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 2atk_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 0.000 175.993 176.000 -0.011 0.000 1.003 1 Q CA 0.000 55.793 55.803 -0.016 0.000 1.022 1 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 2 V N 3.420 123.330 119.914 -0.006 0.000 2.486 2 V HA -0.132 3.988 4.120 0.000 0.000 0.290 2 V C 1.493 177.582 176.094 -0.008 0.000 0.991 2 V CA 0.926 63.226 62.300 0.001 0.000 1.142 2 V CB -0.066 31.759 31.823 0.002 0.000 0.926 2 V HN 0.629 nan 8.190 nan 0.000 0.472 3 Q N 3.590 123.390 119.800 -0.001 0.000 2.137 3 Q HA 0.073 4.413 4.340 0.000 0.000 0.198 3 Q C -0.011 175.975 176.000 -0.023 0.000 0.960 3 Q CA 0.847 56.641 55.803 -0.015 0.000 0.847 3 Q CB 0.263 29.000 28.738 -0.002 0.000 0.915 3 Q HN 0.520 nan 8.270 nan 0.000 0.448 4 L N 1.049 122.266 121.223 -0.010 0.000 2.362 4 L HA 0.293 4.633 4.340 0.000 0.000 0.275 4 L C -0.806 176.059 176.870 -0.008 0.000 0.998 4 L CA -0.089 54.735 54.840 -0.027 0.000 0.820 4 L CB 2.181 44.215 42.059 -0.041 0.000 1.270 4 L HN -0.070 nan 8.230 nan 0.000 0.415 5 Q N 3.712 123.500 119.800 -0.020 0.000 2.333 5 Q HA 0.609 4.949 4.340 0.000 0.000 0.268 5 Q C -1.308 174.692 176.000 0.001 0.000 1.007 5 Q CA -0.612 55.188 55.803 -0.005 0.000 0.810 5 Q CB 2.364 31.095 28.738 -0.013 0.000 1.264 5 Q HN 0.517 nan 8.270 nan 0.000 0.452 6 Q N 2.014 121.828 119.800 0.024 0.000 2.394 6 Q HA 0.493 4.833 4.340 0.000 0.000 0.273 6 Q C -2.518 173.498 176.000 0.027 0.000 1.089 6 Q CA -2.353 53.476 55.803 0.044 0.000 0.812 6 Q CB 1.719 30.509 28.738 0.087 0.000 1.353 6 Q HN 0.325 nan 8.270 nan 0.000 0.438 7 P HA -0.026 nan 4.420 nan 0.000 0.266 7 P C 0.772 178.061 177.300 -0.017 0.000 1.215 7 P CA 0.315 63.414 63.100 -0.002 0.000 0.763 7 P CB 0.600 32.300 31.700 -0.000 0.000 0.806 8 G N 3.034 111.811 108.800 -0.038 0.000 2.545 8 G HA2 -0.041 3.919 3.960 0.000 0.000 0.222 8 G HA3 -0.041 3.919 3.960 0.000 0.000 0.222 8 G C 0.485 175.331 174.900 -0.090 0.000 1.126 8 G CA 1.086 46.147 45.100 -0.065 0.000 0.754 8 G HN 0.805 nan 8.290 nan 0.000 0.583 9 A N -2.024 120.739 122.820 -0.094 0.000 2.599 9 A HA 0.714 5.034 4.320 0.000 0.000 0.290 9 A C -1.573 175.961 177.584 -0.083 0.000 1.101 9 A CA -0.643 51.328 52.037 -0.110 0.000 0.674 9 A CB 1.405 20.291 19.000 -0.189 0.000 1.277 9 A HN 0.030 nan 8.150 nan 0.000 0.419 10 E N 0.034 120.188 120.200 -0.078 0.000 2.343 10 E HA 0.390 4.740 4.350 0.000 0.000 0.286 10 E C -2.016 174.552 176.600 -0.054 0.000 0.915 10 E CA -0.556 55.811 56.400 -0.056 0.000 0.784 10 E CB 2.095 31.767 29.700 -0.048 0.000 1.251 10 E HN 0.551 nan 8.360 nan 0.000 0.407 11 L N 2.492 123.694 121.223 -0.035 0.000 2.322 11 L HA 0.643 4.983 4.340 0.000 0.000 0.279 11 L C -1.102 175.775 176.870 0.011 0.000 1.036 11 L CA -0.640 54.193 54.840 -0.011 0.000 0.807 11 L CB 1.696 43.768 42.059 0.021 0.000 1.226 11 L HN 0.346 nan 8.230 nan 0.000 0.433 12 V N 3.754 123.684 119.914 0.028 0.000 2.932 12 V HA 0.426 4.546 4.120 0.000 0.000 0.307 12 V C -0.602 175.520 176.094 0.047 0.000 1.147 12 V CA -1.139 61.176 62.300 0.024 0.000 0.951 12 V CB 2.202 34.023 31.823 -0.003 0.000 1.031 12 V HN 0.661 nan 8.190 nan 0.000 0.426 13 K N 4.495 124.918 120.400 0.040 0.000 2.218 13 K HA 0.366 4.686 4.320 0.000 0.000 0.276 13 K C -2.487 174.132 176.600 0.032 0.000 1.022 13 K CA -1.573 54.741 56.287 0.045 0.000 0.946 13 K CB 0.959 33.480 32.500 0.035 0.000 1.000 13 K HN 0.408 nan 8.250 nan 0.000 0.468 14 P HA -0.104 nan 4.420 nan 0.000 0.261 14 P C 0.480 177.790 177.300 0.016 0.000 1.203 14 P CA 0.856 63.973 63.100 0.028 0.000 0.767 14 P CB 0.563 32.283 31.700 0.033 0.000 0.785 15 G N 2.351 111.157 108.800 0.009 0.000 2.391 15 G HA2 -0.125 3.835 3.960 0.000 0.000 0.204 15 G HA3 -0.125 3.835 3.960 0.000 0.000 0.204 15 G C 0.449 175.345 174.900 -0.007 0.000 1.012 15 G CA 0.109 45.210 45.100 0.001 0.000 0.651 15 G HN 0.808 nan 8.290 nan 0.000 0.494 16 A N 0.228 123.045 122.820 -0.005 0.000 2.261 16 A HA 0.845 5.165 4.320 0.000 0.000 0.275 16 A C 1.027 178.595 177.584 -0.026 0.000 1.246 16 A CA 1.401 53.431 52.037 -0.013 0.000 0.810 16 A CB 0.244 19.241 19.000 -0.006 0.000 1.168 16 A HN 2.143 nan 8.150 nan 0.000 0.506 17 S N -2.809 112.870 115.700 -0.036 0.000 2.732 17 S HA 0.747 5.217 4.470 0.000 0.000 0.293 17 S C -0.943 173.619 174.600 -0.064 0.000 1.159 17 S CA -0.040 58.126 58.200 -0.057 0.000 0.847 17 S CB 1.229 64.393 63.200 -0.061 0.000 1.169 17 S HN 2.223 nan 8.310 nan 0.000 0.501 18 V N 0.269 120.128 119.914 -0.092 0.000 2.966 18 V HA 0.607 4.727 4.120 0.000 0.000 0.288 18 V C -1.904 174.116 176.094 -0.125 0.000 1.380 18 V CA -0.580 61.663 62.300 -0.096 0.000 0.966 18 V CB 1.981 33.743 31.823 -0.101 0.000 1.115 18 V HN 1.189 nan 8.190 nan 0.000 0.436 19 K N 6.820 127.168 120.400 -0.087 0.000 2.316 19 K HA 0.671 4.991 4.320 0.000 0.000 0.267 19 K C -1.006 175.571 176.600 -0.037 0.000 1.025 19 K CA -0.649 55.596 56.287 -0.069 0.000 0.896 19 K CB 1.039 33.527 32.500 -0.020 0.000 1.124 19 K HN 0.747 nan 8.250 nan 0.000 0.451 20 L N 2.462 123.608 121.223 -0.128 0.000 2.421 20 L HA 0.403 4.743 4.340 0.000 0.000 0.263 20 L C 0.516 177.371 176.870 -0.025 0.000 1.122 20 L CA -0.760 54.023 54.840 -0.095 0.000 0.804 20 L CB 1.475 43.421 42.059 -0.187 0.000 1.150 20 L HN 0.719 nan 8.230 nan 0.000 0.457 21 S N -0.393 115.322 115.700 0.025 0.000 2.726 21 S HA 0.682 5.152 4.470 0.000 0.000 0.308 21 S C -0.708 173.937 174.600 0.076 0.000 1.115 21 S CA -0.773 57.373 58.200 -0.090 0.000 0.965 21 S CB 2.013 65.138 63.200 -0.126 0.000 1.145 21 S HN 0.797 nan 8.310 nan 0.000 0.532 22 c N 2.417 120.979 118.600 -0.064 0.000 3.199 22 c HA 0.479 5.049 4.570 0.000 0.000 0.376 22 c C -0.762 173.253 174.090 -0.125 0.000 1.023 22 c CA -0.586 55.723 56.329 -0.034 0.000 1.304 22 c CB -0.788 41.703 42.510 -0.032 0.000 1.676 22 c HN 1.183 nan 8.230 nan 0.000 0.553 23 K N 4.291 124.627 120.400 -0.107 0.000 2.098 23 K HA 0.907 5.227 4.320 0.000 0.000 0.261 23 K C -0.042 176.513 176.600 -0.074 0.000 0.987 23 K CA -0.133 56.096 56.287 -0.097 0.000 0.916 23 K CB 1.748 34.205 32.500 -0.072 0.000 1.039 23 K HN 0.723 nan 8.250 nan 0.000 0.455 24 A N 1.010 123.789 122.820 -0.068 0.000 2.347 24 A HA 0.777 5.097 4.320 0.000 0.000 0.301 24 A C -0.781 176.768 177.584 -0.058 0.000 1.163 24 A CA -0.317 51.683 52.037 -0.063 0.000 0.860 24 A CB 1.244 20.203 19.000 -0.069 0.000 1.367 24 A HN 1.042 nan 8.150 nan 0.000 0.461 25 S N -2.503 113.158 115.700 -0.064 0.000 2.655 25 S HA 0.763 5.233 4.470 0.000 0.000 0.266 25 S C 0.252 174.795 174.600 -0.096 0.000 1.149 25 S CA 0.450 58.606 58.200 -0.073 0.000 0.818 25 S CB 0.365 63.528 63.200 -0.063 0.000 1.130 25 S HN 2.850 nan 8.310 nan 0.000 0.476 26 G N 0.305 109.025 108.800 -0.134 0.000 2.553 26 G HA2 -0.178 3.782 3.960 0.000 0.000 0.242 26 G HA3 -0.178 3.782 3.960 0.000 0.000 0.242 26 G C -0.680 174.087 174.900 -0.221 0.000 1.277 26 G CA -0.185 44.788 45.100 -0.212 0.000 0.910 26 G HN 1.265 nan 8.290 nan 0.000 0.576 27 Y N 2.052 122.250 120.300 -0.170 0.000 2.544 27 Y HA 0.418 4.968 4.550 0.000 0.000 0.330 27 Y C 1.299 176.905 175.900 -0.490 0.000 1.136 27 Y CA 0.832 58.734 58.100 -0.329 0.000 1.417 27 Y CB 0.825 39.076 38.460 -0.348 0.000 1.229 27 Y HN 0.749 nan 8.280 nan 0.000 0.532 28 T N 1.392 115.721 114.554 -0.374 0.000 2.928 28 T HA 0.633 4.983 4.350 0.000 0.000 0.296 28 T C -0.906 173.591 174.700 -0.339 0.000 1.000 28 T CA -0.882 61.004 62.100 -0.355 0.000 0.989 28 T CB 0.736 69.519 68.868 -0.142 0.000 1.005 28 T HN 0.208 nan 8.240 nan 0.000 0.442 29 F N 0.736 120.715 119.950 0.049 0.000 2.572 29 F HA 0.671 5.198 4.527 0.000 0.000 0.342 29 F C 1.962 177.773 175.800 0.018 0.000 1.064 29 F CA -1.590 56.430 58.000 0.033 0.000 1.008 29 F CB 1.291 40.309 39.000 0.030 0.000 1.303 29 F HN 0.629 nan 8.300 nan 0.000 0.492 30 T N -1.469 113.233 114.554 0.246 0.000 3.113 30 T HA -0.047 4.303 4.350 0.000 0.000 0.256 30 T C 1.450 176.252 174.700 0.170 0.000 1.131 30 T CA 1.319 63.507 62.100 0.146 0.000 1.074 30 T CB -0.402 68.539 68.868 0.123 0.000 0.944 30 T HN 0.549 nan 8.240 nan 0.000 0.516 31 S N -0.302 115.508 115.700 0.184 0.000 2.556 31 S HA 0.197 4.667 4.470 0.000 0.000 0.216 31 S C 0.170 174.866 174.600 0.160 0.000 0.970 31 S CA -0.604 57.681 58.200 0.142 0.000 0.912 31 S CB 0.025 63.296 63.200 0.118 0.000 0.790 31 S HN 0.328 nan 8.310 nan 0.000 0.504 32 D N 1.586 122.083 120.400 0.162 0.000 2.372 32 D HA 0.309 4.949 4.640 0.000 0.000 0.243 32 D C -1.030 175.279 176.300 0.014 0.000 1.121 32 D CA 0.210 54.311 54.000 0.167 0.000 0.898 32 D CB 0.472 41.343 40.800 0.119 0.000 1.202 32 D HN 0.391 nan 8.370 nan 0.000 0.428 33 W N 1.411 122.746 121.300 0.059 0.000 2.666 33 W HA 0.410 5.070 4.660 0.000 0.000 0.334 33 W C -0.334 176.182 176.519 -0.005 0.000 1.051 33 W CA -0.725 56.630 57.345 0.016 0.000 1.224 33 W CB 1.069 30.535 29.460 0.010 0.000 1.405 33 W HN 0.045 nan 8.180 nan 0.000 0.513 34 I N 3.991 124.625 120.570 0.106 0.000 2.354 34 I HA 0.243 4.413 4.170 0.000 0.000 0.292 34 I C 0.373 176.401 176.117 -0.148 0.000 0.989 34 I CA -1.037 60.238 61.300 -0.042 0.000 1.188 34 I CB 0.509 38.448 38.000 -0.101 0.000 1.342 34 I HN 0.463 nan 8.210 nan 0.000 0.457 35 H N 4.172 123.103 119.070 -0.231 0.000 2.630 35 H HA 0.422 4.978 4.556 0.000 0.000 0.343 35 H C -1.323 173.624 175.328 -0.636 0.000 1.232 35 H CA -0.288 55.630 56.048 -0.218 0.000 1.294 35 H CB 2.052 31.713 29.762 -0.169 0.000 1.746 35 H HN 0.478 nan 8.280 nan 0.000 0.593 36 W N 0.335 121.577 121.300 -0.097 0.000 2.957 36 W HA 0.442 5.102 4.660 0.000 0.000 0.336 36 W C -1.219 175.262 176.519 -0.064 0.000 1.087 36 W CA -0.478 56.827 57.345 -0.067 0.000 1.235 36 W CB 1.588 31.005 29.460 -0.071 0.000 1.399 36 W HN 0.122 nan 8.180 nan 0.000 0.480 37 V N 3.073 123.163 119.914 0.294 0.000 2.588 37 V HA 0.435 4.555 4.120 0.000 0.000 0.304 37 V C -0.376 175.889 176.094 0.284 0.000 1.042 37 V CA -1.488 60.989 62.300 0.295 0.000 0.877 37 V CB 1.674 33.735 31.823 0.397 0.000 0.996 37 V HN 0.435 nan 8.190 nan 0.000 0.425 38 K N 3.907 124.400 120.400 0.155 0.000 2.185 38 K HA 0.645 4.965 4.320 0.000 0.000 0.269 38 K C -0.754 175.816 176.600 -0.051 0.000 0.987 38 K CA -0.518 55.702 56.287 -0.111 0.000 0.865 38 K CB 1.536 33.960 32.500 -0.127 0.000 1.090 38 K HN 0.781 nan 8.250 nan 0.000 0.450 39 Q N 4.296 123.999 119.800 -0.162 0.000 2.294 39 Q HA 0.263 4.603 4.340 0.000 0.000 0.264 39 Q C -1.351 174.580 176.000 -0.115 0.000 0.992 39 Q CA -0.725 55.057 55.803 -0.035 0.000 0.747 39 Q CB 1.309 30.105 28.738 0.096 0.000 1.262 39 Q HN 0.592 nan 8.270 nan 0.000 0.452 40 R N 3.940 124.399 120.500 -0.068 0.000 2.410 40 R HA 0.370 4.710 4.340 0.000 0.000 0.288 40 R C -2.180 174.054 176.300 -0.111 0.000 1.051 40 R CA -1.751 54.270 56.100 -0.132 0.000 1.021 40 R CB 0.470 30.653 30.300 -0.195 0.000 1.032 40 R HN 0.493 nan 8.270 nan 0.000 0.481 41 P HA -0.175 nan 4.420 nan 0.000 0.261 41 P C 0.553 177.818 177.300 -0.058 0.000 1.165 41 P CA 1.123 64.185 63.100 -0.062 0.000 0.759 41 P CB 0.452 32.124 31.700 -0.047 0.000 0.772 42 G N 1.403 110.218 108.800 0.025 0.000 2.189 42 G HA2 -0.244 3.716 3.960 0.000 0.000 0.267 42 G HA3 -0.244 3.716 3.960 0.000 0.000 0.267 42 G C 0.242 175.282 174.900 0.233 0.000 0.975 42 G CA 0.275 45.431 45.100 0.093 0.000 0.644 42 G HN 0.762 nan 8.290 nan 0.000 0.537 43 H N -0.261 118.819 119.070 0.016 0.000 2.649 43 H HA 0.549 5.105 4.556 0.000 0.000 0.337 43 H C 1.195 176.538 175.328 0.025 0.000 1.282 43 H CA -0.802 55.258 56.048 0.020 0.000 1.333 43 H CB 1.353 31.127 29.762 0.020 0.000 1.787 43 H HN 0.294 nan 8.280 nan 0.000 0.632 44 G N -0.059 108.820 108.800 0.131 0.000 2.510 44 G HA2 0.366 4.326 3.960 0.000 0.000 0.280 44 G HA3 0.366 4.326 3.960 0.000 0.000 0.280 44 G C -0.541 174.427 174.900 0.114 0.000 1.386 44 G CA -0.725 44.426 45.100 0.087 0.000 1.047 44 G HN 0.348 nan 8.290 nan 0.000 0.527 45 L N 0.057 121.347 121.223 0.113 0.000 2.349 45 L HA 0.392 4.732 4.340 0.000 0.000 0.275 45 L C 0.206 177.193 176.870 0.195 0.000 1.115 45 L CA -0.089 54.849 54.840 0.163 0.000 0.820 45 L CB 1.243 43.406 42.059 0.172 0.000 1.135 45 L HN 0.553 nan 8.230 nan 0.000 0.445 46 E N 2.807 123.138 120.200 0.219 0.000 2.216 46 E HA 0.126 4.476 4.350 0.000 0.000 0.260 46 E C -1.472 175.312 176.600 0.306 0.000 0.880 46 E CA -0.789 55.753 56.400 0.237 0.000 0.765 46 E CB 1.104 30.908 29.700 0.173 0.000 1.174 46 E HN 0.472 nan 8.360 nan 0.000 0.417 47 W N 6.839 128.245 121.300 0.177 0.000 2.368 47 W HA 0.186 4.846 4.660 0.000 0.000 0.316 47 W C -0.055 176.594 176.519 0.216 0.000 1.375 47 W CA 0.039 57.503 57.345 0.198 0.000 1.261 47 W CB 0.435 30.016 29.460 0.202 0.000 1.298 47 W HN 0.670 nan 8.180 nan 0.000 0.539 48 I N 4.641 125.000 120.570 -0.352 0.000 2.556 48 I HA 0.358 4.528 4.170 0.000 0.000 0.251 48 I C 1.458 177.114 176.117 -0.768 0.000 1.105 48 I CA 0.793 61.911 61.300 -0.302 0.000 1.436 48 I CB -0.462 37.524 38.000 -0.023 0.000 1.139 48 I HN 0.532 nan 8.210 nan 0.000 0.438 49 G N 0.675 108.696 108.800 -1.298 0.000 2.349 49 G HA2 0.400 4.360 3.960 0.000 0.000 0.294 49 G HA3 0.400 4.360 3.960 0.000 0.000 0.294 49 G C -1.878 172.679 174.900 -0.571 0.000 1.380 49 G CA -0.556 43.812 45.100 -1.221 0.000 0.811 49 G HN 0.172 nan 8.290 nan 0.000 0.519 50 E N -1.230 118.861 120.200 -0.182 0.000 2.433 50 E HA 0.823 5.173 4.350 0.000 0.000 0.273 50 E C -1.606 175.052 176.600 0.098 0.000 0.950 50 E CA -1.059 55.341 56.400 -0.000 0.000 0.796 50 E CB 2.951 32.661 29.700 0.016 0.000 1.330 50 E HN 0.835 nan 8.360 nan 0.000 0.455 51 I N 0.891 121.574 120.570 0.188 0.000 2.842 51 I HA 0.443 4.613 4.170 0.000 0.000 0.297 51 I C -1.823 174.215 176.117 -0.132 0.000 1.380 51 I CA -1.054 60.294 61.300 0.080 0.000 1.018 51 I CB 2.260 40.299 38.000 0.065 0.000 1.311 51 I HN 0.764 nan 8.210 nan 0.000 0.439 52 I N 8.623 128.914 120.570 -0.464 0.000 2.405 52 I HA 0.441 4.611 4.170 0.000 0.000 0.280 52 I C -2.016 173.952 176.117 -0.250 0.000 1.027 52 I CA -2.253 58.620 61.300 -0.711 0.000 1.161 52 I CB 1.691 38.801 38.000 -1.484 0.000 1.300 52 I HN 0.438 nan 8.210 nan 0.000 0.463 53 P HA -0.243 nan 4.420 nan 0.000 0.219 53 P C 1.226 178.477 177.300 -0.081 0.000 1.161 53 P CA 1.698 64.761 63.100 -0.063 0.000 0.909 53 P CB 0.029 31.701 31.700 -0.046 0.000 0.793 54 S N -3.213 112.423 115.700 -0.107 0.000 2.894 54 S HA -0.044 4.426 4.470 0.000 0.000 0.231 54 S C 0.453 174.614 174.600 -0.731 0.000 0.971 54 S CA 0.585 58.606 58.200 -0.298 0.000 1.005 54 S CB -1.360 61.689 63.200 -0.251 0.000 0.799 54 S HN 0.223 nan 8.310 nan 0.000 0.527 55 Y N -1.256 118.976 120.300 -0.112 0.000 2.508 55 Y HA 0.360 4.911 4.550 0.000 0.000 0.292 55 Y C 1.723 177.581 175.900 -0.069 0.000 1.038 55 Y CA -0.216 57.830 58.100 -0.090 0.000 0.969 55 Y CB -0.097 38.291 38.460 -0.120 0.000 1.388 55 Y HN 0.317 nan 8.280 nan 0.000 0.570 56 G N 1.489 110.320 108.800 0.053 0.000 2.157 56 G HA2 -0.318 3.642 3.960 0.000 0.000 0.248 56 G HA3 -0.318 3.642 3.960 0.000 0.000 0.248 56 G C 0.240 175.169 174.900 0.048 0.000 0.979 56 G CA 0.164 45.285 45.100 0.035 0.000 0.650 56 G HN 0.334 nan 8.290 nan 0.000 0.529 57 R N 0.522 121.047 120.500 0.042 0.000 2.390 57 R HA 0.687 5.027 4.340 0.000 0.000 0.291 57 R C 0.241 176.573 176.300 0.054 0.000 1.070 57 R CA 0.486 56.622 56.100 0.060 0.000 1.014 57 R CB 0.621 30.965 30.300 0.074 0.000 1.007 57 R HN 0.785 nan 8.270 nan 0.000 0.466 58 A N 4.006 126.867 122.820 0.068 0.000 2.454 58 A HA 0.556 4.876 4.320 0.000 0.000 0.302 58 A C -1.491 176.020 177.584 -0.121 0.000 1.079 58 A CA -1.034 50.980 52.037 -0.039 0.000 0.731 58 A CB 1.663 20.555 19.000 -0.181 0.000 1.299 58 A HN 0.812 nan 8.150 nan 0.000 0.413 59 N N 0.163 118.734 118.700 -0.215 0.000 2.238 59 N HA 0.632 5.372 4.740 0.000 0.000 0.302 59 N C -1.815 173.512 175.510 -0.304 0.000 1.072 59 N CA -0.037 52.969 53.050 -0.074 0.000 0.792 59 N CB 1.611 40.217 38.487 0.198 0.000 1.425 59 N HN 0.558 nan 8.380 nan 0.000 0.478 60 Y N -0.570 119.836 120.300 0.177 0.000 2.562 60 Y HA 0.335 4.885 4.550 0.000 0.000 0.343 60 Y C 0.644 176.678 175.900 0.223 0.000 1.025 60 Y CA -1.204 56.925 58.100 0.049 0.000 1.082 60 Y CB 0.892 39.354 38.460 0.004 0.000 1.264 60 Y HN 0.388 nan 8.280 nan 0.000 0.478 61 N N 1.675 120.573 118.700 0.330 0.000 2.452 61 N HA -0.014 4.726 4.740 0.000 0.000 0.266 61 N C 0.200 175.881 175.510 0.284 0.000 1.209 61 N CA 0.424 53.741 53.050 0.446 0.000 0.929 61 N CB 0.633 39.352 38.487 0.387 0.000 1.063 61 N HN 0.810 nan 8.380 nan 0.000 0.472 62 E N 2.856 123.205 120.200 0.248 0.000 2.250 62 E HA -0.012 4.338 4.350 0.000 0.000 0.192 62 E C 1.028 177.705 176.600 0.128 0.000 0.986 62 E CA 0.457 56.957 56.400 0.166 0.000 0.849 62 E CB 0.298 30.084 29.700 0.144 0.000 0.797 62 E HN 0.605 nan 8.360 nan 0.000 0.482 63 K N 1.089 121.572 120.400 0.139 0.000 2.152 63 K HA -0.069 4.251 4.320 0.000 0.000 0.206 63 K C 1.380 178.039 176.600 0.099 0.000 1.048 63 K CA 0.826 57.179 56.287 0.110 0.000 0.933 63 K CB -0.339 32.230 32.500 0.115 0.000 0.721 63 K HN 0.256 nan 8.250 nan 0.000 0.447 64 I N -1.452 119.187 120.570 0.114 0.000 2.793 64 I HA 0.228 4.398 4.170 0.000 0.000 0.313 64 I C -0.074 176.089 176.117 0.077 0.000 0.998 64 I CA -1.261 60.096 61.300 0.096 0.000 1.140 64 I CB 1.050 39.117 38.000 0.112 0.000 1.327 64 I HN -0.221 nan 8.210 nan 0.000 0.491 65 Q N 3.021 122.855 119.800 0.056 0.000 2.373 65 Q HA 0.143 4.483 4.340 0.000 0.000 0.255 65 Q C -0.466 175.543 176.000 0.016 0.000 0.980 65 Q CA 0.136 55.959 55.803 0.032 0.000 0.882 65 Q CB 0.953 29.704 28.738 0.022 0.000 1.249 65 Q HN 0.646 nan 8.270 nan 0.000 0.438 66 K N 3.786 124.173 120.400 -0.021 0.000 2.110 66 K HA 0.054 4.374 4.320 0.000 0.000 0.260 66 K C -0.187 176.356 176.600 -0.096 0.000 1.126 66 K CA 0.033 56.272 56.287 -0.080 0.000 1.005 66 K CB 0.163 32.566 32.500 -0.162 0.000 1.336 66 K HN 0.439 nan 8.250 nan 0.000 0.369 67 K N 1.398 121.759 120.400 -0.064 0.000 2.387 67 K HA 0.124 4.444 4.320 0.000 0.000 0.198 67 K C 0.039 176.574 176.600 -0.109 0.000 1.022 67 K CA -0.036 56.210 56.287 -0.069 0.000 1.128 67 K CB 0.995 33.478 32.500 -0.028 0.000 0.853 67 K HN 0.478 nan 8.250 nan 0.000 0.523 68 A N 0.636 123.374 122.820 -0.136 0.000 2.387 68 A HA 0.751 5.071 4.320 0.000 0.000 0.303 68 A C -0.740 176.729 177.584 -0.192 0.000 1.145 68 A CA -0.438 51.511 52.037 -0.147 0.000 0.801 68 A CB 1.450 20.397 19.000 -0.088 0.000 1.342 68 A HN 0.028 nan 8.150 nan 0.000 0.440 69 T N 1.241 115.743 114.554 -0.085 0.000 3.237 69 T HA 0.465 4.815 4.350 0.000 0.000 0.319 69 T C -0.943 173.807 174.700 0.082 0.000 1.037 69 T CA -0.263 61.840 62.100 0.005 0.000 1.048 69 T CB 0.604 69.433 68.868 -0.063 0.000 1.081 69 T HN 0.509 nan 8.240 nan 0.000 0.455 70 L N 3.470 124.841 121.223 0.246 0.000 2.322 70 L HA 0.861 5.201 4.340 0.000 0.000 0.279 70 L C 0.469 177.406 176.870 0.112 0.000 1.036 70 L CA -0.729 54.166 54.840 0.091 0.000 0.807 70 L CB 1.686 43.770 42.059 0.043 0.000 1.226 70 L HN 0.858 nan 8.230 nan 0.000 0.433 71 T N -0.575 114.058 114.554 0.130 0.000 2.853 71 T HA 0.837 5.187 4.350 0.000 0.000 0.311 71 T C -0.789 174.075 174.700 0.273 0.000 1.307 71 T CA -0.711 61.477 62.100 0.146 0.000 1.019 71 T CB 2.175 71.088 68.868 0.075 0.000 1.264 71 T HN 0.759 nan 8.240 nan 0.000 0.497 72 A N 0.488 123.446 122.820 0.230 0.000 2.524 72 A HA 0.883 5.203 4.320 0.000 0.000 0.286 72 A C -1.535 176.203 177.584 0.257 0.000 1.203 72 A CA -0.660 51.545 52.037 0.280 0.000 0.736 72 A CB 1.751 20.830 19.000 0.131 0.000 1.322 72 A HN 0.983 nan 8.150 nan 0.000 0.424 73 D N 0.139 120.690 120.400 0.251 0.000 2.336 73 D HA 0.188 4.828 4.640 0.000 0.000 0.248 73 D C 0.191 176.546 176.300 0.092 0.000 1.326 73 D CA -0.434 53.675 54.000 0.182 0.000 0.973 73 D CB 0.797 41.775 40.800 0.298 0.000 1.255 73 D HN 0.430 nan 8.370 nan 0.000 0.558 74 K N 0.997 121.420 120.400 0.037 0.000 2.032 74 K HA -0.215 4.105 4.320 0.000 0.000 0.218 74 K C 1.995 178.599 176.600 0.007 0.000 1.054 74 K CA 1.996 58.285 56.287 0.003 0.000 0.941 74 K CB -0.641 31.844 32.500 -0.026 0.000 0.720 74 K HN 0.558 nan 8.250 nan 0.000 0.449 75 S N 1.517 117.225 115.700 0.012 0.000 2.377 75 S HA -0.190 4.280 4.470 0.000 0.000 0.224 75 S C 2.122 176.731 174.600 0.014 0.000 1.042 75 S CA 2.273 60.479 58.200 0.011 0.000 1.086 75 S CB -0.873 62.336 63.200 0.013 0.000 0.995 75 S HN 0.417 nan 8.310 nan 0.000 0.428 76 S N 0.466 116.186 115.700 0.033 0.000 2.650 76 S HA 0.285 4.755 4.470 0.000 0.000 0.219 76 S C 0.604 175.210 174.600 0.011 0.000 0.960 76 S CA 0.328 58.545 58.200 0.029 0.000 0.925 76 S CB -0.715 62.519 63.200 0.057 0.000 0.775 76 S HN 0.593 nan 8.310 nan 0.000 0.525 77 S N 0.941 116.645 115.700 0.006 0.000 3.559 77 S HA -0.130 4.340 4.470 0.000 0.000 0.369 77 S C -0.015 174.561 174.600 -0.040 0.000 0.987 77 S CA 0.974 59.164 58.200 -0.017 0.000 1.187 77 S CB -2.109 61.072 63.200 -0.032 0.000 0.914 77 S HN 0.785 nan 8.310 nan 0.000 0.480 78 T N 1.558 116.092 114.554 -0.034 0.000 2.807 78 T HA 0.704 5.054 4.350 0.000 0.000 0.279 78 T C 0.078 174.613 174.700 -0.276 0.000 0.993 78 T CA 0.054 62.044 62.100 -0.183 0.000 0.970 78 T CB 1.824 70.557 68.868 -0.225 0.000 0.950 78 T HN 0.533 nan 8.240 nan 0.000 0.441 79 A N 3.005 125.626 122.820 -0.331 0.000 2.324 79 A HA 0.886 5.206 4.320 0.000 0.000 0.330 79 A C -1.125 176.264 177.584 -0.325 0.000 1.165 79 A CA -0.601 51.364 52.037 -0.119 0.000 0.813 79 A CB 0.408 19.493 19.000 0.141 0.000 1.197 79 A HN 0.694 nan 8.150 nan 0.000 0.484 80 F N 0.567 120.596 119.950 0.133 0.000 2.546 80 F HA 0.675 5.202 4.527 0.000 0.000 0.320 80 F C 0.065 175.698 175.800 -0.279 0.000 1.076 80 F CA -0.639 57.337 58.000 -0.039 0.000 0.928 80 F CB 2.327 41.295 39.000 -0.054 0.000 1.189 80 F HN 0.527 nan 8.300 nan 0.000 0.465 81 M N 2.960 122.326 119.600 -0.391 0.000 2.142 81 M HA 0.391 4.871 4.480 0.000 0.000 0.299 81 M C -1.221 174.867 176.300 -0.354 0.000 0.960 81 M CA -0.845 54.087 55.300 -0.615 0.000 0.920 81 M CB 1.476 33.287 32.600 -1.315 0.000 1.541 81 M HN 0.668 nan 8.290 nan 0.000 0.429 82 Q N 5.793 125.457 119.800 -0.228 0.000 2.456 82 Q HA 0.437 4.777 4.340 0.000 0.000 0.234 82 Q C -2.007 173.880 176.000 -0.188 0.000 1.061 82 Q CA -0.002 55.697 55.803 -0.173 0.000 0.896 82 Q CB 0.237 28.905 28.738 -0.115 0.000 1.233 82 Q HN 0.830 nan 8.270 nan 0.000 0.506 83 L N 3.171 124.262 121.223 -0.219 0.000 2.281 83 L HA 0.517 4.857 4.340 0.000 0.000 0.285 83 L C -0.046 176.743 176.870 -0.135 0.000 1.074 83 L CA -0.531 54.189 54.840 -0.200 0.000 0.817 83 L CB 0.982 42.872 42.059 -0.281 0.000 1.168 83 L HN 0.748 nan 8.230 nan 0.000 0.434 84 S N 0.399 116.037 115.700 -0.103 0.000 2.568 84 S HA 0.540 5.010 4.470 0.000 0.000 0.293 84 S C -0.015 174.554 174.600 -0.052 0.000 1.089 84 S CA -0.753 57.403 58.200 -0.074 0.000 0.945 84 S CB 1.891 65.047 63.200 -0.073 0.000 1.077 84 S HN 0.542 nan 8.310 nan 0.000 0.485 85 S N 0.642 116.319 115.700 -0.038 0.000 3.697 85 S HA -0.109 4.361 4.470 0.000 0.000 0.388 85 S C 0.045 174.637 174.600 -0.013 0.000 0.941 85 S CA 0.229 58.415 58.200 -0.023 0.000 1.247 85 S CB -1.934 61.252 63.200 -0.023 0.000 0.904 85 S HN 0.664 nan 8.310 nan 0.000 0.518 86 L N 1.365 122.582 121.223 -0.010 0.000 2.417 86 L HA 0.518 4.858 4.340 0.000 0.000 0.268 86 L C 1.214 178.095 176.870 0.019 0.000 1.158 86 L CA -0.131 54.712 54.840 0.005 0.000 0.819 86 L CB 0.733 42.794 42.059 0.004 0.000 1.112 86 L HN 0.545 nan 8.230 nan 0.000 0.458 87 T N -3.012 111.560 114.554 0.029 0.000 2.807 87 T HA 0.219 4.569 4.350 0.000 0.000 0.277 87 T C 1.003 175.729 174.700 0.044 0.000 1.006 87 T CA -0.064 62.056 62.100 0.033 0.000 1.006 87 T CB 1.433 70.319 68.868 0.029 0.000 1.274 87 T HN 0.599 nan 8.240 nan 0.000 0.569 88 S N -0.247 115.479 115.700 0.044 0.000 2.419 88 S HA -0.141 4.329 4.470 0.000 0.000 0.233 88 S C 1.442 176.068 174.600 0.043 0.000 1.016 88 S CA 1.273 59.502 58.200 0.048 0.000 0.974 88 S CB -0.940 62.287 63.200 0.045 0.000 0.786 88 S HN 0.793 nan 8.310 nan 0.000 0.492 89 E N 1.274 121.498 120.200 0.041 0.000 2.333 89 E HA -0.095 4.255 4.350 0.000 0.000 0.198 89 E C 0.862 177.495 176.600 0.055 0.000 1.007 89 E CA 1.065 57.490 56.400 0.040 0.000 0.845 89 E CB -0.140 29.586 29.700 0.044 0.000 0.766 89 E HN 0.631 nan 8.360 nan 0.000 0.507 90 D N 0.208 120.652 120.400 0.074 0.000 2.339 90 D HA 0.035 4.675 4.640 0.000 0.000 0.217 90 D C -0.093 176.307 176.300 0.167 0.000 1.050 90 D CA 0.247 54.327 54.000 0.133 0.000 0.856 90 D CB 0.369 41.240 40.800 0.117 0.000 0.922 90 D HN -0.078 nan 8.370 nan 0.000 0.518 91 S N 0.778 116.532 115.700 0.089 0.000 2.488 91 S HA 0.543 5.013 4.470 0.000 0.000 0.278 91 S C 0.318 174.914 174.600 -0.006 0.000 1.259 91 S CA -0.357 57.885 58.200 0.069 0.000 1.061 91 S CB 1.348 64.574 63.200 0.044 0.000 0.910 91 S HN 0.366 nan 8.310 nan 0.000 0.491 92 A N 2.865 125.666 122.820 -0.032 0.000 2.415 92 A HA 0.532 4.852 4.320 0.000 0.000 0.294 92 A C -1.408 176.026 177.584 -0.250 0.000 1.019 92 A CA -0.784 51.131 52.037 -0.203 0.000 0.603 92 A CB 0.315 19.100 19.000 -0.359 0.000 1.382 92 A HN 0.526 nan 8.150 nan 0.000 0.483 93 V N 0.831 120.548 119.914 -0.329 0.000 2.432 93 V HA 0.452 4.572 4.120 0.000 0.000 0.275 93 V C -1.114 174.677 176.094 -0.505 0.000 1.043 93 V CA 0.130 62.218 62.300 -0.353 0.000 0.925 93 V CB 0.520 32.075 31.823 -0.446 0.000 0.985 93 V HN 0.630 nan 8.190 nan 0.000 0.466 94 Y N 4.469 124.634 120.300 -0.224 0.000 2.334 94 Y HA 0.563 5.113 4.550 0.000 0.000 0.336 94 Y C -0.181 175.698 175.900 -0.035 0.000 0.960 94 Y CA -0.524 57.549 58.100 -0.046 0.000 1.164 94 Y CB 1.004 39.514 38.460 0.084 0.000 1.155 94 Y HN 0.530 nan 8.280 nan 0.000 0.478 95 Y N 1.906 122.383 120.300 0.294 0.000 2.432 95 Y HA 0.570 5.120 4.550 0.000 0.000 0.322 95 Y C 0.484 176.412 175.900 0.048 0.000 1.246 95 Y CA -1.309 56.920 58.100 0.215 0.000 1.268 95 Y CB 1.125 39.769 38.460 0.306 0.000 1.276 95 Y HN 0.655 nan 8.280 nan 0.000 0.499 96 c N 0.169 118.731 118.600 -0.064 0.000 2.712 96 c HA 1.029 5.599 4.570 0.000 0.000 0.308 96 c C -0.387 173.438 174.090 -0.441 0.000 1.201 96 c CA -0.802 55.083 56.329 -0.740 0.000 1.554 96 c CB 0.555 42.199 42.510 -1.443 0.000 2.117 96 c HN 1.072 nan 8.230 nan 0.000 0.480 97 A N 2.595 125.055 122.820 -0.600 0.000 2.564 97 A HA 0.955 5.275 4.320 0.000 0.000 0.288 97 A C -1.104 176.282 177.584 -0.331 0.000 1.164 97 A CA -0.746 50.930 52.037 -0.602 0.000 0.712 97 A CB 1.578 19.744 19.000 -1.389 0.000 1.303 97 A HN 1.097 nan 8.150 nan 0.000 0.418 98 R N 0.883 121.269 120.500 -0.190 0.000 2.534 98 R HA 0.504 4.844 4.340 0.000 0.000 0.301 98 R C -1.434 174.926 176.300 0.100 0.000 0.961 98 R CA -0.247 55.850 56.100 -0.005 0.000 0.871 98 R CB 1.498 31.786 30.300 -0.019 0.000 1.170 98 R HN 0.811 nan 8.270 nan 0.000 0.446 99 E N 3.956 124.282 120.200 0.210 0.000 2.224 99 E HA 0.216 4.566 4.350 0.000 0.000 0.265 99 E C -0.141 176.546 176.600 0.144 0.000 0.878 99 E CA -0.598 55.881 56.400 0.132 0.000 0.759 99 E CB 1.209 31.049 29.700 0.233 0.000 1.164 99 E HN 0.528 nan 8.360 nan 0.000 0.414 100 R N 1.978 122.485 120.500 0.012 0.000 2.328 100 R HA 0.073 4.413 4.340 0.000 0.000 0.200 100 R C 1.009 177.364 176.300 0.092 0.000 0.983 100 R CA 0.782 56.943 56.100 0.101 0.000 1.062 100 R CB -0.169 30.170 30.300 0.065 0.000 0.956 100 R HN 0.828 nan 8.270 nan 0.000 0.479 101 G N 1.990 110.817 108.800 0.044 0.000 2.141 101 G HA2 -0.232 3.728 3.960 0.000 0.000 0.231 101 G HA3 -0.232 3.728 3.960 0.000 0.000 0.231 101 G C 0.017 174.828 174.900 -0.148 0.000 0.984 101 G CA 0.355 45.456 45.100 0.000 0.000 0.660 101 G HN 0.464 nan 8.290 nan 0.000 0.525 102 D N -0.719 119.518 120.400 -0.271 0.000 2.462 102 D HA 0.437 5.077 4.640 0.000 0.000 0.221 102 D C 1.684 177.753 176.300 -0.385 0.000 1.173 102 D CA 0.325 54.145 54.000 -0.301 0.000 0.831 102 D CB -0.237 40.392 40.800 -0.285 0.000 1.001 102 D HN 1.485 nan 8.370 nan 0.000 0.499 103 G N 0.220 108.760 108.800 -0.433 0.000 2.213 103 G HA2 -0.244 3.716 3.960 0.000 0.000 0.236 103 G HA3 -0.244 3.716 3.960 0.000 0.000 0.236 103 G C -0.064 174.527 174.900 -0.515 0.000 0.991 103 G CA 0.230 45.081 45.100 -0.415 0.000 0.629 103 G HN 0.517 nan 8.290 nan 0.000 0.517 104 Y N -1.030 119.014 120.300 -0.426 0.000 2.499 104 Y HA 0.769 5.319 4.550 0.000 0.000 0.347 104 Y C -0.171 175.429 175.900 -0.502 0.000 0.987 104 Y CA -3.383 54.394 58.100 -0.537 0.000 1.044 104 Y CB 0.767 39.075 38.460 -0.253 0.000 1.245 104 Y HN 0.013 nan 8.280 nan 0.000 0.461 105 F N 2.154 122.113 119.950 0.015 0.000 2.464 105 F HA 0.485 5.013 4.527 0.000 0.000 0.353 105 F C 1.281 177.088 175.800 0.012 0.000 1.191 105 F CA -0.253 57.608 58.000 -0.232 0.000 1.147 105 F CB 0.771 39.312 39.000 -0.766 0.000 1.294 105 F HN 0.907 nan 8.300 nan 0.000 0.583 106 A N 2.783 125.741 122.820 0.229 0.000 1.898 106 A HA 0.013 4.333 4.320 0.000 0.000 0.216 106 A C 0.681 178.391 177.584 0.209 0.000 1.181 106 A CA 1.113 53.309 52.037 0.266 0.000 0.620 106 A CB 0.031 19.183 19.000 0.254 0.000 0.819 106 A HN 0.473 nan 8.150 nan 0.000 0.442 107 V N -1.000 118.977 119.914 0.104 0.000 2.733 107 V HA 0.600 4.720 4.120 0.000 0.000 0.306 107 V C -2.069 174.049 176.094 0.041 0.000 1.084 107 V CA -1.063 61.322 62.300 0.141 0.000 0.905 107 V CB 1.455 33.330 31.823 0.087 0.000 1.010 107 V HN 0.454 nan 8.190 nan 0.000 0.424 108 W N 3.458 124.749 121.300 -0.014 0.000 2.719 108 W HA 0.838 5.498 4.660 0.000 0.000 0.352 108 W C 0.674 177.173 176.519 -0.033 0.000 1.085 108 W CA -0.260 57.049 57.345 -0.061 0.000 1.187 108 W CB 1.457 30.831 29.460 -0.143 0.000 1.417 108 W HN 0.833 nan 8.180 nan 0.000 0.557 109 G N -0.052 108.899 108.800 0.252 0.000 2.557 109 G HA2 0.471 4.431 3.960 0.000 0.000 0.292 109 G HA3 0.471 4.431 3.960 0.000 0.000 0.292 109 G C 0.450 175.513 174.900 0.272 0.000 1.237 109 G CA -0.188 45.022 45.100 0.183 0.000 0.978 109 G HN 0.696 nan 8.290 nan 0.000 0.498 110 A N -1.373 121.565 122.820 0.197 0.000 2.169 110 A HA 0.529 4.849 4.320 0.000 0.000 0.212 110 A C 1.495 179.224 177.584 0.242 0.000 1.153 110 A CA 1.399 53.555 52.037 0.199 0.000 0.756 110 A CB -0.924 18.132 19.000 0.093 0.000 0.813 110 A HN 2.549 nan 8.150 nan 0.000 0.471 111 G N -1.942 106.982 108.800 0.206 0.000 2.716 111 G HA2 -0.012 3.948 3.960 0.000 0.000 0.686 111 G HA3 -0.012 3.948 3.960 0.000 0.000 0.686 111 G C -0.378 174.494 174.900 -0.048 0.000 1.337 111 G CA -0.292 44.786 45.100 -0.036 0.000 0.829 111 G HN 0.629 nan 8.290 nan 0.000 0.599 112 T N 2.280 116.819 114.554 -0.025 0.000 2.788 112 T HA 0.573 4.923 4.350 0.000 0.000 0.296 112 T C 0.572 175.270 174.700 -0.003 0.000 1.009 112 T CA 0.015 62.119 62.100 0.006 0.000 0.949 112 T CB 1.148 70.055 68.868 0.066 0.000 0.946 112 T HN 0.773 nan 8.240 nan 0.000 0.453 113 T N 3.813 118.330 114.554 -0.062 0.000 2.799 113 T HA 0.308 4.658 4.350 0.000 0.000 0.296 113 T C 0.276 174.956 174.700 -0.033 0.000 0.947 113 T CA -0.238 61.819 62.100 -0.072 0.000 1.141 113 T CB 0.218 69.010 68.868 -0.128 0.000 0.891 113 T HN 0.284 nan 8.240 nan 0.000 0.533 114 V N 4.581 124.521 119.914 0.044 0.000 2.459 114 V HA 0.505 4.625 4.120 0.000 0.000 0.295 114 V C 0.268 176.374 176.094 0.019 0.000 1.029 114 V CA -0.752 61.579 62.300 0.052 0.000 0.874 114 V CB 2.010 33.929 31.823 0.160 0.000 0.985 114 V HN 0.940 nan 8.190 nan 0.000 0.438 115 T N 3.747 118.286 114.554 -0.024 0.000 2.840 115 T HA 0.477 4.827 4.350 0.000 0.000 0.287 115 T C -0.469 174.249 174.700 0.031 0.000 0.991 115 T CA -0.442 61.642 62.100 -0.026 0.000 0.964 115 T CB 1.612 70.385 68.868 -0.158 0.000 0.954 115 T HN 0.298 nan 8.240 nan 0.000 0.438 116 V N 3.299 123.255 119.914 0.069 0.000 2.304 116 V HA 0.672 4.792 4.120 0.000 0.000 0.269 116 V C 0.174 176.344 176.094 0.127 0.000 1.036 116 V CA -0.256 62.093 62.300 0.082 0.000 0.840 116 V CB 0.653 32.515 31.823 0.065 0.000 1.036 116 V HN 0.947 nan 8.190 nan 0.000 0.466 117 S N 2.826 118.627 115.700 0.168 0.000 2.579 117 S HA 0.465 4.935 4.470 0.000 0.000 0.272 117 S C 0.911 175.604 174.600 0.155 0.000 1.141 117 S CA -0.135 58.193 58.200 0.214 0.000 0.843 117 S CB 2.404 65.880 63.200 0.460 0.000 1.122 117 S HN 0.521 nan 8.310 nan 0.000 0.468 118 S N 1.548 117.302 115.700 0.091 0.000 2.414 118 S HA 0.258 4.728 4.470 0.000 0.000 0.227 118 S C 1.179 175.801 174.600 0.035 0.000 1.022 118 S CA 0.551 58.779 58.200 0.047 0.000 0.958 118 S CB -0.547 62.660 63.200 0.012 0.000 0.797 118 S HN 1.011 nan 8.310 nan 0.000 0.493 119 A N 2.284 125.094 122.820 -0.017 0.000 2.504 119 A HA 0.320 4.640 4.320 0.000 0.000 0.242 119 A C 0.367 177.992 177.584 0.068 0.000 1.100 119 A CA 0.094 52.052 52.037 -0.131 0.000 0.786 119 A CB -0.009 18.595 19.000 -0.660 0.000 1.050 119 A HN 0.447 nan 8.150 nan 0.000 0.512 120 K N -0.775 119.661 120.400 0.060 0.000 2.340 120 K HA 0.639 4.959 4.320 0.000 0.000 0.244 120 K C -0.472 176.294 176.600 0.275 0.000 0.973 120 K CA -0.446 55.942 56.287 0.169 0.000 0.828 120 K CB 0.322 32.874 32.500 0.087 0.000 1.226 120 K HN 0.384 nan 8.250 nan 0.000 0.437 121 T N 1.799 116.510 114.554 0.261 0.000 2.933 121 T HA 0.134 4.484 4.350 0.000 0.000 0.306 121 T C -0.434 174.388 174.700 0.205 0.000 1.045 121 T CA 0.203 62.465 62.100 0.270 0.000 1.143 121 T CB -0.107 68.874 68.868 0.189 0.000 1.003 121 T HN 0.562 nan 8.240 nan 0.000 0.540 122 T N 6.005 120.689 114.554 0.216 0.000 3.066 122 T HA 0.363 4.713 4.350 0.000 0.000 0.318 122 T C -2.538 172.139 174.700 -0.039 0.000 0.979 122 T CA -1.090 61.077 62.100 0.111 0.000 1.025 122 T CB 1.640 70.599 68.868 0.151 0.000 1.002 122 T HN 0.361 nan 8.240 nan 0.000 0.453 123 P HA 0.176 nan 4.420 nan 0.000 0.268 123 P C -2.667 174.506 177.300 -0.212 0.000 1.208 123 P CA -1.211 61.734 63.100 -0.258 0.000 0.777 123 P CB -0.234 31.399 31.700 -0.112 0.000 0.875 124 P HA 0.106 nan 4.420 nan 0.000 0.279 124 P C -0.591 176.634 177.300 -0.126 0.000 1.239 124 P CA -0.043 62.967 63.100 -0.151 0.000 0.789 124 P CB 0.592 32.111 31.700 -0.303 0.000 0.933 125 S N 1.348 116.971 115.700 -0.128 0.000 2.429 125 S HA 0.378 4.848 4.470 0.000 0.000 0.302 125 S C -0.061 174.240 174.600 -0.500 0.000 1.115 125 S CA -0.589 57.428 58.200 -0.306 0.000 1.095 125 S CB 0.724 63.733 63.200 -0.319 0.000 0.987 125 S HN 0.217 nan 8.310 nan 0.000 0.474 126 V N 4.838 124.468 119.914 -0.474 0.000 2.357 126 V HA 0.440 4.560 4.120 0.000 0.000 0.284 126 V C -1.396 174.524 176.094 -0.290 0.000 1.018 126 V CA -0.736 61.352 62.300 -0.354 0.000 0.841 126 V CB 0.398 32.122 31.823 -0.165 0.000 0.991 126 V HN 0.754 nan 8.190 nan 0.000 0.437 127 Y N 5.035 125.364 120.300 0.049 0.000 2.341 127 Y HA 0.592 5.142 4.550 0.000 0.000 0.338 127 Y C -2.212 173.730 175.900 0.070 0.000 0.965 127 Y CA -3.381 54.752 58.100 0.055 0.000 1.108 127 Y CB 1.400 39.894 38.460 0.056 0.000 1.180 127 Y HN 0.451 nan 8.280 nan 0.000 0.458 128 P HA 0.231 nan 4.420 nan 0.000 0.273 128 P C -0.891 176.519 177.300 0.183 0.000 1.258 128 P CA -0.129 63.083 63.100 0.187 0.000 0.802 128 P CB 0.693 32.497 31.700 0.173 0.000 1.040 129 L N -0.323 121.002 121.223 0.169 0.000 2.617 129 L HA 0.562 4.902 4.340 0.000 0.000 0.259 129 L C -0.642 176.283 176.870 0.092 0.000 0.995 129 L CA -0.480 54.439 54.840 0.131 0.000 0.899 129 L CB 1.284 43.423 42.059 0.133 0.000 1.181 129 L HN 0.341 nan 8.230 nan 0.000 0.437 130 A N 3.332 126.217 122.820 0.108 0.000 2.356 130 A HA 1.004 5.324 4.320 0.000 0.000 0.323 130 A C -2.492 175.152 177.584 0.100 0.000 1.119 130 A CA -1.382 50.724 52.037 0.115 0.000 0.790 130 A CB 0.883 20.056 19.000 0.288 0.000 1.273 130 A HN 0.407 nan 8.150 nan 0.000 0.452 131 P HA 0.332 nan 4.420 nan 0.000 0.272 131 P C 0.350 177.707 177.300 0.096 0.000 1.248 131 P CA 0.068 63.216 63.100 0.079 0.000 0.799 131 P CB 0.377 32.128 31.700 0.085 0.000 0.997 132 G N -0.813 108.028 108.800 0.069 0.000 2.400 132 G HA2 0.259 4.219 3.960 0.000 0.000 0.301 132 G HA3 0.259 4.219 3.960 0.000 0.000 0.301 132 G C 0.750 175.687 174.900 0.062 0.000 1.154 132 G CA -0.438 44.698 45.100 0.060 0.000 0.852 132 G HN 0.364 nan 8.290 nan 0.000 0.511 133 S N 0.926 116.659 115.700 0.055 0.000 2.493 133 S HA -0.126 4.344 4.470 0.000 0.000 0.243 133 S C 2.341 176.964 174.600 0.038 0.000 0.991 133 S CA 1.141 59.369 58.200 0.047 0.000 0.957 133 S CB 0.039 63.260 63.200 0.035 0.000 0.756 133 S HN 0.798 nan 8.310 nan 0.000 0.521 134 A N 0.907 123.748 122.820 0.035 0.000 2.044 134 A HA 0.601 4.921 4.320 0.000 0.000 0.213 134 A C 1.176 178.777 177.584 0.029 0.000 1.169 134 A CA 0.401 52.455 52.037 0.027 0.000 0.724 134 A CB -0.273 18.740 19.000 0.022 0.000 0.840 134 A HN 0.450 nan 8.150 nan 0.000 0.463 135 A N 1.671 124.513 122.820 0.035 0.000 2.451 135 A HA 0.460 4.780 4.320 0.000 0.000 0.266 135 A C 0.971 178.579 177.584 0.040 0.000 1.119 135 A CA -0.421 51.636 52.037 0.034 0.000 0.786 135 A CB 0.057 19.078 19.000 0.035 0.000 1.061 135 A HN 0.573 nan 8.150 nan 0.000 0.503 136 Q N 2.153 121.973 119.800 0.032 0.000 2.763 136 Q HA 0.494 4.834 4.340 0.000 0.000 0.248 136 Q C 0.286 176.309 176.000 0.039 0.000 1.149 136 Q CA 0.573 56.397 55.803 0.034 0.000 0.781 136 Q CB -0.248 28.505 28.738 0.025 0.000 4.267 136 Q HN 0.828 nan 8.270 nan 0.000 0.430 137 T N -1.697 112.877 114.554 0.034 0.000 2.676 137 T HA 0.397 4.747 4.350 0.000 0.000 0.308 137 T C -1.727 172.989 174.700 0.027 0.000 1.740 137 T CA -0.023 62.097 62.100 0.034 0.000 0.982 137 T CB 0.590 69.490 68.868 0.053 0.000 1.724 137 T HN 1.024 nan 8.240 nan 0.000 0.497 138 N N -0.847 117.867 118.700 0.023 0.000 3.550 138 N HA 0.422 5.162 4.740 0.000 0.000 0.345 138 N C 1.330 176.850 175.510 0.017 0.000 1.647 138 N CA 0.052 53.113 53.050 0.018 0.000 0.737 138 N CB 0.082 38.575 38.487 0.011 0.000 2.178 138 N HN 0.557 nan 8.380 nan 0.000 0.638 139 S N -1.262 114.445 115.700 0.012 0.000 2.444 139 S HA -0.114 4.356 4.470 0.000 0.000 0.244 139 S C 0.546 175.150 174.600 0.006 0.000 1.025 139 S CA 0.964 59.170 58.200 0.010 0.000 0.995 139 S CB -0.581 62.621 63.200 0.004 0.000 0.781 139 S HN 0.478 nan 8.310 nan 0.000 0.496 140 M N 0.618 120.217 119.600 -0.002 0.000 2.572 140 M HA 0.634 5.114 4.480 0.000 0.000 0.299 140 M C -0.824 175.462 176.300 -0.024 0.000 1.205 140 M CA -0.905 54.383 55.300 -0.019 0.000 0.876 140 M CB 1.940 34.518 32.600 -0.037 0.000 1.728 140 M HN 0.049 nan 8.290 nan 0.000 0.458 141 V N 1.197 121.079 119.914 -0.054 0.000 2.769 141 V HA 0.786 4.906 4.120 0.000 0.000 0.312 141 V C -0.939 175.047 176.094 -0.179 0.000 1.061 141 V CA -0.078 62.171 62.300 -0.084 0.000 0.931 141 V CB 2.352 34.145 31.823 -0.050 0.000 1.010 141 V HN 0.935 nan 8.190 nan 0.000 0.433 142 T N 7.755 122.197 114.554 -0.188 0.000 2.815 142 T HA 0.635 4.985 4.350 0.000 0.000 0.289 142 T C -0.389 174.148 174.700 -0.273 0.000 1.000 142 T CA -0.168 61.799 62.100 -0.222 0.000 0.958 142 T CB 0.797 69.590 68.868 -0.124 0.000 0.944 142 T HN 0.570 nan 8.240 nan 0.000 0.442 143 L N 1.676 122.670 121.223 -0.382 0.000 2.293 143 L HA 1.042 5.382 4.340 0.000 0.000 0.264 143 L C 0.684 177.405 176.870 -0.248 0.000 1.029 143 L CA -1.181 53.449 54.840 -0.351 0.000 0.897 143 L CB 1.565 43.299 42.059 -0.542 0.000 1.497 143 L HN 0.809 nan 8.230 nan 0.000 0.495 144 G N -0.992 107.785 108.800 -0.038 0.000 2.316 144 G HA2 0.433 4.393 3.960 0.000 0.000 0.296 144 G HA3 0.433 4.393 3.960 0.000 0.000 0.296 144 G C -1.936 173.223 174.900 0.431 0.000 1.399 144 G CA -0.183 45.053 45.100 0.227 0.000 0.833 144 G HN 0.986 nan 8.290 nan 0.000 0.565 145 c N -0.581 118.309 118.600 0.483 0.000 2.797 145 c HA 0.867 5.437 4.570 0.000 0.000 0.306 145 c C -0.613 173.595 174.090 0.198 0.000 1.207 145 c CA -1.130 55.354 56.329 0.258 0.000 1.507 145 c CB 0.770 43.345 42.510 0.107 0.000 2.028 145 c HN 1.422 nan 8.230 nan 0.000 0.475 146 L N 4.092 125.410 121.223 0.157 0.000 2.262 146 L HA 0.724 5.064 4.340 0.000 0.000 0.288 146 L C -0.459 176.443 176.870 0.054 0.000 1.035 146 L CA -0.007 54.918 54.840 0.141 0.000 0.820 146 L CB 1.045 43.214 42.059 0.183 0.000 1.204 146 L HN 0.731 nan 8.230 nan 0.000 0.424 147 V N 6.232 126.198 119.914 0.087 0.000 2.407 147 V HA 0.625 4.745 4.120 0.000 0.000 0.278 147 V C -0.051 176.157 176.094 0.189 0.000 1.037 147 V CA -0.432 61.913 62.300 0.075 0.000 0.900 147 V CB 1.124 33.002 31.823 0.092 0.000 0.983 147 V HN 0.926 nan 8.190 nan 0.000 0.459 148 K N 2.669 123.155 120.400 0.143 0.000 2.579 148 K HA 0.704 5.024 4.320 0.000 0.000 0.284 148 K C 0.035 176.717 176.600 0.136 0.000 0.990 148 K CA -0.328 56.054 56.287 0.158 0.000 0.880 148 K CB 1.836 34.392 32.500 0.093 0.000 1.488 148 K HN 1.219 nan 8.250 nan 0.000 0.425 149 G N 1.352 110.191 108.800 0.064 0.000 2.353 149 G HA2 -0.203 3.757 3.960 0.000 0.000 0.294 149 G HA3 -0.203 3.757 3.960 0.000 0.000 0.294 149 G C -0.913 174.070 174.900 0.137 0.000 1.077 149 G CA 0.817 45.952 45.100 0.057 0.000 1.098 149 G HN 1.011 nan 8.290 nan 0.000 0.511 150 Y N -2.085 118.284 120.300 0.115 0.000 2.615 150 Y HA 0.878 5.428 4.550 0.000 0.000 0.341 150 Y C -0.954 175.180 175.900 0.389 0.000 1.089 150 Y CA -3.335 54.828 58.100 0.106 0.000 1.049 150 Y CB 1.400 39.810 38.460 -0.084 0.000 1.296 150 Y HN 0.587 nan 8.280 nan 0.000 0.470 151 F N 3.491 123.695 119.950 0.423 0.000 2.639 151 F HA 0.680 5.207 4.527 0.000 0.000 0.320 151 F C -2.995 173.056 175.800 0.419 0.000 1.128 151 F CA -1.920 56.329 58.000 0.414 0.000 1.037 151 F CB 2.469 41.619 39.000 0.249 0.000 1.288 151 F HN 0.468 nan 8.300 nan 0.000 0.463 152 P HA 0.303 nan 4.420 nan 0.000 0.348 152 P C -0.944 176.171 177.300 -0.308 0.000 1.286 152 P CA -0.161 62.496 63.100 -0.738 0.000 0.781 152 P CB 1.494 32.615 31.700 -0.965 0.000 1.688 153 E N -0.217 119.632 120.200 -0.584 0.000 2.312 153 E HA 0.354 4.704 4.350 0.000 0.000 0.259 153 E C -1.832 174.561 176.600 -0.344 0.000 1.122 153 E CA -1.400 54.746 56.400 -0.424 0.000 0.922 153 E CB 0.424 29.800 29.700 -0.540 0.000 1.109 153 E HN 0.406 nan 8.360 nan 0.000 0.442 154 P HA 0.352 nan 4.420 nan 0.000 0.328 154 P C -1.055 176.095 177.300 -0.249 0.000 1.288 154 P CA -0.495 62.482 63.100 -0.205 0.000 0.786 154 P CB 1.164 32.774 31.700 -0.150 0.000 1.388 155 V N -4.779 115.030 119.914 -0.175 0.000 2.711 155 V HA 0.534 4.654 4.120 0.000 0.000 0.304 155 V C -0.654 175.367 176.094 -0.121 0.000 1.097 155 V CA -0.463 61.715 62.300 -0.203 0.000 0.906 155 V CB 1.023 32.658 31.823 -0.313 0.000 1.015 155 V HN 0.419 nan 8.190 nan 0.000 0.427 156 T N 4.029 118.513 114.554 -0.116 0.000 2.806 156 T HA 0.689 5.039 4.350 0.000 0.000 0.290 156 T C -0.286 174.354 174.700 -0.099 0.000 0.966 156 T CA -0.337 61.712 62.100 -0.085 0.000 1.060 156 T CB 1.505 70.328 68.868 -0.076 0.000 0.927 156 T HN 0.782 nan 8.240 nan 0.000 0.485 157 V N 4.139 124.003 119.914 -0.083 0.000 2.483 157 V HA 0.623 4.743 4.120 0.000 0.000 0.297 157 V C 0.332 176.342 176.094 -0.139 0.000 1.027 157 V CA -0.828 61.389 62.300 -0.138 0.000 0.855 157 V CB 1.807 33.574 31.823 -0.092 0.000 0.995 157 V HN 1.128 nan 8.190 nan 0.000 0.424 158 T N 0.398 114.802 114.554 -0.250 0.000 2.930 158 T HA 0.741 5.091 4.350 0.000 0.000 0.290 158 T C -1.385 173.058 174.700 -0.429 0.000 1.052 158 T CA -0.719 61.276 62.100 -0.175 0.000 1.017 158 T CB 1.949 70.766 68.868 -0.085 0.000 1.137 158 T HN 0.418 nan 8.240 nan 0.000 0.511 159 W N 1.170 122.453 121.300 -0.027 0.000 2.475 159 W HA 0.542 5.202 4.660 0.000 0.000 0.320 159 W C 0.020 176.531 176.519 -0.014 0.000 1.022 159 W CA -0.446 56.885 57.345 -0.024 0.000 1.240 159 W CB 0.739 30.174 29.460 -0.041 0.000 1.328 159 W HN 0.841 nan 8.180 nan 0.000 0.439 160 N N 1.655 120.429 118.700 0.122 0.000 2.776 160 N HA -0.231 4.509 4.740 0.000 0.000 0.249 160 N C 0.106 175.640 175.510 0.040 0.000 1.111 160 N CA 1.569 54.671 53.050 0.086 0.000 0.711 160 N CB -1.767 36.790 38.487 0.116 0.000 1.065 160 N HN 0.460 nan 8.380 nan 0.000 0.556 161 S N -2.649 113.051 115.700 -0.001 0.000 3.748 161 S HA -0.074 4.396 4.470 0.000 0.000 0.329 161 S C 1.347 175.951 174.600 0.005 0.000 1.104 161 S CA 1.606 59.798 58.200 -0.014 0.000 0.954 161 S CB -1.530 61.664 63.200 -0.009 0.000 0.910 161 S HN 1.689 nan 8.310 nan 0.000 0.494 162 G N -0.160 108.655 108.800 0.025 0.000 2.268 162 G HA2 -0.361 3.599 3.960 0.000 0.000 0.240 162 G HA3 -0.361 3.599 3.960 0.000 0.000 0.240 162 G C 0.978 175.904 174.900 0.045 0.000 1.010 162 G CA 0.857 45.978 45.100 0.035 0.000 0.618 162 G HN 1.705 nan 8.290 nan 0.000 0.516 163 S N -0.872 114.856 115.700 0.046 0.000 2.474 163 S HA 0.370 4.840 4.470 0.000 0.000 0.235 163 S C 0.801 175.432 174.600 0.053 0.000 0.997 163 S CA 1.280 59.505 58.200 0.043 0.000 0.949 163 S CB 0.303 63.528 63.200 0.041 0.000 0.766 163 S HN 0.979 nan 8.310 nan 0.000 0.517 164 L N 1.367 122.640 121.223 0.083 0.000 2.319 164 L HA 0.646 4.986 4.340 0.000 0.000 0.281 164 L C 0.556 177.476 176.870 0.084 0.000 1.005 164 L CA -0.154 54.737 54.840 0.085 0.000 0.828 164 L CB 1.649 43.792 42.059 0.140 0.000 1.227 164 L HN 0.167 nan 8.230 nan 0.000 0.415 165 S N 1.935 117.649 115.700 0.023 0.000 3.249 165 S HA 0.118 4.588 4.470 0.000 0.000 0.237 165 S C 0.507 175.073 174.600 -0.058 0.000 1.007 165 S CA 0.518 58.721 58.200 0.004 0.000 0.811 165 S CB -0.035 63.170 63.200 0.008 0.000 0.832 165 S HN 0.598 nan 8.310 nan 0.000 0.573 166 S N 1.287 116.953 115.700 -0.057 0.000 2.998 166 S HA 0.360 4.830 4.470 0.000 0.000 0.348 166 S C 0.787 175.299 174.600 -0.147 0.000 1.210 166 S CA 1.246 59.397 58.200 -0.082 0.000 1.118 166 S CB -1.021 62.144 63.200 -0.058 0.000 0.832 166 S HN 1.636 nan 8.310 nan 0.000 0.516 167 G N 3.098 111.782 108.800 -0.193 0.000 2.215 167 G HA2 -0.150 3.810 3.960 0.000 0.000 0.198 167 G HA3 -0.150 3.810 3.960 0.000 0.000 0.198 167 G C -0.341 174.264 174.900 -0.492 0.000 1.047 167 G CA -0.191 44.720 45.100 -0.314 0.000 0.747 167 G HN 1.035 nan 8.290 nan 0.000 0.495 168 V N 1.971 121.618 119.914 -0.446 0.000 2.487 168 V HA 0.682 4.802 4.120 0.000 0.000 0.298 168 V C -0.486 175.396 176.094 -0.353 0.000 1.028 168 V CA -1.082 60.956 62.300 -0.436 0.000 0.860 168 V CB 1.844 33.554 31.823 -0.188 0.000 0.991 168 V HN 0.399 nan 8.190 nan 0.000 0.427 169 H N 2.039 120.980 119.070 -0.215 0.000 2.658 169 H HA 0.510 5.066 4.556 0.000 0.000 0.337 169 H C -0.508 174.576 175.328 -0.407 0.000 1.009 169 H CA -0.703 55.122 56.048 -0.372 0.000 1.231 169 H CB 2.018 31.431 29.762 -0.581 0.000 1.508 169 H HN 0.508 nan 8.280 nan 0.000 0.517 170 T N 5.120 119.551 114.554 -0.206 0.000 2.963 170 T HA 0.247 4.597 4.350 0.000 0.000 0.343 170 T C 0.282 174.893 174.700 -0.150 0.000 1.146 170 T CA -0.599 61.444 62.100 -0.095 0.000 1.016 170 T CB -0.434 68.454 68.868 0.033 0.000 1.046 170 T HN 0.178 nan 8.240 nan 0.000 0.496 171 F N 3.323 123.348 119.950 0.124 0.000 2.595 171 F HA 0.243 4.770 4.527 0.000 0.000 0.359 171 F C -1.635 174.222 175.800 0.095 0.000 1.147 171 F CA -1.918 56.137 58.000 0.091 0.000 1.341 171 F CB -0.354 38.697 39.000 0.084 0.000 1.104 171 F HN 0.297 nan 8.300 nan 0.000 0.603 172 P HA 0.149 nan 4.420 nan 0.000 0.267 172 P C -0.547 176.877 177.300 0.206 0.000 1.205 172 P CA -0.091 63.120 63.100 0.184 0.000 0.765 172 P CB 0.484 32.272 31.700 0.146 0.000 0.828 173 A N 3.383 126.334 122.820 0.218 0.000 2.482 173 A HA 0.380 4.700 4.320 0.000 0.000 0.249 173 A C 0.191 177.903 177.584 0.214 0.000 1.114 173 A CA 0.289 52.482 52.037 0.261 0.000 0.797 173 A CB -0.138 19.085 19.000 0.372 0.000 1.067 173 A HN 0.530 nan 8.150 nan 0.000 0.514 174 V N -0.995 119.011 119.914 0.153 0.000 2.851 174 V HA 0.667 4.787 4.120 0.000 0.000 0.307 174 V C -1.016 174.988 176.094 -0.149 0.000 1.129 174 V CA -0.928 61.388 62.300 0.027 0.000 0.932 174 V CB 1.410 33.240 31.823 0.011 0.000 1.024 174 V HN 1.180 nan 8.190 nan 0.000 0.426 175 L N 4.075 125.138 121.223 -0.266 0.000 2.275 175 L HA 0.744 5.084 4.340 0.000 0.000 0.288 175 L C -0.278 176.443 176.870 -0.249 0.000 1.046 175 L CA 0.338 54.899 54.840 -0.465 0.000 0.805 175 L CB 1.204 42.913 42.059 -0.583 0.000 1.193 175 L HN 1.047 nan 8.230 nan 0.000 0.426 176 Q N 3.675 123.337 119.800 -0.230 0.000 2.526 176 Q HA 0.395 4.735 4.340 0.000 0.000 0.238 176 Q C -1.159 174.759 176.000 -0.138 0.000 0.866 176 Q CA -0.220 55.497 55.803 -0.143 0.000 0.801 176 Q CB 0.976 29.655 28.738 -0.099 0.000 1.380 176 Q HN 0.823 nan 8.270 nan 0.000 0.446 177 S N 3.553 119.172 115.700 -0.134 0.000 3.877 177 S HA -0.116 4.354 4.470 0.000 0.000 0.520 177 S C -0.341 174.155 174.600 -0.173 0.000 0.778 177 S CA 0.879 59.002 58.200 -0.128 0.000 1.362 177 S CB -1.139 62.005 63.200 -0.093 0.000 0.850 177 S HN 1.088 nan 8.310 nan 0.000 0.695 178 D N -0.342 119.921 120.400 -0.229 0.000 2.839 178 D HA -0.213 4.427 4.640 0.000 0.000 0.229 178 D C -0.091 176.027 176.300 -0.303 0.000 1.170 178 D CA 1.770 55.544 54.000 -0.378 0.000 0.698 178 D CB -0.723 39.802 40.800 -0.458 0.000 1.067 178 D HN 0.696 nan 8.370 nan 0.000 0.422 179 L N -0.707 120.408 121.223 -0.181 0.000 2.472 179 L HA 0.487 4.827 4.340 0.000 0.000 0.260 179 L C -0.401 176.329 176.870 -0.234 0.000 0.963 179 L CA -1.175 53.626 54.840 -0.065 0.000 0.829 179 L CB 1.395 43.419 42.059 -0.057 0.000 1.348 179 L HN -0.177 nan 8.230 nan 0.000 0.408 180 Y N 0.246 120.333 120.300 -0.354 0.000 2.458 180 Y HA 0.700 5.250 4.550 0.000 0.000 0.322 180 Y C 0.350 175.886 175.900 -0.605 0.000 1.259 180 Y CA -0.414 57.354 58.100 -0.554 0.000 1.302 180 Y CB 2.119 40.088 38.460 -0.817 0.000 1.314 180 Y HN 0.388 nan 8.280 nan 0.000 0.509 181 T N 2.820 117.302 114.554 -0.120 0.000 3.291 181 T HA 0.593 4.943 4.350 0.000 0.000 0.344 181 T C -1.800 172.997 174.700 0.161 0.000 1.293 181 T CA -0.744 61.382 62.100 0.042 0.000 1.108 181 T CB 1.111 69.997 68.868 0.029 0.000 1.231 181 T HN 0.532 nan 8.240 nan 0.000 0.474 182 L N -0.460 120.909 121.223 0.243 0.000 2.671 182 L HA 1.023 5.363 4.340 0.000 0.000 0.259 182 L C -0.987 176.032 176.870 0.249 0.000 1.021 182 L CA -0.736 54.256 54.840 0.253 0.000 0.871 182 L CB 1.758 43.991 42.059 0.290 0.000 1.472 182 L HN 0.491 nan 8.230 nan 0.000 0.410 183 S N 0.125 116.009 115.700 0.306 0.000 2.536 183 S HA 0.819 5.289 4.470 0.000 0.000 0.287 183 S C -0.962 173.894 174.600 0.426 0.000 1.101 183 S CA -0.597 57.798 58.200 0.326 0.000 0.950 183 S CB 1.758 65.131 63.200 0.288 0.000 1.056 183 S HN 0.899 nan 8.310 nan 0.000 0.481 184 S N 1.671 117.589 115.700 0.363 0.000 2.532 184 S HA 0.810 5.280 4.470 0.000 0.000 0.301 184 S C -0.773 174.077 174.600 0.416 0.000 1.083 184 S CA -0.550 57.869 58.200 0.364 0.000 1.025 184 S CB 0.954 64.399 63.200 0.409 0.000 1.056 184 S HN 0.838 nan 8.310 nan 0.000 0.494 185 S N 2.533 118.336 115.700 0.171 0.000 2.538 185 S HA 0.721 5.191 4.470 0.000 0.000 0.288 185 S C -0.908 173.347 174.600 -0.574 0.000 1.108 185 S CA -0.690 57.450 58.200 -0.099 0.000 0.971 185 S CB 1.280 64.516 63.200 0.060 0.000 1.041 185 S HN 0.811 nan 8.310 nan 0.000 0.483 186 V N 2.181 121.491 119.914 -1.006 0.000 2.769 186 V HA 0.831 4.951 4.120 0.000 0.000 0.312 186 V C -0.820 174.882 176.094 -0.654 0.000 1.058 186 V CA -0.108 61.529 62.300 -1.104 0.000 0.952 186 V CB 2.251 33.029 31.823 -1.743 0.000 1.019 186 V HN 1.108 nan 8.190 nan 0.000 0.445 187 T N 5.320 119.578 114.554 -0.493 0.000 3.008 187 T HA 0.469 4.819 4.350 0.000 0.000 0.328 187 T C -0.641 173.911 174.700 -0.247 0.000 1.020 187 T CA -0.231 61.671 62.100 -0.330 0.000 1.043 187 T CB 0.924 69.638 68.868 -0.255 0.000 1.010 187 T HN 0.934 nan 8.240 nan 0.000 0.466 188 V N 2.077 121.859 119.914 -0.221 0.000 2.975 188 V HA 0.818 4.938 4.120 0.000 0.000 0.318 188 V C -2.884 173.169 176.094 -0.069 0.000 1.077 188 V CA -3.361 58.863 62.300 -0.126 0.000 1.000 188 V CB 1.193 32.960 31.823 -0.094 0.000 1.066 188 V HN 0.371 nan 8.190 nan 0.000 0.452 189 P HA 0.145 nan 4.420 nan 0.000 0.268 189 P C 0.989 178.313 177.300 0.040 0.000 1.204 189 P CA 0.392 63.494 63.100 0.002 0.000 0.768 189 P CB 1.053 32.759 31.700 0.010 0.000 0.842 190 S N 2.830 118.557 115.700 0.045 0.000 2.407 190 S HA -0.207 4.263 4.470 0.000 0.000 0.235 190 S C 1.890 176.564 174.600 0.123 0.000 1.036 190 S CA 2.271 60.527 58.200 0.094 0.000 1.013 190 S CB -0.780 62.463 63.200 0.072 0.000 0.820 190 S HN 0.630 nan 8.310 nan 0.000 0.476 191 S N 1.784 117.532 115.700 0.081 0.000 2.363 191 S HA -0.177 4.293 4.470 0.000 0.000 0.218 191 S C 2.128 176.785 174.600 0.094 0.000 1.035 191 S CA 2.001 60.243 58.200 0.070 0.000 1.043 191 S CB -1.634 61.593 63.200 0.045 0.000 0.986 191 S HN 0.909 nan 8.310 nan 0.000 0.423 192 S N -0.286 115.472 115.700 0.097 0.000 2.461 192 S HA -0.186 4.284 4.470 0.000 0.000 0.249 192 S C 0.206 174.925 174.600 0.198 0.000 1.012 192 S CA 0.996 59.265 58.200 0.116 0.000 0.982 192 S CB -0.880 62.381 63.200 0.100 0.000 0.764 192 S HN 0.728 nan 8.310 nan 0.000 0.506 193 W N 2.652 123.954 121.300 0.003 0.000 2.529 193 W HA 0.573 5.233 4.660 0.000 0.000 0.321 193 W C -2.474 174.051 176.519 0.011 0.000 1.047 193 W CA -2.248 55.102 57.345 0.009 0.000 1.216 193 W CB 1.863 31.326 29.460 0.005 0.000 1.357 193 W HN -0.071 nan 8.180 nan 0.000 0.489 194 P HA 0.038 nan 4.420 nan 0.000 0.266 194 P C 0.657 177.815 177.300 -0.235 0.000 1.561 194 P CA 0.162 62.802 63.100 -0.767 0.000 1.089 194 P CB 0.141 31.075 31.700 -1.277 0.000 1.534 195 S N -0.676 114.956 115.700 -0.113 0.000 2.653 195 S HA -0.008 4.462 4.470 0.000 0.000 0.233 195 S C 0.470 175.073 174.600 0.006 0.000 0.970 195 S CA 0.220 58.391 58.200 -0.048 0.000 0.947 195 S CB -0.688 62.496 63.200 -0.027 0.000 0.771 195 S HN 0.260 nan 8.310 nan 0.000 0.538 196 E N 1.148 121.376 120.200 0.047 0.000 2.829 196 E HA 0.161 4.511 4.350 0.000 0.000 0.350 196 E C -0.807 175.883 176.600 0.150 0.000 1.119 196 E CA -0.255 56.196 56.400 0.086 0.000 0.764 196 E CB 1.080 30.836 29.700 0.094 0.000 1.576 196 E HN 0.243 nan 8.360 nan 0.000 0.379 197 T N 0.612 115.239 114.554 0.122 0.000 2.809 197 T HA -0.075 4.275 4.350 0.000 0.000 0.283 197 T C -0.082 174.758 174.700 0.234 0.000 1.031 197 T CA 0.455 62.658 62.100 0.172 0.000 1.135 197 T CB 0.205 69.139 68.868 0.110 0.000 1.070 197 T HN 0.098 nan 8.240 nan 0.000 0.488 198 V N 5.845 125.947 119.914 0.314 0.000 2.525 198 V HA 0.522 4.642 4.120 0.000 0.000 0.299 198 V C 0.091 176.360 176.094 0.291 0.000 1.034 198 V CA -0.765 61.717 62.300 0.303 0.000 0.863 198 V CB 2.349 34.340 31.823 0.280 0.000 0.999 198 V HN 1.101 nan 8.190 nan 0.000 0.423 199 T N 2.840 117.529 114.554 0.225 0.000 2.876 199 T HA 0.444 4.794 4.350 0.000 0.000 0.289 199 T C -0.408 174.207 174.700 -0.142 0.000 1.014 199 T CA -0.516 61.631 62.100 0.078 0.000 0.986 199 T CB 1.598 70.483 68.868 0.028 0.000 1.021 199 T HN 0.942 nan 8.240 nan 0.000 0.458 200 c N 2.853 121.198 118.600 -0.426 0.000 2.298 200 c HA 0.752 5.322 4.570 0.000 0.000 0.323 200 c C -0.394 173.396 174.090 -0.500 0.000 1.284 200 c CA -1.139 54.626 56.329 -0.941 0.000 1.577 200 c CB -1.297 40.366 42.510 -1.413 0.000 2.249 200 c HN 0.853 nan 8.230 nan 0.000 0.497 201 N N 2.549 120.989 118.700 -0.432 0.000 2.438 201 N HA 0.627 5.367 4.740 0.000 0.000 0.282 201 N C -1.022 174.342 175.510 -0.244 0.000 1.037 201 N CA -0.516 52.381 53.050 -0.255 0.000 0.942 201 N CB 1.780 40.161 38.487 -0.177 0.000 1.136 201 N HN 0.619 nan 8.380 nan 0.000 0.481 202 V N 1.005 120.808 119.914 -0.185 0.000 2.409 202 V HA 0.724 4.844 4.120 0.000 0.000 0.290 202 V C -0.428 175.591 176.094 -0.125 0.000 1.017 202 V CA -0.825 61.376 62.300 -0.164 0.000 0.841 202 V CB 1.094 32.815 31.823 -0.170 0.000 1.003 202 V HN 0.849 nan 8.190 nan 0.000 0.426 203 A N 3.362 126.115 122.820 -0.113 0.000 2.324 203 A HA 0.758 5.078 4.320 0.000 0.000 0.330 203 A C -0.455 177.083 177.584 -0.076 0.000 1.165 203 A CA -0.416 51.571 52.037 -0.083 0.000 0.813 203 A CB 0.763 19.715 19.000 -0.079 0.000 1.197 203 A HN 0.926 nan 8.150 nan 0.000 0.484 204 H N 3.936 122.905 119.070 -0.167 0.000 2.607 204 H HA 0.283 4.839 4.556 0.000 0.000 0.248 204 H C -2.442 172.812 175.328 -0.124 0.000 1.355 204 H CA -1.526 54.405 56.048 -0.195 0.000 1.524 204 H CB 1.458 31.071 29.762 -0.248 0.000 1.563 204 H HN 0.349 nan 8.280 nan 0.000 0.509 205 P HA -0.206 nan 4.420 nan 0.000 0.218 205 P C 1.449 178.662 177.300 -0.146 0.000 1.154 205 P CA 2.292 65.294 63.100 -0.163 0.000 0.872 205 P CB 0.132 31.728 31.700 -0.173 0.000 0.790 206 A N -0.578 122.060 122.820 -0.303 0.000 2.084 206 A HA -0.180 4.140 4.320 0.000 0.000 0.221 206 A C 1.965 179.591 177.584 0.069 0.000 1.161 206 A CA 2.271 54.229 52.037 -0.132 0.000 0.653 206 A CB -1.106 17.786 19.000 -0.181 0.000 0.802 206 A HN 0.395 nan 8.150 nan 0.000 0.457 207 S N -3.114 112.690 115.700 0.173 0.000 2.780 207 S HA 0.317 4.787 4.470 0.000 0.000 0.248 207 S C 0.340 174.988 174.600 0.080 0.000 1.036 207 S CA 0.670 58.958 58.200 0.147 0.000 1.061 207 S CB -0.293 63.011 63.200 0.174 0.000 1.037 207 S HN 0.779 nan 8.310 nan 0.000 0.584 208 S N 1.720 117.450 115.700 0.050 0.000 3.572 208 S HA -0.101 4.369 4.470 0.000 0.000 0.394 208 S C 0.074 174.684 174.600 0.017 0.000 0.923 208 S CA 0.914 59.124 58.200 0.017 0.000 1.291 208 S CB -2.324 60.882 63.200 0.009 0.000 0.914 208 S HN 1.370 nan 8.310 nan 0.000 0.545 209 T N -1.673 112.895 114.554 0.022 0.000 2.971 209 T HA 0.673 5.023 4.350 0.000 0.000 0.304 209 T C -1.154 173.535 174.700 -0.018 0.000 1.038 209 T CA -0.931 61.170 62.100 0.000 0.000 1.007 209 T CB 2.230 71.095 68.868 -0.006 0.000 1.055 209 T HN 0.366 nan 8.240 nan 0.000 0.451 210 K N 3.356 123.736 120.400 -0.034 0.000 2.640 210 K HA 0.568 4.888 4.320 0.000 0.000 0.245 210 K C -0.516 176.050 176.600 -0.057 0.000 0.962 210 K CA -0.813 55.443 56.287 -0.052 0.000 0.896 210 K CB 1.541 34.010 32.500 -0.050 0.000 1.147 210 K HN 0.772 nan 8.250 nan 0.000 0.445 211 V N 0.200 120.070 119.914 -0.073 0.000 2.713 211 V HA 0.588 4.708 4.120 0.000 0.000 0.307 211 V C -0.470 175.572 176.094 -0.086 0.000 1.052 211 V CA -0.477 61.781 62.300 -0.070 0.000 0.967 211 V CB 1.657 33.436 31.823 -0.072 0.000 1.019 211 V HN 0.648 nan 8.190 nan 0.000 0.459 212 D N 1.935 122.294 120.400 -0.068 0.000 2.384 212 D HA 0.652 5.292 4.640 0.000 0.000 0.250 212 D C -0.893 175.371 176.300 -0.060 0.000 1.029 212 D CA -0.440 53.514 54.000 -0.075 0.000 0.990 212 D CB 2.016 42.787 40.800 -0.048 0.000 1.175 212 D HN 0.664 nan 8.370 nan 0.000 0.532 213 K N 1.261 121.624 120.400 -0.061 0.000 2.690 213 K HA 0.084 4.404 4.320 0.000 0.000 0.305 213 K C -1.099 175.510 176.600 0.015 0.000 1.200 213 K CA -0.435 55.841 56.287 -0.019 0.000 1.071 213 K CB 0.706 33.190 32.500 -0.028 0.000 1.366 213 K HN 0.255 nan 8.250 nan 0.000 0.513 214 K N 4.339 124.772 120.400 0.056 0.000 2.436 214 K HA 0.181 4.501 4.320 0.000 0.000 0.275 214 K C -0.331 176.370 176.600 0.168 0.000 0.999 214 K CA -0.207 56.147 56.287 0.112 0.000 0.980 214 K CB 0.477 33.038 32.500 0.102 0.000 0.919 214 K HN 0.483 nan 8.250 nan 0.000 0.484 215 I N 6.337 127.064 120.570 0.262 0.000 2.330 215 I HA 0.138 4.308 4.170 0.000 0.000 0.286 215 I C 0.036 176.457 176.117 0.507 0.000 1.025 215 I CA -0.585 60.915 61.300 0.335 0.000 1.197 215 I CB 0.570 38.764 38.000 0.322 0.000 1.358 215 I HN 0.401 nan 8.210 nan 0.000 0.467 216 V N 5.998 126.142 119.914 0.383 0.000 2.960 216 V HA 0.764 4.884 4.120 0.000 0.000 0.315 216 V C -2.438 173.839 176.094 0.304 0.000 1.087 216 V CA -1.938 60.540 62.300 0.296 0.000 0.982 216 V CB 1.642 33.524 31.823 0.099 0.000 1.039 216 V HN 0.517 nan 8.190 nan 0.000 0.437 217 P HA 0.256 nan 4.420 nan 0.000 0.272 217 P C -0.713 176.645 177.300 0.097 0.000 1.240 217 P CA -0.391 62.790 63.100 0.136 0.000 0.791 217 P CB 0.530 32.173 31.700 -0.095 0.000 0.978 218 R N 1.426 121.989 120.500 0.104 0.000 2.370 218 R HA 0.093 4.433 4.340 0.000 0.000 0.309 218 R C 0.598 176.919 176.300 0.036 0.000 1.059 218 R CA 0.023 56.164 56.100 0.069 0.000 0.981 218 R CB -0.443 29.898 30.300 0.068 0.000 0.972 218 R HN 0.621 nan 8.270 nan 0.000 0.437 219 D N 0.000 120.416 120.400 0.026 0.000 6.856 219 D HA 0.000 4.640 4.640 0.000 0.000 0.175 219 D CA 0.000 54.007 54.000 0.011 0.000 0.868 219 D CB 0.000 40.807 40.800 0.011 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683