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 3hi5_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSIG SYLNWYQQKT GKAPKALIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTD FTLTISSLQL EDFATYYcQQ SYSTPSFGQG DATA SEQUENCE TKVEIKRTVA 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.320 176.300 0.033 0.000 2.045 1 D CA 0.000 54.014 54.000 0.024 0.000 0.868 1 D CB 0.000 40.813 40.800 0.022 0.000 0.688 2 I N 1.470 122.063 120.570 0.038 0.000 2.471 2 I HA 0.119 4.289 4.170 -0.000 0.000 0.286 2 I C 0.530 176.668 176.117 0.034 0.000 1.079 2 I CA 0.002 61.327 61.300 0.042 0.000 1.398 2 I CB 0.685 38.718 38.000 0.056 0.000 1.403 2 I HN 0.103 nan 8.210 nan 0.000 0.530 3 Q N 6.950 126.773 119.800 0.038 0.000 2.256 3 Q HA 0.372 4.712 4.340 -0.000 0.000 0.254 3 Q C -1.038 174.989 176.000 0.045 0.000 0.916 3 Q CA -0.652 55.177 55.803 0.043 0.000 0.932 3 Q CB 1.304 30.068 28.738 0.043 0.000 1.207 3 Q HN 0.489 nan 8.270 nan 0.000 0.426 4 M N 2.522 122.151 119.600 0.048 0.000 2.364 4 M HA 0.397 4.877 4.480 -0.000 0.000 0.334 4 M C -0.772 175.569 176.300 0.070 0.000 1.107 4 M CA -0.453 54.875 55.300 0.046 0.000 0.988 4 M CB 1.631 34.239 32.600 0.012 0.000 1.673 4 M HN 0.422 nan 8.290 nan 0.000 0.441 5 T N 2.897 117.497 114.554 0.077 0.000 2.890 5 T HA 0.509 4.859 4.350 -0.000 0.000 0.295 5 T C -0.252 174.514 174.700 0.109 0.000 0.993 5 T CA -0.763 61.390 62.100 0.089 0.000 0.979 5 T CB 1.709 70.625 68.868 0.080 0.000 0.967 5 T HN 0.511 nan 8.240 nan 0.000 0.441 6 Q N 1.491 121.364 119.800 0.122 0.000 2.204 6 Q HA 0.810 5.150 4.340 -0.000 0.000 0.254 6 Q C -0.421 175.661 176.000 0.137 0.000 0.981 6 Q CA -1.029 54.870 55.803 0.160 0.000 0.897 6 Q CB 1.649 30.501 28.738 0.191 0.000 1.273 6 Q HN 0.779 nan 8.270 nan 0.000 0.464 7 S N -0.178 115.611 115.700 0.148 0.000 2.533 7 S HA 0.608 5.078 4.470 -0.000 0.000 0.271 7 S C -2.821 171.843 174.600 0.106 0.000 1.143 7 S CA -1.397 56.869 58.200 0.110 0.000 0.891 7 S CB 1.710 64.963 63.200 0.088 0.000 1.105 7 S HN 0.355 nan 8.310 nan 0.000 0.468 8 P HA 0.398 nan 4.420 nan 0.000 0.277 8 P C 0.410 177.760 177.300 0.083 0.000 1.271 8 P CA -0.521 62.623 63.100 0.075 0.000 0.795 8 P CB 0.652 32.389 31.700 0.061 0.000 1.101 9 S N -1.204 114.538 115.700 0.069 0.000 2.428 9 S HA 0.021 4.491 4.470 -0.000 0.000 0.230 9 S C 0.894 175.534 174.600 0.067 0.000 1.014 9 S CA 0.816 59.055 58.200 0.065 0.000 0.957 9 S CB -0.352 62.880 63.200 0.053 0.000 0.784 9 S HN 0.735 nan 8.310 nan 0.000 0.499 10 S N 0.382 116.124 115.700 0.070 0.000 2.550 10 S HA 0.737 5.207 4.470 -0.000 0.000 0.270 10 S C -1.360 173.294 174.600 0.091 0.000 1.145 10 S CA -1.179 57.073 58.200 0.086 0.000 0.852 10 S CB 1.948 65.191 63.200 0.072 0.000 1.119 10 S HN 0.232 nan 8.310 nan 0.000 0.465 11 L N -1.570 119.725 121.223 0.120 0.000 2.465 11 L HA 0.958 5.298 4.340 -0.000 0.000 0.257 11 L C -1.014 175.956 176.870 0.167 0.000 0.988 11 L CA -0.645 54.266 54.840 0.118 0.000 0.827 11 L CB 1.808 43.925 42.059 0.096 0.000 1.397 11 L HN 0.624 nan 8.230 nan 0.000 0.410 12 S N 1.213 117.009 115.700 0.160 0.000 2.437 12 S HA 0.985 5.455 4.470 -0.000 0.000 0.305 12 S C -0.254 174.461 174.600 0.193 0.000 1.109 12 S CA -0.071 58.253 58.200 0.207 0.000 1.099 12 S CB 1.347 64.679 63.200 0.220 0.000 1.004 12 S HN 1.151 nan 8.310 nan 0.000 0.475 13 A N 2.318 125.293 122.820 0.257 0.000 2.594 13 A HA 0.875 5.195 4.320 -0.000 0.000 0.291 13 A C -0.641 177.116 177.584 0.288 0.000 1.105 13 A CA -0.818 51.357 52.037 0.230 0.000 0.694 13 A CB 1.356 20.470 19.000 0.189 0.000 1.291 13 A HN 0.628 nan 8.150 nan 0.000 0.410 14 S N -0.396 115.424 115.700 0.200 0.000 2.578 14 S HA 0.559 5.029 4.470 -0.000 0.000 0.301 14 S C -0.146 174.579 174.600 0.209 0.000 1.091 14 S CA -0.649 57.661 58.200 0.184 0.000 1.032 14 S CB 1.607 64.853 63.200 0.078 0.000 1.064 14 S HN 0.779 nan 8.310 nan 0.000 0.508 15 V N 2.308 122.358 119.914 0.226 0.000 2.557 15 V HA 0.378 4.498 4.120 -0.000 0.000 0.301 15 V C 1.453 177.577 176.094 0.050 0.000 1.026 15 V CA 1.651 64.040 62.300 0.148 0.000 1.137 15 V CB -0.268 31.645 31.823 0.149 0.000 0.917 15 V HN 1.327 nan 8.190 nan 0.000 0.484 16 G N 4.008 112.806 108.800 -0.003 0.000 2.238 16 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 16 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 16 G C -0.089 174.785 174.900 -0.043 0.000 0.996 16 G CA -0.043 45.041 45.100 -0.026 0.000 0.632 16 G HN 0.676 nan 8.290 nan 0.000 0.503 17 D N 0.398 120.777 120.400 -0.034 0.000 2.372 17 D HA 0.474 5.114 4.640 -0.000 0.000 0.243 17 D C 0.758 177.002 176.300 -0.094 0.000 1.121 17 D CA -0.017 53.957 54.000 -0.043 0.000 0.898 17 D CB 0.536 41.332 40.800 -0.007 0.000 1.202 17 D HN 0.293 nan 8.370 nan 0.000 0.428 18 R N 1.744 122.192 120.500 -0.087 0.000 2.196 18 R HA 0.351 4.691 4.340 -0.000 0.000 0.340 18 R C -0.714 175.519 176.300 -0.112 0.000 1.043 18 R CA -0.574 55.455 56.100 -0.117 0.000 0.883 18 R CB 0.166 30.408 30.300 -0.097 0.000 1.078 18 R HN 0.324 nan 8.270 nan 0.000 0.462 19 V N 0.454 120.275 119.914 -0.155 0.000 2.850 19 V HA 0.716 4.836 4.120 -0.000 0.000 0.315 19 V C -0.315 175.674 176.094 -0.175 0.000 1.064 19 V CA -0.583 61.633 62.300 -0.140 0.000 0.979 19 V CB 2.024 33.759 31.823 -0.145 0.000 1.039 19 V HN 0.645 nan 8.190 nan 0.000 0.452 20 T N 3.216 117.687 114.554 -0.139 0.000 3.335 20 T HA 0.634 4.984 4.350 -0.000 0.000 0.321 20 T C -1.029 173.605 174.700 -0.109 0.000 0.960 20 T CA -0.195 61.814 62.100 -0.151 0.000 1.034 20 T CB 0.394 69.195 68.868 -0.112 0.000 1.040 20 T HN 0.656 nan 8.240 nan 0.000 0.454 21 I N 4.302 124.777 120.570 -0.158 0.000 2.428 21 I HA 0.505 4.675 4.170 -0.000 0.000 0.296 21 I C 1.104 177.246 176.117 0.041 0.000 0.985 21 I CA -0.370 60.905 61.300 -0.041 0.000 1.260 21 I CB 1.905 39.893 38.000 -0.021 0.000 1.389 21 I HN 0.634 nan 8.210 nan 0.000 0.484 22 T N 1.524 116.185 114.554 0.177 0.000 2.950 22 T HA 0.702 5.052 4.350 -0.000 0.000 0.288 22 T C -0.720 174.228 174.700 0.413 0.000 1.035 22 T CA -0.803 61.461 62.100 0.273 0.000 1.028 22 T CB 1.715 70.681 68.868 0.163 0.000 1.109 22 T HN 0.765 nan 8.240 nan 0.000 0.514 23 c N 1.776 120.635 118.600 0.432 0.000 2.701 23 c HA 0.812 5.382 4.570 -0.000 0.000 0.336 23 c C -1.222 173.050 174.090 0.304 0.000 1.123 23 c CA -0.601 55.917 56.329 0.314 0.000 1.326 23 c CB 0.645 43.247 42.510 0.154 0.000 1.833 23 c HN 1.083 nan 8.230 nan 0.000 0.473 24 R N 3.264 123.885 120.500 0.201 0.000 2.562 24 R HA 0.785 5.125 4.340 -0.000 0.000 0.298 24 R C -0.313 176.078 176.300 0.153 0.000 0.961 24 R CA 0.053 56.263 56.100 0.184 0.000 0.881 24 R CB 1.813 32.183 30.300 0.118 0.000 1.159 24 R HN 0.955 nan 8.270 nan 0.000 0.450 25 A N 0.928 123.858 122.820 0.183 0.000 2.312 25 A HA 0.342 4.662 4.320 -0.000 0.000 0.326 25 A C 0.984 178.617 177.584 0.082 0.000 1.172 25 A CA -0.310 51.801 52.037 0.124 0.000 0.821 25 A CB 1.022 20.121 19.000 0.165 0.000 1.166 25 A HN 0.892 nan 8.150 nan 0.000 0.493 26 S N 1.202 116.936 115.700 0.057 0.000 2.419 26 S HA -0.086 4.384 4.470 -0.000 0.000 0.233 26 S C 0.716 175.334 174.600 0.031 0.000 1.016 26 S CA 1.343 59.569 58.200 0.042 0.000 0.974 26 S CB -0.416 62.807 63.200 0.038 0.000 0.786 26 S HN 0.965 nan 8.310 nan 0.000 0.492 27 Q N -0.406 119.409 119.800 0.025 0.000 2.687 27 Q HA 0.582 4.922 4.340 -0.000 0.000 0.305 27 Q C -1.032 174.954 176.000 -0.024 0.000 1.006 27 Q CA -0.955 54.847 55.803 -0.002 0.000 0.763 27 Q CB 0.995 29.729 28.738 -0.007 0.000 1.506 27 Q HN 0.009 nan 8.270 nan 0.000 0.459 28 S N 0.380 116.034 115.700 -0.077 0.000 2.498 28 S HA 0.228 4.697 4.470 -0.000 0.000 0.281 28 S C 0.624 175.049 174.600 -0.292 0.000 1.265 28 S CA -0.452 57.679 58.200 -0.115 0.000 1.071 28 S CB -0.405 62.725 63.200 -0.117 0.000 0.894 28 S HN 0.536 nan 8.310 nan 0.000 0.491 29 I N 2.832 123.330 120.570 -0.120 0.000 4.009 29 I HA 0.486 4.656 4.170 -0.000 0.000 0.331 29 I C 1.091 177.305 176.117 0.163 0.000 1.462 29 I CA -0.268 60.953 61.300 -0.132 0.000 1.117 29 I CB -0.522 37.520 38.000 0.070 0.000 1.091 29 I HN 0.800 nan 8.210 nan 0.000 0.410 30 G N 2.267 111.151 108.800 0.140 0.000 2.629 30 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.313 30 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.313 30 G C 0.665 175.739 174.900 0.291 0.000 1.217 30 G CA 0.745 45.974 45.100 0.214 0.000 0.994 30 G HN 0.469 nan 8.290 nan 0.000 0.549 31 S N -0.121 115.662 115.700 0.139 0.000 2.572 31 S HA 0.410 4.880 4.470 -0.000 0.000 0.228 31 S C 0.311 174.842 174.600 -0.115 0.000 0.963 31 S CA 0.073 58.296 58.200 0.039 0.000 0.939 31 S CB -0.107 63.033 63.200 -0.101 0.000 0.804 31 S HN 0.434 nan 8.310 nan 0.000 0.480 32 Y N 1.784 122.129 120.300 0.075 0.000 2.667 32 Y HA 0.550 5.099 4.550 -0.001 0.000 0.340 32 Y C -0.294 175.521 175.900 -0.140 0.000 1.303 32 Y CA -0.471 57.641 58.100 0.020 0.000 1.769 32 Y CB 0.018 38.546 38.460 0.114 0.000 1.804 32 Y HN 0.199 nan 8.280 nan 0.000 0.451 33 L N 2.488 123.612 121.223 -0.165 0.000 2.464 33 L HA 0.567 4.907 4.340 -0.000 0.000 0.266 33 L C -1.503 175.201 176.870 -0.276 0.000 0.965 33 L CA -0.470 54.128 54.840 -0.404 0.000 0.833 33 L CB 1.339 42.815 42.059 -0.972 0.000 1.296 33 L HN 0.245 nan 8.230 nan 0.000 0.405 34 N N 3.228 121.735 118.700 -0.322 0.000 2.335 34 N HA 0.493 5.233 4.740 -0.000 0.000 0.304 34 N C -1.778 173.445 175.510 -0.479 0.000 1.135 34 N CA -0.346 52.535 53.050 -0.281 0.000 0.817 34 N CB 1.641 39.975 38.487 -0.255 0.000 1.294 34 N HN 0.470 nan 8.380 nan 0.000 0.497 35 W N 0.657 121.785 121.300 -0.288 0.000 2.666 35 W HA 0.484 5.143 4.660 -0.002 0.000 0.334 35 W C -0.685 175.630 176.519 -0.340 0.000 1.051 35 W CA -0.466 56.799 57.345 -0.132 0.000 1.224 35 W CB 0.908 30.373 29.460 0.009 0.000 1.405 35 W HN 0.377 nan 8.180 nan 0.000 0.513 36 Y N 0.934 121.495 120.300 0.436 0.000 2.536 36 Y HA 0.419 4.969 4.550 -0.000 0.000 0.347 36 Y C -0.040 176.047 175.900 0.311 0.000 1.000 36 Y CA -1.466 56.826 58.100 0.320 0.000 1.051 36 Y CB 2.075 40.706 38.460 0.285 0.000 1.259 36 Y HN 0.396 nan 8.280 nan 0.000 0.468 37 Q N 1.807 121.767 119.800 0.266 0.000 2.337 37 Q HA 0.554 4.893 4.340 -0.000 0.000 0.266 37 Q C -1.579 174.440 176.000 0.031 0.000 1.023 37 Q CA -1.015 54.753 55.803 -0.058 0.000 0.829 37 Q CB 2.594 31.165 28.738 -0.279 0.000 1.306 37 Q HN 0.726 nan 8.270 nan 0.000 0.449 38 Q N 2.466 122.267 119.800 0.002 0.000 2.321 38 Q HA 0.407 4.746 4.340 -0.000 0.000 0.270 38 Q C -1.410 174.595 176.000 0.009 0.000 1.032 38 Q CA -0.664 55.178 55.803 0.064 0.000 0.784 38 Q CB 1.820 30.680 28.738 0.202 0.000 1.264 38 Q HN 0.659 nan 8.270 nan 0.000 0.448 39 K N 1.434 121.844 120.400 0.016 0.000 2.139 39 K HA 0.396 4.716 4.320 -0.000 0.000 0.243 39 K C -0.527 176.096 176.600 0.037 0.000 0.983 39 K CA -0.812 55.490 56.287 0.026 0.000 0.890 39 K CB 1.336 33.854 32.500 0.030 0.000 1.090 39 K HN 0.527 nan 8.250 nan 0.000 0.445 40 T N 1.158 115.737 114.554 0.043 0.000 2.831 40 T HA 0.086 4.436 4.350 -0.000 0.000 0.291 40 T C 1.109 175.827 174.700 0.029 0.000 0.981 40 T CA 1.447 63.571 62.100 0.041 0.000 1.174 40 T CB -0.003 68.891 68.868 0.044 0.000 0.929 40 T HN 0.882 nan 8.240 nan 0.000 0.532 41 G N 2.739 111.553 108.800 0.023 0.000 2.168 41 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.263 41 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.263 41 G C 0.074 174.978 174.900 0.008 0.000 0.977 41 G CA 0.009 45.117 45.100 0.013 0.000 0.659 41 G HN 0.577 nan 8.290 nan 0.000 0.533 42 K N 0.031 120.437 120.400 0.010 0.000 2.281 42 K HA 0.845 5.165 4.320 -0.000 0.000 0.242 42 K C 0.552 177.150 176.600 -0.003 0.000 0.971 42 K CA -0.171 56.120 56.287 0.006 0.000 0.834 42 K CB 1.582 34.091 32.500 0.014 0.000 1.181 42 K HN 0.659 nan 8.250 nan 0.000 0.435 43 A N 2.432 125.246 122.820 -0.011 0.000 2.406 43 A HA 0.409 4.729 4.320 -0.000 0.000 0.243 43 A C -2.049 175.529 177.584 -0.010 0.000 1.082 43 A CA -0.774 51.245 52.037 -0.029 0.000 0.786 43 A CB -0.756 18.226 19.000 -0.030 0.000 1.029 43 A HN 0.396 nan 8.150 nan 0.000 0.495 44 P HA 0.217 nan 4.420 nan 0.000 0.269 44 P C -0.648 176.714 177.300 0.103 0.000 1.215 44 P CA -0.046 63.073 63.100 0.032 0.000 0.780 44 P CB 0.433 32.083 31.700 -0.084 0.000 0.898 45 K N 1.487 121.994 120.400 0.180 0.000 2.376 45 K HA 0.615 4.935 4.320 -0.000 0.000 0.257 45 K C -0.881 175.872 176.600 0.255 0.000 0.939 45 K CA -0.825 55.563 56.287 0.168 0.000 0.809 45 K CB 1.339 33.884 32.500 0.075 0.000 1.121 45 K HN 0.501 nan 8.250 nan 0.000 0.425 46 A N 5.185 128.152 122.820 0.245 0.000 2.492 46 A HA 0.208 4.528 4.320 -0.000 0.000 0.254 46 A C 0.508 178.083 177.584 -0.014 0.000 1.091 46 A CA -0.101 51.986 52.037 0.084 0.000 0.768 46 A CB 0.089 19.146 19.000 0.094 0.000 1.028 46 A HN 0.911 nan 8.150 nan 0.000 0.498 47 L N 2.544 123.720 121.223 -0.078 0.000 2.488 47 L HA 0.292 4.632 4.340 -0.000 0.000 0.186 47 L C 0.093 176.952 176.870 -0.019 0.000 1.124 47 L CA 0.267 55.059 54.840 -0.080 0.000 0.838 47 L CB -0.072 41.934 42.059 -0.089 0.000 1.107 47 L HN 0.512 nan 8.230 nan 0.000 0.494 48 I N -0.173 120.418 120.570 0.035 0.000 2.569 48 I HA 0.282 4.452 4.170 -0.000 0.000 0.296 48 I C -0.912 175.252 176.117 0.077 0.000 1.028 48 I CA -0.634 60.701 61.300 0.058 0.000 1.082 48 I CB 1.570 39.654 38.000 0.140 0.000 1.264 48 I HN 0.062 nan 8.210 nan 0.000 0.429 49 Y N 2.167 122.456 120.300 -0.017 0.000 2.570 49 Y HA 0.760 5.310 4.550 0.000 0.000 0.345 49 Y C 0.523 176.410 175.900 -0.022 0.000 1.014 49 Y CA -1.346 56.730 58.100 -0.040 0.000 1.063 49 Y CB 1.404 39.840 38.460 -0.039 0.000 1.272 49 Y HN 0.778 nan 8.280 nan 0.000 0.477 50 A N 1.236 124.088 122.820 0.054 0.000 2.822 50 A HA 0.048 4.368 4.320 -0.000 0.000 0.287 50 A C 1.553 179.093 177.584 -0.073 0.000 1.479 50 A CA 1.988 53.989 52.037 -0.060 0.000 0.779 50 A CB -2.255 16.708 19.000 -0.063 0.000 1.022 50 A HN 2.826 nan 8.150 nan 0.000 0.532 51 A N -3.674 119.141 122.820 -0.008 0.000 2.070 51 A HA -0.248 4.072 4.320 -0.000 0.000 0.231 51 A C 1.784 179.430 177.584 0.102 0.000 0.501 51 A CA 2.276 54.383 52.037 0.118 0.000 1.119 51 A CB -2.002 17.126 19.000 0.214 0.000 1.430 51 A HN 2.038 nan 8.150 nan 0.000 0.706 52 S N -0.928 114.754 115.700 -0.030 0.000 2.787 52 S HA 0.394 4.864 4.470 -0.000 0.000 0.255 52 S C 0.143 174.644 174.600 -0.166 0.000 1.051 52 S CA 0.527 58.690 58.200 -0.062 0.000 1.124 52 S CB 0.823 63.999 63.200 -0.041 0.000 1.104 52 S HN 0.781 nan 8.310 nan 0.000 0.623 53 S N 2.656 118.148 115.700 -0.348 0.000 2.420 53 S HA 0.486 4.956 4.470 -0.000 0.000 0.313 53 S C -0.377 173.943 174.600 -0.465 0.000 1.079 53 S CA -0.533 57.333 58.200 -0.558 0.000 1.104 53 S CB 0.674 63.190 63.200 -1.140 0.000 0.969 53 S HN 0.190 nan 8.310 nan 0.000 0.471 54 L N 3.480 124.591 121.223 -0.186 0.000 2.455 54 L HA 0.240 4.580 4.340 -0.000 0.000 0.272 54 L C 0.632 177.541 176.870 0.064 0.000 1.174 54 L CA 0.295 55.108 54.840 -0.045 0.000 0.869 54 L CB 0.304 42.363 42.059 0.000 0.000 1.130 54 L HN 0.572 nan 8.230 nan 0.000 0.474 55 Q N 1.981 121.852 119.800 0.117 0.000 2.443 55 Q HA 0.167 4.507 4.340 -0.000 0.000 0.232 55 Q C 1.315 177.376 176.000 0.101 0.000 1.026 55 Q CA 0.978 56.893 55.803 0.187 0.000 0.924 55 Q CB 0.930 29.743 28.738 0.125 0.000 1.256 55 Q HN 0.818 nan 8.270 nan 0.000 0.519 56 S N 1.098 116.851 115.700 0.089 0.000 2.073 56 S HA -0.345 4.125 4.470 -0.000 0.000 0.526 56 S C 1.031 175.657 174.600 0.043 0.000 0.931 56 S CA 1.604 59.836 58.200 0.052 0.000 3.292 56 S CB -1.619 61.600 63.200 0.032 0.000 2.301 56 S HN 1.114 nan 8.310 nan 0.000 0.562 57 G N 0.691 109.509 108.800 0.030 0.000 4.379 57 G HA2 0.536 4.495 3.960 -0.000 0.000 0.290 57 G HA3 0.536 4.495 3.960 -0.000 0.000 0.290 57 G C -0.373 174.541 174.900 0.024 0.000 1.065 57 G CA -0.012 45.105 45.100 0.029 0.000 0.833 57 G HN 0.660 nan 8.290 nan 0.000 0.512 58 V N 2.142 122.061 119.914 0.008 0.000 2.529 58 V HA 0.136 4.256 4.120 -0.000 0.000 0.292 58 V C -1.530 174.610 176.094 0.077 0.000 1.028 58 V CA -1.063 61.222 62.300 -0.026 0.000 1.074 58 V CB 0.951 32.709 31.823 -0.108 0.000 0.958 58 V HN 0.176 nan 8.190 nan 0.000 0.481 59 P HA -0.051 nan 4.420 nan 0.000 0.264 59 P C 1.022 178.451 177.300 0.216 0.000 1.179 59 P CA 0.426 63.652 63.100 0.210 0.000 0.763 59 P CB 0.473 32.348 31.700 0.291 0.000 0.806 60 S N 2.951 118.713 115.700 0.103 0.000 2.440 60 S HA -0.200 4.270 4.470 -0.000 0.000 0.238 60 S C 1.641 176.253 174.600 0.019 0.000 1.010 60 S CA 1.297 59.531 58.200 0.055 0.000 0.972 60 S CB -0.458 62.754 63.200 0.021 0.000 0.774 60 S HN 0.504 nan 8.310 nan 0.000 0.501 61 R N -0.748 119.739 120.500 -0.022 0.000 2.189 61 R HA 0.035 4.375 4.340 -0.000 0.000 0.223 61 R C -0.003 176.131 176.300 -0.277 0.000 1.092 61 R CA 0.494 56.487 56.100 -0.178 0.000 0.989 61 R CB -0.646 29.484 30.300 -0.282 0.000 0.876 61 R HN 0.365 nan 8.270 nan 0.000 0.457 62 F N 1.433 121.327 119.950 -0.093 0.000 2.429 62 F HA 0.258 4.785 4.527 -0.000 0.000 0.348 62 F C 0.585 176.307 175.800 -0.130 0.000 1.109 62 F CA 0.131 58.055 58.000 -0.127 0.000 1.232 62 F CB 1.524 40.468 39.000 -0.092 0.000 1.157 62 F HN -0.015 nan 8.300 nan 0.000 0.564 63 S N 1.721 117.416 115.700 -0.009 0.000 2.605 63 S HA 0.653 5.123 4.470 -0.000 0.000 0.279 63 S C -0.768 173.754 174.600 -0.129 0.000 1.166 63 S CA -0.532 57.627 58.200 -0.068 0.000 0.975 63 S CB 0.724 63.870 63.200 -0.090 0.000 1.111 63 S HN 1.017 nan 8.310 nan 0.000 0.465 64 G N 1.967 110.712 108.800 -0.091 0.000 2.432 64 G HA2 0.792 4.752 3.960 -0.000 0.000 0.331 64 G HA3 0.792 4.752 3.960 -0.000 0.000 0.331 64 G C -0.516 174.394 174.900 0.018 0.000 1.170 64 G CA -0.267 44.791 45.100 -0.070 0.000 0.943 64 G HN 1.564 nan 8.290 nan 0.000 0.483 65 S N -1.001 114.754 115.700 0.092 0.000 2.615 65 S HA 0.922 5.392 4.470 -0.000 0.000 0.269 65 S C -0.233 174.478 174.600 0.185 0.000 1.161 65 S CA 0.007 58.268 58.200 0.102 0.000 0.817 65 S CB 1.563 64.775 63.200 0.020 0.000 1.131 65 S HN 2.646 nan 8.310 nan 0.000 0.467 66 G N -0.083 108.758 108.800 0.069 0.000 2.576 66 G HA2 0.401 4.361 3.960 -0.000 0.000 0.686 66 G HA3 0.401 4.361 3.960 -0.000 0.000 0.686 66 G C -0.862 173.939 174.900 -0.164 0.000 1.242 66 G CA -0.365 44.644 45.100 -0.153 0.000 0.819 66 G HN 1.489 nan 8.290 nan 0.000 0.655 67 S N -0.082 115.373 115.700 -0.409 0.000 2.543 67 S HA 0.931 5.400 4.470 -0.000 0.000 0.271 67 S C 0.877 175.309 174.600 -0.279 0.000 1.148 67 S CA 0.947 59.042 58.200 -0.174 0.000 0.914 67 S CB 1.488 64.674 63.200 -0.023 0.000 1.096 67 S HN 2.796 nan 8.310 nan 0.000 0.471 68 G N 2.384 111.146 108.800 -0.065 0.000 4.045 68 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.261 68 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.261 68 G C 0.852 175.756 174.900 0.007 0.000 1.772 68 G CA 1.258 46.328 45.100 -0.050 0.000 1.264 68 G HN 1.401 nan 8.290 nan 0.000 0.609 69 T N -2.593 111.866 114.554 -0.158 0.000 3.028 69 T HA 0.418 4.768 4.350 -0.000 0.000 0.250 69 T C 0.049 174.732 174.700 -0.028 0.000 0.979 69 T CA 1.198 63.306 62.100 0.014 0.000 1.004 69 T CB 0.788 69.656 68.868 -0.001 0.000 1.120 69 T HN 0.398 nan 8.240 nan 0.000 0.482 70 D N 1.058 121.258 120.400 -0.334 0.000 2.256 70 D HA 0.669 5.309 4.640 -0.000 0.000 0.240 70 D C -1.302 174.725 176.300 -0.455 0.000 1.062 70 D CA -0.347 53.538 54.000 -0.192 0.000 0.832 70 D CB 1.104 41.844 40.800 -0.100 0.000 1.135 70 D HN 0.308 nan 8.370 nan 0.000 0.484 71 F N 0.020 120.050 119.950 0.134 0.000 2.588 71 F HA 0.580 5.107 4.527 0.001 0.000 0.314 71 F C 0.502 176.463 175.800 0.269 0.000 1.069 71 F CA -0.997 57.127 58.000 0.208 0.000 0.931 71 F CB 2.270 41.442 39.000 0.287 0.000 1.260 71 F HN 0.060 nan 8.300 nan 0.000 0.465 72 T N 0.473 115.242 114.554 0.359 0.000 2.886 72 T HA 0.671 5.021 4.350 -0.000 0.000 0.292 72 T C -1.492 173.104 174.700 -0.174 0.000 1.012 72 T CA -0.747 61.426 62.100 0.122 0.000 0.982 72 T CB 1.610 70.487 68.868 0.013 0.000 1.018 72 T HN 0.626 nan 8.240 nan 0.000 0.451 73 L N 2.585 123.416 121.223 -0.653 0.000 2.307 73 L HA 0.814 5.154 4.340 -0.000 0.000 0.282 73 L C -0.528 176.043 176.870 -0.498 0.000 1.051 73 L CA 0.271 54.571 54.840 -0.900 0.000 0.804 73 L CB 1.764 42.829 42.059 -1.657 0.000 1.197 73 L HN 0.945 nan 8.230 nan 0.000 0.431 74 T N 6.181 120.509 114.554 -0.377 0.000 2.879 74 T HA 0.561 4.911 4.350 -0.000 0.000 0.290 74 T C -0.452 174.038 174.700 -0.350 0.000 0.993 74 T CA -0.178 61.741 62.100 -0.301 0.000 0.975 74 T CB 0.960 69.703 68.868 -0.209 0.000 0.981 74 T HN 0.453 nan 8.240 nan 0.000 0.439 75 I N 2.963 123.284 120.570 -0.415 0.000 2.328 75 I HA 0.205 4.375 4.170 -0.000 0.000 0.287 75 I C 1.677 177.579 176.117 -0.359 0.000 1.012 75 I CA -0.590 60.382 61.300 -0.546 0.000 1.195 75 I CB 1.693 39.273 38.000 -0.699 0.000 1.350 75 I HN 0.777 nan 8.210 nan 0.000 0.464 76 S N 3.082 118.601 115.700 -0.302 0.000 2.382 76 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 76 S C 0.940 175.433 174.600 -0.180 0.000 1.027 76 S CA 0.602 58.683 58.200 -0.200 0.000 0.991 76 S CB 0.042 63.150 63.200 -0.154 0.000 0.823 76 S HN 0.599 nan 8.310 nan 0.000 0.469 77 S N 0.454 116.026 115.700 -0.214 0.000 2.511 77 S HA 0.472 4.942 4.470 -0.000 0.000 0.233 77 S C -0.928 173.548 174.600 -0.206 0.000 1.104 77 S CA -0.816 57.283 58.200 -0.168 0.000 1.129 77 S CB 0.427 63.557 63.200 -0.116 0.000 1.159 77 S HN 0.416 nan 8.310 nan 0.000 0.451 78 L N 4.563 125.655 121.223 -0.219 0.000 2.525 78 L HA 0.295 4.635 4.340 -0.000 0.000 0.278 78 L C 0.347 177.094 176.870 -0.204 0.000 1.218 78 L CA 1.377 56.046 54.840 -0.286 0.000 0.878 78 L CB 0.472 42.347 42.059 -0.307 0.000 1.127 78 L HN 0.695 nan 8.230 nan 0.000 0.492 79 Q N 2.306 121.976 119.800 -0.218 0.000 2.378 79 Q HA 0.199 4.539 4.340 -0.000 0.000 0.276 79 Q C 0.492 176.459 176.000 -0.055 0.000 1.083 79 Q CA -0.987 54.766 55.803 -0.083 0.000 0.856 79 Q CB 1.818 30.537 28.738 -0.032 0.000 1.383 79 Q HN 0.605 nan 8.270 nan 0.000 0.458 80 L N 1.589 122.886 121.223 0.123 0.000 2.083 80 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 80 L C 2.051 179.087 176.870 0.276 0.000 1.083 80 L CA 2.033 57.059 54.840 0.311 0.000 0.752 80 L CB -0.371 41.812 42.059 0.207 0.000 0.899 80 L HN 0.752 nan 8.230 nan 0.000 0.433 81 E N -1.999 118.286 120.200 0.143 0.000 2.418 81 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 81 E C 0.661 177.345 176.600 0.140 0.000 1.026 81 E CA 1.002 57.484 56.400 0.137 0.000 0.862 81 E CB -0.317 29.448 29.700 0.109 0.000 0.799 81 E HN 0.477 nan 8.360 nan 0.000 0.518 82 D N 0.510 120.943 120.400 0.055 0.000 2.355 82 D HA 0.026 4.666 4.640 -0.000 0.000 0.218 82 D C -0.384 175.951 176.300 0.058 0.000 1.004 82 D CA 0.251 54.308 54.000 0.095 0.000 0.880 82 D CB -0.246 40.503 40.800 -0.086 0.000 0.911 82 D HN 0.134 nan 8.370 nan 0.000 0.528 83 F N 1.234 121.297 119.950 0.187 0.000 2.466 83 F HA 0.431 4.958 4.527 -0.001 0.000 0.363 83 F C 0.910 176.782 175.800 0.120 0.000 1.109 83 F CA -0.297 57.801 58.000 0.164 0.000 1.161 83 F CB 0.317 39.379 39.000 0.104 0.000 1.117 83 F HN -0.164 nan 8.300 nan 0.000 0.539 84 A N 1.768 124.741 122.820 0.255 0.000 2.438 84 A HA 0.714 5.034 4.320 -0.000 0.000 0.301 84 A C -0.897 176.651 177.584 -0.060 0.000 1.101 84 A CA -0.905 51.140 52.037 0.014 0.000 0.621 84 A CB 0.617 19.501 19.000 -0.193 0.000 1.350 84 A HN 0.320 nan 8.150 nan 0.000 0.496 85 T N 0.893 115.337 114.554 -0.184 0.000 2.829 85 T HA 0.621 4.971 4.350 -0.000 0.000 0.282 85 T C -1.402 173.061 174.700 -0.394 0.000 0.990 85 T CA 0.392 62.378 62.100 -0.189 0.000 1.028 85 T CB 0.286 69.046 68.868 -0.180 0.000 0.951 85 T HN 0.343 nan 8.240 nan 0.000 0.460 86 Y N 1.593 121.868 120.300 -0.042 0.000 2.341 86 Y HA 0.509 5.059 4.550 0.000 0.000 0.338 86 Y C -0.592 175.344 175.900 0.061 0.000 0.965 86 Y CA -1.028 57.159 58.100 0.145 0.000 1.108 86 Y CB 1.146 39.761 38.460 0.258 0.000 1.180 86 Y HN 0.587 nan 8.280 nan 0.000 0.458 87 Y N 2.026 122.605 120.300 0.464 0.000 2.377 87 Y HA 0.533 5.083 4.550 0.000 0.000 0.339 87 Y C 0.390 176.440 175.900 0.250 0.000 1.011 87 Y CA -1.299 57.013 58.100 0.353 0.000 1.093 87 Y CB 1.249 39.911 38.460 0.337 0.000 1.201 87 Y HN 0.756 nan 8.280 nan 0.000 0.455 88 c N 1.982 120.582 118.600 -0.000 0.000 2.325 88 c HA 0.810 5.380 4.570 -0.000 0.000 0.370 88 c C -0.588 173.371 174.090 -0.218 0.000 1.217 88 c CA -0.509 55.457 56.329 -0.605 0.000 2.254 88 c CB 1.476 43.205 42.510 -1.302 0.000 2.282 88 c HN 0.879 nan 8.230 nan 0.000 0.564 89 Q N 1.578 121.152 119.800 -0.377 0.000 2.364 89 Q HA 0.181 4.521 4.340 -0.000 0.000 0.251 89 Q C -1.535 174.251 176.000 -0.356 0.000 0.927 89 Q CA -0.011 55.551 55.803 -0.401 0.000 0.924 89 Q CB 1.850 30.238 28.738 -0.585 0.000 1.419 89 Q HN 1.006 nan 8.270 nan 0.000 0.427 90 Q N 2.536 122.159 119.800 -0.295 0.000 2.297 90 Q HA 0.178 4.518 4.340 -0.000 0.000 0.267 90 Q C -0.538 175.390 176.000 -0.120 0.000 1.006 90 Q CA 0.704 56.404 55.803 -0.173 0.000 0.896 90 Q CB 0.838 29.523 28.738 -0.088 0.000 1.186 90 Q HN 0.685 nan 8.270 nan 0.000 0.392 91 S N 3.364 119.057 115.700 -0.011 0.000 2.664 91 S HA 0.038 4.508 4.470 -0.000 0.000 0.245 91 S C 0.823 175.426 174.600 0.005 0.000 1.019 91 S CA -0.473 57.738 58.200 0.018 0.000 0.996 91 S CB -0.206 63.043 63.200 0.081 0.000 0.878 91 S HN 0.699 nan 8.310 nan 0.000 0.493 92 Y N 2.318 122.543 120.300 -0.126 0.000 2.153 92 Y HA 0.223 4.774 4.550 0.001 0.000 0.289 92 Y C 1.388 177.118 175.900 -0.283 0.000 1.127 92 Y CA 1.438 59.325 58.100 -0.355 0.000 1.131 92 Y CB -0.506 37.856 38.460 -0.162 0.000 0.995 92 Y HN 0.453 nan 8.280 nan 0.000 0.505 93 S N -1.180 114.365 115.700 -0.258 0.000 2.694 93 S HA 0.360 4.830 4.470 -0.000 0.000 0.286 93 S C -0.423 174.085 174.600 -0.153 0.000 1.080 93 S CA -0.275 57.756 58.200 -0.283 0.000 0.953 93 S CB 0.575 63.703 63.200 -0.120 0.000 1.313 93 S HN 0.254 nan 8.310 nan 0.000 0.555 94 T N 4.091 118.580 114.554 -0.108 0.000 2.905 94 T HA 0.208 4.558 4.350 -0.000 0.000 0.299 94 T C -2.522 172.141 174.700 -0.063 0.000 1.024 94 T CA -0.229 61.827 62.100 -0.073 0.000 1.151 94 T CB -0.066 68.774 68.868 -0.047 0.000 0.987 94 T HN 0.380 nan 8.240 nan 0.000 0.535 95 P HA 0.198 nan 4.420 nan 0.000 0.265 95 P C -0.594 176.645 177.300 -0.101 0.000 1.193 95 P CA -0.215 62.807 63.100 -0.129 0.000 0.765 95 P CB 0.448 32.071 31.700 -0.128 0.000 0.823 96 S N 2.112 117.702 115.700 -0.184 0.000 2.548 96 S HA 0.693 5.163 4.470 -0.000 0.000 0.276 96 S C -1.077 173.409 174.600 -0.190 0.000 1.129 96 S CA -0.760 57.399 58.200 -0.067 0.000 0.931 96 S CB 0.653 63.850 63.200 -0.005 0.000 1.068 96 S HN 0.109 nan 8.310 nan 0.000 0.480 97 F N 1.270 121.202 119.950 -0.031 0.000 2.440 97 F HA 0.729 5.256 4.527 -0.000 0.000 0.328 97 F C 1.380 177.197 175.800 0.029 0.000 1.070 97 F CA -0.322 57.668 58.000 -0.017 0.000 1.011 97 F CB 1.401 40.362 39.000 -0.066 0.000 1.226 97 F HN 0.940 nan 8.300 nan 0.000 0.491 98 G N 0.470 109.418 108.800 0.246 0.000 2.572 98 G HA2 0.208 4.168 3.960 -0.000 0.000 0.261 98 G HA3 0.208 4.168 3.960 -0.000 0.000 0.261 98 G C 0.465 175.551 174.900 0.309 0.000 1.197 98 G CA -0.485 44.738 45.100 0.204 0.000 0.870 98 G HN 0.669 nan 8.290 nan 0.000 0.548 99 Q N 0.075 120.006 119.800 0.218 0.000 2.436 99 Q HA 0.218 4.558 4.340 -0.000 0.000 0.209 99 Q C 0.790 176.916 176.000 0.209 0.000 0.965 99 Q CA 1.077 57.007 55.803 0.212 0.000 0.910 99 Q CB -0.247 28.571 28.738 0.132 0.000 0.980 99 Q HN 1.809 nan 8.270 nan 0.000 0.491 100 G N -0.240 108.624 108.800 0.106 0.000 2.617 100 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.686 100 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.686 100 G C -1.072 173.788 174.900 -0.066 0.000 1.214 100 G CA -0.345 44.604 45.100 -0.252 0.000 0.796 100 G HN 0.151 nan 8.290 nan 0.000 0.654 101 T N 1.195 115.717 114.554 -0.052 0.000 2.965 101 T HA 0.502 4.852 4.350 -0.000 0.000 0.306 101 T C 0.025 174.792 174.700 0.112 0.000 0.991 101 T CA -0.581 61.570 62.100 0.084 0.000 1.001 101 T CB 1.515 70.491 68.868 0.179 0.000 0.984 101 T HN 0.743 nan 8.240 nan 0.000 0.446 102 K N 3.162 123.620 120.400 0.096 0.000 2.312 102 K HA 0.486 4.806 4.320 -0.000 0.000 0.287 102 K C -0.650 176.075 176.600 0.207 0.000 1.062 102 K CA -0.377 55.990 56.287 0.132 0.000 0.934 102 K CB 0.454 33.015 32.500 0.102 0.000 1.027 102 K HN 0.319 nan 8.250 nan 0.000 0.478 103 V N 5.127 125.219 119.914 0.297 0.000 2.383 103 V HA 0.243 4.363 4.120 -0.000 0.000 0.275 103 V C -0.002 176.375 176.094 0.472 0.000 1.036 103 V CA -0.527 61.987 62.300 0.357 0.000 0.889 103 V CB 1.031 33.069 31.823 0.359 0.000 0.985 103 V HN 0.821 nan 8.190 nan 0.000 0.459 104 E N 4.490 124.934 120.200 0.407 0.000 2.244 104 E HA 0.494 4.844 4.350 -0.000 0.000 0.266 104 E C -0.951 175.680 176.600 0.052 0.000 0.914 104 E CA -0.903 55.650 56.400 0.255 0.000 0.794 104 E CB 1.965 31.814 29.700 0.247 0.000 1.210 104 E HN 0.596 nan 8.360 nan 0.000 0.414 105 I N 3.496 123.804 120.570 -0.437 0.000 2.452 105 I HA 0.092 4.261 4.170 -0.000 0.000 0.287 105 I C 0.680 176.664 176.117 -0.222 0.000 1.079 105 I CA 0.011 60.881 61.300 -0.717 0.000 1.387 105 I CB 0.387 37.879 38.000 -0.845 0.000 1.404 105 I HN 0.274 nan 8.210 nan 0.000 0.522 106 K N 8.140 128.488 120.400 -0.087 0.000 2.298 106 K HA 0.460 4.780 4.320 -0.000 0.000 0.280 106 K C -0.221 176.220 176.600 -0.265 0.000 1.032 106 K CA -0.363 55.900 56.287 -0.040 0.000 0.958 106 K CB 0.793 33.343 32.500 0.084 0.000 0.978 106 K HN 0.776 nan 8.250 nan 0.000 0.472 107 R N 0.513 120.703 120.500 -0.516 0.000 2.870 107 R HA 0.386 4.726 4.340 -0.000 0.000 0.262 107 R C -1.045 175.091 176.300 -0.273 0.000 1.112 107 R CA -1.043 54.797 56.100 -0.435 0.000 0.976 107 R CB 0.198 30.168 30.300 -0.550 0.000 1.261 107 R HN 0.483 nan 8.270 nan 0.000 0.453 108 T N 0.138 114.612 114.554 -0.134 0.000 2.860 108 T HA 0.256 4.606 4.350 -0.000 0.000 0.299 108 T C 0.488 175.276 174.700 0.148 0.000 1.045 108 T CA -0.800 61.313 62.100 0.021 0.000 1.071 108 T CB 0.912 69.791 68.868 0.018 0.000 0.985 108 T HN 0.297 nan 8.240 nan 0.000 0.537 109 V N 1.469 121.509 119.914 0.210 0.000 2.599 109 V HA 0.414 4.534 4.120 -0.000 0.000 0.300 109 V C 0.560 176.796 176.094 0.237 0.000 1.034 109 V CA -0.117 62.353 62.300 0.284 0.000 1.115 109 V CB 0.068 32.007 31.823 0.193 0.000 0.934 109 V HN 1.135 nan 8.190 nan 0.000 0.485 110 A N 4.950 127.960 122.820 0.316 0.000 2.457 110 A HA 0.797 5.117 4.320 -0.000 0.000 0.283 110 A C 0.095 177.811 177.584 0.220 0.000 1.166 110 A CA -0.159 52.011 52.037 0.221 0.000 0.740 110 A CB 0.932 20.040 19.000 0.180 0.000 1.181 110 A HN 1.289 nan 8.150 nan 0.000 0.446 111 A N 4.154 127.059 122.820 0.143 0.000 2.483 111 A HA 0.618 4.938 4.320 -0.000 0.000 0.238 111 A C -2.215 175.334 177.584 -0.059 0.000 1.070 111 A CA -0.815 51.243 52.037 0.034 0.000 0.770 111 A CB -0.431 18.596 19.000 0.045 0.000 1.008 111 A HN 0.566 nan 8.150 nan 0.000 0.497 112 P HA 0.243 nan 4.420 nan 0.000 0.278 112 P C -0.661 176.543 177.300 -0.160 0.000 1.238 112 P CA -0.294 62.717 63.100 -0.149 0.000 0.794 112 P CB 0.888 32.338 31.700 -0.417 0.000 0.955 113 S N 0.868 116.483 115.700 -0.142 0.000 2.465 113 S HA 0.309 4.779 4.470 -0.000 0.000 0.279 113 S C 0.164 174.370 174.600 -0.657 0.000 1.201 113 S CA -0.578 57.404 58.200 -0.363 0.000 1.053 113 S CB 0.187 63.247 63.200 -0.233 0.000 0.953 113 S HN 0.179 nan 8.310 nan 0.000 0.488 114 V N 4.858 124.346 119.914 -0.710 0.000 2.427 114 V HA 0.565 4.685 4.120 -0.000 0.000 0.286 114 V C -0.756 174.855 176.094 -0.806 0.000 1.034 114 V CA -0.520 61.423 62.300 -0.595 0.000 0.893 114 V CB 0.419 32.040 31.823 -0.337 0.000 0.982 114 V HN 0.726 nan 8.190 nan 0.000 0.452 115 F N 4.303 124.209 119.950 -0.073 0.000 2.576 115 F HA 0.681 5.209 4.527 0.000 0.000 0.313 115 F C -0.218 175.447 175.800 -0.224 0.000 1.078 115 F CA -0.782 57.105 58.000 -0.189 0.000 0.921 115 F CB 1.866 40.721 39.000 -0.240 0.000 1.232 115 F HN 0.283 nan 8.300 nan 0.000 0.459 116 I N 2.192 122.679 120.570 -0.139 0.000 2.569 116 I HA 0.569 4.739 4.170 -0.000 0.000 0.296 116 I C -1.712 174.224 176.117 -0.303 0.000 1.028 116 I CA -0.734 60.551 61.300 -0.024 0.000 1.082 116 I CB 1.530 39.648 38.000 0.197 0.000 1.264 116 I HN 0.446 nan 8.210 nan 0.000 0.429 117 F N 7.304 127.344 119.950 0.151 0.000 2.499 117 F HA 0.507 5.034 4.527 -0.000 0.000 0.333 117 F C -2.238 173.473 175.800 -0.148 0.000 1.138 117 F CA -2.139 55.853 58.000 -0.014 0.000 0.945 117 F CB 1.186 40.195 39.000 0.015 0.000 1.181 117 F HN 0.233 nan 8.300 nan 0.000 0.435 118 P HA 0.136 nan 4.420 nan 0.000 0.271 118 P C -2.513 174.671 177.300 -0.193 0.000 1.233 118 P CA -1.066 61.715 63.100 -0.531 0.000 0.789 118 P CB -0.147 31.067 31.700 -0.810 0.000 0.951 119 P HA 0.044 nan 4.420 nan 0.000 0.271 119 P C -0.193 177.016 177.300 -0.152 0.000 1.216 119 P CA -0.012 62.955 63.100 -0.221 0.000 0.776 119 P CB 0.174 31.623 31.700 -0.419 0.000 0.881 120 S N 1.347 116.978 115.700 -0.115 0.000 2.576 120 S HA 0.046 4.516 4.470 -0.000 0.000 0.272 120 S C 0.783 175.342 174.600 -0.068 0.000 1.352 120 S CA -0.246 57.907 58.200 -0.078 0.000 1.021 120 S CB 0.256 63.414 63.200 -0.070 0.000 0.887 120 S HN 0.373 nan 8.310 nan 0.000 0.542 121 D N 0.534 120.911 120.400 -0.039 0.000 2.224 121 D HA -0.081 4.559 4.640 -0.000 0.000 0.205 121 D C 1.679 177.964 176.300 -0.026 0.000 0.965 121 D CA 1.023 55.011 54.000 -0.020 0.000 0.852 121 D CB -0.294 40.503 40.800 -0.004 0.000 0.947 121 D HN 0.848 nan 8.370 nan 0.000 0.494 122 E N 0.656 120.836 120.200 -0.034 0.000 2.077 122 E HA -0.216 4.133 4.350 -0.000 0.000 0.193 122 E C 1.956 178.530 176.600 -0.043 0.000 0.989 122 E CA 0.871 57.251 56.400 -0.034 0.000 0.800 122 E CB 0.148 29.826 29.700 -0.037 0.000 0.746 122 E HN 0.263 nan 8.360 nan 0.000 0.452 123 Q N 0.199 119.963 119.800 -0.061 0.000 2.049 123 Q HA -0.118 4.222 4.340 -0.000 0.000 0.198 123 Q C 2.499 178.455 176.000 -0.074 0.000 0.971 123 Q CA 0.803 56.561 55.803 -0.075 0.000 0.833 123 Q CB -0.008 28.667 28.738 -0.104 0.000 0.896 123 Q HN 0.325 nan 8.270 nan 0.000 0.434 124 L N 1.206 122.381 121.223 -0.080 0.000 2.081 124 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 124 L C 2.667 179.527 176.870 -0.017 0.000 1.080 124 L CA 1.825 56.632 54.840 -0.055 0.000 0.754 124 L CB -0.546 41.501 42.059 -0.020 0.000 0.893 124 L HN 0.273 nan 8.230 nan 0.000 0.433 125 K N 0.409 120.800 120.400 -0.015 0.000 2.113 125 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 125 K C 2.098 178.692 176.600 -0.010 0.000 1.047 125 K CA 1.883 58.166 56.287 -0.006 0.000 0.928 125 K CB -0.146 32.349 32.500 -0.008 0.000 0.716 125 K HN 0.383 nan 8.250 nan 0.000 0.446 126 S N -1.238 114.450 115.700 -0.021 0.000 2.561 126 S HA 0.131 4.601 4.470 -0.000 0.000 0.225 126 S C 1.309 175.898 174.600 -0.017 0.000 0.977 126 S CA 0.451 58.639 58.200 -0.020 0.000 0.926 126 S CB 0.143 63.326 63.200 -0.028 0.000 0.769 126 S HN 0.648 nan 8.310 nan 0.000 0.533 127 G N -0.355 108.436 108.800 -0.016 0.000 2.163 127 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.213 127 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.213 127 G C 0.066 174.957 174.900 -0.016 0.000 0.991 127 G CA 0.112 45.209 45.100 -0.006 0.000 0.653 127 G HN 0.876 nan 8.290 nan 0.000 0.518 128 T N -0.525 114.003 114.554 -0.044 0.000 2.907 128 T HA 0.812 5.162 4.350 -0.000 0.000 0.292 128 T C -0.638 173.978 174.700 -0.140 0.000 1.043 128 T CA 0.668 62.726 62.100 -0.069 0.000 1.003 128 T CB 1.586 70.417 68.868 -0.063 0.000 1.084 128 T HN 1.670 nan 8.240 nan 0.000 0.483 129 A N 2.609 125.311 122.820 -0.196 0.000 2.357 129 A HA 0.691 5.011 4.320 -0.000 0.000 0.295 129 A C -0.445 176.946 177.584 -0.320 0.000 1.121 129 A CA -0.588 51.215 52.037 -0.391 0.000 0.742 129 A CB 1.225 19.780 19.000 -0.742 0.000 1.181 129 A HN 0.671 nan 8.150 nan 0.000 0.454 130 S N 1.286 116.818 115.700 -0.280 0.000 2.456 130 S HA 0.524 4.994 4.470 -0.000 0.000 0.316 130 S C -0.268 174.214 174.600 -0.196 0.000 1.089 130 S CA -0.457 57.616 58.200 -0.212 0.000 1.101 130 S CB 1.305 64.421 63.200 -0.140 0.000 0.995 130 S HN 0.596 nan 8.310 nan 0.000 0.468 131 V N 4.229 124.019 119.914 -0.206 0.000 2.370 131 V HA 0.426 4.546 4.120 -0.000 0.000 0.279 131 V C -0.077 176.046 176.094 0.050 0.000 1.029 131 V CA -0.667 61.591 62.300 -0.070 0.000 0.870 131 V CB 1.347 33.121 31.823 -0.081 0.000 0.984 131 V HN 0.632 nan 8.190 nan 0.000 0.451 132 V N 4.203 124.299 119.914 0.304 0.000 2.435 132 V HA 0.395 4.515 4.120 -0.000 0.000 0.290 132 V C -0.023 176.488 176.094 0.696 0.000 1.030 132 V CA -0.422 62.149 62.300 0.451 0.000 0.881 132 V CB 1.704 33.694 31.823 0.278 0.000 0.983 132 V HN 1.023 nan 8.190 nan 0.000 0.445 133 c N 6.935 125.939 118.600 0.672 0.000 2.379 133 c HA 0.801 5.371 4.570 -0.000 0.000 0.323 133 c C -0.687 173.584 174.090 0.302 0.000 1.262 133 c CA -0.610 55.938 56.329 0.366 0.000 1.581 133 c CB 0.571 43.023 42.510 -0.097 0.000 2.221 133 c HN 0.822 nan 8.230 nan 0.000 0.497 134 L N 6.969 128.377 121.223 0.309 0.000 2.343 134 L HA 0.718 5.058 4.340 -0.000 0.000 0.278 134 L C -1.272 175.731 176.870 0.222 0.000 0.996 134 L CA -0.178 54.873 54.840 0.351 0.000 0.831 134 L CB 1.265 43.676 42.059 0.587 0.000 1.232 134 L HN 0.583 nan 8.230 nan 0.000 0.413 135 L N 5.160 126.480 121.223 0.162 0.000 2.265 135 L HA 0.512 4.852 4.340 -0.000 0.000 0.289 135 L C -0.185 176.874 176.870 0.314 0.000 1.033 135 L CA -0.001 54.887 54.840 0.080 0.000 0.814 135 L CB 0.979 42.963 42.059 -0.125 0.000 1.203 135 L HN 0.583 nan 8.230 nan 0.000 0.423 136 N N 2.328 121.191 118.700 0.272 0.000 2.372 136 N HA 0.350 5.090 4.740 -0.000 0.000 0.291 136 N C -0.715 174.961 175.510 0.277 0.000 1.024 136 N CA -0.519 52.722 53.050 0.318 0.000 0.873 136 N CB 0.678 39.414 38.487 0.415 0.000 1.206 136 N HN 0.492 nan 8.380 nan 0.000 0.486 137 N N 1.241 120.051 118.700 0.183 0.000 2.608 137 N HA -0.226 4.514 4.740 -0.000 0.000 0.273 137 N C -1.454 174.132 175.510 0.125 0.000 1.133 137 N CA 0.829 53.922 53.050 0.071 0.000 0.726 137 N CB -1.290 37.239 38.487 0.070 0.000 0.890 137 N HN 0.441 nan 8.380 nan 0.000 0.548 138 F N -1.270 118.718 119.950 0.064 0.000 2.631 138 F HA 0.864 5.391 4.527 -0.001 0.000 0.328 138 F C -0.535 175.426 175.800 0.268 0.000 1.067 138 F CA -1.405 56.610 58.000 0.025 0.000 0.969 138 F CB 1.387 40.218 39.000 -0.283 0.000 1.332 138 F HN 0.039 nan 8.300 nan 0.000 0.490 139 Y N 1.687 122.223 120.300 0.393 0.000 2.474 139 Y HA 0.470 5.020 4.550 -0.000 0.000 0.326 139 Y C -2.950 173.248 175.900 0.496 0.000 1.160 139 Y CA -2.104 56.240 58.100 0.407 0.000 1.056 139 Y CB 2.394 40.967 38.460 0.189 0.000 1.330 139 Y HN 0.534 nan 8.280 nan 0.000 0.447 140 P HA 0.149 nan 4.420 nan 0.000 0.275 140 P C 0.102 177.356 177.300 -0.077 0.000 1.266 140 P CA -0.064 62.582 63.100 -0.757 0.000 0.793 140 P CB 1.033 32.416 31.700 -0.528 0.000 1.074 141 R N -0.008 120.293 120.500 -0.330 0.000 2.159 141 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 141 R C 0.121 176.436 176.300 0.025 0.000 1.131 141 R CA 1.190 57.049 56.100 -0.402 0.000 0.982 141 R CB -0.375 29.375 30.300 -0.917 0.000 0.868 141 R HN 0.448 nan 8.270 nan 0.000 0.453 142 E N 0.510 120.690 120.200 -0.033 0.000 2.292 142 E HA 0.259 4.609 4.350 -0.000 0.000 0.265 142 E C -1.012 175.609 176.600 0.036 0.000 1.093 142 E CA 0.437 56.819 56.400 -0.029 0.000 0.922 142 E CB 1.448 31.092 29.700 -0.094 0.000 1.001 142 E HN 0.397 nan 8.360 nan 0.000 0.444 143 A N 3.666 126.497 122.820 0.017 0.000 2.549 143 A HA 0.619 4.939 4.320 -0.000 0.000 0.297 143 A C -1.102 176.437 177.584 -0.076 0.000 1.061 143 A CA -0.919 51.088 52.037 -0.050 0.000 0.690 143 A CB 1.444 20.282 19.000 -0.270 0.000 1.287 143 A HN 0.431 nan 8.150 nan 0.000 0.402 144 K N 1.336 121.680 120.400 -0.093 0.000 2.323 144 K HA 0.657 4.976 4.320 -0.000 0.000 0.259 144 K C -1.702 174.826 176.600 -0.120 0.000 0.947 144 K CA -0.403 55.835 56.287 -0.082 0.000 0.819 144 K CB 1.633 34.095 32.500 -0.065 0.000 1.109 144 K HN 0.429 nan 8.250 nan 0.000 0.429 145 V N 5.355 125.199 119.914 -0.116 0.000 2.305 145 V HA 0.232 4.352 4.120 -0.000 0.000 0.275 145 V C -0.704 175.277 176.094 -0.189 0.000 1.020 145 V CA -0.764 61.422 62.300 -0.190 0.000 0.811 145 V CB 1.034 32.743 31.823 -0.190 0.000 1.031 145 V HN 0.811 nan 8.190 nan 0.000 0.439 146 Q N 2.782 122.464 119.800 -0.195 0.000 2.241 146 Q HA 0.454 4.794 4.340 -0.000 0.000 0.254 146 Q C -1.178 174.712 176.000 -0.183 0.000 0.917 146 Q CA -0.417 55.320 55.803 -0.109 0.000 0.919 146 Q CB 2.295 31.003 28.738 -0.050 0.000 1.237 146 Q HN 0.677 nan 8.270 nan 0.000 0.434 147 W N 1.602 122.909 121.300 0.012 0.000 2.448 147 W HA 0.456 5.116 4.660 0.000 0.000 0.339 147 W C -0.127 176.387 176.519 -0.008 0.000 1.124 147 W CA -0.452 56.906 57.345 0.021 0.000 1.262 147 W CB 1.204 30.692 29.460 0.047 0.000 1.251 147 W HN 0.247 nan 8.180 nan 0.000 0.597 148 K N 1.724 122.284 120.400 0.266 0.000 2.588 148 K HA 0.464 4.784 4.320 -0.000 0.000 0.250 148 K C -1.702 174.902 176.600 0.006 0.000 0.972 148 K CA -0.823 55.516 56.287 0.087 0.000 0.821 148 K CB 2.273 34.788 32.500 0.025 0.000 1.249 148 K HN 0.151 nan 8.250 nan 0.000 0.442 149 V N 2.613 122.461 119.914 -0.110 0.000 2.409 149 V HA 0.174 4.294 4.120 -0.000 0.000 0.291 149 V C -0.143 175.809 176.094 -0.238 0.000 1.020 149 V CA -0.682 61.419 62.300 -0.333 0.000 0.848 149 V CB 1.390 32.927 31.823 -0.478 0.000 0.990 149 V HN 0.864 nan 8.190 nan 0.000 0.430 150 D N 3.882 124.141 120.400 -0.234 0.000 2.708 150 D HA -0.227 4.413 4.640 -0.000 0.000 0.236 150 D C 0.993 177.252 176.300 -0.068 0.000 1.146 150 D CA 1.387 55.324 54.000 -0.105 0.000 0.662 150 D CB -1.000 39.805 40.800 0.008 0.000 1.059 150 D HN 0.972 nan 8.370 nan 0.000 0.428 151 N N -2.160 116.494 118.700 -0.077 0.000 2.900 151 N HA -0.268 4.472 4.740 -0.000 0.000 0.240 151 N C -0.194 175.297 175.510 -0.033 0.000 0.953 151 N CA 1.456 54.478 53.050 -0.047 0.000 0.950 151 N CB -0.741 37.723 38.487 -0.037 0.000 1.102 151 N HN 0.597 nan 8.380 nan 0.000 0.593 152 A N 0.419 123.216 122.820 -0.038 0.000 2.310 152 A HA 0.506 4.826 4.320 -0.000 0.000 0.300 152 A C 0.242 177.817 177.584 -0.016 0.000 1.269 152 A CA -0.400 51.622 52.037 -0.025 0.000 0.909 152 A CB 0.326 19.310 19.000 -0.026 0.000 1.144 152 A HN 0.404 nan 8.150 nan 0.000 0.540 153 L N 2.692 123.916 121.223 0.001 0.000 2.540 153 L HA 0.075 4.415 4.340 -0.000 0.000 0.276 153 L C 0.213 177.100 176.870 0.030 0.000 1.212 153 L CA 0.950 55.803 54.840 0.023 0.000 0.893 153 L CB 0.223 42.293 42.059 0.018 0.000 1.138 153 L HN 0.680 nan 8.230 nan 0.000 0.491 154 Q N 3.256 123.095 119.800 0.066 0.000 2.230 154 Q HA 0.474 4.814 4.340 -0.000 0.000 0.248 154 Q C -0.712 175.329 176.000 0.068 0.000 0.915 154 Q CA -0.293 55.548 55.803 0.062 0.000 0.900 154 Q CB 1.724 30.524 28.738 0.103 0.000 1.229 154 Q HN 0.707 nan 8.270 nan 0.000 0.439 155 S N -0.923 114.803 115.700 0.043 0.000 2.575 155 S HA 0.556 5.026 4.470 -0.000 0.000 0.278 155 S C 0.316 174.934 174.600 0.031 0.000 1.139 155 S CA 0.404 58.630 58.200 0.043 0.000 0.954 155 S CB 0.920 64.139 63.200 0.031 0.000 1.054 155 S HN 0.859 nan 8.310 nan 0.000 0.483 156 G N 3.917 112.739 108.800 0.037 0.000 2.179 156 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 156 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 156 G C 0.270 175.178 174.900 0.014 0.000 0.977 156 G CA 0.656 45.771 45.100 0.025 0.000 0.641 156 G HN 1.073 nan 8.290 nan 0.000 0.533 157 N N 0.124 118.827 118.700 0.005 0.000 2.234 157 N HA 0.327 5.067 4.740 -0.000 0.000 0.227 157 N C 0.337 175.809 175.510 -0.062 0.000 1.151 157 N CA 0.718 53.751 53.050 -0.029 0.000 0.865 157 N CB 0.264 38.724 38.487 -0.046 0.000 1.066 157 N HN 0.945 nan 8.380 nan 0.000 0.515 158 S N -0.826 114.870 115.700 -0.007 0.000 2.570 158 S HA 0.593 5.063 4.470 -0.000 0.000 0.286 158 S C -0.953 173.696 174.600 0.082 0.000 1.099 158 S CA -0.765 57.445 58.200 0.017 0.000 0.913 158 S CB 2.355 65.633 63.200 0.130 0.000 1.085 158 S HN 0.134 nan 8.310 nan 0.000 0.480 159 Q N 0.809 120.668 119.800 0.098 0.000 2.323 159 Q HA 0.435 4.775 4.340 -0.000 0.000 0.271 159 Q C -1.107 174.973 176.000 0.134 0.000 1.048 159 Q CA -0.568 55.293 55.803 0.097 0.000 0.792 159 Q CB 2.692 31.465 28.738 0.059 0.000 1.280 159 Q HN 0.746 nan 8.270 nan 0.000 0.441 160 E N 0.679 120.953 120.200 0.123 0.000 2.250 160 E HA 0.606 4.956 4.350 -0.000 0.000 0.265 160 E C -0.872 175.790 176.600 0.102 0.000 1.033 160 E CA -0.574 55.903 56.400 0.127 0.000 0.888 160 E CB 1.940 31.706 29.700 0.111 0.000 1.151 160 E HN 0.303 nan 8.360 nan 0.000 0.412 161 S N 0.643 116.409 115.700 0.110 0.000 2.592 161 S HA 0.347 4.817 4.470 -0.000 0.000 0.275 161 S C -1.486 173.184 174.600 0.117 0.000 1.169 161 S CA -0.683 57.575 58.200 0.097 0.000 0.958 161 S CB 1.024 64.275 63.200 0.085 0.000 1.095 161 S HN 0.228 nan 8.310 nan 0.000 0.471 162 V N 4.013 123.992 119.914 0.109 0.000 2.581 162 V HA 0.643 4.762 4.120 -0.000 0.000 0.303 162 V C 0.916 177.086 176.094 0.125 0.000 1.041 162 V CA -0.659 61.720 62.300 0.131 0.000 0.907 162 V CB 1.764 33.648 31.823 0.103 0.000 0.994 162 V HN 0.993 nan 8.190 nan 0.000 0.442 163 T N 0.740 115.377 114.554 0.139 0.000 2.816 163 T HA 0.400 4.750 4.350 -0.000 0.000 0.282 163 T C 0.015 174.813 174.700 0.164 0.000 0.993 163 T CA -0.672 61.495 62.100 0.112 0.000 0.994 163 T CB 0.939 69.847 68.868 0.067 0.000 1.025 163 T HN 0.593 nan 8.240 nan 0.000 0.529 164 E N 0.742 120.998 120.200 0.095 0.000 2.369 164 E HA 0.127 4.477 4.350 -0.000 0.000 0.255 164 E C 0.292 176.840 176.600 -0.086 0.000 1.172 164 E CA -0.317 56.131 56.400 0.081 0.000 0.932 164 E CB 0.411 30.137 29.700 0.043 0.000 1.040 164 E HN 0.638 nan 8.360 nan 0.000 0.454 165 Q N 1.308 120.963 119.800 -0.242 0.000 2.286 165 Q HA -0.097 4.243 4.340 -0.000 0.000 0.290 165 Q C 0.745 176.573 176.000 -0.287 0.000 1.049 165 Q CA 0.190 55.686 55.803 -0.511 0.000 0.923 165 Q CB 0.482 28.944 28.738 -0.460 0.000 1.183 165 Q HN 0.439 nan 8.270 nan 0.000 0.383 166 D N 0.963 121.190 120.400 -0.288 0.000 2.271 166 D HA -0.178 4.462 4.640 -0.000 0.000 0.207 166 D C 1.064 177.285 176.300 -0.132 0.000 0.983 166 D CA 1.231 55.129 54.000 -0.169 0.000 0.878 166 D CB 0.341 41.051 40.800 -0.150 0.000 0.920 166 D HN 0.703 nan 8.370 nan 0.000 0.479 167 S N -1.087 114.518 115.700 -0.159 0.000 1.799 167 S HA -0.361 4.109 4.470 -0.000 0.000 0.230 167 S C 1.236 175.778 174.600 -0.095 0.000 0.932 167 S CA 2.317 60.446 58.200 -0.118 0.000 1.516 167 S CB -1.344 61.812 63.200 -0.073 0.000 1.962 167 S HN 0.539 nan 8.310 nan 0.000 0.542 168 K N 1.318 121.669 120.400 -0.082 0.000 1.968 168 K HA -0.163 4.157 4.320 -0.000 0.000 0.222 168 K C 1.266 177.811 176.600 -0.091 0.000 1.043 168 K CA 2.083 58.327 56.287 -0.070 0.000 0.991 168 K CB -0.378 32.089 32.500 -0.055 0.000 0.744 168 K HN 0.719 nan 8.250 nan 0.000 0.445 169 D N -0.679 119.659 120.400 -0.103 0.000 2.388 169 D HA 0.042 4.682 4.640 -0.000 0.000 0.221 169 D C -0.393 175.800 176.300 -0.178 0.000 1.133 169 D CA 0.173 54.103 54.000 -0.117 0.000 0.831 169 D CB 0.481 41.232 40.800 -0.082 0.000 0.962 169 D HN 0.278 nan 8.370 nan 0.000 0.502 170 S N -0.429 115.138 115.700 -0.222 0.000 3.402 170 S HA -0.197 4.273 4.470 -0.000 0.000 0.329 170 S C 0.685 175.060 174.600 -0.376 0.000 1.194 170 S CA 1.270 59.279 58.200 -0.319 0.000 0.951 170 S CB -2.277 60.715 63.200 -0.345 0.000 0.975 170 S HN 0.854 nan 8.310 nan 0.000 0.574 171 T N -1.524 112.840 114.554 -0.316 0.000 2.897 171 T HA 0.738 5.088 4.350 -0.000 0.000 0.278 171 T C -0.247 174.132 174.700 -0.535 0.000 0.981 171 T CA -0.661 61.268 62.100 -0.285 0.000 0.973 171 T CB 0.959 69.747 68.868 -0.132 0.000 1.092 171 T HN 0.150 nan 8.240 nan 0.000 0.543 172 Y N -0.590 119.469 120.300 -0.402 0.000 2.528 172 Y HA 0.651 5.201 4.550 0.000 0.000 0.335 172 Y C 0.568 176.084 175.900 -0.640 0.000 1.093 172 Y CA -0.837 56.931 58.100 -0.555 0.000 1.134 172 Y CB 2.388 40.386 38.460 -0.770 0.000 1.253 172 Y HN 0.748 nan 8.280 nan 0.000 0.478 173 S N 1.884 117.525 115.700 -0.098 0.000 2.568 173 S HA 0.698 5.168 4.470 -0.000 0.000 0.293 173 S C -1.669 173.094 174.600 0.271 0.000 1.089 173 S CA -0.824 57.451 58.200 0.125 0.000 0.945 173 S CB 1.807 65.085 63.200 0.131 0.000 1.077 173 S HN 0.579 nan 8.310 nan 0.000 0.485 174 L N 1.796 123.268 121.223 0.414 0.000 2.436 174 L HA 0.738 5.078 4.340 -0.000 0.000 0.268 174 L C -0.911 176.100 176.870 0.234 0.000 0.974 174 L CA -0.183 54.848 54.840 0.318 0.000 0.826 174 L CB 1.972 44.247 42.059 0.360 0.000 1.291 174 L HN 0.673 nan 8.230 nan 0.000 0.406 175 S N 3.030 118.846 115.700 0.193 0.000 2.566 175 S HA 0.490 4.960 4.470 -0.000 0.000 0.324 175 S C -0.750 173.969 174.600 0.199 0.000 1.081 175 S CA -0.339 57.977 58.200 0.194 0.000 1.105 175 S CB 1.319 64.613 63.200 0.155 0.000 0.981 175 S HN 0.666 nan 8.310 nan 0.000 0.464 176 S N 3.495 119.348 115.700 0.255 0.000 2.462 176 S HA 0.666 5.136 4.470 -0.000 0.000 0.294 176 S C -0.628 174.252 174.600 0.467 0.000 1.144 176 S CA -0.361 58.052 58.200 0.355 0.000 1.088 176 S CB 0.849 64.285 63.200 0.395 0.000 1.009 176 S HN 0.772 nan 8.310 nan 0.000 0.484 177 T N 5.000 119.737 114.554 0.305 0.000 2.809 177 T HA 0.388 4.738 4.350 -0.000 0.000 0.284 177 T C -0.798 173.841 174.700 -0.102 0.000 0.992 177 T CA -0.425 61.750 62.100 0.126 0.000 0.957 177 T CB 1.009 69.907 68.868 0.050 0.000 0.942 177 T HN 0.493 nan 8.240 nan 0.000 0.439 178 L N 4.101 125.017 121.223 -0.511 0.000 2.265 178 L HA 0.525 4.865 4.340 -0.000 0.000 0.288 178 L C -0.134 176.512 176.870 -0.374 0.000 1.058 178 L CA 0.300 54.715 54.840 -0.709 0.000 0.809 178 L CB 0.751 41.943 42.059 -1.444 0.000 1.179 178 L HN 0.574 nan 8.230 nan 0.000 0.429 179 T N 6.567 120.985 114.554 -0.227 0.000 2.771 179 T HA 0.666 5.016 4.350 -0.000 0.000 0.281 179 T C -0.277 174.360 174.700 -0.106 0.000 0.982 179 T CA -0.326 61.684 62.100 -0.150 0.000 0.978 179 T CB 0.819 69.628 68.868 -0.099 0.000 0.930 179 T HN 0.446 nan 8.240 nan 0.000 0.447 180 L N 1.473 122.646 121.223 -0.084 0.000 2.303 180 L HA 0.656 4.996 4.340 -0.000 0.000 0.256 180 L C 0.683 177.546 176.870 -0.012 0.000 1.034 180 L CA -1.301 53.531 54.840 -0.014 0.000 0.832 180 L CB 1.929 44.032 42.059 0.073 0.000 1.403 180 L HN 0.667 nan 8.230 nan 0.000 0.419 181 S N -1.042 114.677 115.700 0.032 0.000 2.641 181 S HA 0.181 4.651 4.470 -0.000 0.000 0.261 181 S C 0.682 175.332 174.600 0.083 0.000 1.257 181 S CA -0.511 57.711 58.200 0.036 0.000 0.983 181 S CB 0.942 64.170 63.200 0.046 0.000 0.990 181 S HN 0.675 nan 8.310 nan 0.000 0.572 182 K N -0.067 120.379 120.400 0.077 0.000 2.362 182 K HA -0.039 4.281 4.320 -0.000 0.000 0.200 182 K C 1.938 178.647 176.600 0.182 0.000 1.046 182 K CA 0.847 57.219 56.287 0.142 0.000 0.952 182 K CB -0.651 31.903 32.500 0.090 0.000 0.753 182 K HN 0.675 nan 8.250 nan 0.000 0.466 183 A N 1.510 124.411 122.820 0.134 0.000 1.822 183 A HA -0.182 4.138 4.320 -0.000 0.000 0.214 183 A C 1.743 179.428 177.584 0.168 0.000 1.245 183 A CA 1.748 53.858 52.037 0.122 0.000 0.608 183 A CB -1.007 18.044 19.000 0.085 0.000 0.896 183 A HN 0.272 nan 8.150 nan 0.000 0.457 184 D N -2.214 118.296 120.400 0.185 0.000 2.271 184 D HA -0.172 4.468 4.640 -0.000 0.000 0.207 184 D C 1.529 178.052 176.300 0.372 0.000 0.983 184 D CA 1.242 55.411 54.000 0.280 0.000 0.878 184 D CB -0.217 40.693 40.800 0.183 0.000 0.920 184 D HN 0.511 nan 8.370 nan 0.000 0.479 185 Y N 1.308 121.726 120.300 0.197 0.000 2.109 185 Y HA -0.076 4.474 4.550 -0.000 0.000 0.285 185 Y C 1.997 178.048 175.900 0.252 0.000 1.131 185 Y CA 1.712 59.951 58.100 0.231 0.000 1.121 185 Y CB -0.229 38.283 38.460 0.086 0.000 0.987 185 Y HN -0.025 nan 8.280 nan 0.000 0.495 186 E N -0.238 120.016 120.200 0.090 0.000 2.338 186 E HA -0.171 4.179 4.350 -0.000 0.000 0.197 186 E C 1.802 178.388 176.600 -0.023 0.000 1.007 186 E CA 0.981 57.373 56.400 -0.014 0.000 0.849 186 E CB -0.023 29.720 29.700 0.072 0.000 0.774 186 E HN 0.495 nan 8.360 nan 0.000 0.506 187 K N -0.507 119.904 120.400 0.019 0.000 2.323 187 K HA 0.070 4.390 4.320 -0.000 0.000 0.197 187 K C 0.727 177.202 176.600 -0.209 0.000 1.043 187 K CA 0.313 56.554 56.287 -0.077 0.000 0.997 187 K CB 0.345 32.799 32.500 -0.078 0.000 0.807 187 K HN 0.122 nan 8.250 nan 0.000 0.497 188 H N -0.635 118.396 119.070 -0.065 0.000 2.559 188 H HA 0.173 4.729 4.556 0.000 0.000 0.343 188 H C 0.542 175.767 175.328 -0.171 0.000 1.209 188 H CA -0.165 55.792 56.048 -0.151 0.000 1.287 188 H CB 2.214 31.833 29.762 -0.238 0.000 1.650 188 H HN -0.200 nan 8.280 nan 0.000 0.567 189 K N 0.141 120.458 120.400 -0.139 0.000 2.363 189 K HA 0.170 4.490 4.320 -0.000 0.000 0.215 189 K C -0.405 176.092 176.600 -0.172 0.000 1.179 189 K CA 0.274 56.501 56.287 -0.100 0.000 0.856 189 K CB 0.384 32.837 32.500 -0.079 0.000 1.371 189 K HN 0.254 nan 8.250 nan 0.000 0.455 190 V N 2.934 122.672 119.914 -0.294 0.000 2.364 190 V HA 0.310 4.430 4.120 -0.000 0.000 0.272 190 V C -1.151 174.657 176.094 -0.478 0.000 1.036 190 V CA -0.569 61.566 62.300 -0.276 0.000 0.880 190 V CB 0.638 32.366 31.823 -0.158 0.000 0.991 190 V HN 0.158 nan 8.190 nan 0.000 0.460 191 Y N 3.406 123.454 120.300 -0.419 0.000 2.402 191 Y HA 0.695 5.245 4.550 -0.000 0.000 0.332 191 Y C 0.471 176.285 175.900 -0.142 0.000 0.960 191 Y CA -0.371 57.525 58.100 -0.340 0.000 1.228 191 Y CB 1.606 39.658 38.460 -0.680 0.000 1.120 191 Y HN 0.703 nan 8.280 nan 0.000 0.491 192 A N 2.147 125.045 122.820 0.131 0.000 2.337 192 A HA 0.646 4.966 4.320 -0.000 0.000 0.329 192 A C -1.126 176.502 177.584 0.074 0.000 1.146 192 A CA -0.686 51.405 52.037 0.090 0.000 0.800 192 A CB 0.930 19.932 19.000 0.003 0.000 1.220 192 A HN 0.828 nan 8.150 nan 0.000 0.472 193 c N 2.255 120.774 118.600 -0.135 0.000 2.271 193 c HA 0.644 5.214 4.570 -0.000 0.000 0.323 193 c C -0.138 173.764 174.090 -0.314 0.000 1.245 193 c CA -0.388 55.642 56.329 -0.499 0.000 1.548 193 c CB -0.537 41.573 42.510 -0.666 0.000 2.214 193 c HN 0.896 nan 8.230 nan 0.000 0.477 194 E N 4.652 124.677 120.200 -0.292 0.000 2.113 194 E HA 0.563 4.913 4.350 -0.000 0.000 0.273 194 E C -1.288 175.189 176.600 -0.205 0.000 0.924 194 E CA -0.317 55.968 56.400 -0.193 0.000 0.764 194 E CB 1.319 30.943 29.700 -0.127 0.000 1.104 194 E HN 0.636 nan 8.360 nan 0.000 0.406 195 V N 4.342 124.143 119.914 -0.187 0.000 2.384 195 V HA 0.304 4.424 4.120 -0.000 0.000 0.287 195 V C -0.117 175.895 176.094 -0.138 0.000 1.020 195 V CA -0.608 61.577 62.300 -0.192 0.000 0.850 195 V CB 1.779 33.462 31.823 -0.234 0.000 0.987 195 V HN 0.701 nan 8.190 nan 0.000 0.436 196 T N 5.085 119.568 114.554 -0.117 0.000 2.794 196 T HA 0.581 4.931 4.350 -0.000 0.000 0.280 196 T C -0.700 173.980 174.700 -0.035 0.000 0.987 196 T CA -0.272 61.784 62.100 -0.074 0.000 0.993 196 T CB 0.596 69.421 68.868 -0.071 0.000 0.939 196 T HN 0.783 nan 8.240 nan 0.000 0.449 197 H N 1.730 120.717 119.070 -0.138 0.000 3.037 197 H HA 0.136 4.692 4.556 0.001 0.000 0.336 197 H C 0.069 175.352 175.328 -0.074 0.000 1.323 197 H CA -0.501 55.468 56.048 -0.132 0.000 1.159 197 H CB 1.936 31.581 29.762 -0.195 0.000 1.882 197 H HN 0.699 nan 8.280 nan 0.000 0.535 198 Q N 1.322 120.812 119.800 -0.517 0.000 2.472 198 Q HA 0.134 4.474 4.340 -0.000 0.000 0.208 198 Q C 1.072 177.046 176.000 -0.045 0.000 0.958 198 Q CA 1.071 56.732 55.803 -0.237 0.000 0.932 198 Q CB 0.257 28.845 28.738 -0.250 0.000 1.007 198 Q HN 0.638 nan 8.270 nan 0.000 0.508 199 G N 0.964 109.874 108.800 0.183 0.000 2.623 199 G HA2 0.143 4.103 3.960 -0.000 0.000 0.214 199 G HA3 0.143 4.103 3.960 -0.000 0.000 0.214 199 G C 0.302 175.276 174.900 0.123 0.000 1.138 199 G CA -0.170 45.069 45.100 0.231 0.000 0.794 199 G HN 0.214 nan 8.290 nan 0.000 0.535 200 L N 1.268 122.550 121.223 0.099 0.000 2.295 200 L HA 0.295 4.635 4.340 -0.000 0.000 0.285 200 L C 1.523 178.397 176.870 0.007 0.000 1.035 200 L CA -0.548 54.310 54.840 0.030 0.000 0.806 200 L CB 2.072 44.134 42.059 0.005 0.000 1.214 200 L HN 0.103 nan 8.230 nan 0.000 0.426 201 S N -0.046 115.653 115.700 -0.002 0.000 2.522 201 S HA 0.035 4.505 4.470 -0.000 0.000 0.227 201 S C 0.585 175.174 174.600 -0.017 0.000 0.986 201 S CA 0.270 58.465 58.200 -0.009 0.000 0.929 201 S CB -0.179 63.018 63.200 -0.006 0.000 0.769 201 S HN 0.750 nan 8.310 nan 0.000 0.529 202 S N -0.352 115.335 115.700 -0.022 0.000 2.547 202 S HA 0.596 5.065 4.470 -0.000 0.000 0.270 202 S C -3.550 171.027 174.600 -0.039 0.000 1.150 202 S CA -1.477 56.705 58.200 -0.029 0.000 0.850 202 S CB 0.447 63.631 63.200 -0.027 0.000 1.118 202 S HN -0.022 nan 8.310 nan 0.000 0.461 203 P HA 0.128 nan 4.420 nan 0.000 0.258 203 P C -0.700 176.559 177.300 -0.068 0.000 1.172 203 P CA -0.009 63.054 63.100 -0.061 0.000 0.762 203 P CB 0.139 31.802 31.700 -0.061 0.000 0.764 204 V N 4.795 124.657 119.914 -0.086 0.000 2.498 204 V HA 0.211 4.331 4.120 -0.000 0.000 0.279 204 V C 0.637 176.666 176.094 -0.109 0.000 1.048 204 V CA 0.315 62.558 62.300 -0.095 0.000 0.967 204 V CB 1.236 32.988 31.823 -0.118 0.000 0.988 204 V HN 0.500 nan 8.190 nan 0.000 0.473 205 T N 5.699 120.200 114.554 -0.089 0.000 2.786 205 T HA 0.381 4.731 4.350 -0.000 0.000 0.283 205 T C -0.322 174.336 174.700 -0.070 0.000 0.992 205 T CA -0.725 61.323 62.100 -0.087 0.000 0.954 205 T CB 0.976 69.806 68.868 -0.064 0.000 0.934 205 T HN 0.398 nan 8.240 nan 0.000 0.440 206 K N 2.816 123.169 120.400 -0.077 0.000 2.213 206 K HA 0.665 4.985 4.320 -0.000 0.000 0.270 206 K C -0.130 176.492 176.600 0.037 0.000 1.002 206 K CA -0.409 55.860 56.287 -0.029 0.000 0.868 206 K CB 1.737 34.205 32.500 -0.054 0.000 1.093 206 K HN 0.834 nan 8.250 nan 0.000 0.454 207 S N 1.928 117.681 115.700 0.089 0.000 2.651 207 S HA 0.811 5.281 4.470 -0.000 0.000 0.279 207 S C -0.869 173.882 174.600 0.251 0.000 1.148 207 S CA -0.923 57.358 58.200 0.135 0.000 0.837 207 S CB 1.261 64.481 63.200 0.034 0.000 1.138 207 S HN 0.447 nan 8.310 nan 0.000 0.478 208 F N -0.709 119.335 119.950 0.156 0.000 2.601 208 F HA 0.763 5.290 4.527 -0.000 0.000 0.309 208 F C -1.289 174.621 175.800 0.183 0.000 1.089 208 F CA -1.080 57.005 58.000 0.142 0.000 0.940 208 F CB 0.989 40.071 39.000 0.136 0.000 1.273 208 F HN 0.452 nan 8.300 nan 0.000 0.450 209 N N 1.985 120.814 118.700 0.214 0.000 2.455 209 N HA 0.272 5.012 4.740 -0.000 0.000 0.280 209 N C -0.835 174.859 175.510 0.307 0.000 1.055 209 N CA -0.646 52.488 53.050 0.139 0.000 0.961 209 N CB 1.622 40.165 38.487 0.092 0.000 1.121 209 N HN 0.709 nan 8.380 nan 0.000 0.476 210 R N 1.554 122.216 120.500 0.270 0.000 2.421 210 R HA 0.340 4.680 4.340 -0.000 0.000 0.305 210 R C 0.589 176.992 176.300 0.172 0.000 1.039 210 R CA 0.541 56.819 56.100 0.297 0.000 1.003 210 R CB -0.399 29.981 30.300 0.133 0.000 0.959 210 R HN 0.794 nan 8.270 nan 0.000 0.427 211 G N 0.000 108.903 108.800 0.172 0.000 5.446 211 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 211 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 211 G CA 0.000 45.166 45.100 0.110 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925