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 2h8p_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 -0.017 0.000 1.022 1 Q CB 0.000 28.719 28.738 -0.031 0.000 1.108 2 V N 3.278 123.189 119.914 -0.005 0.000 2.583 2 V HA -0.177 3.943 4.120 0.000 0.000 0.302 2 V C 1.512 177.602 176.094 -0.008 0.000 1.033 2 V CA 1.273 63.574 62.300 0.002 0.000 1.194 2 V CB -0.294 31.531 31.823 0.003 0.000 0.879 2 V HN 0.741 nan 8.190 nan 0.000 0.482 3 Q N 3.705 123.506 119.800 0.001 0.000 2.269 3 Q HA 0.120 4.460 4.340 0.000 0.000 0.201 3 Q C -0.404 175.578 176.000 -0.029 0.000 0.946 3 Q CA 0.526 56.321 55.803 -0.014 0.000 0.877 3 Q CB 0.265 29.006 28.738 0.004 0.000 0.963 3 Q HN 0.502 nan 8.270 nan 0.000 0.472 4 L N 1.265 122.476 121.223 -0.021 0.000 2.404 4 L HA 0.292 4.632 4.340 0.000 0.000 0.272 4 L C -1.004 175.851 176.870 -0.026 0.000 0.980 4 L CA -0.069 54.744 54.840 -0.046 0.000 0.836 4 L CB 2.011 44.028 42.059 -0.070 0.000 1.238 4 L HN -0.033 nan 8.230 nan 0.000 0.408 5 Q N 3.725 123.505 119.800 -0.034 0.000 2.325 5 Q HA 0.593 4.933 4.340 0.000 0.000 0.262 5 Q C -1.041 174.956 176.000 -0.006 0.000 0.968 5 Q CA -0.501 55.293 55.803 -0.014 0.000 0.877 5 Q CB 2.228 30.957 28.738 -0.016 0.000 1.253 5 Q HN 0.527 nan 8.270 nan 0.000 0.448 6 Q N 2.098 121.907 119.800 0.015 0.000 2.413 6 Q HA 0.511 4.851 4.340 0.000 0.000 0.276 6 Q C -2.437 173.580 176.000 0.030 0.000 1.099 6 Q CA -2.217 53.608 55.803 0.038 0.000 0.814 6 Q CB 1.599 30.376 28.738 0.066 0.000 1.379 6 Q HN 0.375 nan 8.270 nan 0.000 0.436 7 P HA -0.004 nan 4.420 nan 0.000 0.269 7 P C 0.430 177.725 177.300 -0.008 0.000 1.209 7 P CA 0.122 63.228 63.100 0.011 0.000 0.776 7 P CB 0.575 32.286 31.700 0.019 0.000 0.876 8 G N 0.740 109.517 108.800 -0.038 0.000 2.448 8 G HA2 0.281 4.241 3.960 0.000 0.000 0.218 8 G HA3 0.281 4.241 3.960 0.000 0.000 0.218 8 G C 0.299 175.148 174.900 -0.086 0.000 1.135 8 G CA 0.868 45.928 45.100 -0.066 0.000 0.784 8 G HN 0.810 nan 8.290 nan 0.000 0.543 9 A N -1.111 121.660 122.820 -0.083 0.000 2.601 9 A HA 0.702 5.022 4.320 0.000 0.000 0.291 9 A C -1.766 175.778 177.584 -0.065 0.000 1.075 9 A CA -0.665 51.316 52.037 -0.093 0.000 0.671 9 A CB 1.406 20.307 19.000 -0.164 0.000 1.277 9 A HN -0.012 nan 8.150 nan 0.000 0.417 10 E N 0.082 120.249 120.200 -0.056 0.000 2.321 10 E HA 0.422 4.772 4.350 0.000 0.000 0.281 10 E C -1.982 174.599 176.600 -0.032 0.000 0.910 10 E CA -0.558 55.819 56.400 -0.037 0.000 0.770 10 E CB 2.200 31.880 29.700 -0.033 0.000 1.225 10 E HN 0.617 nan 8.360 nan 0.000 0.417 11 L N 2.653 123.869 121.223 -0.011 0.000 2.307 11 L HA 0.580 4.920 4.340 0.000 0.000 0.284 11 L C -1.265 175.626 176.870 0.035 0.000 1.023 11 L CA -0.599 54.253 54.840 0.020 0.000 0.810 11 L CB 1.571 43.668 42.059 0.063 0.000 1.231 11 L HN 0.308 nan 8.230 nan 0.000 0.423 12 V N 4.430 124.372 119.914 0.046 0.000 2.760 12 V HA 0.472 4.592 4.120 0.000 0.000 0.309 12 V C -0.424 175.704 176.094 0.056 0.000 1.077 12 V CA -1.046 61.275 62.300 0.035 0.000 0.910 12 V CB 2.054 33.881 31.823 0.007 0.000 1.008 12 V HN 0.674 nan 8.190 nan 0.000 0.424 13 K N 4.665 125.092 120.400 0.045 0.000 2.174 13 K HA 0.403 4.723 4.320 0.000 0.000 0.275 13 K C -2.506 174.114 176.600 0.033 0.000 1.015 13 K CA -1.602 54.713 56.287 0.047 0.000 0.933 13 K CB 0.939 33.461 32.500 0.036 0.000 1.025 13 K HN 0.415 nan 8.250 nan 0.000 0.463 14 P HA -0.143 nan 4.420 nan 0.000 0.262 14 P C 0.612 177.920 177.300 0.015 0.000 1.182 14 P CA 0.944 64.060 63.100 0.027 0.000 0.761 14 P CB 0.597 32.315 31.700 0.029 0.000 0.795 15 G N 1.693 110.498 108.800 0.008 0.000 2.268 15 G HA2 -0.210 3.750 3.960 0.000 0.000 0.240 15 G HA3 -0.210 3.750 3.960 0.000 0.000 0.240 15 G C 0.463 175.358 174.900 -0.008 0.000 1.010 15 G CA 0.231 45.331 45.100 -0.000 0.000 0.618 15 G HN 0.880 nan 8.290 nan 0.000 0.516 16 A N -0.167 122.649 122.820 -0.006 0.000 2.267 16 A HA 0.829 5.149 4.320 0.000 0.000 0.271 16 A C 0.631 178.198 177.584 -0.028 0.000 1.131 16 A CA 1.076 53.104 52.037 -0.015 0.000 0.818 16 A CB 0.620 19.616 19.000 -0.007 0.000 1.118 16 A HN 1.242 nan 8.150 nan 0.000 0.501 17 S N -2.103 113.574 115.700 -0.039 0.000 2.570 17 S HA 0.644 5.114 4.470 0.000 0.000 0.286 17 S C -1.028 173.531 174.600 -0.068 0.000 1.099 17 S CA -0.461 57.703 58.200 -0.061 0.000 0.913 17 S CB 1.669 64.829 63.200 -0.066 0.000 1.085 17 S HN 1.307 nan 8.310 nan 0.000 0.480 18 V N 1.655 121.512 119.914 -0.095 0.000 3.007 18 V HA 0.720 4.840 4.120 0.000 0.000 0.311 18 V C -1.613 174.405 176.094 -0.127 0.000 1.120 18 V CA -0.807 61.435 62.300 -0.097 0.000 0.980 18 V CB 2.118 33.884 31.823 -0.095 0.000 1.033 18 V HN 0.860 nan 8.190 nan 0.000 0.429 19 K N 5.701 126.039 120.400 -0.103 0.000 2.483 19 K HA 0.592 4.912 4.320 0.000 0.000 0.256 19 K C -1.280 175.293 176.600 -0.046 0.000 0.961 19 K CA -0.623 55.603 56.287 -0.101 0.000 0.873 19 K CB 1.140 33.584 32.500 -0.094 0.000 1.107 19 K HN 0.735 nan 8.250 nan 0.000 0.432 20 L N 2.732 123.888 121.223 -0.111 0.000 2.418 20 L HA 0.357 4.697 4.340 0.000 0.000 0.265 20 L C 0.432 177.381 176.870 0.131 0.000 1.143 20 L CA -0.565 54.258 54.840 -0.029 0.000 0.809 20 L CB 1.404 43.386 42.059 -0.127 0.000 1.124 20 L HN 0.731 nan 8.230 nan 0.000 0.456 21 S N 0.375 116.206 115.700 0.220 0.000 2.638 21 S HA 0.646 5.117 4.470 0.000 0.000 0.302 21 S C -0.893 173.816 174.600 0.182 0.000 1.096 21 S CA -0.820 57.491 58.200 0.186 0.000 0.953 21 S CB 2.055 65.365 63.200 0.185 0.000 1.107 21 S HN 0.731 nan 8.310 nan 0.000 0.503 22 c N 2.719 121.318 118.600 -0.001 0.000 2.679 22 c HA 0.609 5.179 4.570 0.000 0.000 0.354 22 c C -0.935 173.058 174.090 -0.162 0.000 1.067 22 c CA -0.549 55.741 56.329 -0.066 0.000 1.317 22 c CB 0.413 42.813 42.510 -0.184 0.000 1.843 22 c HN 0.947 nan 8.230 nan 0.000 0.459 23 K N 3.972 124.302 120.400 -0.116 0.000 2.234 23 K HA 0.708 5.028 4.320 0.000 0.000 0.277 23 K C -0.145 176.398 176.600 -0.095 0.000 1.038 23 K CA 0.114 56.334 56.287 -0.112 0.000 0.888 23 K CB 1.586 34.046 32.500 -0.066 0.000 1.091 23 K HN 0.886 nan 8.250 nan 0.000 0.467 24 A N 2.695 125.454 122.820 -0.101 0.000 2.324 24 A HA 0.606 4.926 4.320 0.000 0.000 0.330 24 A C -0.208 177.331 177.584 -0.076 0.000 1.165 24 A CA -0.469 51.516 52.037 -0.087 0.000 0.813 24 A CB 0.856 19.799 19.000 -0.095 0.000 1.197 24 A HN 0.819 nan 8.150 nan 0.000 0.484 25 S N 0.735 116.393 115.700 -0.071 0.000 2.851 25 S HA 0.945 5.415 4.470 0.000 0.000 0.317 25 S C 0.411 174.954 174.600 -0.095 0.000 1.144 25 S CA 0.061 58.212 58.200 -0.081 0.000 0.862 25 S CB 0.778 63.935 63.200 -0.071 0.000 1.259 25 S HN 2.751 nan 8.310 nan 0.000 0.564 26 G N -0.328 108.390 108.800 -0.136 0.000 2.741 26 G HA2 -0.159 3.801 3.960 0.000 0.000 0.222 26 G HA3 -0.159 3.801 3.960 0.000 0.000 0.222 26 G C -0.770 174.000 174.900 -0.216 0.000 1.364 26 G CA -0.421 44.564 45.100 -0.192 0.000 0.866 26 G HN 1.004 nan 8.290 nan 0.000 0.555 27 Y N 1.329 121.529 120.300 -0.166 0.000 2.717 27 Y HA 0.360 4.910 4.550 0.000 0.000 0.330 27 Y C 1.566 177.169 175.900 -0.495 0.000 1.217 27 Y CA 1.026 58.908 58.100 -0.363 0.000 1.506 27 Y CB 0.675 38.916 38.460 -0.364 0.000 1.268 27 Y HN 0.759 nan 8.280 nan 0.000 0.561 28 T N 1.273 115.556 114.554 -0.453 0.000 2.848 28 T HA 0.714 5.064 4.350 0.000 0.000 0.285 28 T C -0.972 173.413 174.700 -0.524 0.000 0.995 28 T CA -0.884 60.992 62.100 -0.373 0.000 0.970 28 T CB 1.088 69.854 68.868 -0.170 0.000 0.976 28 T HN 0.270 nan 8.240 nan 0.000 0.441 29 F N 0.164 120.134 119.950 0.033 0.000 2.611 29 F HA 0.608 5.135 4.527 0.000 0.000 0.324 29 F C 1.896 177.692 175.800 -0.007 0.000 1.061 29 F CA -1.420 56.589 58.000 0.014 0.000 0.954 29 F CB 1.627 40.633 39.000 0.010 0.000 1.301 29 F HN 0.629 nan 8.300 nan 0.000 0.482 30 T N -0.744 113.942 114.554 0.220 0.000 2.962 30 T HA -0.101 4.249 4.350 0.000 0.000 0.270 30 T C 1.270 176.004 174.700 0.057 0.000 1.088 30 T CA 1.773 63.929 62.100 0.093 0.000 1.127 30 T CB -0.400 68.514 68.868 0.077 0.000 0.883 30 T HN 0.502 nan 8.240 nan 0.000 0.493 31 S N 0.688 116.457 115.700 0.115 0.000 2.622 31 S HA 0.245 4.715 4.470 0.000 0.000 0.236 31 S C -0.296 174.412 174.600 0.180 0.000 0.956 31 S CA -0.746 57.527 58.200 0.121 0.000 0.971 31 S CB -0.003 63.256 63.200 0.098 0.000 0.782 31 S HN 0.329 nan 8.310 nan 0.000 0.468 32 D N 1.419 121.882 120.400 0.104 0.000 2.255 32 D HA 0.414 5.054 4.640 0.000 0.000 0.249 32 D C -0.882 175.435 176.300 0.028 0.000 1.078 32 D CA -0.067 54.015 54.000 0.135 0.000 0.896 32 D CB 0.700 41.554 40.800 0.090 0.000 1.194 32 D HN 0.373 nan 8.370 nan 0.000 0.429 33 W N 1.418 122.754 121.300 0.060 0.000 2.761 33 W HA 0.444 5.104 4.660 0.000 0.000 0.340 33 W C -0.412 176.109 176.519 0.004 0.000 1.072 33 W CA -0.724 56.636 57.345 0.024 0.000 1.215 33 W CB 1.199 30.692 29.460 0.056 0.000 1.420 33 W HN 0.053 nan 8.180 nan 0.000 0.519 34 I N 3.717 124.340 120.570 0.087 0.000 2.378 34 I HA 0.242 4.412 4.170 0.000 0.000 0.291 34 I C 0.133 176.140 176.117 -0.183 0.000 0.992 34 I CA -0.972 60.290 61.300 -0.063 0.000 1.154 34 I CB 0.604 38.523 38.000 -0.134 0.000 1.315 34 I HN 0.427 nan 8.210 nan 0.000 0.448 35 H N 4.272 123.198 119.070 -0.240 0.000 2.567 35 H HA 0.365 4.921 4.556 0.000 0.000 0.345 35 H C -1.321 173.659 175.328 -0.579 0.000 1.169 35 H CA -0.345 55.566 56.048 -0.228 0.000 1.227 35 H CB 2.061 31.690 29.762 -0.222 0.000 1.607 35 H HN 0.482 nan 8.280 nan 0.000 0.534 36 W N 1.040 122.238 121.300 -0.169 0.000 2.656 36 W HA 0.458 5.118 4.660 0.000 0.000 0.327 36 W C -0.956 175.502 176.519 -0.103 0.000 1.041 36 W CA -0.514 56.768 57.345 -0.105 0.000 1.229 36 W CB 1.622 31.030 29.460 -0.086 0.000 1.397 36 W HN 0.140 nan 8.180 nan 0.000 0.479 37 V N 3.312 123.388 119.914 0.270 0.000 2.588 37 V HA 0.419 4.539 4.120 0.000 0.000 0.304 37 V C -0.363 175.919 176.094 0.313 0.000 1.042 37 V CA -1.530 60.949 62.300 0.297 0.000 0.877 37 V CB 1.654 33.716 31.823 0.399 0.000 0.996 37 V HN 0.436 nan 8.190 nan 0.000 0.425 38 K N 3.916 124.419 120.400 0.172 0.000 2.182 38 K HA 0.660 4.980 4.320 0.000 0.000 0.262 38 K C -0.818 175.777 176.600 -0.010 0.000 0.957 38 K CA -0.545 55.680 56.287 -0.103 0.000 0.842 38 K CB 1.678 34.076 32.500 -0.169 0.000 1.099 38 K HN 0.790 nan 8.250 nan 0.000 0.438 39 Q N 4.267 124.010 119.800 -0.095 0.000 2.275 39 Q HA 0.279 4.619 4.340 0.000 0.000 0.266 39 Q C -1.331 174.628 176.000 -0.069 0.000 1.002 39 Q CA -0.746 55.069 55.803 0.019 0.000 0.761 39 Q CB 1.439 30.276 28.738 0.166 0.000 1.255 39 Q HN 0.583 nan 8.270 nan 0.000 0.446 40 R N 3.673 124.158 120.500 -0.024 0.000 2.457 40 R HA 0.422 4.762 4.340 0.000 0.000 0.284 40 R C -2.210 174.020 176.300 -0.118 0.000 1.024 40 R CA -1.839 54.210 56.100 -0.086 0.000 1.025 40 R CB 0.684 30.938 30.300 -0.078 0.000 1.063 40 R HN 0.522 nan 8.270 nan 0.000 0.493 41 P HA -0.138 nan 4.420 nan 0.000 0.261 41 P C 0.490 177.681 177.300 -0.182 0.000 1.173 41 P CA 0.919 63.946 63.100 -0.121 0.000 0.760 41 P CB 0.443 32.086 31.700 -0.095 0.000 0.783 42 G N 1.461 110.228 108.800 -0.056 0.000 2.196 42 G HA2 -0.243 3.717 3.960 0.000 0.000 0.268 42 G HA3 -0.243 3.717 3.960 0.000 0.000 0.268 42 G C 0.151 175.172 174.900 0.201 0.000 0.975 42 G CA 0.403 45.517 45.100 0.023 0.000 0.648 42 G HN 0.782 nan 8.290 nan 0.000 0.538 43 H N -0.791 118.293 119.070 0.022 0.000 2.858 43 H HA 0.583 5.139 4.556 0.000 0.000 0.318 43 H C 1.126 176.473 175.328 0.031 0.000 1.419 43 H CA -0.976 55.088 56.048 0.026 0.000 1.373 43 H CB 1.312 31.091 29.762 0.028 0.000 1.915 43 H HN 0.291 nan 8.280 nan 0.000 0.704 44 G N -0.027 108.875 108.800 0.170 0.000 2.535 44 G HA2 0.378 4.338 3.960 0.000 0.000 0.282 44 G HA3 0.378 4.338 3.960 0.000 0.000 0.282 44 G C -0.614 174.363 174.900 0.128 0.000 1.350 44 G CA -0.710 44.455 45.100 0.109 0.000 1.039 44 G HN 0.326 nan 8.290 nan 0.000 0.509 45 L N 0.113 121.412 121.223 0.127 0.000 2.305 45 L HA 0.410 4.750 4.340 0.000 0.000 0.281 45 L C 0.186 177.184 176.870 0.214 0.000 1.085 45 L CA -0.215 54.735 54.840 0.184 0.000 0.813 45 L CB 1.353 43.530 42.059 0.197 0.000 1.157 45 L HN 0.563 nan 8.230 nan 0.000 0.436 46 E N 3.005 123.345 120.200 0.234 0.000 2.185 46 E HA 0.134 4.484 4.350 0.000 0.000 0.261 46 E C -1.423 175.369 176.600 0.320 0.000 0.879 46 E CA -0.815 55.734 56.400 0.249 0.000 0.756 46 E CB 1.198 31.006 29.700 0.179 0.000 1.152 46 E HN 0.479 nan 8.360 nan 0.000 0.416 47 W N 6.410 127.827 121.300 0.195 0.000 2.251 47 W HA 0.176 4.836 4.660 0.000 0.000 0.327 47 W C -0.019 176.632 176.519 0.220 0.000 1.361 47 W CA 0.089 57.565 57.345 0.218 0.000 1.234 47 W CB 0.500 30.091 29.460 0.219 0.000 1.212 47 W HN 0.661 nan 8.180 nan 0.000 0.557 48 I N 4.138 124.435 120.570 -0.454 0.000 2.899 48 I HA 0.412 4.582 4.170 0.000 0.000 0.257 48 I C 1.356 177.000 176.117 -0.789 0.000 1.115 48 I CA 0.575 61.670 61.300 -0.342 0.000 1.451 48 I CB -0.311 37.652 38.000 -0.062 0.000 1.251 48 I HN 0.532 nan 8.210 nan 0.000 0.456 49 G N 0.832 108.857 108.800 -1.291 0.000 2.428 49 G HA2 0.485 4.445 3.960 0.000 0.000 0.304 49 G HA3 0.485 4.445 3.960 0.000 0.000 0.304 49 G C -1.925 172.596 174.900 -0.631 0.000 1.303 49 G CA -0.444 43.959 45.100 -1.163 0.000 0.825 49 G HN 0.228 nan 8.290 nan 0.000 0.484 50 E N -1.598 118.449 120.200 -0.255 0.000 2.430 50 E HA 0.744 5.094 4.350 0.000 0.000 0.279 50 E C -1.824 174.824 176.600 0.079 0.000 1.003 50 E CA -1.009 55.352 56.400 -0.065 0.000 0.801 50 E CB 2.719 32.405 29.700 -0.023 0.000 1.313 50 E HN 0.886 nan 8.360 nan 0.000 0.459 51 I N 1.237 121.900 120.570 0.156 0.000 2.752 51 I HA 0.466 4.636 4.170 0.000 0.000 0.295 51 I C -1.747 174.279 176.117 -0.152 0.000 1.219 51 I CA -1.106 60.234 61.300 0.067 0.000 1.030 51 I CB 2.092 40.117 38.000 0.042 0.000 1.259 51 I HN 0.779 nan 8.210 nan 0.000 0.423 52 I N 9.138 129.369 120.570 -0.565 0.000 2.371 52 I HA 0.438 4.608 4.170 0.000 0.000 0.282 52 I C -1.979 173.901 176.117 -0.394 0.000 1.031 52 I CA -2.334 58.400 61.300 -0.943 0.000 1.180 52 I CB 1.548 38.444 38.000 -1.840 0.000 1.336 52 I HN 0.479 nan 8.210 nan 0.000 0.467 53 P HA -0.235 nan 4.420 nan 0.000 0.215 53 P C 1.755 178.995 177.300 -0.100 0.000 1.163 53 P CA 1.942 64.969 63.100 -0.122 0.000 0.894 53 P CB 0.086 31.730 31.700 -0.093 0.000 0.791 54 S N -2.708 112.929 115.700 -0.105 0.000 2.441 54 S HA -0.245 4.225 4.470 0.000 0.000 0.242 54 S C 1.838 176.435 174.600 -0.004 0.000 1.018 54 S CA 1.403 59.575 58.200 -0.047 0.000 0.988 54 S CB -1.282 61.901 63.200 -0.028 0.000 0.778 54 S HN 0.242 nan 8.310 nan 0.000 0.498 55 Y N 0.489 120.697 120.300 -0.155 0.000 2.452 55 Y HA 0.428 4.978 4.550 0.000 0.000 0.262 55 Y C 1.607 177.452 175.900 -0.090 0.000 1.089 55 Y CA 0.315 58.347 58.100 -0.112 0.000 1.262 55 Y CB 0.682 39.066 38.460 -0.127 0.000 1.236 55 Y HN 0.349 nan 8.280 nan 0.000 0.512 56 G N 1.682 110.465 108.800 -0.028 0.000 2.159 56 G HA2 -0.341 3.619 3.960 0.000 0.000 0.256 56 G HA3 -0.341 3.619 3.960 0.000 0.000 0.256 56 G C 0.347 175.281 174.900 0.057 0.000 0.977 56 G CA 0.267 45.352 45.100 -0.025 0.000 0.652 56 G HN 0.429 nan 8.290 nan 0.000 0.531 57 R N 0.451 121.037 120.500 0.142 0.000 2.349 57 R HA 0.712 5.052 4.340 0.000 0.000 0.299 57 R C 0.190 176.561 176.300 0.119 0.000 1.027 57 R CA 0.337 56.541 56.100 0.174 0.000 0.958 57 R CB 0.772 31.225 30.300 0.255 0.000 1.047 57 R HN 0.728 nan 8.270 nan 0.000 0.468 58 A N 3.908 126.806 122.820 0.130 0.000 2.401 58 A HA 0.563 4.883 4.320 0.000 0.000 0.310 58 A C -1.389 176.173 177.584 -0.037 0.000 1.075 58 A CA -1.004 51.047 52.037 0.022 0.000 0.746 58 A CB 1.525 20.473 19.000 -0.088 0.000 1.277 58 A HN 0.832 nan 8.150 nan 0.000 0.425 59 N N -0.270 118.320 118.700 -0.183 0.000 2.312 59 N HA 0.672 5.412 4.740 0.000 0.000 0.296 59 N C -1.791 173.454 175.510 -0.441 0.000 1.193 59 N CA -0.072 52.934 53.050 -0.074 0.000 0.773 59 N CB 1.565 40.157 38.487 0.174 0.000 1.435 59 N HN 0.578 nan 8.380 nan 0.000 0.484 60 Y N -0.627 119.784 120.300 0.185 0.000 2.545 60 Y HA 0.289 4.839 4.550 0.000 0.000 0.348 60 Y C 0.453 176.500 175.900 0.243 0.000 1.002 60 Y CA -1.098 57.055 58.100 0.088 0.000 1.039 60 Y CB 1.097 39.579 38.460 0.038 0.000 1.271 60 Y HN 0.397 nan 8.280 nan 0.000 0.467 61 N N 2.007 120.917 118.700 0.349 0.000 2.434 61 N HA -0.033 4.707 4.740 0.000 0.000 0.268 61 N C 0.356 176.040 175.510 0.290 0.000 1.256 61 N CA 0.548 53.865 53.050 0.444 0.000 0.914 61 N CB 0.578 39.291 38.487 0.375 0.000 1.088 61 N HN 0.818 nan 8.380 nan 0.000 0.478 62 E N 2.886 123.237 120.200 0.251 0.000 2.285 62 E HA -0.072 4.278 4.350 0.000 0.000 0.194 62 E C 0.866 177.546 176.600 0.133 0.000 0.997 62 E CA 0.641 57.143 56.400 0.170 0.000 0.845 62 E CB 0.274 30.059 29.700 0.142 0.000 0.782 62 E HN 0.637 nan 8.360 nan 0.000 0.491 63 K N 0.960 121.447 120.400 0.146 0.000 2.362 63 K HA 0.003 4.323 4.320 0.000 0.000 0.200 63 K C 1.383 178.046 176.600 0.106 0.000 1.046 63 K CA 0.601 56.958 56.287 0.115 0.000 0.952 63 K CB -0.139 32.433 32.500 0.119 0.000 0.753 63 K HN 0.277 nan 8.250 nan 0.000 0.466 64 I N -1.079 119.563 120.570 0.120 0.000 2.910 64 I HA 0.178 4.348 4.170 0.000 0.000 0.310 64 I C -0.413 175.751 176.117 0.079 0.000 1.043 64 I CA -1.410 59.950 61.300 0.100 0.000 1.053 64 I CB 1.482 39.551 38.000 0.115 0.000 1.242 64 I HN -0.174 nan 8.210 nan 0.000 0.452 65 Q N 2.741 122.577 119.800 0.060 0.000 2.337 65 Q HA 0.111 4.451 4.340 0.000 0.000 0.270 65 Q C -0.772 175.240 176.000 0.021 0.000 1.002 65 Q CA -0.067 55.757 55.803 0.035 0.000 0.888 65 Q CB 0.657 29.414 28.738 0.031 0.000 1.222 65 Q HN 0.663 nan 8.270 nan 0.000 0.400 66 K N 2.946 123.336 120.400 -0.017 0.000 2.262 66 K HA 0.046 4.366 4.320 0.000 0.000 0.288 66 K C 0.226 176.776 176.600 -0.084 0.000 1.090 66 K CA -0.191 56.054 56.287 -0.070 0.000 0.918 66 K CB 0.392 32.795 32.500 -0.162 0.000 1.139 66 K HN 0.363 nan 8.250 nan 0.000 0.462 67 K N 1.424 121.790 120.400 -0.056 0.000 2.354 67 K HA 0.134 4.454 4.320 0.000 0.000 0.194 67 K C 0.182 176.719 176.600 -0.106 0.000 1.038 67 K CA 0.047 56.295 56.287 -0.065 0.000 1.052 67 K CB 1.103 33.589 32.500 -0.024 0.000 0.861 67 K HN 0.517 nan 8.250 nan 0.000 0.535 68 A N 1.038 123.793 122.820 -0.109 0.000 2.325 68 A HA 0.624 4.944 4.320 0.000 0.000 0.333 68 A C -0.580 176.938 177.584 -0.109 0.000 1.155 68 A CA -0.247 51.724 52.037 -0.111 0.000 0.814 68 A CB 1.070 20.036 19.000 -0.056 0.000 1.206 68 A HN 0.002 nan 8.150 nan 0.000 0.482 69 T N 2.469 116.984 114.554 -0.066 0.000 2.937 69 T HA 0.506 4.856 4.350 0.000 0.000 0.297 69 T C -0.669 174.056 174.700 0.042 0.000 0.991 69 T CA -0.170 61.937 62.100 0.011 0.000 0.990 69 T CB 0.508 69.341 68.868 -0.059 0.000 0.991 69 T HN 0.483 nan 8.240 nan 0.000 0.440 70 L N 3.564 124.888 121.223 0.168 0.000 2.322 70 L HA 0.830 5.170 4.340 0.000 0.000 0.279 70 L C 0.622 177.553 176.870 0.100 0.000 1.036 70 L CA -0.805 54.071 54.840 0.060 0.000 0.807 70 L CB 1.718 43.795 42.059 0.030 0.000 1.226 70 L HN 0.752 nan 8.230 nan 0.000 0.433 71 T N -0.692 113.938 114.554 0.127 0.000 2.864 71 T HA 0.880 5.230 4.350 0.000 0.000 0.299 71 T C -0.858 173.970 174.700 0.213 0.000 1.166 71 T CA -0.789 61.400 62.100 0.149 0.000 1.007 71 T CB 2.280 71.229 68.868 0.135 0.000 1.219 71 T HN 0.772 nan 8.240 nan 0.000 0.506 72 A N 0.471 123.393 122.820 0.171 0.000 2.515 72 A HA 0.775 5.095 4.320 0.000 0.000 0.296 72 A C -1.581 176.099 177.584 0.160 0.000 1.094 72 A CA -0.702 51.418 52.037 0.139 0.000 0.718 72 A CB 1.866 20.887 19.000 0.035 0.000 1.307 72 A HN 0.919 nan 8.150 nan 0.000 0.408 73 D N 0.953 121.442 120.400 0.148 0.000 2.462 73 D HA 0.279 4.919 4.640 0.000 0.000 0.245 73 D C 0.425 176.756 176.300 0.052 0.000 1.122 73 D CA -0.328 53.759 54.000 0.146 0.000 0.864 73 D CB 1.113 42.085 40.800 0.288 0.000 1.098 73 D HN 0.540 nan 8.370 nan 0.000 0.541 74 K N 0.931 121.344 120.400 0.023 0.000 2.009 74 K HA -0.155 4.165 4.320 0.000 0.000 0.210 74 K C 2.112 178.711 176.600 -0.002 0.000 1.049 74 K CA 1.720 58.005 56.287 -0.003 0.000 0.929 74 K CB -0.009 32.484 32.500 -0.012 0.000 0.714 74 K HN 0.409 nan 8.250 nan 0.000 0.440 75 S N 1.227 116.932 115.700 0.009 0.000 2.359 75 S HA -0.168 4.302 4.470 0.000 0.000 0.224 75 S C 2.057 176.662 174.600 0.008 0.000 1.035 75 S CA 1.753 59.957 58.200 0.007 0.000 1.018 75 S CB -0.568 62.639 63.200 0.012 0.000 0.876 75 S HN 0.335 nan 8.310 nan 0.000 0.448 76 S N 0.277 115.992 115.700 0.025 0.000 2.631 76 S HA 0.316 4.786 4.470 0.000 0.000 0.217 76 S C 0.611 175.204 174.600 -0.012 0.000 0.958 76 S CA 0.233 58.447 58.200 0.022 0.000 0.920 76 S CB -0.527 62.714 63.200 0.068 0.000 0.776 76 S HN 0.433 nan 8.310 nan 0.000 0.517 77 S N 1.164 116.848 115.700 -0.026 0.000 3.549 77 S HA -0.129 4.342 4.470 0.000 0.000 0.366 77 S C -0.026 174.512 174.600 -0.103 0.000 1.012 77 S CA 1.009 59.174 58.200 -0.059 0.000 1.141 77 S CB -2.012 61.151 63.200 -0.061 0.000 0.910 77 S HN 0.798 nan 8.310 nan 0.000 0.471 78 T N 1.386 115.855 114.554 -0.142 0.000 2.841 78 T HA 0.721 5.071 4.350 0.000 0.000 0.283 78 T C -0.001 174.396 174.700 -0.505 0.000 1.000 78 T CA 0.021 61.912 62.100 -0.348 0.000 0.977 78 T CB 1.907 70.502 68.868 -0.455 0.000 0.979 78 T HN 0.498 nan 8.240 nan 0.000 0.446 79 A N 2.763 125.297 122.820 -0.476 0.000 2.324 79 A HA 0.895 5.215 4.320 0.000 0.000 0.330 79 A C -1.161 176.216 177.584 -0.344 0.000 1.165 79 A CA -0.626 51.270 52.037 -0.235 0.000 0.813 79 A CB 0.449 19.469 19.000 0.033 0.000 1.197 79 A HN 0.726 nan 8.150 nan 0.000 0.484 80 F N 0.677 120.737 119.950 0.184 0.000 2.551 80 F HA 0.650 5.177 4.527 0.000 0.000 0.316 80 F C 0.056 175.725 175.800 -0.219 0.000 1.089 80 F CA -0.528 57.491 58.000 0.031 0.000 0.915 80 F CB 2.429 41.413 39.000 -0.026 0.000 1.186 80 F HN 0.525 nan 8.300 nan 0.000 0.456 81 M N 3.351 122.722 119.600 -0.382 0.000 2.093 81 M HA 0.377 4.857 4.480 0.000 0.000 0.297 81 M C -1.292 174.764 176.300 -0.407 0.000 0.938 81 M CA -0.802 54.086 55.300 -0.687 0.000 0.920 81 M CB 1.411 33.076 32.600 -1.559 0.000 1.517 81 M HN 0.705 nan 8.290 nan 0.000 0.427 82 Q N 5.234 124.881 119.800 -0.256 0.000 2.349 82 Q HA 0.488 4.828 4.340 0.000 0.000 0.254 82 Q C -2.014 173.858 176.000 -0.213 0.000 0.980 82 Q CA -0.033 55.652 55.803 -0.197 0.000 0.924 82 Q CB 0.669 29.327 28.738 -0.134 0.000 1.209 82 Q HN 0.840 nan 8.270 nan 0.000 0.445 83 L N 3.340 124.423 121.223 -0.234 0.000 2.289 83 L HA 0.600 4.940 4.340 0.000 0.000 0.285 83 L C -0.176 176.609 176.870 -0.142 0.000 1.049 83 L CA -0.596 54.116 54.840 -0.212 0.000 0.804 83 L CB 1.531 43.416 42.059 -0.289 0.000 1.195 83 L HN 0.833 nan 8.230 nan 0.000 0.428 84 S N 0.146 115.782 115.700 -0.107 0.000 2.548 84 S HA 0.526 4.996 4.470 0.000 0.000 0.286 84 S C -0.108 174.460 174.600 -0.054 0.000 1.098 84 S CA -0.645 57.507 58.200 -0.079 0.000 0.930 84 S CB 1.872 65.025 63.200 -0.078 0.000 1.070 84 S HN 0.579 nan 8.310 nan 0.000 0.480 85 S N 0.891 116.566 115.700 -0.041 0.000 3.711 85 S HA -0.118 4.352 4.470 0.000 0.000 0.374 85 S C 0.244 174.837 174.600 -0.013 0.000 0.969 85 S CA 0.399 58.585 58.200 -0.024 0.000 1.198 85 S CB -2.078 61.108 63.200 -0.023 0.000 0.903 85 S HN 0.693 nan 8.310 nan 0.000 0.493 86 L N 0.970 122.186 121.223 -0.012 0.000 2.464 86 L HA 0.534 4.874 4.340 0.000 0.000 0.264 86 L C 1.183 178.066 176.870 0.021 0.000 1.199 86 L CA 0.213 55.056 54.840 0.005 0.000 0.818 86 L CB 0.498 42.558 42.059 0.002 0.000 1.102 86 L HN 0.588 nan 8.230 nan 0.000 0.473 87 T N -3.812 110.764 114.554 0.036 0.000 2.778 87 T HA 0.192 4.542 4.350 0.000 0.000 0.293 87 T C 0.794 175.528 174.700 0.056 0.000 1.144 87 T CA -0.093 62.032 62.100 0.042 0.000 1.010 87 T CB 1.294 70.184 68.868 0.037 0.000 1.325 87 T HN 0.592 nan 8.240 nan 0.000 0.515 88 S N -0.132 115.602 115.700 0.057 0.000 2.419 88 S HA -0.161 4.309 4.470 0.000 0.000 0.235 88 S C 1.433 176.072 174.600 0.065 0.000 1.019 88 S CA 1.486 59.725 58.200 0.066 0.000 0.982 88 S CB -0.925 62.312 63.200 0.062 0.000 0.789 88 S HN 0.777 nan 8.310 nan 0.000 0.490 89 E N 1.202 121.439 120.200 0.062 0.000 2.204 89 E HA -0.114 4.236 4.350 0.000 0.000 0.195 89 E C 0.867 177.516 176.600 0.082 0.000 0.990 89 E CA 1.148 57.588 56.400 0.066 0.000 0.821 89 E CB -0.175 29.562 29.700 0.063 0.000 0.750 89 E HN 0.648 nan 8.360 nan 0.000 0.477 90 D N 0.409 120.867 120.400 0.096 0.000 2.340 90 D HA 0.031 4.671 4.640 0.000 0.000 0.220 90 D C -0.100 176.314 176.300 0.189 0.000 1.039 90 D CA 0.272 54.363 54.000 0.153 0.000 0.866 90 D CB 0.342 41.218 40.800 0.126 0.000 0.913 90 D HN -0.111 nan 8.370 nan 0.000 0.523 91 S N 0.646 116.415 115.700 0.116 0.000 2.474 91 S HA 0.560 5.030 4.470 0.000 0.000 0.276 91 S C 0.232 174.855 174.600 0.040 0.000 1.227 91 S CA -0.393 57.867 58.200 0.100 0.000 1.050 91 S CB 1.285 64.527 63.200 0.070 0.000 0.939 91 S HN 0.352 nan 8.310 nan 0.000 0.490 92 A N 3.097 125.930 122.820 0.023 0.000 2.456 92 A HA 0.583 4.903 4.320 0.000 0.000 0.294 92 A C -1.312 176.159 177.584 -0.188 0.000 1.057 92 A CA -0.734 51.215 52.037 -0.146 0.000 0.623 92 A CB 0.404 19.226 19.000 -0.298 0.000 1.338 92 A HN 0.501 nan 8.150 nan 0.000 0.464 93 V N 0.687 120.441 119.914 -0.266 0.000 2.498 93 V HA 0.425 4.545 4.120 0.000 0.000 0.279 93 V C -1.078 174.749 176.094 -0.444 0.000 1.048 93 V CA 0.209 62.328 62.300 -0.301 0.000 0.967 93 V CB 0.545 32.139 31.823 -0.381 0.000 0.988 93 V HN 0.634 nan 8.190 nan 0.000 0.473 94 Y N 4.148 124.338 120.300 -0.183 0.000 2.328 94 Y HA 0.559 5.109 4.550 0.000 0.000 0.333 94 Y C -0.332 175.561 175.900 -0.012 0.000 0.958 94 Y CA -0.515 57.589 58.100 0.006 0.000 1.167 94 Y CB 1.196 39.729 38.460 0.122 0.000 1.151 94 Y HN 0.526 nan 8.280 nan 0.000 0.470 95 Y N 2.018 122.500 120.300 0.303 0.000 2.387 95 Y HA 0.537 5.087 4.550 0.000 0.000 0.330 95 Y C 0.476 176.359 175.900 -0.029 0.000 1.133 95 Y CA -1.268 56.951 58.100 0.197 0.000 1.152 95 Y CB 1.108 39.769 38.460 0.335 0.000 1.215 95 Y HN 0.655 nan 8.280 nan 0.000 0.466 96 c N 0.476 118.976 118.600 -0.167 0.000 2.470 96 c HA 1.028 5.598 4.570 0.000 0.000 0.341 96 c C -0.112 173.665 174.090 -0.522 0.000 1.190 96 c CA -0.904 54.949 56.329 -0.794 0.000 1.904 96 c CB 0.495 42.215 42.510 -1.315 0.000 2.354 96 c HN 1.016 nan 8.230 nan 0.000 0.509 97 A N 1.817 124.216 122.820 -0.701 0.000 2.556 97 A HA 0.900 5.220 4.320 0.000 0.000 0.294 97 A C -0.924 176.391 177.584 -0.449 0.000 1.091 97 A CA -0.673 50.897 52.037 -0.778 0.000 0.704 97 A CB 1.424 19.416 19.000 -1.680 0.000 1.300 97 A HN 1.087 nan 8.150 nan 0.000 0.406 98 R N 1.165 121.505 120.500 -0.267 0.000 2.562 98 R HA 0.546 4.886 4.340 0.000 0.000 0.298 98 R C -1.199 175.146 176.300 0.076 0.000 0.961 98 R CA -0.244 55.830 56.100 -0.043 0.000 0.881 98 R CB 1.455 31.740 30.300 -0.026 0.000 1.159 98 R HN 0.831 nan 8.270 nan 0.000 0.450 99 E N 4.074 124.390 120.200 0.194 0.000 2.224 99 E HA 0.220 4.570 4.350 0.000 0.000 0.265 99 E C -0.410 176.251 176.600 0.102 0.000 0.878 99 E CA -0.725 55.741 56.400 0.110 0.000 0.759 99 E CB 1.117 30.933 29.700 0.194 0.000 1.164 99 E HN 0.534 nan 8.360 nan 0.000 0.414 100 R N 2.426 122.898 120.500 -0.045 0.000 2.849 100 R HA 0.109 4.449 4.340 0.000 0.000 0.238 100 R C 0.889 177.209 176.300 0.033 0.000 1.403 100 R CA 0.623 56.746 56.100 0.038 0.000 1.303 100 R CB -0.621 29.678 30.300 -0.002 0.000 1.191 100 R HN 0.842 nan 8.270 nan 0.000 0.533 101 G N 2.095 110.948 108.800 0.088 0.000 2.153 101 G HA2 -0.298 3.662 3.960 0.000 0.000 0.252 101 G HA3 -0.298 3.662 3.960 0.000 0.000 0.252 101 G C -0.057 174.787 174.900 -0.094 0.000 0.994 101 G CA 0.646 45.785 45.100 0.065 0.000 0.698 101 G HN 0.524 nan 8.290 nan 0.000 0.521 102 D N -1.747 118.527 120.400 -0.209 0.000 2.571 102 D HA 0.443 5.083 4.640 0.000 0.000 0.239 102 D C 1.614 177.750 176.300 -0.273 0.000 1.267 102 D CA 0.248 54.122 54.000 -0.210 0.000 0.823 102 D CB -0.258 40.448 40.800 -0.157 0.000 1.056 102 D HN 1.375 nan 8.370 nan 0.000 0.494 103 G N 0.070 108.665 108.800 -0.342 0.000 2.225 103 G HA2 -0.288 3.672 3.960 0.000 0.000 0.254 103 G HA3 -0.288 3.672 3.960 0.000 0.000 0.254 103 G C 0.011 174.634 174.900 -0.460 0.000 0.988 103 G CA 0.586 45.470 45.100 -0.360 0.000 0.625 103 G HN 0.592 nan 8.290 nan 0.000 0.527 104 Y N -1.402 118.680 120.300 -0.365 0.000 2.562 104 Y HA 0.772 5.322 4.550 0.000 0.000 0.343 104 Y C -0.177 175.514 175.900 -0.349 0.000 1.025 104 Y CA -3.257 54.576 58.100 -0.446 0.000 1.082 104 Y CB 0.870 39.208 38.460 -0.204 0.000 1.264 104 Y HN -0.005 nan 8.280 nan 0.000 0.478 105 F N 1.851 121.843 119.950 0.071 0.000 2.406 105 F HA 0.512 5.039 4.527 0.000 0.000 0.358 105 F C 1.257 177.142 175.800 0.141 0.000 1.161 105 F CA -0.517 57.419 58.000 -0.107 0.000 1.185 105 F CB 0.999 39.746 39.000 -0.420 0.000 1.421 105 F HN 0.913 nan 8.300 nan 0.000 0.576 106 A N 2.558 125.569 122.820 0.317 0.000 1.908 106 A HA -0.040 4.280 4.320 0.000 0.000 0.218 106 A C 0.714 178.463 177.584 0.275 0.000 1.181 106 A CA 1.292 53.537 52.037 0.346 0.000 0.627 106 A CB -0.033 19.138 19.000 0.285 0.000 0.818 106 A HN 0.458 nan 8.150 nan 0.000 0.445 107 V N -2.045 117.972 119.914 0.173 0.000 2.888 107 V HA 0.596 4.716 4.120 0.000 0.000 0.309 107 V C -2.127 174.007 176.094 0.067 0.000 1.114 107 V CA -1.042 61.373 62.300 0.191 0.000 0.940 107 V CB 1.785 33.680 31.823 0.120 0.000 1.021 107 V HN 0.469 nan 8.190 nan 0.000 0.426 108 W N 3.037 124.325 121.300 -0.021 0.000 2.706 108 W HA 0.793 5.453 4.660 0.000 0.000 0.346 108 W C 0.654 177.156 176.519 -0.028 0.000 1.071 108 W CA -0.319 56.985 57.345 -0.068 0.000 1.206 108 W CB 1.552 30.930 29.460 -0.137 0.000 1.413 108 W HN 0.865 nan 8.180 nan 0.000 0.542 109 G N 0.294 109.223 108.800 0.214 0.000 2.651 109 G HA2 0.420 4.380 3.960 0.000 0.000 0.260 109 G HA3 0.420 4.380 3.960 0.000 0.000 0.260 109 G C 0.611 175.686 174.900 0.291 0.000 1.216 109 G CA -0.029 45.169 45.100 0.164 0.000 0.913 109 G HN 0.713 nan 8.290 nan 0.000 0.535 110 A N -1.060 121.877 122.820 0.194 0.000 2.123 110 A HA 0.540 4.860 4.320 0.000 0.000 0.214 110 A C 1.482 179.183 177.584 0.195 0.000 1.152 110 A CA 1.428 53.581 52.037 0.194 0.000 0.728 110 A CB -0.792 18.261 19.000 0.088 0.000 0.814 110 A HN 2.570 nan 8.150 nan 0.000 0.464 111 G N -1.937 106.935 108.800 0.120 0.000 2.719 111 G HA2 0.026 3.986 3.960 0.000 0.000 0.686 111 G HA3 0.026 3.986 3.960 0.000 0.000 0.686 111 G C -0.428 174.419 174.900 -0.088 0.000 1.201 111 G CA -0.330 44.688 45.100 -0.138 0.000 0.768 111 G HN 0.562 nan 8.290 nan 0.000 0.629 112 T N 2.494 117.020 114.554 -0.047 0.000 2.770 112 T HA 0.580 4.930 4.350 0.000 0.000 0.297 112 T C 0.614 175.312 174.700 -0.003 0.000 0.997 112 T CA 0.018 62.120 62.100 0.004 0.000 0.949 112 T CB 1.105 70.021 68.868 0.081 0.000 0.941 112 T HN 0.747 nan 8.240 nan 0.000 0.457 113 T N 3.904 118.427 114.554 -0.053 0.000 2.752 113 T HA 0.325 4.675 4.350 0.000 0.000 0.295 113 T C 0.284 174.977 174.700 -0.012 0.000 0.923 113 T CA -0.319 61.748 62.100 -0.056 0.000 1.112 113 T CB 0.270 69.074 68.868 -0.108 0.000 0.884 113 T HN 0.280 nan 8.240 nan 0.000 0.525 114 V N 4.411 124.365 119.914 0.066 0.000 2.483 114 V HA 0.507 4.627 4.120 0.000 0.000 0.295 114 V C 0.361 176.482 176.094 0.044 0.000 1.035 114 V CA -0.668 61.675 62.300 0.071 0.000 0.896 114 V CB 1.961 33.881 31.823 0.160 0.000 0.986 114 V HN 0.910 nan 8.190 nan 0.000 0.447 115 T N 3.841 118.400 114.554 0.008 0.000 2.841 115 T HA 0.477 4.827 4.350 0.000 0.000 0.285 115 T C -0.534 174.202 174.700 0.060 0.000 0.991 115 T CA -0.376 61.732 62.100 0.013 0.000 0.966 115 T CB 1.637 70.451 68.868 -0.089 0.000 0.962 115 T HN 0.313 nan 8.240 nan 0.000 0.438 116 V N 3.371 123.339 119.914 0.091 0.000 2.294 116 V HA 0.696 4.816 4.120 0.000 0.000 0.272 116 V C 0.060 176.235 176.094 0.136 0.000 1.027 116 V CA -0.317 62.040 62.300 0.096 0.000 0.823 116 V CB 0.797 32.666 31.823 0.076 0.000 1.030 116 V HN 0.913 nan 8.190 nan 0.000 0.457 117 S N 2.801 118.605 115.700 0.174 0.000 2.556 117 S HA 0.414 4.884 4.470 0.000 0.000 0.271 117 S C 0.763 175.451 174.600 0.146 0.000 1.135 117 S CA -0.310 58.013 58.200 0.205 0.000 0.858 117 S CB 2.397 65.856 63.200 0.433 0.000 1.114 117 S HN 0.496 nan 8.310 nan 0.000 0.468 118 S N 1.748 117.494 115.700 0.076 0.000 2.527 118 S HA 0.280 4.750 4.470 0.000 0.000 0.222 118 S C 1.142 175.747 174.600 0.009 0.000 0.985 118 S CA 0.455 58.677 58.200 0.037 0.000 0.921 118 S CB -0.416 62.788 63.200 0.008 0.000 0.772 118 S HN 0.918 nan 8.310 nan 0.000 0.529 119 A N 2.467 125.266 122.820 -0.036 0.000 2.339 119 A HA 0.286 4.606 4.320 0.000 0.000 0.272 119 A C 0.447 178.015 177.584 -0.026 0.000 1.182 119 A CA 0.022 51.938 52.037 -0.202 0.000 0.819 119 A CB 0.077 18.597 19.000 -0.800 0.000 1.115 119 A HN 0.523 nan 8.150 nan 0.000 0.512 120 K N -0.869 119.493 120.400 -0.064 0.000 2.318 120 K HA 0.592 4.912 4.320 0.000 0.000 0.249 120 K C -0.782 175.965 176.600 0.245 0.000 0.942 120 K CA -0.577 55.767 56.287 0.094 0.000 0.808 120 K CB 1.250 33.769 32.500 0.031 0.000 1.189 120 K HN 0.434 nan 8.250 nan 0.000 0.428 121 T N 1.725 116.438 114.554 0.265 0.000 2.932 121 T HA 0.149 4.499 4.350 0.000 0.000 0.312 121 T C -0.415 174.419 174.700 0.224 0.000 1.071 121 T CA 0.056 62.338 62.100 0.303 0.000 1.128 121 T CB 0.386 69.381 68.868 0.211 0.000 0.984 121 T HN 0.638 nan 8.240 nan 0.000 0.549 122 T N 4.503 119.197 114.554 0.232 0.000 3.483 122 T HA 0.347 4.697 4.350 0.000 0.000 0.329 122 T C -2.775 171.916 174.700 -0.015 0.000 1.014 122 T CA -0.948 61.221 62.100 0.116 0.000 1.056 122 T CB 1.900 70.844 68.868 0.126 0.000 1.090 122 T HN 0.349 nan 8.240 nan 0.000 0.460 123 P HA 0.281 nan 4.420 nan 0.000 0.270 123 P C -2.748 174.450 177.300 -0.169 0.000 1.223 123 P CA -1.298 61.667 63.100 -0.224 0.000 0.785 123 P CB -0.111 31.537 31.700 -0.088 0.000 0.923 124 P HA 0.166 nan 4.420 nan 0.000 0.286 124 P C -0.655 176.577 177.300 -0.113 0.000 1.261 124 P CA -0.380 62.681 63.100 -0.064 0.000 0.821 124 P CB 0.830 32.457 31.700 -0.122 0.000 1.013 125 S N 0.991 116.608 115.700 -0.138 0.000 2.438 125 S HA 0.310 4.780 4.470 0.000 0.000 0.293 125 S C 0.102 174.357 174.600 -0.574 0.000 1.141 125 S CA -0.540 57.443 58.200 -0.361 0.000 1.080 125 S CB 0.334 63.304 63.200 -0.384 0.000 0.978 125 S HN 0.194 nan 8.310 nan 0.000 0.479 126 V N 5.293 124.902 119.914 -0.509 0.000 2.350 126 V HA 0.419 4.539 4.120 0.000 0.000 0.276 126 V C -1.074 174.791 176.094 -0.382 0.000 1.028 126 V CA -0.643 61.435 62.300 -0.371 0.000 0.860 126 V CB -0.063 31.647 31.823 -0.188 0.000 0.990 126 V HN 0.721 nan 8.190 nan 0.000 0.453 127 Y N 5.146 125.476 120.300 0.049 0.000 2.468 127 Y HA 0.638 5.188 4.550 0.000 0.000 0.342 127 Y C -2.290 173.655 175.900 0.075 0.000 1.021 127 Y CA -3.184 54.950 58.100 0.057 0.000 1.079 127 Y CB 1.465 39.959 38.460 0.057 0.000 1.226 127 Y HN 0.430 nan 8.280 nan 0.000 0.460 128 P HA 0.397 nan 4.420 nan 0.000 0.276 128 P C -1.025 176.387 177.300 0.187 0.000 1.261 128 P CA -0.390 62.831 63.100 0.202 0.000 0.800 128 P CB 0.831 32.641 31.700 0.184 0.000 1.066 129 L N 0.199 121.523 121.223 0.169 0.000 2.534 129 L HA 0.561 4.901 4.340 0.000 0.000 0.259 129 L C -0.508 176.407 176.870 0.076 0.000 1.108 129 L CA -0.524 54.388 54.840 0.121 0.000 0.905 129 L CB 1.114 43.246 42.059 0.122 0.000 1.138 129 L HN 0.343 nan 8.230 nan 0.000 0.475 130 A N 2.807 125.685 122.820 0.096 0.000 2.320 130 A HA 0.965 5.285 4.320 0.000 0.000 0.334 130 A C -2.454 175.179 177.584 0.082 0.000 1.147 130 A CA -1.434 50.663 52.037 0.099 0.000 0.820 130 A CB 0.638 19.794 19.000 0.259 0.000 1.218 130 A HN 0.363 nan 8.150 nan 0.000 0.482 131 P HA 0.271 nan 4.420 nan 0.000 0.267 131 P C 0.490 177.841 177.300 0.085 0.000 1.201 131 P CA 0.240 63.376 63.100 0.060 0.000 0.775 131 P CB 0.434 32.174 31.700 0.067 0.000 0.854 132 G N 0.075 108.910 108.800 0.058 0.000 2.539 132 G HA2 0.138 4.098 3.960 0.000 0.000 0.258 132 G HA3 0.138 4.098 3.960 0.000 0.000 0.258 132 G C 1.182 176.116 174.900 0.057 0.000 1.202 132 G CA -0.242 44.890 45.100 0.053 0.000 0.851 132 G HN 0.458 nan 8.290 nan 0.000 0.556 133 S N 0.419 116.149 115.700 0.050 0.000 2.420 133 S HA -0.139 4.331 4.470 0.000 0.000 0.237 133 S C 2.378 177.001 174.600 0.038 0.000 1.023 133 S CA 1.902 60.129 58.200 0.045 0.000 0.991 133 S CB -0.243 62.977 63.200 0.033 0.000 0.792 133 S HN 0.860 nan 8.310 nan 0.000 0.488 134 A N 0.127 122.966 122.820 0.032 0.000 2.195 134 A HA 0.666 4.986 4.320 0.000 0.000 0.210 134 A C 1.004 178.604 177.584 0.027 0.000 1.165 134 A CA 0.488 52.541 52.037 0.026 0.000 0.806 134 A CB -0.435 18.577 19.000 0.019 0.000 0.847 134 A HN 0.599 nan 8.150 nan 0.000 0.482 135 A N 2.091 124.931 122.820 0.033 0.000 2.505 135 A HA 0.411 4.731 4.320 0.000 0.000 0.271 135 A C 0.716 178.321 177.584 0.035 0.000 1.112 135 A CA -0.317 51.739 52.037 0.031 0.000 0.781 135 A CB -0.138 18.882 19.000 0.033 0.000 1.059 135 A HN 0.586 nan 8.150 nan 0.000 0.508 136 Q N 2.175 121.991 119.800 0.027 0.000 2.354 136 Q HA 0.389 4.729 4.340 0.000 0.000 0.244 136 Q C -0.213 175.804 176.000 0.028 0.000 0.969 136 Q CA 0.066 55.885 55.803 0.027 0.000 0.885 136 Q CB 0.773 29.523 28.738 0.020 0.000 1.241 136 Q HN 0.533 nan 8.270 nan 0.000 0.461 137 T N 1.070 115.643 114.554 0.032 0.000 2.907 137 T HA 0.396 4.746 4.350 0.000 0.000 0.292 137 T C -0.437 174.277 174.700 0.023 0.000 1.043 137 T CA -0.643 61.475 62.100 0.031 0.000 1.003 137 T CB 1.479 70.378 68.868 0.052 0.000 1.084 137 T HN 0.648 nan 8.240 nan 0.000 0.483 138 N N 0.251 118.960 118.700 0.015 0.000 2.786 138 N HA 0.225 4.965 4.740 0.000 0.000 0.315 138 N C 1.582 177.100 175.510 0.013 0.000 1.359 138 N CA 0.256 53.312 53.050 0.011 0.000 0.846 138 N CB 1.094 39.584 38.487 0.004 0.000 1.117 138 N HN 0.715 nan 8.380 nan 0.000 0.541 139 S N -0.568 115.136 115.700 0.007 0.000 2.555 139 S HA 0.113 4.583 4.470 0.000 0.000 0.230 139 S C 0.642 175.244 174.600 0.003 0.000 0.978 139 S CA 0.569 58.774 58.200 0.008 0.000 0.934 139 S CB 0.055 63.258 63.200 0.004 0.000 0.766 139 S HN 0.333 nan 8.310 nan 0.000 0.533 140 M N 1.171 120.767 119.600 -0.007 0.000 2.572 140 M HA 0.610 5.090 4.480 0.000 0.000 0.299 140 M C -0.924 175.354 176.300 -0.037 0.000 1.205 140 M CA -0.860 54.424 55.300 -0.027 0.000 0.876 140 M CB 1.819 34.393 32.600 -0.044 0.000 1.728 140 M HN 0.017 nan 8.290 nan 0.000 0.458 141 V N 1.036 120.907 119.914 -0.072 0.000 2.914 141 V HA 0.788 4.908 4.120 0.000 0.000 0.314 141 V C -0.946 175.025 176.094 -0.205 0.000 1.084 141 V CA -0.111 62.123 62.300 -0.110 0.000 0.963 141 V CB 2.473 34.238 31.823 -0.097 0.000 1.025 141 V HN 0.952 nan 8.190 nan 0.000 0.432 142 T N 7.300 121.727 114.554 -0.211 0.000 2.792 142 T HA 0.695 5.045 4.350 0.000 0.000 0.280 142 T C -0.593 173.923 174.700 -0.306 0.000 0.990 142 T CA -0.216 61.737 62.100 -0.245 0.000 0.960 142 T CB 1.010 69.794 68.868 -0.140 0.000 0.939 142 T HN 0.577 nan 8.240 nan 0.000 0.439 143 L N 1.496 122.480 121.223 -0.399 0.000 2.257 143 L HA 1.008 5.348 4.340 0.000 0.000 0.257 143 L C 0.513 177.218 176.870 -0.275 0.000 1.033 143 L CA -1.085 53.534 54.840 -0.367 0.000 0.835 143 L CB 2.240 43.972 42.059 -0.544 0.000 1.398 143 L HN 0.826 nan 8.230 nan 0.000 0.429 144 G N -0.792 107.987 108.800 -0.035 0.000 2.550 144 G HA2 0.565 4.525 3.960 0.000 0.000 0.293 144 G HA3 0.565 4.525 3.960 0.000 0.000 0.293 144 G C -1.877 173.276 174.900 0.421 0.000 1.402 144 G CA -0.361 44.864 45.100 0.208 0.000 0.784 144 G HN 0.933 nan 8.290 nan 0.000 0.482 145 c N -0.858 118.009 118.600 0.445 0.000 2.686 145 c HA 0.814 5.384 4.570 0.000 0.000 0.318 145 c C -0.725 173.492 174.090 0.211 0.000 1.160 145 c CA -1.113 55.377 56.329 0.269 0.000 1.396 145 c CB 0.488 43.076 42.510 0.130 0.000 1.924 145 c HN 1.042 nan 8.230 nan 0.000 0.471 146 L N 4.069 125.404 121.223 0.186 0.000 2.276 146 L HA 0.790 5.130 4.340 0.000 0.000 0.286 146 L C -0.471 176.462 176.870 0.105 0.000 1.061 146 L CA -0.013 54.937 54.840 0.183 0.000 0.807 146 L CB 1.368 43.572 42.059 0.243 0.000 1.177 146 L HN 0.730 nan 8.230 nan 0.000 0.429 147 V N 6.119 126.108 119.914 0.126 0.000 2.376 147 V HA 0.559 4.679 4.120 0.000 0.000 0.287 147 V C -0.268 175.958 176.094 0.220 0.000 1.015 147 V CA -0.642 61.722 62.300 0.108 0.000 0.834 147 V CB 0.940 32.834 31.823 0.120 0.000 1.001 147 V HN 0.889 nan 8.190 nan 0.000 0.428 148 K N 2.245 122.735 120.400 0.149 0.000 2.495 148 K HA 0.831 5.151 4.320 0.000 0.000 0.268 148 K C 0.461 177.136 176.600 0.125 0.000 1.008 148 K CA -0.409 55.970 56.287 0.153 0.000 0.882 148 K CB 2.184 34.765 32.500 0.136 0.000 1.443 148 K HN 0.972 nan 8.250 nan 0.000 0.447 149 G N 0.454 109.291 108.800 0.062 0.000 2.147 149 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 149 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 149 G C -0.562 174.402 174.900 0.106 0.000 1.005 149 G CA 0.934 46.066 45.100 0.053 0.000 0.713 149 G HN 0.784 nan 8.290 nan 0.000 0.515 150 Y N -1.789 118.561 120.300 0.083 0.000 2.534 150 Y HA 0.884 5.434 4.550 0.000 0.000 0.329 150 Y C -0.500 175.613 175.900 0.355 0.000 1.154 150 Y CA -3.177 54.966 58.100 0.072 0.000 1.192 150 Y CB 1.464 39.860 38.460 -0.107 0.000 1.275 150 Y HN 0.528 nan 8.280 nan 0.000 0.491 151 F N 2.925 123.130 119.950 0.426 0.000 2.680 151 F HA 0.530 5.057 4.527 0.000 0.000 0.315 151 F C -3.089 172.978 175.800 0.445 0.000 1.099 151 F CA -1.700 56.569 58.000 0.447 0.000 1.033 151 F CB 2.009 41.142 39.000 0.221 0.000 1.285 151 F HN 0.500 nan 8.300 nan 0.000 0.457 152 P HA 0.280 nan 4.420 nan 0.000 0.314 152 P C -0.964 176.260 177.300 -0.126 0.000 1.306 152 P CA -0.271 62.353 63.100 -0.794 0.000 0.782 152 P CB 1.305 32.434 31.700 -0.952 0.000 1.337 153 E N 0.193 120.202 120.200 -0.319 0.000 2.392 153 E HA 0.210 4.560 4.350 0.000 0.000 0.256 153 E C -1.779 174.683 176.600 -0.230 0.000 1.145 153 E CA -0.879 55.370 56.400 -0.252 0.000 0.929 153 E CB -0.018 29.410 29.700 -0.453 0.000 0.998 153 E HN 0.436 nan 8.360 nan 0.000 0.442 154 P HA 0.385 nan 4.420 nan 0.000 0.332 154 P C -1.051 176.100 177.300 -0.248 0.000 1.256 154 P CA -0.498 62.498 63.100 -0.174 0.000 0.819 154 P CB 1.376 32.987 31.700 -0.148 0.000 1.377 155 V N -4.996 114.784 119.914 -0.223 0.000 2.971 155 V HA 0.722 4.842 4.120 0.000 0.000 0.309 155 V C -0.896 175.106 176.094 -0.153 0.000 1.130 155 V CA -0.507 61.642 62.300 -0.252 0.000 0.964 155 V CB 1.380 32.949 31.823 -0.424 0.000 1.029 155 V HN 0.465 nan 8.190 nan 0.000 0.427 156 T N 3.093 117.567 114.554 -0.134 0.000 2.792 156 T HA 0.688 5.038 4.350 0.000 0.000 0.280 156 T C -0.505 174.129 174.700 -0.110 0.000 0.990 156 T CA -0.400 61.642 62.100 -0.097 0.000 0.960 156 T CB 1.450 70.268 68.868 -0.084 0.000 0.939 156 T HN 0.788 nan 8.240 nan 0.000 0.439 157 V N 4.419 124.276 119.914 -0.094 0.000 2.409 157 V HA 0.668 4.788 4.120 0.000 0.000 0.291 157 V C 0.441 176.446 176.094 -0.148 0.000 1.020 157 V CA -0.798 61.411 62.300 -0.151 0.000 0.848 157 V CB 1.484 33.241 31.823 -0.111 0.000 0.990 157 V HN 1.099 nan 8.190 nan 0.000 0.430 158 T N 0.319 114.726 114.554 -0.246 0.000 2.924 158 T HA 0.715 5.065 4.350 0.000 0.000 0.291 158 T C -1.324 173.161 174.700 -0.359 0.000 1.045 158 T CA -0.727 61.276 62.100 -0.161 0.000 1.015 158 T CB 1.814 70.633 68.868 -0.081 0.000 1.103 158 T HN 0.443 nan 8.240 nan 0.000 0.496 159 W N 1.225 122.513 121.300 -0.021 0.000 2.411 159 W HA 0.545 5.205 4.660 0.000 0.000 0.317 159 W C -0.053 176.460 176.519 -0.010 0.000 1.030 159 W CA -0.386 56.948 57.345 -0.018 0.000 1.239 159 W CB 0.751 30.192 29.460 -0.032 0.000 1.304 159 W HN 0.804 nan 8.180 nan 0.000 0.437 160 N N 2.096 120.886 118.700 0.149 0.000 2.756 160 N HA -0.225 4.515 4.740 0.000 0.000 0.248 160 N C 0.181 175.724 175.510 0.055 0.000 1.062 160 N CA 1.479 54.591 53.050 0.104 0.000 0.696 160 N CB -1.699 36.869 38.487 0.135 0.000 0.946 160 N HN 0.508 nan 8.380 nan 0.000 0.548 161 S N -2.629 113.078 115.700 0.011 0.000 3.533 161 S HA -0.160 4.310 4.470 0.000 0.000 0.347 161 S C 1.485 176.092 174.600 0.011 0.000 1.101 161 S CA 1.922 60.119 58.200 -0.005 0.000 1.009 161 S CB -1.463 61.736 63.200 -0.002 0.000 0.916 161 S HN 1.624 nan 8.310 nan 0.000 0.496 162 G N -0.214 108.605 108.800 0.032 0.000 2.313 162 G HA2 -0.336 3.624 3.960 0.000 0.000 0.215 162 G HA3 -0.336 3.624 3.960 0.000 0.000 0.215 162 G C 0.975 175.906 174.900 0.051 0.000 1.023 162 G CA 0.648 45.772 45.100 0.040 0.000 0.626 162 G HN 1.606 nan 8.290 nan 0.000 0.503 163 S N -0.526 115.204 115.700 0.050 0.000 2.465 163 S HA 0.222 4.692 4.470 0.000 0.000 0.241 163 S C 0.976 175.608 174.600 0.052 0.000 1.000 163 S CA 1.506 59.734 58.200 0.046 0.000 0.964 163 S CB 0.161 63.387 63.200 0.044 0.000 0.763 163 S HN 1.057 nan 8.310 nan 0.000 0.512 164 L N 1.757 123.030 121.223 0.083 0.000 2.387 164 L HA 0.548 4.888 4.340 0.000 0.000 0.259 164 L C 0.441 177.359 176.870 0.081 0.000 1.050 164 L CA -0.093 54.793 54.840 0.077 0.000 0.922 164 L CB 0.878 43.010 42.059 0.121 0.000 1.280 164 L HN 0.077 nan 8.230 nan 0.000 0.449 165 S N -0.150 115.570 115.700 0.034 0.000 2.506 165 S HA 0.123 4.594 4.470 0.000 0.000 0.230 165 S C 0.758 175.342 174.600 -0.027 0.000 1.066 165 S CA 0.072 58.287 58.200 0.024 0.000 0.940 165 S CB 0.212 63.424 63.200 0.020 0.000 0.818 165 S HN 0.573 nan 8.310 nan 0.000 0.518 166 S N 0.679 116.354 115.700 -0.040 0.000 2.549 166 S HA 0.416 4.886 4.470 0.000 0.000 0.286 166 S C 1.143 175.664 174.600 -0.133 0.000 1.314 166 S CA 0.708 58.867 58.200 -0.068 0.000 1.062 166 S CB 0.154 63.325 63.200 -0.049 0.000 0.865 166 S HN 0.904 nan 8.310 nan 0.000 0.498 167 G N 2.559 111.251 108.800 -0.179 0.000 2.147 167 G HA2 -0.186 3.774 3.960 0.000 0.000 0.244 167 G HA3 -0.186 3.774 3.960 0.000 0.000 0.244 167 G C -0.138 174.498 174.900 -0.440 0.000 1.005 167 G CA 0.121 45.048 45.100 -0.289 0.000 0.713 167 G HN 0.967 nan 8.290 nan 0.000 0.515 168 V N 0.198 119.880 119.914 -0.387 0.000 2.555 168 V HA 0.693 4.813 4.120 0.000 0.000 0.302 168 V C -0.065 175.834 176.094 -0.325 0.000 1.038 168 V CA -0.784 61.299 62.300 -0.362 0.000 0.887 168 V CB 1.820 33.571 31.823 -0.120 0.000 0.991 168 V HN 0.421 nan 8.190 nan 0.000 0.434 169 H N 1.318 120.292 119.070 -0.159 0.000 2.924 169 H HA 0.482 5.038 4.556 0.000 0.000 0.333 169 H C -0.772 174.354 175.328 -0.337 0.000 0.979 169 H CA -0.582 55.287 56.048 -0.299 0.000 1.326 169 H CB 1.812 31.305 29.762 -0.449 0.000 1.600 169 H HN 0.590 nan 8.280 nan 0.000 0.520 170 T N 4.431 118.893 114.554 -0.154 0.000 2.788 170 T HA 0.234 4.584 4.350 0.000 0.000 0.296 170 T C -0.112 174.476 174.700 -0.187 0.000 1.009 170 T CA -0.669 61.388 62.100 -0.073 0.000 0.949 170 T CB 0.068 68.963 68.868 0.044 0.000 0.946 170 T HN 0.208 nan 8.240 nan 0.000 0.453 171 F N 3.430 123.451 119.950 0.118 0.000 2.450 171 F HA 0.346 4.873 4.527 0.000 0.000 0.339 171 F C -1.620 174.231 175.800 0.084 0.000 1.146 171 F CA -2.123 55.928 58.000 0.086 0.000 1.267 171 F CB -0.225 38.824 39.000 0.082 0.000 1.178 171 F HN 0.324 nan 8.300 nan 0.000 0.585 172 P HA 0.180 nan 4.420 nan 0.000 0.269 172 P C -0.904 176.507 177.300 0.186 0.000 1.209 172 P CA -0.268 62.927 63.100 0.157 0.000 0.776 172 P CB 0.536 32.311 31.700 0.124 0.000 0.876 173 A N 2.427 125.347 122.820 0.167 0.000 2.425 173 A HA 0.451 4.771 4.320 0.000 0.000 0.242 173 A C 0.066 177.785 177.584 0.226 0.000 1.077 173 A CA -0.152 52.012 52.037 0.210 0.000 0.781 173 A CB -0.100 19.017 19.000 0.194 0.000 1.020 173 A HN 0.465 nan 8.150 nan 0.000 0.494 174 V N 0.242 120.281 119.914 0.209 0.000 2.604 174 V HA 0.728 4.848 4.120 0.000 0.000 0.305 174 V C -0.567 175.570 176.094 0.071 0.000 1.043 174 V CA -0.976 61.406 62.300 0.138 0.000 0.888 174 V CB 1.248 33.112 31.823 0.068 0.000 0.995 174 V HN 0.901 nan 8.190 nan 0.000 0.429 175 L N 3.752 124.963 121.223 -0.021 0.000 2.275 175 L HA 0.704 5.044 4.340 0.000 0.000 0.288 175 L C -0.271 176.489 176.870 -0.184 0.000 1.046 175 L CA 0.309 54.977 54.840 -0.285 0.000 0.805 175 L CB 1.191 43.056 42.059 -0.324 0.000 1.193 175 L HN 1.038 nan 8.230 nan 0.000 0.426 176 Q N 3.297 122.967 119.800 -0.216 0.000 2.296 176 Q HA 0.362 4.702 4.340 0.000 0.000 0.254 176 Q C -0.733 175.176 176.000 -0.152 0.000 0.936 176 Q CA -0.299 55.420 55.803 -0.138 0.000 0.834 176 Q CB 1.402 30.087 28.738 -0.089 0.000 1.340 176 Q HN 0.775 nan 8.270 nan 0.000 0.428 177 S N 3.892 119.509 115.700 -0.137 0.000 3.711 177 S HA -0.149 4.321 4.470 0.000 0.000 0.374 177 S C -0.520 173.964 174.600 -0.194 0.000 0.969 177 S CA 1.135 59.253 58.200 -0.137 0.000 1.198 177 S CB -1.209 61.930 63.200 -0.101 0.000 0.903 177 S HN 1.017 nan 8.310 nan 0.000 0.493 178 D N -1.225 119.021 120.400 -0.256 0.000 2.911 178 D HA -0.205 4.435 4.640 0.000 0.000 0.227 178 D C -0.203 175.876 176.300 -0.367 0.000 1.164 178 D CA 1.551 55.312 54.000 -0.398 0.000 0.782 178 D CB -1.228 39.303 40.800 -0.448 0.000 1.094 178 D HN 0.707 nan 8.370 nan 0.000 0.425 179 L N -0.477 120.573 121.223 -0.288 0.000 2.455 179 L HA 0.450 4.790 4.340 0.000 0.000 0.264 179 L C -0.466 176.196 176.870 -0.348 0.000 0.968 179 L CA -1.069 53.654 54.840 -0.194 0.000 0.827 179 L CB 1.645 43.635 42.059 -0.115 0.000 1.317 179 L HN -0.169 nan 8.230 nan 0.000 0.407 180 Y N 0.471 120.585 120.300 -0.309 0.000 2.419 180 Y HA 0.630 5.180 4.550 0.000 0.000 0.328 180 Y C 0.320 175.865 175.900 -0.591 0.000 1.162 180 Y CA -0.297 57.487 58.100 -0.527 0.000 1.174 180 Y CB 2.262 40.198 38.460 -0.874 0.000 1.228 180 Y HN 0.372 nan 8.280 nan 0.000 0.473 181 T N 4.139 118.635 114.554 -0.096 0.000 2.952 181 T HA 0.664 5.014 4.350 0.000 0.000 0.305 181 T C -1.577 173.219 174.700 0.161 0.000 1.064 181 T CA -0.701 61.425 62.100 0.043 0.000 1.008 181 T CB 1.264 70.161 68.868 0.048 0.000 1.078 181 T HN 0.499 nan 8.240 nan 0.000 0.459 182 L N -0.450 120.921 121.223 0.247 0.000 2.600 182 L HA 1.012 5.352 4.340 0.000 0.000 0.257 182 L C -0.974 176.048 176.870 0.253 0.000 1.048 182 L CA -0.715 54.280 54.840 0.258 0.000 0.869 182 L CB 1.718 43.955 42.059 0.297 0.000 1.482 182 L HN 0.503 nan 8.230 nan 0.000 0.408 183 S N -0.067 115.814 115.700 0.302 0.000 2.548 183 S HA 0.831 5.301 4.470 0.000 0.000 0.286 183 S C -1.080 173.783 174.600 0.438 0.000 1.098 183 S CA -0.572 57.819 58.200 0.320 0.000 0.930 183 S CB 1.812 65.167 63.200 0.257 0.000 1.070 183 S HN 0.932 nan 8.310 nan 0.000 0.480 184 S N 1.153 117.088 115.700 0.391 0.000 2.568 184 S HA 0.797 5.267 4.470 0.000 0.000 0.302 184 S C -0.748 174.104 174.600 0.420 0.000 1.082 184 S CA -0.481 57.966 58.200 0.412 0.000 1.009 184 S CB 1.466 64.943 63.200 0.460 0.000 1.069 184 S HN 0.690 nan 8.310 nan 0.000 0.500 185 S N 2.427 118.259 115.700 0.219 0.000 2.526 185 S HA 0.804 5.274 4.470 0.000 0.000 0.293 185 S C -1.361 172.987 174.600 -0.421 0.000 1.092 185 S CA -0.551 57.640 58.200 -0.016 0.000 0.980 185 S CB 1.516 64.806 63.200 0.151 0.000 1.048 185 S HN 0.926 nan 8.310 nan 0.000 0.483 186 V N 3.226 122.734 119.914 -0.677 0.000 2.888 186 V HA 0.764 4.884 4.120 0.000 0.000 0.309 186 V C -1.122 174.632 176.094 -0.566 0.000 1.114 186 V CA -0.146 61.644 62.300 -0.849 0.000 0.940 186 V CB 2.413 33.301 31.823 -1.558 0.000 1.021 186 V HN 1.037 nan 8.190 nan 0.000 0.426 187 T N 5.760 120.053 114.554 -0.435 0.000 2.847 187 T HA 0.637 4.987 4.350 0.000 0.000 0.291 187 T C -0.623 173.931 174.700 -0.243 0.000 0.998 187 T CA -0.293 61.624 62.100 -0.305 0.000 0.967 187 T CB 1.247 69.978 68.868 -0.229 0.000 0.954 187 T HN 1.052 nan 8.240 nan 0.000 0.441 188 V N 1.845 121.631 119.914 -0.214 0.000 2.960 188 V HA 0.825 4.945 4.120 0.000 0.000 0.315 188 V C -3.052 173.000 176.094 -0.070 0.000 1.087 188 V CA -3.486 58.737 62.300 -0.128 0.000 0.982 188 V CB 1.635 33.395 31.823 -0.106 0.000 1.039 188 V HN 0.438 nan 8.190 nan 0.000 0.437 189 P HA 0.165 nan 4.420 nan 0.000 0.268 189 P C 1.009 178.332 177.300 0.038 0.000 1.204 189 P CA 0.502 63.602 63.100 0.001 0.000 0.768 189 P CB 0.870 32.576 31.700 0.010 0.000 0.842 190 S N 1.572 117.298 115.700 0.044 0.000 2.400 190 S HA -0.202 4.268 4.470 0.000 0.000 0.232 190 S C 1.763 176.437 174.600 0.124 0.000 1.025 190 S CA 1.683 59.940 58.200 0.095 0.000 0.993 190 S CB -1.394 61.849 63.200 0.072 0.000 0.808 190 S HN 0.548 nan 8.310 nan 0.000 0.478 191 S N 2.099 117.846 115.700 0.079 0.000 2.481 191 S HA -0.033 4.437 4.470 0.000 0.000 0.231 191 S C 1.858 176.505 174.600 0.078 0.000 0.996 191 S CA 0.820 59.060 58.200 0.067 0.000 0.942 191 S CB -0.716 62.509 63.200 0.041 0.000 0.768 191 S HN 0.780 nan 8.310 nan 0.000 0.520 192 S N -1.157 114.605 115.700 0.103 0.000 2.528 192 S HA 0.168 4.638 4.470 0.000 0.000 0.219 192 S C -0.071 174.646 174.600 0.195 0.000 0.985 192 S CA -0.696 57.572 58.200 0.113 0.000 0.914 192 S CB -0.447 62.807 63.200 0.091 0.000 0.776 192 S HN 0.746 nan 8.310 nan 0.000 0.526 193 W N 2.712 124.011 121.300 -0.002 0.000 2.736 193 W HA 0.594 5.254 4.660 0.000 0.000 0.335 193 W C -2.593 173.930 176.519 0.006 0.000 1.059 193 W CA -2.034 55.313 57.345 0.004 0.000 1.226 193 W CB 1.845 31.304 29.460 -0.001 0.000 1.416 193 W HN -0.152 nan 8.180 nan 0.000 0.505 194 P HA 0.007 nan 4.420 nan 0.000 0.258 194 P C 1.009 178.127 177.300 -0.304 0.000 1.416 194 P CA 0.587 63.109 63.100 -0.964 0.000 0.927 194 P CB 0.177 31.046 31.700 -1.386 0.000 1.444 195 S N -0.149 115.466 115.700 -0.141 0.000 2.387 195 S HA -0.154 4.316 4.470 0.000 0.000 0.230 195 S C 0.752 175.345 174.600 -0.011 0.000 1.035 195 S CA 0.857 59.020 58.200 -0.062 0.000 1.014 195 S CB -0.769 62.416 63.200 -0.024 0.000 0.836 195 S HN 0.326 nan 8.310 nan 0.000 0.466 196 E N 1.425 121.653 120.200 0.046 0.000 2.158 196 E HA 0.392 4.742 4.350 0.000 0.000 0.271 196 E C -0.767 175.923 176.600 0.149 0.000 0.911 196 E CA -0.488 55.962 56.400 0.084 0.000 0.767 196 E CB 1.507 31.263 29.700 0.092 0.000 1.120 196 E HN 0.092 nan 8.360 nan 0.000 0.405 197 T N 1.430 116.060 114.554 0.126 0.000 2.906 197 T HA 0.095 4.445 4.350 0.000 0.000 0.320 197 T C -0.170 174.671 174.700 0.236 0.000 1.088 197 T CA 0.080 62.285 62.100 0.175 0.000 1.120 197 T CB 0.404 69.343 68.868 0.119 0.000 1.000 197 T HN 0.134 nan 8.240 nan 0.000 0.550 198 V N 3.275 123.368 119.914 0.299 0.000 2.555 198 V HA 0.333 4.453 4.120 0.000 0.000 0.283 198 V C -0.203 176.095 176.094 0.340 0.000 1.020 198 V CA -0.764 61.720 62.300 0.307 0.000 0.883 198 V CB 1.954 33.922 31.823 0.241 0.000 1.030 198 V HN 1.013 nan 8.190 nan 0.000 0.448 199 T N 3.254 117.974 114.554 0.276 0.000 2.863 199 T HA 0.448 4.798 4.350 0.000 0.000 0.285 199 T C -0.278 174.390 174.700 -0.055 0.000 1.009 199 T CA -0.433 61.750 62.100 0.139 0.000 0.989 199 T CB 1.641 70.544 68.868 0.059 0.000 1.004 199 T HN 0.874 nan 8.240 nan 0.000 0.455 200 c N 3.429 121.792 118.600 -0.396 0.000 2.303 200 c HA 0.722 5.292 4.570 0.000 0.000 0.326 200 c C -0.347 173.425 174.090 -0.530 0.000 1.285 200 c CA -1.058 54.661 56.329 -1.017 0.000 1.675 200 c CB -1.211 40.315 42.510 -1.640 0.000 2.289 200 c HN 0.873 nan 8.230 nan 0.000 0.512 201 N N 2.954 121.373 118.700 -0.469 0.000 2.425 201 N HA 0.586 5.326 4.740 0.000 0.000 0.268 201 N C -1.057 174.294 175.510 -0.265 0.000 0.991 201 N CA -0.480 52.407 53.050 -0.272 0.000 0.931 201 N CB 1.810 40.188 38.487 -0.182 0.000 1.130 201 N HN 0.616 nan 8.380 nan 0.000 0.493 202 V N 1.216 121.008 119.914 -0.204 0.000 2.378 202 V HA 0.744 4.864 4.120 0.000 0.000 0.288 202 V C -0.268 175.749 176.094 -0.128 0.000 1.016 202 V CA -0.831 61.364 62.300 -0.176 0.000 0.840 202 V CB 1.065 32.784 31.823 -0.174 0.000 0.994 202 V HN 0.815 nan 8.190 nan 0.000 0.431 203 A N 3.470 126.220 122.820 -0.118 0.000 2.317 203 A HA 0.713 5.033 4.320 0.000 0.000 0.327 203 A C -0.453 177.083 177.584 -0.079 0.000 1.178 203 A CA -0.443 51.542 52.037 -0.087 0.000 0.817 203 A CB 0.708 19.656 19.000 -0.086 0.000 1.189 203 A HN 0.934 nan 8.150 nan 0.000 0.489 204 H N 4.294 123.271 119.070 -0.155 0.000 2.569 204 H HA 0.282 4.838 4.556 0.000 0.000 0.247 204 H C -2.370 172.893 175.328 -0.110 0.000 1.346 204 H CA -1.580 54.362 56.048 -0.177 0.000 1.502 204 H CB 1.410 31.052 29.762 -0.201 0.000 1.512 204 H HN 0.362 nan 8.280 nan 0.000 0.502 205 P HA -0.192 nan 4.420 nan 0.000 0.218 205 P C 1.369 178.535 177.300 -0.223 0.000 1.152 205 P CA 2.093 65.060 63.100 -0.222 0.000 0.857 205 P CB 0.168 31.748 31.700 -0.201 0.000 0.787 206 A N -0.651 121.917 122.820 -0.421 0.000 2.125 206 A HA -0.114 4.206 4.320 0.000 0.000 0.219 206 A C 1.962 179.558 177.584 0.019 0.000 1.156 206 A CA 1.965 53.878 52.037 -0.207 0.000 0.671 206 A CB -1.013 17.846 19.000 -0.235 0.000 0.794 206 A HN 0.370 nan 8.150 nan 0.000 0.459 207 S N -2.945 112.829 115.700 0.123 0.000 2.701 207 S HA 0.280 4.750 4.470 0.000 0.000 0.242 207 S C 0.454 175.108 174.600 0.090 0.000 1.025 207 S CA 0.714 59.016 58.200 0.170 0.000 1.016 207 S CB -0.251 63.107 63.200 0.263 0.000 0.977 207 S HN 0.721 nan 8.310 nan 0.000 0.546 208 S N 1.588 117.313 115.700 0.042 0.000 3.614 208 S HA -0.128 4.342 4.470 0.000 0.000 0.360 208 S C 0.206 174.820 174.600 0.022 0.000 1.023 208 S CA 1.027 59.235 58.200 0.014 0.000 1.114 208 S CB -2.546 60.660 63.200 0.011 0.000 0.907 208 S HN 1.248 nan 8.310 nan 0.000 0.470 209 T N -1.524 113.053 114.554 0.039 0.000 2.841 209 T HA 0.678 5.028 4.350 0.000 0.000 0.285 209 T C -0.956 173.745 174.700 0.001 0.000 0.991 209 T CA -0.874 61.238 62.100 0.020 0.000 0.966 209 T CB 2.166 71.048 68.868 0.023 0.000 0.962 209 T HN 0.359 nan 8.240 nan 0.000 0.438 210 K N 2.775 123.163 120.400 -0.021 0.000 2.376 210 K HA 0.701 5.021 4.320 0.000 0.000 0.257 210 K C -0.876 175.696 176.600 -0.048 0.000 0.939 210 K CA -0.870 55.393 56.287 -0.041 0.000 0.809 210 K CB 1.788 34.262 32.500 -0.043 0.000 1.121 210 K HN 0.746 nan 8.250 nan 0.000 0.425 211 V N -0.172 119.702 119.914 -0.068 0.000 3.007 211 V HA 0.617 4.737 4.120 0.000 0.000 0.311 211 V C -1.283 174.758 176.094 -0.088 0.000 1.120 211 V CA -0.865 61.394 62.300 -0.068 0.000 0.980 211 V CB 1.994 33.776 31.823 -0.068 0.000 1.033 211 V HN 0.733 nan 8.190 nan 0.000 0.429 212 D N 1.867 122.224 120.400 -0.071 0.000 2.326 212 D HA 0.756 5.396 4.640 0.000 0.000 0.248 212 D C -0.858 175.405 176.300 -0.063 0.000 1.001 212 D CA -0.358 53.593 54.000 -0.082 0.000 0.961 212 D CB 2.049 42.816 40.800 -0.055 0.000 1.183 212 D HN 0.738 nan 8.370 nan 0.000 0.502 213 K N 0.934 121.296 120.400 -0.064 0.000 2.729 213 K HA 0.148 4.468 4.320 0.000 0.000 0.269 213 K C -1.039 175.579 176.600 0.029 0.000 1.065 213 K CA -0.518 55.760 56.287 -0.014 0.000 1.000 213 K CB 0.864 33.351 32.500 -0.021 0.000 1.283 213 K HN 0.251 nan 8.250 nan 0.000 0.491 214 K N 4.319 124.760 120.400 0.068 0.000 2.355 214 K HA 0.212 4.532 4.320 0.000 0.000 0.270 214 K C -0.364 176.348 176.600 0.187 0.000 1.003 214 K CA -0.265 56.098 56.287 0.127 0.000 0.957 214 K CB 0.495 33.061 32.500 0.110 0.000 0.939 214 K HN 0.515 nan 8.250 nan 0.000 0.482 215 I N 6.076 126.816 120.570 0.283 0.000 2.359 215 I HA 0.150 4.320 4.170 0.000 0.000 0.284 215 I C 0.003 176.435 176.117 0.524 0.000 1.018 215 I CA -0.665 60.849 61.300 0.356 0.000 1.173 215 I CB 0.618 38.820 38.000 0.338 0.000 1.326 215 I HN 0.408 nan 8.210 nan 0.000 0.462 216 V N 5.599 125.746 119.914 0.389 0.000 3.019 216 V HA 0.759 4.879 4.120 0.000 0.000 0.317 216 V C -2.475 173.811 176.094 0.320 0.000 1.094 216 V CA -2.066 60.407 62.300 0.289 0.000 1.000 216 V CB 1.633 33.513 31.823 0.094 0.000 1.060 216 V HN 0.500 nan 8.190 nan 0.000 0.443 217 P HA 0.280 nan 4.420 nan 0.000 0.272 217 P C -0.596 176.768 177.300 0.105 0.000 1.223 217 P CA -0.280 62.901 63.100 0.136 0.000 0.784 217 P CB 0.567 32.189 31.700 -0.130 0.000 0.923 218 R N 1.553 122.127 120.500 0.124 0.000 2.641 218 R HA 0.089 4.429 4.340 0.000 0.000 0.269 218 R C 0.840 177.167 176.300 0.045 0.000 1.074 218 R CA -0.184 55.965 56.100 0.082 0.000 1.133 218 R CB -0.025 30.323 30.300 0.080 0.000 1.029 218 R HN 0.672 nan 8.270 nan 0.000 0.488 219 D N 0.000 120.420 120.400 0.033 0.000 6.856 219 D HA 0.000 4.640 4.640 0.000 0.000 0.175 219 D CA 0.000 54.011 54.000 0.018 0.000 0.868 219 D CB 0.000 40.810 40.800 0.017 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683