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 2hjf_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGYTFT SDWIHWVKQR PGHGLEWIGE DATA SEQUENCE IIPSYGRANY NEKIQKKATL TADKSSSTAF MQLSSLTSED SAVYYcARER DATA SEQUENCE GDGYFAVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS SSWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPRD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.989 176.000 -0.018 0.000 1.003 1 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 1 Q CB 0.000 28.714 28.738 -0.041 0.000 1.108 2 V N 2.360 122.266 119.914 -0.013 0.000 3.230 2 V HA -0.142 3.978 4.120 0.000 0.000 0.302 2 V C 1.266 177.352 176.094 -0.012 0.000 1.158 2 V CA 0.932 63.229 62.300 -0.005 0.000 1.279 2 V CB 0.467 32.287 31.823 -0.004 0.000 0.983 2 V HN 0.752 nan 8.190 nan 0.000 0.506 3 Q N 1.677 121.477 119.800 -0.001 0.000 2.363 3 Q HA 0.283 4.623 4.340 0.000 0.000 0.192 3 Q C -0.493 175.491 176.000 -0.026 0.000 0.994 3 Q CA 0.273 56.070 55.803 -0.010 0.000 0.848 3 Q CB 0.064 28.811 28.738 0.014 0.000 0.987 3 Q HN 0.436 nan 8.270 nan 0.000 0.559 4 L N 2.179 123.389 121.223 -0.021 0.000 2.295 4 L HA 0.306 4.646 4.340 0.000 0.000 0.285 4 L C -0.250 176.605 176.870 -0.026 0.000 1.035 4 L CA 0.160 54.971 54.840 -0.048 0.000 0.806 4 L CB 1.449 43.461 42.059 -0.079 0.000 1.214 4 L HN 0.139 nan 8.230 nan 0.000 0.426 5 Q N 3.711 123.489 119.800 -0.037 0.000 2.316 5 Q HA 0.588 4.928 4.340 0.000 0.000 0.264 5 Q C -1.123 174.868 176.000 -0.015 0.000 0.987 5 Q CA -0.628 55.164 55.803 -0.019 0.000 0.852 5 Q CB 2.520 31.246 28.738 -0.021 0.000 1.287 5 Q HN 0.540 nan 8.270 nan 0.000 0.448 6 Q N 1.972 121.775 119.800 0.005 0.000 2.372 6 Q HA 0.477 4.817 4.340 0.000 0.000 0.273 6 Q C -2.493 173.518 176.000 0.017 0.000 1.078 6 Q CA -2.156 53.662 55.803 0.024 0.000 0.806 6 Q CB 1.832 30.599 28.738 0.048 0.000 1.332 6 Q HN 0.357 nan 8.270 nan 0.000 0.435 7 P HA -0.083 nan 4.420 nan 0.000 0.270 7 P C 0.536 177.831 177.300 -0.008 0.000 1.221 7 P CA 0.263 63.369 63.100 0.009 0.000 0.788 7 P CB 0.507 32.219 31.700 0.019 0.000 0.904 8 G N -0.092 108.690 108.800 -0.029 0.000 2.394 8 G HA2 0.276 4.236 3.960 0.000 0.000 0.215 8 G HA3 0.276 4.236 3.960 0.000 0.000 0.215 8 G C 0.245 175.103 174.900 -0.071 0.000 1.165 8 G CA 1.024 46.090 45.100 -0.058 0.000 0.784 8 G HN 0.812 nan 8.290 nan 0.000 0.535 9 A N -1.486 121.297 122.820 -0.061 0.000 2.586 9 A HA 0.701 5.021 4.320 0.000 0.000 0.290 9 A C -1.879 175.684 177.584 -0.035 0.000 1.086 9 A CA -0.626 51.374 52.037 -0.062 0.000 0.665 9 A CB 1.321 20.252 19.000 -0.116 0.000 1.279 9 A HN -0.010 nan 8.150 nan 0.000 0.423 10 E N 0.055 120.240 120.200 -0.025 0.000 2.304 10 E HA 0.446 4.796 4.350 0.000 0.000 0.277 10 E C -1.945 174.645 176.600 -0.017 0.000 0.898 10 E CA -0.581 55.813 56.400 -0.011 0.000 0.764 10 E CB 2.183 31.885 29.700 0.004 0.000 1.216 10 E HN 0.528 nan 8.360 nan 0.000 0.419 11 L N 2.917 124.133 121.223 -0.012 0.000 2.282 11 L HA 0.517 4.857 4.340 0.000 0.000 0.288 11 L C -1.139 175.743 176.870 0.020 0.000 1.033 11 L CA -0.693 54.143 54.840 -0.007 0.000 0.807 11 L CB 1.452 43.512 42.059 0.002 0.000 1.209 11 L HN 0.298 nan 8.230 nan 0.000 0.423 12 V N 5.201 125.134 119.914 0.032 0.000 2.686 12 V HA 0.426 4.546 4.120 0.000 0.000 0.306 12 V C -0.105 176.019 176.094 0.049 0.000 1.065 12 V CA -1.049 61.271 62.300 0.034 0.000 0.894 12 V CB 1.978 33.814 31.823 0.021 0.000 1.004 12 V HN 0.664 nan 8.190 nan 0.000 0.424 13 K N 5.312 125.738 120.400 0.043 0.000 2.237 13 K HA 0.361 4.681 4.320 0.000 0.000 0.270 13 K C -2.333 174.287 176.600 0.033 0.000 1.015 13 K CA -1.518 54.795 56.287 0.045 0.000 0.949 13 K CB 0.913 33.434 32.500 0.035 0.000 0.976 13 K HN 0.419 nan 8.250 nan 0.000 0.472 14 P HA -0.133 nan 4.420 nan 0.000 0.264 14 P C 0.515 177.824 177.300 0.016 0.000 1.183 14 P CA 0.855 63.971 63.100 0.026 0.000 0.763 14 P CB 0.552 32.268 31.700 0.026 0.000 0.807 15 G N 1.338 110.144 108.800 0.010 0.000 2.267 15 G HA2 -0.239 3.721 3.960 0.000 0.000 0.257 15 G HA3 -0.239 3.721 3.960 0.000 0.000 0.257 15 G C 0.507 175.404 174.900 -0.005 0.000 0.998 15 G CA 0.352 45.453 45.100 0.001 0.000 0.620 15 G HN 0.894 nan 8.290 nan 0.000 0.529 16 A N -0.246 122.573 122.820 -0.001 0.000 2.260 16 A HA 0.888 5.208 4.320 0.000 0.000 0.278 16 A C 0.842 178.414 177.584 -0.020 0.000 1.269 16 A CA 1.101 53.133 52.037 -0.008 0.000 0.824 16 A CB 0.540 19.540 19.000 0.000 0.000 1.238 16 A HN 2.139 nan 8.150 nan 0.000 0.507 17 S N -2.342 113.341 115.700 -0.029 0.000 2.537 17 S HA 0.605 5.075 4.470 0.000 0.000 0.270 17 S C -1.046 173.524 174.600 -0.051 0.000 1.142 17 S CA -0.265 57.906 58.200 -0.048 0.000 0.870 17 S CB 1.006 64.171 63.200 -0.059 0.000 1.112 17 S HN 1.905 nan 8.310 nan 0.000 0.466 18 V N 1.102 120.974 119.914 -0.071 0.000 3.001 18 V HA 0.802 4.922 4.120 0.000 0.000 0.314 18 V C -1.375 174.662 176.094 -0.096 0.000 1.099 18 V CA -0.890 61.370 62.300 -0.067 0.000 0.989 18 V CB 2.162 33.953 31.823 -0.054 0.000 1.040 18 V HN 1.107 nan 8.190 nan 0.000 0.434 19 K N 5.031 125.392 120.400 -0.065 0.000 2.521 19 K HA 0.568 4.888 4.320 0.000 0.000 0.248 19 K C -1.145 175.453 176.600 -0.003 0.000 0.978 19 K CA -0.535 55.719 56.287 -0.054 0.000 0.947 19 K CB 0.934 33.415 32.500 -0.031 0.000 1.165 19 K HN 0.714 nan 8.250 nan 0.000 0.445 20 L N 2.407 123.582 121.223 -0.080 0.000 2.436 20 L HA 0.342 4.682 4.340 0.000 0.000 0.265 20 L C 0.268 177.173 176.870 0.059 0.000 1.168 20 L CA -0.402 54.419 54.840 -0.032 0.000 0.815 20 L CB 1.397 43.381 42.059 -0.126 0.000 1.109 20 L HN 0.668 nan 8.230 nan 0.000 0.462 21 S N -0.213 115.546 115.700 0.098 0.000 2.638 21 S HA 0.626 5.096 4.470 0.000 0.000 0.302 21 S C -0.828 173.810 174.600 0.064 0.000 1.096 21 S CA -0.846 57.338 58.200 -0.027 0.000 0.953 21 S CB 2.020 65.197 63.200 -0.038 0.000 1.107 21 S HN 0.708 nan 8.310 nan 0.000 0.503 22 c N 3.264 121.800 118.600 -0.106 0.000 3.220 22 c HA 0.473 5.043 4.570 0.000 0.000 0.352 22 c C -1.498 172.478 174.090 -0.191 0.000 1.031 22 c CA -0.738 55.529 56.329 -0.105 0.000 1.338 22 c CB -0.388 42.022 42.510 -0.166 0.000 1.763 22 c HN 0.929 nan 8.230 nan 0.000 0.548 23 K N 3.655 123.966 120.400 -0.150 0.000 2.211 23 K HA 0.785 5.105 4.320 0.000 0.000 0.275 23 K C -0.048 176.496 176.600 -0.094 0.000 1.024 23 K CA -0.093 56.117 56.287 -0.129 0.000 0.887 23 K CB 1.515 33.962 32.500 -0.089 0.000 1.084 23 K HN 0.655 nan 8.250 nan 0.000 0.463 24 A N 1.882 124.647 122.820 -0.091 0.000 2.261 24 A HA 0.710 5.030 4.320 0.000 0.000 0.323 24 A C 0.160 177.704 177.584 -0.068 0.000 1.107 24 A CA -0.102 51.889 52.037 -0.077 0.000 0.883 24 A CB 0.695 19.646 19.000 -0.082 0.000 1.251 24 A HN 1.002 nan 8.150 nan 0.000 0.502 25 S N -1.575 114.084 115.700 -0.069 0.000 3.629 25 S HA 0.804 5.274 4.470 0.000 0.000 0.319 25 S C 0.894 175.432 174.600 -0.104 0.000 1.149 25 S CA 0.582 58.734 58.200 -0.081 0.000 1.099 25 S CB 0.012 63.169 63.200 -0.072 0.000 1.433 25 S HN 2.691 nan 8.310 nan 0.000 0.736 26 G N 0.712 109.427 108.800 -0.141 0.000 2.581 26 G HA2 -0.259 3.701 3.960 0.000 0.000 0.291 26 G HA3 -0.259 3.701 3.960 0.000 0.000 0.291 26 G C -0.536 174.204 174.900 -0.267 0.000 1.277 26 G CA 0.372 45.339 45.100 -0.221 0.000 0.959 26 G HN 1.004 nan 8.290 nan 0.000 0.554 27 Y N 2.237 122.436 120.300 -0.168 0.000 2.393 27 Y HA 0.455 5.005 4.550 0.000 0.000 0.338 27 Y C 1.180 176.745 175.900 -0.558 0.000 1.029 27 Y CA 0.287 58.160 58.100 -0.378 0.000 1.239 27 Y CB 1.049 39.290 38.460 -0.365 0.000 1.170 27 Y HN 0.668 nan 8.280 nan 0.000 0.515 28 T N 1.628 115.935 114.554 -0.412 0.000 2.779 28 T HA 0.651 5.001 4.350 0.000 0.000 0.280 28 T C -0.713 173.697 174.700 -0.483 0.000 0.987 28 T CA -0.679 61.207 62.100 -0.358 0.000 0.966 28 T CB 0.762 69.537 68.868 -0.155 0.000 0.933 28 T HN 0.240 nan 8.240 nan 0.000 0.442 29 F N 0.514 120.496 119.950 0.053 0.000 2.661 29 F HA 0.653 5.180 4.527 0.000 0.000 0.347 29 F C 1.882 177.690 175.800 0.014 0.000 1.086 29 F CA -1.536 56.483 58.000 0.032 0.000 1.016 29 F CB 1.253 40.270 39.000 0.028 0.000 1.368 29 F HN 0.581 nan 8.300 nan 0.000 0.505 30 T N -1.437 113.267 114.554 0.250 0.000 3.057 30 T HA -0.024 4.326 4.350 0.000 0.000 0.254 30 T C 1.118 175.877 174.700 0.100 0.000 1.094 30 T CA 1.009 63.179 62.100 0.117 0.000 1.088 30 T CB -0.444 68.479 68.868 0.092 0.000 0.934 30 T HN 0.460 nan 8.240 nan 0.000 0.497 31 S N 1.033 116.830 115.700 0.162 0.000 2.677 31 S HA 0.269 4.739 4.470 0.000 0.000 0.246 31 S C -0.344 174.414 174.600 0.264 0.000 1.005 31 S CA -0.736 57.573 58.200 0.182 0.000 1.062 31 S CB -0.184 63.075 63.200 0.099 0.000 0.778 31 S HN 0.319 nan 8.310 nan 0.000 0.461 32 D N 1.226 121.724 120.400 0.164 0.000 2.217 32 D HA 0.382 5.022 4.640 0.000 0.000 0.243 32 D C -1.247 175.037 176.300 -0.027 0.000 1.054 32 D CA -0.180 53.919 54.000 0.165 0.000 0.838 32 D CB 1.130 42.001 40.800 0.118 0.000 1.162 32 D HN 0.407 nan 8.370 nan 0.000 0.472 33 W N 2.294 123.593 121.300 -0.001 0.000 2.656 33 W HA 0.410 5.070 4.660 0.000 0.000 0.327 33 W C -0.306 176.095 176.519 -0.198 0.000 1.041 33 W CA -0.673 56.613 57.345 -0.098 0.000 1.229 33 W CB 1.183 30.579 29.460 -0.106 0.000 1.397 33 W HN 0.089 nan 8.180 nan 0.000 0.479 34 I N 4.669 125.176 120.570 -0.105 0.000 2.336 34 I HA 0.221 4.391 4.170 0.000 0.000 0.292 34 I C 0.453 176.344 176.117 -0.377 0.000 0.991 34 I CA -0.841 60.319 61.300 -0.232 0.000 1.227 34 I CB 0.407 38.287 38.000 -0.200 0.000 1.366 34 I HN 0.461 nan 8.210 nan 0.000 0.466 35 H N 4.503 123.359 119.070 -0.356 0.000 2.570 35 H HA 0.402 4.958 4.556 0.000 0.000 0.342 35 H C -1.310 173.594 175.328 -0.706 0.000 1.245 35 H CA -0.260 55.570 56.048 -0.362 0.000 1.318 35 H CB 1.863 31.354 29.762 -0.451 0.000 1.694 35 H HN 0.493 nan 8.280 nan 0.000 0.592 36 W N 0.537 121.742 121.300 -0.159 0.000 2.884 36 W HA 0.394 5.054 4.660 -0.000 0.000 0.336 36 W C -1.169 175.326 176.519 -0.041 0.000 1.038 36 W CA -0.405 56.885 57.345 -0.092 0.000 1.247 36 W CB 1.302 30.701 29.460 -0.102 0.000 1.351 36 W HN 0.122 nan 8.180 nan 0.000 0.446 37 V N 3.319 123.417 119.914 0.308 0.000 2.581 37 V HA 0.491 4.611 4.120 0.000 0.000 0.303 37 V C -0.166 176.215 176.094 0.479 0.000 1.041 37 V CA -1.362 61.172 62.300 0.391 0.000 0.907 37 V CB 1.809 33.925 31.823 0.489 0.000 0.994 37 V HN 0.380 nan 8.190 nan 0.000 0.442 38 K N 3.329 123.952 120.400 0.371 0.000 2.182 38 K HA 0.610 4.930 4.320 0.000 0.000 0.262 38 K C -0.742 175.941 176.600 0.139 0.000 0.957 38 K CA -0.565 55.833 56.287 0.185 0.000 0.842 38 K CB 1.378 34.017 32.500 0.231 0.000 1.099 38 K HN 0.757 nan 8.250 nan 0.000 0.438 39 Q N 4.526 124.330 119.800 0.006 0.000 2.589 39 Q HA 0.214 4.554 4.340 0.000 0.000 0.245 39 Q C -1.166 174.815 176.000 -0.032 0.000 0.931 39 Q CA -0.601 55.245 55.803 0.071 0.000 0.730 39 Q CB 1.013 29.871 28.738 0.200 0.000 1.315 39 Q HN 0.578 nan 8.270 nan 0.000 0.469 40 R N 3.054 123.540 120.500 -0.023 0.000 2.734 40 R HA 0.187 4.527 4.340 0.000 0.000 0.266 40 R C -2.062 174.178 176.300 -0.099 0.000 1.044 40 R CA -1.154 54.885 56.100 -0.102 0.000 1.128 40 R CB 0.279 30.483 30.300 -0.160 0.000 1.010 40 R HN 0.483 nan 8.270 nan 0.000 0.461 41 P HA -0.114 nan 4.420 nan 0.000 0.265 41 P C 0.536 177.783 177.300 -0.088 0.000 1.193 41 P CA 0.893 63.941 63.100 -0.086 0.000 0.765 41 P CB 0.813 32.463 31.700 -0.084 0.000 0.823 42 G N 2.262 111.055 108.800 -0.012 0.000 2.708 42 G HA2 -0.250 3.710 3.960 0.000 0.000 0.229 42 G HA3 -0.250 3.710 3.960 0.000 0.000 0.229 42 G C 0.457 175.450 174.900 0.154 0.000 1.236 42 G CA 0.201 45.330 45.100 0.047 0.000 0.749 42 G HN 0.731 nan 8.290 nan 0.000 0.515 43 H N 0.990 120.069 119.070 0.015 0.000 2.598 43 H HA 0.442 4.998 4.556 0.000 0.000 0.371 43 H C 1.439 176.783 175.328 0.028 0.000 1.468 43 H CA -0.468 55.594 56.048 0.024 0.000 1.454 43 H CB 0.459 30.239 29.762 0.032 0.000 1.579 43 H HN 0.572 nan 8.280 nan 0.000 0.611 44 G N -0.395 108.504 108.800 0.166 0.000 2.641 44 G HA2 0.405 4.365 3.960 0.000 0.000 0.239 44 G HA3 0.405 4.365 3.960 0.000 0.000 0.239 44 G C -0.653 174.327 174.900 0.134 0.000 1.402 44 G CA -0.808 44.355 45.100 0.105 0.000 1.046 44 G HN 0.375 nan 8.290 nan 0.000 0.565 45 L N 0.369 121.671 121.223 0.131 0.000 2.331 45 L HA 0.410 4.750 4.340 0.000 0.000 0.278 45 L C 0.108 177.122 176.870 0.241 0.000 1.106 45 L CA -0.178 54.783 54.840 0.201 0.000 0.824 45 L CB 1.253 43.446 42.059 0.223 0.000 1.142 45 L HN 0.597 nan 8.230 nan 0.000 0.443 46 E N 3.391 123.759 120.200 0.280 0.000 2.235 46 E HA 0.107 4.457 4.350 0.000 0.000 0.252 46 E C -1.246 175.581 176.600 0.378 0.000 0.886 46 E CA -0.822 55.756 56.400 0.298 0.000 0.767 46 E CB 0.904 30.747 29.700 0.239 0.000 1.205 46 E HN 0.503 nan 8.360 nan 0.000 0.421 47 W N 6.679 128.120 121.300 0.234 0.000 2.417 47 W HA 0.055 4.715 4.660 0.000 0.000 0.332 47 W C 0.060 176.736 176.519 0.261 0.000 1.413 47 W CA 0.308 57.805 57.345 0.254 0.000 1.299 47 W CB 0.401 29.997 29.460 0.227 0.000 1.304 47 W HN 0.669 nan 8.180 nan 0.000 0.565 48 I N 4.553 124.974 120.570 -0.250 0.000 2.729 48 I HA 0.381 4.551 4.170 0.000 0.000 0.256 48 I C 1.457 177.225 176.117 -0.582 0.000 1.115 48 I CA 0.645 61.829 61.300 -0.192 0.000 1.446 48 I CB -0.548 37.463 38.000 0.019 0.000 1.176 48 I HN 0.503 nan 8.210 nan 0.000 0.446 49 G N 0.902 109.072 108.800 -1.049 0.000 2.441 49 G HA2 0.462 4.422 3.960 0.000 0.000 0.294 49 G HA3 0.462 4.422 3.960 0.000 0.000 0.294 49 G C -1.926 172.662 174.900 -0.520 0.000 1.393 49 G CA -0.493 44.015 45.100 -0.988 0.000 0.796 49 G HN 0.205 nan 8.290 nan 0.000 0.494 50 E N -1.291 118.828 120.200 -0.135 0.000 2.408 50 E HA 0.779 5.129 4.350 0.000 0.000 0.275 50 E C -1.755 174.899 176.600 0.089 0.000 0.935 50 E CA -1.036 55.409 56.400 0.075 0.000 0.775 50 E CB 2.965 32.876 29.700 0.353 0.000 1.277 50 E HN 0.794 nan 8.360 nan 0.000 0.455 51 I N 1.603 122.220 120.570 0.078 0.000 2.775 51 I HA 0.423 4.593 4.170 0.000 0.000 0.295 51 I C -1.720 174.223 176.117 -0.290 0.000 1.287 51 I CA -1.057 60.218 61.300 -0.041 0.000 1.029 51 I CB 2.045 40.041 38.000 -0.007 0.000 1.282 51 I HN 0.782 nan 8.210 nan 0.000 0.426 52 I N 9.244 129.440 120.570 -0.624 0.000 2.337 52 I HA 0.426 4.596 4.170 0.000 0.000 0.285 52 I C -2.003 173.878 176.117 -0.393 0.000 1.041 52 I CA -2.327 58.413 61.300 -0.933 0.000 1.199 52 I CB 1.621 38.635 38.000 -1.644 0.000 1.370 52 I HN 0.472 nan 8.210 nan 0.000 0.470 53 P HA -0.175 nan 4.420 nan 0.000 0.215 53 P C 1.541 178.782 177.300 -0.099 0.000 1.157 53 P CA 1.305 64.328 63.100 -0.128 0.000 0.868 53 P CB 0.122 31.769 31.700 -0.089 0.000 0.788 54 S N -3.164 112.478 115.700 -0.097 0.000 2.584 54 S HA -0.155 4.315 4.470 0.000 0.000 0.240 54 S C 1.480 176.093 174.600 0.021 0.000 0.975 54 S CA 0.741 58.921 58.200 -0.033 0.000 0.949 54 S CB -1.029 62.165 63.200 -0.010 0.000 0.761 54 S HN 0.209 nan 8.310 nan 0.000 0.536 55 Y N -0.165 120.044 120.300 -0.152 0.000 2.844 55 Y HA 0.463 5.013 4.550 0.000 0.000 0.256 55 Y C 1.610 177.448 175.900 -0.103 0.000 1.134 55 Y CA 0.542 58.571 58.100 -0.119 0.000 1.209 55 Y CB 0.332 38.709 38.460 -0.139 0.000 1.418 55 Y HN 0.279 nan 8.280 nan 0.000 0.459 56 G N 1.268 110.006 108.800 -0.103 0.000 2.231 56 G HA2 -0.234 3.726 3.960 0.000 0.000 0.206 56 G HA3 -0.234 3.726 3.960 0.000 0.000 0.206 56 G C 0.326 175.216 174.900 -0.017 0.000 0.996 56 G CA -0.041 44.986 45.100 -0.122 0.000 0.645 56 G HN 0.411 nan 8.290 nan 0.000 0.498 57 R N 1.060 121.643 120.500 0.138 0.000 2.539 57 R HA 0.661 5.001 4.340 0.000 0.000 0.275 57 R C 0.100 176.426 176.300 0.044 0.000 1.077 57 R CA 0.658 56.849 56.100 0.151 0.000 1.097 57 R CB 0.624 31.093 30.300 0.282 0.000 1.018 57 R HN 0.847 nan 8.270 nan 0.000 0.483 58 A N 3.734 126.574 122.820 0.034 0.000 2.475 58 A HA 0.519 4.839 4.320 0.000 0.000 0.301 58 A C -1.607 175.846 177.584 -0.217 0.000 1.059 58 A CA -1.035 50.941 52.037 -0.102 0.000 0.710 58 A CB 1.679 20.549 19.000 -0.217 0.000 1.288 58 A HN 0.814 nan 8.150 nan 0.000 0.408 59 N N 0.365 118.904 118.700 -0.269 0.000 2.238 59 N HA 0.642 5.382 4.740 0.000 0.000 0.302 59 N C -1.717 173.577 175.510 -0.360 0.000 1.072 59 N CA -0.056 52.903 53.050 -0.152 0.000 0.792 59 N CB 1.615 40.217 38.487 0.192 0.000 1.425 59 N HN 0.578 nan 8.380 nan 0.000 0.478 60 Y N -0.697 119.715 120.300 0.188 0.000 2.598 60 Y HA 0.331 4.881 4.550 -0.000 0.000 0.340 60 Y C 0.782 176.834 175.900 0.253 0.000 1.038 60 Y CA -1.195 56.957 58.100 0.085 0.000 1.100 60 Y CB 0.862 39.338 38.460 0.027 0.000 1.281 60 Y HN 0.381 nan 8.280 nan 0.000 0.488 61 N N 2.387 121.314 118.700 0.378 0.000 2.423 61 N HA -0.066 4.674 4.740 0.000 0.000 0.275 61 N C 0.663 176.358 175.510 0.308 0.000 1.283 61 N CA 0.357 53.686 53.050 0.465 0.000 0.932 61 N CB 0.564 39.297 38.487 0.410 0.000 1.185 61 N HN 0.722 nan 8.380 nan 0.000 0.483 62 E N 3.187 123.553 120.200 0.277 0.000 2.160 62 E HA -0.245 4.105 4.350 0.000 0.000 0.195 62 E C 1.216 177.903 176.600 0.146 0.000 0.991 62 E CA 1.131 57.644 56.400 0.188 0.000 0.810 62 E CB 0.101 29.894 29.700 0.155 0.000 0.742 62 E HN 0.536 nan 8.360 nan 0.000 0.466 63 K N 1.844 122.336 120.400 0.154 0.000 1.985 63 K HA -0.078 4.242 4.320 0.000 0.000 0.210 63 K C 1.562 178.229 176.600 0.113 0.000 1.047 63 K CA 0.737 57.097 56.287 0.122 0.000 0.932 63 K CB -0.682 31.893 32.500 0.125 0.000 0.716 63 K HN 0.235 nan 8.250 nan 0.000 0.439 64 I N 0.107 120.757 120.570 0.133 0.000 3.194 64 I HA 0.059 4.229 4.170 0.000 0.000 0.283 64 I C -0.526 175.642 176.117 0.085 0.000 1.199 64 I CA -0.805 60.563 61.300 0.113 0.000 1.328 64 I CB 0.261 38.342 38.000 0.135 0.000 1.404 64 I HN 0.064 nan 8.210 nan 0.000 0.618 65 Q N 2.264 122.102 119.800 0.063 0.000 2.304 65 Q HA 0.212 4.552 4.340 0.000 0.000 0.260 65 Q C -0.414 175.590 176.000 0.006 0.000 0.965 65 Q CA -0.136 55.686 55.803 0.032 0.000 0.898 65 Q CB 0.617 29.370 28.738 0.025 0.000 1.196 65 Q HN 0.417 nan 8.270 nan 0.000 0.402 66 K N 3.274 123.654 120.400 -0.033 0.000 2.110 66 K HA -0.005 4.315 4.320 0.000 0.000 0.260 66 K C 0.045 176.562 176.600 -0.138 0.000 1.126 66 K CA -0.010 56.209 56.287 -0.114 0.000 1.005 66 K CB 0.238 32.623 32.500 -0.192 0.000 1.336 66 K HN 0.397 nan 8.250 nan 0.000 0.369 67 K N 1.288 121.621 120.400 -0.111 0.000 2.202 67 K HA 0.070 4.390 4.320 0.000 0.000 0.201 67 K C 0.899 177.395 176.600 -0.174 0.000 1.051 67 K CA 0.345 56.565 56.287 -0.112 0.000 0.977 67 K CB 0.063 32.524 32.500 -0.065 0.000 0.792 67 K HN 0.549 nan 8.250 nan 0.000 0.469 68 A N 1.057 123.755 122.820 -0.203 0.000 2.292 68 A HA 0.423 4.743 4.320 0.000 0.000 0.265 68 A C -0.288 177.117 177.584 -0.299 0.000 1.133 68 A CA 0.316 52.209 52.037 -0.240 0.000 0.807 68 A CB 0.367 19.259 19.000 -0.181 0.000 1.102 68 A HN 0.171 nan 8.150 nan 0.000 0.502 69 T N 0.618 115.063 114.554 -0.183 0.000 4.328 69 T HA 0.346 4.696 4.350 0.000 0.000 0.356 69 T C -0.861 173.854 174.700 0.025 0.000 0.889 69 T CA -0.410 61.640 62.100 -0.083 0.000 0.998 69 T CB 0.035 68.826 68.868 -0.128 0.000 1.122 69 T HN 0.543 nan 8.240 nan 0.000 0.467 70 L N 3.288 124.640 121.223 0.215 0.000 2.357 70 L HA 0.874 5.214 4.340 0.000 0.000 0.273 70 L C 0.878 177.800 176.870 0.087 0.000 1.080 70 L CA -0.739 54.146 54.840 0.076 0.000 0.803 70 L CB 1.390 43.488 42.059 0.064 0.000 1.174 70 L HN 0.809 nan 8.230 nan 0.000 0.443 71 T N -0.961 113.655 114.554 0.104 0.000 2.754 71 T HA 0.888 5.238 4.350 0.000 0.000 0.296 71 T C -1.017 173.810 174.700 0.210 0.000 1.205 71 T CA -0.724 61.443 62.100 0.111 0.000 1.009 71 T CB 2.238 71.142 68.868 0.059 0.000 1.368 71 T HN 0.912 nan 8.240 nan 0.000 0.509 72 A N 0.258 123.196 122.820 0.196 0.000 2.582 72 A HA 0.610 4.930 4.320 0.000 0.000 0.297 72 A C -1.865 175.833 177.584 0.190 0.000 1.059 72 A CA -0.699 51.484 52.037 0.244 0.000 0.705 72 A CB 1.520 20.579 19.000 0.099 0.000 1.279 72 A HN 0.780 nan 8.150 nan 0.000 0.404 73 D N 1.726 122.290 120.400 0.273 0.000 2.493 73 D HA 0.235 4.875 4.640 0.000 0.000 0.235 73 D C 1.000 177.354 176.300 0.091 0.000 1.117 73 D CA -0.285 53.815 54.000 0.167 0.000 0.930 73 D CB 1.472 42.413 40.800 0.235 0.000 1.010 73 D HN 0.530 nan 8.370 nan 0.000 0.514 74 K N 1.140 121.564 120.400 0.039 0.000 2.207 74 K HA -0.243 4.077 4.320 0.000 0.000 0.208 74 K C 1.786 178.393 176.600 0.011 0.000 1.046 74 K CA 1.976 58.269 56.287 0.011 0.000 0.929 74 K CB -0.092 32.403 32.500 -0.009 0.000 0.720 74 K HN 0.356 nan 8.250 nan 0.000 0.463 75 S N -1.001 114.711 115.700 0.019 0.000 2.335 75 S HA -0.107 4.363 4.470 0.000 0.000 0.217 75 S C 1.874 176.485 174.600 0.019 0.000 1.032 75 S CA 1.207 59.415 58.200 0.014 0.000 0.985 75 S CB -0.718 62.490 63.200 0.013 0.000 0.896 75 S HN 0.335 nan 8.310 nan 0.000 0.445 76 S N 0.986 116.710 115.700 0.041 0.000 2.607 76 S HA 0.226 4.696 4.470 0.000 0.000 0.224 76 S C 0.717 175.328 174.600 0.019 0.000 0.969 76 S CA 0.433 58.658 58.200 0.042 0.000 0.927 76 S CB -0.643 62.609 63.200 0.086 0.000 0.772 76 S HN 0.552 nan 8.310 nan 0.000 0.533 77 S N 0.925 116.629 115.700 0.008 0.000 3.641 77 S HA -0.132 4.338 4.470 0.000 0.000 0.346 77 S C 0.044 174.610 174.600 -0.056 0.000 1.074 77 S CA 0.990 59.175 58.200 -0.025 0.000 1.026 77 S CB -2.062 61.114 63.200 -0.040 0.000 0.908 77 S HN 0.785 nan 8.310 nan 0.000 0.479 78 T N 1.523 116.047 114.554 -0.050 0.000 2.823 78 T HA 0.720 5.070 4.350 0.000 0.000 0.279 78 T C 0.114 174.601 174.700 -0.355 0.000 0.998 78 T CA 0.057 62.015 62.100 -0.237 0.000 0.994 78 T CB 1.859 70.552 68.868 -0.292 0.000 0.960 78 T HN 0.506 nan 8.240 nan 0.000 0.448 79 A N 2.772 125.339 122.820 -0.421 0.000 2.312 79 A HA 0.884 5.204 4.320 0.000 0.000 0.326 79 A C -1.099 176.255 177.584 -0.384 0.000 1.172 79 A CA -0.604 51.328 52.037 -0.175 0.000 0.821 79 A CB 0.384 19.417 19.000 0.056 0.000 1.166 79 A HN 0.713 nan 8.150 nan 0.000 0.493 80 F N 0.297 120.351 119.950 0.174 0.000 2.576 80 F HA 0.698 5.225 4.527 -0.000 0.000 0.313 80 F C -0.019 175.608 175.800 -0.288 0.000 1.078 80 F CA -0.528 57.466 58.000 -0.010 0.000 0.921 80 F CB 2.459 41.431 39.000 -0.046 0.000 1.232 80 F HN 0.546 nan 8.300 nan 0.000 0.459 81 M N 2.549 121.909 119.600 -0.400 0.000 2.263 81 M HA 0.426 4.906 4.480 0.000 0.000 0.295 81 M C -1.595 174.465 176.300 -0.399 0.000 1.028 81 M CA -0.755 54.133 55.300 -0.687 0.000 0.921 81 M CB 1.736 33.432 32.600 -1.508 0.000 1.601 81 M HN 0.599 nan 8.290 nan 0.000 0.440 82 Q N 5.463 125.091 119.800 -0.287 0.000 2.509 82 Q HA 0.480 4.820 4.340 0.000 0.000 0.236 82 Q C -1.971 173.896 176.000 -0.223 0.000 1.073 82 Q CA -0.065 55.611 55.803 -0.211 0.000 0.867 82 Q CB 0.399 29.049 28.738 -0.145 0.000 1.181 82 Q HN 0.798 nan 8.270 nan 0.000 0.526 83 L N 2.575 123.652 121.223 -0.243 0.000 2.260 83 L HA 0.544 4.884 4.340 0.000 0.000 0.289 83 L C 0.116 176.902 176.870 -0.140 0.000 1.057 83 L CA -0.659 54.052 54.840 -0.214 0.000 0.811 83 L CB 0.919 42.816 42.059 -0.271 0.000 1.184 83 L HN 0.603 nan 8.230 nan 0.000 0.429 84 S N 0.657 116.289 115.700 -0.112 0.000 2.568 84 S HA 0.557 5.027 4.470 0.000 0.000 0.302 84 S C 0.032 174.599 174.600 -0.056 0.000 1.082 84 S CA -0.719 57.434 58.200 -0.079 0.000 1.009 84 S CB 1.837 64.989 63.200 -0.079 0.000 1.069 84 S HN 0.570 nan 8.310 nan 0.000 0.500 85 S N 1.070 116.747 115.700 -0.038 0.000 3.477 85 S HA -0.104 4.366 4.470 0.000 0.000 0.426 85 S C 0.041 174.634 174.600 -0.012 0.000 0.874 85 S CA 0.308 58.495 58.200 -0.022 0.000 1.341 85 S CB -1.983 61.203 63.200 -0.023 0.000 0.917 85 S HN 0.657 nan 8.310 nan 0.000 0.607 86 L N 1.057 122.278 121.223 -0.003 0.000 2.472 86 L HA 0.797 5.137 4.340 0.000 0.000 0.256 86 L C 1.078 177.963 176.870 0.026 0.000 1.111 86 L CA -0.493 54.356 54.840 0.015 0.000 0.800 86 L CB 1.065 43.138 42.059 0.023 0.000 1.286 86 L HN 0.633 nan 8.230 nan 0.000 0.479 87 T N -4.841 109.737 114.554 0.040 0.000 2.731 87 T HA 0.132 4.482 4.350 0.000 0.000 0.300 87 T C 0.684 175.415 174.700 0.052 0.000 1.283 87 T CA -0.037 62.088 62.100 0.041 0.000 1.005 87 T CB 1.100 69.990 68.868 0.036 0.000 1.420 87 T HN 0.601 nan 8.240 nan 0.000 0.503 88 S N 0.049 115.779 115.700 0.050 0.000 2.402 88 S HA -0.190 4.280 4.470 0.000 0.000 0.233 88 S C 1.529 176.157 174.600 0.047 0.000 1.030 88 S CA 1.843 60.075 58.200 0.053 0.000 1.003 88 S CB -0.871 62.358 63.200 0.048 0.000 0.813 88 S HN 0.698 nan 8.310 nan 0.000 0.477 89 E N 2.047 122.275 120.200 0.047 0.000 2.033 89 E HA -0.116 4.234 4.350 0.000 0.000 0.199 89 E C 1.813 178.449 176.600 0.061 0.000 1.011 89 E CA 1.671 58.100 56.400 0.048 0.000 0.815 89 E CB -0.661 29.071 29.700 0.055 0.000 0.755 89 E HN 0.622 nan 8.360 nan 0.000 0.451 90 D N 0.392 120.843 120.400 0.084 0.000 2.265 90 D HA -0.062 4.578 4.640 0.000 0.000 0.208 90 D C 0.058 176.442 176.300 0.140 0.000 0.977 90 D CA 0.506 54.591 54.000 0.141 0.000 0.871 90 D CB -0.232 40.650 40.800 0.136 0.000 0.925 90 D HN -0.029 nan 8.370 nan 0.000 0.485 91 S N 0.468 116.214 115.700 0.076 0.000 2.506 91 S HA 0.376 4.846 4.470 0.000 0.000 0.291 91 S C 0.324 174.898 174.600 -0.044 0.000 1.230 91 S CA -0.143 58.083 58.200 0.042 0.000 1.107 91 S CB 0.616 63.842 63.200 0.043 0.000 0.942 91 S HN 0.376 nan 8.310 nan 0.000 0.502 92 A N 3.470 126.214 122.820 -0.127 0.000 2.456 92 A HA 0.595 4.915 4.320 0.000 0.000 0.294 92 A C -1.195 176.154 177.584 -0.392 0.000 1.057 92 A CA -0.761 51.114 52.037 -0.270 0.000 0.623 92 A CB 0.514 19.306 19.000 -0.345 0.000 1.338 92 A HN 0.476 nan 8.150 nan 0.000 0.464 93 V N 0.558 120.244 119.914 -0.380 0.000 2.546 93 V HA 0.459 4.579 4.120 0.000 0.000 0.284 93 V C -1.200 174.592 176.094 -0.503 0.000 1.050 93 V CA 0.111 62.181 62.300 -0.383 0.000 0.981 93 V CB 0.693 32.298 31.823 -0.363 0.000 0.990 93 V HN 0.632 nan 8.190 nan 0.000 0.474 94 Y N 4.209 124.417 120.300 -0.154 0.000 2.376 94 Y HA 0.551 5.101 4.550 -0.000 0.000 0.326 94 Y C -0.214 175.690 175.900 0.007 0.000 0.970 94 Y CA -0.757 57.360 58.100 0.028 0.000 1.248 94 Y CB 0.898 39.437 38.460 0.132 0.000 1.117 94 Y HN 0.529 nan 8.280 nan 0.000 0.476 95 Y N 1.759 122.260 120.300 0.334 0.000 2.374 95 Y HA 0.550 5.100 4.550 0.000 0.000 0.322 95 Y C 0.610 176.522 175.900 0.020 0.000 1.275 95 Y CA -0.960 57.282 58.100 0.237 0.000 1.307 95 Y CB 1.058 39.760 38.460 0.403 0.000 1.282 95 Y HN 0.630 nan 8.280 nan 0.000 0.509 96 c N 0.151 118.695 118.600 -0.093 0.000 2.712 96 c HA 1.016 5.586 4.570 0.000 0.000 0.308 96 c C -0.398 173.399 174.090 -0.489 0.000 1.201 96 c CA -0.858 55.043 56.329 -0.713 0.000 1.554 96 c CB 0.521 42.253 42.510 -1.296 0.000 2.117 96 c HN 1.055 nan 8.230 nan 0.000 0.480 97 A N 2.554 124.968 122.820 -0.678 0.000 2.532 97 A HA 0.945 5.265 4.320 0.000 0.000 0.290 97 A C -0.949 176.388 177.584 -0.411 0.000 1.143 97 A CA -0.788 50.854 52.037 -0.659 0.000 0.728 97 A CB 1.484 19.678 19.000 -1.342 0.000 1.317 97 A HN 1.090 nan 8.150 nan 0.000 0.414 98 R N 0.940 121.305 120.500 -0.225 0.000 2.387 98 R HA 0.457 4.797 4.340 0.000 0.000 0.314 98 R C -1.193 175.176 176.300 0.115 0.000 0.958 98 R CA -0.234 55.844 56.100 -0.037 0.000 0.846 98 R CB 1.167 31.471 30.300 0.007 0.000 1.147 98 R HN 0.792 nan 8.270 nan 0.000 0.447 99 E N 4.234 124.578 120.200 0.241 0.000 2.165 99 E HA 0.190 4.540 4.350 0.000 0.000 0.266 99 E C -0.256 176.489 176.600 0.240 0.000 0.889 99 E CA -0.680 55.908 56.400 0.313 0.000 0.756 99 E CB 1.056 31.096 29.700 0.566 0.000 1.131 99 E HN 0.511 nan 8.360 nan 0.000 0.411 100 R N 2.280 122.848 120.500 0.115 0.000 2.391 100 R HA 0.069 4.409 4.340 0.000 0.000 0.225 100 R C 0.981 177.309 176.300 0.046 0.000 1.079 100 R CA 0.653 56.816 56.100 0.104 0.000 1.147 100 R CB -0.737 29.593 30.300 0.049 0.000 1.103 100 R HN 0.852 nan 8.270 nan 0.000 0.499 101 G N 2.060 110.901 108.800 0.068 0.000 2.166 101 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 101 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 101 G C -0.080 174.718 174.900 -0.170 0.000 0.986 101 G CA 0.708 45.785 45.100 -0.039 0.000 0.683 101 G HN 0.512 nan 8.290 nan 0.000 0.527 102 D N -1.748 118.491 120.400 -0.269 0.000 2.623 102 D HA 0.451 5.091 4.640 0.000 0.000 0.252 102 D C 1.608 177.647 176.300 -0.436 0.000 1.294 102 D CA 0.261 54.059 54.000 -0.335 0.000 0.824 102 D CB -0.253 40.346 40.800 -0.335 0.000 1.070 102 D HN 1.362 nan 8.370 nan 0.000 0.487 103 G N 0.135 108.703 108.800 -0.386 0.000 2.284 103 G HA2 -0.309 3.651 3.960 0.000 0.000 0.247 103 G HA3 -0.309 3.651 3.960 0.000 0.000 0.247 103 G C 0.096 174.743 174.900 -0.421 0.000 1.012 103 G CA 0.493 45.372 45.100 -0.369 0.000 0.618 103 G HN 0.536 nan 8.290 nan 0.000 0.521 104 Y N -0.453 119.712 120.300 -0.225 0.000 2.534 104 Y HA 0.777 5.327 4.550 0.000 0.000 0.329 104 Y C -0.048 175.780 175.900 -0.121 0.000 1.154 104 Y CA -3.587 54.339 58.100 -0.290 0.000 1.192 104 Y CB 0.693 39.076 38.460 -0.129 0.000 1.275 104 Y HN 0.052 nan 8.280 nan 0.000 0.491 105 F N 1.582 121.652 119.950 0.199 0.000 2.334 105 F HA 0.529 5.056 4.527 0.000 0.000 0.365 105 F C 1.091 176.985 175.800 0.156 0.000 1.124 105 F CA -0.712 57.284 58.000 -0.007 0.000 1.166 105 F CB 1.217 39.996 39.000 -0.369 0.000 1.355 105 F HN 0.887 nan 8.300 nan 0.000 0.532 106 A N 2.890 125.969 122.820 0.433 0.000 1.898 106 A HA 0.013 4.333 4.320 0.000 0.000 0.216 106 A C 0.609 178.334 177.584 0.236 0.000 1.181 106 A CA 1.033 53.257 52.037 0.312 0.000 0.620 106 A CB 0.084 19.294 19.000 0.350 0.000 0.819 106 A HN 0.442 nan 8.150 nan 0.000 0.442 107 V N -1.124 118.891 119.914 0.168 0.000 2.733 107 V HA 0.548 4.668 4.120 0.000 0.000 0.306 107 V C -1.852 174.292 176.094 0.084 0.000 1.084 107 V CA -1.019 61.386 62.300 0.176 0.000 0.905 107 V CB 1.544 33.440 31.823 0.121 0.000 1.010 107 V HN 0.506 nan 8.190 nan 0.000 0.424 108 W N 3.211 124.516 121.300 0.009 0.000 2.578 108 W HA 0.801 5.461 4.660 -0.000 0.000 0.364 108 W C 0.717 177.237 176.519 0.001 0.000 1.144 108 W CA -0.167 57.164 57.345 -0.023 0.000 1.242 108 W CB 1.286 30.712 29.460 -0.056 0.000 1.382 108 W HN 0.771 nan 8.180 nan 0.000 0.625 109 G N -0.213 108.763 108.800 0.293 0.000 2.502 109 G HA2 0.477 4.437 3.960 0.000 0.000 0.305 109 G HA3 0.477 4.437 3.960 0.000 0.000 0.305 109 G C 0.536 175.610 174.900 0.290 0.000 1.190 109 G CA -0.198 45.017 45.100 0.191 0.000 0.933 109 G HN 0.698 nan 8.290 nan 0.000 0.503 110 A N -0.539 122.381 122.820 0.167 0.000 2.019 110 A HA 0.441 4.761 4.320 0.000 0.000 0.219 110 A C 1.649 179.299 177.584 0.111 0.000 1.164 110 A CA 1.666 53.790 52.037 0.145 0.000 0.644 110 A CB -0.955 18.081 19.000 0.060 0.000 0.805 110 A HN 2.616 nan 8.150 nan 0.000 0.449 111 G N -1.344 107.481 108.800 0.042 0.000 3.295 111 G HA2 -0.043 3.917 3.960 0.000 0.000 0.686 111 G HA3 -0.043 3.917 3.960 0.000 0.000 0.686 111 G C -0.250 174.551 174.900 -0.165 0.000 0.958 111 G CA -0.193 44.783 45.100 -0.207 0.000 0.787 111 G HN 0.592 nan 8.290 nan 0.000 0.523 112 T N 2.845 117.363 114.554 -0.060 0.000 2.851 112 T HA 0.529 4.879 4.350 0.000 0.000 0.298 112 T C 0.933 175.609 174.700 -0.041 0.000 0.977 112 T CA 0.576 62.667 62.100 -0.014 0.000 1.126 112 T CB 0.763 69.674 68.868 0.072 0.000 0.916 112 T HN 0.722 nan 8.240 nan 0.000 0.529 113 T N 3.872 118.386 114.554 -0.065 0.000 2.728 113 T HA 0.393 4.743 4.350 0.000 0.000 0.296 113 T C 0.068 174.753 174.700 -0.025 0.000 0.940 113 T CA -0.529 61.523 62.100 -0.079 0.000 1.013 113 T CB 0.453 69.255 68.868 -0.109 0.000 0.912 113 T HN 0.295 nan 8.240 nan 0.000 0.484 114 V N 4.434 124.363 119.914 0.025 0.000 2.398 114 V HA 0.488 4.608 4.120 0.000 0.000 0.286 114 V C 0.315 176.429 176.094 0.033 0.000 1.026 114 V CA -0.647 61.696 62.300 0.073 0.000 0.868 114 V CB 1.677 33.642 31.823 0.237 0.000 0.982 114 V HN 0.931 nan 8.190 nan 0.000 0.443 115 T N 4.151 118.709 114.554 0.006 0.000 2.809 115 T HA 0.450 4.800 4.350 0.000 0.000 0.284 115 T C -0.421 174.302 174.700 0.038 0.000 0.992 115 T CA -0.385 61.718 62.100 0.004 0.000 0.957 115 T CB 1.633 70.449 68.868 -0.087 0.000 0.942 115 T HN 0.293 nan 8.240 nan 0.000 0.439 116 V N 3.466 123.424 119.914 0.073 0.000 2.277 116 V HA 0.605 4.725 4.120 0.000 0.000 0.269 116 V C 0.174 176.338 176.094 0.115 0.000 1.036 116 V CA -0.176 62.173 62.300 0.082 0.000 0.821 116 V CB 0.710 32.576 31.823 0.070 0.000 1.052 116 V HN 0.925 nan 8.190 nan 0.000 0.462 117 S N 2.882 118.674 115.700 0.153 0.000 2.661 117 S HA 0.524 4.994 4.470 0.000 0.000 0.285 117 S C 0.907 175.593 174.600 0.143 0.000 1.138 117 S CA -0.219 58.098 58.200 0.195 0.000 0.855 117 S CB 2.450 65.908 63.200 0.431 0.000 1.136 117 S HN 0.485 nan 8.310 nan 0.000 0.484 118 S N 0.903 116.657 115.700 0.091 0.000 2.503 118 S HA 0.363 4.833 4.470 0.000 0.000 0.215 118 S C 1.136 175.762 174.600 0.044 0.000 1.003 118 S CA 0.268 58.499 58.200 0.052 0.000 0.910 118 S CB -0.212 62.997 63.200 0.016 0.000 0.790 118 S HN 0.866 nan 8.310 nan 0.000 0.514 119 A N 2.349 125.184 122.820 0.025 0.000 2.141 119 A HA 0.362 4.682 4.320 0.000 0.000 0.311 119 A C 0.350 177.994 177.584 0.101 0.000 1.377 119 A CA 0.340 52.346 52.037 -0.051 0.000 0.923 119 A CB -0.067 18.670 19.000 -0.438 0.000 1.158 119 A HN 0.395 nan 8.150 nan 0.000 0.520 120 K N -2.374 118.099 120.400 0.122 0.000 2.508 120 K HA 0.585 4.905 4.320 0.000 0.000 0.260 120 K C -0.668 176.104 176.600 0.286 0.000 0.949 120 K CA -0.425 55.969 56.287 0.178 0.000 0.834 120 K CB 0.013 32.561 32.500 0.079 0.000 1.365 120 K HN 0.378 nan 8.250 nan 0.000 0.437 121 T N 1.559 116.247 114.554 0.223 0.000 2.937 121 T HA 0.298 4.648 4.350 0.000 0.000 0.316 121 T C -0.393 174.405 174.700 0.163 0.000 1.079 121 T CA 0.111 62.340 62.100 0.215 0.000 1.131 121 T CB 0.039 68.990 68.868 0.139 0.000 1.000 121 T HN 0.560 nan 8.240 nan 0.000 0.549 122 T N 4.807 119.452 114.554 0.151 0.000 3.355 122 T HA 0.335 4.685 4.350 0.000 0.000 0.324 122 T C -2.700 171.953 174.700 -0.078 0.000 0.932 122 T CA -0.961 61.178 62.100 0.064 0.000 1.032 122 T CB 1.644 70.578 68.868 0.108 0.000 1.027 122 T HN 0.367 nan 8.240 nan 0.000 0.456 123 P HA 0.223 nan 4.420 nan 0.000 0.269 123 P C -2.514 174.676 177.300 -0.184 0.000 1.215 123 P CA -1.061 61.847 63.100 -0.320 0.000 0.780 123 P CB 0.143 31.741 31.700 -0.170 0.000 0.898 124 P HA 0.159 nan 4.420 nan 0.000 0.289 124 P C -0.679 176.577 177.300 -0.074 0.000 1.299 124 P CA -0.289 62.800 63.100 -0.018 0.000 0.766 124 P CB 0.620 32.301 31.700 -0.032 0.000 1.226 125 S N -0.830 114.800 115.700 -0.117 0.000 2.672 125 S HA 0.368 4.838 4.470 0.000 0.000 0.291 125 S C -0.585 173.698 174.600 -0.528 0.000 1.145 125 S CA -0.573 57.439 58.200 -0.314 0.000 1.013 125 S CB 1.017 63.999 63.200 -0.362 0.000 1.017 125 S HN 0.191 nan 8.310 nan 0.000 0.487 126 V N 4.168 123.833 119.914 -0.415 0.000 2.347 126 V HA 0.482 4.602 4.120 0.000 0.000 0.280 126 V C -1.385 174.599 176.094 -0.182 0.000 1.021 126 V CA -0.659 61.466 62.300 -0.293 0.000 0.847 126 V CB 0.083 31.833 31.823 -0.122 0.000 0.990 126 V HN 0.773 nan 8.190 nan 0.000 0.444 127 Y N 4.947 125.283 120.300 0.061 0.000 2.328 127 Y HA 0.567 5.117 4.550 0.000 0.000 0.336 127 Y C -2.167 173.780 175.900 0.080 0.000 0.960 127 Y CA -3.592 54.545 58.100 0.063 0.000 1.134 127 Y CB 1.242 39.736 38.460 0.058 0.000 1.166 127 Y HN 0.468 nan 8.280 nan 0.000 0.464 128 P HA 0.104 nan 4.420 nan 0.000 0.270 128 P C -0.608 176.796 177.300 0.174 0.000 1.221 128 P CA 0.125 63.343 63.100 0.196 0.000 0.788 128 P CB 0.657 32.466 31.700 0.181 0.000 0.904 129 L N 0.211 121.522 121.223 0.146 0.000 2.470 129 L HA 0.482 4.822 4.340 0.000 0.000 0.256 129 L C -0.058 176.841 176.870 0.049 0.000 1.357 129 L CA -0.526 54.373 54.840 0.099 0.000 0.902 129 L CB 0.813 42.929 42.059 0.094 0.000 1.121 129 L HN 0.337 nan 8.230 nan 0.000 0.507 130 A N 1.608 124.479 122.820 0.084 0.000 2.279 130 A HA 0.842 5.162 4.320 0.000 0.000 0.303 130 A C -1.930 175.700 177.584 0.076 0.000 1.108 130 A CA -1.011 51.083 52.037 0.095 0.000 0.830 130 A CB 0.526 19.681 19.000 0.259 0.000 1.106 130 A HN 0.354 nan 8.150 nan 0.000 0.493 131 P HA 0.352 nan 4.420 nan 0.000 0.211 131 P C 0.387 177.731 177.300 0.073 0.000 1.158 131 P CA 0.960 64.096 63.100 0.060 0.000 0.704 131 P CB 0.051 31.791 31.700 0.067 0.000 0.618 132 G N -2.385 106.462 108.800 0.077 0.000 2.476 132 G HA2 0.222 4.182 3.960 0.000 0.000 0.309 132 G HA3 0.222 4.182 3.960 0.000 0.000 0.309 132 G C 0.337 175.270 174.900 0.056 0.000 1.575 132 G CA 0.149 45.286 45.100 0.062 0.000 0.913 132 G HN 0.153 nan 8.290 nan 0.000 0.623 133 S N 0.223 115.953 115.700 0.050 0.000 2.443 133 S HA -0.177 4.293 4.470 0.000 0.000 0.246 133 S C 1.719 176.339 174.600 0.033 0.000 1.058 133 S CA 2.291 60.515 58.200 0.039 0.000 1.028 133 S CB -0.241 62.975 63.200 0.027 0.000 0.821 133 S HN 1.846 nan 8.310 nan 0.000 0.484 134 A N 0.464 123.302 122.820 0.030 0.000 2.650 134 A HA 0.695 5.015 4.320 0.000 0.000 0.320 134 A C 0.007 177.606 177.584 0.026 0.000 1.466 134 A CA 0.276 52.327 52.037 0.024 0.000 1.099 134 A CB -0.366 18.645 19.000 0.019 0.000 1.136 134 A HN 1.025 nan 8.150 nan 0.000 0.532 135 A N 2.745 125.581 122.820 0.027 0.000 2.104 135 A HA 0.443 4.763 4.320 0.000 0.000 0.294 135 A C -0.836 176.765 177.584 0.028 0.000 0.988 135 A CA -0.721 51.332 52.037 0.026 0.000 0.992 135 A CB -0.183 18.836 19.000 0.031 0.000 1.198 135 A HN 0.608 nan 8.150 nan 0.000 0.345 136 Q N 1.620 121.433 119.800 0.021 0.000 2.337 136 Q HA 0.320 4.660 4.340 0.000 0.000 0.255 136 Q C 0.733 176.746 176.000 0.022 0.000 1.205 136 Q CA 0.855 56.670 55.803 0.021 0.000 0.902 136 Q CB 0.461 29.208 28.738 0.015 0.000 1.433 136 Q HN 0.710 nan 8.270 nan 0.000 0.471 137 T N 2.348 116.921 114.554 0.031 0.000 2.901 137 T HA 0.236 4.586 4.350 0.000 0.000 0.301 137 T C 0.213 174.928 174.700 0.024 0.000 1.012 137 T CA -0.451 61.668 62.100 0.032 0.000 1.135 137 T CB 0.451 69.353 68.868 0.057 0.000 0.936 137 T HN 0.564 nan 8.240 nan 0.000 0.539 138 N N 1.632 120.341 118.700 0.015 0.000 2.669 138 N HA 0.273 5.013 4.740 0.000 0.000 0.306 138 N C 1.690 177.207 175.510 0.012 0.000 1.352 138 N CA -0.064 52.993 53.050 0.011 0.000 0.886 138 N CB 0.079 38.569 38.487 0.004 0.000 1.107 138 N HN 0.676 nan 8.380 nan 0.000 0.534 139 S N -0.912 114.792 115.700 0.006 0.000 2.442 139 S HA 0.004 4.474 4.470 0.000 0.000 0.236 139 S C 0.673 175.274 174.600 0.001 0.000 1.007 139 S CA 0.953 59.156 58.200 0.005 0.000 0.965 139 S CB -0.208 62.993 63.200 0.001 0.000 0.773 139 S HN 0.268 nan 8.310 nan 0.000 0.504 140 M N 0.490 120.086 119.600 -0.008 0.000 2.768 140 M HA 0.723 5.203 4.480 0.000 0.000 0.274 140 M C -0.469 175.814 176.300 -0.028 0.000 1.076 140 M CA -1.172 54.112 55.300 -0.026 0.000 0.928 140 M CB 1.105 33.679 32.600 -0.044 0.000 1.596 140 M HN 0.075 nan 8.290 nan 0.000 0.546 141 V N 0.052 119.923 119.914 -0.071 0.000 2.903 141 V HA 0.440 4.560 4.120 0.000 0.000 0.289 141 V C -1.628 174.349 176.094 -0.196 0.000 1.355 141 V CA -0.248 61.993 62.300 -0.099 0.000 0.953 141 V CB 2.237 34.024 31.823 -0.060 0.000 1.102 141 V HN 0.893 nan 8.190 nan 0.000 0.435 142 T N 8.242 122.679 114.554 -0.194 0.000 2.788 142 T HA 0.691 5.041 4.350 0.000 0.000 0.296 142 T C -0.289 174.234 174.700 -0.295 0.000 1.009 142 T CA -0.148 61.809 62.100 -0.237 0.000 0.949 142 T CB 0.703 69.483 68.868 -0.148 0.000 0.946 142 T HN 0.557 nan 8.240 nan 0.000 0.453 143 L N 1.890 122.861 121.223 -0.419 0.000 2.260 143 L HA 1.013 5.353 4.340 0.000 0.000 0.265 143 L C 0.708 177.377 176.870 -0.334 0.000 1.015 143 L CA -1.008 53.577 54.840 -0.425 0.000 0.826 143 L CB 1.908 43.562 42.059 -0.675 0.000 1.373 143 L HN 0.808 nan 8.230 nan 0.000 0.450 144 G N -0.902 107.811 108.800 -0.145 0.000 2.328 144 G HA2 0.446 4.406 3.960 0.000 0.000 0.295 144 G HA3 0.446 4.406 3.960 0.000 0.000 0.295 144 G C -1.949 173.147 174.900 0.326 0.000 1.413 144 G CA -0.233 44.922 45.100 0.092 0.000 0.817 144 G HN 0.960 nan 8.290 nan 0.000 0.546 145 c N -0.494 118.374 118.600 0.447 0.000 2.797 145 c HA 0.863 5.433 4.570 0.000 0.000 0.306 145 c C -0.605 173.600 174.090 0.192 0.000 1.207 145 c CA -1.138 55.354 56.329 0.271 0.000 1.507 145 c CB 0.748 43.378 42.510 0.200 0.000 2.028 145 c HN 1.427 nan 8.230 nan 0.000 0.475 146 L N 4.285 125.594 121.223 0.143 0.000 2.257 146 L HA 0.742 5.082 4.340 0.000 0.000 0.290 146 L C -0.463 176.424 176.870 0.029 0.000 1.044 146 L CA -0.074 54.833 54.840 0.112 0.000 0.810 146 L CB 1.124 43.265 42.059 0.136 0.000 1.193 146 L HN 0.710 nan 8.230 nan 0.000 0.425 147 V N 6.324 126.284 119.914 0.076 0.000 2.347 147 V HA 0.605 4.725 4.120 0.000 0.000 0.280 147 V C -0.035 176.180 176.094 0.202 0.000 1.021 147 V CA -0.543 61.806 62.300 0.082 0.000 0.847 147 V CB 0.747 32.634 31.823 0.106 0.000 0.990 147 V HN 0.918 nan 8.190 nan 0.000 0.444 148 K N 2.325 122.798 120.400 0.121 0.000 2.522 148 K HA 0.798 5.118 4.320 0.000 0.000 0.275 148 K C 0.384 177.044 176.600 0.101 0.000 1.006 148 K CA -0.506 55.853 56.287 0.121 0.000 0.890 148 K CB 1.905 34.437 32.500 0.053 0.000 1.475 148 K HN 0.985 nan 8.250 nan 0.000 0.441 149 G N 0.516 109.332 108.800 0.027 0.000 2.198 149 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 149 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 149 G C -0.679 174.276 174.900 0.092 0.000 1.042 149 G CA 1.004 46.117 45.100 0.023 0.000 0.791 149 G HN 0.780 nan 8.290 nan 0.000 0.502 150 Y N -2.166 118.183 120.300 0.081 0.000 2.562 150 Y HA 0.888 5.438 4.550 0.000 0.000 0.343 150 Y C -0.678 175.399 175.900 0.296 0.000 1.025 150 Y CA -3.402 54.772 58.100 0.123 0.000 1.082 150 Y CB 1.580 40.110 38.460 0.116 0.000 1.264 150 Y HN 0.549 nan 8.280 nan 0.000 0.478 151 F N 3.433 123.623 119.950 0.398 0.000 2.669 151 F HA 0.638 5.165 4.527 -0.000 0.000 0.315 151 F C -3.235 172.783 175.800 0.364 0.000 1.109 151 F CA -1.854 56.318 58.000 0.287 0.000 1.028 151 F CB 2.331 41.322 39.000 -0.015 0.000 1.287 151 F HN 0.501 nan 8.300 nan 0.000 0.452 152 P HA 0.298 nan 4.420 nan 0.000 0.288 152 P C -0.991 176.332 177.300 0.038 0.000 1.297 152 P CA -0.386 62.330 63.100 -0.640 0.000 0.864 152 P CB 1.728 32.781 31.700 -1.078 0.000 1.237 153 E N 0.500 120.812 120.200 0.187 0.000 2.442 153 E HA 0.108 4.458 4.350 0.000 0.000 0.260 153 E C -1.788 174.729 176.600 -0.139 0.000 1.148 153 E CA -0.515 55.921 56.400 0.059 0.000 0.976 153 E CB -0.238 29.406 29.700 -0.093 0.000 0.967 153 E HN 0.445 nan 8.360 nan 0.000 0.454 154 P HA 0.352 nan 4.420 nan 0.000 0.310 154 P C -1.130 175.987 177.300 -0.305 0.000 1.292 154 P CA -0.588 62.408 63.100 -0.172 0.000 0.861 154 P CB 1.492 33.109 31.700 -0.138 0.000 1.337 155 V N -4.277 115.488 119.914 -0.247 0.000 2.686 155 V HA 0.633 4.753 4.120 0.000 0.000 0.306 155 V C -0.645 175.351 176.094 -0.165 0.000 1.065 155 V CA -0.438 61.694 62.300 -0.281 0.000 0.894 155 V CB 1.321 32.875 31.823 -0.448 0.000 1.004 155 V HN 0.420 nan 8.190 nan 0.000 0.424 156 T N 4.276 118.744 114.554 -0.143 0.000 2.770 156 T HA 0.574 4.924 4.350 0.000 0.000 0.297 156 T C -0.246 174.381 174.700 -0.122 0.000 0.997 156 T CA -0.238 61.798 62.100 -0.107 0.000 0.949 156 T CB 1.164 69.978 68.868 -0.090 0.000 0.941 156 T HN 0.698 nan 8.240 nan 0.000 0.457 157 V N 5.240 125.085 119.914 -0.116 0.000 2.370 157 V HA 0.582 4.702 4.120 0.000 0.000 0.279 157 V C 0.706 176.672 176.094 -0.213 0.000 1.029 157 V CA -0.630 61.559 62.300 -0.185 0.000 0.870 157 V CB 1.272 33.008 31.823 -0.145 0.000 0.984 157 V HN 1.066 nan 8.190 nan 0.000 0.451 158 T N 0.678 115.032 114.554 -0.333 0.000 2.926 158 T HA 0.706 5.056 4.350 0.000 0.000 0.289 158 T C -1.270 173.091 174.700 -0.566 0.000 1.054 158 T CA -0.792 61.142 62.100 -0.275 0.000 1.015 158 T CB 1.783 70.572 68.868 -0.132 0.000 1.167 158 T HN 0.447 nan 8.240 nan 0.000 0.526 159 W N 1.137 122.429 121.300 -0.013 0.000 2.499 159 W HA 0.540 5.200 4.660 -0.000 0.000 0.320 159 W C -0.110 176.407 176.519 -0.003 0.000 1.010 159 W CA -0.516 56.822 57.345 -0.011 0.000 1.267 159 W CB 0.760 30.205 29.460 -0.025 0.000 1.316 159 W HN 0.797 nan 8.180 nan 0.000 0.431 160 N N 2.284 121.085 118.700 0.169 0.000 2.756 160 N HA -0.217 4.523 4.740 0.000 0.000 0.248 160 N C -0.003 175.543 175.510 0.060 0.000 1.062 160 N CA 1.558 54.678 53.050 0.117 0.000 0.696 160 N CB -1.666 36.907 38.487 0.143 0.000 0.946 160 N HN 0.536 nan 8.380 nan 0.000 0.548 161 S N -2.288 113.420 115.700 0.013 0.000 3.682 161 S HA -0.147 4.323 4.470 0.000 0.000 0.354 161 S C 1.458 176.066 174.600 0.013 0.000 1.034 161 S CA 1.782 59.980 58.200 -0.004 0.000 1.084 161 S CB -1.590 61.612 63.200 0.003 0.000 0.903 161 S HN 1.579 nan 8.310 nan 0.000 0.470 162 G N 0.157 108.973 108.800 0.027 0.000 2.328 162 G HA2 -0.422 3.538 3.960 0.000 0.000 0.256 162 G HA3 -0.422 3.538 3.960 0.000 0.000 0.256 162 G C 1.214 176.149 174.900 0.058 0.000 1.014 162 G CA 1.256 46.382 45.100 0.043 0.000 0.620 162 G HN 1.812 nan 8.290 nan 0.000 0.530 163 S N -0.772 114.961 115.700 0.056 0.000 2.407 163 S HA 0.107 4.577 4.470 0.000 0.000 0.235 163 S C 1.041 175.678 174.600 0.062 0.000 1.036 163 S CA 1.721 59.952 58.200 0.052 0.000 1.013 163 S CB 0.012 63.243 63.200 0.051 0.000 0.820 163 S HN 1.662 nan 8.310 nan 0.000 0.476 164 L N 0.100 121.378 121.223 0.093 0.000 2.325 164 L HA 0.765 5.105 4.340 0.000 0.000 0.281 164 L C 0.377 177.316 176.870 0.115 0.000 1.004 164 L CA 0.166 55.060 54.840 0.089 0.000 0.823 164 L CB 1.992 44.110 42.059 0.099 0.000 1.236 164 L HN 0.083 nan 8.230 nan 0.000 0.415 165 S N 1.755 117.491 115.700 0.061 0.000 2.658 165 S HA 0.125 4.595 4.470 0.000 0.000 0.277 165 S C 0.389 174.991 174.600 0.004 0.000 1.078 165 S CA 0.408 58.646 58.200 0.063 0.000 1.124 165 S CB 0.002 63.243 63.200 0.067 0.000 1.016 165 S HN 0.711 nan 8.310 nan 0.000 0.543 166 S N 1.584 117.277 115.700 -0.011 0.000 2.589 166 S HA 0.421 4.891 4.470 0.000 0.000 0.306 166 S C 0.861 175.416 174.600 -0.075 0.000 1.221 166 S CA 1.286 59.467 58.200 -0.030 0.000 1.159 166 S CB -0.725 62.461 63.200 -0.023 0.000 0.990 166 S HN 1.391 nan 8.310 nan 0.000 0.514 167 G N 3.175 111.924 108.800 -0.086 0.000 2.226 167 G HA2 -0.139 3.821 3.960 0.000 0.000 0.176 167 G HA3 -0.139 3.821 3.960 0.000 0.000 0.176 167 G C -0.354 174.369 174.900 -0.295 0.000 1.042 167 G CA -0.206 44.795 45.100 -0.165 0.000 0.732 167 G HN 0.933 nan 8.290 nan 0.000 0.494 168 V N 1.201 120.994 119.914 -0.202 0.000 2.769 168 V HA 0.846 4.966 4.120 0.000 0.000 0.312 168 V C -0.048 176.026 176.094 -0.033 0.000 1.061 168 V CA -1.063 61.109 62.300 -0.214 0.000 0.931 168 V CB 2.005 33.819 31.823 -0.016 0.000 1.010 168 V HN 0.402 nan 8.190 nan 0.000 0.433 169 H N 1.173 120.185 119.070 -0.096 0.000 2.864 169 H HA 0.778 5.334 4.556 0.000 0.000 0.354 169 H C -0.685 174.549 175.328 -0.156 0.000 1.208 169 H CA -1.319 54.581 56.048 -0.246 0.000 1.191 169 H CB 2.155 31.593 29.762 -0.539 0.000 1.889 169 H HN 0.573 nan 8.280 nan 0.000 0.574 170 T N 1.835 116.300 114.554 -0.149 0.000 3.670 170 T HA 0.174 4.524 4.350 0.000 0.000 0.238 170 T C -0.518 174.154 174.700 -0.047 0.000 0.793 170 T CA -0.628 61.477 62.100 0.009 0.000 1.523 170 T CB -0.701 68.204 68.868 0.061 0.000 0.854 170 T HN 0.241 nan 8.240 nan 0.000 0.591 171 F N 1.945 121.954 119.950 0.099 0.000 2.647 171 F HA 0.159 4.686 4.527 -0.000 0.000 0.363 171 F C -1.603 174.225 175.800 0.046 0.000 1.130 171 F CA -0.975 57.060 58.000 0.057 0.000 1.351 171 F CB -0.378 38.659 39.000 0.062 0.000 1.026 171 F HN 0.183 nan 8.300 nan 0.000 0.607 172 P HA 0.134 nan 4.420 nan 0.000 0.268 172 P C -0.381 176.977 177.300 0.096 0.000 1.204 172 P CA 0.028 63.181 63.100 0.088 0.000 0.768 172 P CB 0.599 32.330 31.700 0.053 0.000 0.842 173 A N 3.165 126.012 122.820 0.045 0.000 2.264 173 A HA 0.377 4.697 4.320 0.000 0.000 0.291 173 A C 0.187 177.794 177.584 0.039 0.000 1.253 173 A CA 0.686 52.744 52.037 0.036 0.000 0.865 173 A CB -0.435 18.506 19.000 -0.097 0.000 1.129 173 A HN 0.529 nan 8.150 nan 0.000 0.513 174 V N -4.026 115.945 119.914 0.094 0.000 3.000 174 V HA 0.655 4.775 4.120 0.000 0.000 0.300 174 V C -1.131 175.141 176.094 0.296 0.000 1.251 174 V CA -0.916 61.467 62.300 0.139 0.000 0.972 174 V CB 1.250 33.123 31.823 0.083 0.000 1.065 174 V HN 1.169 nan 8.190 nan 0.000 0.431 175 L N 2.898 124.277 121.223 0.260 0.000 2.307 175 L HA 0.854 5.194 4.340 0.000 0.000 0.284 175 L C -0.416 176.470 176.870 0.027 0.000 1.023 175 L CA 0.164 55.112 54.840 0.181 0.000 0.810 175 L CB 1.425 43.636 42.059 0.254 0.000 1.231 175 L HN 1.086 nan 8.230 nan 0.000 0.423 176 Q N 3.025 122.785 119.800 -0.066 0.000 2.380 176 Q HA 0.314 4.654 4.340 0.000 0.000 0.245 176 Q C -0.490 175.438 176.000 -0.119 0.000 0.893 176 Q CA 0.002 55.764 55.803 -0.068 0.000 0.922 176 Q CB 1.402 30.118 28.738 -0.036 0.000 1.432 176 Q HN 0.803 nan 8.270 nan 0.000 0.434 177 S N 3.180 118.810 115.700 -0.118 0.000 3.521 177 S HA -0.182 4.288 4.470 0.000 0.000 0.328 177 S C -0.537 173.930 174.600 -0.222 0.000 1.165 177 S CA 1.358 59.475 58.200 -0.139 0.000 0.941 177 S CB -1.157 61.982 63.200 -0.102 0.000 0.951 177 S HN 0.974 nan 8.310 nan 0.000 0.539 178 D N -0.564 119.650 120.400 -0.310 0.000 2.737 178 D HA -0.162 4.478 4.640 0.000 0.000 0.243 178 D C -0.444 175.530 176.300 -0.543 0.000 1.109 178 D CA 1.171 54.845 54.000 -0.544 0.000 0.702 178 D CB -1.183 39.273 40.800 -0.573 0.000 1.068 178 D HN 0.622 nan 8.370 nan 0.000 0.432 179 L N 0.740 121.697 121.223 -0.443 0.000 2.751 179 L HA 0.244 4.584 4.340 0.000 0.000 0.261 179 L C -0.495 176.163 176.870 -0.353 0.000 0.927 179 L CA -0.801 53.844 54.840 -0.325 0.000 0.968 179 L CB 1.423 43.374 42.059 -0.180 0.000 1.432 179 L HN -0.032 nan 8.230 nan 0.000 0.439 180 Y N 1.120 121.201 120.300 -0.365 0.000 2.307 180 Y HA 0.561 5.111 4.550 -0.000 0.000 0.324 180 Y C 0.606 176.075 175.900 -0.719 0.000 1.238 180 Y CA -0.249 57.505 58.100 -0.576 0.000 1.280 180 Y CB 1.911 39.927 38.460 -0.741 0.000 1.248 180 Y HN 0.372 nan 8.280 nan 0.000 0.508 181 T N 4.102 118.574 114.554 -0.137 0.000 2.971 181 T HA 0.585 4.935 4.350 0.000 0.000 0.304 181 T C -1.488 173.282 174.700 0.117 0.000 1.038 181 T CA -0.720 61.379 62.100 -0.002 0.000 1.007 181 T CB 1.164 70.044 68.868 0.019 0.000 1.055 181 T HN 0.502 nan 8.240 nan 0.000 0.451 182 L N -0.037 121.312 121.223 0.211 0.000 2.568 182 L HA 1.013 5.353 4.340 0.000 0.000 0.257 182 L C -0.886 176.111 176.870 0.212 0.000 1.024 182 L CA -0.702 54.268 54.840 0.217 0.000 0.854 182 L CB 1.837 44.050 42.059 0.256 0.000 1.460 182 L HN 0.491 nan 8.230 nan 0.000 0.409 183 S N -0.027 115.824 115.700 0.250 0.000 2.568 183 S HA 0.838 5.308 4.470 0.000 0.000 0.293 183 S C -0.882 173.964 174.600 0.409 0.000 1.089 183 S CA -0.643 57.716 58.200 0.265 0.000 0.945 183 S CB 1.749 65.056 63.200 0.178 0.000 1.077 183 S HN 0.908 nan 8.310 nan 0.000 0.485 184 S N 0.771 116.699 115.700 0.380 0.000 2.607 184 S HA 0.776 5.246 4.470 0.000 0.000 0.303 184 S C -0.966 173.885 174.600 0.419 0.000 1.086 184 S CA -0.524 57.934 58.200 0.430 0.000 0.995 184 S CB 1.507 64.990 63.200 0.472 0.000 1.084 184 S HN 0.662 nan 8.310 nan 0.000 0.507 185 S N 2.675 118.536 115.700 0.268 0.000 2.707 185 S HA 0.595 5.065 4.470 0.000 0.000 0.303 185 S C -0.980 173.402 174.600 -0.363 0.000 1.132 185 S CA -0.554 57.653 58.200 0.012 0.000 1.046 185 S CB 0.945 64.233 63.200 0.145 0.000 1.004 185 S HN 0.860 nan 8.310 nan 0.000 0.483 186 V N 4.285 123.806 119.914 -0.655 0.000 2.850 186 V HA 0.897 5.017 4.120 0.000 0.000 0.315 186 V C -0.705 175.041 176.094 -0.580 0.000 1.064 186 V CA 0.012 61.787 62.300 -0.875 0.000 0.979 186 V CB 2.224 33.069 31.823 -1.631 0.000 1.039 186 V HN 0.929 nan 8.190 nan 0.000 0.452 187 T N 4.775 119.051 114.554 -0.463 0.000 3.355 187 T HA 0.447 4.797 4.350 0.000 0.000 0.324 187 T C -0.721 173.832 174.700 -0.245 0.000 0.932 187 T CA -0.036 61.869 62.100 -0.324 0.000 1.032 187 T CB 0.969 69.687 68.868 -0.250 0.000 1.027 187 T HN 1.117 nan 8.240 nan 0.000 0.456 188 V N 2.117 121.896 119.914 -0.224 0.000 3.234 188 V HA 0.894 5.014 4.120 0.000 0.000 0.317 188 V C -2.958 173.089 176.094 -0.077 0.000 1.147 188 V CA -3.266 58.955 62.300 -0.133 0.000 1.037 188 V CB 1.487 33.246 31.823 -0.107 0.000 1.148 188 V HN 0.408 nan 8.190 nan 0.000 0.455 189 P HA 0.267 nan 4.420 nan 0.000 0.281 189 P C 0.910 178.232 177.300 0.038 0.000 1.252 189 P CA 0.290 63.389 63.100 -0.002 0.000 0.778 189 P CB 1.253 32.956 31.700 0.006 0.000 0.895 190 S N 2.496 118.223 115.700 0.044 0.000 2.381 190 S HA -0.295 4.175 4.470 0.000 0.000 0.230 190 S C 1.989 176.661 174.600 0.119 0.000 1.052 190 S CA 2.197 60.454 58.200 0.096 0.000 1.068 190 S CB -1.848 61.394 63.200 0.071 0.000 0.918 190 S HN 0.579 nan 8.310 nan 0.000 0.448 191 S N 3.466 119.210 115.700 0.073 0.000 2.380 191 S HA -0.282 4.188 4.470 0.000 0.000 0.229 191 S C 2.112 176.760 174.600 0.079 0.000 1.050 191 S CA 2.246 60.481 58.200 0.059 0.000 1.100 191 S CB -1.765 61.457 63.200 0.038 0.000 0.984 191 S HN 1.085 nan 8.310 nan 0.000 0.434 192 S N -0.950 114.804 115.700 0.090 0.000 2.488 192 S HA -0.095 4.375 4.470 0.000 0.000 0.246 192 S C 0.139 174.857 174.600 0.197 0.000 0.992 192 S CA 0.634 58.900 58.200 0.110 0.000 0.963 192 S CB -0.722 62.534 63.200 0.093 0.000 0.754 192 S HN 0.748 nan 8.310 nan 0.000 0.519 193 W N 2.287 123.581 121.300 -0.010 0.000 2.736 193 W HA 0.565 5.225 4.660 0.000 0.000 0.335 193 W C -2.576 173.942 176.519 -0.002 0.000 1.059 193 W CA -2.166 55.175 57.345 -0.006 0.000 1.226 193 W CB 1.871 31.322 29.460 -0.015 0.000 1.416 193 W HN -0.160 nan 8.180 nan 0.000 0.505 194 P HA 0.041 nan 4.420 nan 0.000 0.259 194 P C 0.904 177.967 177.300 -0.395 0.000 1.530 194 P CA 0.381 62.795 63.100 -1.143 0.000 1.022 194 P CB 0.305 31.038 31.700 -1.612 0.000 1.514 195 S N 0.658 116.247 115.700 -0.186 0.000 2.365 195 S HA -0.176 4.294 4.470 0.000 0.000 0.221 195 S C 0.817 175.398 174.600 -0.033 0.000 1.037 195 S CA 0.852 58.999 58.200 -0.087 0.000 1.060 195 S CB -1.236 61.942 63.200 -0.037 0.000 0.974 195 S HN 0.296 nan 8.310 nan 0.000 0.427 196 E N 1.956 122.174 120.200 0.030 0.000 2.290 196 E HA 0.330 4.680 4.350 0.000 0.000 0.277 196 E C -0.051 176.632 176.600 0.138 0.000 1.035 196 E CA -0.246 56.200 56.400 0.077 0.000 0.873 196 E CB 0.788 30.544 29.700 0.093 0.000 1.029 196 E HN 0.295 nan 8.360 nan 0.000 0.419 197 T N 1.777 116.403 114.554 0.120 0.000 2.791 197 T HA 0.106 4.456 4.350 0.000 0.000 0.323 197 T C -0.399 174.444 174.700 0.237 0.000 1.082 197 T CA -0.175 62.027 62.100 0.170 0.000 1.084 197 T CB 0.351 69.290 68.868 0.119 0.000 0.992 197 T HN 0.205 nan 8.240 nan 0.000 0.547 198 V N 4.020 124.110 119.914 0.293 0.000 2.614 198 V HA 0.353 4.473 4.120 0.000 0.000 0.281 198 V C -0.289 176.007 176.094 0.336 0.000 1.031 198 V CA -0.811 61.665 62.300 0.293 0.000 0.899 198 V CB 1.921 33.878 31.823 0.223 0.000 1.037 198 V HN 1.094 nan 8.190 nan 0.000 0.456 199 T N 2.857 117.592 114.554 0.301 0.000 2.908 199 T HA 0.483 4.833 4.350 0.000 0.000 0.290 199 T C -0.216 174.503 174.700 0.032 0.000 1.034 199 T CA -0.518 61.701 62.100 0.198 0.000 1.010 199 T CB 1.747 70.670 68.868 0.091 0.000 1.068 199 T HN 0.888 nan 8.240 nan 0.000 0.481 200 c N 2.642 121.064 118.600 -0.296 0.000 2.281 200 c HA 0.729 5.299 4.570 0.000 0.000 0.325 200 c C -0.239 173.561 174.090 -0.483 0.000 1.282 200 c CA -1.282 54.488 56.329 -0.932 0.000 1.640 200 c CB -1.359 40.317 42.510 -1.390 0.000 2.288 200 c HN 0.822 nan 8.230 nan 0.000 0.507 201 N N 2.287 120.725 118.700 -0.437 0.000 2.479 201 N HA 0.607 5.347 4.740 0.000 0.000 0.285 201 N C -0.935 174.420 175.510 -0.257 0.000 1.075 201 N CA -0.507 52.391 53.050 -0.254 0.000 0.967 201 N CB 1.555 39.935 38.487 -0.177 0.000 1.137 201 N HN 0.632 nan 8.380 nan 0.000 0.472 202 V N 0.871 120.675 119.914 -0.182 0.000 2.445 202 V HA 0.632 4.752 4.120 0.000 0.000 0.283 202 V C -0.299 175.727 176.094 -0.113 0.000 1.014 202 V CA -0.953 61.250 62.300 -0.162 0.000 0.852 202 V CB 0.967 32.693 31.823 -0.162 0.000 1.021 202 V HN 0.852 nan 8.190 nan 0.000 0.435 203 A N 2.847 125.605 122.820 -0.104 0.000 2.310 203 A HA 0.709 5.029 4.320 0.000 0.000 0.299 203 A C -0.111 177.440 177.584 -0.055 0.000 1.147 203 A CA -0.255 51.741 52.037 -0.068 0.000 0.818 203 A CB 0.437 19.395 19.000 -0.071 0.000 1.096 203 A HN 0.927 nan 8.150 nan 0.000 0.495 204 H N 3.541 122.532 119.070 -0.132 0.000 2.429 204 H HA 0.279 4.835 4.556 0.000 0.000 0.231 204 H C -2.435 172.838 175.328 -0.091 0.000 1.416 204 H CA -1.493 54.466 56.048 -0.147 0.000 1.443 204 H CB 1.083 30.740 29.762 -0.174 0.000 1.591 204 H HN 0.354 nan 8.280 nan 0.000 0.507 205 P HA -0.211 nan 4.420 nan 0.000 0.219 205 P C 1.315 178.590 177.300 -0.043 0.000 1.153 205 P CA 2.265 65.318 63.100 -0.078 0.000 0.865 205 P CB 0.107 31.741 31.700 -0.111 0.000 0.788 206 A N -1.018 121.721 122.820 -0.135 0.000 2.259 206 A HA -0.054 4.266 4.320 0.000 0.000 0.212 206 A C 1.624 179.313 177.584 0.174 0.000 1.178 206 A CA 1.728 53.758 52.037 -0.012 0.000 0.734 206 A CB -0.872 18.074 19.000 -0.091 0.000 0.774 206 A HN 0.355 nan 8.150 nan 0.000 0.481 207 S N -3.259 112.598 115.700 0.261 0.000 2.993 207 S HA 0.247 4.717 4.470 0.000 0.000 0.257 207 S C 0.395 175.048 174.600 0.089 0.000 0.997 207 S CA 0.634 58.933 58.200 0.164 0.000 1.191 207 S CB -0.568 62.697 63.200 0.108 0.000 1.143 207 S HN 0.672 nan 8.310 nan 0.000 0.655 208 S N 1.729 117.474 115.700 0.073 0.000 3.462 208 S HA -0.144 4.326 4.470 0.000 0.000 0.370 208 S C 0.303 174.918 174.600 0.025 0.000 1.028 208 S CA 1.229 59.450 58.200 0.035 0.000 1.119 208 S CB -2.407 60.807 63.200 0.023 0.000 0.906 208 S HN 1.309 nan 8.310 nan 0.000 0.471 209 T N -1.625 112.950 114.554 0.034 0.000 2.881 209 T HA 0.712 5.062 4.350 0.000 0.000 0.290 209 T C -0.910 173.789 174.700 -0.002 0.000 1.000 209 T CA -0.914 61.189 62.100 0.006 0.000 0.978 209 T CB 2.472 71.330 68.868 -0.016 0.000 0.997 209 T HN 0.340 nan 8.240 nan 0.000 0.443 210 K N 1.966 122.354 120.400 -0.020 0.000 2.385 210 K HA 0.821 5.141 4.320 0.000 0.000 0.248 210 K C -1.090 175.484 176.600 -0.044 0.000 0.955 210 K CA -0.925 55.340 56.287 -0.038 0.000 0.816 210 K CB 2.201 34.678 32.500 -0.039 0.000 1.250 210 K HN 0.797 nan 8.250 nan 0.000 0.434 211 V N -1.190 118.687 119.914 -0.062 0.000 3.178 211 V HA 0.602 4.722 4.120 0.000 0.000 0.302 211 V C -1.696 174.354 176.094 -0.074 0.000 1.262 211 V CA -0.911 61.355 62.300 -0.056 0.000 1.030 211 V CB 2.054 33.845 31.823 -0.052 0.000 1.074 211 V HN 0.825 nan 8.190 nan 0.000 0.438 212 D N 1.225 121.593 120.400 -0.052 0.000 2.450 212 D HA 0.776 5.416 4.640 0.000 0.000 0.238 212 D C -1.039 175.246 176.300 -0.025 0.000 1.020 212 D CA -0.440 53.526 54.000 -0.057 0.000 1.010 212 D CB 2.294 43.074 40.800 -0.033 0.000 1.342 212 D HN 0.757 nan 8.370 nan 0.000 0.530 213 K N 1.174 121.568 120.400 -0.010 0.000 2.709 213 K HA 0.065 4.385 4.320 0.000 0.000 0.288 213 K C -0.939 175.715 176.600 0.091 0.000 1.362 213 K CA -0.414 55.899 56.287 0.043 0.000 1.002 213 K CB 0.342 32.869 32.500 0.045 0.000 1.407 213 K HN 0.316 nan 8.250 nan 0.000 0.526 214 K N 3.197 123.665 120.400 0.113 0.000 2.580 214 K HA 0.003 4.323 4.320 0.000 0.000 0.278 214 K C -0.237 176.502 176.600 0.231 0.000 0.960 214 K CA 0.166 56.561 56.287 0.180 0.000 0.988 214 K CB 0.413 33.010 32.500 0.162 0.000 0.887 214 K HN 0.453 nan 8.250 nan 0.000 0.509 215 I N 6.156 126.916 120.570 0.316 0.000 2.307 215 I HA 0.089 4.259 4.170 0.000 0.000 0.287 215 I C 0.074 176.546 176.117 0.593 0.000 1.054 215 I CA -0.502 61.007 61.300 0.348 0.000 1.218 215 I CB 0.350 38.477 38.000 0.212 0.000 1.398 215 I HN 0.365 nan 8.210 nan 0.000 0.475 216 V N 6.225 126.400 119.914 0.435 0.000 2.713 216 V HA 0.686 4.806 4.120 0.000 0.000 0.307 216 V C -2.262 174.024 176.094 0.319 0.000 1.052 216 V CA -1.997 60.492 62.300 0.314 0.000 0.967 216 V CB 1.230 33.129 31.823 0.126 0.000 1.019 216 V HN 0.498 nan 8.190 nan 0.000 0.459 217 P HA 0.204 nan 4.420 nan 0.000 0.269 217 P C -0.316 177.034 177.300 0.084 0.000 1.209 217 P CA -0.224 62.915 63.100 0.065 0.000 0.776 217 P CB 0.614 32.153 31.700 -0.268 0.000 0.876 218 R N 1.733 122.304 120.500 0.118 0.000 2.734 218 R HA 0.038 4.378 4.340 0.000 0.000 0.266 218 R C 1.141 177.463 176.300 0.037 0.000 1.044 218 R CA -0.137 56.009 56.100 0.077 0.000 1.128 218 R CB 0.061 30.409 30.300 0.079 0.000 1.010 218 R HN 0.608 nan 8.270 nan 0.000 0.461 219 D N 0.000 120.417 120.400 0.028 0.000 6.856 219 D HA 0.000 4.640 4.640 0.000 0.000 0.175 219 D CA 0.000 54.008 54.000 0.013 0.000 0.868 219 D CB 0.000 40.808 40.800 0.013 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683