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 1tzg_1_M DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPGT QSLSPGERAT LScRASSVGN NKLAWYQQRP GQAPRLLIYG DATA SEQUENCE ASSRPSGVAD RFSGSGSGTD FTLTISRLEP EDFAVYYcQQ YGQSLSTFGQ DATA SEQUENCE GTKVEVKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.598 176.600 -0.004 0.000 1.382 1 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 2 I N 2.174 122.736 120.570 -0.012 0.000 2.587 2 I HA 0.062 4.232 4.170 -0.000 0.000 0.284 2 I C -0.054 176.060 176.117 -0.006 0.000 1.134 2 I CA -0.408 60.886 61.300 -0.011 0.000 1.410 2 I CB 0.629 38.613 38.000 -0.027 0.000 1.392 2 I HN 0.307 nan 8.210 nan 0.000 0.545 3 V N 8.145 128.064 119.914 0.009 0.000 2.432 3 V HA 0.299 4.419 4.120 -0.000 0.000 0.275 3 V C 0.269 176.378 176.094 0.025 0.000 1.043 3 V CA -0.503 61.809 62.300 0.020 0.000 0.925 3 V CB 1.327 33.166 31.823 0.028 0.000 0.985 3 V HN 0.453 nan 8.190 nan 0.000 0.466 4 L N 4.566 125.806 121.223 0.028 0.000 2.296 4 L HA 0.527 4.867 4.340 -0.000 0.000 0.286 4 L C 0.088 176.995 176.870 0.062 0.000 1.023 4 L CA -0.177 54.681 54.840 0.030 0.000 0.812 4 L CB 1.776 43.832 42.059 -0.005 0.000 1.223 4 L HN 0.567 nan 8.230 nan 0.000 0.421 5 T N 2.717 117.316 114.554 0.074 0.000 2.779 5 T HA 0.340 4.690 4.350 -0.000 0.000 0.280 5 T C -0.329 174.438 174.700 0.112 0.000 0.987 5 T CA -0.482 61.671 62.100 0.088 0.000 0.966 5 T CB 1.378 70.293 68.868 0.079 0.000 0.933 5 T HN 0.473 nan 8.240 nan 0.000 0.442 6 Q N 2.219 122.092 119.800 0.121 0.000 2.381 6 Q HA 0.544 4.884 4.340 -0.000 0.000 0.263 6 Q C -0.888 175.186 176.000 0.123 0.000 1.030 6 Q CA -0.486 55.408 55.803 0.151 0.000 0.772 6 Q CB 1.380 30.221 28.738 0.171 0.000 1.232 6 Q HN 0.549 nan 8.270 nan 0.000 0.476 7 S N 2.710 118.481 115.700 0.119 0.000 2.536 7 S HA 0.592 5.062 4.470 -0.000 0.000 0.287 7 S C -2.408 172.243 174.600 0.085 0.000 1.101 7 S CA -1.116 57.138 58.200 0.090 0.000 0.950 7 S CB 1.661 64.906 63.200 0.075 0.000 1.056 7 S HN 0.397 nan 8.310 nan 0.000 0.481 8 P HA 0.262 nan 4.420 nan 0.000 0.272 8 P C 1.017 178.359 177.300 0.070 0.000 1.230 8 P CA -0.391 62.747 63.100 0.063 0.000 0.788 8 P CB 0.319 32.052 31.700 0.055 0.000 0.949 9 G N 0.190 109.026 108.800 0.061 0.000 2.471 9 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.219 9 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.219 9 G C 0.029 174.963 174.900 0.058 0.000 1.125 9 G CA 0.730 45.865 45.100 0.058 0.000 0.775 9 G HN 0.554 nan 8.290 nan 0.000 0.548 10 T N -0.550 114.041 114.554 0.062 0.000 2.923 10 T HA 0.546 4.896 4.350 -0.000 0.000 0.311 10 T C -1.247 173.502 174.700 0.082 0.000 1.183 10 T CA -0.551 61.594 62.100 0.074 0.000 1.020 10 T CB 2.564 71.471 68.868 0.064 0.000 1.165 10 T HN 0.080 nan 8.240 nan 0.000 0.482 11 Q N 0.981 120.843 119.800 0.103 0.000 2.323 11 Q HA 0.569 4.909 4.340 -0.000 0.000 0.271 11 Q C -1.126 174.966 176.000 0.153 0.000 1.048 11 Q CA -0.780 55.084 55.803 0.102 0.000 0.792 11 Q CB 2.361 31.141 28.738 0.070 0.000 1.280 11 Q HN 0.580 nan 8.270 nan 0.000 0.441 12 S N 2.962 118.756 115.700 0.156 0.000 2.488 12 S HA 0.409 4.879 4.470 -0.000 0.000 0.310 12 S C -0.743 173.975 174.600 0.195 0.000 1.093 12 S CA -0.531 57.797 58.200 0.212 0.000 1.129 12 S CB 0.139 63.471 63.200 0.219 0.000 0.989 12 S HN 0.295 nan 8.310 nan 0.000 0.479 13 L N 1.879 123.255 121.223 0.256 0.000 2.319 13 L HA 0.616 4.956 4.340 -0.000 0.000 0.267 13 L C 0.552 177.598 176.870 0.292 0.000 1.011 13 L CA -0.415 54.559 54.840 0.223 0.000 0.818 13 L CB 1.538 43.687 42.059 0.151 0.000 1.316 13 L HN 0.411 nan 8.230 nan 0.000 0.432 14 S N 2.332 118.146 115.700 0.189 0.000 2.585 14 S HA 0.534 5.004 4.470 -0.000 0.000 0.277 14 S C -2.450 172.295 174.600 0.243 0.000 1.241 14 S CA -1.016 57.273 58.200 0.148 0.000 1.041 14 S CB 1.163 64.399 63.200 0.061 0.000 0.987 14 S HN 0.423 nan 8.310 nan 0.000 0.512 15 P HA 0.107 nan 4.420 nan 0.000 0.267 15 P C 0.926 178.302 177.300 0.126 0.000 1.200 15 P CA 0.746 64.011 63.100 0.274 0.000 0.772 15 P CB 0.192 31.976 31.700 0.141 0.000 0.855 16 G N 0.805 109.658 108.800 0.087 0.000 2.245 16 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.264 16 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.264 16 G C 0.252 175.147 174.900 -0.007 0.000 0.985 16 G CA 0.447 45.558 45.100 0.019 0.000 0.625 16 G HN 0.700 nan 8.290 nan 0.000 0.536 17 E N 0.235 120.441 120.200 0.010 0.000 2.371 17 E HA 0.519 4.869 4.350 -0.000 0.000 0.257 17 E C 0.632 177.192 176.600 -0.066 0.000 1.134 17 E CA -0.830 55.561 56.400 -0.014 0.000 0.919 17 E CB 0.482 30.193 29.700 0.018 0.000 1.025 17 E HN 0.355 nan 8.360 nan 0.000 0.438 18 R N 0.394 120.849 120.500 -0.074 0.000 2.500 18 R HA 0.566 4.906 4.340 -0.000 0.000 0.277 18 R C -1.362 174.864 176.300 -0.122 0.000 1.026 18 R CA -0.219 55.814 56.100 -0.113 0.000 1.058 18 R CB 1.275 31.518 30.300 -0.096 0.000 1.078 18 R HN 0.466 nan 8.270 nan 0.000 0.509 19 A N 1.222 123.939 122.820 -0.172 0.000 2.449 19 A HA 0.527 4.847 4.320 -0.000 0.000 0.302 19 A C -1.159 176.304 177.584 -0.201 0.000 1.048 19 A CA -0.678 51.251 52.037 -0.179 0.000 0.708 19 A CB 1.907 20.765 19.000 -0.235 0.000 1.274 19 A HN 0.731 nan 8.150 nan 0.000 0.410 20 T N 0.074 114.528 114.554 -0.167 0.000 2.937 20 T HA 0.630 4.979 4.350 -0.000 0.000 0.297 20 T C -1.066 173.541 174.700 -0.154 0.000 0.991 20 T CA -0.502 61.494 62.100 -0.174 0.000 0.990 20 T CB 0.504 69.304 68.868 -0.112 0.000 0.991 20 T HN 0.377 nan 8.240 nan 0.000 0.440 21 L N 2.640 123.723 121.223 -0.234 0.000 2.317 21 L HA 0.748 5.088 4.340 -0.000 0.000 0.281 21 L C 0.571 177.456 176.870 0.025 0.000 1.024 21 L CA -0.392 54.372 54.840 -0.127 0.000 0.810 21 L CB 1.902 43.841 42.059 -0.200 0.000 1.240 21 L HN 0.858 nan 8.230 nan 0.000 0.427 22 S N 1.532 117.345 115.700 0.188 0.000 2.565 22 S HA 0.661 5.131 4.470 -0.000 0.000 0.290 22 S C -0.934 173.922 174.600 0.425 0.000 1.150 22 S CA -0.481 57.893 58.200 0.291 0.000 1.058 22 S CB 0.981 64.282 63.200 0.169 0.000 1.032 22 S HN 0.765 nan 8.310 nan 0.000 0.510 23 c N 6.551 125.416 118.600 0.441 0.000 2.522 23 c HA 0.654 5.224 4.570 -0.000 0.000 0.344 23 c C -1.121 173.132 174.090 0.272 0.000 1.104 23 c CA -0.672 55.829 56.329 0.286 0.000 1.317 23 c CB 0.074 42.631 42.510 0.078 0.000 1.896 23 c HN 0.925 nan 8.230 nan 0.000 0.443 24 R N 4.204 124.816 120.500 0.186 0.000 2.387 24 R HA 0.701 5.041 4.340 -0.000 0.000 0.314 24 R C -0.090 176.289 176.300 0.132 0.000 0.958 24 R CA -0.157 56.045 56.100 0.171 0.000 0.846 24 R CB 1.692 32.064 30.300 0.120 0.000 1.147 24 R HN 0.853 nan 8.270 nan 0.000 0.447 25 A N 1.408 124.321 122.820 0.155 0.000 2.306 25 A HA 0.255 4.575 4.320 -0.000 0.000 0.314 25 A C 1.029 178.657 177.584 0.074 0.000 1.164 25 A CA -0.485 51.611 52.037 0.098 0.000 0.822 25 A CB 0.685 19.754 19.000 0.116 0.000 1.130 25 A HN 0.797 nan 8.150 nan 0.000 0.496 26 S N 1.549 117.277 115.700 0.048 0.000 2.653 26 S HA -0.002 4.468 4.470 -0.000 0.000 0.233 26 S C 0.899 175.519 174.600 0.034 0.000 0.970 26 S CA 0.668 58.891 58.200 0.038 0.000 0.947 26 S CB -0.558 62.658 63.200 0.027 0.000 0.771 26 S HN 0.828 nan 8.310 nan 0.000 0.538 27 S N 0.957 116.687 115.700 0.051 0.000 2.562 27 S HA 0.328 4.798 4.470 -0.000 0.000 0.281 27 S C -0.150 174.488 174.600 0.063 0.000 1.333 27 S CA -0.583 57.660 58.200 0.072 0.000 1.052 27 S CB 0.560 63.787 63.200 0.045 0.000 0.884 27 S HN 0.287 nan 8.310 nan 0.000 0.506 28 V N 5.458 125.438 119.914 0.109 0.000 2.348 28 V HA 0.380 4.500 4.120 -0.000 0.000 0.270 28 V C 1.287 177.377 176.094 -0.008 0.000 1.037 28 V CA -0.496 61.813 62.300 0.016 0.000 0.872 28 V CB 0.382 32.166 31.823 -0.066 0.000 1.002 28 V HN 1.049 nan 8.190 nan 0.000 0.464 29 G N 3.918 112.687 108.800 -0.051 0.000 2.138 29 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.244 29 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.244 29 G C 0.563 175.412 174.900 -0.084 0.000 1.166 29 G CA 0.494 45.560 45.100 -0.057 0.000 0.902 29 G HN 1.041 nan 8.290 nan 0.000 0.460 30 N N 1.433 120.107 118.700 -0.042 0.000 2.678 30 N HA -0.276 4.464 4.740 -0.000 0.000 0.249 30 N C 0.591 176.075 175.510 -0.042 0.000 1.119 30 N CA 0.604 53.630 53.050 -0.039 0.000 0.718 30 N CB -0.977 37.476 38.487 -0.056 0.000 1.060 30 N HN 0.913 nan 8.380 nan 0.000 0.552 31 N N -0.771 117.930 118.700 0.002 0.000 2.710 31 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 31 N C -1.020 174.422 175.510 -0.114 0.000 1.059 31 N CA 0.724 53.819 53.050 0.074 0.000 0.720 31 N CB -0.453 38.136 38.487 0.169 0.000 0.983 31 N HN 0.452 nan 8.380 nan 0.000 0.544 32 K N 1.140 121.335 120.400 -0.342 0.000 2.111 32 K HA 0.252 4.572 4.320 -0.000 0.000 0.249 32 K C -0.373 175.754 176.600 -0.790 0.000 1.157 32 K CA 0.241 56.051 56.287 -0.795 0.000 1.048 32 K CB 0.406 32.158 32.500 -1.247 0.000 1.498 32 K HN 0.242 nan 8.250 nan 0.000 0.344 33 L N 1.246 122.269 121.223 -0.334 0.000 2.385 33 L HA 0.637 4.977 4.340 -0.000 0.000 0.273 33 L C -1.319 175.537 176.870 -0.023 0.000 0.990 33 L CA -0.381 54.283 54.840 -0.294 0.000 0.821 33 L CB 1.596 43.147 42.059 -0.846 0.000 1.279 33 L HN 0.464 nan 8.230 nan 0.000 0.412 34 A N 3.557 126.365 122.820 -0.020 0.000 2.384 34 A HA 0.815 5.135 4.320 -0.000 0.000 0.312 34 A C -2.178 175.250 177.584 -0.259 0.000 1.113 34 A CA -0.480 51.522 52.037 -0.059 0.000 0.779 34 A CB 0.999 19.941 19.000 -0.096 0.000 1.307 34 A HN 0.739 nan 8.150 nan 0.000 0.436 35 W N -0.008 121.216 121.300 -0.128 0.000 2.656 35 W HA 0.666 5.326 4.660 -0.000 0.000 0.327 35 W C -1.250 175.165 176.519 -0.173 0.000 1.041 35 W CA 0.072 57.419 57.345 0.003 0.000 1.229 35 W CB 1.489 30.988 29.460 0.064 0.000 1.397 35 W HN 0.605 nan 8.180 nan 0.000 0.479 36 Y N 1.013 121.558 120.300 0.408 0.000 2.524 36 Y HA 0.432 4.982 4.550 -0.000 0.000 0.344 36 Y C -0.083 175.919 175.900 0.170 0.000 1.012 36 Y CA -1.437 56.809 58.100 0.243 0.000 1.068 36 Y CB 2.102 40.682 38.460 0.201 0.000 1.249 36 Y HN 0.323 nan 8.280 nan 0.000 0.468 37 Q N 2.343 122.226 119.800 0.140 0.000 2.333 37 Q HA 0.427 4.767 4.340 -0.000 0.000 0.267 37 Q C -1.611 174.339 176.000 -0.083 0.000 1.012 37 Q CA -0.855 54.824 55.803 -0.208 0.000 0.824 37 Q CB 1.926 30.490 28.738 -0.290 0.000 1.290 37 Q HN 0.799 nan 8.270 nan 0.000 0.449 38 Q N 3.640 123.364 119.800 -0.126 0.000 2.292 38 Q HA 0.406 4.746 4.340 -0.000 0.000 0.270 38 Q C -1.230 174.740 176.000 -0.050 0.000 1.024 38 Q CA -0.809 54.978 55.803 -0.026 0.000 0.768 38 Q CB 1.335 30.123 28.738 0.083 0.000 1.250 38 Q HN 0.588 nan 8.270 nan 0.000 0.447 39 R N 3.434 123.921 120.500 -0.023 0.000 2.536 39 R HA 0.455 4.795 4.340 -0.000 0.000 0.279 39 R C -2.495 173.812 176.300 0.012 0.000 1.001 39 R CA -2.196 53.904 56.100 -0.001 0.000 1.027 39 R CB 0.458 30.764 30.300 0.010 0.000 1.096 39 R HN 0.535 nan 8.270 nan 0.000 0.502 40 P HA -0.031 nan 4.420 nan 0.000 0.260 40 P C 0.591 177.899 177.300 0.014 0.000 1.185 40 P CA 1.143 64.258 63.100 0.025 0.000 0.763 40 P CB 0.270 31.991 31.700 0.034 0.000 0.776 41 G N 1.861 110.666 108.800 0.008 0.000 2.148 41 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.254 41 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.254 41 G C 0.010 174.907 174.900 -0.005 0.000 0.981 41 G CA -0.167 44.933 45.100 0.000 0.000 0.670 41 G HN 0.572 nan 8.290 nan 0.000 0.528 42 Q N -0.747 119.050 119.800 -0.006 0.000 2.458 42 Q HA 0.751 5.091 4.340 -0.000 0.000 0.282 42 Q C 0.196 176.184 176.000 -0.021 0.000 1.106 42 Q CA -0.416 55.381 55.803 -0.010 0.000 0.814 42 Q CB 2.012 30.749 28.738 -0.002 0.000 1.425 42 Q HN 0.698 nan 8.270 nan 0.000 0.437 43 A N 1.534 124.339 122.820 -0.025 0.000 2.322 43 A HA 0.562 4.882 4.320 -0.000 0.000 0.269 43 A C -2.278 175.289 177.584 -0.028 0.000 1.094 43 A CA -1.066 50.946 52.037 -0.042 0.000 0.807 43 A CB -0.316 18.661 19.000 -0.039 0.000 1.047 43 A HN 0.387 nan 8.150 nan 0.000 0.487 44 P HA 0.286 nan 4.420 nan 0.000 0.271 44 P C -0.475 176.877 177.300 0.086 0.000 1.233 44 P CA -0.074 63.030 63.100 0.007 0.000 0.789 44 P CB 0.407 32.041 31.700 -0.108 0.000 0.951 45 R N 1.672 122.266 120.500 0.158 0.000 2.532 45 R HA 0.426 4.766 4.340 -0.000 0.000 0.297 45 R C -1.207 175.197 176.300 0.173 0.000 0.984 45 R CA -1.042 55.139 56.100 0.134 0.000 0.884 45 R CB 0.767 31.092 30.300 0.041 0.000 1.182 45 R HN 0.321 nan 8.270 nan 0.000 0.442 46 L N 5.671 126.972 121.223 0.131 0.000 2.462 46 L HA 0.151 4.491 4.340 -0.000 0.000 0.272 46 L C -0.219 176.595 176.870 -0.094 0.000 1.166 46 L CA 0.675 55.461 54.840 -0.091 0.000 0.880 46 L CB 0.710 42.728 42.059 -0.067 0.000 1.142 46 L HN 0.845 nan 8.230 nan 0.000 0.473 47 L N 5.098 126.236 121.223 -0.141 0.000 2.519 47 L HA 0.329 4.669 4.340 -0.000 0.000 0.194 47 L C -0.054 176.803 176.870 -0.022 0.000 1.072 47 L CA -0.048 54.713 54.840 -0.131 0.000 0.845 47 L CB 0.148 42.067 42.059 -0.234 0.000 1.138 47 L HN 0.428 nan 8.230 nan 0.000 0.487 48 I N -0.155 120.440 120.570 0.042 0.000 2.582 48 I HA 0.300 4.470 4.170 -0.000 0.000 0.292 48 I C -1.144 175.064 176.117 0.153 0.000 1.066 48 I CA -0.629 60.736 61.300 0.109 0.000 1.053 48 I CB 1.879 40.000 38.000 0.203 0.000 1.241 48 I HN 0.036 nan 8.210 nan 0.000 0.421 49 Y N 1.195 121.532 120.300 0.062 0.000 2.576 49 Y HA 0.750 5.300 4.550 -0.000 0.000 0.346 49 Y C 0.731 176.716 175.900 0.141 0.000 1.018 49 Y CA -1.044 57.109 58.100 0.089 0.000 1.050 49 Y CB 1.621 40.108 38.460 0.046 0.000 1.280 49 Y HN 0.796 nan 8.280 nan 0.000 0.474 50 G N 0.793 109.774 108.800 0.301 0.000 2.225 50 G HA2 0.031 3.991 3.960 -0.000 0.000 0.267 50 G HA3 0.031 3.991 3.960 -0.000 0.000 0.267 50 G C 0.953 175.888 174.900 0.060 0.000 1.024 50 G CA 1.324 46.500 45.100 0.127 0.000 0.784 50 G HN 2.354 nan 8.290 nan 0.000 0.507 51 A N -2.558 120.332 122.820 0.116 0.000 3.870 51 A HA -0.112 4.208 4.320 -0.000 0.000 0.246 51 A C 2.228 179.927 177.584 0.192 0.000 0.669 51 A CA 3.208 55.381 52.037 0.227 0.000 1.221 51 A CB -1.791 17.405 19.000 0.326 0.000 1.199 51 A HN 2.469 nan 8.150 nan 0.000 0.685 52 S N -2.078 113.650 115.700 0.047 0.000 2.820 52 S HA 0.523 4.993 4.470 -0.000 0.000 0.265 52 S C 0.170 174.701 174.600 -0.116 0.000 1.043 52 S CA 0.886 59.086 58.200 -0.001 0.000 1.245 52 S CB 0.083 63.290 63.200 0.011 0.000 1.187 52 S HN 1.038 nan 8.310 nan 0.000 0.673 53 S N 2.599 118.113 115.700 -0.310 0.000 2.513 53 S HA 0.494 4.964 4.470 -0.000 0.000 0.276 53 S C -0.247 174.104 174.600 -0.416 0.000 1.254 53 S CA -0.620 57.262 58.200 -0.530 0.000 1.053 53 S CB 1.050 63.521 63.200 -1.215 0.000 0.958 53 S HN 0.525 nan 8.310 nan 0.000 0.491 54 R N 4.016 124.421 120.500 -0.158 0.000 2.288 54 R HA 0.338 4.678 4.340 -0.000 0.000 0.326 54 R C -2.644 173.716 176.300 0.102 0.000 0.959 54 R CA -1.863 54.237 56.100 0.001 0.000 0.834 54 R CB 0.640 30.959 30.300 0.031 0.000 1.157 54 R HN 0.367 nan 8.270 nan 0.000 0.470 55 P HA -0.006 nan 4.420 nan 0.000 0.268 55 P C -0.567 176.800 177.300 0.113 0.000 1.205 55 P CA -0.128 63.098 63.100 0.210 0.000 0.771 55 P CB 1.076 32.886 31.700 0.183 0.000 0.858 56 S N 1.058 116.815 115.700 0.094 0.000 2.558 56 S HA 0.323 4.793 4.470 -0.000 0.000 0.288 56 S C 1.315 175.950 174.600 0.058 0.000 1.318 56 S CA 0.416 58.656 58.200 0.067 0.000 1.056 56 S CB -0.118 63.116 63.200 0.056 0.000 0.853 56 S HN 1.017 nan 8.310 nan 0.000 0.505 57 G N 1.036 109.870 108.800 0.056 0.000 2.259 57 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 57 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 57 G C -0.061 174.876 174.900 0.062 0.000 1.001 57 G CA -0.181 44.950 45.100 0.052 0.000 0.627 57 G HN 1.197 nan 8.290 nan 0.000 0.501 58 V N 2.356 122.312 119.914 0.070 0.000 2.465 58 V HA 0.716 4.836 4.120 -0.000 0.000 0.279 58 V C 1.147 177.335 176.094 0.156 0.000 1.045 58 V CA -0.307 62.045 62.300 0.087 0.000 0.938 58 V CB 1.207 33.056 31.823 0.043 0.000 0.986 58 V HN 1.268 nan 8.190 nan 0.000 0.467 59 A N 3.637 126.607 122.820 0.249 0.000 2.584 59 A HA 0.051 4.371 4.320 -0.000 0.000 0.239 59 A C 1.305 179.019 177.584 0.217 0.000 1.043 59 A CA 0.292 52.471 52.037 0.237 0.000 0.756 59 A CB -0.067 19.094 19.000 0.269 0.000 0.963 59 A HN 1.047 nan 8.150 nan 0.000 0.511 60 D N 2.714 123.172 120.400 0.098 0.000 2.351 60 D HA -0.246 4.394 4.640 -0.000 0.000 0.216 60 D C 1.439 177.742 176.300 0.006 0.000 0.968 60 D CA 1.340 55.374 54.000 0.057 0.000 0.899 60 D CB -0.307 40.508 40.800 0.025 0.000 0.907 60 D HN 0.817 nan 8.370 nan 0.000 0.514 61 R N -0.763 119.699 120.500 -0.064 0.000 2.285 61 R HA 0.038 4.378 4.340 -0.000 0.000 0.213 61 R C -0.039 176.080 176.300 -0.302 0.000 1.068 61 R CA 0.166 56.139 56.100 -0.211 0.000 1.004 61 R CB -0.595 29.516 30.300 -0.316 0.000 0.873 61 R HN 0.026 nan 8.270 nan 0.000 0.467 62 F N 0.991 120.906 119.950 -0.060 0.000 2.394 62 F HA 0.405 4.932 4.527 -0.000 0.000 0.340 62 F C 0.358 176.105 175.800 -0.088 0.000 1.105 62 F CA -0.309 57.639 58.000 -0.086 0.000 1.124 62 F CB 1.849 40.821 39.000 -0.046 0.000 1.145 62 F HN -0.076 nan 8.300 nan 0.000 0.505 63 S N 1.512 117.248 115.700 0.060 0.000 2.533 63 S HA 0.814 5.284 4.470 -0.000 0.000 0.271 63 S C -0.653 173.913 174.600 -0.057 0.000 1.143 63 S CA -0.521 57.677 58.200 -0.003 0.000 0.891 63 S CB 1.427 64.606 63.200 -0.034 0.000 1.105 63 S HN 0.944 nan 8.310 nan 0.000 0.468 64 G N 1.370 110.160 108.800 -0.018 0.000 2.481 64 G HA2 0.763 4.723 3.960 -0.000 0.000 0.315 64 G HA3 0.763 4.723 3.960 -0.000 0.000 0.315 64 G C -0.765 174.175 174.900 0.067 0.000 1.231 64 G CA -0.317 44.794 45.100 0.017 0.000 0.968 64 G HN 1.387 nan 8.290 nan 0.000 0.482 65 S N -0.915 114.859 115.700 0.124 0.000 2.643 65 S HA 0.942 5.412 4.470 -0.000 0.000 0.270 65 S C -0.050 174.626 174.600 0.126 0.000 1.166 65 S CA 0.116 58.373 58.200 0.094 0.000 0.815 65 S CB 1.522 64.734 63.200 0.021 0.000 1.139 65 S HN 2.668 nan 8.310 nan 0.000 0.472 66 G N -0.022 108.774 108.800 -0.007 0.000 2.462 66 G HA2 0.468 4.428 3.960 -0.000 0.000 0.685 66 G HA3 0.468 4.428 3.960 -0.000 0.000 0.685 66 G C -0.458 174.210 174.900 -0.386 0.000 1.295 66 G CA 0.315 45.273 45.100 -0.235 0.000 0.941 66 G HN 2.556 nan 8.290 nan 0.000 0.554 67 S N -2.081 113.119 115.700 -0.834 0.000 2.663 67 S HA 0.878 5.348 4.470 -0.000 0.000 0.264 67 S C 1.395 175.643 174.600 -0.587 0.000 1.112 67 S CA 0.690 58.556 58.200 -0.558 0.000 0.823 67 S CB 0.971 64.067 63.200 -0.173 0.000 1.111 67 S HN 3.121 nan 8.310 nan 0.000 0.476 68 G N 1.461 110.184 108.800 -0.129 0.000 2.686 68 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.329 68 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.329 68 G C 0.912 175.867 174.900 0.093 0.000 1.187 68 G CA 2.036 47.123 45.100 -0.022 0.000 0.965 68 G HN 2.357 nan 8.290 nan 0.000 0.549 69 T N -2.443 112.108 114.554 -0.005 0.000 3.040 69 T HA 0.458 4.808 4.350 -0.000 0.000 0.266 69 T C 0.013 174.777 174.700 0.107 0.000 1.005 69 T CA 1.136 63.327 62.100 0.153 0.000 0.906 69 T CB 0.772 69.694 68.868 0.089 0.000 1.082 69 T HN 0.658 nan 8.240 nan 0.000 0.531 70 D N 0.536 120.794 120.400 -0.236 0.000 2.481 70 D HA 0.534 5.174 4.640 -0.000 0.000 0.246 70 D C -1.415 174.609 176.300 -0.459 0.000 1.109 70 D CA -0.800 53.101 54.000 -0.164 0.000 0.845 70 D CB 0.695 41.424 40.800 -0.118 0.000 1.160 70 D HN 0.143 nan 8.370 nan 0.000 0.534 71 F N 1.054 121.091 119.950 0.147 0.000 2.577 71 F HA 0.607 5.134 4.527 -0.000 0.000 0.318 71 F C 0.459 176.462 175.800 0.338 0.000 1.065 71 F CA -0.652 57.490 58.000 0.237 0.000 0.929 71 F CB 2.551 41.713 39.000 0.269 0.000 1.237 71 F HN -0.007 nan 8.300 nan 0.000 0.468 72 T N 2.759 117.574 114.554 0.435 0.000 2.912 72 T HA 0.554 4.904 4.350 -0.000 0.000 0.299 72 T C -1.760 172.852 174.700 -0.148 0.000 1.052 72 T CA -0.497 61.704 62.100 0.168 0.000 0.996 72 T CB 1.960 70.849 68.868 0.036 0.000 1.070 72 T HN 0.459 nan 8.240 nan 0.000 0.465 73 L N 2.751 123.582 121.223 -0.654 0.000 2.305 73 L HA 0.720 5.060 4.340 -0.000 0.000 0.284 73 L C -0.542 176.026 176.870 -0.504 0.000 1.013 73 L CA 0.175 54.444 54.840 -0.953 0.000 0.819 73 L CB 1.401 42.358 42.059 -1.837 0.000 1.227 73 L HN 0.650 nan 8.230 nan 0.000 0.417 74 T N 6.606 120.968 114.554 -0.320 0.000 2.807 74 T HA 0.609 4.958 4.350 -0.000 0.000 0.279 74 T C -0.204 174.354 174.700 -0.236 0.000 0.993 74 T CA -0.101 61.856 62.100 -0.238 0.000 0.970 74 T CB 0.923 69.693 68.868 -0.163 0.000 0.950 74 T HN 0.450 nan 8.240 nan 0.000 0.441 75 I N 3.168 123.563 120.570 -0.292 0.000 2.464 75 I HA 0.161 4.331 4.170 -0.000 0.000 0.277 75 I C 1.683 177.610 176.117 -0.316 0.000 1.040 75 I CA -0.601 60.452 61.300 -0.411 0.000 1.153 75 I CB 1.407 39.107 38.000 -0.499 0.000 1.274 75 I HN 0.767 nan 8.210 nan 0.000 0.469 76 S N 5.466 121.005 115.700 -0.268 0.000 2.381 76 S HA -0.184 4.285 4.470 -0.000 0.000 0.230 76 S C 0.929 175.424 174.600 -0.175 0.000 1.052 76 S CA 1.096 59.183 58.200 -0.188 0.000 1.068 76 S CB -0.143 62.964 63.200 -0.155 0.000 0.918 76 S HN 0.698 nan 8.310 nan 0.000 0.448 77 R N 0.120 120.492 120.500 -0.213 0.000 2.518 77 R HA 0.446 4.785 4.340 -0.000 0.000 0.296 77 R C -1.966 174.214 176.300 -0.199 0.000 1.080 77 R CA -0.683 55.319 56.100 -0.163 0.000 0.922 77 R CB 1.194 31.426 30.300 -0.114 0.000 1.184 77 R HN 0.087 nan 8.270 nan 0.000 0.445 78 L N 3.783 124.894 121.223 -0.187 0.000 2.638 78 L HA 0.043 4.383 4.340 -0.000 0.000 0.273 78 L C 0.521 177.349 176.870 -0.071 0.000 1.147 78 L CA 0.924 55.619 54.840 -0.242 0.000 0.941 78 L CB -0.153 41.705 42.059 -0.335 0.000 1.251 78 L HN 0.449 nan 8.230 nan 0.000 0.479 79 E N 5.899 126.062 120.200 -0.062 0.000 2.314 79 E HA 0.235 4.585 4.350 -0.000 0.000 0.262 79 E C -1.594 175.139 176.600 0.222 0.000 1.093 79 E CA -1.888 54.551 56.400 0.065 0.000 0.908 79 E CB 0.264 29.982 29.700 0.029 0.000 1.091 79 E HN 0.273 nan 8.360 nan 0.000 0.425 80 P HA -0.218 nan 4.420 nan 0.000 0.216 80 P C 1.129 178.617 177.300 0.313 0.000 1.150 80 P CA 1.672 64.939 63.100 0.277 0.000 0.843 80 P CB 0.185 31.959 31.700 0.123 0.000 0.787 81 E N -0.844 119.482 120.200 0.211 0.000 2.358 81 E HA -0.127 4.222 4.350 -0.000 0.000 0.195 81 E C 0.642 177.372 176.600 0.216 0.000 1.010 81 E CA 0.747 57.260 56.400 0.187 0.000 0.856 81 E CB -0.695 29.091 29.700 0.143 0.000 0.795 81 E HN 0.197 nan 8.360 nan 0.000 0.504 82 D N 0.529 121.044 120.400 0.192 0.000 2.363 82 D HA 0.010 4.650 4.640 -0.000 0.000 0.226 82 D C -0.484 175.861 176.300 0.075 0.000 1.020 82 D CA 0.365 54.464 54.000 0.165 0.000 0.892 82 D CB -0.230 40.549 40.800 -0.034 0.000 0.900 82 D HN 0.169 nan 8.370 nan 0.000 0.531 83 F N 0.968 121.028 119.950 0.184 0.000 2.404 83 F HA 0.479 5.006 4.527 -0.000 0.000 0.359 83 F C 0.873 176.754 175.800 0.135 0.000 1.134 83 F CA -0.348 57.754 58.000 0.170 0.000 1.160 83 F CB 0.601 39.663 39.000 0.103 0.000 1.186 83 F HN -0.154 nan 8.300 nan 0.000 0.526 84 A N 1.787 124.754 122.820 0.245 0.000 2.809 84 A HA 0.779 5.099 4.320 -0.000 0.000 0.310 84 A C -1.565 176.015 177.584 -0.006 0.000 1.138 84 A CA -0.711 51.364 52.037 0.063 0.000 0.610 84 A CB 0.459 19.406 19.000 -0.087 0.000 1.432 84 A HN 0.157 nan 8.150 nan 0.000 0.597 85 V N 0.151 119.964 119.914 -0.169 0.000 2.532 85 V HA 0.571 4.690 4.120 -0.000 0.000 0.295 85 V C -1.281 174.558 176.094 -0.425 0.000 1.041 85 V CA -0.143 62.040 62.300 -0.194 0.000 0.926 85 V CB 1.014 32.710 31.823 -0.211 0.000 0.992 85 V HN 0.638 nan 8.190 nan 0.000 0.457 86 Y N 2.805 123.031 120.300 -0.124 0.000 2.361 86 Y HA 0.634 5.184 4.550 -0.000 0.000 0.337 86 Y C -0.711 175.192 175.900 0.004 0.000 0.965 86 Y CA -0.585 57.548 58.100 0.055 0.000 1.091 86 Y CB 1.761 40.321 38.460 0.166 0.000 1.182 86 Y HN 0.519 nan 8.280 nan 0.000 0.450 87 Y N 1.994 122.538 120.300 0.406 0.000 2.393 87 Y HA 0.548 5.098 4.550 -0.000 0.000 0.341 87 Y C 0.078 176.169 175.900 0.319 0.000 0.988 87 Y CA -1.411 56.877 58.100 0.315 0.000 1.078 87 Y CB 1.410 39.967 38.460 0.162 0.000 1.203 87 Y HN 0.722 nan 8.280 nan 0.000 0.453 88 c N 2.158 120.873 118.600 0.191 0.000 2.391 88 c HA 0.798 5.368 4.570 -0.000 0.000 0.339 88 c C -0.574 173.507 174.090 -0.015 0.000 1.205 88 c CA -0.747 55.375 56.329 -0.345 0.000 1.937 88 c CB 0.975 42.837 42.510 -1.081 0.000 2.341 88 c HN 0.905 nan 8.230 nan 0.000 0.516 89 Q N 2.126 121.861 119.800 -0.108 0.000 2.347 89 Q HA 0.403 4.743 4.340 -0.000 0.000 0.271 89 Q C -1.446 174.447 176.000 -0.179 0.000 1.064 89 Q CA -0.150 55.523 55.803 -0.217 0.000 0.800 89 Q CB 1.938 30.470 28.738 -0.344 0.000 1.304 89 Q HN 0.917 nan 8.270 nan 0.000 0.438 90 Q N 3.649 123.323 119.800 -0.209 0.000 2.307 90 Q HA 0.183 4.523 4.340 -0.000 0.000 0.262 90 Q C -1.601 174.384 176.000 -0.024 0.000 0.961 90 Q CA -0.359 55.353 55.803 -0.152 0.000 0.882 90 Q CB 0.841 29.456 28.738 -0.205 0.000 1.264 90 Q HN 0.831 nan 8.270 nan 0.000 0.446 91 Y N 1.736 121.921 120.300 -0.191 0.000 2.696 91 Y HA 0.510 5.060 4.550 -0.000 0.000 0.255 91 Y C 0.942 176.785 175.900 -0.094 0.000 1.103 91 Y CA -0.635 57.380 58.100 -0.142 0.000 1.126 91 Y CB -0.028 38.359 38.460 -0.122 0.000 1.197 91 Y HN 0.555 nan 8.280 nan 0.000 0.574 92 G N 0.759 109.400 108.800 -0.265 0.000 2.848 92 G HA2 0.163 4.122 3.960 -0.000 0.000 0.208 92 G HA3 0.163 4.122 3.960 -0.000 0.000 0.208 92 G C 0.250 175.083 174.900 -0.111 0.000 1.152 92 G CA 0.544 45.505 45.100 -0.232 0.000 0.789 92 G HN 0.559 nan 8.290 nan 0.000 0.531 93 Q N -2.554 117.205 119.800 -0.069 0.000 2.534 93 Q HA 0.438 4.778 4.340 -0.000 0.000 0.290 93 Q C 0.388 176.377 176.000 -0.018 0.000 0.991 93 Q CA -0.497 55.284 55.803 -0.037 0.000 0.783 93 Q CB 0.668 29.385 28.738 -0.036 0.000 1.470 93 Q HN -0.092 nan 8.270 nan 0.000 0.406 94 S N -0.070 115.623 115.700 -0.012 0.000 2.389 94 S HA -0.163 4.307 4.470 -0.000 0.000 0.231 94 S C 0.860 175.452 174.600 -0.013 0.000 1.052 94 S CA 1.494 59.690 58.200 -0.007 0.000 1.053 94 S CB -0.278 62.918 63.200 -0.007 0.000 0.886 94 S HN 0.498 nan 8.310 nan 0.000 0.456 95 L N 2.572 123.783 121.223 -0.020 0.000 2.356 95 L HA 0.410 4.750 4.340 -0.000 0.000 0.282 95 L C 0.166 177.011 176.870 -0.043 0.000 1.132 95 L CA -0.191 54.633 54.840 -0.026 0.000 0.923 95 L CB -0.099 41.947 42.059 -0.021 0.000 1.278 95 L HN -0.032 nan 8.230 nan 0.000 0.436 96 S N 3.405 119.071 115.700 -0.057 0.000 2.576 96 S HA 0.693 5.163 4.470 -0.000 0.000 0.276 96 S C 0.125 174.634 174.600 -0.150 0.000 1.339 96 S CA 0.173 58.309 58.200 -0.107 0.000 1.039 96 S CB 0.200 63.319 63.200 -0.135 0.000 0.902 96 S HN 0.850 nan 8.310 nan 0.000 0.516 97 T N 1.687 116.115 114.554 -0.210 0.000 2.900 97 T HA 0.693 5.043 4.350 -0.000 0.000 0.303 97 T C -1.018 173.520 174.700 -0.270 0.000 1.142 97 T CA -0.669 61.332 62.100 -0.166 0.000 1.007 97 T CB 0.772 69.603 68.868 -0.062 0.000 1.156 97 T HN 0.375 nan 8.240 nan 0.000 0.490 98 F N 0.344 120.265 119.950 -0.047 0.000 2.483 98 F HA 0.746 5.273 4.527 -0.000 0.000 0.329 98 F C 1.172 176.977 175.800 0.009 0.000 1.064 98 F CA -0.325 57.651 58.000 -0.041 0.000 0.986 98 F CB 1.788 40.720 39.000 -0.113 0.000 1.218 98 F HN 1.026 nan 8.300 nan 0.000 0.484 99 G N 0.295 109.278 108.800 0.306 0.000 2.528 99 G HA2 0.266 4.225 3.960 -0.000 0.000 0.289 99 G HA3 0.266 4.225 3.960 -0.000 0.000 0.289 99 G C 0.140 175.233 174.900 0.322 0.000 1.192 99 G CA -0.396 44.839 45.100 0.225 0.000 0.921 99 G HN 0.490 nan 8.290 nan 0.000 0.512 100 Q N -0.289 119.652 119.800 0.234 0.000 2.437 100 Q HA 0.150 4.490 4.340 -0.000 0.000 0.210 100 Q C 1.414 177.565 176.000 0.252 0.000 0.972 100 Q CA 0.859 56.810 55.803 0.246 0.000 0.903 100 Q CB -0.386 28.439 28.738 0.145 0.000 0.967 100 Q HN 1.246 nan 8.270 nan 0.000 0.486 101 G N -0.034 108.851 108.800 0.141 0.000 2.712 101 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 101 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 101 G C -0.732 174.114 174.900 -0.091 0.000 1.321 101 G CA -0.323 44.622 45.100 -0.258 0.000 0.813 101 G HN 0.076 nan 8.290 nan 0.000 0.599 102 T N 1.627 116.152 114.554 -0.047 0.000 2.841 102 T HA 0.535 4.885 4.350 -0.000 0.000 0.285 102 T C 0.168 174.918 174.700 0.083 0.000 0.991 102 T CA -0.578 61.558 62.100 0.060 0.000 0.966 102 T CB 1.630 70.579 68.868 0.136 0.000 0.962 102 T HN 0.729 nan 8.240 nan 0.000 0.438 103 K N 2.967 123.412 120.400 0.075 0.000 2.227 103 K HA 0.535 4.855 4.320 -0.000 0.000 0.280 103 K C -0.933 175.771 176.600 0.173 0.000 1.041 103 K CA -0.531 55.825 56.287 0.115 0.000 0.905 103 K CB 0.673 33.227 32.500 0.090 0.000 1.068 103 K HN 0.324 nan 8.250 nan 0.000 0.470 104 V N 5.769 125.827 119.914 0.238 0.000 2.275 104 V HA 0.134 4.254 4.120 -0.000 0.000 0.272 104 V C -0.403 175.947 176.094 0.427 0.000 1.028 104 V CA -0.705 61.745 62.300 0.250 0.000 0.810 104 V CB 0.529 32.438 31.823 0.143 0.000 1.043 104 V HN 0.883 nan 8.190 nan 0.000 0.453 105 E N 3.882 124.328 120.200 0.410 0.000 2.250 105 E HA 0.659 5.009 4.350 -0.000 0.000 0.265 105 E C -0.736 176.098 176.600 0.391 0.000 1.033 105 E CA -0.911 55.739 56.400 0.416 0.000 0.888 105 E CB 1.613 31.521 29.700 0.347 0.000 1.151 105 E HN 0.240 nan 8.360 nan 0.000 0.412 106 V N 1.735 121.616 119.914 -0.056 0.000 2.555 106 V HA 0.067 4.187 4.120 -0.000 0.000 0.286 106 V C 0.375 176.428 176.094 -0.068 0.000 1.044 106 V CA -0.297 61.761 62.300 -0.403 0.000 1.026 106 V CB 0.558 31.927 31.823 -0.757 0.000 0.981 106 V HN 0.629 nan 8.190 nan 0.000 0.480 107 K N 5.415 125.810 120.400 -0.009 0.000 2.234 107 K HA 0.588 4.908 4.320 -0.000 0.000 0.282 107 K C -0.073 176.396 176.600 -0.219 0.000 1.039 107 K CA -0.601 55.693 56.287 0.011 0.000 0.928 107 K CB 0.706 33.263 32.500 0.095 0.000 1.039 107 K HN 0.891 nan 8.250 nan 0.000 0.470 108 R N 0.256 120.455 120.500 -0.502 0.000 2.795 108 R HA 0.300 4.640 4.340 -0.000 0.000 0.268 108 R C -1.014 175.035 176.300 -0.418 0.000 1.041 108 R CA -0.901 54.906 56.100 -0.489 0.000 0.927 108 R CB 0.014 29.961 30.300 -0.589 0.000 1.235 108 R HN 0.539 nan 8.270 nan 0.000 0.463 109 T N -0.837 113.577 114.554 -0.234 0.000 2.932 109 T HA 0.257 4.607 4.350 -0.000 0.000 0.312 109 T C 0.588 175.282 174.700 -0.010 0.000 1.071 109 T CA -0.745 61.304 62.100 -0.085 0.000 1.128 109 T CB 0.593 69.433 68.868 -0.047 0.000 0.984 109 T HN 0.368 nan 8.240 nan 0.000 0.549 110 V N 2.109 122.095 119.914 0.119 0.000 2.694 110 V HA 0.436 4.556 4.120 -0.000 0.000 0.306 110 V C 0.776 176.996 176.094 0.210 0.000 1.054 110 V CA 0.252 62.697 62.300 0.243 0.000 1.161 110 V CB -0.094 31.826 31.823 0.161 0.000 0.916 110 V HN 1.281 nan 8.190 nan 0.000 0.490 111 A N 4.316 127.332 122.820 0.327 0.000 2.402 111 A HA 0.806 5.126 4.320 -0.000 0.000 0.291 111 A C -0.090 177.709 177.584 0.359 0.000 1.051 111 A CA -0.159 52.035 52.037 0.263 0.000 0.716 111 A CB 1.215 20.331 19.000 0.194 0.000 1.223 111 A HN 1.367 nan 8.150 nan 0.000 0.425 112 A N 4.340 127.323 122.820 0.272 0.000 2.425 112 A HA 0.684 5.004 4.320 -0.000 0.000 0.249 112 A C -2.112 175.578 177.584 0.177 0.000 1.084 112 A CA -1.066 51.132 52.037 0.269 0.000 0.781 112 A CB -0.292 18.810 19.000 0.169 0.000 1.019 112 A HN 0.608 nan 8.150 nan 0.000 0.490 113 P HA 0.226 nan 4.420 nan 0.000 0.277 113 P C -0.686 176.637 177.300 0.039 0.000 1.240 113 P CA -0.296 62.855 63.100 0.085 0.000 0.798 113 P CB 1.104 32.707 31.700 -0.161 0.000 0.979 114 S N 0.948 116.708 115.700 0.099 0.000 2.410 114 S HA 0.286 4.756 4.470 -0.000 0.000 0.304 114 S C 0.301 174.863 174.600 -0.063 0.000 1.095 114 S CA -0.614 57.590 58.200 0.008 0.000 1.089 114 S CB 0.172 63.491 63.200 0.199 0.000 0.968 114 S HN 0.185 nan 8.310 nan 0.000 0.480 115 V N 4.566 124.313 119.914 -0.279 0.000 2.607 115 V HA 0.562 4.682 4.120 -0.000 0.000 0.289 115 V C -0.443 175.332 176.094 -0.532 0.000 1.053 115 V CA -0.273 61.888 62.300 -0.231 0.000 0.996 115 V CB 0.278 31.984 31.823 -0.194 0.000 0.995 115 V HN 0.734 nan 8.190 nan 0.000 0.476 116 F N 3.394 123.335 119.950 -0.014 0.000 2.626 116 F HA 0.712 5.239 4.527 -0.000 0.000 0.311 116 F C -0.344 175.406 175.800 -0.083 0.000 1.088 116 F CA -0.668 57.274 58.000 -0.097 0.000 0.949 116 F CB 2.075 41.020 39.000 -0.091 0.000 1.322 116 F HN 0.335 nan 8.300 nan 0.000 0.461 117 I N 1.735 122.272 120.570 -0.055 0.000 2.607 117 I HA 0.558 4.728 4.170 -0.000 0.000 0.290 117 I C -1.954 174.070 176.117 -0.156 0.000 1.129 117 I CA -0.584 60.785 61.300 0.115 0.000 1.042 117 I CB 1.505 39.678 38.000 0.289 0.000 1.242 117 I HN 0.433 nan 8.210 nan 0.000 0.421 118 F N 7.268 127.342 119.950 0.206 0.000 2.477 118 F HA 0.598 5.125 4.527 -0.000 0.000 0.335 118 F C -2.352 173.382 175.800 -0.110 0.000 1.130 118 F CA -2.519 55.485 58.000 0.007 0.000 0.948 118 F CB 1.200 40.208 39.000 0.013 0.000 1.154 118 F HN 0.214 nan 8.300 nan 0.000 0.439 119 P HA 0.165 nan 4.420 nan 0.000 0.274 119 P C -2.460 174.732 177.300 -0.181 0.000 1.231 119 P CA -1.136 61.675 63.100 -0.481 0.000 0.790 119 P CB 0.061 31.226 31.700 -0.893 0.000 0.951 120 P HA -0.002 nan 4.420 nan 0.000 0.268 120 P C -0.179 177.028 177.300 -0.155 0.000 1.204 120 P CA 0.145 63.105 63.100 -0.235 0.000 0.768 120 P CB 0.341 31.771 31.700 -0.451 0.000 0.842 121 S N 1.882 117.520 115.700 -0.105 0.000 2.576 121 S HA 0.016 4.486 4.470 -0.000 0.000 0.272 121 S C 0.824 175.392 174.600 -0.052 0.000 1.352 121 S CA -0.179 57.982 58.200 -0.065 0.000 1.021 121 S CB 0.247 63.415 63.200 -0.053 0.000 0.887 121 S HN 0.343 nan 8.310 nan 0.000 0.542 122 D N 1.147 121.532 120.400 -0.024 0.000 2.218 122 D HA -0.058 4.582 4.640 -0.000 0.000 0.204 122 D C 1.812 178.105 176.300 -0.013 0.000 0.976 122 D CA 1.365 55.362 54.000 -0.005 0.000 0.853 122 D CB -0.248 40.555 40.800 0.006 0.000 0.939 122 D HN 0.800 nan 8.370 nan 0.000 0.481 123 E N 0.472 120.659 120.200 -0.022 0.000 2.051 123 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 123 E C 2.023 178.606 176.600 -0.029 0.000 0.991 123 E CA 0.747 57.133 56.400 -0.023 0.000 0.799 123 E CB -0.111 29.573 29.700 -0.027 0.000 0.748 123 E HN 0.320 nan 8.360 nan 0.000 0.449 124 Q N 0.476 120.249 119.800 -0.045 0.000 2.079 124 Q HA -0.151 4.189 4.340 -0.000 0.000 0.200 124 Q C 2.215 178.185 176.000 -0.050 0.000 0.974 124 Q CA 0.709 56.479 55.803 -0.056 0.000 0.840 124 Q CB 0.145 28.833 28.738 -0.083 0.000 0.898 124 Q HN 0.220 nan 8.270 nan 0.000 0.430 125 L N 1.088 122.283 121.223 -0.047 0.000 2.127 125 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 125 L C 1.766 178.638 176.870 0.004 0.000 1.089 125 L CA 1.712 56.541 54.840 -0.018 0.000 0.757 125 L CB -0.715 41.356 42.059 0.019 0.000 0.899 125 L HN 0.250 nan 8.230 nan 0.000 0.434 126 K N -0.876 119.523 120.400 -0.001 0.000 2.569 126 K HA 0.036 4.356 4.320 -0.000 0.000 0.193 126 K C 1.520 178.119 176.600 -0.002 0.000 1.026 126 K CA 0.125 56.415 56.287 0.004 0.000 1.093 126 K CB 0.200 32.701 32.500 0.003 0.000 0.849 126 K HN 0.165 nan 8.250 nan 0.000 0.509 127 S N -0.734 114.961 115.700 -0.009 0.000 2.520 127 S HA 0.133 4.603 4.470 -0.000 0.000 0.219 127 S C 1.160 175.755 174.600 -0.009 0.000 1.028 127 S CA 0.396 58.589 58.200 -0.012 0.000 0.921 127 S CB 1.140 64.326 63.200 -0.022 0.000 0.844 127 S HN 0.561 nan 8.310 nan 0.000 0.495 128 G N 1.296 110.093 108.800 -0.004 0.000 2.179 128 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.220 128 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.220 128 G C 0.063 174.960 174.900 -0.005 0.000 0.990 128 G CA 0.128 45.229 45.100 0.003 0.000 0.646 128 G HN 0.454 nan 8.290 nan 0.000 0.517 129 T N 0.026 114.565 114.554 -0.026 0.000 2.909 129 T HA 0.785 5.135 4.350 -0.000 0.000 0.299 129 T C -0.376 174.265 174.700 -0.097 0.000 1.073 129 T CA 0.322 62.393 62.100 -0.049 0.000 0.999 129 T CB 2.089 70.925 68.868 -0.052 0.000 1.098 129 T HN 1.522 nan 8.240 nan 0.000 0.477 130 A N 1.797 124.530 122.820 -0.145 0.000 2.343 130 A HA 0.777 5.096 4.320 -0.000 0.000 0.308 130 A C -0.368 177.045 177.584 -0.284 0.000 1.092 130 A CA -0.700 51.161 52.037 -0.292 0.000 0.751 130 A CB 1.117 19.808 19.000 -0.514 0.000 1.203 130 A HN 0.654 nan 8.150 nan 0.000 0.452 131 S N 0.952 116.491 115.700 -0.269 0.000 2.478 131 S HA 0.583 5.053 4.470 -0.000 0.000 0.312 131 S C -0.510 173.964 174.600 -0.211 0.000 1.094 131 S CA -0.495 57.576 58.200 -0.215 0.000 1.081 131 S CB 1.468 64.584 63.200 -0.141 0.000 1.007 131 S HN 0.621 nan 8.310 nan 0.000 0.475 132 V N 3.940 123.721 119.914 -0.223 0.000 2.409 132 V HA 0.461 4.581 4.120 -0.000 0.000 0.291 132 V C -0.295 175.848 176.094 0.082 0.000 1.020 132 V CA -0.675 61.580 62.300 -0.077 0.000 0.848 132 V CB 1.459 33.195 31.823 -0.145 0.000 0.990 132 V HN 0.673 nan 8.190 nan 0.000 0.430 133 V N 3.829 123.940 119.914 0.329 0.000 2.483 133 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 133 V C -0.091 176.412 176.094 0.682 0.000 1.035 133 V CA -0.478 62.090 62.300 0.447 0.000 0.896 133 V CB 1.797 33.744 31.823 0.206 0.000 0.986 133 V HN 0.996 nan 8.190 nan 0.000 0.447 134 c N 6.879 125.839 118.600 0.600 0.000 2.340 134 c HA 0.767 5.337 4.570 -0.000 0.000 0.323 134 c C -0.623 173.647 174.090 0.299 0.000 1.260 134 c CA -0.635 55.909 56.329 0.357 0.000 1.464 134 c CB 0.387 42.857 42.510 -0.067 0.000 2.156 134 c HN 0.841 nan 8.230 nan 0.000 0.476 135 L N 6.792 128.238 121.223 0.371 0.000 2.307 135 L HA 0.762 5.102 4.340 -0.000 0.000 0.284 135 L C -1.187 175.857 176.870 0.290 0.000 1.023 135 L CA -0.123 54.920 54.840 0.340 0.000 0.810 135 L CB 1.329 43.648 42.059 0.433 0.000 1.231 135 L HN 0.595 nan 8.230 nan 0.000 0.423 136 L N 5.721 127.067 121.223 0.205 0.000 2.313 136 L HA 0.456 4.796 4.340 -0.000 0.000 0.273 136 L C 0.055 177.117 176.870 0.320 0.000 1.028 136 L CA 0.139 55.057 54.840 0.131 0.000 0.871 136 L CB 0.703 42.673 42.059 -0.147 0.000 1.242 136 L HN 0.678 nan 8.230 nan 0.000 0.434 137 N N 2.767 121.671 118.700 0.340 0.000 2.499 137 N HA 0.126 4.866 4.740 -0.000 0.000 0.281 137 N C -0.362 175.336 175.510 0.314 0.000 1.098 137 N CA -0.580 52.662 53.050 0.321 0.000 0.979 137 N CB 0.538 39.213 38.487 0.313 0.000 1.121 137 N HN 0.521 nan 8.380 nan 0.000 0.466 138 N N 2.474 121.301 118.700 0.212 0.000 2.676 138 N HA -0.238 4.502 4.740 -0.000 0.000 0.290 138 N C -1.152 174.463 175.510 0.175 0.000 1.109 138 N CA 1.086 54.200 53.050 0.106 0.000 0.779 138 N CB -1.209 37.322 38.487 0.073 0.000 0.947 138 N HN 0.389 nan 8.380 nan 0.000 0.566 139 F N -0.777 119.214 119.950 0.068 0.000 2.639 139 F HA 0.871 5.398 4.527 -0.000 0.000 0.339 139 F C -0.432 175.497 175.800 0.215 0.000 1.071 139 F CA -1.510 56.518 58.000 0.047 0.000 0.994 139 F CB 1.231 40.097 39.000 -0.223 0.000 1.341 139 F HN 0.106 nan 8.300 nan 0.000 0.498 140 Y N 1.101 121.586 120.300 0.309 0.000 2.457 140 Y HA 0.416 4.966 4.550 -0.000 0.000 0.322 140 Y C -2.989 173.204 175.900 0.489 0.000 1.218 140 Y CA -2.080 56.202 58.100 0.303 0.000 1.116 140 Y CB 1.841 40.372 38.460 0.117 0.000 1.335 140 Y HN 0.546 nan 8.280 nan 0.000 0.452 141 P HA 0.105 nan 4.420 nan 0.000 0.288 141 P C 0.116 177.352 177.300 -0.106 0.000 1.291 141 P CA 0.178 62.817 63.100 -0.768 0.000 0.766 141 P CB 1.022 32.429 31.700 -0.489 0.000 1.242 142 R N 0.121 120.464 120.500 -0.262 0.000 2.073 142 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 142 R C 0.294 176.633 176.300 0.066 0.000 1.134 142 R CA 1.394 57.292 56.100 -0.337 0.000 0.952 142 R CB -1.524 28.356 30.300 -0.699 0.000 0.850 142 R HN 0.415 nan 8.270 nan 0.000 0.433 143 E N 0.081 120.307 120.200 0.043 0.000 2.652 143 E HA 0.261 4.611 4.350 -0.000 0.000 0.255 143 E C -0.950 175.766 176.600 0.192 0.000 0.952 143 E CA 1.233 57.686 56.400 0.088 0.000 0.947 143 E CB 0.668 30.396 29.700 0.046 0.000 0.912 143 E HN 0.452 nan 8.360 nan 0.000 0.489 144 A N 3.316 126.184 122.820 0.079 0.000 2.547 144 A HA 0.472 4.791 4.320 -0.000 0.000 0.298 144 A C -1.078 176.466 177.584 -0.066 0.000 1.062 144 A CA -0.904 51.111 52.037 -0.037 0.000 0.748 144 A CB 1.136 19.915 19.000 -0.367 0.000 1.288 144 A HN 0.417 nan 8.150 nan 0.000 0.396 145 K N 1.882 122.241 120.400 -0.068 0.000 2.244 145 K HA 0.740 5.060 4.320 -0.000 0.000 0.260 145 K C -1.393 175.144 176.600 -0.105 0.000 0.951 145 K CA -0.449 55.801 56.287 -0.062 0.000 0.826 145 K CB 1.685 34.164 32.500 -0.036 0.000 1.108 145 K HN 0.502 nan 8.250 nan 0.000 0.433 146 V N 4.323 124.176 119.914 -0.102 0.000 2.540 146 V HA 0.348 4.468 4.120 -0.000 0.000 0.302 146 V C -0.804 175.198 176.094 -0.153 0.000 1.035 146 V CA -0.764 61.434 62.300 -0.171 0.000 0.873 146 V CB 1.742 33.450 31.823 -0.191 0.000 0.992 146 V HN 0.812 nan 8.190 nan 0.000 0.428 147 Q N 2.816 122.484 119.800 -0.221 0.000 2.337 147 Q HA 0.428 4.768 4.340 -0.000 0.000 0.270 147 Q C -1.685 174.189 176.000 -0.210 0.000 1.043 147 Q CA -0.527 55.198 55.803 -0.130 0.000 0.794 147 Q CB 2.936 31.638 28.738 -0.060 0.000 1.281 147 Q HN 0.714 nan 8.270 nan 0.000 0.446 148 W N 1.894 123.196 121.300 0.004 0.000 2.449 148 W HA 0.453 5.113 4.660 -0.000 0.000 0.331 148 W C -0.044 176.462 176.519 -0.021 0.000 1.119 148 W CA -0.377 56.973 57.345 0.008 0.000 1.240 148 W CB 1.200 30.679 29.460 0.031 0.000 1.251 148 W HN 0.221 nan 8.180 nan 0.000 0.576 149 K N 2.054 122.581 120.400 0.212 0.000 2.565 149 K HA 0.471 4.791 4.320 -0.000 0.000 0.249 149 K C -1.569 175.016 176.600 -0.025 0.000 0.958 149 K CA -0.871 55.453 56.287 0.061 0.000 0.806 149 K CB 2.250 34.752 32.500 0.004 0.000 1.194 149 K HN 0.139 nan 8.250 nan 0.000 0.434 150 V N 2.940 122.779 119.914 -0.125 0.000 2.347 150 V HA 0.142 4.262 4.120 -0.000 0.000 0.280 150 V C -0.056 175.919 176.094 -0.199 0.000 1.021 150 V CA -0.634 61.450 62.300 -0.360 0.000 0.847 150 V CB 1.163 32.658 31.823 -0.546 0.000 0.990 150 V HN 0.864 nan 8.190 nan 0.000 0.444 151 D N 4.221 124.504 120.400 -0.195 0.000 2.689 151 D HA -0.225 4.415 4.640 -0.000 0.000 0.237 151 D C 0.974 177.245 176.300 -0.048 0.000 1.148 151 D CA 1.312 55.265 54.000 -0.077 0.000 0.656 151 D CB -0.868 39.944 40.800 0.020 0.000 1.050 151 D HN 1.008 nan 8.370 nan 0.000 0.426 152 N N -1.986 116.677 118.700 -0.062 0.000 2.778 152 N HA -0.273 4.467 4.740 -0.000 0.000 0.249 152 N C -0.412 175.083 175.510 -0.024 0.000 1.069 152 N CA 1.383 54.410 53.050 -0.039 0.000 0.831 152 N CB -0.655 37.813 38.487 -0.031 0.000 1.142 152 N HN 0.576 nan 8.380 nan 0.000 0.573 153 A N 0.617 123.421 122.820 -0.026 0.000 2.260 153 A HA 0.515 4.835 4.320 -0.000 0.000 0.312 153 A C 0.400 177.981 177.584 -0.004 0.000 1.321 153 A CA -0.545 51.485 52.037 -0.011 0.000 0.928 153 A CB 0.390 19.389 19.000 -0.002 0.000 1.158 153 A HN 0.469 nan 8.150 nan 0.000 0.542 154 L N 3.017 124.246 121.223 0.010 0.000 2.584 154 L HA 0.042 4.382 4.340 -0.000 0.000 0.272 154 L C 0.077 176.971 176.870 0.040 0.000 1.195 154 L CA 0.008 54.866 54.840 0.030 0.000 0.920 154 L CB 0.371 42.444 42.059 0.023 0.000 1.173 154 L HN 0.650 nan 8.230 nan 0.000 0.489 155 Q N 3.605 123.452 119.800 0.079 0.000 2.312 155 Q HA 0.414 4.754 4.340 -0.000 0.000 0.236 155 Q C -0.615 175.430 176.000 0.075 0.000 0.965 155 Q CA -0.198 55.649 55.803 0.072 0.000 0.894 155 Q CB 1.754 30.558 28.738 0.111 0.000 1.225 155 Q HN 0.715 nan 8.270 nan 0.000 0.478 156 S N -1.352 114.376 115.700 0.046 0.000 2.548 156 S HA 0.500 4.970 4.470 -0.000 0.000 0.278 156 S C 0.104 174.720 174.600 0.026 0.000 1.150 156 S CA 0.423 58.650 58.200 0.044 0.000 0.907 156 S CB 0.847 64.068 63.200 0.035 0.000 1.108 156 S HN 0.897 nan 8.310 nan 0.000 0.459 157 G N 3.585 112.403 108.800 0.029 0.000 2.162 157 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 157 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 157 G C -0.040 174.861 174.900 0.001 0.000 0.976 157 G CA 0.704 45.814 45.100 0.016 0.000 0.655 157 G HN 1.436 nan 8.290 nan 0.000 0.533 158 N N -0.362 118.331 118.700 -0.011 0.000 2.433 158 N HA 0.441 5.181 4.740 -0.000 0.000 0.270 158 N C -0.076 175.381 175.510 -0.087 0.000 1.354 158 N CA 0.401 53.422 53.050 -0.048 0.000 0.889 158 N CB 0.383 38.831 38.487 -0.065 0.000 1.285 158 N HN 0.906 nan 8.380 nan 0.000 0.503 159 S N -1.078 114.603 115.700 -0.032 0.000 2.541 159 S HA 0.618 5.088 4.470 -0.000 0.000 0.271 159 S C -1.210 173.419 174.600 0.047 0.000 1.133 159 S CA -0.784 57.407 58.200 -0.015 0.000 0.876 159 S CB 2.284 65.524 63.200 0.066 0.000 1.105 159 S HN 0.161 nan 8.310 nan 0.000 0.470 160 Q N 0.768 120.603 119.800 0.059 0.000 2.423 160 Q HA 0.634 4.974 4.340 -0.000 0.000 0.278 160 Q C -1.365 174.695 176.000 0.100 0.000 1.097 160 Q CA -0.859 54.984 55.803 0.065 0.000 0.809 160 Q CB 2.735 31.493 28.738 0.034 0.000 1.391 160 Q HN 0.897 nan 8.270 nan 0.000 0.428 161 E N -0.440 119.814 120.200 0.091 0.000 2.390 161 E HA 0.702 5.052 4.350 -0.000 0.000 0.277 161 E C -1.399 175.247 176.600 0.076 0.000 0.939 161 E CA -0.922 55.539 56.400 0.101 0.000 0.769 161 E CB 2.032 31.802 29.700 0.116 0.000 1.251 161 E HN 0.525 nan 8.360 nan 0.000 0.450 162 S N 0.460 116.208 115.700 0.080 0.000 2.549 162 S HA 0.662 5.132 4.470 -0.000 0.000 0.280 162 S C -0.853 173.799 174.600 0.088 0.000 1.109 162 S CA -0.738 57.503 58.200 0.068 0.000 0.905 162 S CB 1.662 64.894 63.200 0.054 0.000 1.081 162 S HN 0.397 nan 8.310 nan 0.000 0.477 163 V N 2.427 122.390 119.914 0.081 0.000 2.667 163 V HA 0.697 4.817 4.120 -0.000 0.000 0.308 163 V C 0.830 176.984 176.094 0.101 0.000 1.048 163 V CA -0.485 61.878 62.300 0.106 0.000 0.928 163 V CB 1.914 33.781 31.823 0.074 0.000 1.004 163 V HN 1.162 nan 8.190 nan 0.000 0.444 164 T N 0.421 115.051 114.554 0.126 0.000 2.847 164 T HA 0.425 4.775 4.350 -0.000 0.000 0.279 164 T C -0.063 174.737 174.700 0.166 0.000 0.984 164 T CA -0.720 61.446 62.100 0.109 0.000 0.988 164 T CB 1.024 69.939 68.868 0.078 0.000 1.040 164 T HN 0.560 nan 8.240 nan 0.000 0.528 165 E N 0.918 121.188 120.200 0.118 0.000 2.390 165 E HA 0.058 4.408 4.350 -0.000 0.000 0.261 165 E C 0.246 176.889 176.600 0.072 0.000 1.076 165 E CA -0.202 56.283 56.400 0.142 0.000 0.905 165 E CB 0.578 30.326 29.700 0.079 0.000 0.984 165 E HN 0.748 nan 8.360 nan 0.000 0.427 166 Q N 1.799 121.612 119.800 0.022 0.000 2.269 166 Q HA -0.120 4.220 4.340 -0.000 0.000 0.300 166 Q C -0.532 175.315 176.000 -0.255 0.000 1.070 166 Q CA 0.184 55.715 55.803 -0.453 0.000 0.957 166 Q CB 0.364 28.839 28.738 -0.438 0.000 1.131 166 Q HN 0.317 nan 8.270 nan 0.000 0.377 167 D N 1.546 121.774 120.400 -0.287 0.000 2.455 167 D HA -0.054 4.586 4.640 -0.000 0.000 0.241 167 D C 0.809 177.013 176.300 -0.160 0.000 1.138 167 D CA 0.704 54.601 54.000 -0.172 0.000 0.877 167 D CB 0.899 41.605 40.800 -0.156 0.000 1.187 167 D HN 0.595 nan 8.370 nan 0.000 0.451 168 S N 3.234 118.871 115.700 -0.105 0.000 2.453 168 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 168 S C 1.418 175.956 174.600 -0.102 0.000 1.005 168 S CA 0.445 58.589 58.200 -0.094 0.000 0.949 168 S CB 0.010 63.181 63.200 -0.049 0.000 0.774 168 S HN 0.372 nan 8.310 nan 0.000 0.510 169 K N 2.182 122.525 120.400 -0.095 0.000 2.054 169 K HA 0.065 4.385 4.320 -0.000 0.000 0.207 169 K C 1.742 178.276 176.600 -0.110 0.000 1.031 169 K CA 1.614 57.849 56.287 -0.086 0.000 0.952 169 K CB -0.950 31.512 32.500 -0.062 0.000 0.775 169 K HN 0.637 nan 8.250 nan 0.000 0.447 170 D N -0.283 120.049 120.400 -0.114 0.000 2.348 170 D HA 0.010 4.650 4.640 -0.000 0.000 0.211 170 D C -0.152 176.037 176.300 -0.185 0.000 0.998 170 D CA 0.250 54.175 54.000 -0.126 0.000 0.873 170 D CB 0.157 40.902 40.800 -0.092 0.000 0.925 170 D HN -0.037 nan 8.370 nan 0.000 0.524 171 S N -0.987 114.580 115.700 -0.221 0.000 3.672 171 S HA -0.168 4.302 4.470 -0.000 0.000 0.319 171 S C 0.328 174.736 174.600 -0.319 0.000 1.151 171 S CA 0.869 58.892 58.200 -0.295 0.000 0.911 171 S CB -2.634 60.371 63.200 -0.325 0.000 0.939 171 S HN 0.849 nan 8.310 nan 0.000 0.524 172 T N -1.576 112.790 114.554 -0.314 0.000 2.949 172 T HA 0.801 5.151 4.350 -0.000 0.000 0.287 172 T C -0.492 173.864 174.700 -0.573 0.000 1.034 172 T CA -0.711 61.200 62.100 -0.316 0.000 1.018 172 T CB 1.240 70.018 68.868 -0.150 0.000 1.135 172 T HN 0.127 nan 8.240 nan 0.000 0.532 173 Y N -0.450 119.579 120.300 -0.452 0.000 2.528 173 Y HA 0.668 5.218 4.550 -0.000 0.000 0.335 173 Y C 0.389 175.908 175.900 -0.635 0.000 1.093 173 Y CA -0.929 56.828 58.100 -0.572 0.000 1.134 173 Y CB 2.505 40.508 38.460 -0.762 0.000 1.253 173 Y HN 0.733 nan 8.280 nan 0.000 0.478 174 S N 2.374 118.065 115.700 -0.015 0.000 2.594 174 S HA 0.559 5.029 4.470 -0.000 0.000 0.296 174 S C -1.441 173.358 174.600 0.332 0.000 1.124 174 S CA -0.686 57.654 58.200 0.234 0.000 1.011 174 S CB 1.101 64.388 63.200 0.144 0.000 1.016 174 S HN 0.577 nan 8.310 nan 0.000 0.485 175 L N 2.625 124.136 121.223 0.481 0.000 2.334 175 L HA 0.832 5.172 4.340 -0.000 0.000 0.273 175 L C -0.494 176.492 176.870 0.194 0.000 1.013 175 L CA -0.188 54.829 54.840 0.294 0.000 0.816 175 L CB 1.889 44.107 42.059 0.265 0.000 1.278 175 L HN 0.648 nan 8.230 nan 0.000 0.431 176 S N 2.392 118.184 115.700 0.154 0.000 2.594 176 S HA 0.575 5.045 4.470 -0.000 0.000 0.296 176 S C -1.110 173.588 174.600 0.164 0.000 1.124 176 S CA -0.414 57.876 58.200 0.149 0.000 1.011 176 S CB 1.596 64.862 63.200 0.111 0.000 1.016 176 S HN 0.684 nan 8.310 nan 0.000 0.485 177 S N 2.929 118.768 115.700 0.231 0.000 2.500 177 S HA 0.761 5.231 4.470 -0.000 0.000 0.301 177 S C -1.012 173.848 174.600 0.433 0.000 1.092 177 S CA -0.341 58.057 58.200 0.329 0.000 1.030 177 S CB 1.427 64.858 63.200 0.386 0.000 1.031 177 S HN 0.733 nan 8.310 nan 0.000 0.483 178 T N 4.598 119.314 114.554 0.269 0.000 2.809 178 T HA 0.429 4.779 4.350 -0.000 0.000 0.284 178 T C -1.085 173.507 174.700 -0.180 0.000 0.992 178 T CA -0.395 61.750 62.100 0.075 0.000 0.957 178 T CB 1.055 69.931 68.868 0.014 0.000 0.942 178 T HN 0.503 nan 8.240 nan 0.000 0.439 179 L N 4.191 125.055 121.223 -0.598 0.000 2.257 179 L HA 0.563 4.903 4.340 -0.000 0.000 0.290 179 L C -0.158 176.452 176.870 -0.434 0.000 1.044 179 L CA 0.217 54.566 54.840 -0.819 0.000 0.810 179 L CB 0.806 41.884 42.059 -1.636 0.000 1.193 179 L HN 0.562 nan 8.230 nan 0.000 0.425 180 T N 6.701 121.093 114.554 -0.271 0.000 2.795 180 T HA 0.728 5.078 4.350 -0.000 0.000 0.282 180 T C -0.424 174.198 174.700 -0.130 0.000 0.980 180 T CA -0.268 61.726 62.100 -0.177 0.000 1.012 180 T CB 0.754 69.552 68.868 -0.117 0.000 0.936 180 T HN 0.480 nan 8.240 nan 0.000 0.457 181 L N 1.850 123.010 121.223 -0.105 0.000 2.465 181 L HA 0.554 4.894 4.340 -0.000 0.000 0.257 181 L C 0.317 177.179 176.870 -0.013 0.000 0.988 181 L CA -1.222 53.598 54.840 -0.034 0.000 0.827 181 L CB 2.339 44.416 42.059 0.029 0.000 1.397 181 L HN 0.678 nan 8.230 nan 0.000 0.410 182 S N -0.381 115.334 115.700 0.026 0.000 2.592 182 S HA 0.169 4.639 4.470 -0.000 0.000 0.271 182 S C 0.848 175.498 174.600 0.084 0.000 1.326 182 S CA -0.468 57.753 58.200 0.035 0.000 1.024 182 S CB 1.469 64.691 63.200 0.037 0.000 0.921 182 S HN 0.788 nan 8.310 nan 0.000 0.527 183 K N 1.292 121.735 120.400 0.072 0.000 2.074 183 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 183 K C 2.106 178.799 176.600 0.155 0.000 1.048 183 K CA 1.578 57.938 56.287 0.122 0.000 0.926 183 K CB -0.887 31.659 32.500 0.077 0.000 0.713 183 K HN 0.779 nan 8.250 nan 0.000 0.444 184 A N 1.634 124.519 122.820 0.107 0.000 1.845 184 A HA -0.200 4.120 4.320 -0.000 0.000 0.215 184 A C 1.756 179.419 177.584 0.131 0.000 1.195 184 A CA 2.068 54.164 52.037 0.098 0.000 0.616 184 A CB -0.787 18.254 19.000 0.069 0.000 0.832 184 A HN 0.430 nan 8.150 nan 0.000 0.443 185 D N -1.752 118.734 120.400 0.142 0.000 2.149 185 D HA -0.163 4.477 4.640 -0.000 0.000 0.198 185 D C 1.663 178.126 176.300 0.271 0.000 0.990 185 D CA 1.569 55.677 54.000 0.180 0.000 0.839 185 D CB -0.455 40.421 40.800 0.126 0.000 0.948 185 D HN 0.587 nan 8.370 nan 0.000 0.460 186 Y N 1.669 122.051 120.300 0.136 0.000 2.181 186 Y HA -0.116 4.434 4.550 -0.000 0.000 0.288 186 Y C 1.506 177.556 175.900 0.250 0.000 1.146 186 Y CA 1.416 59.623 58.100 0.177 0.000 1.164 186 Y CB -0.075 38.399 38.460 0.023 0.000 0.982 186 Y HN -0.016 nan 8.280 nan 0.000 0.515 187 E N -0.027 120.194 120.200 0.035 0.000 2.463 187 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 187 E C 1.523 178.130 176.600 0.011 0.000 1.083 187 E CA 0.039 56.404 56.400 -0.058 0.000 0.872 187 E CB 0.072 29.786 29.700 0.022 0.000 0.966 187 E HN 0.407 nan 8.360 nan 0.000 0.491 188 K N 0.134 120.598 120.400 0.108 0.000 2.361 188 K HA 0.025 4.345 4.320 -0.000 0.000 0.194 188 K C -0.004 176.533 176.600 -0.106 0.000 1.032 188 K CA 0.366 56.682 56.287 0.049 0.000 1.048 188 K CB 0.388 32.964 32.500 0.126 0.000 0.842 188 K HN 0.067 nan 8.250 nan 0.000 0.526 189 H N -1.462 117.584 119.070 -0.039 0.000 2.824 189 H HA 0.315 4.870 4.556 -0.000 0.000 0.345 189 H C 0.088 175.372 175.328 -0.074 0.000 1.252 189 H CA -0.721 55.267 56.048 -0.100 0.000 1.246 189 H CB 1.758 31.383 29.762 -0.228 0.000 1.908 189 H HN -0.212 nan 8.280 nan 0.000 0.601 190 K N -0.260 120.146 120.400 0.010 0.000 2.556 190 K HA 0.291 4.611 4.320 -0.000 0.000 0.201 190 K C -0.782 175.835 176.600 0.028 0.000 1.423 190 K CA 0.287 56.599 56.287 0.042 0.000 1.010 190 K CB 1.156 33.660 32.500 0.007 0.000 1.409 190 K HN 0.228 nan 8.250 nan 0.000 0.538 191 V N 3.000 122.829 119.914 -0.142 0.000 2.350 191 V HA 0.308 4.428 4.120 -0.000 0.000 0.276 191 V C -1.266 174.577 176.094 -0.419 0.000 1.028 191 V CA -0.571 61.620 62.300 -0.181 0.000 0.860 191 V CB 0.623 32.373 31.823 -0.123 0.000 0.990 191 V HN 0.102 nan 8.190 nan 0.000 0.453 192 Y N 3.267 123.335 120.300 -0.386 0.000 2.334 192 Y HA 0.746 5.296 4.550 -0.000 0.000 0.336 192 Y C 0.401 176.144 175.900 -0.262 0.000 0.960 192 Y CA -0.421 57.479 58.100 -0.334 0.000 1.164 192 Y CB 1.872 40.025 38.460 -0.510 0.000 1.155 192 Y HN 0.709 nan 8.280 nan 0.000 0.478 193 A N 1.689 124.533 122.820 0.040 0.000 2.380 193 A HA 0.712 5.032 4.320 -0.000 0.000 0.315 193 A C -1.323 176.239 177.584 -0.037 0.000 1.101 193 A CA -0.721 51.318 52.037 0.004 0.000 0.771 193 A CB 1.265 20.237 19.000 -0.048 0.000 1.287 193 A HN 0.835 nan 8.150 nan 0.000 0.436 194 c N 1.764 120.241 118.600 -0.205 0.000 2.437 194 c HA 0.574 5.144 4.570 -0.000 0.000 0.307 194 c C -0.114 173.780 174.090 -0.327 0.000 1.093 194 c CA -0.414 55.611 56.329 -0.505 0.000 1.463 194 c CB -1.041 41.082 42.510 -0.646 0.000 1.926 194 c HN 0.907 nan 8.230 nan 0.000 0.420 195 E N 3.844 123.878 120.200 -0.277 0.000 2.259 195 E HA 0.497 4.847 4.350 -0.000 0.000 0.281 195 E C -0.959 175.521 176.600 -0.200 0.000 1.037 195 E CA -0.132 56.156 56.400 -0.186 0.000 0.854 195 E CB 1.054 30.679 29.700 -0.126 0.000 1.051 195 E HN 0.629 nan 8.360 nan 0.000 0.409 196 V N 4.355 124.168 119.914 -0.168 0.000 2.448 196 V HA 0.304 4.424 4.120 -0.000 0.000 0.295 196 V C -0.024 176.005 176.094 -0.108 0.000 1.025 196 V CA -0.648 61.553 62.300 -0.165 0.000 0.859 196 V CB 1.955 33.662 31.823 -0.192 0.000 0.988 196 V HN 0.727 nan 8.190 nan 0.000 0.431 197 T N 3.616 118.116 114.554 -0.089 0.000 2.918 197 T HA 0.746 5.096 4.350 -0.000 0.000 0.286 197 T C -1.089 173.629 174.700 0.030 0.000 1.026 197 T CA -0.412 61.667 62.100 -0.035 0.000 1.031 197 T CB 1.257 70.104 68.868 -0.035 0.000 1.046 197 T HN 0.905 nan 8.240 nan 0.000 0.479 198 H N 0.349 119.370 119.070 -0.081 0.000 3.093 198 H HA 0.221 4.777 4.556 -0.000 0.000 0.312 198 H C 0.491 175.809 175.328 -0.016 0.000 1.213 198 H CA -0.464 55.546 56.048 -0.063 0.000 1.366 198 H CB 1.154 30.857 29.762 -0.098 0.000 1.998 198 H HN 0.457 nan 8.280 nan 0.000 0.522 199 Q N 2.815 122.212 119.800 -0.672 0.000 2.197 199 Q HA -0.050 4.290 4.340 -0.000 0.000 0.211 199 Q C 1.576 177.351 176.000 -0.374 0.000 0.993 199 Q CA 2.444 57.965 55.803 -0.469 0.000 0.883 199 Q CB -0.501 27.985 28.738 -0.420 0.000 0.916 199 Q HN 0.791 nan 8.270 nan 0.000 0.418 200 G N -0.646 107.838 108.800 -0.527 0.000 3.210 200 G HA2 0.283 4.243 3.960 -0.000 0.000 0.220 200 G HA3 0.283 4.243 3.960 -0.000 0.000 0.220 200 G C -0.412 174.514 174.900 0.043 0.000 1.200 200 G CA -0.222 44.852 45.100 -0.043 0.000 0.834 200 G HN 0.240 nan 8.290 nan 0.000 0.524 201 L N 0.815 122.035 121.223 -0.006 0.000 2.404 201 L HA 0.205 4.544 4.340 -0.000 0.000 0.272 201 L C 1.453 178.314 176.870 -0.014 0.000 0.980 201 L CA -0.643 54.203 54.840 0.011 0.000 0.836 201 L CB 2.103 44.178 42.059 0.028 0.000 1.238 201 L HN 0.167 nan 8.230 nan 0.000 0.408 202 S N 0.668 116.361 115.700 -0.011 0.000 2.419 202 S HA -0.052 4.418 4.470 -0.000 0.000 0.233 202 S C 0.711 175.301 174.600 -0.017 0.000 1.016 202 S CA 0.738 58.929 58.200 -0.015 0.000 0.974 202 S CB -0.159 63.035 63.200 -0.010 0.000 0.786 202 S HN 0.710 nan 8.310 nan 0.000 0.492 203 S N -0.023 115.666 115.700 -0.017 0.000 2.556 203 S HA 0.658 5.128 4.470 -0.000 0.000 0.271 203 S C -3.533 171.052 174.600 -0.026 0.000 1.135 203 S CA -1.698 56.489 58.200 -0.021 0.000 0.858 203 S CB 0.919 64.106 63.200 -0.021 0.000 1.114 203 S HN -0.002 nan 8.310 nan 0.000 0.468 204 P HA 0.197 nan 4.420 nan 0.000 0.261 204 P C -0.957 176.312 177.300 -0.051 0.000 1.183 204 P CA -0.132 62.942 63.100 -0.043 0.000 0.761 204 P CB 0.303 31.976 31.700 -0.046 0.000 0.785 205 V N 4.517 124.393 119.914 -0.063 0.000 2.439 205 V HA 0.361 4.481 4.120 -0.000 0.000 0.282 205 V C 0.474 176.510 176.094 -0.096 0.000 1.039 205 V CA 0.047 62.302 62.300 -0.074 0.000 0.913 205 V CB 1.678 33.453 31.823 -0.079 0.000 0.983 205 V HN 0.511 nan 8.190 nan 0.000 0.460 206 T N 4.549 119.049 114.554 -0.089 0.000 2.863 206 T HA 0.620 4.970 4.350 -0.000 0.000 0.285 206 T C -0.691 173.954 174.700 -0.092 0.000 1.009 206 T CA -0.746 61.295 62.100 -0.098 0.000 0.989 206 T CB 1.837 70.658 68.868 -0.078 0.000 1.004 206 T HN 0.537 nan 8.240 nan 0.000 0.455 207 K N 1.620 121.962 120.400 -0.096 0.000 2.427 207 K HA 0.773 5.093 4.320 -0.000 0.000 0.252 207 K C -0.878 175.714 176.600 -0.013 0.000 0.931 207 K CA -0.463 55.785 56.287 -0.064 0.000 0.793 207 K CB 1.458 33.902 32.500 -0.093 0.000 1.211 207 K HN 0.809 nan 8.250 nan 0.000 0.426 208 S N 1.397 117.123 115.700 0.042 0.000 2.727 208 S HA 0.853 5.323 4.470 -0.000 0.000 0.278 208 S C -1.318 173.399 174.600 0.194 0.000 1.186 208 S CA -0.925 57.312 58.200 0.063 0.000 0.836 208 S CB 0.846 64.029 63.200 -0.029 0.000 1.186 208 S HN 0.621 nan 8.310 nan 0.000 0.499 209 F N -1.197 118.834 119.950 0.135 0.000 2.741 209 F HA 0.798 5.325 4.527 -0.000 0.000 0.311 209 F C -1.980 173.923 175.800 0.173 0.000 1.149 209 F CA -1.094 56.982 58.000 0.126 0.000 0.930 209 F CB 0.579 39.651 39.000 0.120 0.000 1.312 209 F HN 0.527 nan 8.300 nan 0.000 0.450 210 N N 0.980 119.904 118.700 0.373 0.000 2.408 210 N HA 0.362 5.102 4.740 -0.000 0.000 0.280 210 N C -1.110 174.635 175.510 0.392 0.000 1.002 210 N CA -0.830 52.376 53.050 0.261 0.000 0.907 210 N CB 1.703 40.279 38.487 0.148 0.000 1.161 210 N HN 0.707 nan 8.380 nan 0.000 0.488 211 R N 1.871 122.581 120.500 0.351 0.000 2.488 211 R HA 0.207 4.547 4.340 -0.000 0.000 0.317 211 R C 0.065 176.467 176.300 0.171 0.000 0.941 211 R CA 0.722 56.993 56.100 0.285 0.000 1.076 211 R CB -0.633 29.703 30.300 0.059 0.000 0.917 211 R HN 0.841 nan 8.270 nan 0.000 0.407 212 G N 3.262 112.163 108.800 0.169 0.000 2.689 212 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.273 212 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.273 212 G C -0.477 174.481 174.900 0.097 0.000 1.062 212 G CA 0.279 45.442 45.100 0.106 0.000 1.279 212 G HN 0.712 nan 8.290 nan 0.000 0.547 213 E N 0.000 120.258 120.200 0.096 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.449 56.400 0.081 0.000 0.976 213 E CB 0.000 29.765 29.700 0.107 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440