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 1zlu_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 G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.088 176.094 -0.010 0.000 1.182 2 V CA 0.000 62.282 62.300 -0.029 0.000 1.235 2 V CB 0.000 31.779 31.823 -0.074 0.000 1.184 3 V N 4.140 124.050 119.914 -0.007 0.000 2.532 3 V HA 0.691 4.809 4.120 -0.003 0.000 0.295 3 V C 0.058 176.153 176.094 0.002 0.000 1.041 3 V CA -0.643 61.663 62.300 0.011 0.000 0.926 3 V CB 1.938 33.774 31.823 0.021 0.000 0.992 3 V HN 0.711 nan 8.190 nan 0.000 0.457 4 M N 3.649 123.259 119.600 0.016 0.000 2.243 4 M HA 0.488 4.966 4.480 -0.003 0.000 0.324 4 M C -0.578 175.748 176.300 0.043 0.000 1.031 4 M CA -0.185 55.121 55.300 0.009 0.000 0.949 4 M CB 1.865 34.460 32.600 -0.008 0.000 1.615 4 M HN 0.835 nan 8.290 nan 0.000 0.430 5 T N 1.214 115.799 114.554 0.051 0.000 3.009 5 T HA 0.471 4.819 4.350 -0.003 0.000 0.346 5 T C -0.021 174.737 174.700 0.096 0.000 1.092 5 T CA -0.771 61.372 62.100 0.073 0.000 1.080 5 T CB 1.037 69.945 68.868 0.065 0.000 1.037 5 T HN 0.536 nan 8.240 nan 0.000 0.487 6 Q N 1.912 121.782 119.800 0.117 0.000 2.474 6 Q HA 0.497 4.836 4.340 -0.003 0.000 0.256 6 Q C 0.284 176.365 176.000 0.134 0.000 1.048 6 Q CA -0.155 55.742 55.803 0.157 0.000 0.922 6 Q CB 0.601 29.454 28.738 0.193 0.000 1.288 6 Q HN 0.893 nan 8.270 nan 0.000 0.484 7 S N 0.236 116.023 115.700 0.145 0.000 2.556 7 S HA 0.505 4.974 4.470 -0.003 0.000 0.280 7 S C -2.868 171.797 174.600 0.108 0.000 1.141 7 S CA -1.284 56.983 58.200 0.110 0.000 0.883 7 S CB 1.566 64.819 63.200 0.089 0.000 1.103 7 S HN 0.378 nan 8.310 nan 0.000 0.453 8 P HA 0.403 nan 4.420 nan 0.000 0.296 8 P C 0.417 177.772 177.300 0.091 0.000 1.295 8 P CA -0.250 62.898 63.100 0.079 0.000 0.754 8 P CB 0.378 32.119 31.700 0.068 0.000 1.311 9 S N -2.433 113.314 115.700 0.077 0.000 2.499 9 S HA 0.103 4.571 4.470 -0.003 0.000 0.225 9 S C 0.426 175.075 174.600 0.081 0.000 1.050 9 S CA 0.617 58.864 58.200 0.079 0.000 0.928 9 S CB -0.071 63.166 63.200 0.061 0.000 0.803 9 S HN 0.509 nan 8.310 nan 0.000 0.506 10 T N 1.987 116.586 114.554 0.075 0.000 2.840 10 T HA 0.554 4.902 4.350 -0.003 0.000 0.287 10 T C -1.219 173.541 174.700 0.099 0.000 0.991 10 T CA -0.294 61.860 62.100 0.089 0.000 0.964 10 T CB 1.735 70.641 68.868 0.063 0.000 0.954 10 T HN 0.089 nan 8.240 nan 0.000 0.438 11 L N 2.671 123.968 121.223 0.123 0.000 2.325 11 L HA 0.640 4.978 4.340 -0.003 0.000 0.281 11 L C -0.399 176.571 176.870 0.167 0.000 1.004 11 L CA -0.346 54.563 54.840 0.116 0.000 0.823 11 L CB 1.386 43.495 42.059 0.084 0.000 1.236 11 L HN 0.560 nan 8.230 nan 0.000 0.415 12 S N 3.486 119.290 115.700 0.172 0.000 2.437 12 S HA 0.907 5.375 4.470 -0.003 0.000 0.305 12 S C -0.284 174.432 174.600 0.194 0.000 1.109 12 S CA -0.281 58.058 58.200 0.233 0.000 1.099 12 S CB 1.671 65.031 63.200 0.265 0.000 1.004 12 S HN 0.797 nan 8.310 nan 0.000 0.475 13 A N 2.790 125.761 122.820 0.252 0.000 2.594 13 A HA 0.913 5.231 4.320 -0.003 0.000 0.307 13 A C -1.038 176.720 177.584 0.290 0.000 1.203 13 A CA -0.755 51.402 52.037 0.200 0.000 0.644 13 A CB 0.880 19.951 19.000 0.117 0.000 1.349 13 A HN 0.631 nan 8.150 nan 0.000 0.510 14 S N -1.014 114.826 115.700 0.233 0.000 2.634 14 S HA 0.620 5.088 4.470 -0.003 0.000 0.296 14 S C -0.428 174.330 174.600 0.264 0.000 1.104 14 S CA -0.616 57.726 58.200 0.238 0.000 0.920 14 S CB 1.545 64.810 63.200 0.108 0.000 1.111 14 S HN 0.978 nan 8.310 nan 0.000 0.493 15 V N 1.718 121.795 119.914 0.272 0.000 2.720 15 V HA 0.362 4.481 4.120 -0.003 0.000 0.307 15 V C 1.518 177.668 176.094 0.094 0.000 1.071 15 V CA 1.550 63.971 62.300 0.201 0.000 1.199 15 V CB -0.194 31.738 31.823 0.182 0.000 0.900 15 V HN 1.403 nan 8.190 nan 0.000 0.494 16 G N 3.102 111.929 108.800 0.044 0.000 2.176 16 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.232 16 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.232 16 G C -0.137 174.755 174.900 -0.013 0.000 0.986 16 G CA 0.059 45.164 45.100 0.010 0.000 0.643 16 G HN 0.679 nan 8.290 nan 0.000 0.522 17 D N 0.669 121.058 120.400 -0.019 0.000 2.253 17 D HA 0.623 5.262 4.640 -0.003 0.000 0.249 17 D C 0.264 176.521 176.300 -0.073 0.000 1.049 17 D CA 0.267 54.248 54.000 -0.031 0.000 0.929 17 D CB 1.261 42.053 40.800 -0.012 0.000 1.176 17 D HN 0.007 nan 8.370 nan 0.000 0.437 18 T N 1.272 115.785 114.554 -0.068 0.000 2.799 18 T HA 0.629 4.977 4.350 -0.003 0.000 0.286 18 T C 0.027 174.673 174.700 -0.091 0.000 0.973 18 T CA -0.388 61.655 62.100 -0.094 0.000 1.035 18 T CB 0.263 69.082 68.868 -0.082 0.000 0.932 18 T HN 0.273 nan 8.240 nan 0.000 0.469 19 I N 0.149 120.644 120.570 -0.126 0.000 2.994 19 I HA 0.824 4.993 4.170 -0.003 0.000 0.306 19 I C -0.360 175.671 176.117 -0.143 0.000 1.195 19 I CA -1.020 60.212 61.300 -0.113 0.000 1.001 19 I CB 2.520 40.455 38.000 -0.108 0.000 1.244 19 I HN 0.571 nan 8.210 nan 0.000 0.437 20 T N 1.092 115.579 114.554 -0.111 0.000 2.916 20 T HA 0.790 5.139 4.350 -0.003 0.000 0.298 20 T C -0.788 173.859 174.700 -0.088 0.000 1.031 20 T CA -0.468 61.559 62.100 -0.121 0.000 0.993 20 T CB 1.313 70.136 68.868 -0.076 0.000 1.045 20 T HN 0.568 nan 8.240 nan 0.000 0.454 21 I N 2.843 123.339 120.570 -0.124 0.000 2.354 21 I HA 0.357 4.525 4.170 -0.003 0.000 0.292 21 I C 0.617 176.811 176.117 0.128 0.000 0.989 21 I CA -0.543 60.752 61.300 -0.010 0.000 1.188 21 I CB 1.903 39.883 38.000 -0.034 0.000 1.342 21 I HN 0.710 nan 8.210 nan 0.000 0.457 22 T N 4.301 118.964 114.554 0.181 0.000 2.904 22 T HA 0.221 4.570 4.350 -0.003 0.000 0.290 22 T C -0.548 174.361 174.700 0.349 0.000 1.018 22 T CA -0.332 61.914 62.100 0.244 0.000 1.075 22 T CB 1.075 70.040 68.868 0.162 0.000 0.986 22 T HN 0.671 nan 8.240 nan 0.000 0.523 23 c N 4.180 123.005 118.600 0.376 0.000 2.442 23 c HA 0.532 5.100 4.570 -0.003 0.000 0.335 23 c C -0.269 173.961 174.090 0.233 0.000 1.134 23 c CA -0.827 55.655 56.329 0.255 0.000 1.344 23 c CB -0.192 42.385 42.510 0.112 0.000 1.956 23 c HN 0.905 nan 8.230 nan 0.000 0.438 24 R N 3.622 124.216 120.500 0.158 0.000 2.428 24 R HA 0.719 5.057 4.340 -0.003 0.000 0.294 24 R C -0.198 176.160 176.300 0.095 0.000 1.000 24 R CA -0.193 55.997 56.100 0.150 0.000 0.960 24 R CB 1.718 32.081 30.300 0.103 0.000 1.076 24 R HN 0.820 nan 8.270 nan 0.000 0.475 25 A N 1.119 124.005 122.820 0.110 0.000 2.288 25 A HA 0.239 4.557 4.320 -0.003 0.000 0.320 25 A C 1.153 178.749 177.584 0.020 0.000 1.217 25 A CA -0.584 51.468 52.037 0.026 0.000 0.840 25 A CB 1.266 20.267 19.000 0.002 0.000 1.179 25 A HN 0.904 nan 8.150 nan 0.000 0.504 26 S N 2.608 118.305 115.700 -0.005 0.000 2.365 26 S HA -0.199 4.270 4.470 -0.003 0.000 0.225 26 S C 0.755 175.352 174.600 -0.005 0.000 1.039 26 S CA 1.900 60.100 58.200 -0.001 0.000 1.033 26 S CB -0.492 62.705 63.200 -0.005 0.000 0.887 26 S HN 0.828 nan 8.310 nan 0.000 0.447 27 Q N 0.530 120.314 119.800 -0.026 0.000 2.572 27 Q HA 0.679 5.017 4.340 -0.003 0.000 0.284 27 Q C -0.502 175.484 176.000 -0.022 0.000 1.091 27 Q CA -0.801 54.991 55.803 -0.018 0.000 0.840 27 Q CB 0.731 29.457 28.738 -0.020 0.000 1.433 27 Q HN 0.122 nan 8.270 nan 0.000 0.471 28 S N 0.576 116.276 115.700 -0.000 0.000 2.544 28 S HA 0.129 4.598 4.470 -0.003 0.000 0.290 28 S C 0.433 175.036 174.600 0.005 0.000 1.276 28 S CA -0.343 57.871 58.200 0.024 0.000 1.075 28 S CB -0.329 62.886 63.200 0.026 0.000 0.849 28 S HN 0.641 nan 8.310 nan 0.000 0.494 29 I N 1.600 122.197 120.570 0.045 0.000 3.856 29 I HA 0.408 4.576 4.170 -0.003 0.000 0.330 29 I C 0.534 176.758 176.117 0.178 0.000 1.546 29 I CA -0.527 60.796 61.300 0.038 0.000 1.132 29 I CB -0.411 37.466 38.000 -0.205 0.000 1.157 29 I HN 0.716 nan 8.210 nan 0.000 0.440 30 E N 2.107 122.377 120.200 0.116 0.000 3.428 30 E HA -0.353 3.996 4.350 -0.003 0.000 0.443 30 E C 0.632 177.257 176.600 0.041 0.000 1.604 30 E CA 2.870 59.278 56.400 0.013 0.000 1.328 30 E CB -1.165 28.474 29.700 -0.102 0.000 1.408 30 E HN 0.721 nan 8.360 nan 0.000 0.437 31 T N -3.093 111.338 114.554 -0.205 0.000 3.442 31 T HA 0.372 4.720 4.350 -0.003 0.000 0.295 31 T C -0.626 173.978 174.700 -0.160 0.000 1.007 31 T CA -0.390 61.682 62.100 -0.046 0.000 0.962 31 T CB -0.587 68.201 68.868 -0.134 0.000 1.187 31 T HN 0.365 nan 8.240 nan 0.000 0.490 32 W N 2.063 123.334 121.300 -0.049 0.000 1.603 32 W HA 0.628 5.286 4.660 -0.003 0.000 0.392 32 W C -0.140 176.130 176.519 -0.415 0.000 0.661 32 W CA -1.195 55.897 57.345 -0.422 0.000 2.021 32 W CB 0.146 29.285 29.460 -0.536 0.000 1.759 32 W HN 0.301 nan 8.180 nan 0.000 0.334 33 L N 1.737 122.974 121.223 0.023 0.000 2.365 33 L HA 0.915 5.254 4.340 -0.003 0.000 0.273 33 L C -0.305 176.660 176.870 0.159 0.000 1.000 33 L CA -0.614 54.173 54.840 -0.089 0.000 0.819 33 L CB 1.368 43.036 42.059 -0.651 0.000 1.284 33 L HN 0.047 nan 8.230 nan 0.000 0.418 34 A N 3.430 126.266 122.820 0.026 0.000 2.380 34 A HA 0.770 5.088 4.320 -0.003 0.000 0.315 34 A C -2.006 175.342 177.584 -0.392 0.000 1.101 34 A CA -0.515 51.453 52.037 -0.116 0.000 0.771 34 A CB 0.869 19.700 19.000 -0.281 0.000 1.287 34 A HN 0.763 nan 8.150 nan 0.000 0.436 35 W N -0.555 120.623 121.300 -0.203 0.000 2.647 35 W HA 0.712 5.370 4.660 -0.003 0.000 0.353 35 W C -1.101 175.242 176.519 -0.294 0.000 1.080 35 W CA 0.122 57.397 57.345 -0.116 0.000 1.208 35 W CB 1.357 30.813 29.460 -0.008 0.000 1.396 35 W HN 0.595 nan 8.180 nan 0.000 0.573 36 Y N 0.445 121.033 120.300 0.480 0.000 2.544 36 Y HA 0.306 4.854 4.550 -0.003 0.000 0.342 36 Y C -0.318 175.755 175.900 0.289 0.000 1.062 36 Y CA -1.383 56.909 58.100 0.320 0.000 1.023 36 Y CB 2.112 40.753 38.460 0.302 0.000 1.308 36 Y HN 0.298 nan 8.280 nan 0.000 0.457 37 Q N 2.294 122.255 119.800 0.269 0.000 2.309 37 Q HA 0.530 4.868 4.340 -0.003 0.000 0.264 37 Q C -1.600 174.414 176.000 0.022 0.000 1.008 37 Q CA -0.892 54.868 55.803 -0.071 0.000 0.853 37 Q CB 2.284 30.945 28.738 -0.129 0.000 1.314 37 Q HN 0.816 nan 8.270 nan 0.000 0.448 38 Q N 2.550 122.317 119.800 -0.054 0.000 2.271 38 Q HA 0.370 4.708 4.340 -0.003 0.000 0.268 38 Q C -1.740 174.246 176.000 -0.024 0.000 1.021 38 Q CA -0.674 55.148 55.803 0.031 0.000 0.802 38 Q CB 1.688 30.534 28.738 0.181 0.000 1.282 38 Q HN 0.362 nan 8.270 nan 0.000 0.431 39 K N 3.403 123.803 120.400 -0.002 0.000 2.110 39 K HA 0.475 4.793 4.320 -0.003 0.000 0.263 39 K C -2.569 174.045 176.600 0.024 0.000 0.975 39 K CA -1.961 54.331 56.287 0.009 0.000 0.895 39 K CB 1.001 33.516 32.500 0.024 0.000 1.060 39 K HN 0.364 nan 8.250 nan 0.000 0.448 40 P HA -0.060 nan 4.420 nan 0.000 0.257 40 P C 0.293 177.612 177.300 0.031 0.000 1.162 40 P CA 1.201 64.324 63.100 0.038 0.000 0.762 40 P CB 0.266 31.996 31.700 0.049 0.000 0.753 41 G N 1.780 110.593 108.800 0.023 0.000 2.175 41 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.265 41 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.265 41 G C 0.224 175.129 174.900 0.010 0.000 0.979 41 G CA 0.123 45.231 45.100 0.015 0.000 0.663 41 G HN 0.506 nan 8.290 nan 0.000 0.533 42 K N -0.181 120.225 120.400 0.010 0.000 2.258 42 K HA 0.807 5.126 4.320 -0.003 0.000 0.236 42 K C 0.385 176.981 176.600 -0.006 0.000 1.008 42 K CA -0.138 56.154 56.287 0.008 0.000 0.869 42 K CB 1.663 34.175 32.500 0.020 0.000 1.171 42 K HN 0.567 nan 8.250 nan 0.000 0.447 43 A N 2.044 124.859 122.820 -0.008 0.000 2.354 43 A HA 0.439 4.757 4.320 -0.003 0.000 0.269 43 A C -2.182 175.394 177.584 -0.013 0.000 1.109 43 A CA -1.174 50.847 52.037 -0.026 0.000 0.800 43 A CB -0.463 18.523 19.000 -0.024 0.000 1.045 43 A HN 0.306 nan 8.150 nan 0.000 0.489 44 P HA 0.215 nan 4.420 nan 0.000 0.269 44 P C -0.882 176.467 177.300 0.082 0.000 1.209 44 P CA 0.141 63.246 63.100 0.008 0.000 0.776 44 P CB 0.393 32.010 31.700 -0.138 0.000 0.876 45 K N 1.884 122.387 120.400 0.172 0.000 2.345 45 K HA 0.509 4.827 4.320 -0.003 0.000 0.255 45 K C -0.703 176.099 176.600 0.337 0.000 0.934 45 K CA -1.302 55.113 56.287 0.213 0.000 0.801 45 K CB 1.243 33.808 32.500 0.108 0.000 1.137 45 K HN 0.129 nan 8.250 nan 0.000 0.424 46 L N 4.347 125.779 121.223 0.348 0.000 2.615 46 L HA -0.012 4.327 4.340 -0.003 0.000 0.271 46 L C 0.063 176.926 176.870 -0.012 0.000 1.183 46 L CA 0.506 55.371 54.840 0.043 0.000 0.933 46 L CB -0.163 41.918 42.059 0.037 0.000 1.199 46 L HN 0.905 nan 8.230 nan 0.000 0.487 47 L N 5.072 126.246 121.223 -0.082 0.000 2.276 47 L HA 0.300 4.639 4.340 -0.003 0.000 0.194 47 L C 0.403 177.253 176.870 -0.034 0.000 1.099 47 L CA 0.237 55.015 54.840 -0.104 0.000 0.800 47 L CB 0.096 42.025 42.059 -0.217 0.000 0.994 47 L HN 0.483 nan 8.230 nan 0.000 0.475 48 I N -1.020 119.570 120.570 0.033 0.000 2.608 48 I HA 0.276 4.444 4.170 -0.003 0.000 0.295 48 I C -1.214 174.995 176.117 0.153 0.000 1.049 48 I CA -0.796 60.560 61.300 0.094 0.000 1.063 48 I CB 2.247 40.372 38.000 0.208 0.000 1.248 48 I HN 0.001 nan 8.210 nan 0.000 0.424 49 Y N 2.383 122.702 120.300 0.032 0.000 2.609 49 Y HA 0.549 5.097 4.550 -0.003 0.000 0.342 49 Y C 0.219 176.212 175.900 0.156 0.000 1.058 49 Y CA -2.079 56.044 58.100 0.038 0.000 1.055 49 Y CB 1.015 39.420 38.460 -0.091 0.000 1.292 49 Y HN 0.586 nan 8.280 nan 0.000 0.476 50 K N 1.503 122.186 120.400 0.473 0.000 3.069 50 K HA -0.218 4.100 4.320 -0.003 0.000 0.267 50 K C 0.680 177.364 176.600 0.141 0.000 1.082 50 K CA 1.420 57.893 56.287 0.310 0.000 0.782 50 K CB -1.528 31.098 32.500 0.211 0.000 1.230 50 K HN 2.027 nan 8.250 nan 0.000 0.488 51 A N -2.492 120.459 122.820 0.218 0.000 4.109 51 A HA -0.317 4.001 4.320 -0.003 0.000 0.250 51 A C 1.151 178.873 177.584 0.230 0.000 0.772 51 A CA 2.571 54.788 52.037 0.300 0.000 1.320 51 A CB -2.246 16.984 19.000 0.384 0.000 1.076 51 A HN 1.566 nan 8.150 nan 0.000 0.723 52 S N -2.574 113.170 115.700 0.073 0.000 2.904 52 S HA 0.404 4.873 4.470 -0.003 0.000 0.260 52 S C 0.089 174.633 174.600 -0.093 0.000 1.000 52 S CA 0.996 59.208 58.200 0.020 0.000 1.274 52 S CB 0.025 63.233 63.200 0.013 0.000 1.196 52 S HN 0.914 nan 8.310 nan 0.000 0.678 53 T N 3.791 118.193 114.554 -0.254 0.000 2.729 53 T HA 0.529 4.877 4.350 -0.003 0.000 0.296 53 T C -0.408 174.061 174.700 -0.385 0.000 0.928 53 T CA -0.153 61.700 62.100 -0.411 0.000 1.045 53 T CB 0.395 68.806 68.868 -0.760 0.000 0.902 53 T HN 0.203 nan 8.240 nan 0.000 0.500 54 L N 4.098 125.223 121.223 -0.162 0.000 2.426 54 L HA 0.318 4.656 4.340 -0.003 0.000 0.271 54 L C 0.764 177.634 176.870 0.000 0.000 1.169 54 L CA 0.351 55.159 54.840 -0.054 0.000 0.836 54 L CB 0.363 42.424 42.059 0.003 0.000 1.112 54 L HN 0.465 nan 8.230 nan 0.000 0.465 55 K N 0.893 121.348 120.400 0.092 0.000 2.168 55 K HA 0.222 4.540 4.320 -0.003 0.000 0.258 55 K C -0.485 176.176 176.600 0.102 0.000 1.010 55 K CA -0.570 55.821 56.287 0.174 0.000 0.929 55 K CB 0.698 33.298 32.500 0.166 0.000 0.998 55 K HN 0.641 nan 8.250 nan 0.000 0.479 56 T N 1.285 115.898 114.554 0.098 0.000 2.871 56 T HA 0.147 4.496 4.350 -0.003 0.000 0.296 56 T C 0.804 175.541 174.700 0.062 0.000 0.998 56 T CA 0.808 62.950 62.100 0.070 0.000 1.162 56 T CB 0.377 69.281 68.868 0.060 0.000 0.947 56 T HN 0.834 nan 8.240 nan 0.000 0.536 57 G N 2.097 110.933 108.800 0.059 0.000 2.160 57 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.244 57 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.244 57 G C 0.002 174.949 174.900 0.077 0.000 1.022 57 G CA -0.216 44.922 45.100 0.063 0.000 0.741 57 G HN 0.791 nan 8.290 nan 0.000 0.508 58 V N 2.097 122.061 119.914 0.083 0.000 2.472 58 V HA 0.551 4.669 4.120 -0.003 0.000 0.290 58 V C -1.023 175.170 176.094 0.165 0.000 1.037 58 V CA -1.505 60.864 62.300 0.115 0.000 0.908 58 V CB 1.645 33.500 31.823 0.053 0.000 0.985 58 V HN 0.290 nan 8.190 nan 0.000 0.454 59 P HA 0.094 nan 4.420 nan 0.000 0.269 59 P C 0.415 177.836 177.300 0.202 0.000 1.209 59 P CA -0.071 63.137 63.100 0.180 0.000 0.776 59 P CB 0.763 32.554 31.700 0.153 0.000 0.876 60 S N 1.304 117.052 115.700 0.080 0.000 2.577 60 S HA 0.008 4.476 4.470 -0.003 0.000 0.219 60 S C 1.367 175.950 174.600 -0.027 0.000 0.962 60 S CA -0.453 57.778 58.200 0.051 0.000 0.921 60 S CB -0.536 62.678 63.200 0.023 0.000 0.789 60 S HN 0.550 nan 8.310 nan 0.000 0.497 61 R N 0.074 120.503 120.500 -0.118 0.000 2.293 61 R HA 0.122 4.460 4.340 -0.003 0.000 0.219 61 R C -0.164 175.923 176.300 -0.353 0.000 1.091 61 R CA 0.437 56.386 56.100 -0.252 0.000 1.004 61 R CB -0.658 29.437 30.300 -0.342 0.000 0.865 61 R HN 0.410 nan 8.270 nan 0.000 0.469 62 F N 1.440 121.333 119.950 -0.095 0.000 2.370 62 F HA 0.366 4.892 4.527 -0.003 0.000 0.324 62 F C 0.461 176.185 175.800 -0.126 0.000 1.116 62 F CA -0.064 57.854 58.000 -0.137 0.000 1.123 62 F CB 1.532 40.467 39.000 -0.108 0.000 1.238 62 F HN 0.105 nan 8.300 nan 0.000 0.536 63 S N -0.350 115.387 115.700 0.061 0.000 2.715 63 S HA 0.557 5.025 4.470 -0.003 0.000 0.290 63 S C -0.924 173.637 174.600 -0.064 0.000 1.008 63 S CA -1.099 57.099 58.200 -0.004 0.000 0.850 63 S CB 0.618 63.808 63.200 -0.016 0.000 1.059 63 S HN 0.997 nan 8.310 nan 0.000 0.455 64 G N 0.443 109.240 108.800 -0.005 0.000 2.454 64 G HA2 0.831 4.789 3.960 -0.003 0.000 0.329 64 G HA3 0.831 4.789 3.960 -0.003 0.000 0.329 64 G C -0.457 174.491 174.900 0.080 0.000 1.177 64 G CA -0.337 44.811 45.100 0.080 0.000 0.951 64 G HN 1.603 nan 8.290 nan 0.000 0.485 65 S N -1.316 114.451 115.700 0.111 0.000 2.705 65 S HA 0.946 5.414 4.470 -0.003 0.000 0.280 65 S C -0.103 174.497 174.600 0.002 0.000 1.174 65 S CA -0.235 57.984 58.200 0.032 0.000 0.823 65 S CB 1.544 64.735 63.200 -0.015 0.000 1.162 65 S HN 2.552 nan 8.310 nan 0.000 0.487 66 G N -0.145 108.555 108.800 -0.167 0.000 2.587 66 G HA2 0.436 4.394 3.960 -0.003 0.000 0.686 66 G HA3 0.436 4.394 3.960 -0.003 0.000 0.686 66 G C -0.560 173.937 174.900 -0.671 0.000 1.236 66 G CA -0.181 44.616 45.100 -0.505 0.000 0.820 66 G HN 1.961 nan 8.290 nan 0.000 0.645 67 S N -0.862 114.331 115.700 -0.846 0.000 2.873 67 S HA 0.921 5.389 4.470 -0.003 0.000 0.303 67 S C 1.680 176.040 174.600 -0.401 0.000 1.222 67 S CA 0.583 58.453 58.200 -0.551 0.000 0.923 67 S CB 0.821 63.883 63.200 -0.230 0.000 1.286 67 S HN 2.732 nan 8.310 nan 0.000 0.571 68 G N 1.739 110.500 108.800 -0.065 0.000 2.713 68 G HA2 -0.456 3.503 3.960 -0.003 0.000 0.368 68 G HA3 -0.456 3.503 3.960 -0.003 0.000 0.368 68 G C 1.113 176.114 174.900 0.169 0.000 1.095 68 G CA 3.500 48.622 45.100 0.036 0.000 0.935 68 G HN 1.938 nan 8.290 nan 0.000 0.696 69 T N -2.532 112.070 114.554 0.080 0.000 2.959 69 T HA 0.459 4.807 4.350 -0.003 0.000 0.254 69 T C 0.661 175.482 174.700 0.202 0.000 1.003 69 T CA 1.014 63.215 62.100 0.168 0.000 0.950 69 T CB 0.779 69.693 68.868 0.076 0.000 1.090 69 T HN 0.552 nan 8.240 nan 0.000 0.503 70 E N 0.555 120.759 120.200 0.005 0.000 2.171 70 E HA 0.616 4.964 4.350 -0.003 0.000 0.271 70 E C -1.751 174.719 176.600 -0.217 0.000 0.916 70 E CA -0.788 55.626 56.400 0.024 0.000 0.774 70 E CB 1.348 31.035 29.700 -0.021 0.000 1.128 70 E HN 0.262 nan 8.360 nan 0.000 0.403 71 F N 0.713 120.728 119.950 0.108 0.000 2.569 71 F HA 0.403 4.928 4.527 -0.003 0.000 0.312 71 F C -0.065 175.914 175.800 0.299 0.000 1.109 71 F CA -0.669 57.446 58.000 0.191 0.000 0.919 71 F CB 2.306 41.419 39.000 0.189 0.000 1.211 71 F HN 0.170 nan 8.300 nan 0.000 0.446 72 T N 3.547 118.338 114.554 0.394 0.000 2.887 72 T HA 0.679 5.027 4.350 -0.003 0.000 0.288 72 T C -1.392 173.350 174.700 0.069 0.000 1.021 72 T CA -0.614 61.634 62.100 0.247 0.000 1.000 72 T CB 2.100 71.012 68.868 0.074 0.000 1.034 72 T HN 0.519 nan 8.240 nan 0.000 0.467 73 L N 2.101 123.106 121.223 -0.363 0.000 2.341 73 L HA 0.710 5.049 4.340 -0.003 0.000 0.278 73 L C -0.788 175.821 176.870 -0.437 0.000 1.005 73 L CA -0.038 54.335 54.840 -0.778 0.000 0.818 73 L CB 1.761 42.736 42.059 -1.807 0.000 1.259 73 L HN 0.673 nan 8.230 nan 0.000 0.418 74 T N 6.081 120.453 114.554 -0.304 0.000 2.840 74 T HA 0.559 4.907 4.350 -0.003 0.000 0.287 74 T C -0.430 174.131 174.700 -0.232 0.000 0.991 74 T CA -0.136 61.829 62.100 -0.225 0.000 0.964 74 T CB 0.937 69.715 68.868 -0.150 0.000 0.954 74 T HN 0.381 nan 8.240 nan 0.000 0.438 75 I N 2.874 123.268 120.570 -0.294 0.000 2.330 75 I HA 0.293 4.462 4.170 -0.003 0.000 0.286 75 I C 0.191 176.128 176.117 -0.300 0.000 1.025 75 I CA -0.634 60.423 61.300 -0.405 0.000 1.197 75 I CB 1.161 38.851 38.000 -0.517 0.000 1.358 75 I HN 0.513 nan 8.210 nan 0.000 0.467 76 S N 5.038 120.581 115.700 -0.262 0.000 2.415 76 S HA 0.649 5.117 4.470 -0.003 0.000 0.313 76 S C 0.492 174.981 174.600 -0.184 0.000 1.067 76 S CA -0.696 57.395 58.200 -0.182 0.000 1.099 76 S CB 0.903 64.022 63.200 -0.136 0.000 0.991 76 S HN 1.096 nan 8.310 nan 0.000 0.491 77 G N 2.935 111.639 108.800 -0.161 0.000 3.081 77 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.603 77 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.603 77 G C -0.665 174.136 174.900 -0.165 0.000 1.106 77 G CA -1.087 43.938 45.100 -0.126 0.000 1.001 77 G HN 0.648 nan 8.290 nan 0.000 0.445 78 L N 2.364 123.497 121.223 -0.151 0.000 2.380 78 L HA 0.424 4.762 4.340 -0.003 0.000 0.273 78 L C 1.018 177.852 176.870 -0.060 0.000 1.138 78 L CA -0.356 54.366 54.840 -0.197 0.000 0.832 78 L CB 0.919 42.799 42.059 -0.298 0.000 1.124 78 L HN 0.532 nan 8.230 nan 0.000 0.454 79 Q N 2.094 121.873 119.800 -0.036 0.000 2.266 79 Q HA 0.148 4.486 4.340 -0.003 0.000 0.261 79 Q C 0.637 176.793 176.000 0.260 0.000 0.985 79 Q CA -0.664 55.208 55.803 0.115 0.000 0.873 79 Q CB 1.800 30.594 28.738 0.093 0.000 1.306 79 Q HN 0.596 nan 8.270 nan 0.000 0.447 80 F N 2.407 122.500 119.950 0.238 0.000 2.127 80 F HA -0.381 4.144 4.527 -0.003 0.000 0.299 80 F C 1.460 177.466 175.800 0.343 0.000 1.068 80 F CA 2.561 60.766 58.000 0.341 0.000 1.263 80 F CB 0.170 39.259 39.000 0.149 0.000 1.016 80 F HN 0.750 nan 8.300 nan 0.000 0.491 81 D N 0.079 120.716 120.400 0.394 0.000 2.144 81 D HA -0.195 4.444 4.640 -0.003 0.000 0.199 81 D C 1.773 178.162 176.300 0.149 0.000 0.984 81 D CA 1.693 55.850 54.000 0.261 0.000 0.834 81 D CB -0.291 40.669 40.800 0.266 0.000 0.955 81 D HN 0.410 nan 8.370 nan 0.000 0.465 82 D N -0.413 120.054 120.400 0.112 0.000 2.263 82 D HA -0.156 4.482 4.640 -0.003 0.000 0.208 82 D C 0.191 176.531 176.300 0.066 0.000 0.971 82 D CA 0.326 54.406 54.000 0.133 0.000 0.867 82 D CB -0.347 40.430 40.800 -0.037 0.000 0.929 82 D HN 0.303 nan 8.370 nan 0.000 0.492 83 F N 1.394 121.356 119.950 0.019 0.000 2.519 83 F HA 0.183 4.708 4.527 -0.003 0.000 0.381 83 F C 1.063 176.842 175.800 -0.035 0.000 1.076 83 F CA -0.008 57.977 58.000 -0.024 0.000 1.095 83 F CB 0.125 39.010 39.000 -0.193 0.000 1.046 83 F HN -0.082 nan 8.300 nan 0.000 0.559 84 A N 2.153 125.055 122.820 0.136 0.000 2.457 84 A HA 0.691 5.009 4.320 -0.003 0.000 0.305 84 A C -0.845 176.648 177.584 -0.151 0.000 1.110 84 A CA -0.872 51.127 52.037 -0.062 0.000 0.616 84 A CB 0.671 19.535 19.000 -0.225 0.000 1.371 84 A HN 0.247 nan 8.150 nan 0.000 0.525 85 T N 0.923 115.294 114.554 -0.304 0.000 2.829 85 T HA 0.617 4.965 4.350 -0.003 0.000 0.282 85 T C -1.545 172.780 174.700 -0.626 0.000 0.990 85 T CA 0.365 62.281 62.100 -0.307 0.000 1.028 85 T CB 0.244 68.991 68.868 -0.201 0.000 0.951 85 T HN 0.332 nan 8.240 nan 0.000 0.460 86 Y N 2.399 122.634 120.300 -0.108 0.000 2.334 86 Y HA 0.395 4.943 4.550 -0.003 0.000 0.336 86 Y C 0.444 176.304 175.900 -0.067 0.000 0.960 86 Y CA -1.002 57.105 58.100 0.011 0.000 1.164 86 Y CB 0.672 39.206 38.460 0.123 0.000 1.155 86 Y HN 0.680 nan 8.280 nan 0.000 0.478 87 H N 1.335 120.671 119.070 0.445 0.000 2.458 87 H HA 0.507 5.062 4.556 -0.003 0.000 0.330 87 H C -0.108 175.482 175.328 0.437 0.000 1.111 87 H CA -1.194 55.099 56.048 0.408 0.000 1.245 87 H CB 0.764 30.735 29.762 0.349 0.000 1.456 87 H HN 0.820 nan 8.280 nan 0.000 0.488 88 c N 2.380 121.125 118.600 0.242 0.000 2.335 88 c HA 0.695 5.263 4.570 -0.003 0.000 0.363 88 c C -0.254 173.799 174.090 -0.062 0.000 1.198 88 c CA -0.670 55.472 56.329 -0.311 0.000 2.279 88 c CB 0.810 42.748 42.510 -0.954 0.000 2.334 88 c HN 0.907 nan 8.230 nan 0.000 0.559 89 Q N 0.996 120.649 119.800 -0.245 0.000 2.296 89 Q HA 0.229 4.567 4.340 -0.003 0.000 0.254 89 Q C -1.438 174.444 176.000 -0.197 0.000 0.936 89 Q CA -0.149 55.480 55.803 -0.291 0.000 0.834 89 Q CB 1.091 29.649 28.738 -0.300 0.000 1.340 89 Q HN 1.065 nan 8.270 nan 0.000 0.428 90 H N 4.986 123.891 119.070 -0.274 0.000 2.690 90 H HA 0.250 4.804 4.556 -0.003 0.000 0.314 90 H C -1.583 173.666 175.328 -0.132 0.000 1.069 90 H CA 0.016 55.939 56.048 -0.208 0.000 1.436 90 H CB 0.410 30.053 29.762 -0.199 0.000 1.462 90 H HN 0.632 nan 8.280 nan 0.000 0.511 91 Y N 2.778 122.686 120.300 -0.653 0.000 2.361 91 Y HA 0.714 5.262 4.550 -0.003 0.000 0.337 91 Y C -1.533 173.958 175.900 -0.681 0.000 0.965 91 Y CA -1.010 56.757 58.100 -0.555 0.000 1.091 91 Y CB 0.965 39.244 38.460 -0.302 0.000 1.182 91 Y HN 0.681 nan 8.280 nan 0.000 0.450 92 A N 2.365 124.861 122.820 -0.541 0.000 2.479 92 A HA 0.704 5.023 4.320 -0.003 0.000 0.296 92 A C 1.148 178.487 177.584 -0.409 0.000 1.121 92 A CA -0.514 51.194 52.037 -0.549 0.000 0.743 92 A CB 0.872 19.628 19.000 -0.406 0.000 1.323 92 A HN 1.316 nan 8.150 nan 0.000 0.415 93 G N -0.281 108.265 108.800 -0.424 0.000 2.732 93 G HA2 -0.264 3.695 3.960 -0.003 0.000 0.222 93 G HA3 -0.264 3.695 3.960 -0.003 0.000 0.222 93 G C 0.607 174.912 174.900 -0.992 0.000 1.203 93 G CA 2.401 47.125 45.100 -0.628 0.000 0.780 93 G HN 0.800 nan 8.290 nan 0.000 0.621 94 Y N 0.241 120.476 120.300 -0.109 0.000 2.738 94 Y HA 0.434 4.982 4.550 -0.003 0.000 0.249 94 Y C 0.763 176.625 175.900 -0.064 0.000 1.157 94 Y CA -0.146 57.909 58.100 -0.075 0.000 1.189 94 Y CB 0.403 38.828 38.460 -0.058 0.000 1.262 94 Y HN 0.378 nan 8.280 nan 0.000 0.554 95 S N 0.020 115.717 115.700 -0.004 0.000 2.697 95 S HA 0.975 5.443 4.470 -0.003 0.000 0.289 95 S C -0.724 173.820 174.600 -0.094 0.000 1.149 95 S CA -0.594 57.598 58.200 -0.014 0.000 0.850 95 S CB 2.462 65.671 63.200 0.015 0.000 1.151 95 S HN 0.263 nan 8.310 nan 0.000 0.491 96 A N 0.112 122.889 122.820 -0.073 0.000 2.605 96 A HA 0.862 5.180 4.320 -0.003 0.000 0.294 96 A C -0.683 176.857 177.584 -0.073 0.000 1.062 96 A CA -0.409 51.539 52.037 -0.149 0.000 0.682 96 A CB 1.372 20.263 19.000 -0.181 0.000 1.278 96 A HN 1.398 nan 8.150 nan 0.000 0.410 97 T N 0.400 114.886 114.554 -0.113 0.000 2.956 97 T HA 0.725 5.073 4.350 -0.003 0.000 0.312 97 T C -1.742 172.910 174.700 -0.081 0.000 1.151 97 T CA -0.268 61.841 62.100 0.015 0.000 1.024 97 T CB 0.459 69.374 68.868 0.078 0.000 1.140 97 T HN 0.594 nan 8.240 nan 0.000 0.473 98 F N 1.610 121.576 119.950 0.026 0.000 2.538 98 F HA 0.723 5.248 4.527 -0.003 0.000 0.325 98 F C 1.235 177.058 175.800 0.039 0.000 1.066 98 F CA -0.484 57.535 58.000 0.033 0.000 0.946 98 F CB 1.710 40.724 39.000 0.024 0.000 1.199 98 F HN 0.786 nan 8.300 nan 0.000 0.473 99 G N 0.270 109.215 108.800 0.242 0.000 2.570 99 G HA2 0.331 4.289 3.960 -0.003 0.000 0.276 99 G HA3 0.331 4.289 3.960 -0.003 0.000 0.276 99 G C -0.084 174.945 174.900 0.216 0.000 1.346 99 G CA -0.486 44.719 45.100 0.175 0.000 1.034 99 G HN 0.657 nan 8.290 nan 0.000 0.512 100 Q N -0.804 119.097 119.800 0.168 0.000 2.322 100 Q HA 0.438 4.776 4.340 -0.003 0.000 0.203 100 Q C 0.895 177.003 176.000 0.179 0.000 0.923 100 Q CA 0.136 56.033 55.803 0.156 0.000 0.949 100 Q CB -0.114 28.688 28.738 0.107 0.000 1.039 100 Q HN 1.381 nan 8.270 nan 0.000 0.496 101 G N -0.174 108.750 108.800 0.206 0.000 2.722 101 G HA2 -0.090 3.868 3.960 -0.003 0.000 0.686 101 G HA3 -0.090 3.868 3.960 -0.003 0.000 0.686 101 G C -0.645 174.302 174.900 0.079 0.000 1.282 101 G CA -0.391 44.746 45.100 0.062 0.000 0.817 101 G HN 0.185 nan 8.290 nan 0.000 0.605 102 T N 1.513 116.108 114.554 0.067 0.000 2.881 102 T HA 0.642 4.990 4.350 -0.003 0.000 0.290 102 T C 0.186 174.958 174.700 0.119 0.000 1.000 102 T CA -0.711 61.462 62.100 0.122 0.000 0.978 102 T CB 1.914 70.889 68.868 0.179 0.000 0.997 102 T HN 0.742 nan 8.240 nan 0.000 0.443 103 R N 2.476 123.047 120.500 0.118 0.000 2.265 103 R HA 0.594 4.932 4.340 -0.003 0.000 0.328 103 R C -1.126 175.287 176.300 0.187 0.000 0.969 103 R CA -0.459 55.722 56.100 0.134 0.000 0.832 103 R CB 0.579 30.947 30.300 0.112 0.000 1.139 103 R HN 0.444 nan 8.270 nan 0.000 0.457 104 V N 5.307 125.363 119.914 0.236 0.000 2.383 104 V HA 0.249 4.367 4.120 -0.003 0.000 0.275 104 V C -0.120 176.237 176.094 0.439 0.000 1.036 104 V CA -0.346 62.106 62.300 0.253 0.000 0.889 104 V CB 1.035 32.949 31.823 0.150 0.000 0.985 104 V HN 0.855 nan 8.190 nan 0.000 0.459 105 E N 4.239 124.733 120.200 0.489 0.000 2.392 105 E HA 0.689 5.037 4.350 -0.003 0.000 0.269 105 E C -1.253 175.558 176.600 0.352 0.000 0.924 105 E CA -1.194 55.471 56.400 0.442 0.000 0.784 105 E CB 1.892 31.817 29.700 0.376 0.000 1.292 105 E HN 0.382 nan 8.360 nan 0.000 0.447 106 I N 2.038 122.523 120.570 -0.141 0.000 2.389 106 I HA 0.078 4.246 4.170 -0.003 0.000 0.295 106 I C 0.488 176.570 176.117 -0.058 0.000 1.117 106 I CA -0.066 61.050 61.300 -0.307 0.000 1.317 106 I CB -0.043 37.613 38.000 -0.573 0.000 1.431 106 I HN 0.479 nan 8.210 nan 0.000 0.521 107 K N 7.333 127.777 120.400 0.073 0.000 2.524 107 K HA 0.217 4.535 4.320 -0.003 0.000 0.279 107 K C 0.074 176.571 176.600 -0.171 0.000 0.993 107 K CA 0.227 56.543 56.287 0.048 0.000 1.030 107 K CB 0.491 33.052 32.500 0.102 0.000 0.891 107 K HN 0.754 nan 8.250 nan 0.000 0.488 108 R N 0.456 120.705 120.500 -0.419 0.000 2.829 108 R HA 0.291 4.629 4.340 -0.003 0.000 0.267 108 R C -1.172 174.926 176.300 -0.338 0.000 1.051 108 R CA -0.784 55.068 56.100 -0.413 0.000 0.927 108 R CB 0.273 30.284 30.300 -0.482 0.000 1.292 108 R HN 0.546 nan 8.270 nan 0.000 0.445 109 T N -0.575 113.883 114.554 -0.161 0.000 2.913 109 T HA 0.410 4.758 4.350 -0.003 0.000 0.287 109 T C 0.010 174.788 174.700 0.130 0.000 1.008 109 T CA -0.687 61.419 62.100 0.010 0.000 1.067 109 T CB 1.017 69.895 68.868 0.016 0.000 0.996 109 T HN 0.381 nan 8.240 nan 0.000 0.513 110 V N 3.289 123.331 119.914 0.214 0.000 2.540 110 V HA 0.457 4.575 4.120 -0.003 0.000 0.297 110 V C 0.834 177.076 176.094 0.246 0.000 1.024 110 V CA 0.294 62.772 62.300 0.296 0.000 1.105 110 V CB -0.194 31.738 31.823 0.182 0.000 0.938 110 V HN 1.149 nan 8.190 nan 0.000 0.482 111 A N 5.258 128.284 122.820 0.343 0.000 2.343 111 A HA 0.870 5.188 4.320 -0.003 0.000 0.316 111 A C 0.061 177.855 177.584 0.349 0.000 1.104 111 A CA -0.268 51.941 52.037 0.286 0.000 0.768 111 A CB 1.374 20.528 19.000 0.257 0.000 1.213 111 A HN 1.195 nan 8.150 nan 0.000 0.456 112 A N 3.498 126.466 122.820 0.246 0.000 2.340 112 A HA 0.750 5.068 4.320 -0.003 0.000 0.268 112 A C -2.440 175.238 177.584 0.157 0.000 1.100 112 A CA -1.457 50.711 52.037 0.218 0.000 0.803 112 A CB -0.124 18.962 19.000 0.144 0.000 1.043 112 A HN 0.598 nan 8.150 nan 0.000 0.488 113 P HA 0.242 nan 4.420 nan 0.000 0.286 113 P C -0.609 176.727 177.300 0.059 0.000 1.269 113 P CA -0.221 62.965 63.100 0.144 0.000 0.787 113 P CB 1.089 32.852 31.700 0.105 0.000 0.920 114 S N 1.731 117.486 115.700 0.091 0.000 2.533 114 S HA 0.256 4.725 4.470 -0.003 0.000 0.282 114 S C 0.417 174.963 174.600 -0.089 0.000 1.304 114 S CA -0.469 57.724 58.200 -0.012 0.000 1.063 114 S CB 0.194 63.512 63.200 0.197 0.000 0.881 114 S HN 0.272 nan 8.310 nan 0.000 0.493 115 V N 4.185 123.837 119.914 -0.437 0.000 2.495 115 V HA 0.622 4.740 4.120 -0.003 0.000 0.298 115 V C -0.834 174.837 176.094 -0.705 0.000 1.031 115 V CA -0.609 61.483 62.300 -0.347 0.000 0.871 115 V CB 0.924 32.608 31.823 -0.232 0.000 0.988 115 V HN 0.806 nan 8.190 nan 0.000 0.432 116 F N 4.032 123.948 119.950 -0.057 0.000 2.588 116 F HA 0.668 5.193 4.527 -0.003 0.000 0.310 116 F C -0.333 175.336 175.800 -0.218 0.000 1.082 116 F CA -0.616 57.271 58.000 -0.188 0.000 0.929 116 F CB 2.098 40.921 39.000 -0.296 0.000 1.254 116 F HN 0.324 nan 8.300 nan 0.000 0.455 117 I N 2.417 122.926 120.570 -0.101 0.000 2.433 117 I HA 0.542 4.711 4.170 -0.003 0.000 0.292 117 I C -1.699 174.337 176.117 -0.135 0.000 1.001 117 I CA -0.562 60.758 61.300 0.033 0.000 1.119 117 I CB 1.034 39.171 38.000 0.227 0.000 1.289 117 I HN 0.423 nan 8.210 nan 0.000 0.438 118 F N 8.556 128.678 119.950 0.288 0.000 2.403 118 F HA 0.503 5.029 4.527 -0.002 0.000 0.355 118 F C -1.986 173.857 175.800 0.072 0.000 1.119 118 F CA -2.357 55.719 58.000 0.128 0.000 1.007 118 F CB 0.837 39.889 39.000 0.087 0.000 1.194 118 F HN 0.274 nan 8.300 nan 0.000 0.443 119 P HA -0.005 nan 4.420 nan 0.000 0.267 119 P C -2.441 174.785 177.300 -0.123 0.000 1.195 119 P CA -0.759 62.121 63.100 -0.366 0.000 0.773 119 P CB -0.175 31.092 31.700 -0.722 0.000 0.837 120 P HA 0.035 nan 4.420 nan 0.000 0.272 120 P C -0.288 176.915 177.300 -0.162 0.000 1.230 120 P CA -0.021 62.951 63.100 -0.213 0.000 0.788 120 P CB 0.354 31.794 31.700 -0.434 0.000 0.949 121 S N 0.073 115.699 115.700 -0.123 0.000 2.438 121 S HA 0.196 4.665 4.470 -0.003 0.000 0.293 121 S C 0.593 175.149 174.600 -0.074 0.000 1.141 121 S CA -0.550 57.600 58.200 -0.085 0.000 1.080 121 S CB 0.336 63.492 63.200 -0.073 0.000 0.978 121 S HN 0.238 nan 8.310 nan 0.000 0.479 122 D N 2.516 122.886 120.400 -0.050 0.000 2.172 122 D HA -0.200 4.438 4.640 -0.003 0.000 0.196 122 D C 1.527 177.809 176.300 -0.031 0.000 0.999 122 D CA 1.636 55.618 54.000 -0.030 0.000 0.856 122 D CB -0.257 40.536 40.800 -0.011 0.000 0.934 122 D HN 0.846 nan 8.370 nan 0.000 0.453 123 E N 0.239 120.418 120.200 -0.035 0.000 2.049 123 E HA -0.295 4.053 4.350 -0.003 0.000 0.198 123 E C 2.069 178.645 176.600 -0.040 0.000 1.007 123 E CA 1.334 57.715 56.400 -0.033 0.000 0.809 123 E CB -0.077 29.602 29.700 -0.035 0.000 0.749 123 E HN 0.343 nan 8.360 nan 0.000 0.450 124 Q N 0.010 119.777 119.800 -0.055 0.000 2.112 124 Q HA -0.219 4.120 4.340 -0.003 0.000 0.206 124 Q C 2.262 178.226 176.000 -0.061 0.000 0.987 124 Q CA 1.190 56.955 55.803 -0.064 0.000 0.858 124 Q CB -0.038 28.646 28.738 -0.089 0.000 0.905 124 Q HN 0.198 nan 8.270 nan 0.000 0.420 125 L N 1.260 122.445 121.223 -0.063 0.000 2.012 125 L HA -0.182 4.157 4.340 -0.003 0.000 0.210 125 L C 2.220 179.080 176.870 -0.016 0.000 1.073 125 L CA 1.885 56.698 54.840 -0.045 0.000 0.748 125 L CB -0.686 41.360 42.059 -0.021 0.000 0.891 125 L HN 0.163 nan 8.230 nan 0.000 0.431 126 K N -0.943 119.449 120.400 -0.013 0.000 2.293 126 K HA -0.168 4.150 4.320 -0.003 0.000 0.204 126 K C 1.656 178.252 176.600 -0.008 0.000 1.045 126 K CA 1.473 57.756 56.287 -0.006 0.000 0.933 126 K CB -0.003 32.491 32.500 -0.009 0.000 0.736 126 K HN 0.527 nan 8.250 nan 0.000 0.463 127 S N -2.712 112.979 115.700 -0.015 0.000 2.559 127 S HA 0.250 4.718 4.470 -0.003 0.000 0.226 127 S C 0.964 175.555 174.600 -0.015 0.000 1.000 127 S CA 0.122 58.313 58.200 -0.015 0.000 0.948 127 S CB 1.206 64.394 63.200 -0.021 0.000 0.870 127 S HN 0.384 nan 8.310 nan 0.000 0.497 128 G N 0.186 108.978 108.800 -0.014 0.000 2.184 128 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.206 128 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.206 128 G C 0.064 174.956 174.900 -0.013 0.000 0.995 128 G CA 0.002 45.099 45.100 -0.005 0.000 0.651 128 G HN 0.625 nan 8.290 nan 0.000 0.511 129 T N 0.372 114.903 114.554 -0.038 0.000 2.912 129 T HA 0.787 5.135 4.350 -0.003 0.000 0.288 129 T C -0.199 174.429 174.700 -0.120 0.000 1.030 129 T CA 0.367 62.432 62.100 -0.059 0.000 1.020 129 T CB 2.006 70.839 68.868 -0.058 0.000 1.056 129 T HN 1.442 nan 8.240 nan 0.000 0.480 130 A N 1.652 124.374 122.820 -0.164 0.000 2.332 130 A HA 0.669 4.988 4.320 -0.003 0.000 0.300 130 A C -0.287 177.147 177.584 -0.251 0.000 1.153 130 A CA -0.718 51.125 52.037 -0.323 0.000 0.764 130 A CB 0.884 19.495 19.000 -0.648 0.000 1.174 130 A HN 0.642 nan 8.150 nan 0.000 0.467 131 S N 1.781 117.352 115.700 -0.214 0.000 2.461 131 S HA 0.497 4.965 4.470 -0.003 0.000 0.322 131 S C 0.159 174.681 174.600 -0.130 0.000 1.063 131 S CA -0.547 57.561 58.200 -0.154 0.000 1.120 131 S CB 0.809 63.950 63.200 -0.099 0.000 0.968 131 S HN 1.282 nan 8.310 nan 0.000 0.467 132 V N 1.796 121.625 119.914 -0.142 0.000 2.539 132 V HA 0.881 5.000 4.120 -0.003 0.000 0.292 132 V C -0.383 175.775 176.094 0.107 0.000 1.045 132 V CA -0.603 61.706 62.300 0.015 0.000 0.945 132 V CB 1.309 33.127 31.823 -0.008 0.000 0.993 132 V HN 0.489 nan 8.190 nan 0.000 0.464 133 V N 3.390 123.551 119.914 0.411 0.000 2.760 133 V HA 0.486 4.604 4.120 -0.003 0.000 0.309 133 V C -0.346 176.146 176.094 0.664 0.000 1.077 133 V CA -0.418 62.184 62.300 0.503 0.000 0.910 133 V CB 1.731 33.767 31.823 0.355 0.000 1.008 133 V HN 1.219 nan 8.190 nan 0.000 0.424 134 c N 5.636 124.607 118.600 0.618 0.000 2.382 134 c HA 0.842 5.410 4.570 -0.003 0.000 0.327 134 c C -0.694 173.578 174.090 0.303 0.000 1.250 134 c CA -0.459 56.079 56.329 0.348 0.000 1.707 134 c CB 0.861 43.384 42.510 0.022 0.000 2.272 134 c HN 0.808 nan 8.230 nan 0.000 0.506 135 L N 6.471 127.862 121.223 0.281 0.000 2.349 135 L HA 0.713 5.051 4.340 -0.003 0.000 0.278 135 L C -1.304 175.721 176.870 0.259 0.000 0.996 135 L CA -0.274 54.760 54.840 0.324 0.000 0.825 135 L CB 1.298 43.643 42.059 0.476 0.000 1.243 135 L HN 0.510 nan 8.230 nan 0.000 0.412 136 L N 5.161 126.532 121.223 0.247 0.000 2.262 136 L HA 0.505 4.843 4.340 -0.003 0.000 0.288 136 L C -0.228 176.863 176.870 0.369 0.000 1.035 136 L CA -0.033 54.972 54.840 0.274 0.000 0.820 136 L CB 0.818 43.033 42.059 0.259 0.000 1.204 136 L HN 0.621 nan 8.230 nan 0.000 0.424 137 N N 2.603 121.494 118.700 0.319 0.000 2.417 137 N HA 0.359 5.097 4.740 -0.003 0.000 0.274 137 N C -0.794 174.798 175.510 0.136 0.000 0.987 137 N CA -0.399 52.786 53.050 0.224 0.000 0.912 137 N CB 0.587 39.242 38.487 0.280 0.000 1.177 137 N HN 0.426 nan 8.380 nan 0.000 0.490 138 N N 1.575 120.235 118.700 -0.067 0.000 2.610 138 N HA -0.206 4.532 4.740 -0.003 0.000 0.271 138 N C -1.586 173.911 175.510 -0.021 0.000 1.146 138 N CA 1.082 54.065 53.050 -0.112 0.000 0.711 138 N CB -1.286 37.195 38.487 -0.010 0.000 0.883 138 N HN 0.495 nan 8.380 nan 0.000 0.548 139 F N -1.280 118.731 119.950 0.102 0.000 2.631 139 F HA 0.835 5.360 4.527 -0.003 0.000 0.328 139 F C -0.557 175.431 175.800 0.313 0.000 1.067 139 F CA -1.406 56.654 58.000 0.100 0.000 0.969 139 F CB 1.547 40.433 39.000 -0.189 0.000 1.332 139 F HN 0.066 nan 8.300 nan 0.000 0.490 140 Y N 2.325 122.947 120.300 0.536 0.000 2.399 140 Y HA 0.588 5.136 4.550 -0.003 0.000 0.327 140 Y C -3.220 172.971 175.900 0.484 0.000 1.111 140 Y CA -1.978 56.431 58.100 0.515 0.000 1.047 140 Y CB 2.648 41.294 38.460 0.309 0.000 1.259 140 Y HN 0.499 nan 8.280 nan 0.000 0.434 141 P HA 0.396 nan 4.420 nan 0.000 0.290 141 P C -0.109 177.180 177.300 -0.018 0.000 1.302 141 P CA -0.556 62.255 63.100 -0.482 0.000 0.893 141 P CB 2.457 33.795 31.700 -0.604 0.000 1.272 142 R N 0.213 120.518 120.500 -0.324 0.000 2.113 142 R HA -0.141 4.198 4.340 -0.003 0.000 0.244 142 R C 0.683 176.923 176.300 -0.100 0.000 1.142 142 R CA 1.607 57.470 56.100 -0.394 0.000 0.953 142 R CB -0.332 29.550 30.300 -0.696 0.000 0.860 142 R HN 0.552 nan 8.270 nan 0.000 0.438 143 E N 0.548 120.679 120.200 -0.114 0.000 2.384 143 E HA 0.338 4.686 4.350 -0.003 0.000 0.266 143 E C -0.806 175.755 176.600 -0.066 0.000 1.012 143 E CA 0.337 56.683 56.400 -0.090 0.000 0.901 143 E CB 1.191 30.840 29.700 -0.086 0.000 0.967 143 E HN 0.382 nan 8.360 nan 0.000 0.435 144 A N 2.526 125.283 122.820 -0.105 0.000 2.590 144 A HA 0.497 4.815 4.320 -0.003 0.000 0.296 144 A C -1.229 176.284 177.584 -0.119 0.000 1.050 144 A CA -0.937 51.011 52.037 -0.149 0.000 0.697 144 A CB 1.513 20.244 19.000 -0.448 0.000 1.277 144 A HN 0.588 nan 8.150 nan 0.000 0.411 145 K N 1.881 122.215 120.400 -0.109 0.000 2.426 145 K HA 0.707 5.025 4.320 -0.003 0.000 0.254 145 K C -1.559 174.975 176.600 -0.109 0.000 0.936 145 K CA -0.459 55.778 56.287 -0.084 0.000 0.801 145 K CB 1.934 34.396 32.500 -0.063 0.000 1.139 145 K HN 0.527 nan 8.250 nan 0.000 0.424 146 V N 3.158 123.012 119.914 -0.100 0.000 2.834 146 V HA 0.423 4.541 4.120 -0.003 0.000 0.313 146 V C -0.618 175.374 176.094 -0.171 0.000 1.060 146 V CA -0.648 61.552 62.300 -0.167 0.000 0.989 146 V CB 1.650 33.380 31.823 -0.155 0.000 1.041 146 V HN 0.865 nan 8.190 nan 0.000 0.459 147 Q N 1.558 121.176 119.800 -0.302 0.000 2.331 147 Q HA 0.294 4.632 4.340 -0.003 0.000 0.249 147 Q C -2.108 173.733 176.000 -0.266 0.000 0.913 147 Q CA -0.435 55.250 55.803 -0.196 0.000 0.874 147 Q CB 1.825 30.493 28.738 -0.116 0.000 1.384 147 Q HN 0.759 nan 8.270 nan 0.000 0.427 148 W N 3.824 125.123 121.300 -0.002 0.000 2.338 148 W HA 0.440 5.099 4.660 -0.002 0.000 0.307 148 W C 0.064 176.561 176.519 -0.037 0.000 1.167 148 W CA -0.377 56.968 57.345 -0.001 0.000 1.208 148 W CB 1.028 30.506 29.460 0.029 0.000 1.228 148 W HN 0.120 nan 8.180 nan 0.000 0.499 149 K N 2.974 123.472 120.400 0.165 0.000 2.378 149 K HA 0.646 4.964 4.320 -0.003 0.000 0.252 149 K C -1.401 175.173 176.600 -0.044 0.000 0.931 149 K CA -1.131 55.171 56.287 0.026 0.000 0.794 149 K CB 2.676 35.153 32.500 -0.037 0.000 1.181 149 K HN 0.152 nan 8.250 nan 0.000 0.425 150 V N 2.509 122.315 119.914 -0.181 0.000 2.443 150 V HA 0.118 4.237 4.120 -0.003 0.000 0.293 150 V C -0.532 175.307 176.094 -0.426 0.000 1.021 150 V CA -0.691 61.344 62.300 -0.442 0.000 0.848 150 V CB 1.329 32.869 31.823 -0.471 0.000 0.998 150 V HN 0.849 nan 8.190 nan 0.000 0.424 151 D N 3.812 123.980 120.400 -0.386 0.000 2.699 151 D HA -0.231 4.407 4.640 -0.003 0.000 0.239 151 D C 0.924 177.116 176.300 -0.180 0.000 1.136 151 D CA 1.362 55.212 54.000 -0.249 0.000 0.668 151 D CB -1.060 39.589 40.800 -0.251 0.000 1.060 151 D HN 0.998 nan 8.370 nan 0.000 0.429 152 N N -1.883 116.726 118.700 -0.152 0.000 2.714 152 N HA -0.305 4.433 4.740 -0.003 0.000 0.250 152 N C -0.536 174.914 175.510 -0.100 0.000 1.117 152 N CA 0.845 53.832 53.050 -0.106 0.000 0.719 152 N CB -0.563 37.877 38.487 -0.079 0.000 1.081 152 N HN 0.431 nan 8.380 nan 0.000 0.557 153 A N 1.178 123.922 122.820 -0.127 0.000 2.978 153 A HA 0.411 4.730 4.320 -0.003 0.000 0.341 153 A C 0.111 177.647 177.584 -0.079 0.000 1.105 153 A CA -0.499 51.469 52.037 -0.114 0.000 0.819 153 A CB 0.519 19.415 19.000 -0.174 0.000 1.080 153 A HN 0.326 nan 8.150 nan 0.000 0.476 154 L N 0.999 122.198 121.223 -0.041 0.000 2.640 154 L HA -0.012 4.326 4.340 -0.003 0.000 0.300 154 L C 0.032 176.912 176.870 0.018 0.000 1.259 154 L CA 1.496 56.336 54.840 0.000 0.000 0.879 154 L CB -0.018 42.039 42.059 -0.004 0.000 1.125 154 L HN 0.672 nan 8.230 nan 0.000 0.507 155 Q N 3.305 123.146 119.800 0.068 0.000 2.348 155 Q HA 0.674 5.012 4.340 -0.003 0.000 0.271 155 Q C -0.774 175.274 176.000 0.079 0.000 1.067 155 Q CA -0.549 55.297 55.803 0.071 0.000 0.839 155 Q CB 2.007 30.811 28.738 0.109 0.000 1.354 155 Q HN 0.839 nan 8.270 nan 0.000 0.447 156 S N -1.843 113.889 115.700 0.053 0.000 2.595 156 S HA 0.736 5.204 4.470 -0.003 0.000 0.281 156 S C 0.575 175.197 174.600 0.037 0.000 1.117 156 S CA 0.079 58.309 58.200 0.050 0.000 0.873 156 S CB 1.833 65.054 63.200 0.035 0.000 1.108 156 S HN 0.970 nan 8.310 nan 0.000 0.477 157 G N 1.823 110.645 108.800 0.037 0.000 2.234 157 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.260 157 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.260 157 G C 0.143 175.051 174.900 0.014 0.000 0.987 157 G CA 0.541 45.656 45.100 0.024 0.000 0.625 157 G HN 1.558 nan 8.290 nan 0.000 0.532 158 N N -0.310 118.393 118.700 0.005 0.000 2.416 158 N HA 0.482 5.220 4.740 -0.003 0.000 0.267 158 N C -0.159 175.308 175.510 -0.072 0.000 1.294 158 N CA 0.530 53.564 53.050 -0.028 0.000 0.891 158 N CB 0.556 39.025 38.487 -0.030 0.000 1.238 158 N HN 1.179 nan 8.380 nan 0.000 0.508 159 S N -0.504 115.179 115.700 -0.029 0.000 2.579 159 S HA 0.341 4.809 4.470 -0.003 0.000 0.290 159 S C -2.038 172.596 174.600 0.058 0.000 1.123 159 S CA -0.739 57.449 58.200 -0.022 0.000 0.894 159 S CB 1.166 64.355 63.200 -0.018 0.000 1.095 159 S HN 0.169 nan 8.310 nan 0.000 0.450 160 Q N 2.058 121.901 119.800 0.071 0.000 2.375 160 Q HA 0.516 4.855 4.340 -0.003 0.000 0.271 160 Q C -1.018 175.056 176.000 0.124 0.000 1.074 160 Q CA -0.872 54.981 55.803 0.083 0.000 0.808 160 Q CB 2.557 31.326 28.738 0.052 0.000 1.327 160 Q HN 0.759 nan 8.270 nan 0.000 0.441 161 E N 0.833 121.104 120.200 0.117 0.000 2.212 161 E HA 0.590 4.938 4.350 -0.003 0.000 0.270 161 E C -0.964 175.699 176.600 0.104 0.000 0.956 161 E CA -0.688 55.790 56.400 0.130 0.000 0.825 161 E CB 2.196 31.966 29.700 0.118 0.000 1.167 161 E HN 0.374 nan 8.360 nan 0.000 0.400 162 S N 1.177 116.945 115.700 0.114 0.000 2.546 162 S HA 0.429 4.897 4.470 -0.003 0.000 0.272 162 S C -1.244 173.426 174.600 0.117 0.000 1.140 162 S CA -0.665 57.594 58.200 0.099 0.000 0.920 162 S CB 1.252 64.501 63.200 0.082 0.000 1.083 162 S HN 0.255 nan 8.310 nan 0.000 0.476 163 V N 3.731 123.713 119.914 0.114 0.000 2.667 163 V HA 0.642 4.760 4.120 -0.003 0.000 0.308 163 V C 0.694 176.865 176.094 0.129 0.000 1.048 163 V CA -0.690 61.696 62.300 0.143 0.000 0.928 163 V CB 1.888 33.799 31.823 0.146 0.000 1.004 163 V HN 1.026 nan 8.190 nan 0.000 0.444 164 T N 0.365 114.999 114.554 0.134 0.000 2.882 164 T HA 0.414 4.762 4.350 -0.003 0.000 0.287 164 T C 0.046 174.834 174.700 0.147 0.000 1.014 164 T CA -0.728 61.431 62.100 0.098 0.000 1.049 164 T CB 0.943 69.833 68.868 0.037 0.000 1.001 164 T HN 0.571 nan 8.240 nan 0.000 0.525 165 E N 0.860 121.112 120.200 0.088 0.000 2.468 165 E HA -0.018 4.331 4.350 -0.003 0.000 0.263 165 E C 0.177 176.740 176.600 -0.062 0.000 1.192 165 E CA 0.015 56.453 56.400 0.062 0.000 1.016 165 E CB 0.276 29.994 29.700 0.031 0.000 0.980 165 E HN 0.737 nan 8.360 nan 0.000 0.467 166 Q N 0.926 120.612 119.800 -0.190 0.000 2.288 166 Q HA 0.047 4.385 4.340 -0.003 0.000 0.254 166 Q C -0.820 175.006 176.000 -0.290 0.000 0.932 166 Q CA -0.319 55.166 55.803 -0.530 0.000 0.902 166 Q CB 0.712 29.109 28.738 -0.568 0.000 1.203 166 Q HN 0.303 nan 8.270 nan 0.000 0.415 167 D N 1.053 121.270 120.400 -0.305 0.000 2.383 167 D HA -0.011 4.627 4.640 -0.003 0.000 0.252 167 D C 0.855 177.086 176.300 -0.115 0.000 1.166 167 D CA 0.329 54.229 54.000 -0.167 0.000 0.879 167 D CB 0.950 41.653 40.800 -0.162 0.000 1.164 167 D HN 0.594 nan 8.370 nan 0.000 0.462 168 S N 3.996 119.678 115.700 -0.031 0.000 2.348 168 S HA -0.306 4.162 4.470 -0.003 0.000 0.221 168 S C 1.742 176.325 174.600 -0.028 0.000 1.033 168 S CA 1.348 59.566 58.200 0.030 0.000 1.010 168 S CB -0.407 62.827 63.200 0.056 0.000 0.891 168 S HN 0.701 nan 8.310 nan 0.000 0.442 169 K N 2.373 122.746 120.400 -0.046 0.000 2.062 169 K HA -0.065 4.254 4.320 -0.003 0.000 0.205 169 K C 1.275 177.836 176.600 -0.064 0.000 1.051 169 K CA 1.626 57.883 56.287 -0.051 0.000 0.941 169 K CB -0.462 32.011 32.500 -0.045 0.000 0.719 169 K HN 0.577 nan 8.250 nan 0.000 0.440 170 D N -0.895 119.457 120.400 -0.080 0.000 2.433 170 D HA 0.106 4.744 4.640 -0.003 0.000 0.211 170 D C -0.317 175.903 176.300 -0.132 0.000 1.114 170 D CA -0.062 53.884 54.000 -0.089 0.000 0.837 170 D CB 0.660 41.419 40.800 -0.069 0.000 0.984 170 D HN 0.116 nan 8.370 nan 0.000 0.505 171 S N -0.900 114.699 115.700 -0.169 0.000 3.445 171 S HA -0.212 4.256 4.470 -0.003 0.000 0.319 171 S C 0.597 175.029 174.600 -0.279 0.000 1.209 171 S CA 1.181 59.236 58.200 -0.241 0.000 0.934 171 S CB -2.720 60.335 63.200 -0.242 0.000 0.999 171 S HN 0.870 nan 8.310 nan 0.000 0.582 172 T N -1.749 112.646 114.554 -0.265 0.000 2.919 172 T HA 0.788 5.136 4.350 -0.003 0.000 0.282 172 T C -0.478 173.937 174.700 -0.474 0.000 1.020 172 T CA -0.736 61.229 62.100 -0.225 0.000 0.994 172 T CB 1.230 70.029 68.868 -0.115 0.000 1.180 172 T HN 0.152 nan 8.240 nan 0.000 0.566 173 Y N -0.725 119.354 120.300 -0.368 0.000 2.562 173 Y HA 0.692 5.240 4.550 -0.003 0.000 0.343 173 Y C 0.280 175.573 175.900 -1.011 0.000 1.025 173 Y CA -0.894 56.876 58.100 -0.551 0.000 1.082 173 Y CB 2.653 40.867 38.460 -0.411 0.000 1.264 173 Y HN 0.784 nan 8.280 nan 0.000 0.478 174 S N 2.165 117.646 115.700 -0.365 0.000 2.549 174 S HA 0.700 5.168 4.470 -0.003 0.000 0.280 174 S C -1.740 172.935 174.600 0.126 0.000 1.109 174 S CA -0.799 57.305 58.200 -0.160 0.000 0.905 174 S CB 1.875 65.053 63.200 -0.037 0.000 1.081 174 S HN 0.616 nan 8.310 nan 0.000 0.477 175 L N 2.428 123.830 121.223 0.299 0.000 2.436 175 L HA 0.766 5.104 4.340 -0.003 0.000 0.268 175 L C -0.528 176.478 176.870 0.227 0.000 0.974 175 L CA -0.300 54.703 54.840 0.272 0.000 0.826 175 L CB 1.856 44.114 42.059 0.330 0.000 1.291 175 L HN 0.799 nan 8.230 nan 0.000 0.406 176 S N 2.454 118.267 115.700 0.188 0.000 2.651 176 S HA 0.776 5.245 4.470 -0.003 0.000 0.291 176 S C -0.407 174.321 174.600 0.212 0.000 1.141 176 S CA -0.642 57.678 58.200 0.201 0.000 1.027 176 S CB 1.789 65.091 63.200 0.170 0.000 1.043 176 S HN 0.695 nan 8.310 nan 0.000 0.530 177 S N 0.664 116.533 115.700 0.282 0.000 2.720 177 S HA 0.529 4.997 4.470 -0.003 0.000 0.278 177 S C -1.281 173.600 174.600 0.467 0.000 1.172 177 S CA -0.544 57.875 58.200 0.364 0.000 1.019 177 S CB 1.054 64.507 63.200 0.422 0.000 1.049 177 S HN 0.776 nan 8.310 nan 0.000 0.483 178 T N 5.416 120.122 114.554 0.253 0.000 2.801 178 T HA 0.381 4.729 4.350 -0.003 0.000 0.306 178 T C -0.333 174.284 174.700 -0.139 0.000 1.020 178 T CA -0.330 61.818 62.100 0.081 0.000 0.948 178 T CB 0.596 69.490 68.868 0.043 0.000 0.962 178 T HN 0.573 nan 8.240 nan 0.000 0.465 179 L N 4.598 125.486 121.223 -0.558 0.000 2.367 179 L HA 0.478 4.817 4.340 -0.003 0.000 0.275 179 L C -0.035 176.610 176.870 -0.374 0.000 1.129 179 L CA 0.554 54.943 54.840 -0.752 0.000 0.839 179 L CB 0.618 41.774 42.059 -1.505 0.000 1.133 179 L HN 0.572 nan 8.230 nan 0.000 0.453 180 T N 6.307 120.724 114.554 -0.228 0.000 2.841 180 T HA 0.661 5.009 4.350 -0.003 0.000 0.285 180 T C -0.505 174.147 174.700 -0.079 0.000 0.991 180 T CA -0.459 61.561 62.100 -0.134 0.000 0.966 180 T CB 1.024 69.839 68.868 -0.088 0.000 0.962 180 T HN 0.453 nan 8.240 nan 0.000 0.438 181 L N 1.991 123.181 121.223 -0.055 0.000 2.393 181 L HA 0.609 4.947 4.340 -0.003 0.000 0.260 181 L C 0.659 177.540 176.870 0.019 0.000 1.002 181 L CA -1.163 53.687 54.840 0.017 0.000 0.818 181 L CB 2.428 44.550 42.059 0.106 0.000 1.369 181 L HN 0.789 nan 8.230 nan 0.000 0.412 182 S N 0.160 115.889 115.700 0.048 0.000 2.589 182 S HA 0.069 4.537 4.470 -0.003 0.000 0.265 182 S C 0.794 175.442 174.600 0.080 0.000 1.342 182 S CA -0.110 58.116 58.200 0.044 0.000 1.005 182 S CB 1.118 64.345 63.200 0.044 0.000 0.909 182 S HN 0.810 nan 8.310 nan 0.000 0.555 183 K N 1.148 121.587 120.400 0.065 0.000 2.044 183 K HA -0.006 4.312 4.320 -0.003 0.000 0.204 183 K C 2.178 178.859 176.600 0.135 0.000 1.049 183 K CA 1.001 57.354 56.287 0.110 0.000 0.945 183 K CB -1.048 31.492 32.500 0.067 0.000 0.724 183 K HN 0.717 nan 8.250 nan 0.000 0.440 184 A N 2.432 125.298 122.820 0.076 0.000 1.879 184 A HA -0.348 3.970 4.320 -0.003 0.000 0.222 184 A C 1.918 179.537 177.584 0.058 0.000 1.368 184 A CA 2.546 54.614 52.037 0.051 0.000 0.707 184 A CB -1.444 17.575 19.000 0.032 0.000 0.846 184 A HN 0.595 nan 8.150 nan 0.000 0.468 185 D N -2.184 118.267 120.400 0.085 0.000 2.116 185 D HA -0.188 4.450 4.640 -0.003 0.000 0.193 185 D C 1.730 178.138 176.300 0.179 0.000 0.998 185 D CA 1.887 55.952 54.000 0.108 0.000 0.836 185 D CB -0.536 40.350 40.800 0.145 0.000 0.951 185 D HN 0.609 nan 8.370 nan 0.000 0.449 186 Y N 1.795 122.163 120.300 0.113 0.000 2.193 186 Y HA -0.209 4.339 4.550 -0.003 0.000 0.285 186 Y C 1.481 177.488 175.900 0.180 0.000 1.166 186 Y CA 1.616 59.827 58.100 0.184 0.000 1.181 186 Y CB -0.075 38.425 38.460 0.066 0.000 0.976 186 Y HN 0.052 nan 8.280 nan 0.000 0.520 187 E N -0.433 119.757 120.200 -0.018 0.000 2.444 187 E HA 0.003 4.351 4.350 -0.003 0.000 0.191 187 E C 1.246 177.750 176.600 -0.161 0.000 1.041 187 E CA -0.035 56.292 56.400 -0.122 0.000 0.883 187 E CB 0.197 29.884 29.700 -0.022 0.000 1.024 187 E HN 0.416 nan 8.360 nan 0.000 0.470 188 K N 0.292 120.515 120.400 -0.296 0.000 2.426 188 K HA 0.118 4.436 4.320 -0.003 0.000 0.193 188 K C 0.175 176.431 176.600 -0.574 0.000 1.028 188 K CA 0.468 56.468 56.287 -0.478 0.000 1.047 188 K CB 0.099 32.204 32.500 -0.659 0.000 0.821 188 K HN 0.291 nan 8.250 nan 0.000 0.513 189 H N -0.654 118.392 119.070 -0.039 0.000 2.865 189 H HA 0.328 4.882 4.556 -0.003 0.000 0.372 189 H C 0.420 175.726 175.328 -0.037 0.000 1.173 189 H CA -0.856 55.145 56.048 -0.080 0.000 1.147 189 H CB 2.340 32.004 29.762 -0.164 0.000 1.805 189 H HN -0.234 nan 8.280 nan 0.000 0.553 190 K N 0.590 121.027 120.400 0.062 0.000 2.378 190 K HA 0.148 4.466 4.320 -0.003 0.000 0.222 190 K C -0.032 176.613 176.600 0.075 0.000 1.178 190 K CA 0.062 56.398 56.287 0.082 0.000 0.827 190 K CB 0.616 33.142 32.500 0.044 0.000 1.412 190 K HN 0.205 nan 8.250 nan 0.000 0.443 191 V N 3.218 123.080 119.914 -0.087 0.000 2.427 191 V HA 0.202 4.320 4.120 -0.003 0.000 0.268 191 V C -1.316 174.566 176.094 -0.353 0.000 1.046 191 V CA -0.306 61.924 62.300 -0.117 0.000 0.970 191 V CB -0.398 31.372 31.823 -0.089 0.000 1.001 191 V HN 0.106 nan 8.190 nan 0.000 0.476 192 Y N 4.603 124.698 120.300 -0.342 0.000 2.496 192 Y HA 0.865 5.413 4.550 -0.002 0.000 0.331 192 Y C 0.459 176.194 175.900 -0.276 0.000 1.140 192 Y CA 0.146 58.017 58.100 -0.381 0.000 1.166 192 Y CB 2.165 40.143 38.460 -0.805 0.000 1.249 192 Y HN 0.983 nan 8.280 nan 0.000 0.479 193 A N 0.465 123.336 122.820 0.084 0.000 2.590 193 A HA 0.570 4.888 4.320 -0.003 0.000 0.294 193 A C -1.935 175.600 177.584 -0.081 0.000 1.046 193 A CA -0.732 51.301 52.037 -0.007 0.000 0.684 193 A CB 0.884 19.849 19.000 -0.060 0.000 1.279 193 A HN 0.962 nan 8.150 nan 0.000 0.415 194 c N 1.865 120.307 118.600 -0.264 0.000 3.102 194 c HA 0.650 5.218 4.570 -0.003 0.000 0.363 194 c C -0.724 173.135 174.090 -0.384 0.000 1.048 194 c CA -0.134 55.837 56.329 -0.597 0.000 1.330 194 c CB -0.315 41.781 42.510 -0.690 0.000 1.771 194 c HN 1.021 nan 8.230 nan 0.000 0.526 195 E N 4.453 124.454 120.200 -0.332 0.000 2.109 195 E HA 0.597 4.946 4.350 -0.003 0.000 0.278 195 E C -1.046 175.432 176.600 -0.204 0.000 0.954 195 E CA -0.331 55.941 56.400 -0.214 0.000 0.779 195 E CB 1.386 30.995 29.700 -0.152 0.000 1.093 195 E HN 0.590 nan 8.360 nan 0.000 0.401 196 V N 4.267 124.077 119.914 -0.174 0.000 2.481 196 V HA 0.328 4.446 4.120 -0.003 0.000 0.286 196 V C 0.020 176.047 176.094 -0.111 0.000 1.042 196 V CA -0.246 61.961 62.300 -0.156 0.000 0.928 196 V CB 1.894 33.623 31.823 -0.157 0.000 0.986 196 V HN 0.789 nan 8.190 nan 0.000 0.462 197 T N 3.821 118.316 114.554 -0.098 0.000 2.876 197 T HA 0.671 5.019 4.350 -0.003 0.000 0.289 197 T C -1.355 173.338 174.700 -0.012 0.000 1.014 197 T CA -0.440 61.625 62.100 -0.059 0.000 0.986 197 T CB 1.095 69.923 68.868 -0.066 0.000 1.021 197 T HN 0.889 nan 8.240 nan 0.000 0.458 198 H N 0.607 119.595 119.070 -0.138 0.000 3.139 198 H HA 0.207 4.761 4.556 -0.003 0.000 0.325 198 H C 0.669 175.939 175.328 -0.097 0.000 1.146 198 H CA -0.407 55.549 56.048 -0.154 0.000 1.351 198 H CB 1.212 30.846 29.762 -0.214 0.000 2.005 198 H HN 0.576 nan 8.280 nan 0.000 0.517 199 Q N 2.671 122.077 119.800 -0.656 0.000 2.318 199 Q HA -0.211 4.127 4.340 -0.003 0.000 0.216 199 Q C 1.559 177.365 176.000 -0.323 0.000 1.004 199 Q CA 2.546 58.044 55.803 -0.509 0.000 0.932 199 Q CB -0.284 28.094 28.738 -0.600 0.000 0.946 199 Q HN 0.843 nan 8.270 nan 0.000 0.419 200 G N -1.329 107.292 108.800 -0.298 0.000 2.683 200 G HA2 0.096 4.054 3.960 -0.003 0.000 0.213 200 G HA3 0.096 4.054 3.960 -0.003 0.000 0.213 200 G C 0.201 175.158 174.900 0.095 0.000 1.142 200 G CA -0.223 44.925 45.100 0.079 0.000 0.793 200 G HN 0.071 nan 8.290 nan 0.000 0.534 201 L N 0.703 121.970 121.223 0.074 0.000 2.490 201 L HA 0.411 4.750 4.340 -0.003 0.000 0.245 201 L C 1.704 178.572 176.870 -0.002 0.000 1.185 201 L CA 0.256 55.117 54.840 0.034 0.000 0.813 201 L CB 1.547 43.620 42.059 0.024 0.000 1.233 201 L HN 0.118 nan 8.230 nan 0.000 0.489 202 S N -2.871 112.824 115.700 -0.008 0.000 2.559 202 S HA 0.317 4.786 4.470 -0.003 0.000 0.226 202 S C 0.421 175.008 174.600 -0.023 0.000 1.030 202 S CA -0.212 57.978 58.200 -0.017 0.000 0.956 202 S CB 0.399 63.592 63.200 -0.011 0.000 0.900 202 S HN 0.430 nan 8.310 nan 0.000 0.510 203 S N 2.536 118.221 115.700 -0.024 0.000 2.569 203 S HA 0.677 5.145 4.470 -0.003 0.000 0.280 203 S C -3.073 171.506 174.600 -0.036 0.000 1.111 203 S CA -1.169 57.013 58.200 -0.030 0.000 0.887 203 S CB 1.642 64.824 63.200 -0.030 0.000 1.095 203 S HN 0.095 nan 8.310 nan 0.000 0.476 204 P HA 0.136 nan 4.420 nan 0.000 0.264 204 P C -0.828 176.436 177.300 -0.061 0.000 1.193 204 P CA -0.167 62.900 63.100 -0.055 0.000 0.763 204 P CB 0.301 31.964 31.700 -0.062 0.000 0.810 205 V N 4.362 124.233 119.914 -0.072 0.000 2.649 205 V HA 0.228 4.346 4.120 -0.003 0.000 0.292 205 V C 0.576 176.609 176.094 -0.102 0.000 1.055 205 V CA 0.490 62.740 62.300 -0.083 0.000 1.023 205 V CB 1.268 33.035 31.823 -0.095 0.000 0.992 205 V HN 0.555 nan 8.190 nan 0.000 0.480 206 T N 5.643 120.140 114.554 -0.096 0.000 2.841 206 T HA 0.495 4.844 4.350 -0.003 0.000 0.283 206 T C -0.589 174.051 174.700 -0.100 0.000 1.000 206 T CA -0.795 61.242 62.100 -0.106 0.000 0.977 206 T CB 1.256 70.072 68.868 -0.087 0.000 0.979 206 T HN 0.460 nan 8.240 nan 0.000 0.446 207 K N 1.580 121.914 120.400 -0.111 0.000 2.259 207 K HA 0.817 5.135 4.320 -0.003 0.000 0.249 207 K C -0.554 176.026 176.600 -0.032 0.000 0.942 207 K CA -0.738 55.504 56.287 -0.076 0.000 0.816 207 K CB 2.312 34.751 32.500 -0.102 0.000 1.155 207 K HN 0.547 nan 8.250 nan 0.000 0.428 208 S N 0.956 116.674 115.700 0.030 0.000 2.607 208 S HA 0.823 5.291 4.470 -0.003 0.000 0.273 208 S C -1.812 172.901 174.600 0.187 0.000 1.148 208 S CA -0.730 57.497 58.200 0.045 0.000 0.833 208 S CB 0.729 63.937 63.200 0.012 0.000 1.130 208 S HN 0.474 nan 8.310 nan 0.000 0.470 209 F N 0.560 120.598 119.950 0.148 0.000 2.693 209 F HA 0.688 5.213 4.527 -0.003 0.000 0.309 209 F C -1.395 174.514 175.800 0.181 0.000 1.129 209 F CA -1.043 57.042 58.000 0.143 0.000 0.948 209 F CB 0.816 39.898 39.000 0.137 0.000 1.315 209 F HN 0.351 nan 8.300 nan 0.000 0.447 210 N N 1.752 120.727 118.700 0.458 0.000 2.392 210 N HA 0.304 5.042 4.740 -0.003 0.000 0.283 210 N C -0.880 174.907 175.510 0.463 0.000 1.003 210 N CA -0.726 52.531 53.050 0.345 0.000 0.892 210 N CB 2.037 40.636 38.487 0.187 0.000 1.193 210 N HN 0.766 nan 8.380 nan 0.000 0.487 211 R N 1.514 122.285 120.500 0.452 0.000 2.584 211 R HA 0.007 4.346 4.340 -0.003 0.000 0.315 211 R C 0.916 177.328 176.300 0.186 0.000 0.863 211 R CA 1.180 57.473 56.100 0.322 0.000 1.139 211 R CB -0.583 29.773 30.300 0.093 0.000 0.880 211 R HN 0.829 nan 8.270 nan 0.000 0.413 212 G N 0.000 108.887 108.800 0.146 0.000 5.446 212 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 212 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 212 G CA 0.000 45.150 45.100 0.083 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925