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 1op3_1_K DATA FIRST_RESID 2 DATA SEQUENCE VVMTQSPSTL SASVGDTITI TcRASQSIET WLAWYQQKPG KAPKLLIYKA DATA SEQUENCE STLKTGVPSR FSGSGSGTEF TLTISGLQFD DFATYHcQHY AGYSATFGQG DATA SEQUENCE TRVEIKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR G 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.112 176.094 0.029 0.000 1.182 2 V CA 0.000 62.310 62.300 0.016 0.000 1.235 2 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 3 V N 5.361 125.288 119.914 0.022 0.000 2.459 3 V HA 0.637 4.757 4.120 -0.000 0.000 0.295 3 V C -0.157 175.956 176.094 0.032 0.000 1.029 3 V CA -0.549 61.772 62.300 0.034 0.000 0.874 3 V CB 1.951 33.796 31.823 0.037 0.000 0.985 3 V HN 0.782 nan 8.190 nan 0.000 0.438 4 M N 3.521 123.146 119.600 0.042 0.000 2.205 4 M HA 0.492 4.972 4.480 -0.000 0.000 0.344 4 M C -0.287 176.055 176.300 0.070 0.000 1.085 4 M CA -0.211 55.114 55.300 0.041 0.000 1.001 4 M CB 1.295 33.906 32.600 0.018 0.000 1.626 4 M HN 0.562 nan 8.290 nan 0.000 0.442 5 T N 3.388 117.990 114.554 0.080 0.000 2.812 5 T HA 0.495 4.844 4.350 -0.000 0.000 0.282 5 T C -0.133 174.642 174.700 0.126 0.000 0.990 5 T CA -0.691 61.468 62.100 0.098 0.000 0.960 5 T CB 1.726 70.644 68.868 0.084 0.000 0.948 5 T HN 0.498 nan 8.240 nan 0.000 0.438 6 Q N 1.347 121.236 119.800 0.149 0.000 2.214 6 Q HA 0.703 5.043 4.340 -0.000 0.000 0.251 6 Q C -0.394 175.705 176.000 0.165 0.000 0.936 6 Q CA -0.764 55.156 55.803 0.195 0.000 0.894 6 Q CB 1.755 30.640 28.738 0.244 0.000 1.252 6 Q HN 0.576 nan 8.270 nan 0.000 0.448 7 S N 1.672 117.476 115.700 0.175 0.000 2.575 7 S HA 0.577 5.047 4.470 -0.000 0.000 0.278 7 S C -2.644 172.032 174.600 0.127 0.000 1.139 7 S CA -1.428 56.850 58.200 0.131 0.000 0.954 7 S CB 1.313 64.577 63.200 0.107 0.000 1.054 7 S HN 0.375 nan 8.310 nan 0.000 0.483 8 P HA 0.435 nan 4.420 nan 0.000 0.297 8 P C 0.281 177.648 177.300 0.112 0.000 1.307 8 P CA -0.475 62.682 63.100 0.096 0.000 0.773 8 P CB 0.803 32.552 31.700 0.081 0.000 1.265 9 S N -1.726 114.031 115.700 0.095 0.000 2.406 9 S HA 0.041 4.511 4.470 -0.000 0.000 0.224 9 S C 0.626 175.284 174.600 0.098 0.000 1.030 9 S CA 1.072 59.331 58.200 0.098 0.000 0.958 9 S CB -0.266 62.978 63.200 0.075 0.000 0.811 9 S HN 0.539 nan 8.310 nan 0.000 0.489 10 T N 1.667 116.274 114.554 0.088 0.000 2.841 10 T HA 0.527 4.877 4.350 -0.000 0.000 0.285 10 T C -1.149 173.619 174.700 0.113 0.000 0.991 10 T CA -0.324 61.837 62.100 0.101 0.000 0.966 10 T CB 1.665 70.574 68.868 0.068 0.000 0.962 10 T HN 0.089 nan 8.240 nan 0.000 0.438 11 L N 3.244 124.551 121.223 0.140 0.000 2.298 11 L HA 0.581 4.921 4.340 -0.000 0.000 0.284 11 L C -0.410 176.570 176.870 0.183 0.000 1.013 11 L CA -0.312 54.607 54.840 0.133 0.000 0.824 11 L CB 0.995 43.115 42.059 0.101 0.000 1.221 11 L HN 0.582 nan 8.230 nan 0.000 0.418 12 S N 4.043 119.854 115.700 0.185 0.000 2.442 12 S HA 0.893 5.363 4.470 -0.000 0.000 0.297 12 S C -0.261 174.456 174.600 0.196 0.000 1.131 12 S CA -0.512 57.832 58.200 0.241 0.000 1.092 12 S CB 1.709 65.080 63.200 0.285 0.000 0.998 12 S HN 0.775 nan 8.310 nan 0.000 0.478 13 A N 2.335 125.302 122.820 0.245 0.000 2.588 13 A HA 0.866 5.185 4.320 -0.000 0.000 0.290 13 A C -0.573 177.145 177.584 0.223 0.000 1.136 13 A CA -0.797 51.352 52.037 0.188 0.000 0.681 13 A CB 1.108 20.185 19.000 0.129 0.000 1.282 13 A HN 0.604 nan 8.150 nan 0.000 0.421 14 S N -0.525 115.257 115.700 0.137 0.000 2.651 14 S HA 0.549 5.019 4.470 -0.000 0.000 0.291 14 S C 0.028 174.701 174.600 0.121 0.000 1.141 14 S CA -0.577 57.687 58.200 0.106 0.000 1.027 14 S CB 1.490 64.708 63.200 0.029 0.000 1.043 14 S HN 0.789 nan 8.310 nan 0.000 0.530 15 V N 2.017 121.958 119.914 0.046 0.000 2.720 15 V HA 0.323 4.443 4.120 -0.000 0.000 0.307 15 V C 1.537 177.564 176.094 -0.112 0.000 1.071 15 V CA 1.507 63.741 62.300 -0.111 0.000 1.199 15 V CB -0.248 31.304 31.823 -0.453 0.000 0.900 15 V HN 1.304 nan 8.190 nan 0.000 0.494 16 G N 3.356 112.072 108.800 -0.139 0.000 2.217 16 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.246 16 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.246 16 G C -0.068 174.767 174.900 -0.109 0.000 0.990 16 G CA 0.081 45.109 45.100 -0.120 0.000 0.627 16 G HN 0.700 nan 8.290 nan 0.000 0.522 17 D N 1.082 121.424 120.400 -0.098 0.000 2.362 17 D HA 0.500 5.140 4.640 -0.000 0.000 0.242 17 D C 0.546 176.766 176.300 -0.133 0.000 1.132 17 D CA 0.647 54.593 54.000 -0.089 0.000 0.907 17 D CB 0.811 41.578 40.800 -0.055 0.000 1.195 17 D HN 0.063 nan 8.370 nan 0.000 0.429 18 T N 1.559 116.042 114.554 -0.118 0.000 2.744 18 T HA 0.536 4.886 4.350 -0.000 0.000 0.291 18 T C 0.309 174.930 174.700 -0.132 0.000 0.957 18 T CA -0.507 61.507 62.100 -0.143 0.000 1.002 18 T CB -0.008 68.789 68.868 -0.119 0.000 0.919 18 T HN 0.265 nan 8.240 nan 0.000 0.468 19 I N 0.019 120.486 120.570 -0.172 0.000 2.892 19 I HA 0.820 4.990 4.170 -0.000 0.000 0.306 19 I C -0.551 175.460 176.117 -0.176 0.000 1.078 19 I CA -0.774 60.437 61.300 -0.149 0.000 1.032 19 I CB 2.624 40.535 38.000 -0.148 0.000 1.229 19 I HN 0.293 nan 8.210 nan 0.000 0.435 20 T N 5.249 119.724 114.554 -0.132 0.000 2.848 20 T HA 0.614 4.964 4.350 -0.000 0.000 0.285 20 T C -0.446 174.192 174.700 -0.104 0.000 0.995 20 T CA -0.285 61.733 62.100 -0.136 0.000 0.970 20 T CB 1.302 70.118 68.868 -0.086 0.000 0.976 20 T HN 0.408 nan 8.240 nan 0.000 0.441 21 I N 2.597 123.075 120.570 -0.154 0.000 2.377 21 I HA 0.379 4.549 4.170 -0.000 0.000 0.293 21 I C 0.433 176.602 176.117 0.088 0.000 0.987 21 I CA -0.625 60.650 61.300 -0.041 0.000 1.185 21 I CB 1.915 39.860 38.000 -0.093 0.000 1.341 21 I HN 0.470 nan 8.210 nan 0.000 0.455 22 T N 4.425 119.098 114.554 0.200 0.000 2.902 22 T HA 0.326 4.676 4.350 -0.000 0.000 0.283 22 T C -0.865 174.078 174.700 0.405 0.000 1.009 22 T CA -0.365 61.903 62.100 0.279 0.000 1.051 22 T CB 1.410 70.378 68.868 0.167 0.000 0.999 22 T HN 0.632 nan 8.240 nan 0.000 0.474 23 c N 3.994 122.862 118.600 0.448 0.000 2.431 23 c HA 0.665 5.234 4.570 -0.000 0.000 0.321 23 c C -0.647 173.621 174.090 0.297 0.000 1.202 23 c CA -0.745 55.773 56.329 0.314 0.000 1.398 23 c CB 0.032 42.611 42.510 0.114 0.000 2.047 23 c HN 0.938 nan 8.230 nan 0.000 0.465 24 R N 3.782 124.401 120.500 0.199 0.000 2.562 24 R HA 0.753 5.093 4.340 -0.000 0.000 0.298 24 R C -0.461 175.919 176.300 0.133 0.000 0.961 24 R CA -0.309 55.898 56.100 0.178 0.000 0.881 24 R CB 1.887 32.256 30.300 0.115 0.000 1.159 24 R HN 0.812 nan 8.270 nan 0.000 0.450 25 A N 0.914 123.822 122.820 0.147 0.000 2.312 25 A HA 0.287 4.607 4.320 -0.000 0.000 0.326 25 A C 0.975 178.585 177.584 0.042 0.000 1.172 25 A CA -0.636 51.441 52.037 0.067 0.000 0.821 25 A CB 1.078 20.110 19.000 0.054 0.000 1.166 25 A HN 0.878 nan 8.150 nan 0.000 0.493 26 S N 0.840 116.551 115.700 0.018 0.000 2.481 26 S HA -0.005 4.465 4.470 -0.000 0.000 0.231 26 S C 0.610 175.213 174.600 0.006 0.000 0.996 26 S CA 1.010 59.219 58.200 0.016 0.000 0.942 26 S CB -0.454 62.755 63.200 0.015 0.000 0.768 26 S HN 0.922 nan 8.310 nan 0.000 0.520 27 Q N -0.119 119.675 119.800 -0.009 0.000 2.511 27 Q HA 0.602 4.942 4.340 -0.000 0.000 0.289 27 Q C -0.978 175.008 176.000 -0.023 0.000 1.021 27 Q CA -0.918 54.877 55.803 -0.014 0.000 0.785 27 Q CB 1.201 29.929 28.738 -0.016 0.000 1.472 27 Q HN -0.003 nan 8.270 nan 0.000 0.411 28 S N 0.640 116.333 115.700 -0.012 0.000 2.546 28 S HA 0.158 4.628 4.470 -0.000 0.000 0.290 28 S C 0.576 175.159 174.600 -0.028 0.000 1.290 28 S CA -0.225 57.975 58.200 -0.001 0.000 1.069 28 S CB -0.232 62.970 63.200 0.002 0.000 0.846 28 S HN 0.597 nan 8.310 nan 0.000 0.495 29 I N 0.991 121.557 120.570 -0.007 0.000 3.817 29 I HA 0.427 4.597 4.170 -0.000 0.000 0.325 29 I C 0.511 176.666 176.117 0.063 0.000 1.550 29 I CA -0.621 60.635 61.300 -0.073 0.000 1.100 29 I CB -0.146 37.596 38.000 -0.430 0.000 1.216 29 I HN 0.535 nan 8.210 nan 0.000 0.481 30 E N 2.152 122.380 120.200 0.046 0.000 3.289 30 E HA -0.322 4.028 4.350 -0.000 0.000 0.386 30 E C 0.832 177.418 176.600 -0.023 0.000 1.526 30 E CA 2.582 58.946 56.400 -0.061 0.000 1.519 30 E CB -1.345 28.223 29.700 -0.221 0.000 1.657 30 E HN 0.631 nan 8.360 nan 0.000 0.479 31 T N -2.820 111.549 114.554 -0.308 0.000 3.228 31 T HA 0.375 4.725 4.350 -0.000 0.000 0.278 31 T C 0.150 174.683 174.700 -0.278 0.000 1.014 31 T CA -0.290 61.716 62.100 -0.156 0.000 0.904 31 T CB -0.825 67.941 68.868 -0.171 0.000 1.110 31 T HN 0.327 nan 8.240 nan 0.000 0.541 32 W N 2.094 123.306 121.300 -0.146 0.000 1.438 32 W HA 0.615 5.275 4.660 -0.000 0.000 0.455 32 W C -0.239 175.914 176.519 -0.611 0.000 0.656 32 W CA -1.211 55.845 57.345 -0.482 0.000 2.049 32 W CB -0.127 29.063 29.460 -0.450 0.000 1.683 32 W HN 0.234 nan 8.180 nan 0.000 0.228 33 L N 1.995 123.099 121.223 -0.198 0.000 2.436 33 L HA 0.854 5.194 4.340 -0.000 0.000 0.268 33 L C -0.525 176.387 176.870 0.071 0.000 0.974 33 L CA -0.583 54.093 54.840 -0.273 0.000 0.826 33 L CB 1.379 42.885 42.059 -0.922 0.000 1.291 33 L HN 0.053 nan 8.230 nan 0.000 0.406 34 A N 3.432 126.300 122.820 0.080 0.000 2.384 34 A HA 0.842 5.162 4.320 -0.000 0.000 0.312 34 A C -2.118 175.344 177.584 -0.205 0.000 1.113 34 A CA -0.469 51.588 52.037 0.033 0.000 0.779 34 A CB 0.954 19.967 19.000 0.021 0.000 1.307 34 A HN 0.730 nan 8.150 nan 0.000 0.436 35 W N 0.096 121.331 121.300 -0.109 0.000 2.656 35 W HA 0.655 5.315 4.660 -0.000 0.000 0.327 35 W C -1.236 175.148 176.519 -0.225 0.000 1.041 35 W CA -0.020 57.327 57.345 0.004 0.000 1.229 35 W CB 1.595 31.100 29.460 0.075 0.000 1.397 35 W HN 0.618 nan 8.180 nan 0.000 0.479 36 Y N 1.198 121.789 120.300 0.485 0.000 2.485 36 Y HA 0.377 4.927 4.550 -0.000 0.000 0.345 36 Y C 0.065 176.123 175.900 0.262 0.000 0.998 36 Y CA -1.323 56.972 58.100 0.325 0.000 1.059 36 Y CB 2.024 40.671 38.460 0.312 0.000 1.234 36 Y HN 0.290 nan 8.280 nan 0.000 0.461 37 Q N 2.551 122.480 119.800 0.214 0.000 2.274 37 Q HA 0.436 4.775 4.340 -0.000 0.000 0.260 37 Q C -1.500 174.472 176.000 -0.047 0.000 0.974 37 Q CA -0.810 54.914 55.803 -0.130 0.000 0.876 37 Q CB 1.859 30.488 28.738 -0.181 0.000 1.297 37 Q HN 0.812 nan 8.270 nan 0.000 0.446 38 Q N 2.930 122.634 119.800 -0.161 0.000 2.271 38 Q HA 0.364 4.704 4.340 -0.000 0.000 0.268 38 Q C -1.654 174.307 176.000 -0.065 0.000 1.021 38 Q CA -0.570 55.215 55.803 -0.030 0.000 0.802 38 Q CB 1.774 30.586 28.738 0.124 0.000 1.282 38 Q HN 0.534 nan 8.270 nan 0.000 0.431 39 K N 3.321 123.711 120.400 -0.017 0.000 2.098 39 K HA 0.499 4.818 4.320 -0.000 0.000 0.258 39 K C -2.515 174.100 176.600 0.025 0.000 0.973 39 K CA -1.983 54.309 56.287 0.009 0.000 0.898 39 K CB 1.066 33.581 32.500 0.025 0.000 1.057 39 K HN 0.387 nan 8.250 nan 0.000 0.447 40 P HA -0.029 nan 4.420 nan 0.000 0.263 40 P C 0.376 177.694 177.300 0.030 0.000 1.195 40 P CA 0.827 63.951 63.100 0.040 0.000 0.762 40 P CB 0.430 32.161 31.700 0.053 0.000 0.799 41 G N 1.526 110.340 108.800 0.023 0.000 2.162 41 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.260 41 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.260 41 G C 0.235 175.141 174.900 0.009 0.000 0.976 41 G CA 0.017 45.126 45.100 0.014 0.000 0.655 41 G HN 0.487 nan 8.290 nan 0.000 0.533 42 K N -0.105 120.302 120.400 0.011 0.000 2.280 42 K HA 0.842 5.162 4.320 -0.000 0.000 0.234 42 K C 0.468 177.069 176.600 0.002 0.000 1.028 42 K CA -0.111 56.181 56.287 0.009 0.000 0.882 42 K CB 1.390 33.900 32.500 0.015 0.000 1.194 42 K HN 0.631 nan 8.250 nan 0.000 0.458 43 A N 1.752 124.572 122.820 0.001 0.000 2.371 43 A HA 0.461 4.781 4.320 -0.000 0.000 0.257 43 A C -2.212 175.379 177.584 0.013 0.000 1.089 43 A CA -1.134 50.899 52.037 -0.008 0.000 0.794 43 A CB -0.472 18.524 19.000 -0.006 0.000 1.029 43 A HN 0.302 nan 8.150 nan 0.000 0.488 44 P HA 0.205 nan 4.420 nan 0.000 0.269 44 P C -0.797 176.583 177.300 0.134 0.000 1.215 44 P CA 0.197 63.341 63.100 0.073 0.000 0.780 44 P CB 0.404 32.079 31.700 -0.041 0.000 0.898 45 K N 1.775 122.301 120.400 0.210 0.000 2.426 45 K HA 0.365 4.685 4.320 -0.000 0.000 0.254 45 K C -0.843 175.897 176.600 0.233 0.000 0.936 45 K CA -1.101 55.291 56.287 0.174 0.000 0.801 45 K CB 1.733 34.273 32.500 0.066 0.000 1.139 45 K HN 0.273 nan 8.250 nan 0.000 0.424 46 L N 4.352 125.692 121.223 0.195 0.000 2.455 46 L HA 0.082 4.421 4.340 -0.000 0.000 0.272 46 L C 0.206 177.036 176.870 -0.067 0.000 1.174 46 L CA 0.642 55.448 54.840 -0.057 0.000 0.869 46 L CB 0.202 42.235 42.059 -0.044 0.000 1.130 46 L HN 0.764 nan 8.230 nan 0.000 0.474 47 L N 4.993 126.150 121.223 -0.110 0.000 2.435 47 L HA 0.375 4.715 4.340 -0.000 0.000 0.195 47 L C 0.099 176.974 176.870 0.008 0.000 1.072 47 L CA 0.129 54.916 54.840 -0.089 0.000 0.833 47 L CB 0.167 42.144 42.059 -0.137 0.000 1.081 47 L HN 0.475 nan 8.230 nan 0.000 0.485 48 I N -0.985 119.629 120.570 0.074 0.000 2.722 48 I HA 0.309 4.479 4.170 -0.000 0.000 0.295 48 I C -1.323 174.913 176.117 0.198 0.000 1.161 48 I CA -0.770 60.604 61.300 0.122 0.000 1.032 48 I CB 2.469 40.583 38.000 0.190 0.000 1.244 48 I HN -0.040 nan 8.210 nan 0.000 0.421 49 Y N 1.746 122.095 120.300 0.083 0.000 2.677 49 Y HA 0.535 5.085 4.550 -0.000 0.000 0.334 49 Y C 0.192 176.207 175.900 0.192 0.000 1.154 49 Y CA -2.258 55.915 58.100 0.121 0.000 1.070 49 Y CB 0.730 39.204 38.460 0.023 0.000 1.294 49 Y HN 0.554 nan 8.280 nan 0.000 0.475 50 K N 1.032 121.711 120.400 0.465 0.000 3.078 50 K HA -0.243 4.077 4.320 -0.000 0.000 0.261 50 K C 0.824 177.474 176.600 0.084 0.000 0.947 50 K CA 1.103 57.531 56.287 0.235 0.000 0.702 50 K CB -1.447 31.154 32.500 0.168 0.000 1.318 50 K HN 1.786 nan 8.250 nan 0.000 0.473 51 A N -2.173 120.735 122.820 0.147 0.000 2.617 51 A HA -0.372 3.948 4.320 -0.000 0.000 0.236 51 A C 1.240 178.953 177.584 0.216 0.000 0.551 51 A CA 2.736 54.909 52.037 0.227 0.000 1.144 51 A CB -2.156 17.028 19.000 0.307 0.000 1.384 51 A HN 1.376 nan 8.150 nan 0.000 0.694 52 S N -2.587 113.158 115.700 0.076 0.000 2.817 52 S HA 0.410 4.880 4.470 -0.000 0.000 0.262 52 S C 0.234 174.790 174.600 -0.074 0.000 1.051 52 S CA 0.949 59.165 58.200 0.027 0.000 1.185 52 S CB 0.105 63.317 63.200 0.020 0.000 1.152 52 S HN 0.926 nan 8.310 nan 0.000 0.653 53 T N 3.907 118.335 114.554 -0.211 0.000 2.729 53 T HA 0.475 4.825 4.350 -0.000 0.000 0.296 53 T C -0.520 173.954 174.700 -0.377 0.000 0.928 53 T CA -0.250 61.618 62.100 -0.386 0.000 1.045 53 T CB 0.846 69.267 68.868 -0.746 0.000 0.902 53 T HN 0.254 nan 8.240 nan 0.000 0.500 54 L N 4.312 125.432 121.223 -0.172 0.000 2.367 54 L HA 0.289 4.628 4.340 -0.000 0.000 0.275 54 L C 0.624 177.490 176.870 -0.006 0.000 1.129 54 L CA -0.024 54.780 54.840 -0.060 0.000 0.839 54 L CB 0.321 42.377 42.059 -0.004 0.000 1.133 54 L HN 0.493 nan 8.230 nan 0.000 0.453 55 K N 3.031 123.492 120.400 0.102 0.000 2.448 55 K HA 0.049 4.369 4.320 -0.000 0.000 0.278 55 K C -0.333 176.329 176.600 0.103 0.000 1.009 55 K CA -0.207 56.202 56.287 0.204 0.000 0.995 55 K CB 0.385 32.991 32.500 0.175 0.000 0.917 55 K HN 0.727 nan 8.250 nan 0.000 0.481 56 T N 2.647 117.264 114.554 0.105 0.000 2.905 56 T HA 0.079 4.428 4.350 -0.000 0.000 0.299 56 T C 1.108 175.838 174.700 0.050 0.000 1.024 56 T CA 1.228 63.368 62.100 0.066 0.000 1.151 56 T CB 0.345 69.249 68.868 0.061 0.000 0.987 56 T HN 0.889 nan 8.240 nan 0.000 0.535 57 G N 2.232 111.058 108.800 0.043 0.000 2.241 57 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 57 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 57 G C 0.239 175.164 174.900 0.040 0.000 0.998 57 G CA -0.105 45.019 45.100 0.039 0.000 0.621 57 G HN 0.803 nan 8.290 nan 0.000 0.519 58 V N 3.108 123.043 119.914 0.035 0.000 2.614 58 V HA 0.428 4.548 4.120 -0.000 0.000 0.291 58 V C -1.189 174.963 176.094 0.098 0.000 1.049 58 V CA -1.040 61.274 62.300 0.024 0.000 1.038 58 V CB 1.091 32.889 31.823 -0.041 0.000 0.980 58 V HN 0.205 nan 8.190 nan 0.000 0.481 59 P HA 0.084 nan 4.420 nan 0.000 0.269 59 P C 0.778 178.209 177.300 0.219 0.000 1.209 59 P CA -0.073 63.151 63.100 0.206 0.000 0.776 59 P CB 0.495 32.355 31.700 0.267 0.000 0.876 60 S N 2.512 118.274 115.700 0.103 0.000 2.507 60 S HA -0.157 4.313 4.470 -0.000 0.000 0.235 60 S C 1.464 176.069 174.600 0.009 0.000 0.988 60 S CA 0.334 58.568 58.200 0.057 0.000 0.944 60 S CB -0.696 62.516 63.200 0.021 0.000 0.762 60 S HN 0.554 nan 8.310 nan 0.000 0.526 61 R N -0.117 120.355 120.500 -0.046 0.000 2.285 61 R HA 0.131 4.471 4.340 -0.000 0.000 0.213 61 R C -0.430 175.668 176.300 -0.338 0.000 1.068 61 R CA 0.316 56.285 56.100 -0.217 0.000 1.004 61 R CB -0.599 29.508 30.300 -0.321 0.000 0.873 61 R HN 0.417 nan 8.270 nan 0.000 0.467 62 F N 2.156 122.051 119.950 -0.092 0.000 2.420 62 F HA 0.272 4.798 4.527 -0.000 0.000 0.352 62 F C 0.474 176.203 175.800 -0.118 0.000 1.108 62 F CA -0.273 57.652 58.000 -0.126 0.000 1.162 62 F CB 1.554 40.502 39.000 -0.086 0.000 1.118 62 F HN 0.082 nan 8.300 nan 0.000 0.510 63 S N 1.568 117.266 115.700 -0.004 0.000 2.556 63 S HA 0.924 5.394 4.470 -0.000 0.000 0.271 63 S C -0.714 173.839 174.600 -0.077 0.000 1.135 63 S CA -0.844 57.339 58.200 -0.028 0.000 0.858 63 S CB 1.784 64.956 63.200 -0.046 0.000 1.114 63 S HN 0.907 nan 8.310 nan 0.000 0.468 64 G N 0.347 109.137 108.800 -0.017 0.000 2.519 64 G HA2 0.760 4.720 3.960 -0.000 0.000 0.307 64 G HA3 0.760 4.720 3.960 -0.000 0.000 0.307 64 G C -0.727 174.230 174.900 0.096 0.000 1.266 64 G CA -0.460 44.664 45.100 0.041 0.000 0.970 64 G HN 1.576 nan 8.290 nan 0.000 0.481 65 S N -0.879 114.914 115.700 0.156 0.000 2.671 65 S HA 0.960 5.430 4.470 -0.000 0.000 0.277 65 S C -0.036 174.662 174.600 0.164 0.000 1.165 65 S CA -0.058 58.212 58.200 0.118 0.000 0.822 65 S CB 1.636 64.856 63.200 0.033 0.000 1.150 65 S HN 2.658 nan 8.310 nan 0.000 0.479 66 G N -0.098 108.712 108.800 0.017 0.000 2.515 66 G HA2 0.452 4.412 3.960 -0.000 0.000 0.686 66 G HA3 0.452 4.412 3.960 -0.000 0.000 0.686 66 G C -0.573 174.139 174.900 -0.312 0.000 1.274 66 G CA -0.045 44.920 45.100 -0.225 0.000 0.874 66 G HN 2.346 nan 8.290 nan 0.000 0.631 67 S N -0.808 114.514 115.700 -0.630 0.000 2.587 67 S HA 0.994 5.464 4.470 -0.000 0.000 0.269 67 S C 0.992 175.319 174.600 -0.455 0.000 1.154 67 S CA 0.701 58.669 58.200 -0.386 0.000 0.824 67 S CB 1.379 64.492 63.200 -0.145 0.000 1.118 67 S HN 3.117 nan 8.310 nan 0.000 0.462 68 G N 1.513 110.240 108.800 -0.121 0.000 3.031 68 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.289 68 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.289 68 G C 0.860 175.769 174.900 0.015 0.000 1.393 68 G CA 1.331 46.392 45.100 -0.066 0.000 1.010 68 G HN 2.251 nan 8.290 nan 0.000 0.579 69 T N -1.498 112.995 114.554 -0.102 0.000 2.975 69 T HA 0.540 4.890 4.350 -0.000 0.000 0.261 69 T C 0.431 175.120 174.700 -0.018 0.000 0.984 69 T CA 1.281 63.401 62.100 0.034 0.000 0.911 69 T CB 1.045 69.921 68.868 0.013 0.000 1.127 69 T HN 0.829 nan 8.240 nan 0.000 0.514 70 E N 0.243 120.218 120.200 -0.375 0.000 2.191 70 E HA 0.594 4.944 4.350 -0.000 0.000 0.263 70 E C -1.719 174.544 176.600 -0.561 0.000 0.881 70 E CA -0.897 55.351 56.400 -0.254 0.000 0.757 70 E CB 1.002 30.618 29.700 -0.139 0.000 1.147 70 E HN 0.271 nan 8.360 nan 0.000 0.414 71 F N 1.543 121.566 119.950 0.122 0.000 2.588 71 F HA 0.570 5.097 4.527 -0.000 0.000 0.314 71 F C -0.078 175.921 175.800 0.331 0.000 1.069 71 F CA -0.702 57.427 58.000 0.216 0.000 0.931 71 F CB 2.794 41.927 39.000 0.222 0.000 1.260 71 F HN 0.219 nan 8.300 nan 0.000 0.465 72 T N 2.802 117.646 114.554 0.484 0.000 2.916 72 T HA 0.535 4.885 4.350 -0.000 0.000 0.298 72 T C -1.726 172.966 174.700 -0.012 0.000 1.031 72 T CA -0.475 61.770 62.100 0.242 0.000 0.993 72 T CB 1.782 70.695 68.868 0.074 0.000 1.045 72 T HN 0.458 nan 8.240 nan 0.000 0.454 73 L N 3.182 124.073 121.223 -0.554 0.000 2.296 73 L HA 0.722 5.062 4.340 -0.000 0.000 0.286 73 L C -0.420 176.151 176.870 -0.498 0.000 1.023 73 L CA 0.223 54.514 54.840 -0.916 0.000 0.812 73 L CB 1.414 42.367 42.059 -1.842 0.000 1.223 73 L HN 0.599 nan 8.230 nan 0.000 0.421 74 T N 6.508 120.853 114.554 -0.349 0.000 2.807 74 T HA 0.600 4.949 4.350 -0.000 0.000 0.279 74 T C -0.240 174.265 174.700 -0.325 0.000 0.993 74 T CA -0.108 61.824 62.100 -0.279 0.000 0.970 74 T CB 0.877 69.632 68.868 -0.188 0.000 0.950 74 T HN 0.440 nan 8.240 nan 0.000 0.441 75 I N 2.614 122.955 120.570 -0.382 0.000 2.354 75 I HA 0.268 4.438 4.170 -0.000 0.000 0.286 75 I C 0.188 176.073 176.117 -0.387 0.000 1.007 75 I CA -0.553 60.437 61.300 -0.517 0.000 1.167 75 I CB 1.449 39.057 38.000 -0.654 0.000 1.320 75 I HN 0.492 nan 8.210 nan 0.000 0.458 76 S N 5.122 120.615 115.700 -0.345 0.000 2.592 76 S HA 0.529 4.999 4.470 -0.000 0.000 0.305 76 S C 0.597 175.058 174.600 -0.232 0.000 1.118 76 S CA -0.453 57.603 58.200 -0.239 0.000 1.075 76 S CB 0.603 63.696 63.200 -0.178 0.000 1.107 76 S HN 1.035 nan 8.310 nan 0.000 0.503 77 G N 2.580 111.245 108.800 -0.224 0.000 3.043 77 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.239 77 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.239 77 G C -0.574 174.178 174.900 -0.246 0.000 1.042 77 G CA -1.070 43.912 45.100 -0.197 0.000 1.189 77 G HN 0.530 nan 8.290 nan 0.000 0.578 78 L N 0.993 122.054 121.223 -0.271 0.000 2.559 78 L HA 0.248 4.588 4.340 -0.000 0.000 0.274 78 L C 1.056 177.763 176.870 -0.272 0.000 1.205 78 L CA 0.936 55.571 54.840 -0.343 0.000 0.907 78 L CB 0.402 42.224 42.059 -0.395 0.000 1.153 78 L HN 0.639 nan 8.230 nan 0.000 0.490 79 Q N 3.048 122.709 119.800 -0.232 0.000 2.241 79 Q HA 0.239 4.579 4.340 -0.000 0.000 0.262 79 Q C 0.778 176.791 176.000 0.021 0.000 1.014 79 Q CA -0.657 55.075 55.803 -0.119 0.000 0.885 79 Q CB 1.008 29.732 28.738 -0.025 0.000 1.311 79 Q HN 0.508 nan 8.270 nan 0.000 0.461 80 F N 0.516 120.601 119.950 0.225 0.000 2.202 80 F HA -0.241 4.286 4.527 -0.000 0.000 0.301 80 F C 1.826 177.822 175.800 0.327 0.000 1.082 80 F CA 1.358 59.571 58.000 0.356 0.000 1.313 80 F CB 0.125 39.237 39.000 0.187 0.000 1.024 80 F HN 0.693 nan 8.300 nan 0.000 0.495 81 D N -0.003 120.612 120.400 0.359 0.000 2.310 81 D HA -0.151 4.488 4.640 -0.000 0.000 0.212 81 D C 1.353 177.798 176.300 0.240 0.000 0.965 81 D CA 1.087 55.243 54.000 0.260 0.000 0.879 81 D CB -0.168 40.750 40.800 0.197 0.000 0.921 81 D HN 0.154 nan 8.370 nan 0.000 0.510 82 D N -0.895 119.607 120.400 0.170 0.000 2.349 82 D HA -0.023 4.617 4.640 -0.000 0.000 0.215 82 D C -0.116 176.228 176.300 0.072 0.000 1.016 82 D CA 0.068 54.148 54.000 0.134 0.000 0.870 82 D CB -0.147 40.607 40.800 -0.076 0.000 0.917 82 D HN 0.260 nan 8.370 nan 0.000 0.524 83 F N 1.312 121.398 119.950 0.227 0.000 2.471 83 F HA 0.437 4.964 4.527 -0.000 0.000 0.365 83 F C 0.926 176.823 175.800 0.162 0.000 1.095 83 F CA -0.199 57.927 58.000 0.211 0.000 1.174 83 F CB 0.659 39.772 39.000 0.189 0.000 1.105 83 F HN -0.151 nan 8.300 nan 0.000 0.535 84 A N 1.837 124.812 122.820 0.259 0.000 2.456 84 A HA 0.616 4.935 4.320 -0.000 0.000 0.294 84 A C -0.944 176.604 177.584 -0.061 0.000 1.057 84 A CA -0.934 51.123 52.037 0.033 0.000 0.623 84 A CB 0.415 19.328 19.000 -0.145 0.000 1.338 84 A HN 0.348 nan 8.150 nan 0.000 0.464 85 T N 0.867 115.295 114.554 -0.209 0.000 2.875 85 T HA 0.624 4.974 4.350 -0.000 0.000 0.284 85 T C -1.332 173.036 174.700 -0.554 0.000 0.995 85 T CA 0.504 62.458 62.100 -0.243 0.000 1.060 85 T CB 0.165 68.899 68.868 -0.223 0.000 0.967 85 T HN 0.345 nan 8.240 nan 0.000 0.476 86 Y N 1.369 121.611 120.300 -0.097 0.000 2.393 86 Y HA 0.454 5.004 4.550 -0.000 0.000 0.341 86 Y C 0.328 176.259 175.900 0.053 0.000 0.988 86 Y CA -0.864 57.264 58.100 0.046 0.000 1.078 86 Y CB 1.378 39.941 38.460 0.172 0.000 1.203 86 Y HN 0.711 nan 8.280 nan 0.000 0.453 87 H N 0.978 120.364 119.070 0.527 0.000 2.529 87 H HA 0.552 5.108 4.556 -0.000 0.000 0.348 87 H C -0.688 174.926 175.328 0.477 0.000 1.079 87 H CA -1.050 55.265 56.048 0.444 0.000 1.198 87 H CB 1.143 31.112 29.762 0.346 0.000 1.521 87 H HN 0.863 nan 8.280 nan 0.000 0.514 88 c N 2.452 121.231 118.600 0.298 0.000 2.364 88 c HA 0.687 5.257 4.570 -0.000 0.000 0.356 88 c C -0.326 173.767 174.090 0.006 0.000 1.201 88 c CA -0.574 55.617 56.329 -0.231 0.000 2.227 88 c CB 0.966 42.921 42.510 -0.925 0.000 2.387 88 c HN 0.889 nan 8.230 nan 0.000 0.546 89 Q N 1.368 121.088 119.800 -0.133 0.000 2.268 89 Q HA 0.282 4.622 4.340 -0.000 0.000 0.266 89 Q C -1.551 174.362 176.000 -0.144 0.000 1.006 89 Q CA -0.198 55.477 55.803 -0.213 0.000 0.824 89 Q CB 1.407 30.006 28.738 -0.232 0.000 1.306 89 Q HN 1.060 nan 8.270 nan 0.000 0.424 90 H N 4.795 123.698 119.070 -0.279 0.000 2.562 90 H HA 0.302 4.858 4.556 -0.000 0.000 0.314 90 H C -1.563 173.660 175.328 -0.175 0.000 1.079 90 H CA -0.307 55.591 56.048 -0.249 0.000 1.349 90 H CB 0.472 30.104 29.762 -0.218 0.000 1.432 90 H HN 0.632 nan 8.280 nan 0.000 0.479 91 Y N 2.974 122.930 120.300 -0.573 0.000 2.341 91 Y HA 0.716 5.266 4.550 -0.000 0.000 0.338 91 Y C -0.980 174.498 175.900 -0.704 0.000 0.965 91 Y CA -0.945 56.822 58.100 -0.556 0.000 1.108 91 Y CB 0.949 39.236 38.460 -0.288 0.000 1.180 91 Y HN 0.645 nan 8.280 nan 0.000 0.458 92 A N 2.386 124.880 122.820 -0.545 0.000 2.468 92 A HA 0.716 5.036 4.320 -0.000 0.000 0.270 92 A C 1.407 178.771 177.584 -0.367 0.000 1.217 92 A CA -0.509 51.236 52.037 -0.487 0.000 0.908 92 A CB 0.293 19.093 19.000 -0.335 0.000 1.423 92 A HN 1.105 nan 8.150 nan 0.000 0.459 93 G N -1.879 106.684 108.800 -0.396 0.000 2.442 93 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.219 93 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.219 93 G C 0.913 175.382 174.900 -0.719 0.000 1.141 93 G CA 1.862 46.611 45.100 -0.586 0.000 0.763 93 G HN 0.652 nan 8.290 nan 0.000 0.554 94 Y N -0.023 120.210 120.300 -0.111 0.000 2.701 94 Y HA 0.265 4.815 4.550 -0.000 0.000 0.275 94 Y C 1.770 177.621 175.900 -0.081 0.000 1.133 94 Y CA 0.197 58.248 58.100 -0.082 0.000 1.241 94 Y CB 0.396 38.819 38.460 -0.062 0.000 1.389 94 Y HN 0.259 nan 8.280 nan 0.000 0.486 95 S N 0.309 116.033 115.700 0.041 0.000 2.759 95 S HA 0.924 5.394 4.470 -0.000 0.000 0.310 95 S C -0.508 174.027 174.600 -0.108 0.000 1.123 95 S CA -0.243 57.950 58.200 -0.012 0.000 0.959 95 S CB 2.196 65.404 63.200 0.012 0.000 1.172 95 S HN 0.236 nan 8.310 nan 0.000 0.539 96 A N -0.153 122.598 122.820 -0.116 0.000 2.594 96 A HA 0.873 5.193 4.320 -0.000 0.000 0.291 96 A C -0.589 176.877 177.584 -0.196 0.000 1.105 96 A CA -0.685 51.214 52.037 -0.231 0.000 0.694 96 A CB 1.440 20.263 19.000 -0.294 0.000 1.291 96 A HN 1.110 nan 8.150 nan 0.000 0.410 97 T N -0.034 114.348 114.554 -0.286 0.000 2.933 97 T HA 0.676 5.025 4.350 -0.000 0.000 0.305 97 T C -1.703 172.826 174.700 -0.285 0.000 1.092 97 T CA -0.229 61.783 62.100 -0.147 0.000 1.008 97 T CB 0.326 69.194 68.868 0.000 0.000 1.102 97 T HN 0.434 nan 8.240 nan 0.000 0.469 98 F N 1.643 121.594 119.950 0.001 0.000 2.507 98 F HA 0.698 5.225 4.527 -0.000 0.000 0.327 98 F C 1.333 177.151 175.800 0.029 0.000 1.068 98 F CA -0.473 57.528 58.000 0.002 0.000 0.965 98 F CB 1.454 40.423 39.000 -0.051 0.000 1.192 98 F HN 0.727 nan 8.300 nan 0.000 0.476 99 G N 0.343 109.291 108.800 0.246 0.000 2.611 99 G HA2 0.190 4.150 3.960 -0.000 0.000 0.273 99 G HA3 0.190 4.150 3.960 -0.000 0.000 0.273 99 G C 0.445 175.486 174.900 0.235 0.000 1.305 99 G CA -0.404 44.813 45.100 0.195 0.000 1.010 99 G HN 0.667 nan 8.290 nan 0.000 0.509 100 Q N -0.369 119.548 119.800 0.195 0.000 2.451 100 Q HA 0.252 4.592 4.340 -0.000 0.000 0.206 100 Q C 0.799 176.935 176.000 0.226 0.000 0.947 100 Q CA 0.926 56.835 55.803 0.177 0.000 0.937 100 Q CB -0.218 28.597 28.738 0.128 0.000 1.025 100 Q HN 1.795 nan 8.270 nan 0.000 0.511 101 G N 0.403 109.377 108.800 0.290 0.000 2.719 101 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 101 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 101 G C -0.933 174.069 174.900 0.170 0.000 1.201 101 G CA -0.236 45.009 45.100 0.242 0.000 0.768 101 G HN 0.185 nan 8.290 nan 0.000 0.629 102 T N 2.057 116.709 114.554 0.163 0.000 2.809 102 T HA 0.560 4.910 4.350 -0.000 0.000 0.284 102 T C 0.492 175.295 174.700 0.170 0.000 0.992 102 T CA -0.581 61.629 62.100 0.184 0.000 0.957 102 T CB 1.350 70.363 68.868 0.241 0.000 0.942 102 T HN 0.682 nan 8.240 nan 0.000 0.439 103 R N 2.745 123.333 120.500 0.146 0.000 2.234 103 R HA 0.509 4.849 4.340 -0.000 0.000 0.324 103 R C -0.854 175.580 176.300 0.223 0.000 1.054 103 R CA -0.355 55.842 56.100 0.162 0.000 0.912 103 R CB 0.484 30.861 30.300 0.130 0.000 1.030 103 R HN 0.384 nan 8.270 nan 0.000 0.455 104 V N 5.686 125.774 119.914 0.291 0.000 2.364 104 V HA 0.192 4.312 4.120 -0.000 0.000 0.272 104 V C -0.018 176.367 176.094 0.485 0.000 1.036 104 V CA -0.310 62.185 62.300 0.326 0.000 0.880 104 V CB 1.112 33.102 31.823 0.279 0.000 0.991 104 V HN 0.841 nan 8.190 nan 0.000 0.460 105 E N 5.115 125.613 120.200 0.497 0.000 2.320 105 E HA 0.663 5.012 4.350 -0.000 0.000 0.264 105 E C -1.011 175.809 176.600 0.367 0.000 0.923 105 E CA -1.115 55.563 56.400 0.464 0.000 0.796 105 E CB 2.208 32.146 29.700 0.397 0.000 1.262 105 E HN 0.466 nan 8.360 nan 0.000 0.428 106 I N 1.851 122.372 120.570 -0.082 0.000 2.452 106 I HA 0.102 4.272 4.170 -0.000 0.000 0.287 106 I C 0.554 176.658 176.117 -0.022 0.000 1.079 106 I CA -0.241 60.908 61.300 -0.253 0.000 1.387 106 I CB 0.490 38.193 38.000 -0.495 0.000 1.404 106 I HN 0.449 nan 8.210 nan 0.000 0.522 107 K N 6.849 127.269 120.400 0.033 0.000 2.350 107 K HA 0.340 4.660 4.320 -0.000 0.000 0.279 107 K C -0.236 176.242 176.600 -0.204 0.000 1.027 107 K CA -0.264 56.028 56.287 0.008 0.000 0.969 107 K CB 0.647 33.193 32.500 0.077 0.000 0.954 107 K HN 0.658 nan 8.250 nan 0.000 0.474 108 R N 0.149 120.369 120.500 -0.467 0.000 2.810 108 R HA 0.329 4.669 4.340 -0.000 0.000 0.266 108 R C -1.005 175.078 176.300 -0.363 0.000 1.061 108 R CA -0.918 54.915 56.100 -0.445 0.000 0.943 108 R CB 0.036 30.006 30.300 -0.550 0.000 1.237 108 R HN 0.546 nan 8.270 nan 0.000 0.459 109 T N -1.180 113.264 114.554 -0.183 0.000 2.860 109 T HA 0.370 4.720 4.350 -0.000 0.000 0.299 109 T C 0.466 175.223 174.700 0.095 0.000 1.045 109 T CA -0.810 61.281 62.100 -0.015 0.000 1.071 109 T CB 0.842 69.714 68.868 0.007 0.000 0.985 109 T HN 0.346 nan 8.240 nan 0.000 0.537 110 V N 1.597 121.644 119.914 0.222 0.000 2.673 110 V HA 0.458 4.578 4.120 -0.000 0.000 0.303 110 V C 0.707 176.955 176.094 0.257 0.000 1.046 110 V CA 0.076 62.582 62.300 0.343 0.000 1.126 110 V CB 0.078 32.062 31.823 0.269 0.000 0.934 110 V HN 1.239 nan 8.190 nan 0.000 0.487 111 A N 4.576 127.589 122.820 0.322 0.000 2.353 111 A HA 0.824 5.144 4.320 -0.000 0.000 0.299 111 A C -0.020 177.641 177.584 0.129 0.000 1.089 111 A CA -0.221 51.934 52.037 0.198 0.000 0.736 111 A CB 1.235 20.336 19.000 0.167 0.000 1.195 111 A HN 1.292 nan 8.150 nan 0.000 0.447 112 A N 4.023 126.876 122.820 0.055 0.000 2.407 112 A HA 0.670 4.990 4.320 -0.000 0.000 0.248 112 A C -2.302 175.228 177.584 -0.090 0.000 1.082 112 A CA -1.190 50.797 52.037 -0.083 0.000 0.785 112 A CB -0.430 18.568 19.000 -0.004 0.000 1.020 112 A HN 0.580 nan 8.150 nan 0.000 0.489 113 P HA 0.143 nan 4.420 nan 0.000 0.271 113 P C -0.509 176.766 177.300 -0.043 0.000 1.216 113 P CA 0.065 63.133 63.100 -0.055 0.000 0.771 113 P CB 0.679 32.210 31.700 -0.281 0.000 0.864 114 S N 1.578 117.299 115.700 0.036 0.000 2.452 114 S HA 0.330 4.800 4.470 -0.000 0.000 0.284 114 S C 0.127 174.623 174.600 -0.173 0.000 1.171 114 S CA -0.550 57.608 58.200 -0.069 0.000 1.064 114 S CB 0.339 63.587 63.200 0.081 0.000 0.967 114 S HN 0.165 nan 8.310 nan 0.000 0.484 115 V N 4.834 124.484 119.914 -0.440 0.000 2.483 115 V HA 0.613 4.732 4.120 -0.000 0.000 0.295 115 V C -0.815 174.857 176.094 -0.704 0.000 1.035 115 V CA -0.559 61.525 62.300 -0.360 0.000 0.896 115 V CB 0.774 32.450 31.823 -0.245 0.000 0.986 115 V HN 0.766 nan 8.190 nan 0.000 0.447 116 F N 4.059 123.952 119.950 -0.095 0.000 2.569 116 F HA 0.643 5.170 4.527 -0.000 0.000 0.312 116 F C -0.285 175.310 175.800 -0.341 0.000 1.109 116 F CA -0.533 57.315 58.000 -0.253 0.000 0.919 116 F CB 1.964 40.774 39.000 -0.316 0.000 1.211 116 F HN 0.321 nan 8.300 nan 0.000 0.446 117 I N 2.848 123.275 120.570 -0.238 0.000 2.474 117 I HA 0.592 4.762 4.170 -0.000 0.000 0.294 117 I C -1.695 174.197 176.117 -0.374 0.000 1.005 117 I CA -0.722 60.515 61.300 -0.105 0.000 1.113 117 I CB 1.317 39.431 38.000 0.190 0.000 1.289 117 I HN 0.453 nan 8.210 nan 0.000 0.436 118 F N 7.788 127.854 119.950 0.194 0.000 2.477 118 F HA 0.530 5.057 4.527 -0.000 0.000 0.335 118 F C -2.138 173.579 175.800 -0.138 0.000 1.130 118 F CA -2.309 55.691 58.000 0.000 0.000 0.948 118 F CB 1.215 40.226 39.000 0.018 0.000 1.154 118 F HN 0.259 nan 8.300 nan 0.000 0.439 119 P HA 0.125 nan 4.420 nan 0.000 0.272 119 P C -2.579 174.598 177.300 -0.204 0.000 1.240 119 P CA -1.215 61.537 63.100 -0.581 0.000 0.791 119 P CB -0.046 31.113 31.700 -0.901 0.000 0.978 120 P HA 0.012 nan 4.420 nan 0.000 0.271 120 P C 0.113 177.311 177.300 -0.171 0.000 1.218 120 P CA 0.133 63.091 63.100 -0.236 0.000 0.780 120 P CB 0.216 31.651 31.700 -0.442 0.000 0.901 121 S N 0.595 116.219 115.700 -0.127 0.000 2.576 121 S HA 0.035 4.505 4.470 -0.000 0.000 0.276 121 S C 0.922 175.474 174.600 -0.079 0.000 1.339 121 S CA 0.063 58.210 58.200 -0.089 0.000 1.039 121 S CB 0.239 63.393 63.200 -0.076 0.000 0.902 121 S HN 0.536 nan 8.310 nan 0.000 0.516 122 D N 0.619 120.992 120.400 -0.046 0.000 2.224 122 D HA -0.150 4.490 4.640 -0.000 0.000 0.205 122 D C 1.492 177.774 176.300 -0.031 0.000 0.965 122 D CA 0.826 54.810 54.000 -0.026 0.000 0.852 122 D CB -0.214 40.584 40.800 -0.002 0.000 0.947 122 D HN 0.723 nan 8.370 nan 0.000 0.494 123 E N 0.324 120.503 120.200 -0.036 0.000 2.049 123 E HA -0.338 4.012 4.350 -0.000 0.000 0.198 123 E C 2.064 178.639 176.600 -0.042 0.000 1.007 123 E CA 1.324 57.703 56.400 -0.035 0.000 0.809 123 E CB -0.099 29.579 29.700 -0.037 0.000 0.749 123 E HN 0.500 nan 8.360 nan 0.000 0.450 124 Q N 0.153 119.917 119.800 -0.059 0.000 2.050 124 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 124 Q C 2.416 178.375 176.000 -0.068 0.000 0.980 124 Q CA 1.217 56.979 55.803 -0.069 0.000 0.840 124 Q CB -0.115 28.567 28.738 -0.094 0.000 0.898 124 Q HN 0.237 nan 8.270 nan 0.000 0.424 125 L N 1.472 122.649 121.223 -0.077 0.000 2.131 125 L HA -0.172 4.167 4.340 -0.000 0.000 0.210 125 L C 2.284 179.139 176.870 -0.025 0.000 1.092 125 L CA 1.724 56.525 54.840 -0.066 0.000 0.759 125 L CB -0.437 41.590 42.059 -0.054 0.000 0.903 125 L HN 0.133 nan 8.230 nan 0.000 0.435 126 K N -0.889 119.499 120.400 -0.021 0.000 2.103 126 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 126 K C 2.105 178.697 176.600 -0.013 0.000 1.048 126 K CA 1.574 57.855 56.287 -0.011 0.000 0.930 126 K CB -0.081 32.412 32.500 -0.012 0.000 0.716 126 K HN 0.576 nan 8.250 nan 0.000 0.444 127 S N -1.559 114.128 115.700 -0.023 0.000 2.489 127 S HA 0.061 4.531 4.470 -0.000 0.000 0.228 127 S C 1.269 175.858 174.600 -0.019 0.000 0.995 127 S CA 0.841 59.028 58.200 -0.021 0.000 0.934 127 S CB 0.424 63.608 63.200 -0.028 0.000 0.771 127 S HN 0.496 nan 8.310 nan 0.000 0.522 128 G N -0.445 108.343 108.800 -0.020 0.000 2.192 128 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.193 128 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.193 128 G C 0.085 174.972 174.900 -0.021 0.000 0.999 128 G CA -0.006 45.087 45.100 -0.012 0.000 0.659 128 G HN 0.666 nan 8.290 nan 0.000 0.503 129 T N 0.291 114.818 114.554 -0.046 0.000 2.908 129 T HA 0.790 5.140 4.350 -0.000 0.000 0.290 129 T C -0.290 174.332 174.700 -0.130 0.000 1.034 129 T CA 0.302 62.362 62.100 -0.067 0.000 1.010 129 T CB 2.098 70.930 68.868 -0.060 0.000 1.068 129 T HN 1.468 nan 8.240 nan 0.000 0.481 130 A N 1.712 124.426 122.820 -0.178 0.000 2.375 130 A HA 0.681 5.001 4.320 -0.000 0.000 0.291 130 A C -0.246 177.176 177.584 -0.269 0.000 1.160 130 A CA -0.691 51.139 52.037 -0.345 0.000 0.747 130 A CB 0.851 19.456 19.000 -0.658 0.000 1.170 130 A HN 0.632 nan 8.150 nan 0.000 0.458 131 S N 1.269 116.833 115.700 -0.226 0.000 2.429 131 S HA 0.529 4.999 4.470 -0.000 0.000 0.302 131 S C -0.145 174.367 174.600 -0.147 0.000 1.115 131 S CA -0.444 57.660 58.200 -0.160 0.000 1.095 131 S CB 1.175 64.314 63.200 -0.101 0.000 0.987 131 S HN 0.584 nan 8.310 nan 0.000 0.474 132 V N 4.254 124.083 119.914 -0.141 0.000 2.417 132 V HA 0.486 4.606 4.120 -0.000 0.000 0.291 132 V C -0.227 175.943 176.094 0.127 0.000 1.024 132 V CA -0.680 61.615 62.300 -0.009 0.000 0.861 132 V CB 1.533 33.334 31.823 -0.038 0.000 0.985 132 V HN 0.631 nan 8.190 nan 0.000 0.436 133 V N 3.910 124.052 119.914 0.379 0.000 2.495 133 V HA 0.427 4.547 4.120 -0.000 0.000 0.298 133 V C -0.224 176.280 176.094 0.683 0.000 1.031 133 V CA -0.468 62.132 62.300 0.501 0.000 0.871 133 V CB 1.841 33.879 31.823 0.357 0.000 0.988 133 V HN 1.019 nan 8.190 nan 0.000 0.432 134 c N 6.834 125.814 118.600 0.633 0.000 2.379 134 c HA 0.675 5.245 4.570 -0.000 0.000 0.323 134 c C -0.466 173.814 174.090 0.318 0.000 1.262 134 c CA -0.587 55.949 56.329 0.345 0.000 1.581 134 c CB 0.235 42.729 42.510 -0.027 0.000 2.221 134 c HN 0.925 nan 8.230 nan 0.000 0.497 135 L N 6.270 127.690 121.223 0.328 0.000 2.313 135 L HA 0.642 4.982 4.340 -0.000 0.000 0.283 135 L C -1.447 175.598 176.870 0.292 0.000 1.013 135 L CA -0.594 54.462 54.840 0.361 0.000 0.816 135 L CB 1.467 43.837 42.059 0.518 0.000 1.236 135 L HN 0.628 nan 8.230 nan 0.000 0.419 136 L N 5.145 126.527 121.223 0.266 0.000 2.295 136 L HA 0.421 4.761 4.340 -0.000 0.000 0.281 136 L C -0.343 176.788 176.870 0.435 0.000 1.018 136 L CA -0.069 54.912 54.840 0.235 0.000 0.841 136 L CB 1.164 43.265 42.059 0.071 0.000 1.218 136 L HN 0.488 nan 8.230 nan 0.000 0.424 137 N N 2.763 121.698 118.700 0.391 0.000 2.400 137 N HA 0.392 5.131 4.740 -0.000 0.000 0.288 137 N C -0.651 175.040 175.510 0.302 0.000 1.024 137 N CA -0.268 52.992 53.050 0.350 0.000 0.894 137 N CB 0.761 39.467 38.487 0.366 0.000 1.173 137 N HN 0.378 nan 8.380 nan 0.000 0.487 138 N N 1.481 120.281 118.700 0.167 0.000 2.699 138 N HA -0.207 4.533 4.740 -0.000 0.000 0.257 138 N C -1.430 174.156 175.510 0.126 0.000 1.077 138 N CA 0.845 53.934 53.050 0.065 0.000 0.702 138 N CB -1.670 36.860 38.487 0.073 0.000 0.886 138 N HN 0.498 nan 8.380 nan 0.000 0.549 139 F N -1.537 118.469 119.950 0.092 0.000 2.618 139 F HA 0.863 5.390 4.527 -0.000 0.000 0.332 139 F C -0.406 175.566 175.800 0.286 0.000 1.061 139 F CA -1.362 56.664 58.000 0.042 0.000 0.974 139 F CB 1.535 40.411 39.000 -0.206 0.000 1.310 139 F HN 0.042 nan 8.300 nan 0.000 0.491 140 Y N 1.803 122.339 120.300 0.393 0.000 2.409 140 Y HA 0.451 5.001 4.550 -0.000 0.000 0.321 140 Y C -3.036 173.173 175.900 0.515 0.000 1.209 140 Y CA -2.080 56.281 58.100 0.435 0.000 1.086 140 Y CB 2.103 40.702 38.460 0.231 0.000 1.320 140 Y HN 0.535 nan 8.280 nan 0.000 0.440 141 P HA 0.204 nan 4.420 nan 0.000 0.286 141 P C 0.031 177.365 177.300 0.056 0.000 1.293 141 P CA -0.051 62.737 63.100 -0.521 0.000 0.770 141 P CB 1.045 32.443 31.700 -0.504 0.000 1.206 142 R N -0.655 119.688 120.500 -0.263 0.000 2.235 142 R HA -0.061 4.279 4.340 -0.000 0.000 0.213 142 R C 0.103 176.464 176.300 0.101 0.000 1.059 142 R CA 0.838 56.737 56.100 -0.336 0.000 0.997 142 R CB -0.219 29.509 30.300 -0.954 0.000 0.884 142 R HN 0.430 nan 8.270 nan 0.000 0.462 143 E N 0.321 120.531 120.200 0.015 0.000 2.257 143 E HA 0.337 4.687 4.350 -0.000 0.000 0.278 143 E C -1.036 175.564 176.600 -0.000 0.000 1.049 143 E CA 0.216 56.607 56.400 -0.016 0.000 0.876 143 E CB 1.655 31.303 29.700 -0.087 0.000 1.035 143 E HN 0.358 nan 8.360 nan 0.000 0.419 144 A N 3.435 126.242 122.820 -0.022 0.000 2.606 144 A HA 0.687 5.007 4.320 -0.000 0.000 0.293 144 A C -1.197 176.334 177.584 -0.088 0.000 1.082 144 A CA -0.851 51.125 52.037 -0.101 0.000 0.685 144 A CB 1.588 20.369 19.000 -0.365 0.000 1.284 144 A HN 0.417 nan 8.150 nan 0.000 0.408 145 K N 1.025 121.365 120.400 -0.101 0.000 2.397 145 K HA 0.679 4.999 4.320 -0.000 0.000 0.253 145 K C -1.733 174.804 176.600 -0.106 0.000 0.932 145 K CA -0.439 55.801 56.287 -0.078 0.000 0.795 145 K CB 1.930 34.394 32.500 -0.061 0.000 1.159 145 K HN 0.531 nan 8.250 nan 0.000 0.424 146 V N 3.826 123.683 119.914 -0.096 0.000 2.540 146 V HA 0.417 4.537 4.120 -0.000 0.000 0.302 146 V C -0.700 175.310 176.094 -0.139 0.000 1.035 146 V CA -0.853 61.351 62.300 -0.159 0.000 0.873 146 V CB 1.648 33.368 31.823 -0.171 0.000 0.992 146 V HN 0.797 nan 8.190 nan 0.000 0.428 147 Q N 2.239 121.919 119.800 -0.201 0.000 2.394 147 Q HA 0.489 4.829 4.340 -0.000 0.000 0.273 147 Q C -1.748 174.124 176.000 -0.212 0.000 1.089 147 Q CA -0.593 55.144 55.803 -0.112 0.000 0.812 147 Q CB 3.109 31.818 28.738 -0.047 0.000 1.353 147 Q HN 0.725 nan 8.270 nan 0.000 0.438 148 W N 1.457 122.766 121.300 0.015 0.000 2.469 148 W HA 0.450 5.110 4.660 -0.000 0.000 0.320 148 W C -0.183 176.326 176.519 -0.017 0.000 1.086 148 W CA -0.383 56.974 57.345 0.022 0.000 1.211 148 W CB 1.332 30.825 29.460 0.056 0.000 1.298 148 W HN 0.237 nan 8.180 nan 0.000 0.525 149 K N 1.938 122.463 120.400 0.208 0.000 2.378 149 K HA 0.655 4.975 4.320 -0.000 0.000 0.252 149 K C -1.383 175.199 176.600 -0.029 0.000 0.931 149 K CA -0.940 55.377 56.287 0.050 0.000 0.794 149 K CB 2.400 34.888 32.500 -0.020 0.000 1.181 149 K HN 0.146 nan 8.250 nan 0.000 0.425 150 V N 3.075 122.888 119.914 -0.168 0.000 2.443 150 V HA 0.135 4.255 4.120 -0.000 0.000 0.293 150 V C -0.621 175.220 176.094 -0.422 0.000 1.021 150 V CA -0.768 61.276 62.300 -0.428 0.000 0.848 150 V CB 1.389 32.921 31.823 -0.486 0.000 0.998 150 V HN 0.868 nan 8.190 nan 0.000 0.424 151 D N 4.311 124.474 120.400 -0.395 0.000 2.686 151 D HA -0.251 4.389 4.640 -0.000 0.000 0.235 151 D C 1.183 177.374 176.300 -0.182 0.000 1.160 151 D CA 1.432 55.279 54.000 -0.254 0.000 0.645 151 D CB -0.907 39.757 40.800 -0.227 0.000 1.039 151 D HN 1.014 nan 8.370 nan 0.000 0.423 152 N N -2.317 116.290 118.700 -0.155 0.000 2.900 152 N HA -0.324 4.416 4.740 -0.000 0.000 0.240 152 N C 0.035 175.486 175.510 -0.098 0.000 0.953 152 N CA 1.007 53.993 53.050 -0.106 0.000 0.950 152 N CB -0.622 37.816 38.487 -0.082 0.000 1.102 152 N HN 0.467 nan 8.380 nan 0.000 0.593 153 A N 1.259 124.001 122.820 -0.131 0.000 2.404 153 A HA 0.432 4.752 4.320 -0.000 0.000 0.273 153 A C 0.242 177.785 177.584 -0.069 0.000 1.144 153 A CA -0.275 51.697 52.037 -0.108 0.000 0.806 153 A CB 0.613 19.521 19.000 -0.153 0.000 1.080 153 A HN 0.346 nan 8.150 nan 0.000 0.509 154 L N 3.100 124.301 121.223 -0.036 0.000 2.462 154 L HA 0.145 4.485 4.340 -0.000 0.000 0.272 154 L C 0.255 177.134 176.870 0.015 0.000 1.166 154 L CA 0.644 55.483 54.840 -0.002 0.000 0.880 154 L CB 0.327 42.385 42.059 -0.002 0.000 1.142 154 L HN 0.692 nan 8.230 nan 0.000 0.473 155 Q N 3.194 123.030 119.800 0.061 0.000 2.260 155 Q HA 0.481 4.821 4.340 -0.000 0.000 0.238 155 Q C -0.684 175.361 176.000 0.076 0.000 0.948 155 Q CA -0.354 55.490 55.803 0.069 0.000 0.895 155 Q CB 1.675 30.485 28.738 0.121 0.000 1.218 155 Q HN 0.722 nan 8.270 nan 0.000 0.470 156 S N -1.139 114.594 115.700 0.056 0.000 2.548 156 S HA 0.541 5.010 4.470 -0.000 0.000 0.276 156 S C 0.207 174.834 174.600 0.045 0.000 1.129 156 S CA 0.137 58.369 58.200 0.053 0.000 0.931 156 S CB 1.454 64.674 63.200 0.034 0.000 1.068 156 S HN 0.846 nan 8.310 nan 0.000 0.480 157 G N 2.911 111.742 108.800 0.050 0.000 2.168 157 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.263 157 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.263 157 G C 0.061 174.979 174.900 0.029 0.000 0.977 157 G CA 0.644 45.767 45.100 0.038 0.000 0.659 157 G HN 0.866 nan 8.290 nan 0.000 0.533 158 N N -0.177 118.538 118.700 0.025 0.000 2.338 158 N HA 0.385 5.125 4.740 -0.000 0.000 0.251 158 N C 0.131 175.616 175.510 -0.042 0.000 1.199 158 N CA 0.465 53.510 53.050 -0.008 0.000 0.879 158 N CB 0.266 38.742 38.487 -0.018 0.000 1.159 158 N HN 0.858 nan 8.380 nan 0.000 0.514 159 S N -1.240 114.468 115.700 0.014 0.000 2.595 159 S HA 0.608 5.078 4.470 -0.000 0.000 0.281 159 S C -0.920 173.730 174.600 0.084 0.000 1.117 159 S CA -0.775 57.446 58.200 0.035 0.000 0.873 159 S CB 2.436 65.730 63.200 0.156 0.000 1.108 159 S HN 0.134 nan 8.310 nan 0.000 0.477 160 Q N 0.188 120.047 119.800 0.098 0.000 2.413 160 Q HA 0.564 4.904 4.340 -0.000 0.000 0.276 160 Q C -1.342 174.741 176.000 0.138 0.000 1.099 160 Q CA -0.683 55.179 55.803 0.100 0.000 0.814 160 Q CB 2.704 31.480 28.738 0.064 0.000 1.379 160 Q HN 0.778 nan 8.270 nan 0.000 0.436 161 E N 0.342 120.615 120.200 0.122 0.000 2.288 161 E HA 0.574 4.923 4.350 -0.000 0.000 0.268 161 E C -1.566 175.101 176.600 0.111 0.000 0.885 161 E CA -0.409 56.071 56.400 0.135 0.000 0.767 161 E CB 2.395 32.170 29.700 0.126 0.000 1.220 161 E HN 0.331 nan 8.360 nan 0.000 0.427 162 S N 1.401 117.174 115.700 0.121 0.000 2.541 162 S HA 0.594 5.064 4.470 -0.000 0.000 0.280 162 S C -1.535 173.141 174.600 0.127 0.000 1.112 162 S CA -0.588 57.676 58.200 0.105 0.000 0.925 162 S CB 1.316 64.570 63.200 0.090 0.000 1.067 162 S HN 0.218 nan 8.310 nan 0.000 0.479 163 V N 3.625 123.609 119.914 0.117 0.000 2.656 163 V HA 0.552 4.672 4.120 -0.000 0.000 0.307 163 V C 0.504 176.672 176.094 0.122 0.000 1.051 163 V CA -0.866 61.516 62.300 0.138 0.000 0.893 163 V CB 1.765 33.669 31.823 0.135 0.000 0.999 163 V HN 1.016 nan 8.190 nan 0.000 0.426 164 T N 0.864 115.493 114.554 0.124 0.000 2.828 164 T HA 0.404 4.753 4.350 -0.000 0.000 0.290 164 T C 0.030 174.824 174.700 0.156 0.000 1.019 164 T CA -0.641 61.519 62.100 0.099 0.000 1.031 164 T CB 0.977 69.874 68.868 0.048 0.000 1.001 164 T HN 0.576 nan 8.240 nan 0.000 0.531 165 E N 0.930 121.190 120.200 0.100 0.000 2.391 165 E HA 0.101 4.451 4.350 -0.000 0.000 0.255 165 E C 0.394 176.956 176.600 -0.063 0.000 1.187 165 E CA -0.263 56.198 56.400 0.101 0.000 0.941 165 E CB 0.333 30.069 29.700 0.059 0.000 1.010 165 E HN 0.644 nan 8.360 nan 0.000 0.458 166 Q N 0.995 120.662 119.800 -0.222 0.000 2.283 166 Q HA -0.093 4.247 4.340 -0.000 0.000 0.301 166 Q C -0.341 175.495 176.000 -0.273 0.000 1.063 166 Q CA 0.540 56.059 55.803 -0.473 0.000 0.952 166 Q CB 0.153 28.634 28.738 -0.427 0.000 1.166 166 Q HN 0.331 nan 8.270 nan 0.000 0.381 167 D N 0.564 120.798 120.400 -0.276 0.000 2.455 167 D HA -0.055 4.585 4.640 -0.000 0.000 0.241 167 D C 0.874 177.066 176.300 -0.180 0.000 1.138 167 D CA 0.418 54.308 54.000 -0.184 0.000 0.877 167 D CB 0.818 41.522 40.800 -0.161 0.000 1.187 167 D HN 0.504 nan 8.370 nan 0.000 0.451 168 S N 3.071 118.678 115.700 -0.154 0.000 2.447 168 S HA -0.223 4.247 4.470 -0.000 0.000 0.233 168 S C 1.607 176.104 174.600 -0.171 0.000 1.006 168 S CA 1.121 59.214 58.200 -0.178 0.000 0.957 168 S CB -0.225 62.877 63.200 -0.163 0.000 0.773 168 S HN 0.696 nan 8.310 nan 0.000 0.507 169 K N 1.894 122.213 120.400 -0.135 0.000 2.214 169 K HA 0.043 4.362 4.320 -0.000 0.000 0.201 169 K C 0.979 177.514 176.600 -0.109 0.000 1.049 169 K CA 1.137 57.357 56.287 -0.111 0.000 0.978 169 K CB -0.064 32.385 32.500 -0.084 0.000 0.842 169 K HN 0.431 nan 8.250 nan 0.000 0.474 170 D N -0.651 119.676 120.400 -0.120 0.000 2.469 170 D HA 0.129 4.769 4.640 -0.000 0.000 0.215 170 D C -0.348 175.848 176.300 -0.174 0.000 1.154 170 D CA -0.052 53.874 54.000 -0.123 0.000 0.832 170 D CB 0.775 41.520 40.800 -0.091 0.000 1.008 170 D HN 0.128 nan 8.370 nan 0.000 0.506 171 S N -0.713 114.861 115.700 -0.211 0.000 3.445 171 S HA -0.204 4.266 4.470 -0.000 0.000 0.319 171 S C 0.678 175.075 174.600 -0.337 0.000 1.209 171 S CA 1.160 59.190 58.200 -0.282 0.000 0.934 171 S CB -2.608 60.427 63.200 -0.274 0.000 0.999 171 S HN 0.841 nan 8.310 nan 0.000 0.582 172 T N -1.229 113.155 114.554 -0.284 0.000 2.824 172 T HA 0.688 5.038 4.350 -0.000 0.000 0.277 172 T C -0.135 174.265 174.700 -0.500 0.000 0.975 172 T CA -0.550 61.391 62.100 -0.265 0.000 0.966 172 T CB 0.739 69.534 68.868 -0.121 0.000 1.054 172 T HN 0.195 nan 8.240 nan 0.000 0.533 173 Y N -0.724 119.364 120.300 -0.353 0.000 2.487 173 Y HA 0.632 5.182 4.550 -0.000 0.000 0.337 173 Y C 0.603 176.059 175.900 -0.741 0.000 1.076 173 Y CA -0.843 56.937 58.100 -0.532 0.000 1.115 173 Y CB 2.430 40.485 38.460 -0.676 0.000 1.235 173 Y HN 0.727 nan 8.280 nan 0.000 0.468 174 S N 1.935 117.519 115.700 -0.193 0.000 2.599 174 S HA 0.730 5.200 4.470 -0.000 0.000 0.287 174 S C -1.711 173.027 174.600 0.229 0.000 1.105 174 S CA -0.820 57.399 58.200 0.032 0.000 0.899 174 S CB 1.935 65.188 63.200 0.089 0.000 1.100 174 S HN 0.573 nan 8.310 nan 0.000 0.482 175 L N 2.159 123.629 121.223 0.410 0.000 2.455 175 L HA 0.739 5.079 4.340 -0.000 0.000 0.264 175 L C -0.941 176.087 176.870 0.263 0.000 0.968 175 L CA -0.242 54.804 54.840 0.343 0.000 0.827 175 L CB 1.941 44.253 42.059 0.420 0.000 1.317 175 L HN 0.790 nan 8.230 nan 0.000 0.407 176 S N 2.201 118.029 115.700 0.213 0.000 2.482 176 S HA 0.722 5.191 4.470 -0.000 0.000 0.303 176 S C -0.738 173.995 174.600 0.222 0.000 1.091 176 S CA -0.590 57.739 58.200 0.217 0.000 1.057 176 S CB 1.841 65.149 63.200 0.179 0.000 1.031 176 S HN 0.629 nan 8.310 nan 0.000 0.485 177 S N 1.833 117.706 115.700 0.288 0.000 2.502 177 S HA 0.681 5.151 4.470 -0.000 0.000 0.304 177 S C -0.882 174.009 174.600 0.485 0.000 1.097 177 S CA -0.435 57.990 58.200 0.375 0.000 1.045 177 S CB 1.150 64.603 63.200 0.422 0.000 1.019 177 S HN 0.817 nan 8.310 nan 0.000 0.481 178 T N 5.045 119.783 114.554 0.307 0.000 2.786 178 T HA 0.440 4.790 4.350 -0.000 0.000 0.283 178 T C -0.814 173.838 174.700 -0.080 0.000 0.992 178 T CA -0.389 61.796 62.100 0.142 0.000 0.954 178 T CB 0.991 69.902 68.868 0.072 0.000 0.934 178 T HN 0.549 nan 8.240 nan 0.000 0.440 179 L N 4.061 125.012 121.223 -0.454 0.000 2.264 179 L HA 0.560 4.900 4.340 -0.000 0.000 0.289 179 L C -0.200 176.466 176.870 -0.341 0.000 1.044 179 L CA 0.243 54.669 54.840 -0.691 0.000 0.807 179 L CB 0.988 42.133 42.059 -1.522 0.000 1.192 179 L HN 0.545 nan 8.230 nan 0.000 0.425 180 T N 6.963 121.397 114.554 -0.199 0.000 2.770 180 T HA 0.684 5.034 4.350 -0.000 0.000 0.283 180 T C -0.512 174.147 174.700 -0.068 0.000 0.988 180 T CA -0.270 61.761 62.100 -0.116 0.000 0.957 180 T CB 0.537 69.361 68.868 -0.073 0.000 0.930 180 T HN 0.486 nan 8.240 nan 0.000 0.443 181 L N 1.761 122.958 121.223 -0.044 0.000 2.371 181 L HA 0.665 5.005 4.340 -0.000 0.000 0.262 181 L C 0.651 177.529 176.870 0.014 0.000 1.006 181 L CA -1.359 53.497 54.840 0.026 0.000 0.818 181 L CB 1.847 43.985 42.059 0.132 0.000 1.354 181 L HN 0.605 nan 8.230 nan 0.000 0.415 182 S N -0.334 115.388 115.700 0.038 0.000 2.580 182 S HA 0.068 4.538 4.470 -0.000 0.000 0.266 182 S C 0.898 175.536 174.600 0.063 0.000 1.354 182 S CA -0.281 57.938 58.200 0.032 0.000 1.008 182 S CB 1.021 64.242 63.200 0.035 0.000 0.898 182 S HN 0.833 nan 8.310 nan 0.000 0.555 183 K N 0.954 121.381 120.400 0.044 0.000 2.032 183 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 183 K C 2.294 178.974 176.600 0.133 0.000 1.048 183 K CA 1.469 57.805 56.287 0.082 0.000 0.927 183 K CB -0.940 31.587 32.500 0.045 0.000 0.712 183 K HN 0.785 nan 8.250 nan 0.000 0.441 184 A N 1.323 124.189 122.820 0.076 0.000 1.902 184 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 184 A C 1.650 179.265 177.584 0.052 0.000 1.181 184 A CA 2.199 54.269 52.037 0.054 0.000 0.623 184 A CB -0.630 18.388 19.000 0.029 0.000 0.818 184 A HN 0.435 nan 8.150 nan 0.000 0.443 185 D N -2.237 118.214 120.400 0.084 0.000 2.144 185 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 185 D C 1.641 178.042 176.300 0.169 0.000 0.978 185 D CA 1.230 55.289 54.000 0.097 0.000 0.833 185 D CB -0.292 40.586 40.800 0.130 0.000 0.961 185 D HN 0.583 nan 8.370 nan 0.000 0.470 186 Y N 1.778 122.138 120.300 0.099 0.000 2.181 186 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 186 Y C 1.544 177.537 175.900 0.155 0.000 1.146 186 Y CA 1.454 59.654 58.100 0.168 0.000 1.164 186 Y CB 0.042 38.529 38.460 0.046 0.000 0.982 186 Y HN -0.004 nan 8.280 nan 0.000 0.515 187 E N -0.307 119.915 120.200 0.037 0.000 2.481 187 E HA -0.093 4.257 4.350 -0.000 0.000 0.195 187 E C 1.695 178.213 176.600 -0.137 0.000 1.047 187 E CA 0.236 56.596 56.400 -0.067 0.000 0.867 187 E CB 0.004 29.721 29.700 0.027 0.000 0.858 187 E HN 0.487 nan 8.360 nan 0.000 0.513 188 K N 0.125 120.382 120.400 -0.239 0.000 2.366 188 K HA -0.004 4.316 4.320 -0.000 0.000 0.198 188 K C 0.102 176.311 176.600 -0.652 0.000 1.044 188 K CA 0.660 56.654 56.287 -0.489 0.000 0.973 188 K CB 0.213 32.297 32.500 -0.695 0.000 0.767 188 K HN 0.209 nan 8.250 nan 0.000 0.475 189 H N -1.826 117.209 119.070 -0.057 0.000 2.865 189 H HA 0.202 4.758 4.556 -0.000 0.000 0.372 189 H C 0.421 175.681 175.328 -0.113 0.000 1.173 189 H CA -0.857 55.117 56.048 -0.125 0.000 1.147 189 H CB 2.226 31.848 29.762 -0.234 0.000 1.805 189 H HN -0.262 nan 8.280 nan 0.000 0.553 190 K N 0.860 121.249 120.400 -0.019 0.000 2.216 190 K HA 0.177 4.497 4.320 -0.000 0.000 0.207 190 K C -0.249 176.306 176.600 -0.076 0.000 1.041 190 K CA 0.499 56.774 56.287 -0.019 0.000 0.966 190 K CB 0.609 33.097 32.500 -0.019 0.000 0.955 190 K HN 0.315 nan 8.250 nan 0.000 0.468 191 V N 2.970 122.749 119.914 -0.224 0.000 2.432 191 V HA 0.185 4.305 4.120 -0.000 0.000 0.271 191 V C -0.963 174.833 176.094 -0.496 0.000 1.046 191 V CA -0.423 61.724 62.300 -0.255 0.000 0.945 191 V CB 0.229 31.945 31.823 -0.177 0.000 0.992 191 V HN 0.136 nan 8.190 nan 0.000 0.471 192 Y N 2.950 122.983 120.300 -0.445 0.000 2.341 192 Y HA 0.747 5.297 4.550 -0.000 0.000 0.338 192 Y C 0.305 176.084 175.900 -0.201 0.000 0.965 192 Y CA -0.445 57.428 58.100 -0.378 0.000 1.108 192 Y CB 2.082 40.117 38.460 -0.708 0.000 1.180 192 Y HN 0.746 nan 8.280 nan 0.000 0.458 193 A N 1.959 124.862 122.820 0.138 0.000 2.486 193 A HA 0.639 4.959 4.320 -0.000 0.000 0.300 193 A C -1.629 175.951 177.584 -0.006 0.000 1.048 193 A CA -0.717 51.357 52.037 0.061 0.000 0.696 193 A CB 1.044 20.026 19.000 -0.029 0.000 1.278 193 A HN 0.824 nan 8.150 nan 0.000 0.405 194 c N 1.917 120.384 118.600 -0.222 0.000 2.298 194 c HA 0.743 5.313 4.570 -0.000 0.000 0.323 194 c C -0.195 173.697 174.090 -0.330 0.000 1.284 194 c CA -0.249 55.739 56.329 -0.567 0.000 1.577 194 c CB -0.016 42.104 42.510 -0.649 0.000 2.249 194 c HN 0.898 nan 8.230 nan 0.000 0.497 195 E N 4.376 124.392 120.200 -0.307 0.000 2.187 195 E HA 0.682 5.032 4.350 -0.000 0.000 0.268 195 E C -1.551 174.930 176.600 -0.199 0.000 0.896 195 E CA -0.394 55.886 56.400 -0.200 0.000 0.766 195 E CB 1.777 31.395 29.700 -0.137 0.000 1.142 195 E HN 0.604 nan 8.360 nan 0.000 0.408 196 V N 3.417 123.231 119.914 -0.166 0.000 2.588 196 V HA 0.431 4.551 4.120 -0.000 0.000 0.304 196 V C -0.105 175.920 176.094 -0.115 0.000 1.042 196 V CA -0.629 61.576 62.300 -0.159 0.000 0.877 196 V CB 1.907 33.621 31.823 -0.182 0.000 0.996 196 V HN 0.879 nan 8.190 nan 0.000 0.425 197 T N 0.923 115.418 114.554 -0.098 0.000 2.908 197 T HA 0.844 5.194 4.350 -0.000 0.000 0.290 197 T C -0.945 173.741 174.700 -0.024 0.000 1.034 197 T CA -0.749 61.316 62.100 -0.059 0.000 1.010 197 T CB 2.070 70.905 68.868 -0.056 0.000 1.068 197 T HN 0.926 nan 8.240 nan 0.000 0.481 198 H N -0.307 118.692 119.070 -0.119 0.000 3.094 198 H HA 0.270 4.826 4.556 -0.000 0.000 0.346 198 H C 0.982 176.276 175.328 -0.056 0.000 1.238 198 H CA -0.477 55.503 56.048 -0.114 0.000 1.209 198 H CB 1.854 31.518 29.762 -0.164 0.000 1.911 198 H HN 0.770 nan 8.280 nan 0.000 0.540 199 Q N 2.072 121.629 119.800 -0.405 0.000 2.297 199 Q HA -0.043 4.296 4.340 -0.000 0.000 0.208 199 Q C 1.275 177.289 176.000 0.024 0.000 0.981 199 Q CA 1.627 57.325 55.803 -0.175 0.000 0.876 199 Q CB -0.009 28.598 28.738 -0.218 0.000 0.921 199 Q HN 0.688 nan 8.270 nan 0.000 0.446 200 G N 0.478 109.446 108.800 0.281 0.000 2.744 200 G HA2 0.106 4.066 3.960 -0.000 0.000 0.211 200 G HA3 0.106 4.066 3.960 -0.000 0.000 0.211 200 G C 0.133 175.129 174.900 0.161 0.000 1.143 200 G CA -0.146 45.130 45.100 0.293 0.000 0.788 200 G HN 0.124 nan 8.290 nan 0.000 0.534 201 L N 1.280 122.581 121.223 0.130 0.000 2.295 201 L HA 0.344 4.684 4.340 -0.000 0.000 0.285 201 L C 1.547 178.433 176.870 0.026 0.000 1.035 201 L CA -0.471 54.400 54.840 0.052 0.000 0.806 201 L CB 1.596 43.672 42.059 0.028 0.000 1.214 201 L HN 0.118 nan 8.230 nan 0.000 0.426 202 S N 0.303 116.010 115.700 0.012 0.000 2.496 202 S HA 0.078 4.548 4.470 -0.000 0.000 0.224 202 S C 0.619 175.215 174.600 -0.008 0.000 0.996 202 S CA 0.367 58.569 58.200 0.003 0.000 0.927 202 S CB -0.058 63.144 63.200 0.004 0.000 0.774 202 S HN 0.686 nan 8.310 nan 0.000 0.524 203 S N 0.219 115.911 115.700 -0.014 0.000 2.607 203 S HA 0.729 5.199 4.470 -0.000 0.000 0.273 203 S C -3.512 171.068 174.600 -0.032 0.000 1.148 203 S CA -1.616 56.571 58.200 -0.023 0.000 0.833 203 S CB 0.805 63.991 63.200 -0.024 0.000 1.130 203 S HN 0.037 nan 8.310 nan 0.000 0.470 204 P HA 0.357 nan 4.420 nan 0.000 0.271 204 P C -1.117 176.143 177.300 -0.067 0.000 1.218 204 P CA -0.454 62.612 63.100 -0.056 0.000 0.780 204 P CB 0.460 32.125 31.700 -0.059 0.000 0.901 205 V N 3.355 123.218 119.914 -0.086 0.000 2.394 205 V HA 0.334 4.453 4.120 -0.000 0.000 0.282 205 V C 0.231 176.256 176.094 -0.116 0.000 1.031 205 V CA -0.048 62.193 62.300 -0.099 0.000 0.881 205 V CB 1.573 33.327 31.823 -0.115 0.000 0.982 205 V HN 0.527 nan 8.190 nan 0.000 0.451 206 T N 5.698 120.190 114.554 -0.104 0.000 2.792 206 T HA 0.484 4.834 4.350 -0.000 0.000 0.280 206 T C -0.423 174.218 174.700 -0.099 0.000 0.990 206 T CA -0.793 61.243 62.100 -0.106 0.000 0.960 206 T CB 1.079 69.897 68.868 -0.083 0.000 0.939 206 T HN 0.403 nan 8.240 nan 0.000 0.439 207 K N 2.357 122.693 120.400 -0.107 0.000 2.207 207 K HA 0.770 5.090 4.320 -0.000 0.000 0.255 207 K C -0.245 176.354 176.600 -0.002 0.000 0.941 207 K CA -0.703 55.544 56.287 -0.067 0.000 0.825 207 K CB 2.026 34.467 32.500 -0.097 0.000 1.119 207 K HN 0.794 nan 8.250 nan 0.000 0.430 208 S N 1.037 116.769 115.700 0.054 0.000 2.607 208 S HA 0.823 5.293 4.470 -0.000 0.000 0.273 208 S C -0.932 173.798 174.600 0.216 0.000 1.148 208 S CA -0.941 57.314 58.200 0.092 0.000 0.833 208 S CB 1.126 64.328 63.200 0.005 0.000 1.130 208 S HN 0.487 nan 8.310 nan 0.000 0.470 209 F N -0.654 119.381 119.950 0.141 0.000 2.626 209 F HA 0.723 5.250 4.527 -0.000 0.000 0.311 209 F C -1.179 174.724 175.800 0.171 0.000 1.088 209 F CA -1.151 56.930 58.000 0.134 0.000 0.949 209 F CB 0.999 40.081 39.000 0.137 0.000 1.322 209 F HN 0.626 nan 8.300 nan 0.000 0.461 210 N N 1.688 120.547 118.700 0.264 0.000 2.426 210 N HA 0.286 5.026 4.740 -0.000 0.000 0.275 210 N C -0.905 174.804 175.510 0.331 0.000 1.019 210 N CA -1.004 52.150 53.050 0.174 0.000 0.941 210 N CB 1.315 39.871 38.487 0.114 0.000 1.123 210 N HN 0.554 nan 8.380 nan 0.000 0.486 211 R N 2.389 123.052 120.500 0.273 0.000 2.537 211 R HA 0.119 4.458 4.340 -0.000 0.000 0.281 211 R C 0.608 177.021 176.300 0.189 0.000 0.988 211 R CA 0.939 57.206 56.100 0.278 0.000 1.077 211 R CB -0.310 30.015 30.300 0.042 0.000 0.932 211 R HN 0.843 nan 8.270 nan 0.000 0.409 212 G N 0.000 108.922 108.800 0.203 0.000 5.446 212 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 212 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 212 G CA 0.000 45.181 45.100 0.135 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925