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 2wub_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVS TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SNRAPATFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.299 176.300 -0.001 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 1 D CB 0.000 40.800 40.800 0.001 0.000 0.688 2 I N 2.085 122.650 120.570 -0.008 0.000 2.634 2 I HA 0.088 4.261 4.170 0.004 0.000 0.284 2 I C 0.497 176.613 176.117 -0.001 0.000 1.124 2 I CA -0.141 61.156 61.300 -0.005 0.000 1.417 2 I CB 0.567 38.557 38.000 -0.016 0.000 1.396 2 I HN 0.119 nan 8.210 nan 0.000 0.571 3 Q N 6.300 126.107 119.800 0.012 0.000 2.282 3 Q HA 0.507 4.849 4.340 0.004 0.000 0.260 3 Q C -0.867 175.148 176.000 0.026 0.000 0.964 3 Q CA -0.703 55.113 55.803 0.022 0.000 0.880 3 Q CB 2.564 31.321 28.738 0.031 0.000 1.286 3 Q HN 0.444 nan 8.270 nan 0.000 0.445 4 M N 2.155 121.772 119.600 0.030 0.000 2.125 4 M HA 0.332 4.814 4.480 0.004 0.000 0.321 4 M C -0.616 175.726 176.300 0.069 0.000 0.983 4 M CA -0.415 54.905 55.300 0.033 0.000 0.934 4 M CB 1.356 33.952 32.600 -0.008 0.000 1.542 4 M HN 0.306 nan 8.290 nan 0.000 0.424 5 T N 4.089 118.693 114.554 0.084 0.000 2.772 5 T HA 0.493 4.845 4.350 0.004 0.000 0.288 5 T C 0.045 174.822 174.700 0.127 0.000 0.994 5 T CA -0.598 61.561 62.100 0.099 0.000 0.951 5 T CB 1.134 70.054 68.868 0.087 0.000 0.933 5 T HN 0.492 nan 8.240 nan 0.000 0.447 6 Q N 1.836 121.722 119.800 0.144 0.000 2.235 6 Q HA 0.743 5.085 4.340 0.004 0.000 0.256 6 Q C -0.388 175.703 176.000 0.151 0.000 0.951 6 Q CA -0.975 54.937 55.803 0.182 0.000 0.890 6 Q CB 1.867 30.738 28.738 0.221 0.000 1.279 6 Q HN 0.761 nan 8.270 nan 0.000 0.444 7 S N 0.317 116.110 115.700 0.154 0.000 2.537 7 S HA 0.649 5.121 4.470 0.004 0.000 0.270 7 S C -2.891 171.774 174.600 0.109 0.000 1.142 7 S CA -1.342 56.928 58.200 0.116 0.000 0.870 7 S CB 2.097 65.353 63.200 0.094 0.000 1.112 7 S HN 0.376 nan 8.310 nan 0.000 0.466 8 P HA 0.253 nan 4.420 nan 0.000 0.276 8 P C 0.975 178.330 177.300 0.092 0.000 1.261 8 P CA -0.470 62.679 63.100 0.081 0.000 0.800 8 P CB 0.807 32.548 31.700 0.068 0.000 1.066 9 S N -0.532 115.216 115.700 0.081 0.000 2.442 9 S HA -0.021 4.451 4.470 0.004 0.000 0.236 9 S C 0.917 175.567 174.600 0.083 0.000 1.007 9 S CA 0.853 59.102 58.200 0.081 0.000 0.965 9 S CB -0.853 62.387 63.200 0.068 0.000 0.773 9 S HN 0.793 nan 8.310 nan 0.000 0.504 10 S N 0.007 115.758 115.700 0.085 0.000 2.636 10 S HA 0.717 5.189 4.470 0.004 0.000 0.266 10 S C -1.566 173.094 174.600 0.101 0.000 1.147 10 S CA -0.750 57.509 58.200 0.098 0.000 0.815 10 S CB 1.200 64.455 63.200 0.093 0.000 1.119 10 S HN 1.173 nan 8.310 nan 0.000 0.470 11 L N -2.621 118.676 121.223 0.124 0.000 2.866 11 L HA 0.917 5.259 4.340 0.004 0.000 0.262 11 L C -1.264 175.703 176.870 0.162 0.000 0.986 11 L CA -0.619 54.294 54.840 0.121 0.000 0.925 11 L CB 1.336 43.453 42.059 0.097 0.000 1.484 11 L HN 0.682 nan 8.230 nan 0.000 0.414 12 S N 0.329 116.123 115.700 0.158 0.000 2.503 12 S HA 1.021 5.494 4.470 0.004 0.000 0.301 12 S C -0.291 174.412 174.600 0.172 0.000 1.087 12 S CA 0.049 58.360 58.200 0.185 0.000 1.042 12 S CB 1.597 64.915 63.200 0.196 0.000 1.043 12 S HN 1.191 nan 8.310 nan 0.000 0.489 13 A N 1.875 124.834 122.820 0.232 0.000 2.533 13 A HA 0.932 5.254 4.320 0.004 0.000 0.293 13 A C -1.022 176.711 177.584 0.249 0.000 1.228 13 A CA -0.750 51.409 52.037 0.203 0.000 0.689 13 A CB 1.280 20.382 19.000 0.170 0.000 1.303 13 A HN 0.629 nan 8.150 nan 0.000 0.444 14 S N -0.741 115.074 115.700 0.191 0.000 2.549 14 S HA 0.541 5.014 4.470 0.004 0.000 0.280 14 S C -0.567 174.131 174.600 0.162 0.000 1.109 14 S CA -0.562 57.747 58.200 0.182 0.000 0.905 14 S CB 1.666 64.904 63.200 0.064 0.000 1.081 14 S HN 0.987 nan 8.310 nan 0.000 0.477 15 V N 2.442 122.467 119.914 0.185 0.000 2.678 15 V HA 0.233 4.356 4.120 0.004 0.000 0.304 15 V C 1.577 177.684 176.094 0.022 0.000 1.086 15 V CA 1.836 64.194 62.300 0.097 0.000 1.246 15 V CB -0.480 31.398 31.823 0.092 0.000 0.861 15 V HN 1.396 nan 8.190 nan 0.000 0.491 16 G N 3.479 112.264 108.800 -0.025 0.000 2.213 16 G HA2 -0.197 3.765 3.960 0.004 0.000 0.236 16 G HA3 -0.197 3.765 3.960 0.004 0.000 0.236 16 G C -0.083 174.786 174.900 -0.052 0.000 0.991 16 G CA 0.098 45.173 45.100 -0.042 0.000 0.629 16 G HN 0.719 nan 8.290 nan 0.000 0.517 17 D N 0.003 120.377 120.400 -0.043 0.000 2.368 17 D HA 0.479 5.121 4.640 0.004 0.000 0.240 17 D C 0.790 177.034 176.300 -0.093 0.000 1.169 17 D CA 0.016 53.988 54.000 -0.047 0.000 0.906 17 D CB 0.454 41.246 40.800 -0.013 0.000 1.187 17 D HN 0.295 nan 8.370 nan 0.000 0.435 18 R N 1.418 121.865 120.500 -0.088 0.000 2.239 18 R HA 0.374 4.716 4.340 0.004 0.000 0.332 18 R C -1.274 174.956 176.300 -0.117 0.000 0.988 18 R CA -0.556 55.473 56.100 -0.118 0.000 0.859 18 R CB 0.283 30.524 30.300 -0.099 0.000 1.148 18 R HN 0.185 nan 8.270 nan 0.000 0.482 19 V N 2.542 122.360 119.914 -0.161 0.000 2.716 19 V HA 0.516 4.638 4.120 0.004 0.000 0.304 19 V C 0.095 176.081 176.094 -0.180 0.000 1.053 19 V CA -0.549 61.660 62.300 -0.152 0.000 0.984 19 V CB 1.937 33.653 31.823 -0.179 0.000 1.021 19 V HN 0.739 nan 8.190 nan 0.000 0.467 20 T N 3.896 118.362 114.554 -0.148 0.000 3.348 20 T HA 0.491 4.843 4.350 0.004 0.000 0.328 20 T C -0.530 174.096 174.700 -0.123 0.000 0.913 20 T CA -0.191 61.812 62.100 -0.160 0.000 1.043 20 T CB 0.473 69.271 68.868 -0.117 0.000 1.021 20 T HN 0.411 nan 8.240 nan 0.000 0.461 21 I N 3.035 123.497 120.570 -0.179 0.000 2.532 21 I HA 0.528 4.700 4.170 0.004 0.000 0.292 21 I C 1.035 177.148 176.117 -0.007 0.000 1.014 21 I CA -0.640 60.613 61.300 -0.078 0.000 1.340 21 I CB 1.390 39.337 38.000 -0.088 0.000 1.422 21 I HN 0.585 nan 8.210 nan 0.000 0.528 22 T N 1.579 116.216 114.554 0.139 0.000 2.912 22 T HA 0.556 4.908 4.350 0.004 0.000 0.288 22 T C -0.872 174.055 174.700 0.378 0.000 1.030 22 T CA -0.762 61.478 62.100 0.234 0.000 1.020 22 T CB 1.720 70.676 68.868 0.148 0.000 1.056 22 T HN 0.728 nan 8.240 nan 0.000 0.480 23 c N 3.072 121.941 118.600 0.449 0.000 2.432 23 c HA 0.809 5.381 4.570 0.004 0.000 0.334 23 c C -0.382 173.900 174.090 0.319 0.000 1.155 23 c CA -0.634 55.912 56.329 0.361 0.000 1.335 23 c CB 0.467 43.145 42.510 0.279 0.000 1.964 23 c HN 1.180 nan 8.230 nan 0.000 0.444 24 R N 4.042 124.671 120.500 0.215 0.000 2.474 24 R HA 0.823 5.166 4.340 0.004 0.000 0.295 24 R C -0.568 175.828 176.300 0.160 0.000 0.980 24 R CA 0.082 56.293 56.100 0.185 0.000 0.934 24 R CB 1.427 31.802 30.300 0.125 0.000 1.101 24 R HN 0.942 nan 8.270 nan 0.000 0.469 25 A N 2.031 124.955 122.820 0.174 0.000 2.331 25 A HA 0.341 4.663 4.320 0.004 0.000 0.320 25 A C 0.450 178.089 177.584 0.091 0.000 1.138 25 A CA -0.289 51.823 52.037 0.125 0.000 0.790 25 A CB 1.363 20.464 19.000 0.168 0.000 1.206 25 A HN 0.972 nan 8.150 nan 0.000 0.470 26 S N 1.141 116.878 115.700 0.061 0.000 2.595 26 S HA 0.013 4.485 4.470 0.004 0.000 0.235 26 S C 0.498 175.124 174.600 0.043 0.000 0.974 26 S CA 1.184 59.413 58.200 0.047 0.000 0.942 26 S CB -0.294 62.928 63.200 0.035 0.000 0.766 26 S HN 0.922 nan 8.310 nan 0.000 0.536 27 Q N -0.167 119.664 119.800 0.052 0.000 2.578 27 Q HA 0.189 4.531 4.340 0.004 0.000 0.284 27 Q C -2.097 173.941 176.000 0.064 0.000 0.960 27 Q CA -0.780 55.050 55.803 0.045 0.000 0.809 27 Q CB 1.113 29.869 28.738 0.030 0.000 1.462 27 Q HN 0.166 nan 8.270 nan 0.000 0.392 28 D N 1.795 122.229 120.400 0.057 0.000 2.472 28 D HA 0.053 4.695 4.640 0.004 0.000 0.248 28 D C 0.497 176.848 176.300 0.085 0.000 1.174 28 D CA 0.548 54.592 54.000 0.073 0.000 0.883 28 D CB 1.052 41.882 40.800 0.049 0.000 1.149 28 D HN 0.426 nan 8.370 nan 0.000 0.488 29 V N 1.392 121.392 119.914 0.144 0.000 3.159 29 V HA 0.212 4.335 4.120 0.004 0.000 0.333 29 V C 1.065 177.259 176.094 0.166 0.000 1.424 29 V CA 0.407 62.778 62.300 0.119 0.000 1.125 29 V CB -0.343 31.521 31.823 0.068 0.000 1.075 29 V HN 0.694 nan 8.190 nan 0.000 0.482 30 S N 2.316 118.123 115.700 0.178 0.000 4.139 30 S HA -0.315 4.157 4.470 0.004 0.000 0.603 30 S C 1.046 175.829 174.600 0.305 0.000 1.897 30 S CA 3.120 61.422 58.200 0.169 0.000 4.241 30 S CB -1.667 61.597 63.200 0.108 0.000 0.221 30 S HN 2.079 nan 8.310 nan 0.000 0.488 31 T N -0.929 113.777 114.554 0.252 0.000 3.487 31 T HA 0.749 5.101 4.350 0.004 0.000 0.287 31 T C -0.278 174.512 174.700 0.151 0.000 1.004 31 T CA 0.522 62.821 62.100 0.332 0.000 0.977 31 T CB 0.713 69.743 68.868 0.270 0.000 1.180 31 T HN 1.387 nan 8.240 nan 0.000 0.490 32 A N 1.341 124.183 122.820 0.037 0.000 3.245 32 A HA 0.687 5.010 4.320 0.004 0.000 0.282 32 A C -0.052 177.404 177.584 -0.214 0.000 1.417 32 A CA -0.434 51.572 52.037 -0.051 0.000 1.149 32 A CB -0.287 18.689 19.000 -0.040 0.000 1.155 32 A HN 0.475 nan 8.150 nan 0.000 0.602 33 V N 0.499 120.231 119.914 -0.304 0.000 2.604 33 V HA 0.789 4.911 4.120 0.004 0.000 0.305 33 V C 0.202 176.094 176.094 -0.338 0.000 1.043 33 V CA -0.299 61.685 62.300 -0.526 0.000 0.888 33 V CB 1.673 32.826 31.823 -1.117 0.000 0.995 33 V HN 0.783 nan 8.190 nan 0.000 0.429 34 A N 3.601 126.176 122.820 -0.409 0.000 2.401 34 A HA 0.879 5.201 4.320 0.004 0.000 0.310 34 A C -1.783 175.476 177.584 -0.543 0.000 1.075 34 A CA -0.554 51.282 52.037 -0.335 0.000 0.746 34 A CB 1.122 19.943 19.000 -0.297 0.000 1.277 34 A HN 0.783 nan 8.150 nan 0.000 0.425 35 W N 0.529 121.692 121.300 -0.229 0.000 2.520 35 W HA 0.673 5.335 4.660 0.003 0.000 0.323 35 W C -0.980 175.404 176.519 -0.226 0.000 1.062 35 W CA 0.162 57.460 57.345 -0.078 0.000 1.215 35 W CB 1.337 30.807 29.460 0.017 0.000 1.340 35 W HN 0.610 nan 8.180 nan 0.000 0.516 36 Y N 0.926 121.472 120.300 0.411 0.000 2.536 36 Y HA 0.408 4.960 4.550 0.004 0.000 0.347 36 Y C -0.118 175.959 175.900 0.295 0.000 1.000 36 Y CA -1.408 56.877 58.100 0.309 0.000 1.051 36 Y CB 2.083 40.725 38.460 0.303 0.000 1.259 36 Y HN 0.288 nan 8.280 nan 0.000 0.468 37 Q N 2.521 122.491 119.800 0.285 0.000 2.340 37 Q HA 0.426 4.769 4.340 0.004 0.000 0.268 37 Q C -1.639 174.364 176.000 0.005 0.000 1.031 37 Q CA -0.812 54.965 55.803 -0.043 0.000 0.804 37 Q CB 2.135 30.808 28.738 -0.107 0.000 1.286 37 Q HN 0.823 nan 8.270 nan 0.000 0.448 38 Q N 3.267 123.020 119.800 -0.077 0.000 2.331 38 Q HA 0.442 4.784 4.340 0.004 0.000 0.272 38 Q C -1.707 174.273 176.000 -0.033 0.000 1.062 38 Q CA -0.624 55.190 55.803 0.018 0.000 0.806 38 Q CB 1.924 30.760 28.738 0.164 0.000 1.312 38 Q HN 0.516 nan 8.270 nan 0.000 0.431 39 K N 3.582 123.981 120.400 -0.000 0.000 2.259 39 K HA 0.482 4.804 4.320 0.004 0.000 0.252 39 K C -2.483 174.131 176.600 0.024 0.000 0.936 39 K CA -2.104 54.188 56.287 0.008 0.000 0.810 39 K CB 1.738 34.249 32.500 0.018 0.000 1.143 39 K HN 0.499 nan 8.250 nan 0.000 0.427 40 P HA -0.168 nan 4.420 nan 0.000 0.255 40 P C 0.477 177.791 177.300 0.024 0.000 1.161 40 P CA 1.215 64.334 63.100 0.031 0.000 0.768 40 P CB 0.119 31.841 31.700 0.037 0.000 0.746 41 G N 1.843 110.653 108.800 0.018 0.000 2.157 41 G HA2 -0.189 3.773 3.960 0.004 0.000 0.248 41 G HA3 -0.189 3.773 3.960 0.004 0.000 0.248 41 G C 0.090 174.995 174.900 0.008 0.000 0.979 41 G CA -0.019 45.087 45.100 0.011 0.000 0.650 41 G HN 0.579 nan 8.290 nan 0.000 0.529 42 K N -0.226 120.180 120.400 0.011 0.000 2.352 42 K HA 0.846 5.168 4.320 0.004 0.000 0.240 42 K C 0.203 176.805 176.600 0.004 0.000 1.017 42 K CA -0.127 56.166 56.287 0.010 0.000 0.851 42 K CB 1.724 34.236 32.500 0.019 0.000 1.261 42 K HN 0.679 nan 8.250 nan 0.000 0.451 43 A N 1.895 124.718 122.820 0.004 0.000 2.327 43 A HA 0.528 4.850 4.320 0.004 0.000 0.283 43 A C -2.222 175.372 177.584 0.017 0.000 1.127 43 A CA -1.230 50.803 52.037 -0.006 0.000 0.810 43 A CB -0.320 18.676 19.000 -0.006 0.000 1.066 43 A HN 0.315 nan 8.150 nan 0.000 0.492 44 P HA 0.185 nan 4.420 nan 0.000 0.268 44 P C -0.686 176.692 177.300 0.129 0.000 1.208 44 P CA 0.231 63.378 63.100 0.078 0.000 0.777 44 P CB 0.396 32.102 31.700 0.010 0.000 0.875 45 K N 1.311 121.820 120.400 0.180 0.000 2.324 45 K HA 0.426 4.748 4.320 0.004 0.000 0.253 45 K C -0.957 175.762 176.600 0.199 0.000 0.932 45 K CA -1.090 55.295 56.287 0.164 0.000 0.799 45 K CB 1.590 34.154 32.500 0.107 0.000 1.154 45 K HN 0.234 nan 8.250 nan 0.000 0.425 46 L N 4.678 125.971 121.223 0.117 0.000 2.369 46 L HA 0.148 4.490 4.340 0.004 0.000 0.279 46 L C 0.085 176.962 176.870 0.011 0.000 1.108 46 L CA 0.502 55.288 54.840 -0.090 0.000 0.852 46 L CB 0.032 41.847 42.059 -0.407 0.000 1.169 46 L HN 0.766 nan 8.230 nan 0.000 0.452 47 L N 5.191 126.394 121.223 -0.034 0.000 2.265 47 L HA 0.282 4.624 4.340 0.004 0.000 0.195 47 L C 0.149 177.074 176.870 0.091 0.000 1.083 47 L CA 0.200 55.032 54.840 -0.013 0.000 0.798 47 L CB 0.023 42.002 42.059 -0.133 0.000 0.989 47 L HN 0.445 nan 8.230 nan 0.000 0.472 48 I N -1.120 119.516 120.570 0.112 0.000 2.828 48 I HA 0.340 4.512 4.170 0.004 0.000 0.302 48 I C -1.036 175.178 176.117 0.161 0.000 1.101 48 I CA -0.735 60.663 61.300 0.164 0.000 1.031 48 I CB 1.910 40.054 38.000 0.241 0.000 1.231 48 I HN 0.043 nan 8.210 nan 0.000 0.427 49 Y N -0.087 120.284 120.300 0.118 0.000 2.615 49 Y HA 0.569 5.120 4.550 0.003 0.000 0.341 49 Y C 0.412 176.416 175.900 0.174 0.000 1.089 49 Y CA -1.474 56.652 58.100 0.043 0.000 1.049 49 Y CB 1.335 39.784 38.460 -0.019 0.000 1.296 49 Y HN 0.556 nan 8.280 nan 0.000 0.470 50 S N 0.460 116.294 115.700 0.223 0.000 3.641 50 S HA -0.079 4.393 4.470 0.004 0.000 0.346 50 S C 0.974 175.724 174.600 0.250 0.000 1.074 50 S CA 1.600 59.926 58.200 0.210 0.000 1.026 50 S CB -1.842 61.477 63.200 0.198 0.000 0.908 50 S HN 2.296 nan 8.310 nan 0.000 0.479 51 A N -0.982 121.935 122.820 0.161 0.000 1.699 51 A HA -0.295 4.028 4.320 0.004 0.000 0.227 51 A C 1.238 178.946 177.584 0.207 0.000 0.493 51 A CA 2.012 54.192 52.037 0.237 0.000 1.113 51 A CB -2.052 17.153 19.000 0.341 0.000 1.450 51 A HN 2.132 nan 8.150 nan 0.000 0.714 52 S N -1.795 113.945 115.700 0.066 0.000 2.825 52 S HA 0.684 5.156 4.470 0.004 0.000 0.242 52 S C -0.546 173.745 174.600 -0.515 0.000 0.980 52 S CA -0.077 58.019 58.200 -0.173 0.000 1.107 52 S CB -0.429 62.629 63.200 -0.237 0.000 1.172 52 S HN 0.864 nan 8.310 nan 0.000 0.483 53 F N 1.458 121.223 119.950 -0.308 0.000 2.445 53 F HA 0.566 5.095 4.527 0.003 0.000 0.348 53 F C -0.279 175.296 175.800 -0.375 0.000 1.125 53 F CA -1.028 56.686 58.000 -0.478 0.000 0.983 53 F CB 1.317 39.704 39.000 -1.020 0.000 1.198 53 F HN 0.095 nan 8.300 nan 0.000 0.436 54 L N 4.473 125.700 121.223 0.006 0.000 2.455 54 L HA 0.060 4.403 4.340 0.004 0.000 0.272 54 L C -0.045 176.992 176.870 0.279 0.000 1.174 54 L CA 0.105 55.017 54.840 0.120 0.000 0.869 54 L CB -0.299 41.816 42.059 0.094 0.000 1.130 54 L HN 0.476 nan 8.230 nan 0.000 0.474 55 Y N 2.319 122.745 120.300 0.211 0.000 2.299 55 Y HA 0.176 4.727 4.550 0.003 0.000 0.335 55 Y C 0.910 176.898 175.900 0.147 0.000 1.287 55 Y CA -0.633 57.627 58.100 0.266 0.000 1.424 55 Y CB 0.925 39.505 38.460 0.201 0.000 1.326 55 Y HN 0.652 nan 8.280 nan 0.000 0.567 56 S N 2.403 117.705 115.700 -0.663 0.000 2.629 56 S HA 0.278 4.751 4.470 0.004 0.000 0.302 56 S C 0.934 175.333 174.600 -0.336 0.000 1.244 56 S CA 0.988 58.887 58.200 -0.503 0.000 1.098 56 S CB -1.274 61.558 63.200 -0.614 0.000 0.858 56 S HN 1.715 nan 8.310 nan 0.000 0.502 57 G N 2.908 111.631 108.800 -0.128 0.000 2.157 57 G HA2 -0.211 3.751 3.960 0.004 0.000 0.239 57 G HA3 -0.211 3.751 3.960 0.004 0.000 0.239 57 G C 0.019 174.927 174.900 0.012 0.000 0.982 57 G CA -0.051 45.020 45.100 -0.050 0.000 0.650 57 G HN 1.084 nan 8.290 nan 0.000 0.527 58 V N 3.244 123.177 119.914 0.033 0.000 2.498 58 V HA 0.466 4.588 4.120 0.004 0.000 0.279 58 V C -0.960 175.214 176.094 0.133 0.000 1.048 58 V CA -1.294 61.053 62.300 0.078 0.000 0.967 58 V CB 1.334 33.192 31.823 0.059 0.000 0.988 58 V HN 0.285 nan 8.190 nan 0.000 0.473 59 P HA 0.076 nan 4.420 nan 0.000 0.268 59 P C 0.803 178.209 177.300 0.176 0.000 1.205 59 P CA -0.079 63.124 63.100 0.172 0.000 0.771 59 P CB 0.873 32.679 31.700 0.177 0.000 0.858 60 S N 2.766 118.513 115.700 0.079 0.000 2.571 60 S HA -0.190 4.282 4.470 0.004 0.000 0.245 60 S C 1.476 176.072 174.600 -0.006 0.000 0.976 60 S CA 0.523 58.747 58.200 0.040 0.000 0.954 60 S CB -0.810 62.394 63.200 0.008 0.000 0.756 60 S HN 0.640 nan 8.310 nan 0.000 0.535 61 R N -0.628 119.843 120.500 -0.048 0.000 2.276 61 R HA 0.213 4.556 4.340 0.004 0.000 0.203 61 R C -0.507 175.606 176.300 -0.312 0.000 1.017 61 R CA 0.226 56.210 56.100 -0.195 0.000 1.010 61 R CB -0.408 29.730 30.300 -0.269 0.000 0.900 61 R HN 0.383 nan 8.270 nan 0.000 0.469 62 F N 1.751 121.653 119.950 -0.081 0.000 2.405 62 F HA 0.359 4.888 4.527 0.004 0.000 0.355 62 F C 0.217 175.949 175.800 -0.114 0.000 1.121 62 F CA -0.423 57.513 58.000 -0.107 0.000 1.112 62 F CB 1.800 40.767 39.000 -0.055 0.000 1.126 62 F HN 0.073 nan 8.300 nan 0.000 0.481 63 S N 2.546 118.252 115.700 0.010 0.000 2.546 63 S HA 0.943 5.415 4.470 0.004 0.000 0.274 63 S C -0.739 173.793 174.600 -0.113 0.000 1.121 63 S CA -0.475 57.692 58.200 -0.055 0.000 0.887 63 S CB 1.867 65.014 63.200 -0.088 0.000 1.094 63 S HN 0.920 nan 8.310 nan 0.000 0.474 64 G N 0.620 109.363 108.800 -0.095 0.000 2.642 64 G HA2 0.810 4.772 3.960 0.004 0.000 0.293 64 G HA3 0.810 4.772 3.960 0.004 0.000 0.293 64 G C -0.695 174.203 174.900 -0.003 0.000 1.341 64 G CA -0.262 44.784 45.100 -0.091 0.000 0.916 64 G HN 1.779 nan 8.290 nan 0.000 0.474 65 S N -1.590 114.165 115.700 0.091 0.000 2.727 65 S HA 0.944 5.416 4.470 0.004 0.000 0.278 65 S C -0.096 174.638 174.600 0.225 0.000 1.186 65 S CA 0.395 58.656 58.200 0.102 0.000 0.836 65 S CB 1.386 64.592 63.200 0.010 0.000 1.186 65 S HN 2.758 nan 8.310 nan 0.000 0.499 66 G N -0.404 108.444 108.800 0.080 0.000 2.392 66 G HA2 0.454 4.417 3.960 0.004 0.000 0.677 66 G HA3 0.454 4.417 3.960 0.004 0.000 0.677 66 G C -0.604 174.131 174.900 -0.274 0.000 1.334 66 G CA 0.053 45.060 45.100 -0.154 0.000 0.961 66 G HN 2.058 nan 8.290 nan 0.000 0.616 67 S N -0.545 114.714 115.700 -0.736 0.000 2.602 67 S HA 0.739 5.212 4.470 0.004 0.000 0.301 67 S C 0.787 175.117 174.600 -0.450 0.000 1.091 67 S CA 1.382 59.343 58.200 -0.399 0.000 0.895 67 S CB 0.761 63.893 63.200 -0.112 0.000 1.090 67 S HN 3.063 nan 8.310 nan 0.000 0.449 68 G N 3.143 111.832 108.800 -0.185 0.000 4.045 68 G HA2 -0.227 3.735 3.960 0.004 0.000 0.261 68 G HA3 -0.227 3.735 3.960 0.004 0.000 0.261 68 G C 0.636 175.544 174.900 0.013 0.000 1.772 68 G CA 0.961 46.017 45.100 -0.073 0.000 1.264 68 G HN 2.054 nan 8.290 nan 0.000 0.609 69 T N -1.820 112.679 114.554 -0.091 0.000 3.186 69 T HA 0.504 4.856 4.350 0.004 0.000 0.292 69 T C -0.456 174.277 174.700 0.054 0.000 0.915 69 T CA 0.952 63.104 62.100 0.086 0.000 0.902 69 T CB 0.878 69.783 68.868 0.061 0.000 1.192 69 T HN 0.506 nan 8.240 nan 0.000 0.563 70 D N 0.805 121.058 120.400 -0.244 0.000 2.542 70 D HA 0.631 5.273 4.640 0.004 0.000 0.252 70 D C -1.304 174.791 176.300 -0.342 0.000 1.222 70 D CA -0.307 53.617 54.000 -0.127 0.000 0.895 70 D CB 1.187 41.931 40.800 -0.094 0.000 1.207 70 D HN 0.165 nan 8.370 nan 0.000 0.558 71 F N 0.470 120.513 119.950 0.155 0.000 2.598 71 F HA 0.754 5.283 4.527 0.002 0.000 0.327 71 F C 0.466 176.445 175.800 0.299 0.000 1.057 71 F CA -0.791 57.349 58.000 0.234 0.000 0.957 71 F CB 2.241 41.422 39.000 0.302 0.000 1.278 71 F HN 0.119 nan 8.300 nan 0.000 0.484 72 T N -0.028 114.777 114.554 0.418 0.000 2.956 72 T HA 0.665 5.017 4.350 0.004 0.000 0.312 72 T C -1.807 172.763 174.700 -0.217 0.000 1.151 72 T CA -0.719 61.452 62.100 0.119 0.000 1.024 72 T CB 1.675 70.553 68.868 0.016 0.000 1.140 72 T HN 0.614 nan 8.240 nan 0.000 0.473 73 L N 2.137 122.949 121.223 -0.685 0.000 2.329 73 L HA 0.840 5.182 4.340 0.004 0.000 0.279 73 L C -0.569 176.001 176.870 -0.501 0.000 1.014 73 L CA 0.151 54.448 54.840 -0.905 0.000 0.814 73 L CB 1.913 42.984 42.059 -1.647 0.000 1.257 73 L HN 1.024 nan 8.230 nan 0.000 0.424 74 T N 5.666 120.009 114.554 -0.353 0.000 2.893 74 T HA 0.653 5.005 4.350 0.004 0.000 0.291 74 T C -0.458 174.061 174.700 -0.302 0.000 1.028 74 T CA -0.272 61.661 62.100 -0.280 0.000 0.995 74 T CB 1.462 70.209 68.868 -0.201 0.000 1.051 74 T HN 0.455 nan 8.240 nan 0.000 0.470 75 I N 2.494 122.859 120.570 -0.341 0.000 2.466 75 I HA 0.188 4.360 4.170 0.004 0.000 0.279 75 I C 1.517 177.440 176.117 -0.322 0.000 1.033 75 I CA -0.724 60.303 61.300 -0.455 0.000 1.123 75 I CB 1.736 39.390 38.000 -0.578 0.000 1.237 75 I HN 0.818 nan 8.210 nan 0.000 0.460 76 S N 3.348 118.884 115.700 -0.273 0.000 2.378 76 S HA -0.170 4.302 4.470 0.004 0.000 0.221 76 S C 1.101 175.593 174.600 -0.180 0.000 1.037 76 S CA 1.066 59.151 58.200 -0.192 0.000 1.069 76 S CB -0.167 62.939 63.200 -0.157 0.000 1.006 76 S HN 0.572 nan 8.310 nan 0.000 0.423 77 S N 1.307 116.889 115.700 -0.197 0.000 2.601 77 S HA 0.524 4.996 4.470 0.004 0.000 0.312 77 S C -0.645 173.830 174.600 -0.208 0.000 1.107 77 S CA -0.887 57.216 58.200 -0.162 0.000 1.129 77 S CB 0.233 63.362 63.200 -0.118 0.000 0.982 77 S HN 0.470 nan 8.310 nan 0.000 0.469 78 L N 5.396 126.493 121.223 -0.210 0.000 2.540 78 L HA 0.269 4.612 4.340 0.004 0.000 0.276 78 L C 0.207 176.957 176.870 -0.200 0.000 1.212 78 L CA 1.176 55.856 54.840 -0.267 0.000 0.893 78 L CB 0.385 42.290 42.059 -0.256 0.000 1.138 78 L HN 0.632 nan 8.230 nan 0.000 0.491 79 Q N 6.804 126.471 119.800 -0.222 0.000 2.252 79 Q HA 0.446 4.788 4.340 0.004 0.000 0.256 79 Q C -1.810 174.159 176.000 -0.052 0.000 1.020 79 Q CA -1.707 54.038 55.803 -0.098 0.000 0.913 79 Q CB 0.814 29.516 28.738 -0.060 0.000 1.286 79 Q HN 0.435 nan 8.270 nan 0.000 0.480 80 P HA -0.141 nan 4.420 nan 0.000 0.219 80 P C 0.686 178.130 177.300 0.240 0.000 1.150 80 P CA 1.327 64.570 63.100 0.240 0.000 0.814 80 P CB 0.328 32.119 31.700 0.151 0.000 0.787 81 E N -0.126 120.151 120.200 0.128 0.000 2.502 81 E HA -0.082 4.270 4.350 0.004 0.000 0.194 81 E C 0.378 177.057 176.600 0.132 0.000 1.062 81 E CA 0.521 56.999 56.400 0.130 0.000 0.867 81 E CB -0.616 29.147 29.700 0.106 0.000 0.888 81 E HN 0.186 nan 8.360 nan 0.000 0.510 82 D N 0.481 120.911 120.400 0.050 0.000 2.349 82 D HA 0.050 4.692 4.640 0.004 0.000 0.215 82 D C -0.400 175.918 176.300 0.030 0.000 1.016 82 D CA 0.113 54.163 54.000 0.083 0.000 0.870 82 D CB -0.224 40.540 40.800 -0.059 0.000 0.917 82 D HN 0.113 nan 8.370 nan 0.000 0.524 83 F N 1.323 121.366 119.950 0.156 0.000 2.462 83 F HA 0.431 4.961 4.527 0.004 0.000 0.360 83 F C 0.941 176.786 175.800 0.075 0.000 1.134 83 F CA -0.255 57.821 58.000 0.127 0.000 1.148 83 F CB 0.416 39.457 39.000 0.069 0.000 1.147 83 F HN -0.137 nan 8.300 nan 0.000 0.550 84 A N 1.821 124.752 122.820 0.185 0.000 2.799 84 A HA 0.708 5.030 4.320 0.004 0.000 0.308 84 A C -0.903 176.605 177.584 -0.128 0.000 1.108 84 A CA -0.816 51.212 52.037 -0.015 0.000 0.600 84 A CB 0.496 19.407 19.000 -0.149 0.000 1.452 84 A HN 0.280 nan 8.150 nan 0.000 0.617 85 T N 0.747 115.138 114.554 -0.271 0.000 2.824 85 T HA 0.646 4.998 4.350 0.004 0.000 0.280 85 T C -1.607 172.777 174.700 -0.527 0.000 0.995 85 T CA 0.315 62.239 62.100 -0.294 0.000 1.009 85 T CB 0.433 69.146 68.868 -0.258 0.000 0.955 85 T HN 0.347 nan 8.240 nan 0.000 0.452 86 Y N 1.700 121.925 120.300 -0.124 0.000 2.331 86 Y HA 0.519 5.071 4.550 0.004 0.000 0.334 86 Y C -0.625 175.286 175.900 0.017 0.000 0.960 86 Y CA -1.052 57.076 58.100 0.047 0.000 1.130 86 Y CB 1.050 39.624 38.460 0.190 0.000 1.164 86 Y HN 0.568 nan 8.280 nan 0.000 0.458 87 Y N 1.949 122.528 120.300 0.466 0.000 2.420 87 Y HA 0.595 5.147 4.550 0.003 0.000 0.334 87 Y C 0.258 176.340 175.900 0.304 0.000 1.094 87 Y CA -1.455 56.863 58.100 0.363 0.000 1.126 87 Y CB 1.374 40.007 38.460 0.288 0.000 1.217 87 Y HN 0.712 nan 8.280 nan 0.000 0.462 88 c N 1.971 120.650 118.600 0.131 0.000 2.529 88 c HA 0.845 5.417 4.570 0.004 0.000 0.329 88 c C -0.810 173.162 174.090 -0.198 0.000 1.194 88 c CA -0.711 55.314 56.329 -0.506 0.000 1.779 88 c CB 1.491 43.263 42.510 -1.230 0.000 2.322 88 c HN 0.848 nan 8.230 nan 0.000 0.500 89 Q N 1.634 121.225 119.800 -0.348 0.000 2.340 89 Q HA 0.492 4.834 4.340 0.004 0.000 0.276 89 Q C -1.647 174.093 176.000 -0.433 0.000 1.048 89 Q CA -0.020 55.529 55.803 -0.424 0.000 0.832 89 Q CB 2.499 30.834 28.738 -0.671 0.000 1.373 89 Q HN 1.005 nan 8.270 nan 0.000 0.409 90 Q N 0.564 120.132 119.800 -0.387 0.000 2.245 90 Q HA 0.631 4.973 4.340 0.004 0.000 0.256 90 Q C -0.993 174.855 176.000 -0.253 0.000 0.942 90 Q CA -0.422 55.194 55.803 -0.311 0.000 0.896 90 Q CB 1.925 30.524 28.738 -0.232 0.000 1.272 90 Q HN 0.423 nan 8.270 nan 0.000 0.442 91 S N 1.998 117.584 115.700 -0.191 0.000 2.668 91 S HA 0.190 4.663 4.470 0.004 0.000 0.244 91 S C -0.042 174.504 174.600 -0.089 0.000 1.140 91 S CA -0.440 57.678 58.200 -0.137 0.000 1.134 91 S CB -0.248 62.881 63.200 -0.118 0.000 0.954 91 S HN 0.769 nan 8.310 nan 0.000 0.490 92 N N 2.118 120.770 118.700 -0.081 0.000 2.414 92 N HA 0.153 4.896 4.740 0.004 0.000 0.177 92 N C 0.398 175.888 175.510 -0.033 0.000 1.062 92 N CA 0.289 53.314 53.050 -0.042 0.000 0.890 92 N CB 0.432 38.906 38.487 -0.021 0.000 1.070 92 N HN 0.270 nan 8.380 nan 0.000 0.454 93 R N 0.397 120.871 120.500 -0.043 0.000 2.518 93 R HA 0.467 4.810 4.340 0.004 0.000 0.287 93 R C -1.473 174.802 176.300 -0.040 0.000 1.135 93 R CA -0.618 55.462 56.100 -0.033 0.000 0.967 93 R CB 1.050 31.338 30.300 -0.020 0.000 1.212 93 R HN 0.084 nan 8.270 nan 0.000 0.422 94 A N 5.781 128.580 122.820 -0.036 0.000 2.540 94 A HA 0.261 4.584 4.320 0.004 0.000 0.239 94 A C -1.801 175.766 177.584 -0.028 0.000 1.061 94 A CA -0.633 51.383 52.037 -0.036 0.000 0.758 94 A CB -0.206 18.777 19.000 -0.028 0.000 0.991 94 A HN 0.602 nan 8.150 nan 0.000 0.502 95 P HA 0.463 nan 4.420 nan 0.000 0.278 95 P C -0.424 176.840 177.300 -0.059 0.000 1.258 95 P CA -0.279 62.801 63.100 -0.034 0.000 0.811 95 P CB 1.090 32.779 31.700 -0.019 0.000 1.063 96 A N 1.491 124.263 122.820 -0.079 0.000 2.409 96 A HA 0.534 4.856 4.320 0.004 0.000 0.262 96 A C 0.577 178.061 177.584 -0.167 0.000 1.113 96 A CA 0.023 51.962 52.037 -0.163 0.000 0.790 96 A CB -0.572 18.303 19.000 -0.208 0.000 1.046 96 A HN 0.653 nan 8.150 nan 0.000 0.496 97 T N -0.391 114.025 114.554 -0.229 0.000 2.908 97 T HA 0.765 5.118 4.350 0.004 0.000 0.290 97 T C -0.604 173.941 174.700 -0.258 0.000 1.034 97 T CA -0.504 61.522 62.100 -0.124 0.000 1.010 97 T CB 0.970 69.810 68.868 -0.047 0.000 1.068 97 T HN 0.275 nan 8.240 nan 0.000 0.481 98 F N 0.171 120.065 119.950 -0.095 0.000 2.523 98 F HA 0.732 5.262 4.527 0.005 0.000 0.329 98 F C 1.107 176.891 175.800 -0.026 0.000 1.061 98 F CA -0.679 57.266 58.000 -0.091 0.000 0.967 98 F CB 1.645 40.528 39.000 -0.195 0.000 1.218 98 F HN 0.990 nan 8.300 nan 0.000 0.480 99 G N 0.039 108.981 108.800 0.238 0.000 2.477 99 G HA2 0.282 4.245 3.960 0.004 0.000 0.304 99 G HA3 0.282 4.245 3.960 0.004 0.000 0.304 99 G C 0.063 175.152 174.900 0.314 0.000 1.175 99 G CA -0.461 44.762 45.100 0.204 0.000 0.907 99 G HN 0.504 nan 8.290 nan 0.000 0.509 100 Q N -0.123 119.823 119.800 0.244 0.000 2.515 100 Q HA 0.150 4.492 4.340 0.004 0.000 0.212 100 Q C 1.456 177.636 176.000 0.300 0.000 0.970 100 Q CA 0.727 56.690 55.803 0.266 0.000 0.941 100 Q CB -0.456 28.379 28.738 0.161 0.000 0.998 100 Q HN 1.170 nan 8.270 nan 0.000 0.518 101 G N 0.270 109.227 108.800 0.261 0.000 2.829 101 G HA2 -0.194 3.768 3.960 0.004 0.000 0.628 101 G HA3 -0.194 3.768 3.960 0.004 0.000 0.628 101 G C -0.657 174.261 174.900 0.030 0.000 1.412 101 G CA -0.250 44.825 45.100 -0.041 0.000 0.864 101 G HN 0.161 nan 8.290 nan 0.000 0.544 102 T N 0.617 115.184 114.554 0.022 0.000 2.921 102 T HA 0.540 4.892 4.350 0.004 0.000 0.297 102 T C -0.131 174.633 174.700 0.105 0.000 1.013 102 T CA -0.616 61.546 62.100 0.103 0.000 0.990 102 T CB 1.858 70.829 68.868 0.170 0.000 1.023 102 T HN 0.713 nan 8.240 nan 0.000 0.447 103 K N 2.798 123.259 120.400 0.101 0.000 2.234 103 K HA 0.550 4.873 4.320 0.004 0.000 0.277 103 K C -0.853 175.861 176.600 0.190 0.000 1.038 103 K CA -0.542 55.818 56.287 0.121 0.000 0.888 103 K CB 0.670 33.226 32.500 0.093 0.000 1.091 103 K HN 0.340 nan 8.250 nan 0.000 0.467 104 V N 5.329 125.402 119.914 0.265 0.000 2.320 104 V HA 0.170 4.292 4.120 0.004 0.000 0.265 104 V C -0.352 176.031 176.094 0.482 0.000 1.048 104 V CA -0.480 62.020 62.300 0.334 0.000 0.865 104 V CB 0.719 32.743 31.823 0.336 0.000 1.043 104 V HN 0.816 nan 8.190 nan 0.000 0.474 105 E N 3.955 124.372 120.200 0.361 0.000 2.222 105 E HA 0.553 4.905 4.350 0.004 0.000 0.272 105 E C -0.501 176.080 176.600 -0.031 0.000 0.982 105 E CA -0.815 55.704 56.400 0.199 0.000 0.842 105 E CB 2.237 32.041 29.700 0.172 0.000 1.144 105 E HN 0.538 nan 8.360 nan 0.000 0.397 106 I N 1.912 122.110 120.570 -0.621 0.000 2.588 106 I HA 0.053 4.225 4.170 0.004 0.000 0.283 106 I C 0.482 176.375 176.117 -0.373 0.000 1.119 106 I CA 0.164 60.965 61.300 -0.833 0.000 1.419 106 I CB 0.187 37.604 38.000 -0.972 0.000 1.394 106 I HN 0.245 nan 8.210 nan 0.000 0.562 107 K N 7.000 127.259 120.400 -0.235 0.000 2.213 107 K HA 0.531 4.853 4.320 0.004 0.000 0.270 107 K C -0.613 175.795 176.600 -0.320 0.000 1.002 107 K CA -0.663 55.511 56.287 -0.187 0.000 0.868 107 K CB 1.049 33.550 32.500 0.003 0.000 1.093 107 K HN 0.722 nan 8.250 nan 0.000 0.454 108 R N 0.255 120.415 120.500 -0.566 0.000 2.817 108 R HA 0.378 4.720 4.340 0.004 0.000 0.268 108 R C -0.884 175.269 176.300 -0.246 0.000 1.027 108 R CA -0.988 54.847 56.100 -0.441 0.000 0.928 108 R CB 0.610 30.577 30.300 -0.555 0.000 1.228 108 R HN 0.529 nan 8.270 nan 0.000 0.469 109 T N -0.868 113.630 114.554 -0.093 0.000 2.918 109 T HA 0.236 4.589 4.350 0.004 0.000 0.302 109 T C 0.642 175.434 174.700 0.153 0.000 1.045 109 T CA -0.791 61.336 62.100 0.045 0.000 1.114 109 T CB 0.930 69.813 68.868 0.024 0.000 0.965 109 T HN 0.328 nan 8.240 nan 0.000 0.540 110 V N 2.278 122.326 119.914 0.222 0.000 2.720 110 V HA 0.398 4.520 4.120 0.004 0.000 0.307 110 V C 0.833 177.064 176.094 0.228 0.000 1.071 110 V CA 0.415 62.886 62.300 0.285 0.000 1.199 110 V CB -0.382 31.564 31.823 0.205 0.000 0.900 110 V HN 1.264 nan 8.190 nan 0.000 0.494 111 A N 4.504 127.494 122.820 0.283 0.000 2.386 111 A HA 0.889 5.212 4.320 0.004 0.000 0.311 111 A C -0.130 177.566 177.584 0.187 0.000 1.068 111 A CA -0.261 51.889 52.037 0.190 0.000 0.743 111 A CB 1.619 20.707 19.000 0.146 0.000 1.258 111 A HN 1.311 nan 8.150 nan 0.000 0.429 112 A N 3.035 125.921 122.820 0.110 0.000 2.310 112 A HA 0.779 5.101 4.320 0.004 0.000 0.299 112 A C -2.430 175.136 177.584 -0.031 0.000 1.147 112 A CA -1.602 50.459 52.037 0.040 0.000 0.818 112 A CB 0.019 19.048 19.000 0.049 0.000 1.096 112 A HN 0.608 nan 8.150 nan 0.000 0.495 113 P HA 0.200 nan 4.420 nan 0.000 0.280 113 P C -0.659 176.555 177.300 -0.143 0.000 1.244 113 P CA -0.157 62.838 63.100 -0.176 0.000 0.784 113 P CB 1.161 32.550 31.700 -0.518 0.000 0.913 114 S N 2.019 117.669 115.700 -0.084 0.000 2.642 114 S HA 0.221 4.693 4.470 0.004 0.000 0.309 114 S C 0.555 174.975 174.600 -0.300 0.000 1.125 114 S CA -0.671 57.423 58.200 -0.177 0.000 1.055 114 S CB -0.248 62.925 63.200 -0.044 0.000 1.157 114 S HN 0.221 nan 8.310 nan 0.000 0.513 115 V N 3.902 123.600 119.914 -0.361 0.000 2.740 115 V HA 0.336 4.458 4.120 0.004 0.000 0.303 115 V C -0.263 175.481 176.094 -0.582 0.000 1.054 115 V CA 0.216 62.316 62.300 -0.332 0.000 1.106 115 V CB -0.189 31.472 31.823 -0.269 0.000 0.957 115 V HN 0.654 nan 8.190 nan 0.000 0.486 116 F N 3.461 123.322 119.950 -0.148 0.000 2.591 116 F HA 0.678 5.207 4.527 0.004 0.000 0.309 116 F C -0.274 175.283 175.800 -0.405 0.000 1.098 116 F CA -0.583 57.243 58.000 -0.289 0.000 0.937 116 F CB 1.852 40.680 39.000 -0.287 0.000 1.250 116 F HN 0.346 nan 8.300 nan 0.000 0.447 117 I N 2.370 122.734 120.570 -0.344 0.000 2.730 117 I HA 0.664 4.837 4.170 0.004 0.000 0.298 117 I C -1.872 173.911 176.117 -0.557 0.000 1.089 117 I CA -0.740 60.414 61.300 -0.242 0.000 1.041 117 I CB 1.830 39.873 38.000 0.072 0.000 1.235 117 I HN 0.458 nan 8.210 nan 0.000 0.423 118 F N 6.852 126.865 119.950 0.105 0.000 2.539 118 F HA 0.568 5.098 4.527 0.004 0.000 0.318 118 F C -2.286 173.388 175.800 -0.209 0.000 1.135 118 F CA -1.888 56.078 58.000 -0.056 0.000 0.915 118 F CB 1.500 40.484 39.000 -0.027 0.000 1.176 118 F HN 0.232 nan 8.300 nan 0.000 0.440 119 P HA 0.311 nan 4.420 nan 0.000 0.277 119 P C -2.733 174.413 177.300 -0.255 0.000 1.271 119 P CA -1.731 60.975 63.100 -0.655 0.000 0.795 119 P CB 0.312 31.354 31.700 -1.098 0.000 1.101 120 P HA 0.071 nan 4.420 nan 0.000 0.271 120 P C 0.176 177.391 177.300 -0.143 0.000 1.216 120 P CA 0.214 63.173 63.100 -0.235 0.000 0.776 120 P CB 0.168 31.608 31.700 -0.433 0.000 0.881 121 S N 1.160 116.792 115.700 -0.113 0.000 2.603 121 S HA 0.142 4.614 4.470 0.004 0.000 0.268 121 S C 0.790 175.357 174.600 -0.055 0.000 1.317 121 S CA -0.388 57.768 58.200 -0.074 0.000 1.012 121 S CB 0.681 63.839 63.200 -0.070 0.000 0.926 121 S HN 0.368 nan 8.310 nan 0.000 0.539 122 D N 1.058 121.439 120.400 -0.031 0.000 2.144 122 D HA -0.101 4.541 4.640 0.004 0.000 0.200 122 D C 1.939 178.228 176.300 -0.019 0.000 0.978 122 D CA 1.197 55.189 54.000 -0.014 0.000 0.833 122 D CB -0.088 40.710 40.800 -0.003 0.000 0.961 122 D HN 0.827 nan 8.370 nan 0.000 0.470 123 E N 0.980 121.164 120.200 -0.027 0.000 2.268 123 E HA -0.208 4.144 4.350 0.004 0.000 0.195 123 E C 1.898 178.478 176.600 -0.033 0.000 0.995 123 E CA 0.613 56.997 56.400 -0.026 0.000 0.836 123 E CB -0.436 29.247 29.700 -0.029 0.000 0.763 123 E HN 0.434 nan 8.360 nan 0.000 0.491 124 Q N 0.186 119.958 119.800 -0.046 0.000 2.163 124 Q HA -0.021 4.321 4.340 0.004 0.000 0.198 124 Q C 2.140 178.108 176.000 -0.053 0.000 0.954 124 Q CA 0.133 55.902 55.803 -0.058 0.000 0.851 124 Q CB 0.160 28.848 28.738 -0.083 0.000 0.928 124 Q HN 0.156 nan 8.270 nan 0.000 0.459 125 L N 1.186 122.381 121.223 -0.047 0.000 2.131 125 L HA -0.133 4.209 4.340 0.004 0.000 0.210 125 L C 2.057 178.926 176.870 -0.003 0.000 1.092 125 L CA 1.584 56.410 54.840 -0.022 0.000 0.759 125 L CB -0.654 41.411 42.059 0.011 0.000 0.903 125 L HN 0.228 nan 8.230 nan 0.000 0.435 126 K N -0.623 119.773 120.400 -0.006 0.000 2.097 126 K HA -0.054 4.268 4.320 0.004 0.000 0.205 126 K C 2.080 178.677 176.600 -0.005 0.000 1.050 126 K CA 1.062 57.348 56.287 -0.001 0.000 0.938 126 K CB -0.183 32.315 32.500 -0.005 0.000 0.718 126 K HN 0.261 nan 8.250 nan 0.000 0.442 127 S N -0.395 115.297 115.700 -0.015 0.000 2.419 127 S HA -0.048 4.424 4.470 0.004 0.000 0.233 127 S C 1.262 175.855 174.600 -0.012 0.000 1.016 127 S CA 1.183 59.373 58.200 -0.016 0.000 0.974 127 S CB -0.041 63.144 63.200 -0.026 0.000 0.786 127 S HN 0.585 nan 8.310 nan 0.000 0.492 128 G N 1.380 110.174 108.800 -0.010 0.000 2.173 128 G HA2 -0.133 3.829 3.960 0.004 0.000 0.174 128 G HA3 -0.133 3.829 3.960 0.004 0.000 0.174 128 G C -0.036 174.858 174.900 -0.011 0.000 1.025 128 G CA -0.149 44.951 45.100 -0.001 0.000 0.706 128 G HN 0.705 nan 8.290 nan 0.000 0.499 129 T N -2.587 111.947 114.554 -0.033 0.000 2.868 129 T HA 0.911 5.263 4.350 0.004 0.000 0.306 129 T C -0.510 174.116 174.700 -0.123 0.000 1.224 129 T CA -0.083 61.981 62.100 -0.061 0.000 1.012 129 T CB 2.272 71.104 68.868 -0.062 0.000 1.221 129 T HN 1.847 nan 8.240 nan 0.000 0.499 130 A N 1.085 123.797 122.820 -0.179 0.000 2.385 130 A HA 0.753 5.075 4.320 0.004 0.000 0.290 130 A C -0.454 176.946 177.584 -0.306 0.000 1.094 130 A CA -0.730 51.096 52.037 -0.352 0.000 0.729 130 A CB 1.381 19.995 19.000 -0.642 0.000 1.194 130 A HN 0.705 nan 8.150 nan 0.000 0.442 131 S N 1.102 116.639 115.700 -0.273 0.000 2.498 131 S HA 0.552 5.025 4.470 0.004 0.000 0.317 131 S C -0.364 174.124 174.600 -0.187 0.000 1.090 131 S CA -0.428 57.650 58.200 -0.203 0.000 1.089 131 S CB 1.330 64.452 63.200 -0.131 0.000 0.997 131 S HN 0.652 nan 8.310 nan 0.000 0.470 132 V N 4.496 124.296 119.914 -0.191 0.000 2.347 132 V HA 0.449 4.571 4.120 0.004 0.000 0.280 132 V C -0.064 176.110 176.094 0.133 0.000 1.021 132 V CA -0.659 61.612 62.300 -0.048 0.000 0.847 132 V CB 1.184 32.933 31.823 -0.123 0.000 0.990 132 V HN 0.631 nan 8.190 nan 0.000 0.444 133 V N 3.681 123.797 119.914 0.336 0.000 2.612 133 V HA 0.497 4.619 4.120 0.004 0.000 0.301 133 V C -0.086 176.392 176.094 0.641 0.000 1.046 133 V CA -0.477 62.103 62.300 0.467 0.000 0.946 133 V CB 1.857 33.882 31.823 0.335 0.000 1.003 133 V HN 0.996 nan 8.190 nan 0.000 0.459 134 c N 6.274 125.202 118.600 0.546 0.000 2.442 134 c HA 0.634 5.207 4.570 0.004 0.000 0.335 134 c C -0.514 173.723 174.090 0.244 0.000 1.134 134 c CA -0.643 55.855 56.329 0.282 0.000 1.344 134 c CB -0.030 42.437 42.510 -0.071 0.000 1.956 134 c HN 0.980 nan 8.230 nan 0.000 0.438 135 L N 5.464 126.865 121.223 0.296 0.000 2.379 135 L HA 0.806 5.149 4.340 0.004 0.000 0.269 135 L C -1.381 175.582 176.870 0.155 0.000 1.084 135 L CA -0.525 54.490 54.840 0.292 0.000 0.802 135 L CB 1.270 43.612 42.059 0.471 0.000 1.175 135 L HN 0.615 nan 8.230 nan 0.000 0.448 136 L N 4.747 126.038 121.223 0.114 0.000 2.485 136 L HA 0.424 4.766 4.340 0.004 0.000 0.260 136 L C -0.288 176.667 176.870 0.142 0.000 0.998 136 L CA 0.045 54.857 54.840 -0.045 0.000 0.883 136 L CB 1.064 42.905 42.059 -0.363 0.000 1.196 136 L HN 0.587 nan 8.230 nan 0.000 0.443 137 N N 2.799 121.626 118.700 0.212 0.000 2.524 137 N HA 0.222 4.964 4.740 0.004 0.000 0.283 137 N C -0.444 175.253 175.510 0.312 0.000 1.142 137 N CA -0.477 52.742 53.050 0.281 0.000 0.984 137 N CB 0.795 39.448 38.487 0.277 0.000 1.155 137 N HN 0.569 nan 8.380 nan 0.000 0.467 138 N N 1.868 120.737 118.700 0.282 0.000 2.688 138 N HA -0.240 4.502 4.740 0.004 0.000 0.305 138 N C -1.261 174.407 175.510 0.264 0.000 1.206 138 N CA 1.063 54.229 53.050 0.192 0.000 0.738 138 N CB -1.083 37.468 38.487 0.106 0.000 0.999 138 N HN 0.373 nan 8.380 nan 0.000 0.559 139 F N -0.036 119.938 119.950 0.041 0.000 2.631 139 F HA 0.756 5.286 4.527 0.004 0.000 0.308 139 F C -1.314 174.606 175.800 0.200 0.000 1.097 139 F CA -1.444 56.552 58.000 -0.008 0.000 0.952 139 F CB 1.287 40.135 39.000 -0.252 0.000 1.307 139 F HN 0.150 nan 8.300 nan 0.000 0.450 140 Y N 3.412 123.790 120.300 0.131 0.000 2.513 140 Y HA 0.635 5.187 4.550 0.004 0.000 0.340 140 Y C -2.872 173.276 175.900 0.413 0.000 1.055 140 Y CA -2.215 55.996 58.100 0.184 0.000 1.020 140 Y CB 2.768 41.244 38.460 0.027 0.000 1.301 140 Y HN 0.561 nan 8.280 nan 0.000 0.453 141 P HA 0.150 nan 4.420 nan 0.000 0.293 141 P C 0.156 177.417 177.300 -0.064 0.000 1.298 141 P CA 0.032 62.690 63.100 -0.737 0.000 0.757 141 P CB 1.167 32.512 31.700 -0.591 0.000 1.262 142 R N -0.676 119.705 120.500 -0.197 0.000 2.115 142 R HA -0.064 4.278 4.340 0.004 0.000 0.226 142 R C 0.122 176.451 176.300 0.049 0.000 1.100 142 R CA 0.853 56.752 56.100 -0.334 0.000 0.980 142 R CB -0.384 29.496 30.300 -0.700 0.000 0.875 142 R HN 0.465 nan 8.270 nan 0.000 0.445 143 E N 0.448 120.661 120.200 0.021 0.000 2.585 143 E HA 0.116 4.469 4.350 0.004 0.000 0.252 143 E C -0.973 175.741 176.600 0.189 0.000 0.981 143 E CA 0.602 57.034 56.400 0.054 0.000 0.943 143 E CB 1.023 30.703 29.700 -0.033 0.000 0.923 143 E HN 0.343 nan 8.360 nan 0.000 0.486 144 A N 3.458 126.376 122.820 0.163 0.000 2.577 144 A HA 0.571 4.893 4.320 0.004 0.000 0.297 144 A C -1.102 176.502 177.584 0.033 0.000 1.060 144 A CA -0.895 51.223 52.037 0.135 0.000 0.697 144 A CB 1.572 20.639 19.000 0.112 0.000 1.281 144 A HN 0.333 nan 8.150 nan 0.000 0.402 145 K N 1.590 121.983 120.400 -0.010 0.000 2.316 145 K HA 0.722 5.044 4.320 0.004 0.000 0.251 145 K C -1.769 174.788 176.600 -0.070 0.000 0.934 145 K CA -0.417 55.855 56.287 -0.026 0.000 0.802 145 K CB 2.022 34.509 32.500 -0.022 0.000 1.171 145 K HN 0.528 nan 8.250 nan 0.000 0.426 146 V N 3.742 123.613 119.914 -0.072 0.000 2.483 146 V HA 0.241 4.363 4.120 0.004 0.000 0.297 146 V C -0.749 175.265 176.094 -0.134 0.000 1.027 146 V CA -0.789 61.420 62.300 -0.152 0.000 0.855 146 V CB 1.549 33.265 31.823 -0.180 0.000 0.995 146 V HN 0.770 nan 8.190 nan 0.000 0.424 147 Q N 3.603 123.298 119.800 -0.175 0.000 2.333 147 Q HA 0.436 4.778 4.340 0.004 0.000 0.265 147 Q C -1.501 174.416 176.000 -0.139 0.000 0.989 147 Q CA -0.276 55.474 55.803 -0.088 0.000 0.842 147 Q CB 1.248 29.956 28.738 -0.050 0.000 1.262 147 Q HN 0.677 nan 8.270 nan 0.000 0.451 148 W N 3.624 124.928 121.300 0.008 0.000 2.316 148 W HA 0.427 5.089 4.660 0.004 0.000 0.311 148 W C -0.098 176.411 176.519 -0.016 0.000 1.217 148 W CA -0.355 56.999 57.345 0.014 0.000 1.199 148 W CB 1.113 30.593 29.460 0.034 0.000 1.202 148 W HN 0.355 nan 8.180 nan 0.000 0.528 149 K N 2.415 122.952 120.400 0.228 0.000 2.426 149 K HA 0.539 4.861 4.320 0.004 0.000 0.254 149 K C -1.425 175.175 176.600 0.000 0.000 0.936 149 K CA -0.859 55.473 56.287 0.076 0.000 0.801 149 K CB 2.167 34.672 32.500 0.007 0.000 1.139 149 K HN 0.133 nan 8.250 nan 0.000 0.424 150 V N 3.667 123.510 119.914 -0.118 0.000 2.349 150 V HA 0.141 4.263 4.120 0.004 0.000 0.284 150 V C -0.349 175.608 176.094 -0.228 0.000 1.014 150 V CA -0.645 61.433 62.300 -0.371 0.000 0.826 150 V CB 1.161 32.663 31.823 -0.535 0.000 1.009 150 V HN 0.906 nan 8.190 nan 0.000 0.431 151 D N 3.607 123.880 120.400 -0.212 0.000 2.800 151 D HA -0.238 4.404 4.640 0.004 0.000 0.232 151 D C 0.760 177.023 176.300 -0.061 0.000 1.137 151 D CA 1.355 55.295 54.000 -0.099 0.000 0.718 151 D CB -1.066 39.719 40.800 -0.024 0.000 1.084 151 D HN 1.034 nan 8.370 nan 0.000 0.432 152 N N -1.945 116.717 118.700 -0.065 0.000 2.780 152 N HA -0.241 4.502 4.740 0.004 0.000 0.248 152 N C -0.522 174.972 175.510 -0.027 0.000 1.102 152 N CA 0.639 53.665 53.050 -0.040 0.000 0.697 152 N CB -0.587 37.880 38.487 -0.033 0.000 1.028 152 N HN 0.438 nan 8.380 nan 0.000 0.554 153 A N 0.968 123.770 122.820 -0.030 0.000 2.319 153 A HA 0.555 4.877 4.320 0.004 0.000 0.310 153 A C -0.019 177.563 177.584 -0.004 0.000 1.152 153 A CA -0.546 51.482 52.037 -0.015 0.000 0.783 153 A CB 0.803 19.795 19.000 -0.013 0.000 1.184 153 A HN 0.192 nan 8.150 nan 0.000 0.474 154 L N 3.358 124.586 121.223 0.008 0.000 2.562 154 L HA 0.118 4.460 4.340 0.004 0.000 0.271 154 L C 0.279 177.170 176.870 0.035 0.000 1.167 154 L CA 0.771 55.627 54.840 0.027 0.000 0.917 154 L CB -0.506 41.565 42.059 0.021 0.000 1.187 154 L HN 0.665 nan 8.230 nan 0.000 0.482 155 Q N 2.839 122.680 119.800 0.069 0.000 2.214 155 Q HA 0.682 5.024 4.340 0.004 0.000 0.251 155 Q C -0.099 175.949 176.000 0.080 0.000 0.936 155 Q CA -0.432 55.409 55.803 0.064 0.000 0.894 155 Q CB 2.463 31.252 28.738 0.086 0.000 1.252 155 Q HN 0.721 nan 8.270 nan 0.000 0.448 156 S N -2.278 113.452 115.700 0.049 0.000 2.543 156 S HA 0.590 5.062 4.470 0.004 0.000 0.274 156 S C 0.123 174.739 174.600 0.028 0.000 1.149 156 S CA -0.251 57.980 58.200 0.051 0.000 0.866 156 S CB 1.359 64.585 63.200 0.043 0.000 1.111 156 S HN 1.056 nan 8.310 nan 0.000 0.457 157 G N 2.064 110.882 108.800 0.030 0.000 2.246 157 G HA2 -0.239 3.723 3.960 0.004 0.000 0.273 157 G HA3 -0.239 3.723 3.960 0.004 0.000 0.273 157 G C 0.226 175.126 174.900 -0.001 0.000 1.055 157 G CA 0.585 45.694 45.100 0.016 0.000 0.851 157 G HN 1.781 nan 8.290 nan 0.000 0.500 158 N N -1.880 116.813 118.700 -0.011 0.000 1.900 158 N HA 0.103 4.845 4.740 0.004 0.000 0.227 158 N C 0.418 175.878 175.510 -0.084 0.000 1.411 158 N CA 0.903 53.925 53.050 -0.047 0.000 0.780 158 N CB -0.183 38.266 38.487 -0.063 0.000 1.082 158 N HN 1.034 nan 8.380 nan 0.000 0.505 159 S N -0.252 115.419 115.700 -0.050 0.000 2.648 159 S HA 0.723 5.196 4.470 0.004 0.000 0.305 159 S C -0.672 173.953 174.600 0.041 0.000 1.094 159 S CA -0.465 57.707 58.200 -0.047 0.000 0.983 159 S CB 2.476 65.684 63.200 0.012 0.000 1.101 159 S HN 0.167 nan 8.310 nan 0.000 0.514 160 Q N 0.130 119.972 119.800 0.071 0.000 2.389 160 Q HA 0.483 4.826 4.340 0.004 0.000 0.277 160 Q C -1.241 174.832 176.000 0.121 0.000 1.082 160 Q CA -0.674 55.177 55.803 0.080 0.000 0.810 160 Q CB 2.616 31.381 28.738 0.045 0.000 1.374 160 Q HN 0.753 nan 8.270 nan 0.000 0.422 161 E N 0.473 120.737 120.200 0.106 0.000 2.249 161 E HA 0.668 5.021 4.350 0.004 0.000 0.263 161 E C -1.128 175.527 176.600 0.091 0.000 0.950 161 E CA -0.705 55.764 56.400 0.115 0.000 0.827 161 E CB 2.302 32.066 29.700 0.106 0.000 1.220 161 E HN 0.319 nan 8.360 nan 0.000 0.411 162 S N 0.743 116.504 115.700 0.100 0.000 2.592 162 S HA 0.401 4.874 4.470 0.004 0.000 0.275 162 S C -1.462 173.201 174.600 0.106 0.000 1.169 162 S CA -0.617 57.635 58.200 0.087 0.000 0.958 162 S CB 1.051 64.299 63.200 0.079 0.000 1.095 162 S HN 0.234 nan 8.310 nan 0.000 0.471 163 V N 3.651 123.619 119.914 0.089 0.000 2.815 163 V HA 0.715 4.837 4.120 0.004 0.000 0.314 163 V C 0.778 176.933 176.094 0.101 0.000 1.064 163 V CA -0.628 61.735 62.300 0.106 0.000 0.952 163 V CB 2.019 33.870 31.823 0.047 0.000 1.020 163 V HN 1.004 nan 8.190 nan 0.000 0.439 164 T N -0.269 114.369 114.554 0.141 0.000 2.884 164 T HA 0.547 4.900 4.350 0.004 0.000 0.277 164 T C -0.298 174.515 174.700 0.190 0.000 0.976 164 T CA -0.742 61.441 62.100 0.137 0.000 0.956 164 T CB 1.397 70.339 68.868 0.125 0.000 1.113 164 T HN 0.548 nan 8.240 nan 0.000 0.554 165 E N 0.533 120.819 120.200 0.144 0.000 2.283 165 E HA 0.199 4.552 4.350 0.004 0.000 0.271 165 E C -0.146 176.504 176.600 0.082 0.000 1.031 165 E CA -0.535 55.958 56.400 0.156 0.000 0.868 165 E CB 0.981 30.734 29.700 0.089 0.000 1.094 165 E HN 0.668 nan 8.360 nan 0.000 0.401 166 Q N 1.548 121.354 119.800 0.010 0.000 2.751 166 Q HA -0.156 4.186 4.340 0.004 0.000 0.338 166 Q C -0.443 175.444 176.000 -0.188 0.000 1.085 166 Q CA 0.632 56.265 55.803 -0.283 0.000 1.123 166 Q CB 0.047 28.616 28.738 -0.281 0.000 0.975 166 Q HN 0.328 nan 8.270 nan 0.000 0.399 167 D N 0.773 121.048 120.400 -0.208 0.000 2.515 167 D HA -0.104 4.538 4.640 0.004 0.000 0.232 167 D C 0.708 176.935 176.300 -0.121 0.000 1.157 167 D CA 0.905 54.830 54.000 -0.125 0.000 0.871 167 D CB 0.785 41.514 40.800 -0.118 0.000 1.200 167 D HN 0.551 nan 8.370 nan 0.000 0.466 168 S N 1.412 117.068 115.700 -0.073 0.000 2.481 168 S HA -0.084 4.388 4.470 0.004 0.000 0.231 168 S C 1.272 175.832 174.600 -0.067 0.000 0.996 168 S CA 0.565 58.730 58.200 -0.058 0.000 0.942 168 S CB 0.150 63.333 63.200 -0.027 0.000 0.768 168 S HN 0.346 nan 8.310 nan 0.000 0.520 169 K N 1.961 122.316 120.400 -0.075 0.000 3.038 169 K HA 0.171 4.493 4.320 0.004 0.000 0.232 169 K C 1.320 177.857 176.600 -0.105 0.000 1.124 169 K CA 0.981 57.225 56.287 -0.072 0.000 1.232 169 K CB -0.632 31.839 32.500 -0.048 0.000 1.767 169 K HN 0.325 nan 8.250 nan 0.000 0.463 170 D N -0.067 120.271 120.400 -0.104 0.000 2.351 170 D HA -0.033 4.609 4.640 0.004 0.000 0.216 170 D C -0.250 175.922 176.300 -0.214 0.000 0.968 170 D CA 0.773 54.695 54.000 -0.130 0.000 0.899 170 D CB -0.097 40.648 40.800 -0.093 0.000 0.907 170 D HN 0.132 nan 8.370 nan 0.000 0.514 171 S N -1.453 114.102 115.700 -0.242 0.000 3.490 171 S HA -0.192 4.280 4.470 0.004 0.000 0.301 171 S C 0.519 174.833 174.600 -0.476 0.000 1.233 171 S CA 0.969 58.954 58.200 -0.358 0.000 0.914 171 S CB -2.485 60.469 63.200 -0.411 0.000 1.047 171 S HN 0.887 nan 8.310 nan 0.000 0.602 172 T N -1.445 112.885 114.554 -0.374 0.000 2.923 172 T HA 0.780 5.132 4.350 0.004 0.000 0.281 172 T C 0.092 174.480 174.700 -0.521 0.000 0.995 172 T CA -0.645 61.211 62.100 -0.407 0.000 0.985 172 T CB 0.950 69.723 68.868 -0.158 0.000 1.114 172 T HN 0.151 nan 8.240 nan 0.000 0.548 173 Y N -0.597 119.501 120.300 -0.336 0.000 2.679 173 Y HA 0.729 5.281 4.550 0.004 0.000 0.331 173 Y C 0.669 176.435 175.900 -0.224 0.000 1.183 173 Y CA -1.117 56.744 58.100 -0.399 0.000 1.290 173 Y CB 1.381 39.425 38.460 -0.693 0.000 1.489 173 Y HN 0.771 nan 8.280 nan 0.000 0.583 174 S N 0.482 116.340 115.700 0.262 0.000 2.560 174 S HA 0.451 4.923 4.470 0.004 0.000 0.283 174 S C -1.783 173.110 174.600 0.488 0.000 1.141 174 S CA -0.697 57.818 58.200 0.524 0.000 0.902 174 S CB 1.331 64.703 63.200 0.286 0.000 1.104 174 S HN 0.560 nan 8.310 nan 0.000 0.454 175 L N 2.161 123.685 121.223 0.500 0.000 2.303 175 L HA 0.939 5.282 4.340 0.004 0.000 0.266 175 L C -0.588 176.399 176.870 0.195 0.000 1.011 175 L CA -0.218 54.799 54.840 0.295 0.000 0.818 175 L CB 1.985 44.188 42.059 0.241 0.000 1.326 175 L HN 0.670 nan 8.230 nan 0.000 0.435 176 S N 1.675 117.475 115.700 0.167 0.000 2.677 176 S HA 0.564 5.036 4.470 0.004 0.000 0.283 176 S C -1.284 173.426 174.600 0.183 0.000 1.159 176 S CA -0.438 57.864 58.200 0.171 0.000 1.001 176 S CB 1.602 64.889 63.200 0.145 0.000 1.032 176 S HN 0.680 nan 8.310 nan 0.000 0.487 177 S N 2.804 118.652 115.700 0.247 0.000 2.482 177 S HA 0.799 5.271 4.470 0.004 0.000 0.303 177 S C -1.028 173.844 174.600 0.453 0.000 1.091 177 S CA -0.301 58.110 58.200 0.352 0.000 1.057 177 S CB 1.434 64.880 63.200 0.409 0.000 1.031 177 S HN 0.781 nan 8.310 nan 0.000 0.485 178 T N 4.502 119.234 114.554 0.297 0.000 2.890 178 T HA 0.362 4.714 4.350 0.004 0.000 0.295 178 T C -1.037 173.560 174.700 -0.171 0.000 0.993 178 T CA -0.388 61.772 62.100 0.099 0.000 0.979 178 T CB 1.019 69.914 68.868 0.045 0.000 0.967 178 T HN 0.487 nan 8.240 nan 0.000 0.441 179 L N 4.426 125.310 121.223 -0.566 0.000 2.268 179 L HA 0.427 4.769 4.340 0.004 0.000 0.289 179 L C 0.070 176.708 176.870 -0.386 0.000 1.064 179 L CA 0.252 54.634 54.840 -0.763 0.000 0.824 179 L CB 0.317 41.517 42.059 -1.432 0.000 1.202 179 L HN 0.573 nan 8.230 nan 0.000 0.433 180 T N 6.739 121.147 114.554 -0.243 0.000 2.743 180 T HA 0.583 4.936 4.350 0.004 0.000 0.293 180 T C -0.205 174.419 174.700 -0.127 0.000 0.945 180 T CA -0.156 61.848 62.100 -0.161 0.000 1.030 180 T CB 0.293 69.098 68.868 -0.106 0.000 0.912 180 T HN 0.406 nan 8.240 nan 0.000 0.483 181 L N 2.263 123.418 121.223 -0.113 0.000 2.393 181 L HA 0.556 4.899 4.340 0.004 0.000 0.260 181 L C 0.578 177.429 176.870 -0.031 0.000 1.002 181 L CA -1.197 53.614 54.840 -0.048 0.000 0.818 181 L CB 2.339 44.406 42.059 0.014 0.000 1.369 181 L HN 0.665 nan 8.230 nan 0.000 0.412 182 S N -0.000 115.708 115.700 0.013 0.000 2.614 182 S HA 0.160 4.632 4.470 0.004 0.000 0.265 182 S C 0.832 175.476 174.600 0.075 0.000 1.303 182 S CA -0.415 57.800 58.200 0.025 0.000 1.000 182 S CB 1.402 64.621 63.200 0.031 0.000 0.935 182 S HN 0.778 nan 8.310 nan 0.000 0.551 183 K N 0.633 121.074 120.400 0.068 0.000 2.097 183 K HA -0.125 4.197 4.320 0.004 0.000 0.206 183 K C 2.132 178.826 176.600 0.156 0.000 1.049 183 K CA 1.324 57.683 56.287 0.119 0.000 0.933 183 K CB -0.808 31.738 32.500 0.076 0.000 0.717 183 K HN 0.756 nan 8.250 nan 0.000 0.442 184 A N 1.422 124.308 122.820 0.110 0.000 1.855 184 A HA -0.158 4.164 4.320 0.004 0.000 0.215 184 A C 1.747 179.415 177.584 0.140 0.000 1.191 184 A CA 1.763 53.862 52.037 0.104 0.000 0.613 184 A CB -0.541 18.503 19.000 0.072 0.000 0.829 184 A HN 0.366 nan 8.150 nan 0.000 0.442 185 D N -2.007 118.479 120.400 0.143 0.000 2.309 185 D HA -0.125 4.518 4.640 0.004 0.000 0.212 185 D C 1.470 177.924 176.300 0.257 0.000 0.968 185 D CA 1.230 55.330 54.000 0.167 0.000 0.882 185 D CB -0.051 40.808 40.800 0.099 0.000 0.918 185 D HN 0.614 nan 8.370 nan 0.000 0.503 186 Y N 1.676 122.053 120.300 0.128 0.000 2.231 186 Y HA 0.012 4.564 4.550 0.004 0.000 0.294 186 Y C 1.891 177.926 175.900 0.225 0.000 1.120 186 Y CA 1.045 59.247 58.100 0.170 0.000 1.141 186 Y CB 0.041 38.524 38.460 0.038 0.000 1.022 186 Y HN -0.164 nan 8.280 nan 0.000 0.523 187 E N 0.474 120.711 120.200 0.062 0.000 2.478 187 E HA -0.128 4.224 4.350 0.004 0.000 0.198 187 E C 1.203 177.809 176.600 0.011 0.000 1.046 187 E CA 0.834 57.206 56.400 -0.047 0.000 0.870 187 E CB -0.067 29.653 29.700 0.034 0.000 0.818 187 E HN 0.599 nan 8.360 nan 0.000 0.527 188 K N -0.285 120.184 120.400 0.115 0.000 2.437 188 K HA 0.121 4.443 4.320 0.004 0.000 0.198 188 K C -0.065 176.480 176.600 -0.091 0.000 1.024 188 K CA 0.165 56.482 56.287 0.051 0.000 1.148 188 K CB 0.226 32.773 32.500 0.077 0.000 0.860 188 K HN 0.015 nan 8.250 nan 0.000 0.515 189 H N -1.026 118.035 119.070 -0.015 0.000 2.908 189 H HA 0.372 4.931 4.556 0.004 0.000 0.350 189 H C -0.056 175.268 175.328 -0.005 0.000 1.217 189 H CA -1.013 55.014 56.048 -0.035 0.000 1.168 189 H CB 1.983 31.684 29.762 -0.100 0.000 1.891 189 H HN -0.116 nan 8.280 nan 0.000 0.566 190 K N -0.259 120.185 120.400 0.074 0.000 2.446 190 K HA 0.335 4.657 4.320 0.004 0.000 0.238 190 K C -0.562 176.081 176.600 0.072 0.000 1.193 190 K CA 0.194 56.514 56.287 0.054 0.000 0.782 190 K CB 0.286 32.783 32.500 -0.006 0.000 1.506 190 K HN 0.282 nan 8.250 nan 0.000 0.417 191 V N 2.817 122.700 119.914 -0.051 0.000 2.508 191 V HA 0.166 4.289 4.120 0.004 0.000 0.281 191 V C -0.909 175.020 176.094 -0.276 0.000 1.041 191 V CA -0.050 62.180 62.300 -0.116 0.000 1.016 191 V CB 0.283 32.049 31.823 -0.096 0.000 0.984 191 V HN 0.232 nan 8.190 nan 0.000 0.478 192 Y N 3.209 123.235 120.300 -0.456 0.000 2.376 192 Y HA 0.687 5.240 4.550 0.004 0.000 0.326 192 Y C 0.343 176.109 175.900 -0.224 0.000 0.970 192 Y CA -0.353 57.524 58.100 -0.373 0.000 1.248 192 Y CB 1.723 39.799 38.460 -0.640 0.000 1.117 192 Y HN 0.744 nan 8.280 nan 0.000 0.476 193 A N 1.793 124.648 122.820 0.057 0.000 2.356 193 A HA 0.756 5.079 4.320 0.004 0.000 0.323 193 A C -1.214 176.378 177.584 0.013 0.000 1.119 193 A CA -0.700 51.361 52.037 0.041 0.000 0.790 193 A CB 1.185 20.169 19.000 -0.027 0.000 1.273 193 A HN 0.798 nan 8.150 nan 0.000 0.452 194 c N 1.437 119.939 118.600 -0.163 0.000 2.346 194 c HA 0.651 5.224 4.570 0.004 0.000 0.326 194 c C -0.401 173.492 174.090 -0.329 0.000 1.224 194 c CA -0.392 55.646 56.329 -0.484 0.000 1.408 194 c CB -0.206 41.884 42.510 -0.700 0.000 2.089 194 c HN 0.910 nan 8.230 nan 0.000 0.456 195 E N 4.132 124.150 120.200 -0.303 0.000 2.156 195 E HA 0.619 4.971 4.350 0.004 0.000 0.279 195 E C -1.184 175.291 176.600 -0.208 0.000 0.965 195 E CA -0.302 55.976 56.400 -0.203 0.000 0.789 195 E CB 1.641 31.260 29.700 -0.134 0.000 1.098 195 E HN 0.639 nan 8.360 nan 0.000 0.397 196 V N 3.358 123.167 119.914 -0.175 0.000 2.555 196 V HA 0.387 4.510 4.120 0.004 0.000 0.302 196 V C -0.374 175.658 176.094 -0.102 0.000 1.038 196 V CA -0.581 61.623 62.300 -0.161 0.000 0.887 196 V CB 2.141 33.847 31.823 -0.195 0.000 0.991 196 V HN 0.721 nan 8.190 nan 0.000 0.434 197 T N 4.438 118.949 114.554 -0.073 0.000 2.892 197 T HA 0.470 4.822 4.350 0.004 0.000 0.311 197 T C -0.744 173.966 174.700 0.017 0.000 1.033 197 T CA -0.323 61.756 62.100 -0.034 0.000 0.991 197 T CB 0.297 69.141 68.868 -0.040 0.000 0.981 197 T HN 0.776 nan 8.240 nan 0.000 0.457 198 H N 1.710 120.736 119.070 -0.073 0.000 2.908 198 H HA 0.345 4.903 4.556 0.004 0.000 0.350 198 H C 0.728 176.049 175.328 -0.011 0.000 1.217 198 H CA -0.599 55.423 56.048 -0.042 0.000 1.168 198 H CB 2.282 32.006 29.762 -0.063 0.000 1.891 198 H HN 0.600 nan 8.280 nan 0.000 0.566 199 Q N 1.380 120.733 119.800 -0.745 0.000 2.079 199 Q HA -0.026 4.316 4.340 0.004 0.000 0.200 199 Q C 1.571 177.553 176.000 -0.029 0.000 0.974 199 Q CA 1.726 57.322 55.803 -0.345 0.000 0.840 199 Q CB -0.457 28.038 28.738 -0.405 0.000 0.898 199 Q HN 0.851 nan 8.270 nan 0.000 0.430 200 G N 0.309 109.260 108.800 0.251 0.000 2.708 200 G HA2 -0.008 3.955 3.960 0.004 0.000 0.210 200 G HA3 -0.008 3.955 3.960 0.004 0.000 0.210 200 G C 0.042 175.031 174.900 0.149 0.000 1.141 200 G CA -0.003 45.240 45.100 0.239 0.000 0.788 200 G HN 0.155 nan 8.290 nan 0.000 0.531 201 L N 1.245 122.547 121.223 0.133 0.000 2.272 201 L HA 0.302 4.644 4.340 0.004 0.000 0.289 201 L C 1.637 178.519 176.870 0.021 0.000 1.032 201 L CA -0.167 54.708 54.840 0.057 0.000 0.810 201 L CB 1.787 43.872 42.059 0.044 0.000 1.205 201 L HN 0.100 nan 8.230 nan 0.000 0.422 202 S N 0.638 116.344 115.700 0.010 0.000 2.515 202 S HA 0.079 4.552 4.470 0.004 0.000 0.231 202 S C 0.725 175.320 174.600 -0.009 0.000 0.987 202 S CA 0.515 58.715 58.200 -0.000 0.000 0.936 202 S CB -0.007 63.193 63.200 -0.001 0.000 0.766 202 S HN 0.567 nan 8.310 nan 0.000 0.528 203 S N 0.779 116.471 115.700 -0.014 0.000 2.543 203 S HA 0.511 4.983 4.470 0.004 0.000 0.274 203 S C -3.270 171.312 174.600 -0.031 0.000 1.149 203 S CA -1.206 56.981 58.200 -0.022 0.000 0.866 203 S CB 0.930 64.116 63.200 -0.023 0.000 1.111 203 S HN 0.021 nan 8.310 nan 0.000 0.457 204 P HA 0.089 nan 4.420 nan 0.000 0.255 204 P C -0.937 176.326 177.300 -0.062 0.000 1.173 204 P CA 0.002 63.072 63.100 -0.050 0.000 0.780 204 P CB 0.196 31.867 31.700 -0.049 0.000 0.758 205 V N 4.786 124.654 119.914 -0.078 0.000 2.607 205 V HA 0.319 4.441 4.120 0.004 0.000 0.289 205 V C 0.608 176.634 176.094 -0.113 0.000 1.053 205 V CA 0.335 62.578 62.300 -0.095 0.000 0.996 205 V CB 1.570 33.325 31.823 -0.113 0.000 0.995 205 V HN 0.501 nan 8.190 nan 0.000 0.476 206 T N 5.052 119.543 114.554 -0.105 0.000 2.893 206 T HA 0.529 4.881 4.350 0.004 0.000 0.293 206 T C -0.801 173.839 174.700 -0.099 0.000 1.027 206 T CA -0.878 61.157 62.100 -0.108 0.000 0.988 206 T CB 1.625 70.444 68.868 -0.083 0.000 1.043 206 T HN 0.457 nan 8.240 nan 0.000 0.461 207 K N 2.145 122.486 120.400 -0.099 0.000 2.443 207 K HA 0.726 5.049 4.320 0.004 0.000 0.252 207 K C -0.648 175.959 176.600 0.012 0.000 0.933 207 K CA -0.632 55.620 56.287 -0.059 0.000 0.792 207 K CB 2.265 34.707 32.500 -0.097 0.000 1.185 207 K HN 0.872 nan 8.250 nan 0.000 0.425 208 S N 1.438 117.179 115.700 0.068 0.000 2.794 208 S HA 0.864 5.336 4.470 0.004 0.000 0.299 208 S C -0.827 173.919 174.600 0.243 0.000 1.179 208 S CA -0.797 57.469 58.200 0.111 0.000 0.838 208 S CB 1.505 64.707 63.200 0.003 0.000 1.206 208 S HN 0.533 nan 8.310 nan 0.000 0.523 209 F N -1.610 118.421 119.950 0.135 0.000 2.817 209 F HA 0.692 5.221 4.527 0.004 0.000 0.317 209 F C -2.018 173.877 175.800 0.158 0.000 1.168 209 F CA -1.070 57.004 58.000 0.124 0.000 0.911 209 F CB 0.931 40.005 39.000 0.122 0.000 1.337 209 F HN 0.533 nan 8.300 nan 0.000 0.464 210 N N 1.623 120.520 118.700 0.327 0.000 2.442 210 N HA 0.244 4.986 4.740 0.004 0.000 0.274 210 N C -1.234 174.478 175.510 0.337 0.000 1.002 210 N CA -0.689 52.483 53.050 0.202 0.000 0.910 210 N CB 2.462 41.024 38.487 0.125 0.000 1.244 210 N HN 0.783 nan 8.380 nan 0.000 0.492 211 R N 1.174 121.859 120.500 0.307 0.000 2.501 211 R HA 0.037 4.379 4.340 0.004 0.000 0.319 211 R C 0.930 177.322 176.300 0.152 0.000 0.913 211 R CA 1.719 57.975 56.100 0.259 0.000 1.104 211 R CB -0.413 29.873 30.300 -0.022 0.000 0.901 211 R HN 0.876 nan 8.270 nan 0.000 0.407 212 G N 2.837 111.729 108.800 0.153 0.000 2.307 212 G HA2 -0.212 3.750 3.960 0.004 0.000 0.210 212 G HA3 -0.212 3.750 3.960 0.004 0.000 0.210 212 G C 0.198 175.151 174.900 0.090 0.000 1.005 212 G CA 0.026 45.184 45.100 0.096 0.000 0.634 212 G HN 0.609 nan 8.290 nan 0.000 0.496 213 E N -0.034 120.237 120.200 0.117 0.000 3.976 213 E HA 0.426 4.778 4.350 0.004 0.000 0.377 213 E C 0.506 177.153 176.600 0.078 0.000 1.526 213 E CA 0.701 57.161 56.400 0.099 0.000 2.100 213 E CB 0.203 29.979 29.700 0.126 0.000 1.275 213 E HN 0.439 nan 8.360 nan 0.000 0.764 214 C N 0.000 119.342 119.300 0.071 0.000 2.653 214 C HA 0.000 4.462 4.460 0.004 0.000 0.325 214 C CA 0.000 59.048 59.018 0.049 0.000 1.963 214 C CB 0.000 27.765 27.740 0.041 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568