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 2hfe_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 0.000 175.995 176.000 -0.008 0.000 1.003 1 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 1 Q CB 0.000 28.723 28.738 -0.024 0.000 1.108 2 V N 2.791 122.704 119.914 -0.002 0.000 2.814 2 V HA -0.210 3.910 4.120 0.000 0.000 0.298 2 V C 1.469 177.559 176.094 -0.006 0.000 1.195 2 V CA 1.426 63.728 62.300 0.005 0.000 1.323 2 V CB -0.236 31.590 31.823 0.005 0.000 0.842 2 V HN 0.717 nan 8.190 nan 0.000 0.494 3 Q N 3.163 122.964 119.800 0.002 0.000 2.349 3 Q HA 0.179 4.519 4.340 0.000 0.000 0.209 3 Q C -0.397 175.583 176.000 -0.033 0.000 0.920 3 Q CA 0.426 56.220 55.803 -0.015 0.000 0.901 3 Q CB 0.522 29.262 28.738 0.002 0.000 1.021 3 Q HN 0.503 nan 8.270 nan 0.000 0.519 4 L N 1.788 122.998 121.223 -0.022 0.000 2.372 4 L HA 0.289 4.629 4.340 0.000 0.000 0.273 4 L C -0.811 176.047 176.870 -0.021 0.000 0.989 4 L CA -0.007 54.805 54.840 -0.046 0.000 0.841 4 L CB 1.920 43.938 42.059 -0.069 0.000 1.225 4 L HN -0.037 nan 8.230 nan 0.000 0.414 5 Q N 3.792 123.575 119.800 -0.028 0.000 2.340 5 Q HA 0.533 4.873 4.340 0.000 0.000 0.259 5 Q C -0.954 175.049 176.000 0.006 0.000 0.964 5 Q CA -0.411 55.388 55.803 -0.006 0.000 0.900 5 Q CB 1.960 30.692 28.738 -0.009 0.000 1.228 5 Q HN 0.529 nan 8.270 nan 0.000 0.449 6 Q N 2.314 122.130 119.800 0.028 0.000 2.387 6 Q HA 0.511 4.851 4.340 0.000 0.000 0.273 6 Q C -2.423 173.602 176.000 0.041 0.000 1.089 6 Q CA -2.241 53.593 55.803 0.053 0.000 0.824 6 Q CB 1.436 30.223 28.738 0.082 0.000 1.367 6 Q HN 0.370 nan 8.270 nan 0.000 0.443 7 P HA -0.027 nan 4.420 nan 0.000 0.267 7 P C 0.450 177.751 177.300 0.001 0.000 1.200 7 P CA 0.195 63.305 63.100 0.017 0.000 0.772 7 P CB 0.568 32.281 31.700 0.022 0.000 0.855 8 G N 0.841 109.623 108.800 -0.030 0.000 2.448 8 G HA2 0.274 4.234 3.960 0.000 0.000 0.218 8 G HA3 0.274 4.234 3.960 0.000 0.000 0.218 8 G C 0.292 175.150 174.900 -0.070 0.000 1.135 8 G CA 0.897 45.965 45.100 -0.053 0.000 0.784 8 G HN 0.807 nan 8.290 nan 0.000 0.543 9 A N -1.152 121.624 122.820 -0.073 0.000 2.601 9 A HA 0.704 5.024 4.320 0.000 0.000 0.291 9 A C -1.791 175.756 177.584 -0.062 0.000 1.075 9 A CA -0.662 51.326 52.037 -0.081 0.000 0.671 9 A CB 1.429 20.344 19.000 -0.143 0.000 1.277 9 A HN -0.012 nan 8.150 nan 0.000 0.417 10 E N 0.013 120.184 120.200 -0.050 0.000 2.321 10 E HA 0.456 4.806 4.350 0.000 0.000 0.281 10 E C -1.983 174.601 176.600 -0.027 0.000 0.910 10 E CA -0.554 55.826 56.400 -0.035 0.000 0.770 10 E CB 2.237 31.919 29.700 -0.030 0.000 1.225 10 E HN 0.592 nan 8.360 nan 0.000 0.417 11 L N 2.600 123.818 121.223 -0.009 0.000 2.307 11 L HA 0.568 4.908 4.340 0.000 0.000 0.284 11 L C -1.270 175.622 176.870 0.037 0.000 1.023 11 L CA -0.659 54.195 54.840 0.024 0.000 0.810 11 L CB 1.588 43.685 42.059 0.064 0.000 1.231 11 L HN 0.313 nan 8.230 nan 0.000 0.423 12 V N 4.097 124.040 119.914 0.048 0.000 2.841 12 V HA 0.506 4.626 4.120 0.000 0.000 0.310 12 V C -0.401 175.727 176.094 0.056 0.000 1.090 12 V CA -1.084 61.237 62.300 0.035 0.000 0.930 12 V CB 1.944 33.772 31.823 0.008 0.000 1.014 12 V HN 0.652 nan 8.190 nan 0.000 0.425 13 K N 4.173 124.600 120.400 0.044 0.000 2.144 13 K HA 0.424 4.744 4.320 0.000 0.000 0.270 13 K C -2.545 174.074 176.600 0.031 0.000 1.005 13 K CA -1.658 54.656 56.287 0.045 0.000 0.932 13 K CB 0.928 33.448 32.500 0.033 0.000 1.021 13 K HN 0.429 nan 8.250 nan 0.000 0.462 14 P HA -0.143 nan 4.420 nan 0.000 0.262 14 P C 0.616 177.923 177.300 0.012 0.000 1.182 14 P CA 0.979 64.093 63.100 0.024 0.000 0.761 14 P CB 0.543 32.258 31.700 0.025 0.000 0.795 15 G N 1.773 110.576 108.800 0.006 0.000 2.268 15 G HA2 -0.218 3.742 3.960 0.000 0.000 0.240 15 G HA3 -0.218 3.742 3.960 0.000 0.000 0.240 15 G C 0.468 175.362 174.900 -0.011 0.000 1.010 15 G CA 0.229 45.327 45.100 -0.003 0.000 0.618 15 G HN 0.882 nan 8.290 nan 0.000 0.516 16 A N -0.161 122.655 122.820 -0.008 0.000 2.267 16 A HA 0.805 5.125 4.320 0.000 0.000 0.271 16 A C 0.626 178.192 177.584 -0.031 0.000 1.131 16 A CA 1.070 53.097 52.037 -0.017 0.000 0.818 16 A CB 0.619 19.613 19.000 -0.009 0.000 1.118 16 A HN 1.177 nan 8.150 nan 0.000 0.501 17 S N -1.843 113.831 115.700 -0.042 0.000 2.542 17 S HA 0.620 5.090 4.470 0.000 0.000 0.293 17 S C -0.968 173.589 174.600 -0.071 0.000 1.089 17 S CA -0.467 57.695 58.200 -0.063 0.000 0.961 17 S CB 1.641 64.800 63.200 -0.069 0.000 1.062 17 S HN 1.230 nan 8.310 nan 0.000 0.483 18 V N 2.112 121.968 119.914 -0.097 0.000 2.962 18 V HA 0.720 4.840 4.120 0.000 0.000 0.313 18 V C -1.484 174.529 176.094 -0.135 0.000 1.099 18 V CA -0.805 61.434 62.300 -0.101 0.000 0.971 18 V CB 2.086 33.850 31.823 -0.097 0.000 1.028 18 V HN 0.849 nan 8.190 nan 0.000 0.430 19 K N 5.700 126.031 120.400 -0.114 0.000 2.483 19 K HA 0.599 4.919 4.320 0.000 0.000 0.256 19 K C -1.259 175.300 176.600 -0.069 0.000 0.961 19 K CA -0.625 55.591 56.287 -0.118 0.000 0.873 19 K CB 1.129 33.562 32.500 -0.112 0.000 1.107 19 K HN 0.735 nan 8.250 nan 0.000 0.432 20 L N 2.593 123.741 121.223 -0.125 0.000 2.399 20 L HA 0.425 4.765 4.340 0.000 0.000 0.266 20 L C 0.422 177.364 176.870 0.120 0.000 1.114 20 L CA -0.705 54.112 54.840 -0.037 0.000 0.804 20 L CB 1.408 43.396 42.059 -0.118 0.000 1.146 20 L HN 0.699 nan 8.230 nan 0.000 0.451 21 S N 0.281 116.115 115.700 0.224 0.000 2.638 21 S HA 0.676 5.146 4.470 0.000 0.000 0.302 21 S C -0.854 173.875 174.600 0.216 0.000 1.096 21 S CA -0.803 57.537 58.200 0.234 0.000 0.953 21 S CB 2.070 65.416 63.200 0.243 0.000 1.107 21 S HN 0.770 nan 8.310 nan 0.000 0.503 22 c N 2.446 121.075 118.600 0.049 0.000 2.789 22 c HA 0.565 5.135 4.570 0.000 0.000 0.367 22 c C -1.009 173.007 174.090 -0.124 0.000 1.062 22 c CA -0.538 55.777 56.329 -0.023 0.000 1.297 22 c CB 0.317 42.755 42.510 -0.119 0.000 1.794 22 c HN 0.957 nan 8.230 nan 0.000 0.474 23 K N 3.906 124.252 120.400 -0.089 0.000 2.248 23 K HA 0.670 4.990 4.320 0.000 0.000 0.281 23 K C 0.005 176.550 176.600 -0.091 0.000 1.054 23 K CA 0.114 56.344 56.287 -0.096 0.000 0.903 23 K CB 1.583 34.051 32.500 -0.053 0.000 1.077 23 K HN 0.883 nan 8.250 nan 0.000 0.474 24 A N 2.598 125.355 122.820 -0.105 0.000 2.312 24 A HA 0.580 4.900 4.320 0.000 0.000 0.326 24 A C -0.214 177.318 177.584 -0.087 0.000 1.172 24 A CA -0.469 51.510 52.037 -0.097 0.000 0.821 24 A CB 0.843 19.776 19.000 -0.111 0.000 1.166 24 A HN 0.781 nan 8.150 nan 0.000 0.493 25 S N 0.712 116.364 115.700 -0.081 0.000 2.732 25 S HA 0.946 5.416 4.470 0.000 0.000 0.293 25 S C 0.305 174.841 174.600 -0.107 0.000 1.159 25 S CA 0.061 58.207 58.200 -0.091 0.000 0.847 25 S CB 0.925 64.079 63.200 -0.077 0.000 1.169 25 S HN 2.759 nan 8.310 nan 0.000 0.501 26 G N -0.211 108.498 108.800 -0.151 0.000 2.725 26 G HA2 -0.136 3.824 3.960 0.000 0.000 0.220 26 G HA3 -0.136 3.824 3.960 0.000 0.000 0.220 26 G C -0.861 173.890 174.900 -0.248 0.000 1.357 26 G CA -0.483 44.487 45.100 -0.216 0.000 0.866 26 G HN 1.044 nan 8.290 nan 0.000 0.548 27 Y N 1.449 121.638 120.300 -0.186 0.000 2.721 27 Y HA 0.358 4.908 4.550 0.000 0.000 0.329 27 Y C 1.588 177.150 175.900 -0.563 0.000 1.211 27 Y CA 1.018 58.880 58.100 -0.397 0.000 1.512 27 Y CB 0.572 38.787 38.460 -0.409 0.000 1.249 27 Y HN 0.727 nan 8.280 nan 0.000 0.549 28 T N 1.435 115.697 114.554 -0.487 0.000 2.824 28 T HA 0.731 5.081 4.350 0.000 0.000 0.282 28 T C -0.929 173.442 174.700 -0.548 0.000 0.993 28 T CA -0.885 60.970 62.100 -0.409 0.000 0.967 28 T CB 1.090 69.843 68.868 -0.193 0.000 0.960 28 T HN 0.253 nan 8.240 nan 0.000 0.441 29 F N 0.106 120.073 119.950 0.028 0.000 2.611 29 F HA 0.582 5.109 4.527 0.000 0.000 0.324 29 F C 1.817 177.610 175.800 -0.012 0.000 1.061 29 F CA -1.478 56.530 58.000 0.012 0.000 0.954 29 F CB 1.645 40.651 39.000 0.011 0.000 1.301 29 F HN 0.607 nan 8.300 nan 0.000 0.482 30 T N -0.572 114.108 114.554 0.210 0.000 3.007 30 T HA -0.102 4.248 4.350 0.000 0.000 0.270 30 T C 1.368 176.095 174.700 0.046 0.000 1.107 30 T CA 1.799 63.949 62.100 0.083 0.000 1.118 30 T CB -0.349 68.561 68.868 0.070 0.000 0.889 30 T HN 0.526 nan 8.240 nan 0.000 0.506 31 S N 0.322 116.088 115.700 0.110 0.000 2.614 31 S HA 0.226 4.697 4.470 0.000 0.000 0.230 31 S C -0.194 174.509 174.600 0.172 0.000 0.952 31 S CA -0.743 57.527 58.200 0.117 0.000 0.949 31 S CB 0.047 63.313 63.200 0.110 0.000 0.786 31 S HN 0.289 nan 8.310 nan 0.000 0.478 32 D N 1.456 121.912 120.400 0.094 0.000 2.255 32 D HA 0.390 5.030 4.640 0.000 0.000 0.249 32 D C -0.919 175.386 176.300 0.009 0.000 1.078 32 D CA 0.009 54.082 54.000 0.121 0.000 0.896 32 D CB 0.672 41.510 40.800 0.062 0.000 1.194 32 D HN 0.392 nan 8.370 nan 0.000 0.429 33 W N 1.207 122.524 121.300 0.028 0.000 2.736 33 W HA 0.429 5.089 4.660 0.000 0.000 0.335 33 W C -0.447 176.041 176.519 -0.052 0.000 1.059 33 W CA -0.723 56.612 57.345 -0.017 0.000 1.226 33 W CB 1.213 30.684 29.460 0.019 0.000 1.416 33 W HN 0.046 nan 8.180 nan 0.000 0.505 34 I N 3.866 124.458 120.570 0.037 0.000 2.362 34 I HA 0.242 4.412 4.170 0.000 0.000 0.289 34 I C 0.130 176.098 176.117 -0.248 0.000 0.994 34 I CA -0.952 60.268 61.300 -0.133 0.000 1.158 34 I CB 0.483 38.386 38.000 -0.163 0.000 1.315 34 I HN 0.444 nan 8.210 nan 0.000 0.451 35 H N 4.320 123.152 119.070 -0.397 0.000 2.567 35 H HA 0.366 4.922 4.556 0.000 0.000 0.345 35 H C -1.326 173.616 175.328 -0.643 0.000 1.169 35 H CA -0.409 55.427 56.048 -0.353 0.000 1.227 35 H CB 2.101 31.585 29.762 -0.462 0.000 1.607 35 H HN 0.478 nan 8.280 nan 0.000 0.534 36 W N 1.119 122.327 121.300 -0.154 0.000 2.656 36 W HA 0.453 5.113 4.660 0.000 0.000 0.327 36 W C -0.945 175.551 176.519 -0.039 0.000 1.041 36 W CA -0.495 56.803 57.345 -0.078 0.000 1.229 36 W CB 1.620 31.033 29.460 -0.078 0.000 1.397 36 W HN 0.146 nan 8.180 nan 0.000 0.479 37 V N 3.246 123.367 119.914 0.345 0.000 2.656 37 V HA 0.451 4.571 4.120 0.000 0.000 0.307 37 V C -0.447 175.879 176.094 0.388 0.000 1.051 37 V CA -1.539 61.002 62.300 0.403 0.000 0.893 37 V CB 1.760 33.928 31.823 0.575 0.000 0.999 37 V HN 0.423 nan 8.190 nan 0.000 0.426 38 K N 3.810 124.355 120.400 0.242 0.000 2.274 38 K HA 0.640 4.960 4.320 0.000 0.000 0.262 38 K C -0.816 175.794 176.600 0.016 0.000 0.961 38 K CA -0.531 55.731 56.287 -0.042 0.000 0.833 38 K CB 1.660 34.093 32.500 -0.112 0.000 1.102 38 K HN 0.780 nan 8.250 nan 0.000 0.436 39 Q N 4.299 124.055 119.800 -0.075 0.000 2.310 39 Q HA 0.311 4.651 4.340 0.000 0.000 0.270 39 Q C -1.222 174.722 176.000 -0.093 0.000 1.025 39 Q CA -0.794 55.020 55.803 0.018 0.000 0.772 39 Q CB 1.457 30.301 28.738 0.176 0.000 1.253 39 Q HN 0.590 nan 8.270 nan 0.000 0.450 40 R N 3.366 123.816 120.500 -0.083 0.000 2.500 40 R HA 0.441 4.781 4.340 0.000 0.000 0.277 40 R C -2.320 173.896 176.300 -0.140 0.000 1.026 40 R CA -2.015 53.987 56.100 -0.164 0.000 1.058 40 R CB 0.683 30.820 30.300 -0.271 0.000 1.078 40 R HN 0.511 nan 8.270 nan 0.000 0.509 41 P HA -0.104 nan 4.420 nan 0.000 0.260 41 P C 0.664 177.962 177.300 -0.004 0.000 1.172 41 P CA 1.073 64.138 63.100 -0.059 0.000 0.760 41 P CB 0.404 32.076 31.700 -0.046 0.000 0.773 42 G N 2.062 110.912 108.800 0.083 0.000 2.550 42 G HA2 -0.261 3.699 3.960 0.000 0.000 0.233 42 G HA3 -0.261 3.699 3.960 0.000 0.000 0.233 42 G C 0.475 175.536 174.900 0.268 0.000 1.170 42 G CA 0.153 45.359 45.100 0.177 0.000 0.693 42 G HN 0.703 nan 8.290 nan 0.000 0.512 43 H N 0.856 119.941 119.070 0.025 0.000 2.309 43 H HA 0.467 5.023 4.556 0.000 0.000 0.341 43 H C 1.458 176.807 175.328 0.036 0.000 1.677 43 H CA -0.708 55.358 56.048 0.030 0.000 1.440 43 H CB 0.272 30.054 29.762 0.034 0.000 1.693 43 H HN 0.524 nan 8.280 nan 0.000 0.608 44 G N -0.384 108.535 108.800 0.198 0.000 2.531 44 G HA2 0.407 4.367 3.960 0.000 0.000 0.281 44 G HA3 0.407 4.367 3.960 0.000 0.000 0.281 44 G C -0.580 174.410 174.900 0.149 0.000 1.382 44 G CA -0.793 44.384 45.100 0.129 0.000 1.045 44 G HN 0.340 nan 8.290 nan 0.000 0.533 45 L N 0.196 121.510 121.223 0.151 0.000 2.305 45 L HA 0.408 4.748 4.340 0.000 0.000 0.281 45 L C 0.198 177.214 176.870 0.244 0.000 1.085 45 L CA -0.216 54.755 54.840 0.219 0.000 0.813 45 L CB 1.291 43.493 42.059 0.240 0.000 1.157 45 L HN 0.559 nan 8.230 nan 0.000 0.436 46 E N 3.058 123.419 120.200 0.269 0.000 2.185 46 E HA 0.138 4.488 4.350 0.000 0.000 0.261 46 E C -1.442 175.377 176.600 0.366 0.000 0.879 46 E CA -0.815 55.752 56.400 0.279 0.000 0.756 46 E CB 1.208 31.029 29.700 0.201 0.000 1.152 46 E HN 0.493 nan 8.360 nan 0.000 0.416 47 W N 6.478 127.918 121.300 0.233 0.000 2.253 47 W HA 0.218 4.878 4.660 0.000 0.000 0.322 47 W C -0.092 176.579 176.519 0.253 0.000 1.342 47 W CA -0.020 57.486 57.345 0.269 0.000 1.218 47 W CB 0.529 30.143 29.460 0.257 0.000 1.205 47 W HN 0.662 nan 8.180 nan 0.000 0.551 48 I N 4.312 124.638 120.570 -0.408 0.000 2.947 48 I HA 0.408 4.578 4.170 0.000 0.000 0.263 48 I C 1.366 177.016 176.117 -0.779 0.000 1.130 48 I CA 0.621 61.724 61.300 -0.328 0.000 1.448 48 I CB -0.293 37.687 38.000 -0.034 0.000 1.222 48 I HN 0.550 nan 8.210 nan 0.000 0.453 49 G N 0.786 108.814 108.800 -1.287 0.000 2.342 49 G HA2 0.462 4.422 3.960 0.000 0.000 0.297 49 G HA3 0.462 4.422 3.960 0.000 0.000 0.297 49 G C -1.920 172.623 174.900 -0.595 0.000 1.313 49 G CA -0.479 43.931 45.100 -1.150 0.000 0.830 49 G HN 0.204 nan 8.290 nan 0.000 0.506 50 E N -1.550 118.500 120.200 -0.249 0.000 2.430 50 E HA 0.757 5.107 4.350 0.000 0.000 0.279 50 E C -1.796 174.833 176.600 0.049 0.000 1.003 50 E CA -1.006 55.345 56.400 -0.081 0.000 0.801 50 E CB 2.751 32.411 29.700 -0.067 0.000 1.313 50 E HN 0.858 nan 8.360 nan 0.000 0.459 51 I N 1.134 121.780 120.570 0.127 0.000 2.827 51 I HA 0.489 4.659 4.170 0.000 0.000 0.298 51 I C -1.738 174.282 176.117 -0.162 0.000 1.235 51 I CA -1.155 60.174 61.300 0.047 0.000 1.021 51 I CB 2.192 40.206 38.000 0.022 0.000 1.259 51 I HN 0.770 nan 8.210 nan 0.000 0.427 52 I N 8.692 128.929 120.570 -0.555 0.000 2.371 52 I HA 0.450 4.620 4.170 0.000 0.000 0.282 52 I C -2.051 173.821 176.117 -0.408 0.000 1.031 52 I CA -2.330 58.401 61.300 -0.949 0.000 1.180 52 I CB 1.753 38.677 38.000 -1.793 0.000 1.336 52 I HN 0.463 nan 8.210 nan 0.000 0.467 53 P HA -0.211 nan 4.420 nan 0.000 0.215 53 P C 1.706 178.935 177.300 -0.119 0.000 1.157 53 P CA 1.793 64.805 63.100 -0.145 0.000 0.874 53 P CB 0.112 31.740 31.700 -0.119 0.000 0.790 54 S N -2.722 112.903 115.700 -0.125 0.000 2.462 54 S HA -0.226 4.244 4.470 0.000 0.000 0.243 54 S C 1.828 176.420 174.600 -0.015 0.000 1.003 54 S CA 1.234 59.397 58.200 -0.062 0.000 0.970 54 S CB -1.232 61.943 63.200 -0.042 0.000 0.762 54 S HN 0.240 nan 8.310 nan 0.000 0.510 55 Y N 0.515 120.715 120.300 -0.167 0.000 2.512 55 Y HA 0.435 4.985 4.550 0.000 0.000 0.268 55 Y C 1.575 177.415 175.900 -0.100 0.000 1.102 55 Y CA 0.370 58.398 58.100 -0.121 0.000 1.261 55 Y CB 0.660 39.041 38.460 -0.132 0.000 1.250 55 Y HN 0.341 nan 8.280 nan 0.000 0.506 56 G N 1.652 110.430 108.800 -0.037 0.000 2.157 56 G HA2 -0.322 3.638 3.960 0.000 0.000 0.248 56 G HA3 -0.322 3.638 3.960 0.000 0.000 0.248 56 G C 0.294 175.223 174.900 0.048 0.000 0.979 56 G CA 0.194 45.270 45.100 -0.040 0.000 0.650 56 G HN 0.447 nan 8.290 nan 0.000 0.529 57 R N 0.449 121.035 120.500 0.142 0.000 2.404 57 R HA 0.728 5.068 4.340 0.000 0.000 0.291 57 R C 0.152 176.517 176.300 0.108 0.000 1.025 57 R CA 0.326 56.529 56.100 0.172 0.000 0.991 57 R CB 0.849 31.305 30.300 0.259 0.000 1.053 57 R HN 0.758 nan 8.270 nan 0.000 0.479 58 A N 3.933 126.822 122.820 0.114 0.000 2.401 58 A HA 0.546 4.866 4.320 0.000 0.000 0.310 58 A C -1.391 176.144 177.584 -0.082 0.000 1.075 58 A CA -1.014 51.020 52.037 -0.004 0.000 0.746 58 A CB 1.475 20.410 19.000 -0.109 0.000 1.277 58 A HN 0.840 nan 8.150 nan 0.000 0.425 59 N N -0.073 118.505 118.700 -0.202 0.000 2.328 59 N HA 0.658 5.398 4.740 0.000 0.000 0.299 59 N C -1.759 173.479 175.510 -0.454 0.000 1.179 59 N CA -0.063 52.922 53.050 -0.109 0.000 0.793 59 N CB 1.551 40.129 38.487 0.152 0.000 1.366 59 N HN 0.582 nan 8.380 nan 0.000 0.493 60 Y N -0.572 119.828 120.300 0.166 0.000 2.536 60 Y HA 0.279 4.829 4.550 0.000 0.000 0.347 60 Y C 0.513 176.535 175.900 0.203 0.000 1.000 60 Y CA -1.102 57.036 58.100 0.063 0.000 1.051 60 Y CB 1.109 39.583 38.460 0.024 0.000 1.259 60 Y HN 0.401 nan 8.280 nan 0.000 0.468 61 N N 2.120 120.990 118.700 0.282 0.000 2.434 61 N HA -0.041 4.699 4.740 0.000 0.000 0.268 61 N C 0.315 175.993 175.510 0.281 0.000 1.256 61 N CA 0.547 53.846 53.050 0.414 0.000 0.914 61 N CB 0.561 39.253 38.487 0.341 0.000 1.088 61 N HN 0.820 nan 8.380 nan 0.000 0.478 62 E N 2.735 123.087 120.200 0.253 0.000 2.358 62 E HA -0.053 4.297 4.350 0.000 0.000 0.195 62 E C 0.694 177.375 176.600 0.135 0.000 1.010 62 E CA 0.596 57.099 56.400 0.172 0.000 0.856 62 E CB 0.285 30.073 29.700 0.147 0.000 0.795 62 E HN 0.636 nan 8.360 nan 0.000 0.504 63 K N 1.026 121.515 120.400 0.149 0.000 2.486 63 K HA 0.079 4.399 4.320 0.000 0.000 0.194 63 K C 1.170 177.835 176.600 0.109 0.000 1.033 63 K CA 0.444 56.802 56.287 0.119 0.000 1.004 63 K CB -0.016 32.557 32.500 0.122 0.000 0.798 63 K HN 0.264 nan 8.250 nan 0.000 0.495 64 I N -1.395 119.246 120.570 0.118 0.000 3.002 64 I HA 0.203 4.373 4.170 0.000 0.000 0.310 64 I C -0.476 175.686 176.117 0.075 0.000 1.087 64 I CA -1.407 59.952 61.300 0.098 0.000 1.017 64 I CB 1.671 39.739 38.000 0.113 0.000 1.226 64 I HN -0.169 nan 8.210 nan 0.000 0.443 65 Q N 2.792 122.626 119.800 0.056 0.000 2.361 65 Q HA 0.081 4.421 4.340 0.000 0.000 0.276 65 Q C -0.724 175.285 176.000 0.015 0.000 1.022 65 Q CA -0.128 55.693 55.803 0.030 0.000 0.898 65 Q CB 0.827 29.580 28.738 0.024 0.000 1.246 65 Q HN 0.678 nan 8.270 nan 0.000 0.410 66 K N 2.667 123.053 120.400 -0.024 0.000 2.127 66 K HA 0.036 4.356 4.320 0.000 0.000 0.261 66 K C 0.304 176.847 176.600 -0.096 0.000 1.129 66 K CA -0.207 56.032 56.287 -0.080 0.000 0.993 66 K CB 0.323 32.723 32.500 -0.167 0.000 1.410 66 K HN 0.333 nan 8.250 nan 0.000 0.380 67 K N 1.066 121.429 120.400 -0.062 0.000 2.379 67 K HA 0.100 4.420 4.320 0.000 0.000 0.194 67 K C 0.229 176.760 176.600 -0.116 0.000 1.031 67 K CA 0.127 56.371 56.287 -0.072 0.000 1.037 67 K CB 0.785 33.266 32.500 -0.032 0.000 0.824 67 K HN 0.509 nan 8.250 nan 0.000 0.516 68 A N 0.705 123.451 122.820 -0.124 0.000 2.337 68 A HA 0.642 4.962 4.320 0.000 0.000 0.331 68 A C -0.619 176.882 177.584 -0.139 0.000 1.137 68 A CA -0.316 51.642 52.037 -0.131 0.000 0.807 68 A CB 1.207 20.158 19.000 -0.083 0.000 1.250 68 A HN 0.014 nan 8.150 nan 0.000 0.468 69 T N 2.190 116.694 114.554 -0.082 0.000 2.937 69 T HA 0.507 4.857 4.350 0.000 0.000 0.297 69 T C -0.716 174.007 174.700 0.038 0.000 0.991 69 T CA -0.186 61.912 62.100 -0.003 0.000 0.990 69 T CB 0.539 69.366 68.868 -0.069 0.000 0.991 69 T HN 0.490 nan 8.240 nan 0.000 0.440 70 L N 3.418 124.743 121.223 0.170 0.000 2.334 70 L HA 0.852 5.192 4.340 0.000 0.000 0.275 70 L C 0.594 177.521 176.870 0.094 0.000 1.036 70 L CA -0.841 54.032 54.840 0.054 0.000 0.807 70 L CB 1.764 43.838 42.059 0.025 0.000 1.231 70 L HN 0.760 nan 8.230 nan 0.000 0.438 71 T N -0.843 113.783 114.554 0.119 0.000 2.843 71 T HA 0.873 5.223 4.350 0.000 0.000 0.302 71 T C -0.843 173.976 174.700 0.198 0.000 1.232 71 T CA -0.762 61.428 62.100 0.149 0.000 1.009 71 T CB 2.247 71.207 68.868 0.153 0.000 1.254 71 T HN 0.784 nan 8.240 nan 0.000 0.504 72 A N 0.450 123.362 122.820 0.153 0.000 2.527 72 A HA 0.808 5.128 4.320 0.000 0.000 0.293 72 A C -1.589 176.075 177.584 0.134 0.000 1.117 72 A CA -0.688 51.400 52.037 0.084 0.000 0.723 72 A CB 1.873 20.870 19.000 -0.006 0.000 1.313 72 A HN 0.905 nan 8.150 nan 0.000 0.411 73 D N 0.510 120.961 120.400 0.085 0.000 2.469 73 D HA 0.287 4.927 4.640 0.000 0.000 0.251 73 D C 0.376 176.690 176.300 0.024 0.000 1.173 73 D CA -0.318 53.752 54.000 0.117 0.000 0.882 73 D CB 1.244 42.199 40.800 0.258 0.000 1.129 73 D HN 0.529 nan 8.370 nan 0.000 0.549 74 K N 0.809 121.212 120.400 0.005 0.000 2.026 74 K HA -0.142 4.178 4.320 0.000 0.000 0.208 74 K C 2.071 178.663 176.600 -0.014 0.000 1.048 74 K CA 1.652 57.929 56.287 -0.018 0.000 0.929 74 K CB 0.084 32.570 32.500 -0.023 0.000 0.713 74 K HN 0.395 nan 8.250 nan 0.000 0.439 75 S N 1.113 116.814 115.700 0.000 0.000 2.359 75 S HA -0.154 4.316 4.470 0.000 0.000 0.224 75 S C 2.012 176.611 174.600 -0.001 0.000 1.035 75 S CA 1.656 59.855 58.200 -0.000 0.000 1.018 75 S CB -0.518 62.686 63.200 0.007 0.000 0.876 75 S HN 0.312 nan 8.310 nan 0.000 0.448 76 S N 0.341 116.049 115.700 0.015 0.000 2.605 76 S HA 0.334 4.804 4.470 0.000 0.000 0.217 76 S C 0.600 175.183 174.600 -0.028 0.000 0.958 76 S CA 0.209 58.415 58.200 0.011 0.000 0.919 76 S CB -0.483 62.753 63.200 0.059 0.000 0.780 76 S HN 0.381 nan 8.310 nan 0.000 0.507 77 S N 1.189 116.860 115.700 -0.047 0.000 3.486 77 S HA -0.131 4.339 4.470 0.000 0.000 0.371 77 S C -0.022 174.500 174.600 -0.131 0.000 1.001 77 S CA 1.050 59.201 58.200 -0.082 0.000 1.164 77 S CB -1.861 61.292 63.200 -0.079 0.000 0.911 77 S HN 0.810 nan 8.310 nan 0.000 0.472 78 T N 1.350 115.792 114.554 -0.187 0.000 2.861 78 T HA 0.712 5.062 4.350 0.000 0.000 0.287 78 T C -0.072 174.259 174.700 -0.616 0.000 1.003 78 T CA 0.026 61.889 62.100 -0.396 0.000 0.977 78 T CB 1.906 70.487 68.868 -0.478 0.000 0.996 78 T HN 0.464 nan 8.240 nan 0.000 0.448 79 A N 2.869 125.371 122.820 -0.530 0.000 2.324 79 A HA 0.900 5.220 4.320 0.000 0.000 0.330 79 A C -1.109 176.236 177.584 -0.399 0.000 1.165 79 A CA -0.633 51.216 52.037 -0.314 0.000 0.813 79 A CB 0.439 19.439 19.000 0.001 0.000 1.197 79 A HN 0.726 nan 8.150 nan 0.000 0.484 80 F N 0.572 120.610 119.950 0.147 0.000 2.561 80 F HA 0.680 5.207 4.527 0.000 0.000 0.321 80 F C 0.090 175.757 175.800 -0.223 0.000 1.065 80 F CA -0.612 57.394 58.000 0.009 0.000 0.934 80 F CB 2.396 41.371 39.000 -0.040 0.000 1.215 80 F HN 0.517 nan 8.300 nan 0.000 0.471 81 M N 3.058 122.447 119.600 -0.353 0.000 2.093 81 M HA 0.366 4.846 4.480 0.000 0.000 0.297 81 M C -1.343 174.714 176.300 -0.404 0.000 0.938 81 M CA -0.794 54.106 55.300 -0.666 0.000 0.920 81 M CB 1.412 33.094 32.600 -1.530 0.000 1.517 81 M HN 0.690 nan 8.290 nan 0.000 0.427 82 Q N 5.121 124.766 119.800 -0.258 0.000 2.337 82 Q HA 0.479 4.819 4.340 0.000 0.000 0.255 82 Q C -2.017 173.851 176.000 -0.221 0.000 0.997 82 Q CA 0.040 55.721 55.803 -0.204 0.000 0.925 82 Q CB 0.649 29.303 28.738 -0.141 0.000 1.212 82 Q HN 0.846 nan 8.270 nan 0.000 0.436 83 L N 3.513 124.590 121.223 -0.243 0.000 2.275 83 L HA 0.573 4.913 4.340 0.000 0.000 0.288 83 L C -0.239 176.541 176.870 -0.150 0.000 1.046 83 L CA -0.551 54.156 54.840 -0.223 0.000 0.805 83 L CB 1.450 43.328 42.059 -0.302 0.000 1.193 83 L HN 0.826 nan 8.230 nan 0.000 0.426 84 S N 0.383 116.014 115.700 -0.115 0.000 2.548 84 S HA 0.552 5.022 4.470 0.000 0.000 0.286 84 S C -0.087 174.477 174.600 -0.060 0.000 1.098 84 S CA -0.657 57.492 58.200 -0.085 0.000 0.930 84 S CB 1.886 65.036 63.200 -0.084 0.000 1.070 84 S HN 0.565 nan 8.310 nan 0.000 0.480 85 S N 0.874 116.547 115.700 -0.045 0.000 3.711 85 S HA -0.114 4.356 4.470 0.000 0.000 0.374 85 S C 0.190 174.779 174.600 -0.018 0.000 0.969 85 S CA 0.378 58.561 58.200 -0.029 0.000 1.198 85 S CB -2.099 61.084 63.200 -0.028 0.000 0.903 85 S HN 0.693 nan 8.310 nan 0.000 0.493 86 L N 0.916 122.129 121.223 -0.015 0.000 2.472 86 L HA 0.609 4.949 4.340 0.000 0.000 0.260 86 L C 1.160 178.041 176.870 0.017 0.000 1.209 86 L CA 0.076 54.917 54.840 0.002 0.000 0.817 86 L CB 0.598 42.657 42.059 -0.000 0.000 1.106 86 L HN 0.580 nan 8.230 nan 0.000 0.479 87 T N -3.906 110.667 114.554 0.031 0.000 2.778 87 T HA 0.193 4.543 4.350 0.000 0.000 0.293 87 T C 0.787 175.517 174.700 0.049 0.000 1.144 87 T CA -0.071 62.051 62.100 0.036 0.000 1.010 87 T CB 1.263 70.150 68.868 0.031 0.000 1.325 87 T HN 0.594 nan 8.240 nan 0.000 0.515 88 S N -0.210 115.521 115.700 0.051 0.000 2.440 88 S HA -0.140 4.330 4.470 0.000 0.000 0.238 88 S C 1.440 176.071 174.600 0.052 0.000 1.010 88 S CA 1.403 59.638 58.200 0.058 0.000 0.972 88 S CB -0.901 62.333 63.200 0.056 0.000 0.774 88 S HN 0.778 nan 8.310 nan 0.000 0.501 89 E N 1.245 121.474 120.200 0.048 0.000 2.265 89 E HA -0.119 4.231 4.350 0.000 0.000 0.196 89 E C 0.787 177.423 176.600 0.060 0.000 0.996 89 E CA 1.158 57.586 56.400 0.046 0.000 0.832 89 E CB -0.156 29.571 29.700 0.046 0.000 0.756 89 E HN 0.650 nan 8.360 nan 0.000 0.491 90 D N 0.286 120.734 120.400 0.081 0.000 2.340 90 D HA 0.033 4.673 4.640 0.000 0.000 0.220 90 D C -0.119 176.288 176.300 0.179 0.000 1.039 90 D CA 0.250 54.334 54.000 0.140 0.000 0.866 90 D CB 0.375 41.245 40.800 0.118 0.000 0.913 90 D HN -0.115 nan 8.370 nan 0.000 0.523 91 S N 0.668 116.429 115.700 0.102 0.000 2.474 91 S HA 0.575 5.045 4.470 0.000 0.000 0.276 91 S C 0.237 174.846 174.600 0.016 0.000 1.227 91 S CA -0.408 57.845 58.200 0.088 0.000 1.050 91 S CB 1.334 64.572 63.200 0.062 0.000 0.939 91 S HN 0.357 nan 8.310 nan 0.000 0.490 92 A N 3.035 125.851 122.820 -0.007 0.000 2.456 92 A HA 0.593 4.913 4.320 0.000 0.000 0.294 92 A C -1.305 176.150 177.584 -0.215 0.000 1.057 92 A CA -0.713 51.213 52.037 -0.186 0.000 0.623 92 A CB 0.430 19.202 19.000 -0.379 0.000 1.338 92 A HN 0.506 nan 8.150 nan 0.000 0.464 93 V N 0.718 120.465 119.914 -0.279 0.000 2.498 93 V HA 0.427 4.547 4.120 0.000 0.000 0.279 93 V C -1.123 174.704 176.094 -0.446 0.000 1.048 93 V CA 0.220 62.343 62.300 -0.294 0.000 0.967 93 V CB 0.602 32.220 31.823 -0.342 0.000 0.988 93 V HN 0.637 nan 8.190 nan 0.000 0.473 94 Y N 4.245 124.434 120.300 -0.186 0.000 2.345 94 Y HA 0.550 5.100 4.550 0.000 0.000 0.331 94 Y C -0.336 175.548 175.900 -0.026 0.000 0.959 94 Y CA -0.566 57.532 58.100 -0.004 0.000 1.204 94 Y CB 1.149 39.687 38.460 0.130 0.000 1.135 94 Y HN 0.526 nan 8.280 nan 0.000 0.477 95 Y N 2.015 122.521 120.300 0.345 0.000 2.352 95 Y HA 0.514 5.064 4.550 0.000 0.000 0.326 95 Y C 0.560 176.443 175.900 -0.028 0.000 1.166 95 Y CA -1.311 56.927 58.100 0.230 0.000 1.182 95 Y CB 0.986 39.691 38.460 0.408 0.000 1.216 95 Y HN 0.643 nan 8.280 nan 0.000 0.474 96 c N 0.470 118.940 118.600 -0.217 0.000 2.399 96 c HA 1.027 5.597 4.570 0.000 0.000 0.348 96 c C -0.026 173.729 174.090 -0.558 0.000 1.183 96 c CA -0.893 54.900 56.329 -0.892 0.000 2.023 96 c CB 0.476 42.166 42.510 -1.367 0.000 2.361 96 c HN 1.018 nan 8.230 nan 0.000 0.521 97 A N 1.710 124.065 122.820 -0.774 0.000 2.566 97 A HA 0.909 5.229 4.320 0.000 0.000 0.292 97 A C -0.971 176.230 177.584 -0.637 0.000 1.112 97 A CA -0.689 50.815 52.037 -0.889 0.000 0.707 97 A CB 1.462 19.368 19.000 -1.824 0.000 1.302 97 A HN 1.057 nan 8.150 nan 0.000 0.409 98 R N 1.028 121.270 120.500 -0.430 0.000 2.599 98 R HA 0.516 4.856 4.340 0.000 0.000 0.295 98 R C -1.282 174.975 176.300 -0.071 0.000 0.963 98 R CA -0.254 55.735 56.100 -0.185 0.000 0.883 98 R CB 1.529 31.770 30.300 -0.098 0.000 1.171 98 R HN 0.840 nan 8.270 nan 0.000 0.450 99 E N 3.893 124.138 120.200 0.076 0.000 2.199 99 E HA 0.220 4.570 4.350 0.000 0.000 0.265 99 E C -0.305 176.364 176.600 0.116 0.000 0.882 99 E CA -0.675 55.786 56.400 0.102 0.000 0.759 99 E CB 1.098 30.941 29.700 0.239 0.000 1.148 99 E HN 0.501 nan 8.360 nan 0.000 0.412 100 R N 2.356 122.851 120.500 -0.009 0.000 2.541 100 R HA 0.106 4.446 4.340 0.000 0.000 0.245 100 R C 0.879 177.219 176.300 0.066 0.000 1.154 100 R CA 0.627 56.768 56.100 0.068 0.000 1.179 100 R CB -0.453 29.865 30.300 0.030 0.000 1.189 100 R HN 0.848 nan 8.270 nan 0.000 0.526 101 G N 2.179 111.047 108.800 0.114 0.000 2.153 101 G HA2 -0.287 3.673 3.960 0.000 0.000 0.252 101 G HA3 -0.287 3.673 3.960 0.000 0.000 0.252 101 G C -0.017 174.847 174.900 -0.059 0.000 0.994 101 G CA 0.611 45.767 45.100 0.094 0.000 0.698 101 G HN 0.511 nan 8.290 nan 0.000 0.521 102 D N -1.517 118.783 120.400 -0.167 0.000 2.571 102 D HA 0.439 5.079 4.640 0.000 0.000 0.239 102 D C 1.593 177.754 176.300 -0.232 0.000 1.267 102 D CA 0.173 54.069 54.000 -0.173 0.000 0.823 102 D CB -0.296 40.425 40.800 -0.131 0.000 1.056 102 D HN 1.403 nan 8.370 nan 0.000 0.494 103 G N 0.171 108.813 108.800 -0.263 0.000 2.179 103 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 103 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 103 G C -0.055 174.682 174.900 -0.272 0.000 0.977 103 G CA 0.595 45.549 45.100 -0.243 0.000 0.641 103 G HN 0.591 nan 8.290 nan 0.000 0.533 104 Y N -1.524 118.678 120.300 -0.162 0.000 2.536 104 Y HA 0.759 5.309 4.550 0.000 0.000 0.347 104 Y C -0.143 175.722 175.900 -0.059 0.000 1.000 104 Y CA -3.397 54.560 58.100 -0.238 0.000 1.051 104 Y CB 0.905 39.291 38.460 -0.123 0.000 1.259 104 Y HN 0.010 nan 8.280 nan 0.000 0.468 105 F N 2.280 122.271 119.950 0.068 0.000 2.462 105 F HA 0.450 4.977 4.527 0.000 0.000 0.354 105 F C 1.297 177.179 175.800 0.138 0.000 1.192 105 F CA -0.554 57.375 58.000 -0.118 0.000 1.173 105 F CB 0.936 39.652 39.000 -0.473 0.000 1.402 105 F HN 0.944 nan 8.300 nan 0.000 0.595 106 A N 2.779 125.819 122.820 0.367 0.000 1.940 106 A HA -0.060 4.260 4.320 0.000 0.000 0.219 106 A C 0.716 178.465 177.584 0.275 0.000 1.176 106 A CA 1.256 53.516 52.037 0.371 0.000 0.631 106 A CB -0.013 19.185 19.000 0.331 0.000 0.814 106 A HN 0.447 nan 8.150 nan 0.000 0.446 107 V N -2.050 117.962 119.914 0.162 0.000 2.888 107 V HA 0.589 4.709 4.120 0.000 0.000 0.309 107 V C -2.103 174.018 176.094 0.045 0.000 1.114 107 V CA -1.043 61.367 62.300 0.183 0.000 0.940 107 V CB 1.774 33.667 31.823 0.116 0.000 1.021 107 V HN 0.469 nan 8.190 nan 0.000 0.426 108 W N 2.954 124.247 121.300 -0.013 0.000 2.706 108 W HA 0.803 5.463 4.660 0.000 0.000 0.346 108 W C 0.636 177.146 176.519 -0.015 0.000 1.071 108 W CA -0.304 57.012 57.345 -0.048 0.000 1.206 108 W CB 1.560 30.961 29.460 -0.098 0.000 1.413 108 W HN 0.850 nan 8.180 nan 0.000 0.542 109 G N 0.154 109.104 108.800 0.250 0.000 2.616 109 G HA2 0.440 4.400 3.960 0.000 0.000 0.268 109 G HA3 0.440 4.400 3.960 0.000 0.000 0.268 109 G C 0.580 175.672 174.900 0.320 0.000 1.213 109 G CA -0.080 45.132 45.100 0.187 0.000 0.926 109 G HN 0.710 nan 8.290 nan 0.000 0.523 110 A N -1.032 121.917 122.820 0.215 0.000 2.119 110 A HA 0.529 4.849 4.320 0.000 0.000 0.216 110 A C 1.478 179.202 177.584 0.234 0.000 1.152 110 A CA 1.464 53.629 52.037 0.213 0.000 0.708 110 A CB -0.802 18.259 19.000 0.101 0.000 0.805 110 A HN 2.559 nan 8.150 nan 0.000 0.460 111 G N -2.161 106.729 108.800 0.150 0.000 2.712 111 G HA2 0.068 4.028 3.960 0.000 0.000 0.686 111 G HA3 0.068 4.028 3.960 0.000 0.000 0.686 111 G C -0.472 174.386 174.900 -0.069 0.000 1.181 111 G CA -0.345 44.671 45.100 -0.139 0.000 0.762 111 G HN 0.569 nan 8.290 nan 0.000 0.641 112 T N 2.408 116.938 114.554 -0.040 0.000 2.772 112 T HA 0.597 4.947 4.350 0.000 0.000 0.288 112 T C 0.531 175.239 174.700 0.012 0.000 0.994 112 T CA -0.044 62.066 62.100 0.018 0.000 0.951 112 T CB 1.186 70.110 68.868 0.093 0.000 0.933 112 T HN 0.756 nan 8.240 nan 0.000 0.447 113 T N 3.701 118.236 114.554 -0.033 0.000 2.779 113 T HA 0.342 4.692 4.350 0.000 0.000 0.296 113 T C 0.262 174.965 174.700 0.006 0.000 0.938 113 T CA -0.353 61.726 62.100 -0.036 0.000 1.119 113 T CB 0.357 69.175 68.868 -0.083 0.000 0.891 113 T HN 0.281 nan 8.240 nan 0.000 0.526 114 V N 4.336 124.299 119.914 0.081 0.000 2.435 114 V HA 0.485 4.605 4.120 0.000 0.000 0.290 114 V C 0.363 176.492 176.094 0.058 0.000 1.030 114 V CA -0.611 61.742 62.300 0.089 0.000 0.881 114 V CB 1.924 33.862 31.823 0.190 0.000 0.983 114 V HN 0.917 nan 8.190 nan 0.000 0.445 115 T N 4.140 118.706 114.554 0.020 0.000 2.840 115 T HA 0.466 4.816 4.350 0.000 0.000 0.287 115 T C -0.541 174.198 174.700 0.064 0.000 0.991 115 T CA -0.332 61.782 62.100 0.022 0.000 0.964 115 T CB 1.581 70.403 68.868 -0.076 0.000 0.954 115 T HN 0.309 nan 8.240 nan 0.000 0.438 116 V N 3.548 123.517 119.914 0.092 0.000 2.294 116 V HA 0.708 4.828 4.120 0.000 0.000 0.272 116 V C 0.045 176.220 176.094 0.135 0.000 1.027 116 V CA -0.276 62.082 62.300 0.096 0.000 0.823 116 V CB 0.929 32.796 31.823 0.075 0.000 1.030 116 V HN 0.901 nan 8.190 nan 0.000 0.457 117 S N 2.918 118.720 115.700 0.169 0.000 2.550 117 S HA 0.412 4.882 4.470 0.000 0.000 0.270 117 S C 0.667 175.349 174.600 0.137 0.000 1.145 117 S CA -0.319 57.999 58.200 0.196 0.000 0.852 117 S CB 2.402 65.850 63.200 0.413 0.000 1.119 117 S HN 0.480 nan 8.310 nan 0.000 0.465 118 S N 1.615 117.357 115.700 0.069 0.000 2.562 118 S HA 0.322 4.792 4.470 0.000 0.000 0.221 118 S C 1.170 175.770 174.600 0.001 0.000 0.975 118 S CA 0.416 58.635 58.200 0.031 0.000 0.918 118 S CB -0.414 62.790 63.200 0.005 0.000 0.772 118 S HN 0.853 nan 8.310 nan 0.000 0.531 119 A N 2.538 125.333 122.820 -0.041 0.000 2.180 119 A HA 0.321 4.641 4.320 0.000 0.000 0.287 119 A C 0.429 177.992 177.584 -0.036 0.000 1.417 119 A CA 0.105 52.029 52.037 -0.190 0.000 0.858 119 A CB 0.076 18.644 19.000 -0.720 0.000 1.208 119 A HN 0.512 nan 8.150 nan 0.000 0.522 120 K N -1.669 118.699 120.400 -0.052 0.000 2.523 120 K HA 0.522 4.842 4.320 0.000 0.000 0.257 120 K C -1.040 175.711 176.600 0.253 0.000 0.932 120 K CA -0.607 55.741 56.287 0.102 0.000 0.812 120 K CB 1.138 33.658 32.500 0.032 0.000 1.326 120 K HN 0.417 nan 8.250 nan 0.000 0.433 121 T N 1.789 116.507 114.554 0.274 0.000 2.937 121 T HA 0.136 4.486 4.350 0.000 0.000 0.316 121 T C -0.357 174.490 174.700 0.245 0.000 1.079 121 T CA 0.226 62.514 62.100 0.313 0.000 1.131 121 T CB 0.303 69.301 68.868 0.217 0.000 1.000 121 T HN 0.624 nan 8.240 nan 0.000 0.549 122 T N 4.423 119.137 114.554 0.266 0.000 3.705 122 T HA 0.337 4.687 4.350 0.000 0.000 0.342 122 T C -2.815 171.905 174.700 0.035 0.000 1.043 122 T CA -0.921 61.267 62.100 0.146 0.000 1.071 122 T CB 1.903 70.853 68.868 0.137 0.000 1.124 122 T HN 0.344 nan 8.240 nan 0.000 0.467 123 P HA 0.297 nan 4.420 nan 0.000 0.272 123 P C -2.661 174.558 177.300 -0.135 0.000 1.223 123 P CA -1.335 61.659 63.100 -0.176 0.000 0.784 123 P CB -0.033 31.639 31.700 -0.046 0.000 0.923 124 P HA 0.144 nan 4.420 nan 0.000 0.278 124 P C -0.616 176.622 177.300 -0.104 0.000 1.258 124 P CA -0.308 62.770 63.100 -0.037 0.000 0.811 124 P CB 0.710 32.381 31.700 -0.049 0.000 1.063 125 S N 0.349 115.961 115.700 -0.147 0.000 2.422 125 S HA 0.316 4.786 4.470 0.000 0.000 0.308 125 S C -0.035 174.198 174.600 -0.610 0.000 1.097 125 S CA -0.581 57.383 58.200 -0.393 0.000 1.099 125 S CB 0.411 63.352 63.200 -0.432 0.000 0.976 125 S HN 0.180 nan 8.310 nan 0.000 0.471 126 V N 5.370 124.972 119.914 -0.519 0.000 2.333 126 V HA 0.403 4.523 4.120 0.000 0.000 0.274 126 V C -1.077 174.807 176.094 -0.349 0.000 1.028 126 V CA -0.581 61.502 62.300 -0.362 0.000 0.851 126 V CB -0.297 31.416 31.823 -0.184 0.000 1.000 126 V HN 0.715 nan 8.190 nan 0.000 0.456 127 Y N 5.414 125.744 120.300 0.050 0.000 2.468 127 Y HA 0.645 5.195 4.550 0.000 0.000 0.342 127 Y C -2.319 173.627 175.900 0.078 0.000 1.021 127 Y CA -3.279 54.856 58.100 0.058 0.000 1.079 127 Y CB 1.546 40.041 38.460 0.058 0.000 1.226 127 Y HN 0.428 nan 8.280 nan 0.000 0.460 128 P HA 0.407 nan 4.420 nan 0.000 0.276 128 P C -1.053 176.360 177.300 0.188 0.000 1.252 128 P CA -0.437 62.788 63.100 0.208 0.000 0.802 128 P CB 0.978 32.793 31.700 0.191 0.000 1.035 129 L N 0.665 121.990 121.223 0.171 0.000 2.529 129 L HA 0.629 4.969 4.340 0.000 0.000 0.260 129 L C -0.471 176.440 176.870 0.069 0.000 0.997 129 L CA -0.569 54.342 54.840 0.118 0.000 0.885 129 L CB 1.295 43.424 42.059 0.116 0.000 1.185 129 L HN 0.366 nan 8.230 nan 0.000 0.442 130 A N 3.673 126.545 122.820 0.088 0.000 2.355 130 A HA 0.964 5.284 4.320 0.000 0.000 0.324 130 A C -2.499 175.132 177.584 0.078 0.000 1.117 130 A CA -1.458 50.633 52.037 0.089 0.000 0.785 130 A CB 0.876 20.029 19.000 0.255 0.000 1.254 130 A HN 0.402 nan 8.150 nan 0.000 0.453 131 P HA 0.281 nan 4.420 nan 0.000 0.267 131 P C 0.482 177.832 177.300 0.084 0.000 1.201 131 P CA 0.230 63.365 63.100 0.058 0.000 0.775 131 P CB 0.453 32.192 31.700 0.064 0.000 0.854 132 G N 0.167 109.002 108.800 0.058 0.000 2.507 132 G HA2 0.207 4.167 3.960 0.000 0.000 0.271 132 G HA3 0.207 4.167 3.960 0.000 0.000 0.271 132 G C 0.970 175.903 174.900 0.055 0.000 1.189 132 G CA -0.462 44.670 45.100 0.053 0.000 0.859 132 G HN 0.410 nan 8.290 nan 0.000 0.542 133 S N 0.859 116.588 115.700 0.048 0.000 2.407 133 S HA -0.233 4.237 4.470 0.000 0.000 0.235 133 S C 2.510 177.132 174.600 0.036 0.000 1.036 133 S CA 1.586 59.811 58.200 0.042 0.000 1.013 133 S CB -0.178 63.041 63.200 0.031 0.000 0.820 133 S HN 0.846 nan 8.310 nan 0.000 0.476 134 A N 0.962 123.800 122.820 0.030 0.000 2.123 134 A HA 0.573 4.893 4.320 0.000 0.000 0.214 134 A C 1.184 178.784 177.584 0.027 0.000 1.152 134 A CA 0.426 52.477 52.037 0.025 0.000 0.728 134 A CB -0.463 18.548 19.000 0.019 0.000 0.814 134 A HN 0.479 nan 8.150 nan 0.000 0.464 135 A N 2.145 124.984 122.820 0.032 0.000 2.526 135 A HA 0.364 4.684 4.320 0.000 0.000 0.267 135 A C 0.629 178.233 177.584 0.034 0.000 1.095 135 A CA -0.212 51.843 52.037 0.031 0.000 0.775 135 A CB -0.160 18.860 19.000 0.035 0.000 1.036 135 A HN 0.579 nan 8.150 nan 0.000 0.510 136 Q N 2.803 122.618 119.800 0.025 0.000 2.296 136 Q HA 0.227 4.567 4.340 0.000 0.000 0.262 136 Q C -0.067 175.949 176.000 0.027 0.000 0.981 136 Q CA 0.121 55.940 55.803 0.025 0.000 0.905 136 Q CB 0.515 29.264 28.738 0.018 0.000 1.186 136 Q HN 0.569 nan 8.270 nan 0.000 0.399 137 T N 2.413 116.987 114.554 0.035 0.000 2.875 137 T HA 0.241 4.591 4.350 0.000 0.000 0.284 137 T C 0.021 174.736 174.700 0.025 0.000 0.995 137 T CA -0.562 61.559 62.100 0.035 0.000 1.060 137 T CB 0.929 69.833 68.868 0.060 0.000 0.967 137 T HN 0.693 nan 8.240 nan 0.000 0.476 138 N N 1.666 120.376 118.700 0.016 0.000 2.669 138 N HA 0.140 4.880 4.740 0.000 0.000 0.306 138 N C 1.456 176.973 175.510 0.013 0.000 1.352 138 N CA -0.108 52.949 53.050 0.011 0.000 0.886 138 N CB 1.139 39.629 38.487 0.004 0.000 1.107 138 N HN 0.618 nan 8.380 nan 0.000 0.534 139 S N -0.774 114.930 115.700 0.007 0.000 2.515 139 S HA 0.126 4.596 4.470 0.000 0.000 0.231 139 S C 0.346 174.948 174.600 0.003 0.000 0.987 139 S CA 0.586 58.790 58.200 0.007 0.000 0.936 139 S CB -0.056 63.145 63.200 0.003 0.000 0.766 139 S HN 0.378 nan 8.310 nan 0.000 0.528 140 M N 0.616 120.212 119.600 -0.007 0.000 2.631 140 M HA 0.542 5.022 4.480 0.000 0.000 0.288 140 M C -1.030 175.249 176.300 -0.035 0.000 1.260 140 M CA -0.712 54.573 55.300 -0.025 0.000 0.842 140 M CB 1.453 34.026 32.600 -0.044 0.000 1.743 140 M HN -0.118 nan 8.290 nan 0.000 0.461 141 V N 0.448 120.318 119.914 -0.073 0.000 2.876 141 V HA 0.791 4.911 4.120 0.000 0.000 0.312 141 V C -1.090 174.880 176.094 -0.208 0.000 1.085 141 V CA -0.089 62.144 62.300 -0.112 0.000 0.945 141 V CB 2.495 34.259 31.823 -0.099 0.000 1.017 141 V HN 0.958 nan 8.190 nan 0.000 0.428 142 T N 7.194 121.619 114.554 -0.215 0.000 2.807 142 T HA 0.712 5.062 4.350 0.000 0.000 0.279 142 T C -0.539 173.973 174.700 -0.314 0.000 0.993 142 T CA -0.227 61.722 62.100 -0.251 0.000 0.970 142 T CB 1.104 69.885 68.868 -0.145 0.000 0.950 142 T HN 0.587 nan 8.240 nan 0.000 0.441 143 L N 1.291 122.269 121.223 -0.408 0.000 2.230 143 L HA 1.006 5.346 4.340 0.000 0.000 0.255 143 L C 0.526 177.235 176.870 -0.268 0.000 1.039 143 L CA -1.099 53.516 54.840 -0.375 0.000 0.846 143 L CB 2.161 43.884 42.059 -0.561 0.000 1.419 143 L HN 0.840 nan 8.230 nan 0.000 0.435 144 G N -0.892 107.887 108.800 -0.035 0.000 2.488 144 G HA2 0.537 4.497 3.960 0.000 0.000 0.301 144 G HA3 0.537 4.497 3.960 0.000 0.000 0.301 144 G C -1.939 173.223 174.900 0.437 0.000 1.339 144 G CA -0.213 45.014 45.100 0.211 0.000 0.803 144 G HN 0.950 nan 8.290 nan 0.000 0.482 145 c N -0.977 117.894 118.600 0.452 0.000 2.782 145 c HA 0.812 5.382 4.570 0.000 0.000 0.328 145 c C -0.879 173.340 174.090 0.215 0.000 1.145 145 c CA -1.089 55.408 56.329 0.281 0.000 1.358 145 c CB 0.576 43.174 42.510 0.147 0.000 1.841 145 c HN 1.133 nan 8.230 nan 0.000 0.477 146 L N 4.099 125.434 121.223 0.186 0.000 2.264 146 L HA 0.786 5.126 4.340 0.000 0.000 0.289 146 L C -0.488 176.439 176.870 0.094 0.000 1.044 146 L CA -0.098 54.849 54.840 0.179 0.000 0.807 146 L CB 1.342 43.549 42.059 0.246 0.000 1.192 146 L HN 0.731 nan 8.230 nan 0.000 0.425 147 V N 6.147 126.132 119.914 0.118 0.000 2.350 147 V HA 0.574 4.694 4.120 0.000 0.000 0.285 147 V C -0.256 175.961 176.094 0.204 0.000 1.014 147 V CA -0.634 61.727 62.300 0.102 0.000 0.831 147 V CB 0.902 32.799 31.823 0.123 0.000 1.000 147 V HN 0.879 nan 8.190 nan 0.000 0.433 148 K N 2.343 122.816 120.400 0.122 0.000 2.509 148 K HA 0.835 5.155 4.320 0.000 0.000 0.266 148 K C 0.412 177.065 176.600 0.089 0.000 0.987 148 K CA -0.369 55.989 56.287 0.119 0.000 0.868 148 K CB 2.235 34.801 32.500 0.110 0.000 1.421 148 K HN 0.958 nan 8.250 nan 0.000 0.444 149 G N 0.434 109.251 108.800 0.028 0.000 2.132 149 G HA2 -0.260 3.700 3.960 0.000 0.000 0.234 149 G HA3 -0.260 3.700 3.960 0.000 0.000 0.234 149 G C -0.566 174.379 174.900 0.075 0.000 0.989 149 G CA 0.734 45.851 45.100 0.028 0.000 0.676 149 G HN 0.807 nan 8.290 nan 0.000 0.522 150 Y N -1.363 118.968 120.300 0.052 0.000 2.453 150 Y HA 0.870 5.420 4.550 0.000 0.000 0.326 150 Y C -0.506 175.577 175.900 0.305 0.000 1.186 150 Y CA -3.200 54.920 58.100 0.033 0.000 1.200 150 Y CB 1.364 39.721 38.460 -0.171 0.000 1.247 150 Y HN 0.451 nan 8.280 nan 0.000 0.482 151 F N 3.683 123.863 119.950 0.383 0.000 2.669 151 F HA 0.573 5.100 4.527 0.000 0.000 0.315 151 F C -3.060 173.008 175.800 0.447 0.000 1.109 151 F CA -1.871 56.383 58.000 0.422 0.000 1.028 151 F CB 2.229 41.342 39.000 0.189 0.000 1.287 151 F HN 0.493 nan 8.300 nan 0.000 0.452 152 P HA 0.269 nan 4.420 nan 0.000 0.304 152 P C -0.965 176.304 177.300 -0.052 0.000 1.310 152 P CA -0.332 62.308 63.100 -0.767 0.000 0.796 152 P CB 1.322 32.468 31.700 -0.924 0.000 1.297 153 E N 0.380 120.465 120.200 -0.192 0.000 2.408 153 E HA 0.169 4.519 4.350 0.000 0.000 0.259 153 E C -1.767 174.739 176.600 -0.156 0.000 1.110 153 E CA -0.744 55.551 56.400 -0.174 0.000 0.929 153 E CB -0.081 29.372 29.700 -0.411 0.000 0.971 153 E HN 0.423 nan 8.360 nan 0.000 0.438 154 P HA 0.399 nan 4.420 nan 0.000 0.332 154 P C -1.055 176.137 177.300 -0.179 0.000 1.256 154 P CA -0.504 62.520 63.100 -0.127 0.000 0.819 154 P CB 1.375 33.004 31.700 -0.119 0.000 1.377 155 V N -5.027 114.766 119.914 -0.201 0.000 2.888 155 V HA 0.689 4.809 4.120 0.000 0.000 0.309 155 V C -0.827 175.182 176.094 -0.142 0.000 1.114 155 V CA -0.489 61.670 62.300 -0.234 0.000 0.940 155 V CB 1.354 32.907 31.823 -0.449 0.000 1.021 155 V HN 0.439 nan 8.190 nan 0.000 0.426 156 T N 3.400 117.881 114.554 -0.122 0.000 2.770 156 T HA 0.658 5.008 4.350 0.000 0.000 0.283 156 T C -0.433 174.205 174.700 -0.104 0.000 0.988 156 T CA -0.329 61.718 62.100 -0.089 0.000 0.957 156 T CB 1.318 70.141 68.868 -0.074 0.000 0.930 156 T HN 0.763 nan 8.240 nan 0.000 0.443 157 V N 4.691 124.550 119.914 -0.091 0.000 2.384 157 V HA 0.667 4.787 4.120 0.000 0.000 0.287 157 V C 0.525 176.536 176.094 -0.140 0.000 1.020 157 V CA -0.782 61.430 62.300 -0.145 0.000 0.850 157 V CB 1.428 33.186 31.823 -0.108 0.000 0.987 157 V HN 1.074 nan 8.190 nan 0.000 0.436 158 T N 0.420 114.835 114.554 -0.231 0.000 2.930 158 T HA 0.723 5.073 4.350 0.000 0.000 0.290 158 T C -1.359 173.146 174.700 -0.325 0.000 1.052 158 T CA -0.742 61.272 62.100 -0.144 0.000 1.017 158 T CB 1.867 70.693 68.868 -0.070 0.000 1.137 158 T HN 0.439 nan 8.240 nan 0.000 0.511 159 W N 1.141 122.430 121.300 -0.019 0.000 2.538 159 W HA 0.542 5.202 4.660 0.000 0.000 0.322 159 W C 0.005 176.519 176.519 -0.007 0.000 1.028 159 W CA -0.409 56.926 57.345 -0.016 0.000 1.228 159 W CB 0.873 30.315 29.460 -0.030 0.000 1.356 159 W HN 0.816 nan 8.180 nan 0.000 0.452 160 N N 2.070 120.871 118.700 0.168 0.000 2.740 160 N HA -0.227 4.513 4.740 0.000 0.000 0.248 160 N C -0.059 175.490 175.510 0.065 0.000 1.062 160 N CA 1.634 54.753 53.050 0.115 0.000 0.704 160 N CB -1.663 36.910 38.487 0.143 0.000 0.968 160 N HN 0.495 nan 8.380 nan 0.000 0.547 161 S N -2.381 113.334 115.700 0.025 0.000 3.711 161 S HA -0.097 4.373 4.470 0.000 0.000 0.374 161 S C 1.456 176.070 174.600 0.023 0.000 0.969 161 S CA 1.672 59.876 58.200 0.007 0.000 1.198 161 S CB -1.584 61.619 63.200 0.006 0.000 0.903 161 S HN 1.553 nan 8.310 nan 0.000 0.493 162 G N 0.400 109.225 108.800 0.041 0.000 2.328 162 G HA2 -0.419 3.541 3.960 0.000 0.000 0.256 162 G HA3 -0.419 3.541 3.960 0.000 0.000 0.256 162 G C 1.186 176.120 174.900 0.057 0.000 1.014 162 G CA 1.274 46.403 45.100 0.048 0.000 0.620 162 G HN 1.748 nan 8.290 nan 0.000 0.530 163 S N -0.902 114.832 115.700 0.056 0.000 2.441 163 S HA 0.051 4.521 4.470 0.000 0.000 0.242 163 S C 0.992 175.625 174.600 0.055 0.000 1.018 163 S CA 1.789 60.020 58.200 0.051 0.000 0.988 163 S CB -0.116 63.116 63.200 0.053 0.000 0.778 163 S HN 0.939 nan 8.310 nan 0.000 0.498 164 L N 1.560 122.832 121.223 0.082 0.000 2.366 164 L HA 0.547 4.887 4.340 0.000 0.000 0.266 164 L C 0.561 177.467 176.870 0.060 0.000 1.010 164 L CA 0.027 54.904 54.840 0.063 0.000 0.879 164 L CB 1.217 43.328 42.059 0.087 0.000 1.228 164 L HN 0.070 nan 8.230 nan 0.000 0.439 165 S N -0.370 115.345 115.700 0.024 0.000 2.517 165 S HA 0.111 4.581 4.470 0.000 0.000 0.228 165 S C 0.664 175.249 174.600 -0.026 0.000 1.060 165 S CA 0.338 58.548 58.200 0.018 0.000 0.937 165 S CB 0.245 63.456 63.200 0.017 0.000 0.840 165 S HN 0.690 nan 8.310 nan 0.000 0.546 166 S N 0.668 116.344 115.700 -0.039 0.000 2.572 166 S HA 0.512 4.982 4.470 0.000 0.000 0.279 166 S C 1.184 175.707 174.600 -0.128 0.000 1.341 166 S CA 0.111 58.272 58.200 -0.064 0.000 1.043 166 S CB 0.786 63.960 63.200 -0.045 0.000 0.887 166 S HN 0.890 nan 8.310 nan 0.000 0.516 167 G N 0.432 109.122 108.800 -0.183 0.000 2.175 167 G HA2 -0.219 3.741 3.960 0.000 0.000 0.244 167 G HA3 -0.219 3.741 3.960 0.000 0.000 0.244 167 G C -0.047 174.578 174.900 -0.458 0.000 0.982 167 G CA -0.045 44.876 45.100 -0.298 0.000 0.641 167 G HN 1.020 nan 8.290 nan 0.000 0.527 168 V N 0.771 120.469 119.914 -0.360 0.000 2.532 168 V HA 0.690 4.810 4.120 0.000 0.000 0.295 168 V C 0.041 175.964 176.094 -0.286 0.000 1.041 168 V CA -0.524 61.578 62.300 -0.330 0.000 0.926 168 V CB 1.541 33.316 31.823 -0.080 0.000 0.992 168 V HN 0.417 nan 8.190 nan 0.000 0.457 169 H N 1.170 120.149 119.070 -0.151 0.000 3.108 169 H HA 0.392 4.948 4.556 0.000 0.000 0.329 169 H C -0.780 174.335 175.328 -0.355 0.000 0.978 169 H CA -0.603 55.263 56.048 -0.303 0.000 1.413 169 H CB 1.592 31.065 29.762 -0.482 0.000 1.670 169 H HN 0.585 nan 8.280 nan 0.000 0.512 170 T N 4.236 118.704 114.554 -0.144 0.000 2.743 170 T HA 0.237 4.587 4.350 0.000 0.000 0.292 170 T C 0.004 174.577 174.700 -0.212 0.000 0.972 170 T CA -0.621 61.436 62.100 -0.071 0.000 0.967 170 T CB 0.127 69.023 68.868 0.046 0.000 0.926 170 T HN 0.197 nan 8.240 nan 0.000 0.459 171 F N 3.442 123.465 119.950 0.120 0.000 2.450 171 F HA 0.348 4.875 4.527 0.000 0.000 0.339 171 F C -1.622 174.229 175.800 0.084 0.000 1.146 171 F CA -2.202 55.851 58.000 0.087 0.000 1.267 171 F CB -0.234 38.816 39.000 0.084 0.000 1.178 171 F HN 0.329 nan 8.300 nan 0.000 0.585 172 P HA 0.168 nan 4.420 nan 0.000 0.269 172 P C -0.912 176.493 177.300 0.177 0.000 1.209 172 P CA -0.248 62.941 63.100 0.147 0.000 0.776 172 P CB 0.535 32.307 31.700 0.120 0.000 0.876 173 A N 2.390 125.299 122.820 0.148 0.000 2.386 173 A HA 0.458 4.778 4.320 0.000 0.000 0.248 173 A C 0.049 177.758 177.584 0.209 0.000 1.082 173 A CA -0.178 51.969 52.037 0.185 0.000 0.789 173 A CB -0.082 19.004 19.000 0.144 0.000 1.025 173 A HN 0.456 nan 8.150 nan 0.000 0.490 174 V N 0.286 120.326 119.914 0.211 0.000 2.555 174 V HA 0.728 4.848 4.120 0.000 0.000 0.302 174 V C -0.559 175.621 176.094 0.144 0.000 1.038 174 V CA -0.942 61.457 62.300 0.166 0.000 0.887 174 V CB 1.260 33.136 31.823 0.089 0.000 0.991 174 V HN 0.899 nan 8.190 nan 0.000 0.434 175 L N 3.752 125.017 121.223 0.070 0.000 2.272 175 L HA 0.666 5.006 4.340 0.000 0.000 0.289 175 L C -0.274 176.515 176.870 -0.136 0.000 1.032 175 L CA 0.257 54.987 54.840 -0.184 0.000 0.810 175 L CB 1.157 43.063 42.059 -0.255 0.000 1.205 175 L HN 1.007 nan 8.230 nan 0.000 0.422 176 Q N 3.419 123.118 119.800 -0.168 0.000 2.295 176 Q HA 0.432 4.772 4.340 0.000 0.000 0.259 176 Q C -0.800 175.118 176.000 -0.137 0.000 0.966 176 Q CA -0.399 55.336 55.803 -0.113 0.000 0.763 176 Q CB 1.414 30.111 28.738 -0.069 0.000 1.283 176 Q HN 0.788 nan 8.270 nan 0.000 0.445 177 S N 4.011 119.633 115.700 -0.130 0.000 3.625 177 S HA -0.138 4.332 4.470 0.000 0.000 0.426 177 S C -0.505 173.979 174.600 -0.194 0.000 0.884 177 S CA 0.965 59.084 58.200 -0.135 0.000 1.322 177 S CB -1.185 61.956 63.200 -0.099 0.000 0.905 177 S HN 1.042 nan 8.310 nan 0.000 0.586 178 D N -1.080 119.167 120.400 -0.255 0.000 2.860 178 D HA -0.219 4.421 4.640 0.000 0.000 0.229 178 D C -0.131 175.934 176.300 -0.392 0.000 1.169 178 D CA 1.671 55.430 54.000 -0.401 0.000 0.737 178 D CB -1.161 39.377 40.800 -0.438 0.000 1.080 178 D HN 0.729 nan 8.370 nan 0.000 0.424 179 L N -0.799 120.241 121.223 -0.304 0.000 2.445 179 L HA 0.469 4.809 4.340 0.000 0.000 0.262 179 L C -0.397 176.256 176.870 -0.361 0.000 0.974 179 L CA -1.118 53.591 54.840 -0.218 0.000 0.822 179 L CB 1.638 43.616 42.059 -0.135 0.000 1.339 179 L HN -0.176 nan 8.230 nan 0.000 0.409 180 Y N 0.225 120.328 120.300 -0.329 0.000 2.419 180 Y HA 0.657 5.207 4.550 0.000 0.000 0.328 180 Y C 0.268 175.783 175.900 -0.641 0.000 1.162 180 Y CA -0.346 57.422 58.100 -0.555 0.000 1.174 180 Y CB 2.318 40.272 38.460 -0.843 0.000 1.228 180 Y HN 0.382 nan 8.280 nan 0.000 0.473 181 T N 4.005 118.488 114.554 -0.118 0.000 2.993 181 T HA 0.636 4.986 4.350 0.000 0.000 0.312 181 T C -1.571 173.217 174.700 0.146 0.000 1.115 181 T CA -0.701 61.408 62.100 0.016 0.000 1.027 181 T CB 1.199 70.088 68.868 0.035 0.000 1.116 181 T HN 0.500 nan 8.240 nan 0.000 0.464 182 L N -0.348 121.016 121.223 0.235 0.000 2.600 182 L HA 1.025 5.365 4.340 0.000 0.000 0.257 182 L C -0.950 176.070 176.870 0.250 0.000 1.048 182 L CA -0.733 54.258 54.840 0.253 0.000 0.869 182 L CB 1.729 43.962 42.059 0.290 0.000 1.482 182 L HN 0.498 nan 8.230 nan 0.000 0.408 183 S N -0.109 115.774 115.700 0.305 0.000 2.549 183 S HA 0.824 5.294 4.470 0.000 0.000 0.280 183 S C -1.100 173.779 174.600 0.465 0.000 1.109 183 S CA -0.585 57.815 58.200 0.334 0.000 0.905 183 S CB 1.781 65.142 63.200 0.267 0.000 1.081 183 S HN 0.929 nan 8.310 nan 0.000 0.477 184 S N 1.418 117.363 115.700 0.409 0.000 2.536 184 S HA 0.831 5.301 4.470 0.000 0.000 0.298 184 S C -0.680 174.185 174.600 0.443 0.000 1.083 184 S CA -0.480 57.974 58.200 0.423 0.000 0.995 184 S CB 1.237 64.716 63.200 0.465 0.000 1.058 184 S HN 0.849 nan 8.310 nan 0.000 0.488 185 S N 2.375 118.219 115.700 0.238 0.000 2.570 185 S HA 0.837 5.307 4.470 0.000 0.000 0.286 185 S C -1.230 173.118 174.600 -0.419 0.000 1.099 185 S CA -0.635 57.560 58.200 -0.009 0.000 0.913 185 S CB 1.560 64.851 63.200 0.150 0.000 1.085 185 S HN 1.024 nan 8.310 nan 0.000 0.480 186 V N 1.729 121.226 119.914 -0.695 0.000 2.888 186 V HA 0.770 4.890 4.120 0.000 0.000 0.309 186 V C -1.191 174.561 176.094 -0.571 0.000 1.114 186 V CA -0.130 61.665 62.300 -0.841 0.000 0.940 186 V CB 2.402 33.328 31.823 -1.495 0.000 1.021 186 V HN 1.132 nan 8.190 nan 0.000 0.426 187 T N 5.598 119.891 114.554 -0.436 0.000 2.809 187 T HA 0.650 5.000 4.350 0.000 0.000 0.284 187 T C -0.624 173.928 174.700 -0.246 0.000 0.992 187 T CA -0.286 61.630 62.100 -0.306 0.000 0.957 187 T CB 1.252 69.982 68.868 -0.229 0.000 0.942 187 T HN 1.061 nan 8.240 nan 0.000 0.439 188 V N 1.785 121.571 119.914 -0.214 0.000 3.046 188 V HA 0.815 4.935 4.120 0.000 0.000 0.316 188 V C -3.062 172.991 176.094 -0.069 0.000 1.104 188 V CA -3.500 58.723 62.300 -0.128 0.000 1.006 188 V CB 1.637 33.397 31.823 -0.105 0.000 1.058 188 V HN 0.443 nan 8.190 nan 0.000 0.440 189 P HA 0.144 nan 4.420 nan 0.000 0.264 189 P C 1.064 178.387 177.300 0.038 0.000 1.193 189 P CA 0.641 63.742 63.100 0.002 0.000 0.763 189 P CB 0.851 32.558 31.700 0.011 0.000 0.810 190 S N 2.174 117.899 115.700 0.042 0.000 2.374 190 S HA -0.241 4.229 4.470 0.000 0.000 0.227 190 S C 1.915 176.589 174.600 0.123 0.000 1.037 190 S CA 1.848 60.102 58.200 0.090 0.000 1.024 190 S CB -1.569 61.672 63.200 0.067 0.000 0.861 190 S HN 0.563 nan 8.310 nan 0.000 0.456 191 S N 2.524 118.271 115.700 0.078 0.000 2.419 191 S HA -0.103 4.367 4.470 0.000 0.000 0.233 191 S C 1.894 176.541 174.600 0.077 0.000 1.016 191 S CA 1.150 59.389 58.200 0.066 0.000 0.974 191 S CB -1.002 62.222 63.200 0.040 0.000 0.786 191 S HN 0.807 nan 8.310 nan 0.000 0.492 192 S N -1.450 114.309 115.700 0.098 0.000 2.603 192 S HA 0.185 4.655 4.470 0.000 0.000 0.220 192 S C -0.157 174.557 174.600 0.189 0.000 0.967 192 S CA -0.620 57.645 58.200 0.108 0.000 0.920 192 S CB -0.552 62.700 63.200 0.086 0.000 0.773 192 S HN 0.763 nan 8.310 nan 0.000 0.529 193 W N 2.754 124.052 121.300 -0.003 0.000 2.819 193 W HA 0.573 5.233 4.660 0.000 0.000 0.337 193 W C -2.621 173.901 176.519 0.005 0.000 1.077 193 W CA -1.994 55.352 57.345 0.002 0.000 1.226 193 W CB 1.769 31.226 29.460 -0.004 0.000 1.419 193 W HN -0.178 nan 8.180 nan 0.000 0.502 194 P HA 0.004 nan 4.420 nan 0.000 0.256 194 P C 0.978 178.093 177.300 -0.310 0.000 1.384 194 P CA 0.593 63.117 63.100 -0.961 0.000 0.879 194 P CB 0.153 31.052 31.700 -1.334 0.000 1.403 195 S N -0.398 115.213 115.700 -0.148 0.000 2.419 195 S HA -0.115 4.355 4.470 0.000 0.000 0.235 195 S C 0.694 175.286 174.600 -0.012 0.000 1.019 195 S CA 0.651 58.811 58.200 -0.067 0.000 0.982 195 S CB -0.658 62.523 63.200 -0.031 0.000 0.789 195 S HN 0.321 nan 8.310 nan 0.000 0.490 196 E N 1.652 121.876 120.200 0.041 0.000 2.185 196 E HA 0.321 4.671 4.350 0.000 0.000 0.261 196 E C -0.922 175.768 176.600 0.151 0.000 0.879 196 E CA -0.482 55.969 56.400 0.084 0.000 0.756 196 E CB 1.540 31.297 29.700 0.094 0.000 1.152 196 E HN 0.078 nan 8.360 nan 0.000 0.416 197 T N 1.486 116.115 114.554 0.125 0.000 2.934 197 T HA 0.030 4.380 4.350 0.000 0.000 0.321 197 T C -0.001 174.845 174.700 0.242 0.000 1.080 197 T CA 0.222 62.426 62.100 0.175 0.000 1.132 197 T CB 0.378 69.317 68.868 0.118 0.000 1.039 197 T HN 0.138 nan 8.240 nan 0.000 0.543 198 V N 3.842 123.946 119.914 0.317 0.000 2.462 198 V HA 0.356 4.476 4.120 0.000 0.000 0.288 198 V C -0.024 176.284 176.094 0.356 0.000 1.020 198 V CA -0.700 61.792 62.300 0.320 0.000 0.857 198 V CB 1.977 33.947 31.823 0.245 0.000 1.013 198 V HN 1.018 nan 8.190 nan 0.000 0.431 199 T N 3.361 118.094 114.554 0.298 0.000 2.885 199 T HA 0.427 4.777 4.350 0.000 0.000 0.285 199 T C -0.350 174.328 174.700 -0.038 0.000 1.019 199 T CA -0.418 61.776 62.100 0.157 0.000 1.010 199 T CB 1.602 70.511 68.868 0.069 0.000 1.022 199 T HN 0.854 nan 8.240 nan 0.000 0.466 200 c N 3.542 121.903 118.600 -0.399 0.000 2.281 200 c HA 0.696 5.266 4.570 0.000 0.000 0.325 200 c C -0.328 173.446 174.090 -0.526 0.000 1.282 200 c CA -1.075 54.640 56.329 -1.024 0.000 1.640 200 c CB -1.382 40.145 42.510 -1.637 0.000 2.288 200 c HN 0.892 nan 8.230 nan 0.000 0.507 201 N N 3.086 121.516 118.700 -0.451 0.000 2.426 201 N HA 0.594 5.334 4.740 0.000 0.000 0.275 201 N C -1.063 174.290 175.510 -0.261 0.000 1.019 201 N CA -0.521 52.373 53.050 -0.261 0.000 0.941 201 N CB 1.804 40.189 38.487 -0.171 0.000 1.123 201 N HN 0.598 nan 8.380 nan 0.000 0.486 202 V N 1.206 121.001 119.914 -0.199 0.000 2.407 202 V HA 0.725 4.845 4.120 0.000 0.000 0.291 202 V C -0.330 175.690 176.094 -0.122 0.000 1.018 202 V CA -0.824 61.372 62.300 -0.173 0.000 0.842 202 V CB 1.125 32.843 31.823 -0.174 0.000 0.996 202 V HN 0.823 nan 8.190 nan 0.000 0.426 203 A N 3.425 126.179 122.820 -0.110 0.000 2.304 203 A HA 0.695 5.015 4.320 0.000 0.000 0.323 203 A C -0.429 177.116 177.584 -0.064 0.000 1.195 203 A CA -0.442 51.548 52.037 -0.078 0.000 0.826 203 A CB 0.623 19.576 19.000 -0.079 0.000 1.184 203 A HN 0.958 nan 8.150 nan 0.000 0.496 204 H N 4.584 123.565 119.070 -0.149 0.000 2.541 204 H HA 0.276 4.832 4.556 0.000 0.000 0.246 204 H C -2.322 172.942 175.328 -0.107 0.000 1.341 204 H CA -1.657 54.287 56.048 -0.172 0.000 1.469 204 H CB 1.337 30.983 29.762 -0.193 0.000 1.472 204 H HN 0.373 nan 8.280 nan 0.000 0.503 205 P HA -0.224 nan 4.420 nan 0.000 0.217 205 P C 1.437 178.550 177.300 -0.313 0.000 1.158 205 P CA 2.342 65.282 63.100 -0.266 0.000 0.887 205 P CB 0.116 31.688 31.700 -0.214 0.000 0.792 206 A N -0.714 121.773 122.820 -0.554 0.000 2.131 206 A HA -0.146 4.174 4.320 0.000 0.000 0.220 206 A C 1.868 179.383 177.584 -0.115 0.000 1.158 206 A CA 2.115 53.950 52.037 -0.335 0.000 0.665 206 A CB -1.066 17.733 19.000 -0.336 0.000 0.795 206 A HN 0.384 nan 8.150 nan 0.000 0.460 207 S N -2.523 113.143 115.700 -0.058 0.000 2.937 207 S HA 0.275 4.745 4.470 0.000 0.000 0.252 207 S C 0.341 174.978 174.600 0.061 0.000 1.022 207 S CA 0.677 58.938 58.200 0.103 0.000 1.079 207 S CB -0.621 62.738 63.200 0.264 0.000 1.035 207 S HN 0.930 nan 8.310 nan 0.000 0.594 208 S N 1.610 117.309 115.700 -0.002 0.000 3.477 208 S HA -0.143 4.327 4.470 0.000 0.000 0.371 208 S C 0.227 174.838 174.600 0.017 0.000 0.965 208 S CA 0.969 59.165 58.200 -0.007 0.000 1.239 208 S CB -2.813 60.384 63.200 -0.005 0.000 0.918 208 S HN 1.276 nan 8.310 nan 0.000 0.498 209 T N -1.937 112.642 114.554 0.042 0.000 3.068 209 T HA 0.564 4.914 4.350 0.000 0.000 0.364 209 T C -0.752 173.956 174.700 0.013 0.000 1.161 209 T CA -0.840 61.281 62.100 0.036 0.000 1.155 209 T CB 1.328 70.230 68.868 0.057 0.000 1.060 209 T HN 0.452 nan 8.240 nan 0.000 0.513 210 K N 2.834 123.227 120.400 -0.012 0.000 2.183 210 K HA 0.654 4.974 4.320 0.000 0.000 0.274 210 K C -0.411 176.164 176.600 -0.042 0.000 1.009 210 K CA -0.767 55.499 56.287 -0.035 0.000 0.888 210 K CB 1.177 33.654 32.500 -0.039 0.000 1.078 210 K HN 0.618 nan 8.250 nan 0.000 0.459 211 V N 0.458 120.335 119.914 -0.062 0.000 2.841 211 V HA 0.519 4.639 4.120 0.000 0.000 0.310 211 V C -1.206 174.837 176.094 -0.085 0.000 1.090 211 V CA -0.956 61.306 62.300 -0.063 0.000 0.930 211 V CB 1.927 33.712 31.823 -0.063 0.000 1.014 211 V HN 0.732 nan 8.190 nan 0.000 0.425 212 D N 2.202 122.561 120.400 -0.068 0.000 2.387 212 D HA 0.727 5.367 4.640 0.000 0.000 0.255 212 D C -0.688 175.573 176.300 -0.064 0.000 1.081 212 D CA -0.285 53.669 54.000 -0.078 0.000 0.994 212 D CB 1.821 42.593 40.800 -0.047 0.000 1.127 212 D HN 0.733 nan 8.370 nan 0.000 0.513 213 K N 0.677 121.038 120.400 -0.065 0.000 2.707 213 K HA 0.147 4.467 4.320 0.000 0.000 0.283 213 K C -1.129 175.488 176.600 0.028 0.000 1.105 213 K CA -0.467 55.809 56.287 -0.019 0.000 1.018 213 K CB 0.986 33.464 32.500 -0.037 0.000 1.315 213 K HN 0.188 nan 8.250 nan 0.000 0.495 214 K N 4.385 124.828 120.400 0.071 0.000 2.326 214 K HA 0.261 4.582 4.320 0.000 0.000 0.275 214 K C -0.362 176.351 176.600 0.189 0.000 1.018 214 K CA -0.358 56.006 56.287 0.129 0.000 0.962 214 K CB 0.519 33.084 32.500 0.108 0.000 0.953 214 K HN 0.464 nan 8.250 nan 0.000 0.475 215 I N 6.592 127.333 120.570 0.285 0.000 2.330 215 I HA 0.137 4.307 4.170 0.000 0.000 0.286 215 I C -0.008 176.418 176.117 0.515 0.000 1.025 215 I CA -0.610 60.905 61.300 0.358 0.000 1.197 215 I CB 0.531 38.740 38.000 0.350 0.000 1.358 215 I HN 0.394 nan 8.210 nan 0.000 0.467 216 V N 5.831 125.973 119.914 0.379 0.000 3.019 216 V HA 0.752 4.872 4.120 0.000 0.000 0.317 216 V C -2.427 173.853 176.094 0.311 0.000 1.094 216 V CA -2.023 60.442 62.300 0.276 0.000 1.000 216 V CB 1.526 33.404 31.823 0.092 0.000 1.060 216 V HN 0.472 nan 8.190 nan 0.000 0.443 217 P HA 0.279 nan 4.420 nan 0.000 0.270 217 P C -0.703 176.662 177.300 0.108 0.000 1.223 217 P CA -0.309 62.874 63.100 0.138 0.000 0.785 217 P CB 0.506 32.127 31.700 -0.133 0.000 0.923 218 R N 1.087 121.660 120.500 0.123 0.000 2.490 218 R HA 0.121 4.461 4.340 0.000 0.000 0.280 218 R C 0.721 177.047 176.300 0.044 0.000 1.077 218 R CA -0.385 55.764 56.100 0.081 0.000 1.065 218 R CB -0.078 30.270 30.300 0.079 0.000 1.003 218 R HN 0.568 nan 8.270 nan 0.000 0.470 219 D N 0.000 120.418 120.400 0.030 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 0.014 0.000 0.868 219 D CB 0.000 40.808 40.800 0.014 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683