 0.000 0.828 99 D CB -0.334 40.538 40.800 0.119 0.000 0.963 99 D HN 0.184 nan 8.370 nan 0.000 0.450 100 Q N -0.564 119.343 119.800 0.179 0.000 2.050 100 Q HA -0.086 4.252 4.340 -0.002 0.000 0.202 100 Q C 2.159 178.227 176.000 0.114 0.000 0.980 100 Q CA 1.588 57.465 55.803 0.123 0.000 0.840 100 Q CB -0.916 27.891 28.738 0.116 0.000 0.898 100 Q HN 0.413 nan 8.270 nan 0.000 0.424 101 F N 0.189 120.171 119.950 0.053 0.000 2.234 101 F HA -0.042 4.484 4.527 -0.002 0.000 0.299 101 F C 2.153 178.013 175.800 0.101 0.000 1.087 101 F CA 1.170 59.206 58.000 0.061 0.000 1.340 101 F CB -0.314 38.668 39.000 -0.029 0.000 1.031 101 F HN 0.317 nan 8.300 nan 0.000 0.500 102 N N 0.231 119.094 118.700 0.270 0.000 2.120 102 N HA -0.192 4.547 4.740 -0.002 0.000 0.188 102 N C 1.792 177.371 175.510 0.114 0.000 1.024 102 N CA 1.313 54.472 53.050 0.181 0.000 0.852 102 N CB -0.046 38.546 38.487 0.174 0.000 1.003 102 N HN 0.022 nan 8.380 nan 0.000 0.424 103 E N 0.242 120.498 120.200 0.094 0.000 2.118 103 E HA -0.136 4.213 4.350 -0.002 0.000 0.195 103 E C 1.391 178.004 176.600 0.022 0.000 0.992 103 E CA 0.842 57.271 56.400 0.048 0.000 0.804 103 E CB -0.069 29.651 29.700 0.034 0.000 0.741 103 E HN 0.362 nan 8.360 nan 0.000 0.458 104 R N 0.702 121.206 120.500 0.008 0.000 2.310 104 R HA 0.047 4.386 4.340 -0.002 0.000 0.202 104 R C -0.018 176.293 176.300 0.020 0.000 0.933 104 R CA -0.018 56.069 56.100 -0.022 0.000 1.054 104 R CB -0.326 29.907 30.300 -0.112 0.000 0.985 104 R HN 0.290 nan 8.270 nan 0.000 0.489 105 E N -0.141 120.095 120.200 0.060 0.000 2.360 105 E HA -0.271 4.078 4.350 -0.002 0.000 0.238 105 E C 0.822 177.483 176.600 0.102 0.000 1.186 105 E CA 0.604 57.043 56.400 0.065 0.000 0.719 105 E CB -1.298 28.411 29.700 0.015 0.000 1.236 105 E HN 0.478 nan 8.360 nan 0.000 0.386 106 H N 1.171 120.291 119.070 0.083 0.000 2.353 106 H HA -0.174 4.381 4.556 -0.002 0.000 0.298 106 H C 1.346 176.757 175.328 0.140 0.000 1.103 106 H CA 2.288 58.419 56.048 0.138 0.000 1.293 106 H CB 0.391 30.345 29.762 0.320 0.000 1.372 106 H HN 0.283 nan 8.280 nan 0.000 0.501 107 D N 0.555 121.094 120.400 0.232 0.000 2.219 107 D HA -0.107 4.532 4.640 -0.002 0.000 0.205 107 D C 2.314 178.705 176.300 0.152 0.000 0.970 107 D CA 0.684 54.818 54.000 0.223 0.000 0.851 107 D CB -0.251 40.704 40.800 0.259 0.000 0.943 107 D HN 0.603 nan 8.370 nan 0.000 0.488 108 Q N -0.646 119.175 119.800 0.036 0.000 2.297 108 Q HA 0.015 4.353 4.340 -0.002 0.000 0.204 108 Q C 1.229 177.245 176.000 0.028 0.000 0.962 108 Q CA 0.636 56.444 55.803 0.008 0.000 0.879 108 Q CB 0.148 28.861 28.738 -0.042 0.000 0.947 108 Q HN 0.235 nan 8.270 nan 0.000 0.462 109 M N 0.258 119.833 119.600 -0.041 0.000 2.428 109 M HA 0.102 4.581 4.480 -0.002 0.000 0.239 109 M C 0.586 176.816 176.300 -0.116 0.000 1.121 109 M CA -0.040 55.213 55.300 -0.079 0.000 1.019 109 M CB -0.548 31.989 32.600 -0.104 0.000 1.485 109 M HN -0.054 nan 8.290 nan 0.000 0.484 110 V N 0.052 119.905 119.914 -0.102 0.000 3.139 110 V HA 0.217 4.336 4.120 -0.002 0.000 0.307 110 V C 0.796 176.849 176.094 -0.067 0.000 1.095 110 V CA -0.912 61.313 62.300 -0.125 0.000 1.160 110 V CB 0.329 32.151 31.823 -0.001 0.000 1.003 110 V HN 0.413 nan 8.190 nan 0.000 0.489 111 R N 1.351 121.773 120.500 -0.129 0.000 2.698 111 R HA 0.063 4.402 4.340 -0.002 0.000 0.266 111 R C 0.416 176.724 176.300 0.014 0.000 1.026 111 R CA -0.059 55.996 56.100 -0.074 0.000 1.102 111 R CB 0.263 30.489 30.300 -0.124 0.000 0.978 111 R HN 1.021 nan 8.270 nan 0.000 0.436 112 E N 2.041 122.250 120.200 0.015 0.000 2.529 112 E HA -0.036 4.312 4.350 -0.002 0.000 0.259 112 E C 0.738 177.373 176.600 0.058 0.000 0.966 112 E CA 1.689 58.110 56.400 0.035 0.000 0.937 112 E CB 0.187 29.908 29.700 0.035 0.000 0.923 112 E HN 0.714 nan 8.360 nan 0.000 0.468 113 G N 4.796 113.615 108.800 0.032 0.000 2.217 113 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.246 113 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.246 113 G C 0.874 175.794 174.900 0.032 0.000 0.990 113 G CA 0.284 45.434 45.100 0.082 0.000 0.627 113 G HN 0.699 nan 8.290 nan 0.000 0.522 114 W N 2.208 123.397 121.300 -0.184 0.000 2.350 114 W HA -0.139 4.520 4.660 -0.002 0.000 0.289 114 W C 2.267 178.640 176.519 -0.244 0.000 1.215 114 W CA 1.918 59.162 57.345 -0.167 0.000 1.236 114 W CB 0.108 29.479 29.460 -0.148 0.000 1.130 114 W HN 0.599 nan 8.180 nan 0.000 0.541 115 E N -0.270 119.613 120.200 -0.529 0.000 2.153 115 E HA -0.279 4.070 4.350 -0.002 0.000 0.194 115 E C 1.560 177.855 176.600 -0.508 0.000 0.988 115 E CA 1.487 57.466 56.400 -0.701 0.000 0.811 115 E CB -1.243 27.770 29.700 -1.145 0.000 0.746 115 E HN 0.401 nan 8.360 nan 0.000 0.466 116 H N 0.914 119.838 119.070 -0.243 0.000 2.403 116 H HA 0.059 4.613 4.556 -0.002 0.000 0.298 116 H C 2.013 177.241 175.328 -0.167 0.000 1.059 116 H CA 1.778 57.737 56.048 -0.148 0.000 1.363 116 H CB -0.362 29.346 29.762 -0.090 0.000 1.410 116 H HN 0.227 nan 8.280 nan 0.000 0.528 117 T N 1.775 116.231 114.554 -0.162 0.000 2.708 117 T HA -0.126 4.223 4.350 -0.002 0.000 0.266 117 T C 2.248 176.733 174.700 -0.359 0.000 1.037 117 T CA 1.026 62.960 62.100 -0.276 0.000 1.146 117 T CB -0.059 68.561 68.868 -0.414 0.000 0.865 117 T HN 0.131 nan 8.240 nan 0.000 0.435 118 M N 1.207 120.453 119.600 -0.590 0.000 2.080 118 M HA -0.029 4.450 4.480 -0.002 0.000 0.260 118 M C 2.874 179.176 176.300 0.003 0.000 1.068 118 M CA 1.610 56.706 55.300 -0.342 0.000 1.109 118 M CB -1.535 30.796 32.600 -0.448 0.000 1.342 118 M HN 0.323 nan 8.290 nan 0.000 0.405 119 A N -0.073 122.738 122.820 -0.016 0.000 1.917 119 A HA -0.233 4.086 4.320 -0.002 0.000 0.219 119 A C 2.366 180.053 177.584 0.171 0.000 1.182 119 A CA 2.289 54.382 52.037 0.095 0.000 0.633 119 A CB -0.723 18.336 19.000 0.097 0.000 0.819 119 A HN 0.516 nan 8.150 nan 0.000 0.448 120 R N -1.490 119.105 120.500 0.157 0.000 2.080 120 R HA -0.029 4.309 4.340 -0.002 0.000 0.222 120 R C 1.460 178.006 176.300 0.410 0.000 1.107 120 R CA 1.839 58.088 56.100 0.249 0.000 0.980 120 R CB -0.258 30.123 30.300 0.136 0.000 0.879 120 R HN 0.521 nan 8.270 nan 0.000 0.439 121 C N -1.148 118.322 119.300 0.282 0.000 3.230 121 C HA 0.286 4.745 4.460 -0.002 0.000 0.300 121 C C 1.462 176.800 174.990 0.580 0.000 1.292 121 C CA -0.730 58.484 59.018 0.326 0.000 1.707 121 C CB -0.530 27.201 27.740 -0.015 0.000 2.181 121 C HN 0.580 nan 8.230 nan 0.000 0.655 122 Y N 2.041 122.516 120.300 0.292 0.000 2.569 122 Y HA 0.029 4.578 4.550 -0.002 0.000 0.278 122 Y C 2.549 178.555 175.900 0.177 0.000 1.130 122 Y CA 1.491 59.729 58.100 0.230 0.000 1.280 122 Y CB -0.339 38.183 38.460 0.105 0.000 1.379 122 Y HN 0.161 nan 8.280 nan 0.000 0.508 123 S N 0.774 116.537 115.700 0.105 0.000 2.383 123 S HA -0.085 4.384 4.470 -0.002 0.000 0.229 123 S C -0.828 173.667 174.600 -0.176 0.000 1.030 123 S CA 1.115 59.273 58.200 -0.071 0.000 1.002 123 S CB -1.871 61.378 63.200 0.082 0.000 0.829 123 S HN 0.384 nan 8.310 nan 0.000 0.467 124 P HA 0.118 nan 4.420 nan 0.000 0.234 124 P C 1.083 177.986 177.300 -0.661 0.000 1.167 124 P CA 0.447 63.276 63.100 -0.452 0.000 0.763 124 P CB -0.281 30.859 31.700 -0.934 0.000 0.835 125 L N -0.130 120.785 121.223 -0.514 0.000 2.349 125 L HA -0.173 4.166 4.340 -0.002 0.000 0.220 125 L C 2.695 179.063 176.870 -0.837 0.000 1.130 125 L CA 1.163 55.569 54.840 -0.723 0.000 0.791 125 L CB -0.633 40.926 42.059 -0.832 0.000 0.918 125 L HN 0.090 nan 8.230 nan 0.000 0.444 126 R N -0.642 119.526 120.500 -0.554 0.000 2.105 126 R HA -0.233 4.106 4.340 -0.002 0.000 0.239 126 R C 1.971 177.909 176.300 -0.604 0.000 1.135 126 R CA 1.811 57.645 56.100 -0.443 0.000 0.967 126 R CB -0.858 29.180 30.300 -0.436 0.000 0.861 126 R HN 0.231 nan 8.270 nan 0.000 0.442 127 Y N 0.893 120.760 120.300 -0.722 0.000 2.163 127 Y HA -0.134 4.415 4.550 -0.002 0.000 0.288 127 Y C 2.309 177.655 175.900 -0.923 0.000 1.136 127 Y CA 1.173 58.648 58.100 -1.041 0.000 1.147 127 Y CB -0.477 36.730 38.460 -2.088 0.000 0.987 127 Y HN 0.049 nan 8.280 nan 0.000 0.509 128 L N -0.501 120.255 121.223 -0.778 0.000 2.012 128 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 128 L C 2.040 178.890 176.870 -0.034 0.000 1.073 128 L CA 1.794 56.442 54.840 -0.319 0.000 0.748 128 L CB -0.993 40.952 42.059 -0.190 0.000 0.891 128 L HN 0.232 nan 8.230 nan 0.000 0.431 129 F N -1.600 118.333 119.950 -0.028 0.000 2.171 129 F HA -0.252 4.274 4.527 -0.002 0.000 0.300 129 F C 2.568 178.372 175.800 0.006 0.000 1.090 129 F CA 0.956 59.002 58.000 0.078 0.000 1.293 129 F CB -0.454 38.654 39.000 0.181 0.000 1.013 129 F HN 0.294 nan 8.300 nan 0.000 0.486 130 H N -0.229 118.851 119.070 0.017 0.000 2.387 130 H HA -0.159 4.396 4.556 -0.002 0.000 0.299 130 H C 2.145 177.463 175.328 -0.017 0.000 1.090 130 H CA 1.620 57.638 56.048 -0.050 0.000 1.332 130 H CB -0.521 29.146 29.762 -0.158 0.000 1.386 130 H HN 0.217 nan 8.280 nan 0.000 0.516 131 C N -0.005 119.269 119.300 -0.043 0.000 2.429 131 C HA -0.107 4.352 4.460 -0.002 0.000 0.277 131 C C 2.907 177.873 174.990 -0.040 0.000 1.262 131 C CA 0.938 59.939 59.018 -0.029 0.000 1.733 131 C CB -1.121 26.677 27.740 0.097 0.000 2.010 131 C HN 0.549 nan 8.230 nan 0.000 0.483 132 L N 0.278 121.515 121.223 0.023 0.000 2.083 132 L HA -0.216 4.122 4.340 -0.002 0.000 0.209 132 L C 2.745 179.568 176.870 -0.078 0.000 1.083 132 L CA 1.551 56.399 54.840 0.013 0.000 0.752 132 L CB -0.890 41.229 42.059 0.101 0.000 0.899 132 L HN 0.496 nan 8.230 nan 0.000 0.433 133 Q N 0.372 120.096 119.800 -0.127 0.000 2.020 133 Q HA -0.240 4.099 4.340 -0.002 0.000 0.202 133 Q C 2.378 178.264 176.000 -0.190 0.000 0.982 133 Q CA 1.775 57.470 55.803 -0.179 0.000 0.838 133 Q CB -0.059 28.564 28.738 -0.191 0.000 0.899 133 Q HN 0.440 nan 8.270 nan 0.000 0.423 134 M N -0.300 119.127 119.600 -0.288 0.000 2.108 134 M HA -0.190 4.289 4.480 -0.002 0.000 0.261 134 M C 2.506 178.778 176.300 -0.047 0.000 1.066 134 M CA 1.598 56.788 55.300 -0.184 0.000 1.107 134 M CB -0.302 32.169 32.600 -0.214 0.000 1.356 134 M HN 0.181 nan 8.290 nan 0.000 0.406 135 S N -0.302 115.372 115.700 -0.043 0.000 2.368 135 S HA -0.116 4.353 4.470 -0.002 0.000 0.224 135 S C 1.981 176.617 174.600 0.060 0.000 1.029 135 S CA 1.695 59.906 58.200 0.018 0.000 0.988 135 S CB -0.114 63.069 63.200 -0.028 0.000 0.838 135 S HN 0.435 nan 8.310 nan 0.000 0.462 136 S N 1.401 117.102 115.700 0.002 0.000 2.382 136 S HA -0.015 4.454 4.470 -0.002 0.000 0.228 136 S C 2.174 176.780 174.600 0.009 0.000 1.027 136 S CA 1.060 59.264 58.200 0.006 0.000 0.991 136 S CB -0.600 62.559 63.200 -0.068 0.000 0.823 136 S HN 0.682 nan 8.310 nan 0.000 0.469 137 A N 0.185 123.003 122.820 -0.002 0.000 1.972 137 A HA -0.105 4.214 4.320 -0.002 0.000 0.219 137 A C 1.900 179.511 177.584 0.045 0.000 1.169 137 A CA 1.339 53.377 52.037 0.001 0.000 0.635 137 A CB -0.819 18.177 19.000 -0.007 0.000 0.810 137 A HN 0.621 nan 8.150 nan 0.000 0.446 138 Y N 0.490 120.788 120.300 -0.002 0.000 2.163 138 Y HA -0.173 4.376 4.550 -0.002 0.000 0.288 138 Y C 2.337 178.272 175.900 0.058 0.000 1.136 138 Y CA 1.925 60.047 58.100 0.037 0.000 1.147 138 Y CB -0.083 38.416 38.460 0.065 0.000 0.987 138 Y HN 0.090 nan 8.280 nan 0.000 0.509 139 V N 1.185 121.110 119.914 0.018 0.000 2.332 139 V HA -0.354 3.765 4.120 -0.002 0.000 0.248 139 V C 2.453 178.496 176.094 -0.086 0.000 1.055 139 V CA 2.157 64.460 62.300 0.006 0.000 1.038 139 V CB -0.980 30.959 31.823 0.193 0.000 0.651 139 V HN 0.502 nan 8.190 nan 0.000 0.450 140 Q N 1.246 121.001 119.800 -0.074 0.000 2.029 140 Q HA -0.317 4.021 4.340 -0.002 0.000 0.209 140 Q C 2.354 178.284 176.000 -0.117 0.000 0.999 140 Q CA 2.873 58.617 55.803 -0.098 0.000 0.857 140 Q CB -0.360 28.331 28.738 -0.078 0.000 0.926 140 Q HN 0.908 nan 8.270 nan 0.000 0.415 141 Q N -1.795 117.919 119.800 -0.143 0.000 2.369 141 Q HA -0.063 4.275 4.340 -0.002 0.000 0.206 141 Q C 1.446 177.374 176.000 -0.120 0.000 0.963 141 Q CA 0.836 56.583 55.803 -0.095 0.000 0.894 141 Q CB 0.070 28.778 28.738 -0.050 0.000 0.965 141 Q HN 0.310 nan 8.270 nan 0.000 0.475 142 M N 0.317 119.730 119.600 -0.313 0.000 2.421 142 M HA 0.338 4.817 4.480 -0.002 0.000 0.258 142 M C 0.679 176.729 176.300 -0.418 0.000 1.122 142 M CA -0.068 55.009 55.300 -0.372 0.000 1.078 142 M CB 0.008 32.328 32.600 -0.466 0.000 1.380 142 M HN 0.176 nan 8.290 nan 0.000 0.499 143 A N 3.079 125.631 122.820 -0.446 0.000 2.498 143 A HA 0.278 4.597 4.320 -0.002 0.000 0.239 143 A C -1.467 175.643 177.584 -0.791 0.000 1.068 143 A CA -0.652 50.879 52.037 -0.844 0.000 0.766 143 A CB -0.413 18.238 19.000 -0.582 0.000 1.003 143 A HN 0.185 nan 8.150 nan 0.000 0.497 144 P HA 0.243 nan 4.420 nan 0.000 0.255 144 P C -0.124 177.033 177.300 -0.239 0.000 1.301 144 P CA 1.042 63.754 63.100 -0.646 0.000 0.817 144 P CB 0.077 31.284 31.700 -0.822 0.000 1.259 145 A N -0.259 122.429 122.820 -0.219 0.000 2.520 145 A HA 0.478 4.797 4.320 -0.002 0.000 0.298 145 A C 1.190 178.563 177.584 -0.352 0.000 1.051 145 A CA -0.120 51.833 52.037 -0.140 0.000 0.690 145 A CB 0.859 19.834 19.000 -0.041 0.000 1.281 145 A HN -0.048 nan 8.150 nan 0.000 0.402 146 S N 0.640 115.955 115.700 -0.641 0.000 2.399 146 S HA -0.190 4.279 4.470 -0.002 0.000 0.231 146 S C 1.719 176.126 174.600 -0.322 0.000 1.022 146 S CA 2.282 60.050 58.200 -0.720 0.000 0.983 146 S CB -1.079 61.724 63.200 -0.663 0.000 0.803 146 S HN 1.494 nan 8.310 nan 0.000 0.480 147 T N 1.094 115.548 114.554 -0.166 0.000 2.833 147 T HA 0.079 4.428 4.350 -0.002 0.000 0.269 147 T C 1.806 176.577 174.700 0.118 0.000 1.054 147 T CA 1.129 63.236 62.100 0.011 0.000 1.135 147 T CB -0.813 68.131 68.868 0.127 0.000 0.869 147 T HN 0.458 nan 8.240 nan 0.000 0.466 148 I N 1.481 122.044 120.570 -0.011 0.000 2.163 148 I HA -0.140 4.029 4.170 -0.002 0.000 0.240 148 I C 2.982 178.875 176.117 -0.373 0.000 1.081 148 I CA 1.163 62.277 61.300 -0.311 0.000 1.353 148 I CB -0.560 37.132 38.000 -0.512 0.000 1.054 148 I HN 0.225 nan 8.210 nan 0.000 0.407 149 S N 0.731 116.272 115.700 -0.266 0.000 2.374 149 S HA -0.214 4.255 4.470 -0.002 0.000 0.227 149 S C 1.703 176.164 174.600 -0.230 0.000 1.037 149 S CA 1.751 59.832 58.200 -0.199 0.000 1.024 149 S CB -0.692 62.483 63.200 -0.041 0.000 0.861 149 S HN 0.481 nan 8.310 nan 0.000 0.456 150 N N 0.259 118.826 118.700 -0.221 0.000 2.120 150 N HA -0.120 4.619 4.740 -0.002 0.000 0.188 150 N C 1.834 177.178 175.510 -0.276 0.000 1.024 150 N CA 1.457 54.392 53.050 -0.192 0.000 0.852 150 N CB -0.312 38.100 38.487 -0.124 0.000 1.003 150 N HN 0.374 nan 8.380 nan 0.000 0.424 151 C N 0.576 119.616 119.300 -0.432 0.000 2.413 151 C HA -0.137 4.322 4.460 -0.002 0.000 0.276 151 C C 3.035 177.620 174.990 -0.676 0.000 1.248 151 C CA 0.251 58.798 59.018 -0.785 0.000 1.742 151 C CB -1.135 25.598 27.740 -1.678 0.000 2.017 151 C HN 0.617 nan 8.230 nan 0.000 0.481 152 C N 0.497 119.474 119.300 -0.538 0.000 2.440 152 C HA -0.059 4.400 4.460 -0.002 0.000 0.278 152 C C 2.473 177.352 174.990 -0.184 0.000 1.295 152 C CA 0.680 59.563 59.018 -0.225 0.000 1.738 152 C CB -1.369 26.294 27.740 -0.128 0.000 1.987 152 C HN 0.580 nan 8.230 nan 0.000 0.492 153 I N 1.034 121.482 120.570 -0.203 0.000 2.127 153 I HA -0.237 3.932 4.170 -0.002 0.000 0.241 153 I C 2.389 178.365 176.117 -0.236 0.000 1.075 153 I CA 1.711 62.904 61.300 -0.179 0.000 1.334 153 I CB -0.457 37.449 38.000 -0.157 0.000 1.040 153 I HN 0.309 nan 8.210 nan 0.000 0.405 154 L N -0.038 121.007 121.223 -0.297 0.000 2.131 154 L HA -0.229 4.109 4.340 -0.002 0.000 0.210 154 L C 2.645 179.395 176.870 -0.201 0.000 1.092 154 L CA 1.269 55.857 54.840 -0.420 0.000 0.759 154 L CB -0.676 41.150 42.059 -0.388 0.000 0.903 154 L HN 0.376 nan 8.230 nan 0.000 0.435 155 Q N -0.089 119.610 119.800 -0.169 0.000 2.167 155 Q HA -0.170 4.169 4.340 -0.002 0.000 0.202 155 Q C 2.017 177.846 176.000 -0.286 0.000 0.970 155 Q CA 1.940 57.571 55.803 -0.288 0.000 0.855 155 Q CB 0.073 28.638 28.738 -0.288 0.000 0.911 155 Q HN 0.435 nan 8.270 nan 0.000 0.438 156 T N 0.496 114.929 114.554 -0.202 0.000 2.737 156 T HA -0.101 4.247 4.350 -0.002 0.000 0.265 156 T C 1.808 176.409 174.700 -0.165 0.000 1.038 156 T CA 1.194 63.192 62.100 -0.171 0.000 1.144 156 T CB -0.390 68.404 68.868 -0.123 0.000 0.866 156 T HN 0.463 nan 8.240 nan 0.000 0.434 157 A N 2.142 124.871 122.820 -0.151 0.000 1.908 157 A HA -0.179 4.140 4.320 -0.002 0.000 0.218 157 A C 2.112 179.646 177.584 -0.084 0.000 1.181 157 A CA 1.822 53.803 52.037 -0.093 0.000 0.627 157 A CB -0.718 18.221 19.000 -0.102 0.000 0.818 157 A HN 0.346 nan 8.150 nan 0.000 0.445 158 D N -0.016 120.325 120.400 -0.098 0.000 2.144 158 D HA -0.083 4.556 4.640 -0.002 0.000 0.199 158 D C 2.304 178.182 176.300 -0.703 0.000 0.984 158 D CA 1.537 55.398 54.000 -0.231 0.000 0.834 158 D CB -0.374 40.406 40.800 -0.034 0.000 0.955 158 D HN 0.409 nan 8.370 nan 0.000 0.465 159 S N 0.625 115.950 115.700 -0.625 0.000 2.368 159 S HA -0.146 4.323 4.470 -0.002 0.000 0.225 159 S C 1.861 176.305 174.600 -0.261 0.000 1.030 159 S CA 0.436 58.282 58.200 -0.590 0.000 0.999 159 S CB -0.277 62.722 63.200 -0.335 0.000 0.844 159 S HN 0.171 nan 8.310 nan 0.000 0.459 160 L N 2.360 123.489 121.223 -0.157 0.000 2.083 160 L HA 0.008 4.347 4.340 -0.002 0.000 0.209 160 L C 2.311 179.141 176.870 -0.065 0.000 1.083 160 L CA 1.603 56.415 54.840 -0.047 0.000 0.752 160 L CB -0.670 41.375 42.059 -0.023 0.000 0.899 160 L HN 0.181 nan 8.230 nan 0.000 0.433 161 R N -1.254 119.165 120.500 -0.135 0.000 2.096 161 R HA -0.234 4.105 4.340 -0.002 0.000 0.240 161 R C 2.111 178.260 176.300 -0.252 0.000 1.139 161 R CA 2.321 58.309 56.100 -0.188 0.000 0.952 161 R CB -0.520 29.709 30.300 -0.118 0.000 0.854 161 R HN 0.462 nan 8.270 nan 0.000 0.436 162 W N 0.749 121.881 121.300 -0.281 0.000 2.381 162 W HA -0.134 4.525 4.660 -0.002 0.000 0.301 162 W C 2.016 178.539 176.519 0.007 0.000 1.205 162 W CA 0.061 57.260 57.345 -0.244 0.000 1.285 162 W CB -1.345 27.729 29.460 -0.644 0.000 1.133 162 W HN 0.220 nan 8.180 nan 0.000 0.521 163 L N 1.009 122.412 121.223 0.300 0.000 2.013 163 L HA -0.195 4.143 4.340 -0.002 0.000 0.212 163 L C 2.045 179.027 176.870 0.187 0.000 1.073 163 L CA 2.642 57.660 54.840 0.296 0.000 0.753 163 L CB -1.444 40.720 42.059 0.175 0.000 0.890 163 L HN -0.112 nan 8.230 nan 0.000 0.432 164 T N -1.230 113.390 114.554 0.110 0.000 2.821 164 T HA -0.135 4.214 4.350 -0.002 0.000 0.267 164 T C 1.746 176.607 174.700 0.269 0.000 1.046 164 T CA 1.317 63.490 62.100 0.123 0.000 1.139 164 T CB -0.453 68.447 68.868 0.053 0.000 0.871 164 T HN 0.444 nan 8.240 nan 0.000 0.454 165 H N 1.398 120.654 119.070 0.310 0.000 2.352 165 H HA -0.038 4.517 4.556 -0.002 0.000 0.299 165 H C 2.590 178.150 175.328 0.385 0.000 1.097 165 H CA 1.647 57.941 56.048 0.409 0.000 1.311 165 H CB -0.941 29.073 29.762 0.420 0.000 1.377 165 H HN 0.326 nan 8.280 nan 0.000 0.504 166 T N 0.799 115.624 114.554 0.452 0.000 2.777 166 T HA -0.048 4.300 4.350 -0.002 0.000 0.266 166 T C 2.339 177.144 174.700 0.174 0.000 1.040 166 T CA 1.193 63.438 62.100 0.242 0.000 1.141 166 T CB -0.394 68.526 68.868 0.088 0.000 0.868 166 T HN 0.450 nan 8.240 nan 0.000 0.444 167 A N 0.704 123.621 122.820 0.162 0.000 1.877 167 A HA -0.115 4.204 4.320 -0.002 0.000 0.216 167 A C 2.113 179.801 177.584 0.174 0.000 1.186 167 A CA 1.622 53.726 52.037 0.113 0.000 0.620 167 A CB -1.140 17.907 19.000 0.079 0.000 0.822 167 A HN 0.581 nan 8.150 nan 0.000 0.443 168 Y N 0.119 120.491 120.300 0.120 0.000 2.181 168 Y HA -0.193 4.356 4.550 -0.002 0.000 0.288 168 Y C 2.546 178.463 175.900 0.028 0.000 1.146 168 Y CA 2.047 60.200 58.100 0.088 0.000 1.164 168 Y CB -0.024 38.499 38.460 0.104 0.000 0.982 168 Y HN 0.133 nan 8.280 nan 0.000 0.515 169 R N -0.598 120.021 120.500 0.199 0.000 2.119 169 R HA -0.056 4.282 4.340 -0.002 0.000 0.222 169 R C 2.125 178.498 176.300 0.122 0.000 1.088 169 R CA 1.448 57.602 56.100 0.090 0.000 0.984 169 R CB -1.061 29.353 30.300 0.190 0.000 0.884 169 R HN 0.344 nan 8.270 nan 0.000 0.447 170 T N 0.084 114.753 114.554 0.191 0.000 2.684 170 T HA -0.191 4.158 4.350 -0.002 0.000 0.267 170 T C 1.675 176.410 174.700 0.058 0.000 1.036 170 T CA 1.949 64.135 62.100 0.144 0.000 1.148 170 T CB -0.407 68.528 68.868 0.112 0.000 0.863 170 T HN 0.428 nan 8.240 nan 0.000 0.436 171 H N 1.099 120.136 119.070 -0.056 0.000 2.321 171 H HA -0.034 4.521 4.556 -0.002 0.000 0.300 171 H C 2.344 177.586 175.328 -0.142 0.000 1.087 171 H CA 2.214 58.197 56.048 -0.109 0.000 1.319 171 H CB -0.223 29.439 29.762 -0.168 0.000 1.379 171 H HN 0.484 nan 8.280 nan 0.000 0.501 172 E N 0.006 120.003 120.200 -0.338 0.000 2.051 172 E HA -0.162 4.187 4.350 -0.002 0.000 0.192 172 E C 2.393 178.874 176.600 -0.198 0.000 0.991 172 E CA 1.107 57.300 56.400 -0.345 0.000 0.799 172 E CB -0.243 29.275 29.700 -0.304 0.000 0.748 172 E HN 0.531 nan 8.360 nan 0.000 0.449 173 L N 0.967 122.144 121.223 -0.076 0.000 2.079 173 L HA -0.181 4.157 4.340 -0.002 0.000 0.210 173 L C 2.659 179.550 176.870 0.036 0.000 1.081 173 L CA 1.686 56.556 54.840 0.049 0.000 0.752 173 L CB -0.507 41.611 42.059 0.099 0.000 0.896 173 L HN 0.330 nan 8.230 nan 0.000 0.433 174 S N -0.514 115.151 115.700 -0.058 0.000 2.442 174 S HA -0.161 4.308 4.470 -0.002 0.000 0.236 174 S C 1.819 176.345 174.600 -0.123 0.000 1.007 174 S CA 0.779 58.942 58.200 -0.062 0.000 0.965 174 S CB -0.400 62.753 63.200 -0.078 0.000 0.773 174 S HN 0.460 nan 8.310 nan 0.000 0.504 175 L N 0.626 121.726 121.223 -0.206 0.000 2.179 175 L HA 0.007 4.346 4.340 -0.002 0.000 0.208 175 L C 2.769 179.527 176.870 -0.187 0.000 1.096 175 L CA 1.362 56.081 54.840 -0.203 0.000 0.779 175 L CB -0.850 41.065 42.059 -0.240 0.000 0.922 175 L HN 0.361 nan 8.230 nan 0.000 0.443 176 T N -1.888 112.524 114.554 -0.237 0.000 2.978 176 T HA -0.041 4.308 4.350 -0.002 0.000 0.262 176 T C -0.013 174.290 174.700 -0.662 0.000 1.063 176 T CA 0.885 62.706 62.100 -0.466 0.000 1.140 176 T CB -0.051 68.471 68.868 -0.577 0.000 0.886 176 T HN 0.131 nan 8.240 nan 0.000 0.470 177 Y N 1.405 121.668 120.300 -0.062 0.000 2.748 177 Y HA 0.308 4.857 4.550 -0.002 0.000 0.359 177 Y C -2.001 173.867 175.900 -0.054 0.000 1.030 177 Y CA -2.414 55.647 58.100 -0.065 0.000 1.169 177 Y CB 1.362 39.763 38.460 -0.098 0.000 1.127 177 Y HN 0.060 nan 8.280 nan 0.000 0.644 178 P HA -0.002 nan 4.420 nan 0.000 0.245 178 P C -0.068 177.261 177.300 0.049 0.000 1.212 178 P CA 0.907 64.023 63.100 0.027 0.000 0.774 178 P CB 0.583 32.280 31.700 -0.005 0.000 0.999 179 D N -0.287 120.160 120.400 0.078 0.000 2.643 179 D HA 0.291 4.929 4.640 -0.002 0.000 0.244 179 D C 0.985 177.357 176.300 0.120 0.000 1.257 179 D CA -0.118 53.931 54.000 0.082 0.000 0.831 179 D CB 0.635 41.486 40.800 0.084 0.000 1.043 179 D HN 0.126 nan 8.370 nan 0.000 0.488 180 A N -0.442 122.443 122.820 0.108 0.000 2.469 180 A HA 0.517 4.836 4.320 -0.002 0.000 0.245 180 A C 1.614 179.257 177.584 0.098 0.000 1.221 180 A CA 0.458 52.579 52.037 0.140 0.000 0.946 180 A CB 0.414 19.427 19.000 0.022 0.000 1.049 180 A HN 0.192 nan 8.150 nan 0.000 0.529 181 G N -0.394 108.445 108.800 0.064 0.000 2.143 181 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.249 181 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.249 181 G C 0.113 175.074 174.900 0.102 0.000 0.981 181 G CA 0.218 45.356 45.100 0.063 0.000 0.665 181 G HN 0.464 nan 8.290 nan 0.000 0.528 182 L N 0.294 121.568 121.223 0.084 0.000 2.534 182 L HA 0.409 4.748 4.340 -0.002 0.000 0.271 182 L C 1.796 178.713 176.870 0.079 0.000 1.178 182 L CA 1.449 56.338 54.840 0.083 0.000 0.907 182 L CB 0.471 42.569 42.059 0.066 0.000 1.164 182 L HN 1.062 nan 8.230 nan 0.000 0.482 183 G N 2.292 111.142 108.800 0.084 0.000 2.179 183 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.260 183 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.260 183 G C 0.674 175.620 174.900 0.077 0.000 0.977 183 G CA 0.498 45.643 45.100 0.074 0.000 0.641 183 G HN 0.716 nan 8.290 nan 0.000 0.533 184 E N -1.913 118.346 120.200 0.099 0.000 2.391 184 E HA 0.191 4.540 4.350 -0.002 0.000 0.206 184 E C 1.563 178.258 176.600 0.158 0.000 0.851 184 E CA 0.334 56.799 56.400 0.109 0.000 1.059 184 E CB 0.282 30.040 29.700 0.097 0.000 1.065 184 E HN 0.438 nan 8.360 nan 0.000 0.512 185 H N 0.480 119.574 119.070 0.040 0.000 2.705 185 H HA 0.178 4.732 4.556 -0.002 0.000 0.269 185 H C 1.068 176.409 175.328 0.023 0.000 0.998 185 H CA 0.388 56.456 56.048 0.033 0.000 1.193 185 H CB 0.586 30.373 29.762 0.041 0.000 1.485 185 H HN -0.033 nan 8.280 nan 0.000 0.521 186 E N 0.275 120.490 120.200 0.025 0.000 2.110 186 E HA -0.145 4.204 4.350 -0.002 0.000 0.193 186 E C 2.110 178.599 176.600 -0.186 0.000 0.988 186 E CA 0.950 57.332 56.400 -0.030 0.000 0.804 186 E CB 0.030 29.789 29.700 0.098 0.000 0.745 186 E HN 0.347 nan 8.360 nan 0.000 0.458 187 R N 0.872 121.275 120.500 -0.162 0.000 2.075 187 R HA -0.129 4.210 4.340 -0.002 0.000 0.232 187 R C 1.967 178.084 176.300 -0.305 0.000 1.126 187 R CA 1.362 57.236 56.100 -0.377 0.000 0.963 187 R CB 0.009 30.229 30.300 -0.135 0.000 0.858 187 R HN 0.179 nan 8.270 nan 0.000 0.435 188 E N 0.419 120.442 120.200 -0.295 0.000 2.077 188 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 188 E C 2.089 178.498 176.600 -0.318 0.000 0.989 188 E CA 1.442 57.648 56.400 -0.324 0.000 0.800 188 E CB -0.063 29.348 29.700 -0.482 0.000 0.746 188 E HN 0.386 nan 8.360 nan 0.000 0.452 189 L N 0.220 121.216 121.223 -0.379 0.000 2.017 189 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 189 L C 2.546 179.342 176.870 -0.123 0.000 1.073 189 L CA 1.114 55.860 54.840 -0.156 0.000 0.745 189 L CB -0.617 41.404 42.059 -0.063 0.000 0.894 189 L HN 0.413 nan 8.230 nan 0.000 0.432 190 W N 1.680 122.640 121.300 -0.567 0.000 2.321 190 W HA -0.232 4.426 4.660 -0.002 0.000 0.306 190 W C 2.016 178.373 176.519 -0.269 0.000 1.217 190 W CA 1.900 58.908 57.345 -0.563 0.000 1.257 190 W CB 0.058 28.970 29.460 -0.913 0.000 1.145 190 W HN 0.273 nan 8.180 nan 0.000 0.509 191 E N -0.291 119.758 120.200 -0.252 0.000 2.170 191 E HA -0.140 4.209 4.350 -0.002 0.000 0.191 191 E C 1.871 178.365 176.600 -0.176 0.000 0.981 191 E CA 0.991 57.240 56.400 -0.252 0.000 0.830 191 E CB 0.073 29.677 29.700 -0.159 0.000 0.775 191 E HN 0.170 nan 8.360 nan 0.000 0.470 192 K N 0.023 120.355 120.400 -0.114 0.000 2.474 192 K HA 0.071 4.390 4.320 -0.002 0.000 0.202 192 K C 0.090 176.685 176.600 -0.008 0.000 1.248 192 K CA -0.098 56.153 56.287 -0.060 0.000 0.946 192 K CB 0.863 33.335 32.500 -0.047 0.000 1.102 192 K HN -0.161 nan 8.250 nan 0.000 0.541 193 E N 1.707 121.938 120.200 0.053 0.000 2.299 193 E HA 0.046 4.395 4.350 -0.002 0.000 0.272 193 E C -2.102 174.548 176.600 0.083 0.000 1.043 193 E CA -2.078 54.394 56.400 0.120 0.000 0.895 193 E CB 1.092 30.963 29.700 0.285 0.000 1.011 193 E HN -0.142 nan 8.360 nan 0.000 0.432 194 P HA -0.154 nan 4.420 nan 0.000 0.216 194 P C 0.996 178.269 177.300 -0.045 0.000 1.154 194 P CA 1.739 64.828 63.100 -0.019 0.000 0.865 194 P CB 0.182 31.864 31.700 -0.030 0.000 0.789 195 G N -2.304 106.435 108.800 -0.101 0.000 2.471 195 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.219 195 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.219 195 G C 0.890 175.627 174.900 -0.273 0.000 1.125 195 G CA 0.197 45.151 45.100 -0.243 0.000 0.775 195 G HN 0.315 nan 8.290 nan 0.000 0.548 196 W N -0.183 121.124 121.300 0.011 0.000 3.077 196 W HA 0.251 4.909 4.660 -0.002 0.000 0.266 196 W C 2.354 178.754 176.519 -0.197 0.000 1.300 196 W CA -0.338 57.000 57.345 -0.012 0.000 1.586 196 W CB 0.521 29.989 29.460 0.013 0.000 1.103 196 W HN 0.052 nan 8.180 nan 0.000 0.652 197 Q N -0.138 119.662 119.800 0.000 0.000 2.172 197 Q HA 0.008 4.346 4.340 -0.002 0.000 0.200 197 Q C 2.338 178.283 176.000 -0.092 0.000 0.964 197 Q CA 1.525 57.264 55.803 -0.107 0.000 0.855 197 Q CB -1.136 27.549 28.738 -0.087 0.000 0.918 197 Q HN 0.405 nan 8.270 nan 0.000 0.444 198 G N 0.901 109.678 108.800 -0.038 0.000 2.421 198 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.216 198 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.216 198 G C 1.550 176.453 174.900 0.006 0.000 1.171 198 G CA 0.488 45.580 45.100 -0.014 0.000 0.775 198 G HN 0.277 nan 8.290 nan 0.000 0.543 199 L N -0.359 120.888 121.223 0.040 0.000 2.056 199 L HA 0.001 4.340 4.340 -0.002 0.000 0.207 199 L C 2.942 179.833 176.870 0.036 0.000 1.078 199 L CA 1.257 56.167 54.840 0.117 0.000 0.749 199 L CB -0.305 41.935 42.059 0.302 0.000 0.901 199 L HN 0.181 nan 8.230 nan 0.000 0.433 200 R N 0.186 120.517 120.500 -0.281 0.000 2.066 200 R HA -0.215 4.124 4.340 -0.002 0.000 0.232 200 R C 2.285 178.478 176.300 -0.177 0.000 1.131 200 R CA 1.722 57.498 56.100 -0.540 0.000 0.955 200 R CB -0.140 29.531 30.300 -1.048 0.000 0.851 200 R HN 0.337 nan 8.270 nan 0.000 0.432 201 E N 0.215 120.339 120.200 -0.128 0.000 2.077 201 E HA -0.232 4.116 4.350 -0.002 0.000 0.193 201 E C 1.977 178.597 176.600 0.032 0.000 0.989 201 E CA 1.305 57.676 56.400 -0.048 0.000 0.800 201 E CB -0.102 29.570 29.700 -0.047 0.000 0.746 201 E HN 0.286 nan 8.360 nan 0.000 0.452 202 L N 0.539 121.801 121.223 0.066 0.000 2.012 202 L HA -0.212 4.126 4.340 -0.002 0.000 0.210 202 L C 2.214 179.173 176.870 0.149 0.000 1.073 202 L CA 1.816 56.744 54.840 0.147 0.000 0.748 202 L CB -0.338 41.802 42.059 0.136 0.000 0.891 202 L HN 0.223 nan 8.230 nan 0.000 0.431 203 M N -0.891 118.785 119.600 0.128 0.000 2.236 203 M HA -0.080 4.399 4.480 -0.002 0.000 0.266 203 M C 2.183 178.536 176.300 0.089 0.000 1.070 203 M CA 1.240 56.614 55.300 0.124 0.000 1.137 203 M CB -1.098 31.645 32.600 0.240 0.000 1.378 203 M HN 0.360 nan 8.290 nan 0.000 0.426 204 E N 0.319 120.572 120.200 0.089 0.000 2.077 204 E HA -0.182 4.167 4.350 -0.002 0.000 0.193 204 E C 2.032 178.650 176.600 0.029 0.000 0.989 204 E CA 1.099 57.532 56.400 0.055 0.000 0.800 204 E CB -0.006 29.714 29.700 0.034 0.000 0.746 204 E HN 0.504 nan 8.360 nan 0.000 0.452 205 K N 0.522 120.968 120.400 0.077 0.000 2.062 205 K HA -0.126 4.193 4.320 -0.002 0.000 0.205 205 K C 2.316 179.026 176.600 0.183 0.000 1.051 205 K CA 0.721 57.089 56.287 0.135 0.000 0.941 205 K CB -0.037 32.571 32.500 0.181 0.000 0.719 205 K HN 0.014 nan 8.250 nan 0.000 0.440 206 Q N 1.324 121.174 119.800 0.084 0.000 2.084 206 Q HA -0.116 4.223 4.340 -0.002 0.000 0.202 206 Q C 1.935 177.759 176.000 -0.293 0.000 0.978 206 Q CA 1.401 57.019 55.803 -0.309 0.000 0.844 206 Q CB -0.076 28.417 28.738 -0.409 0.000 0.898 206 Q HN 0.351 nan 8.270 nan 0.000 0.426 207 L N 0.609 121.718 121.223 -0.190 0.000 2.549 207 L HA -0.091 4.247 4.340 -0.002 0.000 0.229 207 L C 1.818 178.429 176.870 -0.430 0.000 1.158 207 L CA 1.396 56.101 54.840 -0.226 0.000 0.842 207 L CB -0.209 41.797 42.059 -0.090 0.000 0.952 207 L HN 0.253 nan 8.230 nan 0.000 0.452 208 T N -4.111 110.141 114.554 -0.504 0.000 3.092 208 T HA 0.362 4.711 4.350 -0.002 0.000 0.258 208 T C 0.685 174.690 174.700 -1.158 0.000 1.031 208 T CA -0.008 61.521 62.100 -0.952 0.000 0.925 208 T CB 0.249 68.877 68.868 -0.399 0.000 1.036 208 T HN 0.131 nan 8.240 nan 0.000 0.544 209 A N 1.057 123.435 122.820 -0.736 0.000 2.539 209 A HA 0.642 4.960 4.320 -0.002 0.000 0.306 209 A C 0.393 177.648 177.584 -0.548 0.000 1.392 209 A CA -0.677 51.062 52.037 -0.497 0.000 1.060 209 A CB -0.834 18.000 19.000 -0.277 0.000 1.134 209 A HN 0.548 nan 8.150 nan 0.000 0.542 210 F N 0.682 120.437 119.950 -0.325 0.000 2.698 210 F HA 0.024 4.549 4.527 -0.002 0.000 0.295 210 F C 1.346 177.018 175.800 -0.214 0.000 1.124 210 F CA -0.270 57.436 58.000 -0.490 0.000 1.426 210 F CB 0.362 38.617 39.000 -1.243 0.000 1.120 210 F HN 0.510 nan 8.300 nan 0.000 0.583 211 D N 1.761 122.219 120.400 0.096 0.000 2.450 211 D HA -0.145 4.494 4.640 -0.002 0.000 0.247 211 D C 1.123 177.455 176.300 0.053 0.000 1.162 211 D CA -0.031 54.084 54.000 0.190 0.000 0.879 211 D CB 0.627 41.479 40.800 0.088 0.000 1.163 211 D HN 0.454 nan 8.370 nan 0.000 0.472 212 W N 4.518 125.830 121.300 0.019 0.000 2.338 212 W HA -0.122 4.537 4.660 -0.003 0.000 0.304 212 W C 1.118 177.582 176.519 -0.091 0.000 1.212 212 W CA 1.069 58.371 57.345 -0.072 0.000 1.264 212 W CB -1.032 28.334 29.460 -0.156 0.000 1.142 212 W HN 0.452 nan 8.180 nan 0.000 0.512 213 G N 0.999 109.043 108.800 -1.261 0.000 2.404 213 G HA2 -0.322 3.636 3.960 -0.002 0.000 0.215 213 G HA3 -0.322 3.636 3.960 -0.002 0.000 0.215 213 G C 1.540 175.802 174.900 -1.065 0.000 1.174 213 G CA 1.129 45.442 45.100 -1.310 0.000 0.780 213 G HN 0.489 nan 8.290 nan 0.000 0.537 214 E N 0.419 119.698 120.200 -1.535 0.000 2.077 214 E HA -0.042 4.307 4.350 -0.002 0.000 0.193 214 E C 2.776 178.880 176.600 -0.827 0.000 0.989 214 E CA 0.934 56.332 56.400 -1.671 0.000 0.800 214 E CB -0.215 28.625 29.700 -1.433 0.000 0.746 214 E HN 0.323 nan 8.360 nan 0.000 0.452 215 A N 0.898 123.427 122.820 -0.484 0.000 1.865 215 A HA -0.217 4.101 4.320 -0.002 0.000 0.217 215 A C 2.030 179.490 177.584 -0.207 0.000 1.191 215 A CA 1.599 53.484 52.037 -0.253 0.000 0.623 215 A CB -1.040 18.014 19.000 0.090 0.000 0.826 215 A HN 0.540 nan 8.150 nan 0.000 0.444 216 F N 0.853 120.649 119.950 -0.256 0.000 2.069 216 F HA -0.169 4.357 4.527 -0.002 0.000 0.298 216 F C 2.201 177.867 175.800 -0.225 0.000 1.113 216 F CA 2.132 60.038 58.000 -0.157 0.000 1.214 216 F CB -0.609 38.335 39.000 -0.095 0.000 0.978 216 F HN 0.022 nan 8.300 nan 0.000 0.474 217 V N 0.656 120.225 119.914 -0.574 0.000 2.307 217 V HA -0.277 3.842 4.120 -0.002 0.000 0.245 217 V C 2.703 178.484 176.094 -0.521 0.000 1.045 217 V CA 2.034 63.986 62.300 -0.580 0.000 1.024 217 V CB -1.128 30.627 31.823 -0.113 0.000 0.651 217 V HN 0.595 nan 8.190 nan 0.000 0.449 218 S N 0.384 115.717 115.700 -0.613 0.000 2.368 218 S HA -0.204 4.265 4.470 -0.002 0.000 0.225 218 S C 1.943 176.219 174.600 -0.540 0.000 1.030 218 S CA 1.759 59.496 58.200 -0.772 0.000 0.999 218 S CB -0.613 61.624 63.200 -1.606 0.000 0.844 218 S HN 0.397 nan 8.310 nan 0.000 0.459 219 L N 2.054 122.996 121.223 -0.467 0.000 2.023 219 L HA 0.156 4.495 4.340 -0.002 0.000 0.205 219 L C 1.742 178.457 176.870 -0.259 0.000 1.073 219 L CA 1.941 56.604 54.840 -0.296 0.000 0.745 219 L CB -0.876 41.073 42.059 -0.184 0.000 0.900 219 L HN 0.169 nan 8.230 nan 0.000 0.435 220 N N -1.514 116.947 118.700 -0.399 0.000 2.405 220 N HA 0.114 4.853 4.740 -0.002 0.000 0.175 220 N C 1.462 176.745 175.510 -0.379 0.000 1.051 220 N CA 0.825 53.632 53.050 -0.405 0.000 0.899 220 N CB 0.158 38.292 38.487 -0.588 0.000 1.000 220 N HN 0.307 nan 8.380 nan 0.000 0.451 221 L N -1.169 119.801 121.223 -0.422 0.000 2.515 221 L HA 0.253 4.592 4.340 -0.002 0.000 0.223 221 L C 1.102 177.886 176.870 -0.142 0.000 1.079 221 L CA 0.206 54.886 54.840 -0.267 0.000 0.857 221 L CB 0.344 42.235 42.059 -0.279 0.000 1.050 221 L HN -0.040 nan 8.230 nan 0.000 0.476 222 V N -1.675 118.150 119.914 -0.148 0.000 2.870 222 V HA 0.030 4.149 4.120 -0.002 0.000 0.232 222 V C 2.089 178.163 176.094 -0.033 0.000 1.161 222 V CA 0.424 62.689 62.300 -0.058 0.000 1.204 222 V CB 0.692 32.505 31.823 -0.017 0.000 1.003 222 V HN -0.022 nan 8.190 nan 0.000 0.499 223 V N 0.435 120.307 119.914 -0.070 0.000 2.270 223 V HA -0.240 3.878 4.120 -0.002 0.000 0.245 223 V C 2.433 178.546 176.094 0.031 0.000 1.043 223 V CA 2.243 64.532 62.300 -0.018 0.000 1.014 223 V CB -0.702 31.090 31.823 -0.051 0.000 0.645 223 V HN 0.474 nan 8.190 nan 0.000 0.447 224 K N -0.154 120.264 120.400 0.030 0.000 2.057 224 K HA -0.133 4.186 4.320 -0.002 0.000 0.207 224 K C -0.038 176.642 176.600 0.134 0.000 1.049 224 K CA 1.860 58.222 56.287 0.125 0.000 0.931 224 K CB -1.242 31.343 32.500 0.142 0.000 0.714 224 K HN 0.442 nan 8.250 nan 0.000 0.440 225 P HA -0.172 nan 4.420 nan 0.000 0.218 225 P C 1.294 178.640 177.300 0.076 0.000 1.149 225 P CA 0.981 64.126 63.100 0.075 0.000 0.817 225 P CB 0.027 31.747 31.700 0.033 0.000 0.785 226 M N -0.649 118.985 119.600 0.057 0.000 2.117 226 M HA -0.139 4.339 4.480 -0.002 0.000 0.262 226 M C 1.827 178.151 176.300 0.038 0.000 1.065 226 M CA 1.922 57.250 55.300 0.047 0.000 1.114 226 M CB -1.048 31.575 32.600 0.040 0.000 1.361 226 M HN -0.089 nan 8.290 nan 0.000 0.408 227 I N -0.329 120.270 120.570 0.048 0.000 2.286 227 I HA -0.277 3.892 4.170 -0.002 0.000 0.248 227 I C 2.326 178.459 176.117 0.026 0.000 1.115 227 I CA 0.833 62.121 61.300 -0.019 0.000 1.392 227 I CB -0.427 37.589 38.000 0.026 0.000 1.065 227 I HN 0.080 nan 8.210 nan 0.000 0.418 228 V N 1.563 121.591 119.914 0.190 0.000 2.261 228 V HA -0.278 3.841 4.120 -0.002 0.000 0.246 228 V C 2.493 178.702 176.094 0.191 0.000 1.047 228 V CA 2.416 64.896 62.300 0.301 0.000 1.015 228 V CB -0.787 31.175 31.823 0.232 0.000 0.642 228 V HN 0.615 nan 8.190 nan 0.000 0.446 229 E N -0.433 119.837 120.200 0.118 0.000 2.230 229 E HA -0.091 4.258 4.350 -0.002 0.000 0.192 229 E C 1.870 178.522 176.600 0.085 0.000 0.987 229 E CA 1.431 57.886 56.400 0.092 0.000 0.841 229 E CB -0.107 29.635 29.700 0.069 0.000 0.783 229 E HN 0.514 nan 8.360 nan 0.000 0.481 230 S N -0.227 115.511 115.700 0.064 0.000 2.512 230 S HA 0.301 4.770 4.470 -0.002 0.000 0.216 230 S C 1.591 176.220 174.600 0.048 0.000 1.006 230 S CA -0.250 57.988 58.200 0.064 0.000 0.915 230 S CB 0.346 63.575 63.200 0.048 0.000 0.824 230 S HN 0.234 nan 8.310 nan 0.000 0.497 231 I N -0.722 119.816 120.570 -0.053 0.000 3.534 231 I HA 0.177 4.345 4.170 -0.002 0.000 0.251 231 I C 1.398 177.539 176.117 0.040 0.000 1.136 231 I CA 0.377 61.571 61.300 -0.176 0.000 1.475 231 I CB -0.335 37.339 38.000 -0.544 0.000 1.526 231 I HN 0.149 nan 8.210 nan 0.000 0.454 232 F N 2.088 122.078 119.950 0.066 0.000 2.069 232 F HA -0.213 4.313 4.527 -0.002 0.000 0.298 232 F C 2.612 178.463 175.800 0.086 0.000 1.113 232 F CA 1.592 59.636 58.000 0.072 0.000 1.214 232 F CB -0.160 38.837 39.000 -0.005 0.000 0.978 232 F HN -0.094 nan 8.300 nan 0.000 0.474 233 K N -0.436 120.130 120.400 0.276 0.000 2.025 233 K HA -0.116 4.202 4.320 -0.002 0.000 0.207 233 K C -0.643 176.056 176.600 0.165 0.000 1.049 233 K CA 1.417 57.808 56.287 0.174 0.000 0.933 233 K CB -1.376 31.196 32.500 0.120 0.000 0.714 233 K HN 0.168 nan 8.250 nan 0.000 0.438 234 P HA -0.156 nan 4.420 nan 0.000 0.216 234 P C 1.155 178.597 177.300 0.237 0.000 1.150 234 P CA 1.115 64.326 63.100 0.186 0.000 0.837 234 P CB 0.083 31.900 31.700 0.194 0.000 0.786 235 L N -0.905 120.492 121.223 0.291 0.000 2.046 235 L HA -0.231 4.107 4.340 -0.002 0.000 0.208 235 L C 2.612 179.670 176.870 0.312 0.000 1.077 235 L CA 1.587 56.635 54.840 0.346 0.000 0.747 235 L CB -0.834 41.462 42.059 0.395 0.000 0.896 235 L HN 0.039 nan 8.230 nan 0.000 0.432 236 Q N -0.748 119.200 119.800 0.246 0.000 2.096 236 Q HA -0.303 4.036 4.340 -0.002 0.000 0.204 236 Q C 2.169 178.279 176.000 0.183 0.000 0.982 236 Q CA 1.788 57.704 55.803 0.188 0.000 0.850 236 Q CB -0.145 28.669 28.738 0.127 0.000 0.901 236 Q HN 0.383 nan 8.270 nan 0.000 0.422 237 Q N 0.631 120.531 119.800 0.167 0.000 2.050 237 Q HA -0.187 4.152 4.340 -0.002 0.000 0.202 237 Q C 2.044 178.184 176.000 0.233 0.000 0.980 237 Q CA 1.545 57.447 55.803 0.165 0.000 0.840 237 Q CB -0.043 28.764 28.738 0.114 0.000 0.898 237 Q HN 0.241 nan 8.270 nan 0.000 0.424 238 Q N -0.460 119.474 119.800 0.224 0.000 2.084 238 Q HA -0.101 4.238 4.340 -0.002 0.000 0.202 238 Q C 2.012 177.981 176.000 -0.051 0.000 0.978 238 Q CA 1.541 57.469 55.803 0.208 0.000 0.844 238 Q CB -0.465 28.515 28.738 0.402 0.000 0.898 238 Q HN 0.524 nan 8.270 nan 0.000 0.426 239 A N -0.055 122.774 122.820 0.015 0.000 1.902 239 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 239 A C 1.847 179.289 177.584 -0.238 0.000 1.181 239 A CA 1.412 53.277 52.037 -0.287 0.000 0.623 239 A CB -1.145 17.908 19.000 0.090 0.000 0.818 239 A HN 0.581 nan 8.150 nan 0.000 0.443 240 W N 1.024 122.226 121.300 -0.163 0.000 2.338 240 W HA -0.178 4.481 4.660 -0.002 0.000 0.304 240 W C 1.842 178.267 176.519 -0.157 0.000 1.212 240 W CA 1.943 59.216 57.345 -0.120 0.000 1.264 240 W CB -0.117 29.314 29.460 -0.050 0.000 1.142 240 W HN 0.475 nan 8.180 nan 0.000 0.512 241 E N -0.571 119.567 120.200 -0.103 0.000 2.268 241 E HA -0.176 4.173 4.350 -0.002 0.000 0.195 241 E C 0.787 177.142 176.600 -0.408 0.000 0.995 241 E CA 1.053 57.272 56.400 -0.302 0.000 0.836 241 E CB -0.303 29.389 29.700 -0.014 0.000 0.763 241 E HN 0.384 nan 8.360 nan 0.000 0.491 242 N N 0.563 118.938 118.700 -0.541 0.000 2.275 242 N HA 0.035 4.773 4.740 -0.002 0.000 0.236 242 N C -0.481 174.660 175.510 -0.615 0.000 1.154 242 N CA -0.107 52.562 53.050 -0.634 0.000 0.866 242 N CB 0.551 38.437 38.487 -1.001 0.000 1.093 242 N HN -0.019 nan 8.380 nan 0.000 0.515 243 N N 1.209 119.611 118.700 -0.498 0.000 2.721 243 N HA -0.236 4.503 4.740 -0.002 0.000 0.249 243 N C -1.437 173.890 175.510 -0.305 0.000 1.072 243 N CA 0.533 53.369 53.050 -0.356 0.000 0.710 243 N CB -0.907 37.410 38.487 -0.284 0.000 0.993 243 N HN 0.314 nan 8.380 nan 0.000 0.547 244 D N -0.506 119.687 120.400 -0.346 0.000 2.396 244 D HA 0.275 4.914 4.640 -0.002 0.000 0.225 244 D C 1.172 177.576 176.300 0.174 0.000 1.121 244 D CA 0.328 54.307 54.000 -0.035 0.000 0.853 244 D CB 0.498 41.205 40.800 -0.156 0.000 1.043 244 D HN 0.364 nan 8.370 nan 0.000 0.500 245 T N 0.994 115.825 114.554 0.461 0.000 3.044 245 T HA -0.030 4.319 4.350 -0.002 0.000 0.250 245 T C 1.695 176.445 174.700 0.083 0.000 1.081 245 T CA -0.194 62.088 62.100 0.304 0.000 1.040 245 T CB 0.180 69.284 68.868 0.393 0.000 0.962 245 T HN 0.245 nan 8.240 nan 0.000 0.506 246 L N 0.856 121.947 121.223 -0.221 0.000 2.068 246 L HA 0.352 4.691 4.340 -0.002 0.000 0.204 246 L C 2.134 178.825 176.870 -0.298 0.000 1.076 246 L CA 1.210 55.618 54.840 -0.719 0.000 0.753 246 L CB -1.048 40.412 42.059 -0.998 0.000 0.910 246 L HN 0.263 nan 8.230 nan 0.000 0.439 247 L N 0.486 121.655 121.223 -0.089 0.000 2.042 247 L HA -0.088 4.251 4.340 -0.002 0.000 0.210 247 L C -0.583 176.303 176.870 0.026 0.000 1.076 247 L CA 2.055 56.898 54.840 0.005 0.000 0.749 247 L CB -1.780 40.336 42.059 0.096 0.000 0.893 247 L HN 0.182 nan 8.230 nan 0.000 0.432 248 P HA -0.161 nan 4.420 nan 0.000 0.216 248 P C 2.092 179.386 177.300 -0.009 0.000 1.150 248 P CA 1.490 64.618 63.100 0.046 0.000 0.837 248 P CB -0.016 31.734 31.700 0.083 0.000 0.786 249 L N -1.667 119.520 121.223 -0.060 0.000 2.056 249 L HA -0.144 4.194 4.340 -0.002 0.000 0.207 249 L C 2.363 179.161 176.870 -0.119 0.000 1.078 249 L CA 0.898 55.689 54.840 -0.082 0.000 0.749 249 L CB -1.007 40.956 42.059 -0.161 0.000 0.901 249 L HN -0.002 nan 8.230 nan 0.000 0.433 250 L N 0.312 121.438 121.223 -0.161 0.000 1.989 250 L HA -0.218 4.121 4.340 -0.002 0.000 0.211 250 L C 2.327 179.110 176.870 -0.145 0.000 1.071 250 L CA 1.850 56.588 54.840 -0.169 0.000 0.749 250 L CB -0.409 41.616 42.059 -0.056 0.000 0.890 250 L HN 0.091 nan 8.230 nan 0.000 0.431 251 I N -0.420 120.099 120.570 -0.086 0.000 2.286 251 I HA -0.272 3.897 4.170 -0.002 0.000 0.248 251 I C 2.003 177.955 176.117 -0.275 0.000 1.115 251 I CA 1.212 62.407 61.300 -0.176 0.000 1.392 251 I CB -0.555 37.443 38.000 -0.002 0.000 1.065 251 I HN 0.306 nan 8.210 nan 0.000 0.418 252 D N 0.131 120.442 120.400 -0.148 0.000 2.149 252 D HA -0.185 4.454 4.640 -0.002 0.000 0.198 252 D C 2.321 178.539 176.300 -0.136 0.000 0.990 252 D CA 1.402 55.326 54.000 -0.126 0.000 0.839 252 D CB -0.092 40.677 40.800 -0.051 0.000 0.948 252 D HN 0.150 nan 8.370 nan 0.000 0.460 253 S N -0.200 115.439 115.700 -0.102 0.000 2.368 253 S HA -0.155 4.314 4.470 -0.002 0.000 0.224 253 S C 1.838 176.374 174.600 -0.106 0.000 1.029 253 S CA 1.097 59.263 58.200 -0.058 0.000 0.988 253 S CB -0.022 63.180 63.200 0.002 0.000 0.838 253 S HN 0.245 nan 8.310 nan 0.000 0.462 254 Q N 0.376 120.017 119.800 -0.266 0.000 2.124 254 Q HA -0.024 4.314 4.340 -0.002 0.000 0.202 254 Q C 2.226 177.888 176.000 -0.564 0.000 0.977 254 Q CA 1.444 56.938 55.803 -0.515 0.000 0.850 254 Q CB -0.328 27.737 28.738 -1.121 0.000 0.901 254 Q HN 0.502 nan 8.270 nan 0.000 0.429 255 L N 0.651 121.517 121.223 -0.595 0.000 2.191 255 L HA -0.202 4.136 4.340 -0.002 0.000 0.212 255 L C 2.249 179.011 176.870 -0.179 0.000 1.103 255 L CA 1.083 55.675 54.840 -0.412 0.000 0.769 255 L CB -0.288 41.573 42.059 -0.329 0.000 0.908 255 L HN 0.182 nan 8.230 nan 0.000 0.438 256 K N -0.100 120.224 120.400 -0.126 0.000 2.057 256 K HA -0.180 4.139 4.320 -0.002 0.000 0.207 256 K C 1.674 178.249 176.600 -0.043 0.000 1.049 256 K CA 1.558 57.806 56.287 -0.065 0.000 0.931 256 K CB -0.151 32.319 32.500 -0.052 0.000 0.714 256 K HN 0.308 nan 8.250 nan 0.000 0.440 257 D N 0.717 121.122 120.400 0.009 0.000 2.084 257 D HA -0.147 4.492 4.640 -0.002 0.000 0.194 257 D C 1.881 177.963 176.300 -0.364 0.000 0.990 257 D CA 1.398 55.384 54.000 -0.024 0.000 0.826 257 D CB -0.332 40.668 40.800 0.332 0.000 0.971 257 D HN 0.183 nan 8.370 nan 0.000 0.453 258 A N 1.113 123.917 122.820 -0.026 0.000 1.908 258 A HA -0.244 4.075 4.320 -0.002 0.000 0.218 258 A C 2.086 179.660 177.584 -0.018 0.000 1.181 258 A CA 1.755 53.828 52.037 0.060 0.000 0.627 258 A CB -0.633 18.479 19.000 0.186 0.000 0.818 258 A HN 0.241 nan 8.150 nan 0.000 0.445 259 E N -0.945 119.235 120.200 -0.033 0.000 2.077 259 E HA -0.206 4.142 4.350 -0.002 0.000 0.193 259 E C 2.283 178.900 176.600 0.028 0.000 0.989 259 E CA 1.182 57.584 56.400 0.003 0.000 0.800 259 E CB -0.175 29.521 29.700 -0.006 0.000 0.746 259 E HN 0.631 nan 8.360 nan 0.000 0.452 260 R N 0.378 120.881 120.500 0.005 0.000 2.091 260 R HA -0.180 4.159 4.340 -0.002 0.000 0.238 260 R C 1.963 178.442 176.300 0.298 0.000 1.136 260 R CA 1.776 57.953 56.100 0.128 0.000 0.959 260 R CB -0.182 30.196 30.300 0.131 0.000 0.856 260 R HN 0.405 nan 8.270 nan 0.000 0.437 261 H N -1.290 117.928 119.070 0.247 0.000 2.353 261 H HA -0.070 4.484 4.556 -0.002 0.000 0.300 261 H C 2.356 177.565 175.328 -0.198 0.000 1.090 261 H CA 1.110 57.244 56.048 0.144 0.000 1.327 261 H CB -0.010 29.856 29.762 0.173 0.000 1.383 261 H HN 0.208 nan 8.280 nan 0.000 0.508 262 S N 0.532 116.265 115.700 0.055 0.000 2.368 262 S HA -0.157 4.312 4.470 -0.002 0.000 0.225 262 S C 2.140 176.734 174.600 -0.010 0.000 1.030 262 S CA 0.981 59.167 58.200 -0.024 0.000 0.999 262 S CB -0.014 63.203 63.200 0.028 0.000 0.844 262 S HN 0.313 nan 8.310 nan 0.000 0.459 263 R N 0.438 120.983 120.500 0.076 0.000 2.080 263 R HA -0.109 4.230 4.340 -0.002 0.000 0.236 263 R C 2.494 178.933 176.300 0.231 0.000 1.137 263 R CA 1.839 58.023 56.100 0.140 0.000 0.943 263 R CB -0.696 29.699 30.300 0.158 0.000 0.846 263 R HN 0.805 nan 8.270 nan 0.000 0.431 264 W N 1.609 123.056 121.300 0.245 0.000 2.388 264 W HA -0.116 4.542 4.660 -0.003 0.000 0.294 264 W C 1.668 178.417 176.519 0.383 0.000 1.212 264 W CA 1.160 58.707 57.345 0.337 0.000 1.271 264 W CB -0.762 28.905 29.460 0.346 0.000 1.126 264 W HN 0.047 nan 8.180 nan 0.000 0.535 265 S N 1.359 116.804 115.700 -0.424 0.000 2.383 265 S HA -0.161 4.308 4.470 -0.002 0.000 0.227 265 S C 1.761 176.440 174.600 0.131 0.000 1.026 265 S CA 1.051 59.042 58.200 -0.349 0.000 0.981 265 S CB -0.486 62.340 63.200 -0.624 0.000 0.818 265 S HN 0.050 nan 8.310 nan 0.000 0.472 266 K N 2.226 122.689 120.400 0.106 0.000 2.097 266 K HA 0.208 4.526 4.320 -0.002 0.000 0.205 266 K C 2.468 179.229 176.600 0.268 0.000 1.050 266 K CA 1.297 57.687 56.287 0.170 0.000 0.938 266 K CB -1.202 31.373 32.500 0.124 0.000 0.718 266 K HN 0.505 nan 8.250 nan 0.000 0.442 267 A N 1.398 124.425 122.820 0.344 0.000 1.933 267 A HA -0.141 4.177 4.320 -0.002 0.000 0.218 267 A C 2.201 180.143 177.584 0.597 0.000 1.175 267 A CA 1.197 53.501 52.037 0.445 0.000 0.628 267 A CB -0.496 18.790 19.000 0.476 0.000 0.814 267 A HN 0.209 nan 8.150 nan 0.000 0.444 268 L N -0.095 121.463 121.223 0.559 0.000 2.056 268 L HA -0.077 4.262 4.340 -0.002 0.000 0.207 268 L C 2.389 179.494 176.870 0.393 0.000 1.078 268 L CA 1.755 56.765 54.840 0.283 0.000 0.749 268 L CB -0.568 41.363 42.059 -0.214 0.000 0.901 268 L HN 0.152 nan 8.230 nan 0.000 0.433 269 V N 0.200 120.350 119.914 0.394 0.000 2.287 269 V HA -0.361 3.757 4.120 -0.002 0.000 0.248 269 V C 2.649 178.942 176.094 0.332 0.000 1.053 269 V CA 2.236 64.757 62.300 0.368 0.000 1.027 269 V CB -0.829 31.170 31.823 0.292 0.000 0.646 269 V HN 0.575 nan 8.190 nan 0.000 0.447 270 K N -0.392 120.197 120.400 0.315 0.000 2.063 270 K HA -0.302 4.016 4.320 -0.002 0.000 0.208 270 K C 2.226 179.008 176.600 0.304 0.000 1.048 270 K CA 2.276 58.727 56.287 0.274 0.000 0.928 270 K CB -0.336 32.313 32.500 0.248 0.000 0.713 270 K HN 0.641 nan 8.250 nan 0.000 0.442 271 H N -0.176 119.065 119.070 0.285 0.000 2.321 271 H HA -0.003 4.551 4.556 -0.002 0.000 0.300 271 H C 1.706 177.179 175.328 0.243 0.000 1.087 271 H CA 2.092 58.291 56.048 0.252 0.000 1.319 271 H CB -0.232 29.719 29.762 0.316 0.000 1.379 271 H HN 0.356 nan 8.280 nan 0.000 0.501 272 A N 0.426 123.460 122.820 0.356 0.000 1.933 272 A HA -0.089 4.230 4.320 -0.002 0.000 0.218 272 A C 2.312 180.032 177.584 0.225 0.000 1.175 272 A CA 1.456 53.698 52.037 0.342 0.000 0.628 272 A CB -0.781 18.544 19.000 0.543 0.000 0.814 272 A HN 0.484 nan 8.150 nan 0.000 0.444 273 L N -0.367 120.983 121.223 0.212 0.000 2.551 273 L HA -0.092 4.247 4.340 -0.002 0.000 0.228 273 L C 2.048 178.966 176.870 0.081 0.000 1.153 273 L CA 0.468 55.403 54.840 0.159 0.000 0.851 273 L CB -0.518 41.655 42.059 0.190 0.000 0.959 273 L HN 0.476 nan 8.230 nan 0.000 0.451 274 E N 0.157 120.391 120.200 0.056 0.000 2.160 274 E HA -0.190 4.159 4.350 -0.002 0.000 0.195 274 E C 0.798 177.341 176.600 -0.095 0.000 0.991 274 E CA 0.611 56.998 56.400 -0.021 0.000 0.810 274 E CB -0.118 29.561 29.700 -0.034 0.000 0.742 274 E HN 0.300 nan 8.360 nan 0.000 0.466 275 N N 0.785 119.418 118.700 -0.112 0.000 2.406 275 N HA 0.035 4.774 4.740 -0.002 0.000 0.251 275 N C -2.132 173.367 175.510 -0.020 0.000 1.069 275 N CA -2.133 50.849 53.050 -0.114 0.000 0.947 275 N CB 1.224 39.616 38.487 -0.157 0.000 1.111 275 N HN -0.241 nan 8.380 nan 0.000 0.497 276 P HA -0.067 nan 4.420 nan 0.000 0.219 276 P C 0.405 177.724 177.300 0.031 0.000 1.146 276 P CA 0.902 64.007 63.100 0.009 0.000 0.808 276 P CB 0.402 32.094 31.700 -0.013 0.000 0.779 277 D N -0.824 119.582 120.400 0.010 0.000 2.182 277 D HA -0.151 4.488 4.640 -0.002 0.000 0.201 277 D C 1.544 177.858 176.300 0.023 0.000 0.986 277 D CA 0.951 54.957 54.000 0.010 0.000 0.847 277 D CB -0.811 39.987 40.800 -0.004 0.000 0.942 277 D HN 0.142 nan 8.370 nan 0.000 0.467 278 N N 0.042 118.774 118.700 0.054 0.000 2.381 278 N HA -0.145 4.593 4.740 -0.002 0.000 0.182 278 N C 1.657 177.206 175.510 0.064 0.000 1.025 278 N CA 0.425 53.518 53.050 0.072 0.000 0.888 278 N CB -0.376 38.199 38.487 0.148 0.000 0.965 278 N HN 0.474 nan 8.380 nan 0.000 0.438 279 H N 0.725 119.802 119.070 0.012 0.000 2.319 279 H HA -0.044 4.510 4.556 -0.002 0.000 0.299 279 H C 1.637 176.950 175.328 -0.025 0.000 1.092 279 H CA 1.730 57.784 56.048 0.011 0.000 1.302 279 H CB 0.245 30.015 29.762 0.014 0.000 1.373 279 H HN 0.209 nan 8.280 nan 0.000 0.497 280 A N 0.309 123.130 122.820 0.001 0.000 1.969 280 A HA -0.075 4.244 4.320 -0.002 0.000 0.218 280 A C 2.806 180.268 177.584 -0.202 0.000 1.169 280 A CA 1.284 53.271 52.037 -0.082 0.000 0.635 280 A CB -0.678 18.297 19.000 -0.043 0.000 0.810 280 A HN 0.284 nan 8.150 nan 0.000 0.445 281 V N 0.222 119.988 119.914 -0.246 0.000 2.270 281 V HA -0.264 3.854 4.120 -0.002 0.000 0.245 281 V C 2.420 178.191 176.094 -0.539 0.000 1.043 281 V CA 2.105 64.108 62.300 -0.496 0.000 1.014 281 V CB -0.677 30.873 31.823 -0.455 0.000 0.645 281 V HN 0.579 nan 8.190 nan 0.000 0.447 282 I N -0.283 120.145 120.570 -0.236 0.000 2.179 282 I HA -0.241 3.928 4.170 -0.002 0.000 0.242 282 I C 2.595 178.671 176.117 -0.068 0.000 1.088 282 I CA 1.654 62.932 61.300 -0.037 0.000 1.357 282 I CB -0.481 37.537 38.000 0.030 0.000 1.051 282 I HN 0.368 nan 8.210 nan 0.000 0.409 283 E N 0.810 120.891 120.200 -0.198 0.000 2.097 283 E HA -0.213 4.136 4.350 -0.002 0.000 0.196 283 E C 2.288 178.843 176.600 -0.075 0.000 1.000 283 E CA 1.339 57.645 56.400 -0.157 0.000 0.804 283 E CB -0.359 29.214 29.700 -0.211 0.000 0.740 283 E HN 0.631 nan 8.360 nan 0.000 0.454 284 G N 0.743 109.460 108.800 -0.138 0.000 2.446 284 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.217 284 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.217 284 G C 1.051 175.974 174.900 0.038 0.000 1.168 284 G CA 0.589 45.618 45.100 -0.118 0.000 0.771 284 G HN 0.233 nan 8.290 nan 0.000 0.551 285 W N 0.741 122.067 121.300 0.043 0.000 2.381 285 W HA 0.159 4.818 4.660 -0.002 0.000 0.301 285 W C 2.551 179.183 176.519 0.188 0.000 1.205 285 W CA 0.008 57.439 57.345 0.143 0.000 1.285 285 W CB -0.942 28.586 29.460 0.113 0.000 1.133 285 W HN 0.177 nan 8.180 nan 0.000 0.521 286 I N 0.480 121.226 120.570 0.294 0.000 2.163 286 I HA -0.306 3.862 4.170 -0.002 0.000 0.243 286 I C 2.369 178.582 176.117 0.160 0.000 1.085 286 I CA 1.457 62.866 61.300 0.182 0.000 1.347 286 I CB -0.495 37.551 38.000 0.078 0.000 1.044 286 I HN -0.154 nan 8.210 nan 0.000 0.408 287 E N 0.759 121.021 120.200 0.103 0.000 2.153 287 E HA -0.248 4.101 4.350 -0.002 0.000 0.194 287 E C 1.986 178.611 176.600 0.041 0.000 0.988 287 E CA 0.992 57.426 56.400 0.057 0.000 0.811 287 E CB -0.333 29.379 29.700 0.020 0.000 0.746 287 E HN 0.465 nan 8.360 nan 0.000 0.466 288 K N -0.424 120.013 120.400 0.060 0.000 2.057 288 K HA -0.157 4.161 4.320 -0.002 0.000 0.207 288 K C 1.634 178.110 176.600 -0.206 0.000 1.049 288 K CA 1.346 57.581 56.287 -0.086 0.000 0.931 288 K CB -0.109 32.347 32.500 -0.074 0.000 0.714 288 K HN 0.106 nan 8.250 nan 0.000 0.440 289 W N 0.498 121.812 121.300 0.024 0.000 2.872 289 W HA 0.204 4.862 4.660 -0.002 0.000 0.266 289 W C 2.090 178.603 176.519 -0.009 0.000 1.276 289 W CA -0.350 56.991 57.345 -0.006 0.000 1.471 289 W CB 0.319 29.762 29.460 -0.028 0.000 1.071 289 W HN -0.047 nan 8.180 nan 0.000 0.619 290 R N 0.261 120.870 120.500 0.182 0.000 2.096 290 R HA -0.129 4.209 4.340 -0.002 0.000 0.235 290 R C -0.653 175.689 176.300 0.069 0.000 1.127 290 R CA 1.393 57.560 56.100 0.112 0.000 0.968 290 R CB -1.921 28.426 30.300 0.078 0.000 0.861 290 R HN 0.141 nan 8.270 nan 0.000 0.440 291 P HA -0.155 nan 4.420 nan 0.000 0.215 291 P C 1.461 178.771 177.300 0.018 0.000 1.157 291 P CA 1.156 64.261 63.100 0.010 0.000 0.868 291 P CB -0.088 31.598 31.700 -0.024 0.000 0.788 292 L N -1.056 120.181 121.223 0.022 0.000 2.012 292 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 292 L C 2.439 179.359 176.870 0.082 0.000 1.073 292 L CA 1.796 56.664 54.840 0.048 0.000 0.748 292 L CB -1.035 41.070 42.059 0.077 0.000 0.891 292 L HN -0.032 nan 8.230 nan 0.000 0.431 293 A N -0.510 122.378 122.820 0.113 0.000 1.902 293 A HA -0.232 4.086 4.320 -0.002 0.000 0.217 293 A C 1.884 179.504 177.584 0.061 0.000 1.181 293 A CA 1.937 54.030 52.037 0.093 0.000 0.623 293 A CB -0.495 18.564 19.000 0.097 0.000 0.818 293 A HN 0.368 nan 8.150 nan 0.000 0.443 294 D N -0.491 119.940 120.400 0.052 0.000 2.117 294 D HA -0.113 4.526 4.640 -0.002 0.000 0.197 294 D C 2.192 178.510 176.300 0.029 0.000 0.987 294 D CA 1.098 55.120 54.000 0.037 0.000 0.829 294 D CB -0.325 40.493 40.800 0.030 0.000 0.961 294 D HN 0.420 nan 8.370 nan 0.000 0.460 295 R N 0.506 121.020 120.500 0.024 0.000 2.081 295 R HA -0.040 4.299 4.340 -0.002 0.000 0.235 295 R C 2.280 178.591 176.300 0.019 0.000 1.131 295 R CA 1.200 57.309 56.100 0.014 0.000 0.960 295 R CB -0.242 30.060 30.300 0.004 0.000 0.856 295 R HN 0.099 nan 8.270 nan 0.000 0.436 296 A N 1.145 123.984 122.820 0.032 0.000 1.883 296 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 296 A C 2.354 179.965 177.584 0.047 0.000 1.186 296 A CA 1.867 53.928 52.037 0.039 0.000 0.624 296 A CB -0.714 18.319 19.000 0.056 0.000 0.822 296 A HN 0.420 nan 8.150 nan 0.000 0.444 297 A N -0.455 122.392 122.820 0.045 0.000 1.898 297 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 297 A C 1.917 179.545 177.584 0.072 0.000 1.181 297 A CA 1.679 53.751 52.037 0.059 0.000 0.620 297 A CB -0.518 18.509 19.000 0.046 0.000 0.819 297 A HN 0.618 nan 8.150 nan 0.000 0.442 298 E N -0.215 120.009 120.200 0.040 0.000 2.077 298 E HA -0.087 4.261 4.350 -0.002 0.000 0.193 298 E C 2.287 178.888 176.600 0.001 0.000 0.989 298 E CA 1.055 57.468 56.400 0.021 0.000 0.800 298 E CB -0.275 29.431 29.700 0.011 0.000 0.746 298 E HN 0.613 nan 8.360 nan 0.000 0.452 299 A N 0.479 123.297 122.820 -0.003 0.000 1.898 299 A HA -0.208 4.111 4.320 -0.002 0.000 0.216 299 A C 2.030 179.562 177.584 -0.087 0.000 1.181 299 A CA 1.315 53.327 52.037 -0.041 0.000 0.620 299 A CB -0.776 18.203 19.000 -0.036 0.000 0.819 299 A HN 0.403 nan 8.150 nan 0.000 0.442 300 Y N 0.476 120.667 120.300 -0.182 0.000 2.128 300 Y HA -0.192 4.357 4.550 -0.002 0.000 0.284 300 Y C 1.995 177.777 175.900 -0.197 0.000 1.154 300 Y CA 2.029 59.960 58.100 -0.282 0.000 1.149 300 Y CB -0.312 37.985 38.460 -0.273 0.000 0.976 300 Y HN 0.215 nan 8.280 nan 0.000 0.505 301 L N -0.370 120.824 121.223 -0.049 0.000 2.083 301 L HA -0.212 4.127 4.340 -0.002 0.000 0.209 301 L C 2.776 179.566 176.870 -0.134 0.000 1.083 301 L CA 1.608 56.407 54.840 -0.069 0.000 0.752 301 L CB -0.773 41.311 42.059 0.041 0.000 0.899 301 L HN 0.389 nan 8.230 nan 0.000 0.433 302 S N -0.464 115.165 115.700 -0.118 0.000 2.423 302 S HA -0.240 4.229 4.470 -0.002 0.000 0.231 302 S C 2.021 176.530 174.600 -0.152 0.000 1.014 302 S CA 1.049 59.187 58.200 -0.104 0.000 0.965 302 S CB -0.287 62.871 63.200 -0.071 0.000 0.785 302 S HN 0.428 nan 8.310 nan 0.000 0.495 303 M N 0.286 119.736 119.600 -0.250 0.000 2.156 303 M HA 0.066 4.544 4.480 -0.002 0.000 0.264 303 M C 2.086 178.207 176.300 -0.298 0.000 1.067 303 M CA 1.338 56.466 55.300 -0.288 0.000 1.131 303 M CB -0.269 32.082 32.600 -0.416 0.000 1.368 303 M HN 0.453 nan 8.290 nan 0.000 0.416 304 L N 0.131 121.100 121.223 -0.423 0.000 2.131 304 L HA -0.112 4.227 4.340 -0.002 0.000 0.210 304 L C 2.099 178.901 176.870 -0.113 0.000 1.092 304 L CA 1.847 56.506 54.840 -0.302 0.000 0.759 304 L CB -0.579 41.276 42.059 -0.340 0.000 0.903 304 L HN 0.273 nan 8.230 nan 0.000 0.435 305 S N -1.091 114.550 115.700 -0.099 0.000 2.461 305 S HA 0.019 4.487 4.470 -0.002 0.000 0.228 305 S C 1.060 175.643 174.600 -0.028 0.000 1.005 305 S CA 0.538 58.718 58.200 -0.035 0.000 0.942 305 S CB -0.394 62.788 63.200 -0.030 0.000 0.776 305 S HN 0.730 nan 8.310 nan 0.000 0.514 306 S N 1.331 116.999 115.700 -0.054 0.000 2.641 306 S HA 0.346 4.815 4.470 -0.002 0.000 0.261 306 S C -0.462 174.125 174.600 -0.021 0.000 1.257 306 S CA -0.762 57.414 58.200 -0.039 0.000 0.983 306 S CB 0.453 63.619 63.200 -0.056 0.000 0.990 306 S HN 0.152 nan 8.310 nan 0.000 0.572 307 D N 0.000 120.390 120.400 -0.016 0.000 6.856 307 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 307 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 307 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 307 D HN 0.000 nan 8.370 nan 0.000 0.683