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 3oau_1_L 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 GE 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 0.000 176.110 176.094 0.026 0.000 1.182 2 V CA 0.000 62.304 62.300 0.006 0.000 1.235 2 V CB 0.000 31.791 31.823 -0.053 0.000 1.184 3 V N 5.032 124.959 119.914 0.021 0.000 2.409 3 V HA 0.582 4.687 4.120 -0.025 0.000 0.291 3 V C -0.188 175.929 176.094 0.038 0.000 1.020 3 V CA -0.520 61.803 62.300 0.037 0.000 0.848 3 V CB 1.826 33.673 31.823 0.039 0.000 0.990 3 V HN 0.791 nan 8.190 nan 0.000 0.430 4 M N 3.784 123.414 119.600 0.049 0.000 2.157 4 M HA 0.448 4.913 4.480 -0.025 0.000 0.354 4 M C -0.068 176.278 176.300 0.076 0.000 1.170 4 M CA -0.098 55.232 55.300 0.050 0.000 1.060 4 M CB 0.963 33.582 32.600 0.032 0.000 1.615 4 M HN 0.538 nan 8.290 nan 0.000 0.460 5 T N 3.626 118.231 114.554 0.085 0.000 2.786 5 T HA 0.467 4.801 4.350 -0.025 0.000 0.283 5 T C -0.087 174.688 174.700 0.125 0.000 0.992 5 T CA -0.639 61.520 62.100 0.098 0.000 0.954 5 T CB 1.575 70.493 68.868 0.084 0.000 0.934 5 T HN 0.493 nan 8.240 nan 0.000 0.440 6 Q N 1.838 121.724 119.800 0.144 0.000 2.245 6 Q HA 0.677 5.002 4.340 -0.025 0.000 0.256 6 Q C -0.504 175.592 176.000 0.159 0.000 0.942 6 Q CA -0.737 55.178 55.803 0.186 0.000 0.896 6 Q CB 1.511 30.382 28.738 0.223 0.000 1.272 6 Q HN 0.814 nan 8.270 nan 0.000 0.442 7 S N 1.484 117.284 115.700 0.167 0.000 2.548 7 S HA 0.665 5.120 4.470 -0.025 0.000 0.276 7 S C -2.759 171.913 174.600 0.119 0.000 1.129 7 S CA -1.392 56.883 58.200 0.125 0.000 0.931 7 S CB 2.003 65.263 63.200 0.099 0.000 1.068 7 S HN 0.353 nan 8.310 nan 0.000 0.480 8 P HA 0.318 nan 4.420 nan 0.000 0.282 8 P C 0.814 178.173 177.300 0.099 0.000 1.287 8 P CA -0.601 62.550 63.100 0.085 0.000 0.792 8 P CB 0.825 32.566 31.700 0.068 0.000 1.163 9 S N -1.786 113.965 115.700 0.086 0.000 2.425 9 S HA 0.053 4.508 4.470 -0.025 0.000 0.225 9 S C 0.691 175.345 174.600 0.091 0.000 1.024 9 S CA 0.694 58.947 58.200 0.089 0.000 0.951 9 S CB -0.702 62.541 63.200 0.072 0.000 0.796 9 S HN 0.534 nan 8.310 nan 0.000 0.498 10 T N 1.471 116.074 114.554 0.082 0.000 2.916 10 T HA 0.656 4.991 4.350 -0.025 0.000 0.298 10 T C -1.503 173.254 174.700 0.094 0.000 1.031 10 T CA -0.555 61.599 62.100 0.090 0.000 0.993 10 T CB 2.057 70.963 68.868 0.063 0.000 1.045 10 T HN 0.306 nan 8.240 nan 0.000 0.454 11 L N 2.103 123.399 121.223 0.122 0.000 2.409 11 L HA 0.654 4.979 4.340 -0.025 0.000 0.272 11 L C -0.668 176.304 176.870 0.169 0.000 0.980 11 L CA -0.387 54.525 54.840 0.120 0.000 0.826 11 L CB 1.762 43.881 42.059 0.100 0.000 1.268 11 L HN 0.596 nan 8.230 nan 0.000 0.407 12 S N 3.416 119.216 115.700 0.167 0.000 2.480 12 S HA 0.909 5.364 4.470 -0.025 0.000 0.286 12 S C -0.330 174.397 174.600 0.211 0.000 1.180 12 S CA -0.350 57.984 58.200 0.223 0.000 1.075 12 S CB 1.621 64.960 63.200 0.232 0.000 0.996 12 S HN 0.770 nan 8.310 nan 0.000 0.487 13 A N 2.375 125.364 122.820 0.283 0.000 2.602 13 A HA 0.848 5.153 4.320 -0.025 0.000 0.290 13 A C -0.719 177.065 177.584 0.334 0.000 1.114 13 A CA -0.746 51.444 52.037 0.255 0.000 0.683 13 A CB 1.309 20.423 19.000 0.190 0.000 1.281 13 A HN 0.607 nan 8.150 nan 0.000 0.416 14 S N -0.699 115.143 115.700 0.237 0.000 2.607 14 S HA 0.595 5.050 4.470 -0.025 0.000 0.303 14 S C -0.234 174.502 174.600 0.226 0.000 1.086 14 S CA -0.562 57.783 58.200 0.241 0.000 0.995 14 S CB 1.672 64.944 63.200 0.120 0.000 1.084 14 S HN 0.826 nan 8.310 nan 0.000 0.507 15 V N 2.173 122.236 119.914 0.249 0.000 2.617 15 V HA 0.361 4.466 4.120 -0.025 0.000 0.304 15 V C 1.457 177.588 176.094 0.061 0.000 1.040 15 V CA 1.756 64.150 62.300 0.156 0.000 1.149 15 V CB -0.041 31.892 31.823 0.183 0.000 0.914 15 V HN 1.311 nan 8.190 nan 0.000 0.487 16 G N 3.790 112.594 108.800 0.007 0.000 2.213 16 G HA2 -0.186 3.759 3.960 -0.025 0.000 0.236 16 G HA3 -0.186 3.759 3.960 -0.025 0.000 0.236 16 G C -0.016 174.865 174.900 -0.032 0.000 0.991 16 G CA 0.035 45.124 45.100 -0.017 0.000 0.629 16 G HN 0.668 nan 8.290 nan 0.000 0.517 17 D N 0.921 121.306 120.400 -0.024 0.000 2.368 17 D HA 0.505 5.130 4.640 -0.025 0.000 0.240 17 D C 0.458 176.710 176.300 -0.080 0.000 1.169 17 D CA 0.714 54.694 54.000 -0.033 0.000 0.906 17 D CB 0.743 41.541 40.800 -0.004 0.000 1.187 17 D HN 0.053 nan 8.370 nan 0.000 0.435 18 T N 1.103 115.612 114.554 -0.076 0.000 2.749 18 T HA 0.545 4.880 4.350 -0.025 0.000 0.287 18 T C 0.194 174.831 174.700 -0.104 0.000 0.970 18 T CA -0.551 61.485 62.100 -0.106 0.000 0.980 18 T CB 0.087 68.902 68.868 -0.089 0.000 0.924 18 T HN 0.262 nan 8.240 nan 0.000 0.456 19 I N 0.347 120.828 120.570 -0.149 0.000 2.846 19 I HA 0.858 5.013 4.170 -0.025 0.000 0.307 19 I C -0.577 175.441 176.117 -0.165 0.000 1.053 19 I CA -0.697 60.521 61.300 -0.136 0.000 1.050 19 I CB 2.594 40.512 38.000 -0.137 0.000 1.239 19 I HN 0.320 nan 8.210 nan 0.000 0.439 20 T N 5.387 119.865 114.554 -0.126 0.000 2.886 20 T HA 0.641 4.976 4.350 -0.025 0.000 0.292 20 T C -0.550 174.090 174.700 -0.100 0.000 1.012 20 T CA -0.301 61.722 62.100 -0.128 0.000 0.982 20 T CB 1.533 70.356 68.868 -0.076 0.000 1.018 20 T HN 0.446 nan 8.240 nan 0.000 0.451 21 I N 2.333 122.820 120.570 -0.139 0.000 2.465 21 I HA 0.423 4.578 4.170 -0.025 0.000 0.291 21 I C 0.087 176.258 176.117 0.091 0.000 1.014 21 I CA -0.643 60.635 61.300 -0.037 0.000 1.093 21 I CB 2.242 40.191 38.000 -0.085 0.000 1.267 21 I HN 0.493 nan 8.210 nan 0.000 0.431 22 T N 4.134 118.814 114.554 0.210 0.000 2.859 22 T HA 0.344 4.679 4.350 -0.025 0.000 0.281 22 T C -0.971 173.966 174.700 0.395 0.000 1.005 22 T CA -0.417 61.857 62.100 0.289 0.000 1.025 22 T CB 1.566 70.536 68.868 0.170 0.000 0.977 22 T HN 0.606 nan 8.240 nan 0.000 0.458 23 c N 3.760 122.622 118.600 0.436 0.000 2.364 23 c HA 0.651 5.206 4.570 -0.025 0.000 0.324 23 c C -0.347 173.916 174.090 0.289 0.000 1.234 23 c CA -0.722 55.785 56.329 0.297 0.000 1.417 23 c CB -0.147 42.425 42.510 0.103 0.000 2.101 23 c HN 0.905 nan 8.230 nan 0.000 0.466 24 R N 3.635 124.252 120.500 0.195 0.000 2.387 24 R HA 0.703 5.028 4.340 -0.025 0.000 0.314 24 R C -0.353 176.029 176.300 0.135 0.000 0.958 24 R CA -0.162 56.038 56.100 0.166 0.000 0.846 24 R CB 1.786 32.151 30.300 0.109 0.000 1.147 24 R HN 0.836 nan 8.270 nan 0.000 0.447 25 A N 1.210 124.119 122.820 0.149 0.000 2.306 25 A HA 0.256 4.561 4.320 -0.025 0.000 0.314 25 A C 1.094 178.707 177.584 0.050 0.000 1.164 25 A CA -0.544 51.543 52.037 0.083 0.000 0.822 25 A CB 1.057 20.108 19.000 0.085 0.000 1.130 25 A HN 0.898 nan 8.150 nan 0.000 0.496 26 S N 1.112 116.828 115.700 0.026 0.000 2.399 26 S HA -0.115 4.340 4.470 -0.025 0.000 0.231 26 S C 0.715 175.320 174.600 0.010 0.000 1.022 26 S CA 1.377 59.589 58.200 0.019 0.000 0.983 26 S CB -0.504 62.706 63.200 0.017 0.000 0.803 26 S HN 0.932 nan 8.310 nan 0.000 0.480 27 Q N -0.005 119.793 119.800 -0.003 0.000 2.495 27 Q HA 0.638 4.963 4.340 -0.025 0.000 0.287 27 Q C -0.940 175.054 176.000 -0.011 0.000 1.078 27 Q CA -0.937 54.860 55.803 -0.009 0.000 0.793 27 Q CB 1.390 30.118 28.738 -0.017 0.000 1.459 27 Q HN 0.018 nan 8.270 nan 0.000 0.422 28 S N 0.584 116.283 115.700 -0.003 0.000 2.537 28 S HA 0.184 4.639 4.470 -0.025 0.000 0.286 28 S C 0.566 175.168 174.600 0.002 0.000 1.299 28 S CA -0.401 57.806 58.200 0.013 0.000 1.067 28 S CB -0.249 62.957 63.200 0.010 0.000 0.864 28 S HN 0.593 nan 8.310 nan 0.000 0.494 29 I N 1.070 121.666 120.570 0.043 0.000 3.833 29 I HA 0.443 4.598 4.170 -0.025 0.000 0.328 29 I C 0.416 176.631 176.117 0.162 0.000 1.554 29 I CA -0.608 60.693 61.300 0.002 0.000 1.116 29 I CB -0.463 37.350 38.000 -0.311 0.000 1.182 29 I HN 0.709 nan 8.210 nan 0.000 0.459 30 E N 1.852 122.124 120.200 0.120 0.000 3.287 30 E HA -0.341 3.994 4.350 -0.025 0.000 0.405 30 E C 0.763 177.390 176.600 0.045 0.000 1.541 30 E CA 2.339 58.751 56.400 0.019 0.000 1.405 30 E CB -1.275 28.386 29.700 -0.065 0.000 1.576 30 E HN 0.658 nan 8.360 nan 0.000 0.474 31 T N -2.846 111.567 114.554 -0.235 0.000 3.228 31 T HA 0.302 4.637 4.350 -0.025 0.000 0.278 31 T C -0.263 174.251 174.700 -0.310 0.000 1.014 31 T CA -0.356 61.660 62.100 -0.140 0.000 0.904 31 T CB -0.524 68.235 68.868 -0.181 0.000 1.110 31 T HN 0.377 nan 8.240 nan 0.000 0.541 32 W N 2.050 123.279 121.300 -0.119 0.000 1.303 32 W HA 0.601 5.245 4.660 -0.025 0.000 0.478 32 W C -0.122 176.083 176.519 -0.523 0.000 0.604 32 W CA -1.186 55.902 57.345 -0.428 0.000 2.319 32 W CB -0.250 28.985 29.460 -0.375 0.000 1.443 32 W HN 0.254 nan 8.180 nan 0.000 0.249 33 L N 1.587 122.692 121.223 -0.196 0.000 2.401 33 L HA 0.884 5.209 4.340 -0.025 0.000 0.266 33 L C -0.398 176.516 176.870 0.072 0.000 0.991 33 L CA -0.681 54.008 54.840 -0.252 0.000 0.818 33 L CB 1.480 43.013 42.059 -0.876 0.000 1.321 33 L HN -0.003 nan 8.230 nan 0.000 0.413 34 A N 3.176 126.027 122.820 0.050 0.000 2.413 34 A HA 0.790 5.095 4.320 -0.025 0.000 0.307 34 A C -2.141 175.307 177.584 -0.227 0.000 1.087 34 A CA -0.445 51.595 52.037 0.005 0.000 0.750 34 A CB 0.891 19.889 19.000 -0.004 0.000 1.296 34 A HN 0.728 nan 8.150 nan 0.000 0.423 35 W N 0.264 121.473 121.300 -0.151 0.000 2.632 35 W HA 0.666 5.310 4.660 -0.026 0.000 0.328 35 W C -1.143 175.200 176.519 -0.293 0.000 1.044 35 W CA -0.032 57.288 57.345 -0.041 0.000 1.225 35 W CB 1.579 31.075 29.460 0.060 0.000 1.396 35 W HN 0.624 nan 8.180 nan 0.000 0.499 36 Y N 1.059 121.647 120.300 0.481 0.000 2.536 36 Y HA 0.384 4.919 4.550 -0.025 0.000 0.347 36 Y C -0.020 176.039 175.900 0.265 0.000 1.000 36 Y CA -1.349 56.941 58.100 0.315 0.000 1.051 36 Y CB 2.079 40.707 38.460 0.281 0.000 1.259 36 Y HN 0.289 nan 8.280 nan 0.000 0.468 37 Q N 2.418 122.342 119.800 0.207 0.000 2.274 37 Q HA 0.447 4.772 4.340 -0.025 0.000 0.260 37 Q C -1.537 174.447 176.000 -0.025 0.000 0.974 37 Q CA -0.822 54.904 55.803 -0.129 0.000 0.876 37 Q CB 1.969 30.597 28.738 -0.184 0.000 1.297 37 Q HN 0.805 nan 8.270 nan 0.000 0.446 38 Q N 2.923 122.657 119.800 -0.111 0.000 2.289 38 Q HA 0.376 4.701 4.340 -0.025 0.000 0.270 38 Q C -1.681 174.284 176.000 -0.058 0.000 1.038 38 Q CA -0.576 55.222 55.803 -0.008 0.000 0.812 38 Q CB 1.830 30.652 28.738 0.139 0.000 1.300 38 Q HN 0.523 nan 8.270 nan 0.000 0.427 39 K N 3.403 123.783 120.400 -0.033 0.000 2.123 39 K HA 0.502 4.807 4.320 -0.025 0.000 0.259 39 K C -2.525 174.072 176.600 -0.005 0.000 0.960 39 K CA -2.008 54.264 56.287 -0.025 0.000 0.872 39 K CB 1.279 33.765 32.500 -0.023 0.000 1.079 39 K HN 0.395 nan 8.250 nan 0.000 0.440 40 P HA -0.056 nan 4.420 nan 0.000 0.262 40 P C 0.413 177.714 177.300 0.001 0.000 1.182 40 P CA 0.855 63.960 63.100 0.008 0.000 0.761 40 P CB 0.392 32.099 31.700 0.013 0.000 0.795 41 G N 1.327 110.127 108.800 -0.001 0.000 2.155 41 G HA2 -0.225 3.720 3.960 -0.025 0.000 0.257 41 G HA3 -0.225 3.720 3.960 -0.025 0.000 0.257 41 G C 0.154 175.048 174.900 -0.010 0.000 0.983 41 G CA 0.061 45.157 45.100 -0.007 0.000 0.676 41 G HN 0.507 nan 8.290 nan 0.000 0.528 42 K N -0.157 120.237 120.400 -0.010 0.000 2.295 42 K HA 0.806 5.111 4.320 -0.025 0.000 0.239 42 K C 0.431 177.020 176.600 -0.018 0.000 0.991 42 K CA -0.163 56.117 56.287 -0.012 0.000 0.845 42 K CB 1.685 34.181 32.500 -0.008 0.000 1.197 42 K HN 0.627 nan 8.250 nan 0.000 0.441 43 A N 2.239 125.048 122.820 -0.018 0.000 2.425 43 A HA 0.377 4.681 4.320 -0.025 0.000 0.249 43 A C -2.140 175.438 177.584 -0.010 0.000 1.084 43 A CA -0.874 51.148 52.037 -0.024 0.000 0.781 43 A CB -0.635 18.354 19.000 -0.018 0.000 1.019 43 A HN 0.305 nan 8.150 nan 0.000 0.490 44 P HA 0.224 nan 4.420 nan 0.000 0.269 44 P C -0.709 176.651 177.300 0.099 0.000 1.215 44 P CA 0.107 63.229 63.100 0.038 0.000 0.780 44 P CB 0.451 32.115 31.700 -0.060 0.000 0.898 45 K N 1.663 122.162 120.400 0.165 0.000 2.376 45 K HA 0.381 4.686 4.320 -0.025 0.000 0.257 45 K C -0.777 175.944 176.600 0.201 0.000 0.939 45 K CA -1.116 55.254 56.287 0.139 0.000 0.809 45 K CB 1.730 34.254 32.500 0.039 0.000 1.121 45 K HN 0.281 nan 8.250 nan 0.000 0.425 46 L N 4.312 125.632 121.223 0.162 0.000 2.410 46 L HA 0.093 4.418 4.340 -0.025 0.000 0.273 46 L C 0.166 176.983 176.870 -0.089 0.000 1.152 46 L CA 0.635 55.441 54.840 -0.057 0.000 0.855 46 L CB 0.202 42.242 42.059 -0.031 0.000 1.129 46 L HN 0.762 nan 8.230 nan 0.000 0.463 47 L N 4.948 126.089 121.223 -0.137 0.000 2.519 47 L HA 0.387 4.711 4.340 -0.025 0.000 0.194 47 L C 0.119 176.980 176.870 -0.014 0.000 1.072 47 L CA 0.091 54.859 54.840 -0.119 0.000 0.845 47 L CB 0.182 42.142 42.059 -0.166 0.000 1.138 47 L HN 0.468 nan 8.230 nan 0.000 0.487 48 I N -0.676 119.927 120.570 0.056 0.000 2.656 48 I HA 0.284 4.439 4.170 -0.025 0.000 0.292 48 I C -1.370 174.857 176.117 0.184 0.000 1.144 48 I CA -0.780 60.590 61.300 0.115 0.000 1.038 48 I CB 2.468 40.581 38.000 0.188 0.000 1.244 48 I HN -0.036 nan 8.210 nan 0.000 0.420 49 Y N 2.757 123.094 120.300 0.062 0.000 2.634 49 Y HA 0.660 5.195 4.550 -0.025 0.000 0.340 49 Y C 0.240 176.237 175.900 0.163 0.000 1.058 49 Y CA -2.257 55.904 58.100 0.102 0.000 1.081 49 Y CB 0.714 39.182 38.460 0.014 0.000 1.295 49 Y HN 0.504 nan 8.280 nan 0.000 0.487 50 K N 0.996 121.629 120.400 0.389 0.000 3.035 50 K HA -0.219 4.086 4.320 -0.025 0.000 0.262 50 K C 0.695 177.309 176.600 0.024 0.000 1.024 50 K CA 1.478 57.846 56.287 0.135 0.000 0.748 50 K CB -1.558 30.979 32.500 0.062 0.000 1.247 50 K HN 1.907 nan 8.250 nan 0.000 0.482 51 A N -2.344 120.536 122.820 0.101 0.000 3.292 51 A HA -0.390 3.915 4.320 -0.025 0.000 0.241 51 A C 1.380 179.085 177.584 0.201 0.000 0.569 51 A CA 3.066 55.216 52.037 0.189 0.000 1.149 51 A CB -2.233 16.944 19.000 0.295 0.000 1.321 51 A HN 1.625 nan 8.150 nan 0.000 0.679 52 S N -2.610 113.128 115.700 0.063 0.000 2.817 52 S HA 0.409 4.864 4.470 -0.025 0.000 0.262 52 S C 0.227 174.778 174.600 -0.083 0.000 1.051 52 S CA 0.903 59.116 58.200 0.022 0.000 1.185 52 S CB 0.041 63.254 63.200 0.020 0.000 1.152 52 S HN 0.886 nan 8.310 nan 0.000 0.653 53 T N 3.712 118.131 114.554 -0.225 0.000 2.761 53 T HA 0.468 4.803 4.350 -0.025 0.000 0.296 53 T C -0.462 174.016 174.700 -0.370 0.000 0.934 53 T CA -0.235 61.630 62.100 -0.392 0.000 1.091 53 T CB 0.913 69.346 68.868 -0.726 0.000 0.896 53 T HN 0.303 nan 8.240 nan 0.000 0.515 54 L N 4.200 125.320 121.223 -0.173 0.000 2.319 54 L HA 0.324 4.649 4.340 -0.025 0.000 0.280 54 L C 0.557 177.424 176.870 -0.004 0.000 1.099 54 L CA -0.106 54.698 54.840 -0.060 0.000 0.828 54 L CB 0.417 42.472 42.059 -0.007 0.000 1.150 54 L HN 0.484 nan 8.230 nan 0.000 0.442 55 K N 3.122 123.579 120.400 0.095 0.000 2.382 55 K HA 0.083 4.388 4.320 -0.025 0.000 0.275 55 K C -0.406 176.253 176.600 0.097 0.000 1.009 55 K CA -0.283 56.124 56.287 0.199 0.000 0.970 55 K CB 0.454 33.049 32.500 0.158 0.000 0.934 55 K HN 0.727 nan 8.250 nan 0.000 0.479 56 T N 2.514 117.129 114.554 0.100 0.000 2.908 56 T HA 0.135 4.469 4.350 -0.025 0.000 0.301 56 T C 1.065 175.790 174.700 0.041 0.000 1.019 56 T CA 1.086 63.223 62.100 0.061 0.000 1.152 56 T CB 0.493 69.396 68.868 0.058 0.000 0.966 56 T HN 0.883 nan 8.240 nan 0.000 0.540 57 G N 2.231 111.052 108.800 0.035 0.000 2.234 57 G HA2 -0.244 3.701 3.960 -0.025 0.000 0.235 57 G HA3 -0.244 3.701 3.960 -0.025 0.000 0.235 57 G C 0.215 175.130 174.900 0.026 0.000 0.997 57 G CA -0.140 44.977 45.100 0.028 0.000 0.623 57 G HN 0.789 nan 8.290 nan 0.000 0.514 58 V N 3.087 123.013 119.914 0.019 0.000 2.614 58 V HA 0.431 4.536 4.120 -0.025 0.000 0.291 58 V C -1.235 174.907 176.094 0.080 0.000 1.049 58 V CA -1.115 61.185 62.300 -0.001 0.000 1.038 58 V CB 1.079 32.858 31.823 -0.073 0.000 0.980 58 V HN 0.202 nan 8.190 nan 0.000 0.481 59 P HA 0.072 nan 4.420 nan 0.000 0.266 59 P C 0.838 178.274 177.300 0.227 0.000 1.195 59 P CA -0.012 63.211 63.100 0.204 0.000 0.768 59 P CB 0.494 32.344 31.700 0.250 0.000 0.838 60 S N 3.031 118.798 115.700 0.112 0.000 2.500 60 S HA -0.194 4.261 4.470 -0.025 0.000 0.239 60 S C 1.520 176.136 174.600 0.027 0.000 0.989 60 S CA 0.514 58.755 58.200 0.068 0.000 0.951 60 S CB -0.729 62.489 63.200 0.029 0.000 0.759 60 S HN 0.579 nan 8.310 nan 0.000 0.523 61 R N 0.043 120.532 120.500 -0.018 0.000 2.241 61 R HA 0.075 4.400 4.340 -0.025 0.000 0.224 61 R C -0.367 175.756 176.300 -0.294 0.000 1.101 61 R CA 0.474 56.467 56.100 -0.179 0.000 0.995 61 R CB -0.651 29.485 30.300 -0.272 0.000 0.870 61 R HN 0.422 nan 8.270 nan 0.000 0.463 62 F N 2.223 122.125 119.950 -0.080 0.000 2.420 62 F HA 0.243 4.755 4.527 -0.026 0.000 0.352 62 F C 0.388 176.123 175.800 -0.107 0.000 1.108 62 F CA -0.270 57.663 58.000 -0.112 0.000 1.162 62 F CB 1.527 40.481 39.000 -0.078 0.000 1.118 62 F HN 0.076 nan 8.300 nan 0.000 0.510 63 S N 1.727 117.428 115.700 0.002 0.000 2.540 63 S HA 0.872 5.326 4.470 -0.025 0.000 0.275 63 S C -0.632 173.931 174.600 -0.062 0.000 1.123 63 S CA -0.881 57.306 58.200 -0.021 0.000 0.907 63 S CB 1.692 64.867 63.200 -0.042 0.000 1.081 63 S HN 0.879 nan 8.310 nan 0.000 0.476 64 G N 0.892 109.689 108.800 -0.005 0.000 2.416 64 G HA2 0.690 4.635 3.960 -0.025 0.000 0.329 64 G HA3 0.690 4.635 3.960 -0.025 0.000 0.329 64 G C -0.518 174.447 174.900 0.108 0.000 1.173 64 G CA -0.563 44.575 45.100 0.062 0.000 0.929 64 G HN 1.426 nan 8.290 nan 0.000 0.475 65 S N -0.030 115.767 115.700 0.162 0.000 2.685 65 S HA 0.957 5.412 4.470 -0.025 0.000 0.282 65 S C 0.081 174.778 174.600 0.162 0.000 1.159 65 S CA -0.079 58.192 58.200 0.119 0.000 0.833 65 S CB 1.667 64.889 63.200 0.037 0.000 1.151 65 S HN 2.577 nan 8.310 nan 0.000 0.485 66 G N 0.028 108.842 108.800 0.023 0.000 2.603 66 G HA2 0.424 4.369 3.960 -0.025 0.000 0.686 66 G HA3 0.424 4.369 3.960 -0.025 0.000 0.686 66 G C -0.442 174.273 174.900 -0.308 0.000 1.286 66 G CA 0.034 45.026 45.100 -0.180 0.000 0.871 66 G HN 2.406 nan 8.290 nan 0.000 0.568 67 S N -1.398 113.903 115.700 -0.664 0.000 2.611 67 S HA 0.942 5.397 4.470 -0.025 0.000 0.268 67 S C 1.264 175.513 174.600 -0.585 0.000 1.156 67 S CA 0.664 58.566 58.200 -0.496 0.000 0.817 67 S CB 1.237 64.325 63.200 -0.186 0.000 1.122 67 S HN 3.101 nan 8.310 nan 0.000 0.466 68 G N 1.502 110.170 108.800 -0.220 0.000 3.181 68 G HA2 -0.373 3.572 3.960 -0.025 0.000 0.322 68 G HA3 -0.373 3.572 3.960 -0.025 0.000 0.322 68 G C 0.940 175.809 174.900 -0.052 0.000 1.246 68 G CA 1.796 46.834 45.100 -0.104 0.000 0.989 68 G HN 2.308 nan 8.290 nan 0.000 0.607 69 T N -2.113 112.356 114.554 -0.142 0.000 3.043 69 T HA 0.525 4.860 4.350 -0.025 0.000 0.272 69 T C 0.322 174.995 174.700 -0.046 0.000 0.990 69 T CA 1.031 63.126 62.100 -0.010 0.000 0.897 69 T CB 0.897 69.763 68.868 -0.002 0.000 1.111 69 T HN 0.493 nan 8.240 nan 0.000 0.529 70 E N 0.808 120.812 120.200 -0.327 0.000 2.218 70 E HA 0.585 4.920 4.350 -0.025 0.000 0.263 70 E C -1.714 174.595 176.600 -0.484 0.000 0.879 70 E CA -0.500 55.770 56.400 -0.215 0.000 0.762 70 E CB 1.843 31.455 29.700 -0.146 0.000 1.166 70 E HN 0.348 nan 8.360 nan 0.000 0.415 71 F N 0.146 120.171 119.950 0.124 0.000 2.599 71 F HA 0.456 4.968 4.527 -0.025 0.000 0.311 71 F C 0.296 176.285 175.800 0.315 0.000 1.076 71 F CA -0.566 57.561 58.000 0.213 0.000 0.937 71 F CB 2.448 41.584 39.000 0.226 0.000 1.282 71 F HN 0.029 nan 8.300 nan 0.000 0.460 72 T N 2.865 117.706 114.554 0.477 0.000 2.912 72 T HA 0.554 4.889 4.350 -0.025 0.000 0.299 72 T C -1.844 172.853 174.700 -0.005 0.000 1.052 72 T CA -0.492 61.749 62.100 0.234 0.000 0.996 72 T CB 1.897 70.816 68.868 0.084 0.000 1.070 72 T HN 0.442 nan 8.240 nan 0.000 0.465 73 L N 3.126 124.058 121.223 -0.484 0.000 2.305 73 L HA 0.728 5.053 4.340 -0.025 0.000 0.284 73 L C -0.555 176.029 176.870 -0.476 0.000 1.013 73 L CA 0.160 54.486 54.840 -0.856 0.000 0.819 73 L CB 1.453 42.440 42.059 -1.787 0.000 1.227 73 L HN 0.642 nan 8.230 nan 0.000 0.417 74 T N 6.305 120.659 114.554 -0.332 0.000 2.829 74 T HA 0.614 4.948 4.350 -0.025 0.000 0.280 74 T C -0.244 174.268 174.700 -0.313 0.000 0.999 74 T CA -0.153 61.788 62.100 -0.266 0.000 0.983 74 T CB 1.138 69.902 68.868 -0.173 0.000 0.968 74 T HN 0.430 nan 8.240 nan 0.000 0.446 75 I N 2.524 122.874 120.570 -0.366 0.000 2.390 75 I HA 0.270 4.425 4.170 -0.025 0.000 0.283 75 I C 0.078 175.985 176.117 -0.349 0.000 1.016 75 I CA -0.578 60.423 61.300 -0.497 0.000 1.151 75 I CB 1.381 38.996 38.000 -0.643 0.000 1.293 75 I HN 0.500 nan 8.210 nan 0.000 0.458 76 S N 4.882 120.403 115.700 -0.299 0.000 2.415 76 S HA 0.518 4.973 4.470 -0.025 0.000 0.313 76 S C 0.683 175.170 174.600 -0.188 0.000 1.067 76 S CA -0.399 57.682 58.200 -0.198 0.000 1.099 76 S CB 0.834 63.947 63.200 -0.146 0.000 0.991 76 S HN 1.038 nan 8.310 nan 0.000 0.491 77 G N 2.688 111.388 108.800 -0.167 0.000 2.742 77 G HA2 -0.187 3.758 3.960 -0.025 0.000 0.257 77 G HA3 -0.187 3.758 3.960 -0.025 0.000 0.257 77 G C -0.324 174.474 174.900 -0.170 0.000 1.143 77 G CA -0.862 44.158 45.100 -0.133 0.000 1.064 77 G HN 0.668 nan 8.290 nan 0.000 0.529 78 L N 0.449 121.554 121.223 -0.197 0.000 2.615 78 L HA 0.301 4.626 4.340 -0.025 0.000 0.284 78 L C 0.625 177.395 176.870 -0.168 0.000 1.237 78 L CA 0.813 55.500 54.840 -0.254 0.000 0.905 78 L CB 0.527 42.420 42.059 -0.276 0.000 1.149 78 L HN 0.519 nan 8.230 nan 0.000 0.499 79 Q N 3.190 122.889 119.800 -0.168 0.000 2.297 79 Q HA 0.147 4.472 4.340 -0.025 0.000 0.269 79 Q C 0.522 176.537 176.000 0.025 0.000 1.051 79 Q CA -0.602 55.190 55.803 -0.018 0.000 0.869 79 Q CB 1.158 29.908 28.738 0.021 0.000 1.346 79 Q HN 0.687 nan 8.270 nan 0.000 0.457 80 F N 2.404 122.388 119.950 0.057 0.000 2.154 80 F HA -0.222 4.290 4.527 -0.026 0.000 0.301 80 F C 1.382 177.308 175.800 0.210 0.000 1.087 80 F CA 2.268 60.401 58.000 0.222 0.000 1.274 80 F CB 0.145 39.251 39.000 0.178 0.000 1.009 80 F HN 0.636 nan 8.300 nan 0.000 0.485 81 D N -1.477 118.981 120.400 0.098 0.000 2.371 81 D HA -0.139 4.486 4.640 -0.025 0.000 0.221 81 D C 0.852 177.167 176.300 0.025 0.000 0.986 81 D CA 0.834 54.853 54.000 0.032 0.000 0.899 81 D CB -0.469 40.389 40.800 0.096 0.000 0.902 81 D HN 0.326 nan 8.370 nan 0.000 0.530 82 D N 0.282 120.653 120.400 -0.048 0.000 2.348 82 D HA 0.021 4.646 4.640 -0.025 0.000 0.211 82 D C 0.162 176.443 176.300 -0.032 0.000 0.998 82 D CA -0.017 53.989 54.000 0.010 0.000 0.873 82 D CB -0.286 40.450 40.800 -0.106 0.000 0.925 82 D HN 0.246 nan 8.370 nan 0.000 0.524 83 F N 1.255 121.236 119.950 0.051 0.000 2.494 83 F HA 0.383 4.895 4.527 -0.024 0.000 0.369 83 F C 0.986 176.791 175.800 0.007 0.000 1.098 83 F CA -0.193 57.828 58.000 0.035 0.000 1.154 83 F CB 0.461 39.415 39.000 -0.075 0.000 1.103 83 F HN -0.145 nan 8.300 nan 0.000 0.549 84 A N 2.050 124.978 122.820 0.181 0.000 2.438 84 A HA 0.670 4.975 4.320 -0.025 0.000 0.301 84 A C -0.924 176.615 177.584 -0.075 0.000 1.101 84 A CA -0.909 51.111 52.037 -0.029 0.000 0.621 84 A CB 0.616 19.476 19.000 -0.234 0.000 1.350 84 A HN 0.329 nan 8.150 nan 0.000 0.496 85 T N 0.699 115.122 114.554 -0.218 0.000 2.867 85 T HA 0.645 4.980 4.350 -0.025 0.000 0.282 85 T C -1.438 172.955 174.700 -0.511 0.000 1.000 85 T CA 0.355 62.322 62.100 -0.223 0.000 1.042 85 T CB 0.379 69.131 68.868 -0.193 0.000 0.973 85 T HN 0.350 nan 8.240 nan 0.000 0.465 86 Y N 1.961 122.185 120.300 -0.126 0.000 2.364 86 Y HA 0.417 4.953 4.550 -0.024 0.000 0.340 86 Y C 0.620 176.520 175.900 0.001 0.000 0.975 86 Y CA -0.926 57.196 58.100 0.036 0.000 1.089 86 Y CB 1.333 39.887 38.460 0.157 0.000 1.192 86 Y HN 0.596 nan 8.280 nan 0.000 0.454 87 H N 1.842 121.221 119.070 0.515 0.000 2.538 87 H HA 0.461 5.002 4.556 -0.026 0.000 0.353 87 H C -0.598 175.008 175.328 0.464 0.000 1.109 87 H CA -0.998 55.318 56.048 0.447 0.000 1.192 87 H CB 1.568 31.544 29.762 0.356 0.000 1.555 87 H HN 0.858 nan 8.280 nan 0.000 0.518 88 c N 2.262 121.018 118.600 0.259 0.000 2.364 88 c HA 0.682 5.237 4.570 -0.025 0.000 0.356 88 c C 0.046 174.116 174.090 -0.033 0.000 1.201 88 c CA -0.672 55.467 56.329 -0.316 0.000 2.227 88 c CB 1.245 43.149 42.510 -1.010 0.000 2.387 88 c HN 0.850 nan 8.230 nan 0.000 0.546 89 Q N 1.216 120.917 119.800 -0.164 0.000 2.289 89 Q HA 0.302 4.627 4.340 -0.025 0.000 0.270 89 Q C -1.497 174.405 176.000 -0.163 0.000 1.038 89 Q CA -0.220 55.441 55.803 -0.237 0.000 0.812 89 Q CB 1.514 30.088 28.738 -0.273 0.000 1.300 89 Q HN 1.050 nan 8.270 nan 0.000 0.427 90 H N 4.686 123.592 119.070 -0.273 0.000 2.552 90 H HA 0.304 4.844 4.556 -0.025 0.000 0.311 90 H C -1.618 173.616 175.328 -0.158 0.000 1.071 90 H CA -0.347 55.566 56.048 -0.225 0.000 1.307 90 H CB 0.469 30.118 29.762 -0.189 0.000 1.416 90 H HN 0.635 nan 8.280 nan 0.000 0.464 91 Y N 3.054 123.002 120.300 -0.586 0.000 2.364 91 Y HA 0.730 5.265 4.550 -0.025 0.000 0.340 91 Y C -1.241 174.253 175.900 -0.677 0.000 0.975 91 Y CA -1.003 56.760 58.100 -0.562 0.000 1.089 91 Y CB 1.030 39.322 38.460 -0.281 0.000 1.192 91 Y HN 0.649 nan 8.280 nan 0.000 0.454 92 A N 2.308 124.813 122.820 -0.526 0.000 2.387 92 A HA 0.685 4.990 4.320 -0.025 0.000 0.298 92 A C 1.300 178.656 177.584 -0.380 0.000 1.165 92 A CA -0.534 51.204 52.037 -0.498 0.000 0.814 92 A CB 0.662 19.440 19.000 -0.370 0.000 1.357 92 A HN 1.209 nan 8.150 nan 0.000 0.443 93 G N -1.050 107.479 108.800 -0.452 0.000 2.513 93 G HA2 -0.191 3.753 3.960 -0.025 0.000 0.219 93 G HA3 -0.191 3.753 3.960 -0.025 0.000 0.219 93 G C 0.544 174.913 174.900 -0.885 0.000 1.160 93 G CA 2.002 46.693 45.100 -0.682 0.000 0.767 93 G HN 0.688 nan 8.290 nan 0.000 0.571 94 Y N 0.074 120.309 120.300 -0.108 0.000 2.738 94 Y HA 0.438 4.972 4.550 -0.025 0.000 0.249 94 Y C 0.639 176.494 175.900 -0.076 0.000 1.157 94 Y CA -0.272 57.780 58.100 -0.079 0.000 1.189 94 Y CB 0.336 38.759 38.460 -0.062 0.000 1.262 94 Y HN 0.329 nan 8.280 nan 0.000 0.554 95 S N -0.203 115.476 115.700 -0.036 0.000 2.615 95 S HA 0.951 5.406 4.470 -0.025 0.000 0.269 95 S C -1.030 173.488 174.600 -0.136 0.000 1.161 95 S CA -0.419 57.751 58.200 -0.049 0.000 0.817 95 S CB 1.963 65.151 63.200 -0.021 0.000 1.131 95 S HN 0.366 nan 8.310 nan 0.000 0.467 96 A N 0.182 122.925 122.820 -0.129 0.000 2.609 96 A HA 0.917 5.222 4.320 -0.025 0.000 0.291 96 A C -0.648 176.827 177.584 -0.181 0.000 1.096 96 A CA -0.464 51.431 52.037 -0.236 0.000 0.684 96 A CB 1.422 20.240 19.000 -0.303 0.000 1.282 96 A HN 1.438 nan 8.150 nan 0.000 0.412 97 T N 0.089 114.490 114.554 -0.256 0.000 2.933 97 T HA 0.721 5.055 4.350 -0.025 0.000 0.305 97 T C -1.681 172.882 174.700 -0.230 0.000 1.092 97 T CA -0.231 61.807 62.100 -0.102 0.000 1.008 97 T CB 0.402 69.289 68.868 0.032 0.000 1.102 97 T HN 0.475 nan 8.240 nan 0.000 0.469 98 F N 1.387 121.344 119.950 0.012 0.000 2.556 98 F HA 0.707 5.220 4.527 -0.023 0.000 0.327 98 F C 1.220 177.045 175.800 0.041 0.000 1.059 98 F CA -0.568 57.442 58.000 0.016 0.000 0.953 98 F CB 1.735 40.722 39.000 -0.021 0.000 1.227 98 F HN 0.742 nan 8.300 nan 0.000 0.478 99 G N 0.284 109.241 108.800 0.261 0.000 2.588 99 G HA2 0.232 4.177 3.960 -0.025 0.000 0.278 99 G HA3 0.232 4.177 3.960 -0.025 0.000 0.278 99 G C 0.380 175.422 174.900 0.236 0.000 1.307 99 G CA -0.388 44.832 45.100 0.199 0.000 1.016 99 G HN 0.632 nan 8.290 nan 0.000 0.503 100 Q N -0.352 119.563 119.800 0.192 0.000 2.451 100 Q HA 0.254 4.579 4.340 -0.025 0.000 0.206 100 Q C 0.792 176.914 176.000 0.204 0.000 0.947 100 Q CA 0.929 56.836 55.803 0.174 0.000 0.937 100 Q CB -0.311 28.502 28.738 0.125 0.000 1.025 100 Q HN 1.827 nan 8.270 nan 0.000 0.511 101 G N 0.316 109.260 108.800 0.239 0.000 2.719 101 G HA2 -0.137 3.808 3.960 -0.025 0.000 0.686 101 G HA3 -0.137 3.808 3.960 -0.025 0.000 0.686 101 G C -0.945 174.021 174.900 0.110 0.000 1.201 101 G CA -0.245 44.932 45.100 0.130 0.000 0.768 101 G HN 0.202 nan 8.290 nan 0.000 0.629 102 T N 1.793 116.410 114.554 0.104 0.000 2.840 102 T HA 0.564 4.899 4.350 -0.025 0.000 0.287 102 T C 0.406 175.197 174.700 0.152 0.000 0.991 102 T CA -0.612 61.579 62.100 0.151 0.000 0.964 102 T CB 1.418 70.409 68.868 0.206 0.000 0.954 102 T HN 0.736 nan 8.240 nan 0.000 0.438 103 R N 2.968 123.547 120.500 0.132 0.000 2.254 103 R HA 0.553 4.878 4.340 -0.025 0.000 0.318 103 R C -0.969 175.454 176.300 0.205 0.000 1.031 103 R CA -0.405 55.784 56.100 0.149 0.000 0.905 103 R CB 0.510 30.881 30.300 0.119 0.000 1.050 103 R HN 0.397 nan 8.270 nan 0.000 0.456 104 V N 5.356 125.435 119.914 0.276 0.000 2.350 104 V HA 0.203 4.308 4.120 -0.025 0.000 0.276 104 V C -0.248 176.099 176.094 0.422 0.000 1.028 104 V CA -0.495 61.996 62.300 0.318 0.000 0.860 104 V CB 1.069 33.072 31.823 0.301 0.000 0.990 104 V HN 0.869 nan 8.190 nan 0.000 0.453 105 E N 4.990 125.414 120.200 0.373 0.000 2.281 105 E HA 0.714 5.049 4.350 -0.025 0.000 0.262 105 E C -0.822 175.861 176.600 0.139 0.000 0.933 105 E CA -0.973 55.587 56.400 0.267 0.000 0.809 105 E CB 1.740 31.603 29.700 0.272 0.000 1.242 105 E HN 0.488 nan 8.360 nan 0.000 0.418 106 I N 1.459 121.847 120.570 -0.304 0.000 2.471 106 I HA 0.151 4.306 4.170 -0.025 0.000 0.286 106 I C 0.567 176.592 176.117 -0.153 0.000 1.079 106 I CA -0.455 60.530 61.300 -0.526 0.000 1.398 106 I CB 0.543 38.090 38.000 -0.754 0.000 1.403 106 I HN 0.440 nan 8.210 nan 0.000 0.530 107 K N 7.109 127.481 120.400 -0.048 0.000 2.218 107 K HA 0.474 4.779 4.320 -0.025 0.000 0.276 107 K C -0.290 176.145 176.600 -0.276 0.000 1.022 107 K CA -0.423 55.836 56.287 -0.046 0.000 0.946 107 K CB 0.841 33.396 32.500 0.092 0.000 1.000 107 K HN 0.731 nan 8.250 nan 0.000 0.468 108 R N -0.164 120.007 120.500 -0.548 0.000 2.810 108 R HA 0.305 4.630 4.340 -0.025 0.000 0.266 108 R C -1.012 175.140 176.300 -0.247 0.000 1.061 108 R CA -0.999 54.838 56.100 -0.437 0.000 0.943 108 R CB 0.326 30.305 30.300 -0.535 0.000 1.237 108 R HN 0.572 nan 8.270 nan 0.000 0.459 109 T N -0.830 113.669 114.554 -0.091 0.000 2.900 109 T HA 0.233 4.568 4.350 -0.025 0.000 0.307 109 T C 0.594 175.397 174.700 0.172 0.000 1.065 109 T CA -0.754 61.374 62.100 0.046 0.000 1.105 109 T CB 0.803 69.692 68.868 0.034 0.000 0.979 109 T HN 0.332 nan 8.240 nan 0.000 0.544 110 V N 2.223 122.276 119.914 0.231 0.000 2.540 110 V HA 0.423 4.528 4.120 -0.025 0.000 0.297 110 V C 0.783 177.036 176.094 0.265 0.000 1.024 110 V CA 0.192 62.675 62.300 0.305 0.000 1.105 110 V CB -0.384 31.560 31.823 0.202 0.000 0.938 110 V HN 1.228 nan 8.190 nan 0.000 0.482 111 A N 4.990 128.017 122.820 0.346 0.000 2.353 111 A HA 0.826 5.131 4.320 -0.025 0.000 0.299 111 A C 0.088 177.811 177.584 0.233 0.000 1.089 111 A CA -0.238 51.946 52.037 0.246 0.000 0.736 111 A CB 1.198 20.325 19.000 0.212 0.000 1.195 111 A HN 1.289 nan 8.150 nan 0.000 0.447 112 A N 4.350 127.257 122.820 0.146 0.000 2.462 112 A HA 0.634 4.939 4.320 -0.025 0.000 0.243 112 A C -2.121 175.441 177.584 -0.037 0.000 1.076 112 A CA -0.998 51.065 52.037 0.043 0.000 0.773 112 A CB -0.374 18.656 19.000 0.051 0.000 1.010 112 A HN 0.614 nan 8.150 nan 0.000 0.493 113 P HA 0.207 nan 4.420 nan 0.000 0.278 113 P C -0.483 176.773 177.300 -0.072 0.000 1.238 113 P CA -0.215 62.836 63.100 -0.081 0.000 0.794 113 P CB 0.979 32.477 31.700 -0.338 0.000 0.955 114 S N 0.759 116.455 115.700 -0.007 0.000 2.499 114 S HA 0.342 4.797 4.470 -0.025 0.000 0.279 114 S C 0.065 174.517 174.600 -0.247 0.000 1.219 114 S CA -0.526 57.596 58.200 -0.130 0.000 1.062 114 S CB 0.397 63.613 63.200 0.026 0.000 0.978 114 S HN 0.191 nan 8.310 nan 0.000 0.489 115 V N 4.647 124.261 119.914 -0.499 0.000 2.459 115 V HA 0.621 4.726 4.120 -0.025 0.000 0.295 115 V C -0.904 174.762 176.094 -0.713 0.000 1.029 115 V CA -0.596 61.454 62.300 -0.417 0.000 0.874 115 V CB 0.757 32.414 31.823 -0.276 0.000 0.985 115 V HN 0.772 nan 8.190 nan 0.000 0.438 116 F N 3.988 123.877 119.950 -0.103 0.000 2.578 116 F HA 0.657 5.173 4.527 -0.018 0.000 0.311 116 F C -0.278 175.324 175.800 -0.329 0.000 1.094 116 F CA -0.565 57.289 58.000 -0.243 0.000 0.923 116 F CB 1.988 40.810 39.000 -0.296 0.000 1.230 116 F HN 0.335 nan 8.300 nan 0.000 0.450 117 I N 2.439 122.877 120.570 -0.220 0.000 2.562 117 I HA 0.612 4.767 4.170 -0.025 0.000 0.301 117 I C -1.662 174.230 176.117 -0.376 0.000 1.003 117 I CA -0.723 60.522 61.300 -0.092 0.000 1.127 117 I CB 1.389 39.501 38.000 0.187 0.000 1.304 117 I HN 0.462 nan 8.210 nan 0.000 0.446 118 F N 7.280 127.357 119.950 0.212 0.000 2.507 118 F HA 0.520 5.042 4.527 -0.008 0.000 0.328 118 F C -2.193 173.540 175.800 -0.112 0.000 1.136 118 F CA -2.143 55.872 58.000 0.024 0.000 0.930 118 F CB 1.331 40.347 39.000 0.027 0.000 1.166 118 F HN 0.251 nan 8.300 nan 0.000 0.436 119 P HA 0.205 nan 4.420 nan 0.000 0.274 119 P C -2.618 174.540 177.300 -0.237 0.000 1.246 119 P CA -1.363 61.359 63.100 -0.629 0.000 0.795 119 P CB 0.153 31.216 31.700 -1.062 0.000 1.006 120 P HA 0.050 nan 4.420 nan 0.000 0.272 120 P C -0.053 177.144 177.300 -0.172 0.000 1.230 120 P CA -0.008 62.943 63.100 -0.248 0.000 0.788 120 P CB 0.289 31.719 31.700 -0.450 0.000 0.949 121 S N 0.161 115.784 115.700 -0.129 0.000 2.601 121 S HA 0.147 4.602 4.470 -0.025 0.000 0.271 121 S C 0.755 175.315 174.600 -0.067 0.000 1.305 121 S CA -0.411 57.739 58.200 -0.084 0.000 1.022 121 S CB 0.491 63.648 63.200 -0.073 0.000 0.940 121 S HN 0.288 nan 8.310 nan 0.000 0.525 122 D N 0.876 121.256 120.400 -0.033 0.000 2.144 122 D HA -0.115 4.510 4.640 -0.025 0.000 0.199 122 D C 1.723 178.011 176.300 -0.020 0.000 0.984 122 D CA 1.396 55.390 54.000 -0.011 0.000 0.834 122 D CB -0.254 40.548 40.800 0.003 0.000 0.955 122 D HN 0.865 nan 8.370 nan 0.000 0.465 123 E N 0.391 120.573 120.200 -0.029 0.000 2.085 123 E HA -0.243 4.092 4.350 -0.025 0.000 0.194 123 E C 1.968 178.545 176.600 -0.038 0.000 0.994 123 E CA 0.958 57.340 56.400 -0.029 0.000 0.801 123 E CB 0.037 29.717 29.700 -0.033 0.000 0.743 123 E HN 0.282 nan 8.360 nan 0.000 0.453 124 Q N 0.235 120.002 119.800 -0.056 0.000 2.124 124 Q HA -0.154 4.170 4.340 -0.025 0.000 0.202 124 Q C 2.442 178.406 176.000 -0.061 0.000 0.977 124 Q CA 1.044 56.807 55.803 -0.067 0.000 0.850 124 Q CB -0.036 28.644 28.738 -0.096 0.000 0.901 124 Q HN 0.379 nan 8.270 nan 0.000 0.429 125 L N 0.514 121.703 121.223 -0.057 0.000 2.081 125 L HA -0.242 4.083 4.340 -0.025 0.000 0.212 125 L C 2.301 179.165 176.870 -0.009 0.000 1.080 125 L CA 1.416 56.238 54.840 -0.030 0.000 0.754 125 L CB -0.470 41.594 42.059 0.008 0.000 0.893 125 L HN 0.166 nan 8.230 nan 0.000 0.433 126 K N 0.042 120.436 120.400 -0.010 0.000 2.209 126 K HA -0.132 4.173 4.320 -0.025 0.000 0.204 126 K C 2.282 178.877 176.600 -0.009 0.000 1.048 126 K CA 1.548 57.831 56.287 -0.005 0.000 0.940 126 K CB -0.187 32.309 32.500 -0.006 0.000 0.729 126 K HN 0.405 nan 8.250 nan 0.000 0.451 127 S N -0.422 115.268 115.700 -0.018 0.000 2.481 127 S HA 0.009 4.463 4.470 -0.025 0.000 0.231 127 S C 1.504 176.095 174.600 -0.016 0.000 0.996 127 S CA 0.801 58.990 58.200 -0.019 0.000 0.942 127 S CB 0.055 63.238 63.200 -0.028 0.000 0.768 127 S HN 0.448 nan 8.310 nan 0.000 0.520 128 G N -0.611 108.181 108.800 -0.013 0.000 2.163 128 G HA2 -0.139 3.806 3.960 -0.025 0.000 0.213 128 G HA3 -0.139 3.806 3.960 -0.025 0.000 0.213 128 G C 0.109 175.003 174.900 -0.011 0.000 0.991 128 G CA 0.089 45.186 45.100 -0.005 0.000 0.653 128 G HN 0.717 nan 8.290 nan 0.000 0.518 129 T N -0.075 114.459 114.554 -0.033 0.000 2.903 129 T HA 0.796 5.130 4.350 -0.025 0.000 0.299 129 T C -0.480 174.154 174.700 -0.110 0.000 1.093 129 T CA 0.371 62.439 62.100 -0.054 0.000 1.002 129 T CB 2.011 70.849 68.868 -0.050 0.000 1.127 129 T HN 1.509 nan 8.240 nan 0.000 0.488 130 A N 1.634 124.357 122.820 -0.163 0.000 2.335 130 A HA 0.738 5.043 4.320 -0.025 0.000 0.304 130 A C -0.427 176.988 177.584 -0.281 0.000 1.118 130 A CA -0.648 51.193 52.037 -0.326 0.000 0.757 130 A CB 1.074 19.705 19.000 -0.615 0.000 1.188 130 A HN 0.632 nan 8.150 nan 0.000 0.460 131 S N 1.135 116.685 115.700 -0.250 0.000 2.449 131 S HA 0.555 5.010 4.470 -0.025 0.000 0.310 131 S C -0.315 174.180 174.600 -0.175 0.000 1.096 131 S CA -0.489 57.599 58.200 -0.187 0.000 1.095 131 S CB 1.355 64.484 63.200 -0.118 0.000 1.007 131 S HN 0.601 nan 8.310 nan 0.000 0.474 132 V N 4.017 123.822 119.914 -0.182 0.000 2.398 132 V HA 0.490 4.595 4.120 -0.025 0.000 0.286 132 V C -0.200 175.941 176.094 0.078 0.000 1.026 132 V CA -0.649 61.624 62.300 -0.043 0.000 0.868 132 V CB 1.486 33.269 31.823 -0.067 0.000 0.982 132 V HN 0.650 nan 8.190 nan 0.000 0.443 133 V N 3.887 124.010 119.914 0.348 0.000 2.513 133 V HA 0.436 4.541 4.120 -0.025 0.000 0.299 133 V C -0.221 176.277 176.094 0.674 0.000 1.035 133 V CA -0.492 62.096 62.300 0.479 0.000 0.889 133 V CB 1.880 33.905 31.823 0.337 0.000 0.988 133 V HN 1.018 nan 8.190 nan 0.000 0.440 134 c N 6.916 125.892 118.600 0.626 0.000 2.345 134 c HA 0.789 5.344 4.570 -0.025 0.000 0.323 134 c C -0.595 173.678 174.090 0.306 0.000 1.276 134 c CA -0.649 55.881 56.329 0.335 0.000 1.543 134 c CB 0.315 42.806 42.510 -0.032 0.000 2.211 134 c HN 0.842 nan 8.230 nan 0.000 0.493 135 L N 6.832 128.247 121.223 0.320 0.000 2.307 135 L HA 0.786 5.111 4.340 -0.025 0.000 0.284 135 L C -1.282 175.757 176.870 0.282 0.000 1.023 135 L CA -0.116 54.935 54.840 0.351 0.000 0.810 135 L CB 1.339 43.691 42.059 0.490 0.000 1.231 135 L HN 0.594 nan 8.230 nan 0.000 0.423 136 L N 5.174 126.543 121.223 0.243 0.000 2.295 136 L HA 0.510 4.835 4.340 -0.025 0.000 0.281 136 L C -0.416 176.687 176.870 0.387 0.000 1.018 136 L CA -0.059 54.894 54.840 0.188 0.000 0.841 136 L CB 1.026 43.076 42.059 -0.014 0.000 1.218 136 L HN 0.671 nan 8.230 nan 0.000 0.424 137 N N 2.573 121.488 118.700 0.357 0.000 2.430 137 N HA 0.359 5.083 4.740 -0.025 0.000 0.292 137 N C -0.543 175.147 175.510 0.299 0.000 1.051 137 N CA -0.278 52.973 53.050 0.336 0.000 0.917 137 N CB 0.767 39.468 38.487 0.357 0.000 1.164 137 N HN 0.391 nan 8.380 nan 0.000 0.484 138 N N 1.746 120.554 118.700 0.180 0.000 2.629 138 N HA -0.233 4.492 4.740 -0.025 0.000 0.278 138 N C -1.407 174.187 175.510 0.140 0.000 1.102 138 N CA 1.005 54.104 53.050 0.080 0.000 0.759 138 N CB -1.375 37.158 38.487 0.076 0.000 0.911 138 N HN 0.480 nan 8.380 nan 0.000 0.553 139 F N -1.131 118.865 119.950 0.077 0.000 2.598 139 F HA 0.842 5.353 4.527 -0.026 0.000 0.327 139 F C -0.579 175.372 175.800 0.252 0.000 1.057 139 F CA -1.407 56.614 58.000 0.035 0.000 0.957 139 F CB 1.509 40.355 39.000 -0.258 0.000 1.278 139 F HN 0.061 nan 8.300 nan 0.000 0.484 140 Y N 2.044 122.573 120.300 0.383 0.000 2.436 140 Y HA 0.489 5.023 4.550 -0.027 0.000 0.327 140 Y C -2.984 173.225 175.900 0.515 0.000 1.138 140 Y CA -2.137 56.201 58.100 0.397 0.000 1.042 140 Y CB 2.389 40.975 38.460 0.210 0.000 1.302 140 Y HN 0.539 nan 8.280 nan 0.000 0.439 141 P HA 0.193 nan 4.420 nan 0.000 0.279 141 P C 0.151 177.399 177.300 -0.087 0.000 1.282 141 P CA -0.116 62.478 63.100 -0.843 0.000 0.788 141 P CB 1.178 32.500 31.700 -0.631 0.000 1.139 142 R N -0.111 120.195 120.500 -0.325 0.000 2.120 142 R HA -0.087 4.238 4.340 -0.025 0.000 0.234 142 R C 0.442 176.784 176.300 0.070 0.000 1.123 142 R CA 0.988 56.878 56.100 -0.349 0.000 0.975 142 R CB -0.164 29.581 30.300 -0.924 0.000 0.866 142 R HN 0.512 nan 8.270 nan 0.000 0.446 143 E N 0.897 121.088 120.200 -0.014 0.000 2.417 143 E HA 0.249 4.584 4.350 -0.025 0.000 0.261 143 E C -0.762 175.869 176.600 0.050 0.000 1.000 143 E CA 0.309 56.703 56.400 -0.010 0.000 0.919 143 E CB 1.079 30.733 29.700 -0.077 0.000 0.955 143 E HN 0.331 nan 8.360 nan 0.000 0.455 144 A N 3.043 125.871 122.820 0.013 0.000 2.604 144 A HA 0.559 4.864 4.320 -0.025 0.000 0.295 144 A C -1.032 176.511 177.584 -0.068 0.000 1.067 144 A CA -0.932 51.078 52.037 -0.045 0.000 0.683 144 A CB 1.707 20.548 19.000 -0.266 0.000 1.281 144 A HN 0.474 nan 8.150 nan 0.000 0.407 145 K N 1.376 121.724 120.400 -0.087 0.000 2.376 145 K HA 0.659 4.964 4.320 -0.025 0.000 0.257 145 K C -1.694 174.839 176.600 -0.112 0.000 0.939 145 K CA -0.424 55.818 56.287 -0.075 0.000 0.809 145 K CB 1.758 34.222 32.500 -0.061 0.000 1.121 145 K HN 0.485 nan 8.250 nan 0.000 0.425 146 V N 4.216 124.066 119.914 -0.106 0.000 2.384 146 V HA 0.286 4.391 4.120 -0.025 0.000 0.287 146 V C -0.596 175.396 176.094 -0.171 0.000 1.020 146 V CA -0.746 61.442 62.300 -0.188 0.000 0.850 146 V CB 1.366 33.074 31.823 -0.192 0.000 0.987 146 V HN 0.777 nan 8.190 nan 0.000 0.436 147 Q N 3.318 122.982 119.800 -0.227 0.000 2.333 147 Q HA 0.479 4.804 4.340 -0.025 0.000 0.267 147 Q C -1.672 174.216 176.000 -0.186 0.000 1.012 147 Q CA -0.379 55.351 55.803 -0.122 0.000 0.824 147 Q CB 1.677 30.371 28.738 -0.072 0.000 1.290 147 Q HN 0.704 nan 8.270 nan 0.000 0.449 148 W N 3.334 124.635 121.300 0.003 0.000 2.390 148 W HA 0.480 5.123 4.660 -0.029 0.000 0.312 148 W C -0.308 176.196 176.519 -0.025 0.000 1.123 148 W CA -0.513 56.838 57.345 0.010 0.000 1.202 148 W CB 1.284 30.769 29.460 0.041 0.000 1.251 148 W HN 0.321 nan 8.180 nan 0.000 0.511 149 K N 2.497 123.023 120.400 0.209 0.000 2.426 149 K HA 0.617 4.922 4.320 -0.025 0.000 0.254 149 K C -1.374 175.201 176.600 -0.042 0.000 0.936 149 K CA -0.978 55.333 56.287 0.040 0.000 0.801 149 K CB 2.436 34.921 32.500 -0.024 0.000 1.139 149 K HN 0.138 nan 8.250 nan 0.000 0.424 150 V N 3.176 122.982 119.914 -0.179 0.000 2.409 150 V HA 0.129 4.234 4.120 -0.025 0.000 0.290 150 V C -0.499 175.329 176.094 -0.443 0.000 1.017 150 V CA -0.648 61.383 62.300 -0.447 0.000 0.841 150 V CB 1.287 32.836 31.823 -0.458 0.000 1.003 150 V HN 0.875 nan 8.190 nan 0.000 0.426 151 D N 3.918 124.078 120.400 -0.401 0.000 2.772 151 D HA -0.228 4.397 4.640 -0.025 0.000 0.233 151 D C 1.083 177.289 176.300 -0.157 0.000 1.143 151 D CA 1.405 55.266 54.000 -0.232 0.000 0.700 151 D CB -1.027 39.686 40.800 -0.144 0.000 1.076 151 D HN 0.953 nan 8.370 nan 0.000 0.430 152 N N -2.581 116.030 118.700 -0.148 0.000 2.936 152 N HA -0.274 4.451 4.740 -0.025 0.000 0.236 152 N C -0.099 175.360 175.510 -0.085 0.000 0.930 152 N CA 1.110 54.101 53.050 -0.098 0.000 0.966 152 N CB -0.726 37.718 38.487 -0.073 0.000 1.090 152 N HN 0.472 nan 8.380 nan 0.000 0.592 153 A N 1.171 123.925 122.820 -0.109 0.000 2.290 153 A HA 0.615 4.920 4.320 -0.025 0.000 0.310 153 A C 0.495 178.042 177.584 -0.062 0.000 1.202 153 A CA -0.435 51.551 52.037 -0.085 0.000 0.837 153 A CB 0.680 19.618 19.000 -0.104 0.000 1.139 153 A HN 0.257 nan 8.150 nan 0.000 0.509 154 L N 2.654 123.860 121.223 -0.028 0.000 2.455 154 L HA 0.112 4.437 4.340 -0.025 0.000 0.272 154 L C 0.250 177.131 176.870 0.019 0.000 1.174 154 L CA -0.238 54.606 54.840 0.006 0.000 0.869 154 L CB 0.220 42.284 42.059 0.007 0.000 1.130 154 L HN 0.644 nan 8.230 nan 0.000 0.474 155 Q N 2.349 122.188 119.800 0.065 0.000 2.222 155 Q HA 0.573 4.898 4.340 -0.025 0.000 0.252 155 Q C -0.839 175.210 176.000 0.081 0.000 0.926 155 Q CA -0.346 55.498 55.803 0.068 0.000 0.899 155 Q CB 2.230 31.029 28.738 0.103 0.000 1.250 155 Q HN 0.608 nan 8.270 nan 0.000 0.441 156 S N -0.791 114.942 115.700 0.055 0.000 2.533 156 S HA 0.592 5.047 4.470 -0.025 0.000 0.271 156 S C 0.384 175.008 174.600 0.040 0.000 1.143 156 S CA -0.089 58.144 58.200 0.055 0.000 0.891 156 S CB 1.801 65.026 63.200 0.041 0.000 1.105 156 S HN 0.839 nan 8.310 nan 0.000 0.468 157 G N 2.526 111.352 108.800 0.043 0.000 2.212 157 G HA2 -0.299 3.645 3.960 -0.025 0.000 0.266 157 G HA3 -0.299 3.645 3.960 -0.025 0.000 0.266 157 G C 0.273 175.185 174.900 0.019 0.000 0.978 157 G CA 0.612 45.731 45.100 0.031 0.000 0.632 157 G HN 0.850 nan 8.290 nan 0.000 0.537 158 N N 0.283 118.988 118.700 0.009 0.000 2.273 158 N HA 0.336 5.061 4.740 -0.025 0.000 0.231 158 N C 0.310 175.784 175.510 -0.060 0.000 1.134 158 N CA 0.680 53.716 53.050 -0.024 0.000 0.856 158 N CB 0.267 38.734 38.487 -0.033 0.000 1.068 158 N HN 0.952 nan 8.380 nan 0.000 0.510 159 S N -1.017 114.677 115.700 -0.011 0.000 2.548 159 S HA 0.583 5.038 4.470 -0.025 0.000 0.286 159 S C -0.889 173.751 174.600 0.066 0.000 1.098 159 S CA -0.764 57.440 58.200 0.007 0.000 0.930 159 S CB 2.424 65.672 63.200 0.080 0.000 1.070 159 S HN 0.146 nan 8.310 nan 0.000 0.480 160 Q N 0.666 120.514 119.800 0.079 0.000 2.397 160 Q HA 0.502 4.827 4.340 -0.025 0.000 0.275 160 Q C -1.226 174.848 176.000 0.124 0.000 1.090 160 Q CA -0.685 55.169 55.803 0.085 0.000 0.809 160 Q CB 2.665 31.436 28.738 0.054 0.000 1.362 160 Q HN 0.753 nan 8.270 nan 0.000 0.431 161 E N 0.638 120.908 120.200 0.116 0.000 2.227 161 E HA 0.569 4.904 4.350 -0.025 0.000 0.268 161 E C -1.272 175.392 176.600 0.106 0.000 0.907 161 E CA -0.557 55.920 56.400 0.128 0.000 0.786 161 E CB 2.383 32.156 29.700 0.121 0.000 1.191 161 E HN 0.301 nan 8.360 nan 0.000 0.411 162 S N 1.355 117.125 115.700 0.116 0.000 2.571 162 S HA 0.500 4.955 4.470 -0.025 0.000 0.284 162 S C -1.334 173.339 174.600 0.121 0.000 1.128 162 S CA -0.606 57.654 58.200 0.101 0.000 0.970 162 S CB 1.188 64.440 63.200 0.086 0.000 1.039 162 S HN 0.233 nan 8.310 nan 0.000 0.485 163 V N 4.016 123.998 119.914 0.113 0.000 2.604 163 V HA 0.557 4.662 4.120 -0.025 0.000 0.305 163 V C 0.667 176.838 176.094 0.127 0.000 1.043 163 V CA -0.832 61.551 62.300 0.137 0.000 0.888 163 V CB 1.764 33.663 31.823 0.126 0.000 0.995 163 V HN 1.014 nan 8.190 nan 0.000 0.429 164 T N 1.041 115.674 114.554 0.130 0.000 2.813 164 T HA 0.322 4.657 4.350 -0.025 0.000 0.297 164 T C 0.068 174.849 174.700 0.134 0.000 1.036 164 T CA -0.632 61.526 62.100 0.096 0.000 1.044 164 T CB 0.758 69.656 68.868 0.050 0.000 0.993 164 T HN 0.608 nan 8.240 nan 0.000 0.535 165 E N 0.790 121.033 120.200 0.071 0.000 2.392 165 E HA 0.038 4.373 4.350 -0.025 0.000 0.259 165 E C 0.275 176.826 176.600 -0.083 0.000 1.108 165 E CA -0.193 56.242 56.400 0.058 0.000 0.916 165 E CB 0.500 30.210 29.700 0.017 0.000 0.989 165 E HN 0.711 nan 8.360 nan 0.000 0.432 166 Q N 1.582 121.255 119.800 -0.212 0.000 2.263 166 Q HA -0.105 4.220 4.340 -0.025 0.000 0.289 166 Q C -0.599 175.203 176.000 -0.330 0.000 1.061 166 Q CA 0.275 55.713 55.803 -0.607 0.000 0.927 166 Q CB 0.330 28.767 28.738 -0.503 0.000 1.154 166 Q HN 0.322 nan 8.270 nan 0.000 0.378 167 D N 1.330 121.533 120.400 -0.329 0.000 2.458 167 D HA -0.056 4.569 4.640 -0.025 0.000 0.243 167 D C 0.890 177.105 176.300 -0.141 0.000 1.146 167 D CA 0.605 54.494 54.000 -0.184 0.000 0.877 167 D CB 0.846 41.551 40.800 -0.158 0.000 1.176 167 D HN 0.595 nan 8.370 nan 0.000 0.461 168 S N 3.047 118.698 115.700 -0.081 0.000 2.447 168 S HA -0.149 4.306 4.470 -0.025 0.000 0.233 168 S C 1.371 175.963 174.600 -0.015 0.000 1.006 168 S CA 0.706 58.886 58.200 -0.033 0.000 0.957 168 S CB -0.004 63.195 63.200 -0.002 0.000 0.773 168 S HN 0.487 nan 8.310 nan 0.000 0.507 169 K N 1.426 121.803 120.400 -0.038 0.000 2.078 169 K HA 0.044 4.349 4.320 -0.025 0.000 0.203 169 K C 1.244 177.810 176.600 -0.056 0.000 1.043 169 K CA 1.280 57.545 56.287 -0.036 0.000 0.960 169 K CB -0.129 32.352 32.500 -0.031 0.000 0.761 169 K HN 0.564 nan 8.250 nan 0.000 0.448 170 D N -1.081 119.273 120.400 -0.076 0.000 2.398 170 D HA 0.087 4.712 4.640 -0.025 0.000 0.210 170 D C -0.226 175.991 176.300 -0.138 0.000 1.094 170 D CA -0.124 53.822 54.000 -0.089 0.000 0.839 170 D CB 0.648 41.411 40.800 -0.062 0.000 0.963 170 D HN -0.095 nan 8.370 nan 0.000 0.506 171 S N -0.905 114.689 115.700 -0.177 0.000 3.476 171 S HA -0.201 4.253 4.470 -0.025 0.000 0.309 171 S C 0.629 175.057 174.600 -0.287 0.000 1.222 171 S CA 1.138 59.182 58.200 -0.259 0.000 0.922 171 S CB -2.618 60.410 63.200 -0.287 0.000 1.023 171 S HN 0.849 nan 8.310 nan 0.000 0.591 172 T N -1.511 112.894 114.554 -0.248 0.000 2.897 172 T HA 0.757 5.092 4.350 -0.025 0.000 0.278 172 T C -0.303 174.113 174.700 -0.472 0.000 0.981 172 T CA -0.620 61.358 62.100 -0.202 0.000 0.973 172 T CB 1.046 69.861 68.868 -0.089 0.000 1.092 172 T HN 0.177 nan 8.240 nan 0.000 0.543 173 Y N -0.868 119.212 120.300 -0.368 0.000 2.562 173 Y HA 0.657 5.190 4.550 -0.027 0.000 0.343 173 Y C 0.454 175.946 175.900 -0.679 0.000 1.025 173 Y CA -0.861 56.927 58.100 -0.520 0.000 1.082 173 Y CB 2.683 40.736 38.460 -0.679 0.000 1.264 173 Y HN 0.742 nan 8.280 nan 0.000 0.478 174 S N 1.852 117.463 115.700 -0.149 0.000 2.570 174 S HA 0.739 5.194 4.470 -0.025 0.000 0.286 174 S C -1.729 173.009 174.600 0.231 0.000 1.099 174 S CA -0.766 57.475 58.200 0.068 0.000 0.913 174 S CB 1.813 65.070 63.200 0.094 0.000 1.085 174 S HN 0.566 nan 8.310 nan 0.000 0.480 175 L N 1.423 122.882 121.223 0.394 0.000 2.445 175 L HA 0.793 5.117 4.340 -0.025 0.000 0.262 175 L C -0.999 176.022 176.870 0.251 0.000 0.974 175 L CA -0.159 54.875 54.840 0.323 0.000 0.822 175 L CB 2.146 44.453 42.059 0.414 0.000 1.339 175 L HN 0.659 nan 8.230 nan 0.000 0.409 176 S N 1.995 117.818 115.700 0.205 0.000 2.502 176 S HA 0.658 5.113 4.470 -0.025 0.000 0.304 176 S C -1.138 173.591 174.600 0.215 0.000 1.097 176 S CA -0.388 57.937 58.200 0.208 0.000 1.045 176 S CB 1.641 64.943 63.200 0.170 0.000 1.019 176 S HN 0.665 nan 8.310 nan 0.000 0.481 177 S N 3.144 119.012 115.700 0.279 0.000 2.519 177 S HA 0.682 5.137 4.470 -0.025 0.000 0.309 177 S C -0.955 173.920 174.600 0.458 0.000 1.100 177 S CA -0.383 58.032 58.200 0.359 0.000 1.059 177 S CB 1.096 64.533 63.200 0.396 0.000 1.008 177 S HN 0.712 nan 8.310 nan 0.000 0.478 178 T N 5.248 119.968 114.554 0.277 0.000 2.786 178 T HA 0.436 4.771 4.350 -0.025 0.000 0.283 178 T C -0.819 173.819 174.700 -0.105 0.000 0.992 178 T CA -0.395 61.770 62.100 0.109 0.000 0.954 178 T CB 1.007 69.908 68.868 0.055 0.000 0.934 178 T HN 0.566 nan 8.240 nan 0.000 0.440 179 L N 4.084 125.031 121.223 -0.461 0.000 2.264 179 L HA 0.557 4.882 4.340 -0.025 0.000 0.289 179 L C -0.217 176.438 176.870 -0.358 0.000 1.044 179 L CA 0.215 54.654 54.840 -0.668 0.000 0.807 179 L CB 0.964 42.150 42.059 -1.456 0.000 1.192 179 L HN 0.561 nan 8.230 nan 0.000 0.425 180 T N 6.629 121.055 114.554 -0.213 0.000 2.779 180 T HA 0.686 5.021 4.350 -0.025 0.000 0.280 180 T C -0.480 174.166 174.700 -0.089 0.000 0.987 180 T CA -0.266 61.753 62.100 -0.135 0.000 0.966 180 T CB 0.749 69.565 68.868 -0.086 0.000 0.933 180 T HN 0.425 nan 8.240 nan 0.000 0.442 181 L N 2.017 123.200 121.223 -0.067 0.000 2.371 181 L HA 0.639 4.964 4.340 -0.025 0.000 0.262 181 L C 0.599 177.477 176.870 0.014 0.000 1.006 181 L CA -1.189 53.656 54.840 0.010 0.000 0.818 181 L CB 2.082 44.200 42.059 0.098 0.000 1.354 181 L HN 0.660 nan 8.230 nan 0.000 0.415 182 S N -0.165 115.564 115.700 0.048 0.000 2.593 182 S HA 0.150 4.605 4.470 -0.025 0.000 0.269 182 S C 0.908 175.558 174.600 0.082 0.000 1.334 182 S CA -0.363 57.864 58.200 0.044 0.000 1.015 182 S CB 1.164 64.391 63.200 0.045 0.000 0.912 182 S HN 0.791 nan 8.310 nan 0.000 0.541 183 K N 1.253 121.692 120.400 0.066 0.000 2.044 183 K HA -0.189 4.116 4.320 -0.025 0.000 0.210 183 K C 2.198 178.880 176.600 0.137 0.000 1.049 183 K CA 1.538 57.888 56.287 0.105 0.000 0.927 183 K CB -0.963 31.575 32.500 0.063 0.000 0.713 183 K HN 0.794 nan 8.250 nan 0.000 0.443 184 A N 1.349 124.221 122.820 0.086 0.000 1.883 184 A HA -0.234 4.071 4.320 -0.025 0.000 0.217 184 A C 1.897 179.524 177.584 0.073 0.000 1.186 184 A CA 2.207 54.282 52.037 0.063 0.000 0.624 184 A CB -0.838 18.186 19.000 0.039 0.000 0.822 184 A HN 0.602 nan 8.150 nan 0.000 0.444 185 D N -2.124 118.344 120.400 0.113 0.000 2.117 185 D HA -0.183 4.442 4.640 -0.025 0.000 0.198 185 D C 1.739 178.202 176.300 0.272 0.000 0.982 185 D CA 1.458 55.556 54.000 0.162 0.000 0.828 185 D CB -0.313 40.596 40.800 0.181 0.000 0.967 185 D HN 0.487 nan 8.370 nan 0.000 0.464 186 Y N 1.473 121.866 120.300 0.155 0.000 2.114 186 Y HA -0.112 4.425 4.550 -0.021 0.000 0.284 186 Y C 1.962 177.988 175.900 0.211 0.000 1.143 186 Y CA 2.002 60.220 58.100 0.197 0.000 1.135 186 Y CB -0.359 38.120 38.460 0.031 0.000 0.980 186 Y HN 0.024 nan 8.280 nan 0.000 0.499 187 E N -0.157 120.062 120.200 0.032 0.000 2.338 187 E HA -0.177 4.158 4.350 -0.025 0.000 0.197 187 E C 2.017 178.562 176.600 -0.092 0.000 1.007 187 E CA 0.638 56.994 56.400 -0.072 0.000 0.849 187 E CB -0.063 29.651 29.700 0.023 0.000 0.774 187 E HN 0.418 nan 8.360 nan 0.000 0.506 188 K N -0.004 120.326 120.400 -0.117 0.000 2.228 188 K HA -0.038 4.267 4.320 -0.025 0.000 0.202 188 K C 0.472 176.803 176.600 -0.448 0.000 1.051 188 K CA 0.622 56.734 56.287 -0.292 0.000 0.960 188 K CB 0.294 32.556 32.500 -0.397 0.000 0.743 188 K HN 0.141 nan 8.250 nan 0.000 0.458 189 H N -1.147 117.906 119.070 -0.029 0.000 2.651 189 H HA 0.150 4.690 4.556 -0.026 0.000 0.353 189 H C 0.347 175.617 175.328 -0.097 0.000 1.178 189 H CA -0.359 55.630 56.048 -0.099 0.000 1.224 189 H CB 2.213 31.858 29.762 -0.196 0.000 1.702 189 H HN -0.189 nan 8.280 nan 0.000 0.550 190 K N 0.252 120.636 120.400 -0.026 0.000 2.266 190 K HA 0.142 4.447 4.320 -0.025 0.000 0.209 190 K C -0.011 176.540 176.600 -0.082 0.000 1.065 190 K CA 0.130 56.403 56.287 -0.023 0.000 0.946 190 K CB 0.553 33.040 32.500 -0.021 0.000 1.069 190 K HN 0.224 nan 8.250 nan 0.000 0.472 191 V N 2.174 121.941 119.914 -0.245 0.000 2.432 191 V HA 0.345 4.450 4.120 -0.025 0.000 0.275 191 V C -1.520 174.237 176.094 -0.562 0.000 1.043 191 V CA -0.546 61.588 62.300 -0.276 0.000 0.925 191 V CB 0.567 32.291 31.823 -0.165 0.000 0.985 191 V HN 0.217 nan 8.190 nan 0.000 0.466 192 Y N 5.035 125.091 120.300 -0.407 0.000 2.328 192 Y HA 0.776 5.313 4.550 -0.023 0.000 0.336 192 Y C 0.328 176.089 175.900 -0.232 0.000 0.960 192 Y CA -0.240 57.638 58.100 -0.371 0.000 1.134 192 Y CB 2.039 40.087 38.460 -0.686 0.000 1.166 192 Y HN 0.807 nan 8.280 nan 0.000 0.464 193 A N 1.796 124.670 122.820 0.090 0.000 2.475 193 A HA 0.678 4.983 4.320 -0.025 0.000 0.301 193 A C -1.581 176.002 177.584 -0.002 0.000 1.059 193 A CA -0.744 51.318 52.037 0.042 0.000 0.710 193 A CB 1.195 20.169 19.000 -0.042 0.000 1.288 193 A HN 0.829 nan 8.150 nan 0.000 0.408 194 c N 1.719 120.176 118.600 -0.238 0.000 2.301 194 c HA 0.705 5.260 4.570 -0.025 0.000 0.323 194 c C -0.219 173.656 174.090 -0.358 0.000 1.265 194 c CA -0.304 55.654 56.329 -0.618 0.000 1.503 194 c CB -0.373 41.642 42.510 -0.825 0.000 2.195 194 c HN 0.893 nan 8.230 nan 0.000 0.477 195 E N 4.788 124.801 120.200 -0.312 0.000 2.113 195 E HA 0.578 4.913 4.350 -0.025 0.000 0.273 195 E C -1.208 175.266 176.600 -0.209 0.000 0.924 195 E CA -0.320 55.956 56.400 -0.206 0.000 0.764 195 E CB 1.319 30.935 29.700 -0.140 0.000 1.104 195 E HN 0.650 nan 8.360 nan 0.000 0.406 196 V N 3.926 123.726 119.914 -0.190 0.000 2.483 196 V HA 0.436 4.541 4.120 -0.025 0.000 0.295 196 V C 0.047 176.064 176.094 -0.128 0.000 1.035 196 V CA -0.551 61.641 62.300 -0.180 0.000 0.896 196 V CB 1.756 33.451 31.823 -0.213 0.000 0.986 196 V HN 0.845 nan 8.190 nan 0.000 0.447 197 T N 1.180 115.671 114.554 -0.106 0.000 2.861 197 T HA 0.793 5.128 4.350 -0.025 0.000 0.287 197 T C -0.955 173.730 174.700 -0.025 0.000 1.003 197 T CA -0.720 61.342 62.100 -0.064 0.000 0.977 197 T CB 1.817 70.647 68.868 -0.064 0.000 0.996 197 T HN 0.907 nan 8.240 nan 0.000 0.448 198 H N 0.049 119.044 119.070 -0.125 0.000 3.037 198 H HA 0.361 4.903 4.556 -0.024 0.000 0.336 198 H C 0.746 176.032 175.328 -0.069 0.000 1.323 198 H CA -0.573 55.400 56.048 -0.125 0.000 1.159 198 H CB 2.048 31.700 29.762 -0.183 0.000 1.882 198 H HN 0.651 nan 8.280 nan 0.000 0.535 199 Q N 1.907 121.352 119.800 -0.592 0.000 2.181 199 Q HA -0.088 4.237 4.340 -0.025 0.000 0.205 199 Q C 1.531 177.489 176.000 -0.069 0.000 0.980 199 Q CA 1.838 57.460 55.803 -0.301 0.000 0.862 199 Q CB -0.328 28.207 28.738 -0.338 0.000 0.905 199 Q HN 0.881 nan 8.270 nan 0.000 0.429 200 G N 0.071 108.958 108.800 0.145 0.000 2.559 200 G HA2 0.008 3.953 3.960 -0.025 0.000 0.216 200 G HA3 0.008 3.953 3.960 -0.025 0.000 0.216 200 G C 0.363 175.344 174.900 0.134 0.000 1.126 200 G CA 0.097 45.339 45.100 0.237 0.000 0.778 200 G HN 0.160 nan 8.290 nan 0.000 0.543 201 L N 0.608 121.889 121.223 0.097 0.000 2.325 201 L HA 0.339 4.664 4.340 -0.025 0.000 0.278 201 L C 1.285 178.160 176.870 0.009 0.000 1.023 201 L CA -0.541 54.321 54.840 0.037 0.000 0.811 201 L CB 2.238 44.307 42.059 0.017 0.000 1.249 201 L HN 0.086 nan 8.230 nan 0.000 0.431 202 S N -1.066 114.634 115.700 0.000 0.000 2.517 202 S HA 0.133 4.588 4.470 -0.025 0.000 0.214 202 S C 0.454 175.044 174.600 -0.016 0.000 0.991 202 S CA -0.016 58.179 58.200 -0.007 0.000 0.906 202 S CB 0.124 63.322 63.200 -0.004 0.000 0.789 202 S HN 0.647 nan 8.310 nan 0.000 0.513 203 S N 0.960 116.648 115.700 -0.021 0.000 2.540 203 S HA 0.734 5.189 4.470 -0.025 0.000 0.275 203 S C -3.492 171.084 174.600 -0.040 0.000 1.123 203 S CA -1.480 56.702 58.200 -0.029 0.000 0.907 203 S CB 1.158 64.340 63.200 -0.029 0.000 1.081 203 S HN 0.020 nan 8.310 nan 0.000 0.476 204 P HA 0.326 nan 4.420 nan 0.000 0.271 204 P C -1.039 176.216 177.300 -0.075 0.000 1.216 204 P CA -0.516 62.546 63.100 -0.063 0.000 0.776 204 P CB 0.511 32.173 31.700 -0.064 0.000 0.881 205 V N 3.647 123.504 119.914 -0.096 0.000 2.350 205 V HA 0.265 4.370 4.120 -0.025 0.000 0.276 205 V C 0.225 176.242 176.094 -0.128 0.000 1.028 205 V CA -0.040 62.193 62.300 -0.111 0.000 0.860 205 V CB 1.062 32.806 31.823 -0.131 0.000 0.990 205 V HN 0.542 nan 8.190 nan 0.000 0.453 206 T N 5.800 120.287 114.554 -0.111 0.000 2.779 206 T HA 0.475 4.810 4.350 -0.025 0.000 0.280 206 T C -0.309 174.331 174.700 -0.100 0.000 0.987 206 T CA -0.806 61.226 62.100 -0.112 0.000 0.966 206 T CB 1.140 69.955 68.868 -0.089 0.000 0.933 206 T HN 0.361 nan 8.240 nan 0.000 0.442 207 K N 2.604 122.940 120.400 -0.107 0.000 2.244 207 K HA 0.704 5.009 4.320 -0.025 0.000 0.260 207 K C -0.172 176.428 176.600 -0.001 0.000 0.951 207 K CA -0.590 55.659 56.287 -0.063 0.000 0.826 207 K CB 1.988 34.434 32.500 -0.091 0.000 1.108 207 K HN 0.813 nan 8.250 nan 0.000 0.433 208 S N 1.533 117.264 115.700 0.052 0.000 2.651 208 S HA 0.864 5.319 4.470 -0.025 0.000 0.279 208 S C -0.882 173.846 174.600 0.214 0.000 1.148 208 S CA -0.843 57.405 58.200 0.081 0.000 0.837 208 S CB 1.370 64.569 63.200 -0.002 0.000 1.138 208 S HN 0.480 nan 8.310 nan 0.000 0.478 209 F N -0.946 119.088 119.950 0.140 0.000 2.668 209 F HA 0.756 5.269 4.527 -0.023 0.000 0.309 209 F C -1.720 174.189 175.800 0.182 0.000 1.117 209 F CA -1.090 56.995 58.000 0.142 0.000 0.951 209 F CB 0.769 39.858 39.000 0.148 0.000 1.323 209 F HN 0.586 nan 8.300 nan 0.000 0.451 210 N N 1.417 120.300 118.700 0.307 0.000 2.408 210 N HA 0.360 5.085 4.740 -0.025 0.000 0.280 210 N C -1.152 174.585 175.510 0.378 0.000 1.002 210 N CA -1.007 52.169 53.050 0.210 0.000 0.907 210 N CB 1.676 40.240 38.487 0.128 0.000 1.161 210 N HN 0.697 nan 8.380 nan 0.000 0.488 211 R N 1.769 122.473 120.500 0.340 0.000 2.538 211 R HA 0.148 4.473 4.340 -0.025 0.000 0.282 211 R C 0.652 177.062 176.300 0.185 0.000 1.009 211 R CA 1.062 57.348 56.100 0.310 0.000 1.063 211 R CB -0.180 30.149 30.300 0.049 0.000 0.945 211 R HN 0.879 nan 8.270 nan 0.000 0.414 212 G N 1.062 109.969 108.800 0.178 0.000 2.143 212 G HA2 -0.297 3.648 3.960 -0.025 0.000 0.248 212 G HA3 -0.297 3.648 3.960 -0.025 0.000 0.248 212 G C 0.293 175.256 174.900 0.105 0.000 0.991 212 G CA 0.904 46.073 45.100 0.115 0.000 0.689 212 G HN 1.361 nan 8.290 nan 0.000 0.522 213 E N 0.000 120.283 120.200 0.138 0.000 2.725 213 E HA 0.000 4.335 4.350 -0.025 0.000 0.291 213 E CA 0.000 56.471 56.400 0.119 0.000 0.976 213 E CB 0.000 29.751 29.700 0.084 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440