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 1inl_1_B DATA FIRST_RESID 2 DATA SEQUENCE RTLKELEREL QPRQHLWYFE YYTGNNVGLF MKMNRVIYSG QSDIQRIDIF DATA SEQUENCE ENPDLGVVFA LDGITMTTEK DEFMYHEMLA HVPMFLHPNP KKVLIIGGGD DATA SEQUENCE GGTLREVLKH DSVEKAILCE VDGLVIEAAR KYLKQTSCGF DDPRAEIVIA DATA SEQUENCE NGAEYVRKFK NEFDVIIIDS TDPTAXXXXH LFTEEFYQAC YDALKEDGVF DATA SEQUENCE SAETEDPFYD IGWFKLAYRR ISKVFPITRV YLGFMTTYPS GMWSYTFASK DATA SEQUENCE GIDPIKDFDP EKVRKFNKEL KYYNEEVHVA SFALPNFVKK ELGLM 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.302 176.300 0.003 0.000 0.893 2 R CA 0.000 56.102 56.100 0.003 0.000 0.921 2 R CB 0.000 30.302 30.300 0.003 0.000 0.687 3 T N 2.153 116.709 114.554 0.004 0.000 2.816 3 T HA 0.389 4.739 4.350 -0.001 0.000 0.282 3 T C 1.715 176.418 174.700 0.005 0.000 0.993 3 T CA 0.063 62.166 62.100 0.005 0.000 0.994 3 T CB 1.068 69.939 68.868 0.005 0.000 1.025 3 T HN 0.626 nan 8.240 nan 0.000 0.529 4 L N 0.972 122.198 121.223 0.006 0.000 1.989 4 L HA -0.127 4.212 4.340 -0.001 0.000 0.211 4 L C 2.698 179.572 176.870 0.007 0.000 1.071 4 L CA 1.629 56.473 54.840 0.007 0.000 0.749 4 L CB -0.212 41.852 42.059 0.008 0.000 0.890 4 L HN 0.494 nan 8.230 nan 0.000 0.431 5 K N 0.192 120.597 120.400 0.008 0.000 2.097 5 K HA -0.268 4.051 4.320 -0.001 0.000 0.206 5 K C 1.947 178.551 176.600 0.007 0.000 1.049 5 K CA 1.884 58.176 56.287 0.009 0.000 0.933 5 K CB -0.147 32.358 32.500 0.009 0.000 0.717 5 K HN 0.510 nan 8.250 nan 0.000 0.442 6 E N 0.199 120.403 120.200 0.006 0.000 2.204 6 E HA -0.117 4.232 4.350 -0.001 0.000 0.194 6 E C 1.796 178.399 176.600 0.005 0.000 0.989 6 E CA 0.566 56.968 56.400 0.005 0.000 0.824 6 E CB 0.112 29.815 29.700 0.004 0.000 0.756 6 E HN 0.275 nan 8.360 nan 0.000 0.477 7 L N 0.720 121.946 121.223 0.005 0.000 2.529 7 L HA 0.126 4.466 4.340 -0.001 0.000 0.223 7 L C 0.582 177.455 176.870 0.005 0.000 1.113 7 L CA 0.006 54.848 54.840 0.004 0.000 0.861 7 L CB 0.082 42.143 42.059 0.004 0.000 1.012 7 L HN -0.014 nan 8.230 nan 0.000 0.461 8 E N 1.045 121.249 120.200 0.006 0.000 2.373 8 E HA 0.217 4.567 4.350 -0.001 0.000 0.267 8 E C -0.255 176.349 176.600 0.007 0.000 1.032 8 E CA -0.138 56.267 56.400 0.007 0.000 0.889 8 E CB 0.858 30.563 29.700 0.009 0.000 0.984 8 E HN 0.081 nan 8.360 nan 0.000 0.425 9 R N 1.577 122.081 120.500 0.007 0.000 2.950 9 R HA 0.265 4.605 4.340 -0.001 0.000 0.253 9 R C -0.635 175.670 176.300 0.008 0.000 1.168 9 R CA -1.193 54.911 56.100 0.006 0.000 1.014 9 R CB 0.386 30.689 30.300 0.005 0.000 1.228 9 R HN 0.473 nan 8.270 nan 0.000 0.487 10 E N 1.144 121.349 120.200 0.008 0.000 2.480 10 E HA -0.011 4.338 4.350 -0.001 0.000 0.258 10 E C -0.696 175.910 176.600 0.009 0.000 0.984 10 E CA -0.125 56.281 56.400 0.009 0.000 0.930 10 E CB 0.215 29.919 29.700 0.008 0.000 0.936 10 E HN 0.289 nan 8.360 nan 0.000 0.466 11 L N 5.278 126.508 121.223 0.011 0.000 2.418 11 L HA 0.107 4.447 4.340 -0.001 0.000 0.274 11 L C -0.609 176.269 176.870 0.013 0.000 1.135 11 L CA 0.499 55.347 54.840 0.013 0.000 0.870 11 L CB 0.628 42.695 42.059 0.014 0.000 1.154 11 L HN 0.515 nan 8.230 nan 0.000 0.462 12 Q N 7.032 126.840 119.800 0.014 0.000 2.271 12 Q HA 0.471 4.811 4.340 -0.001 0.000 0.258 12 Q C -2.270 173.742 176.000 0.020 0.000 0.936 12 Q CA -1.928 53.883 55.803 0.013 0.000 0.909 12 Q CB 1.174 29.918 28.738 0.009 0.000 1.253 12 Q HN 0.492 nan 8.270 nan 0.000 0.440 13 P HA 0.241 nan 4.420 nan 0.000 0.276 13 P C -0.418 176.896 177.300 0.023 0.000 1.230 13 P CA -0.056 63.048 63.100 0.006 0.000 0.776 13 P CB 1.517 33.208 31.700 -0.014 0.000 0.888 14 R N 1.485 122.020 120.500 0.057 0.000 3.307 14 R HA 0.365 4.704 4.340 -0.001 0.000 0.227 14 R C 0.658 177.020 176.300 0.104 0.000 1.645 14 R CA -0.715 55.435 56.100 0.084 0.000 1.015 14 R CB 0.534 30.850 30.300 0.027 0.000 1.832 14 R HN 0.408 nan 8.270 nan 0.000 0.533 15 Q N 1.020 120.940 119.800 0.201 0.000 2.186 15 Q HA 0.097 4.436 4.340 -0.001 0.000 0.241 15 Q C 0.271 176.561 176.000 0.483 0.000 0.849 15 Q CA -0.069 55.927 55.803 0.322 0.000 1.053 15 Q CB 0.683 29.645 28.738 0.374 0.000 1.146 15 Q HN 0.584 nan 8.270 nan 0.000 0.475 16 H N -1.628 117.469 119.070 0.044 0.000 2.729 16 H HA 0.239 4.794 4.556 -0.001 0.000 0.263 16 H C 0.153 175.466 175.328 -0.024 0.000 0.961 16 H CA -0.193 55.912 56.048 0.095 0.000 1.217 16 H CB 0.358 30.139 29.762 0.032 0.000 1.447 16 H HN 0.065 nan 8.280 nan 0.000 0.496 17 L N 1.215 121.982 121.223 -0.759 0.000 2.296 17 L HA 0.387 4.726 4.340 -0.001 0.000 0.286 17 L C -1.386 174.977 176.870 -0.845 0.000 1.023 17 L CA -0.641 53.791 54.840 -0.679 0.000 0.812 17 L CB 1.173 42.813 42.059 -0.698 0.000 1.223 17 L HN 0.072 nan 8.230 nan 0.000 0.421 18 W N 2.071 123.240 121.300 -0.218 0.000 3.033 18 W HA 0.412 5.072 4.660 0.000 0.000 0.336 18 W C -0.965 175.438 176.519 -0.194 0.000 1.173 18 W CA -0.583 56.683 57.345 -0.131 0.000 1.185 18 W CB 1.527 30.948 29.460 -0.064 0.000 1.425 18 W HN 0.212 nan 8.180 nan 0.000 0.536 19 Y N 2.853 123.194 120.300 0.068 0.000 2.335 19 Y HA 0.661 5.210 4.550 -0.000 0.000 0.338 19 Y C -1.577 174.565 175.900 0.403 0.000 0.977 19 Y CA -1.747 56.337 58.100 -0.026 0.000 1.114 19 Y CB 0.578 38.832 38.460 -0.343 0.000 1.182 19 Y HN 0.225 nan 8.280 nan 0.000 0.463 20 F N 4.917 124.567 119.950 -0.500 0.000 2.426 20 F HA 0.341 4.867 4.527 -0.001 0.000 0.348 20 F C -0.071 175.236 175.800 -0.822 0.000 1.124 20 F CA -1.408 56.257 58.000 -0.558 0.000 1.008 20 F CB 1.617 40.378 39.000 -0.398 0.000 1.139 20 F HN 0.564 nan 8.300 nan 0.000 0.452 21 E N 4.246 124.064 120.200 -0.638 0.000 2.092 21 E HA 0.267 4.617 4.350 -0.001 0.000 0.271 21 E C -1.526 174.817 176.600 -0.428 0.000 0.919 21 E CA -0.473 55.672 56.400 -0.424 0.000 0.760 21 E CB 0.720 30.315 29.700 -0.174 0.000 1.106 21 E HN 0.456 nan 8.360 nan 0.000 0.408 22 Y N 3.149 123.332 120.300 -0.194 0.000 2.304 22 Y HA 0.165 4.715 4.550 -0.000 0.000 0.328 22 Y C -0.028 175.830 175.900 -0.070 0.000 1.123 22 Y CA -0.341 57.630 58.100 -0.215 0.000 1.218 22 Y CB 0.472 38.856 38.460 -0.127 0.000 1.207 22 Y HN 0.468 nan 8.280 nan 0.000 0.495 23 Y N 0.076 120.322 120.300 -0.091 0.000 2.334 23 Y HA 0.178 4.728 4.550 -0.001 0.000 0.325 23 Y C 0.877 176.707 175.900 -0.117 0.000 1.308 23 Y CA -2.076 55.902 58.100 -0.203 0.000 1.389 23 Y CB 0.167 38.273 38.460 -0.590 0.000 1.328 23 Y HN 0.441 nan 8.280 nan 0.000 0.532 24 T N 1.703 116.310 114.554 0.088 0.000 2.822 24 T HA 0.342 4.691 4.350 -0.001 0.000 0.288 24 T C 1.022 175.766 174.700 0.074 0.000 0.991 24 T CA 1.508 63.648 62.100 0.067 0.000 1.176 24 T CB -0.409 68.501 68.868 0.071 0.000 0.951 24 T HN 0.989 nan 8.240 nan 0.000 0.526 25 G N 3.856 112.686 108.800 0.050 0.000 2.278 25 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.210 25 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.210 25 G C 0.453 175.370 174.900 0.030 0.000 1.000 25 G CA -0.065 45.061 45.100 0.044 0.000 0.635 25 G HN 0.717 nan 8.290 nan 0.000 0.495 26 N N 0.041 118.767 118.700 0.043 0.000 2.741 26 N HA -0.156 4.584 4.740 -0.001 0.000 0.250 26 N C 0.701 176.257 175.510 0.076 0.000 1.115 26 N CA 1.421 54.510 53.050 0.066 0.000 0.724 26 N CB -1.385 37.075 38.487 -0.045 0.000 1.090 26 N HN 0.668 nan 8.380 nan 0.000 0.558 27 N N -0.260 118.465 118.700 0.043 0.000 2.250 27 N HA 0.137 4.877 4.740 -0.001 0.000 0.190 27 N C 0.196 175.699 175.510 -0.010 0.000 1.116 27 N CA 0.433 53.500 53.050 0.028 0.000 0.881 27 N CB 1.311 39.824 38.487 0.043 0.000 1.006 27 N HN 0.063 nan 8.380 nan 0.000 0.491 28 V N -0.728 119.136 119.914 -0.082 0.000 3.049 28 V HA 0.870 4.989 4.120 -0.001 0.000 0.309 28 V C 0.046 175.778 176.094 -0.602 0.000 1.148 28 V CA -0.889 61.287 62.300 -0.206 0.000 0.990 28 V CB 2.102 33.914 31.823 -0.018 0.000 1.039 28 V HN 0.209 nan 8.190 nan 0.000 0.430 29 G N 1.059 109.353 108.800 -0.842 0.000 2.550 29 G HA2 0.622 4.582 3.960 -0.001 0.000 0.293 29 G HA3 0.622 4.582 3.960 -0.001 0.000 0.293 29 G C -2.517 171.846 174.900 -0.895 0.000 1.402 29 G CA -0.675 43.623 45.100 -1.337 0.000 0.784 29 G HN 0.671 nan 8.290 nan 0.000 0.482 30 L N 0.396 121.192 121.223 -0.712 0.000 2.334 30 L HA 0.901 5.240 4.340 -0.001 0.000 0.276 30 L C -0.870 175.873 176.870 -0.211 0.000 1.014 30 L CA -0.979 53.671 54.840 -0.317 0.000 0.815 30 L CB 1.508 43.535 42.059 -0.053 0.000 1.268 30 L HN 0.611 nan 8.230 nan 0.000 0.428 31 F N 2.783 122.627 119.950 -0.176 0.000 2.546 31 F HA 0.874 5.401 4.527 -0.001 0.000 0.320 31 F C -1.007 174.958 175.800 0.275 0.000 1.076 31 F CA -1.146 56.849 58.000 -0.008 0.000 0.928 31 F CB 1.523 40.387 39.000 -0.226 0.000 1.189 31 F HN 0.277 nan 8.300 nan 0.000 0.465 32 M N 3.224 123.229 119.600 0.674 0.000 2.386 32 M HA 0.343 4.823 4.480 -0.001 0.000 0.293 32 M C -0.736 175.878 176.300 0.523 0.000 1.120 32 M CA -0.818 54.819 55.300 0.563 0.000 0.909 32 M CB 2.696 35.638 32.600 0.570 0.000 1.661 32 M HN 0.797 nan 8.290 nan 0.000 0.452 33 K N 2.941 123.479 120.400 0.231 0.000 2.326 33 K HA 0.476 4.795 4.320 -0.001 0.000 0.275 33 K C -1.153 175.323 176.600 -0.207 0.000 1.018 33 K CA 0.064 56.099 56.287 -0.421 0.000 0.962 33 K CB 0.769 33.004 32.500 -0.442 0.000 0.953 33 K HN 0.723 nan 8.250 nan 0.000 0.475 34 M N 4.261 123.630 119.600 -0.385 0.000 2.114 34 M HA 0.111 4.591 4.480 -0.001 0.000 0.332 34 M C 0.357 176.545 176.300 -0.187 0.000 1.014 34 M CA -0.640 54.533 55.300 -0.213 0.000 0.956 34 M CB 1.540 33.913 32.600 -0.378 0.000 1.551 34 M HN 0.683 nan 8.290 nan 0.000 0.427 35 N N 3.095 121.762 118.700 -0.054 0.000 2.250 35 N HA 0.012 4.752 4.740 -0.001 0.000 0.181 35 N C -0.218 175.269 175.510 -0.038 0.000 1.017 35 N CA 1.118 54.140 53.050 -0.046 0.000 0.866 35 N CB 0.578 39.063 38.487 -0.004 0.000 0.985 35 N HN 0.741 nan 8.380 nan 0.000 0.429 36 R N -2.159 118.336 120.500 -0.007 0.000 2.690 36 R HA 0.430 4.770 4.340 -0.001 0.000 0.269 36 R C -1.871 174.449 176.300 0.034 0.000 1.037 36 R CA -0.877 55.219 56.100 -0.007 0.000 0.877 36 R CB 0.846 31.149 30.300 0.006 0.000 1.255 36 R HN -0.222 nan 8.270 nan 0.000 0.467 37 V N 3.359 123.275 119.914 0.004 0.000 2.370 37 V HA 0.274 4.393 4.120 -0.001 0.000 0.279 37 V C 1.268 177.359 176.094 -0.006 0.000 1.029 37 V CA -0.554 61.764 62.300 0.029 0.000 0.870 37 V CB 1.240 33.047 31.823 -0.027 0.000 0.984 37 V HN 0.738 nan 8.190 nan 0.000 0.451 38 I N 3.954 124.514 120.570 -0.017 0.000 2.333 38 I HA 0.048 4.217 4.170 -0.001 0.000 0.246 38 I C 0.291 176.277 176.117 -0.219 0.000 1.106 38 I CA 1.260 62.490 61.300 -0.116 0.000 1.411 38 I CB 0.152 38.059 38.000 -0.156 0.000 1.082 38 I HN 0.614 nan 8.210 nan 0.000 0.420 39 Y N -0.275 119.822 120.300 -0.338 0.000 2.521 39 Y HA 0.437 4.987 4.550 -0.001 0.000 0.332 39 Y C -1.334 174.497 175.900 -0.116 0.000 1.121 39 Y CA -1.099 56.801 58.100 -0.334 0.000 1.037 39 Y CB 1.789 39.843 38.460 -0.676 0.000 1.330 39 Y HN -0.274 nan 8.280 nan 0.000 0.452 40 S N 3.372 118.558 115.700 -0.858 0.000 2.733 40 S HA 0.817 5.287 4.470 -0.001 0.000 0.294 40 S C -0.585 173.485 174.600 -0.884 0.000 1.149 40 S CA -0.326 57.509 58.200 -0.607 0.000 1.034 40 S CB 1.425 64.457 63.200 -0.280 0.000 1.015 40 S HN 1.070 nan 8.310 nan 0.000 0.486 41 G N 1.341 109.755 108.800 -0.643 0.000 2.660 41 G HA2 0.653 4.613 3.960 -0.001 0.000 0.294 41 G HA3 0.653 4.613 3.960 -0.001 0.000 0.294 41 G C -1.806 173.086 174.900 -0.014 0.000 1.369 41 G CA -0.623 44.303 45.100 -0.290 0.000 0.912 41 G HN 0.458 nan 8.290 nan 0.000 0.479 42 Q N -0.000 119.820 119.800 0.033 0.000 2.321 42 Q HA 0.626 4.966 4.340 -0.001 0.000 0.270 42 Q C 0.059 176.105 176.000 0.076 0.000 1.032 42 Q CA -0.599 55.235 55.803 0.051 0.000 0.784 42 Q CB 1.808 30.559 28.738 0.021 0.000 1.264 42 Q HN 0.839 nan 8.270 nan 0.000 0.448 43 S N 1.812 117.562 115.700 0.082 0.000 2.748 43 S HA 0.426 4.896 4.470 -0.001 0.000 0.299 43 S C 0.091 174.723 174.600 0.055 0.000 1.119 43 S CA -0.509 57.737 58.200 0.077 0.000 0.997 43 S CB 0.760 64.013 63.200 0.089 0.000 1.223 43 S HN 0.647 nan 8.310 nan 0.000 0.541 44 D N 0.040 120.469 120.400 0.048 0.000 2.371 44 D HA 0.153 4.792 4.640 -0.001 0.000 0.221 44 D C 1.347 177.668 176.300 0.034 0.000 0.986 44 D CA 0.716 54.739 54.000 0.037 0.000 0.899 44 D CB -0.100 40.721 40.800 0.035 0.000 0.902 44 D HN 0.485 nan 8.370 nan 0.000 0.530 45 I N -0.423 120.172 120.570 0.040 0.000 3.300 45 I HA 0.007 4.177 4.170 -0.001 0.000 0.279 45 I C 1.006 177.144 176.117 0.034 0.000 1.172 45 I CA 0.219 61.539 61.300 0.034 0.000 1.431 45 I CB 0.407 38.429 38.000 0.037 0.000 1.240 45 I HN -0.078 nan 8.210 nan 0.000 0.453 46 Q N 0.683 120.512 119.800 0.049 0.000 2.782 46 Q HA 0.397 4.737 4.340 -0.001 0.000 0.308 46 Q C -0.961 175.078 176.000 0.065 0.000 0.883 46 Q CA -0.953 54.879 55.803 0.049 0.000 0.755 46 Q CB 2.102 30.869 28.738 0.048 0.000 1.454 46 Q HN 0.016 nan 8.270 nan 0.000 0.452 47 R N 0.796 121.332 120.500 0.060 0.000 2.407 47 R HA 0.677 5.017 4.340 -0.001 0.000 0.303 47 R C -1.096 175.267 176.300 0.104 0.000 0.981 47 R CA -0.417 55.722 56.100 0.067 0.000 0.905 47 R CB 0.979 31.303 30.300 0.041 0.000 1.099 47 R HN 0.650 nan 8.270 nan 0.000 0.459 48 I N 3.381 124.038 120.570 0.144 0.000 2.433 48 I HA 0.320 4.490 4.170 -0.001 0.000 0.292 48 I C -0.743 175.488 176.117 0.190 0.000 1.001 48 I CA -0.668 60.782 61.300 0.251 0.000 1.119 48 I CB 2.083 40.337 38.000 0.423 0.000 1.289 48 I HN 0.515 nan 8.210 nan 0.000 0.438 49 D N 7.534 128.070 120.400 0.226 0.000 2.896 49 D HA 0.548 5.187 4.640 -0.001 0.000 0.241 49 D C -0.811 175.643 176.300 0.257 0.000 1.188 49 D CA -0.186 53.924 54.000 0.185 0.000 0.879 49 D CB 3.086 43.980 40.800 0.156 0.000 1.553 49 D HN 0.264 nan 8.370 nan 0.000 0.515 50 I N 2.954 123.646 120.570 0.204 0.000 2.447 50 I HA 0.435 4.605 4.170 -0.001 0.000 0.287 50 I C -0.677 175.492 176.117 0.086 0.000 1.023 50 I CA -0.886 60.475 61.300 0.101 0.000 1.083 50 I CB 1.115 39.144 38.000 0.049 0.000 1.245 50 I HN 0.272 nan 8.210 nan 0.000 0.434 51 F N 3.128 123.038 119.950 -0.066 0.000 2.692 51 F HA 0.672 5.198 4.527 -0.001 0.000 0.320 51 F C -0.822 174.938 175.800 -0.068 0.000 1.123 51 F CA -1.077 56.872 58.000 -0.085 0.000 0.961 51 F CB 1.347 40.280 39.000 -0.113 0.000 1.383 51 F HN 0.335 nan 8.300 nan 0.000 0.483 52 E N 1.382 121.679 120.200 0.160 0.000 2.158 52 E HA 0.341 4.691 4.350 -0.001 0.000 0.271 52 E C -1.778 174.920 176.600 0.163 0.000 0.911 52 E CA -0.699 55.735 56.400 0.056 0.000 0.767 52 E CB 1.330 31.051 29.700 0.036 0.000 1.120 52 E HN 0.749 nan 8.360 nan 0.000 0.405 53 N N 4.423 123.174 118.700 0.086 0.000 2.362 53 N HA 0.315 5.055 4.740 -0.001 0.000 0.298 53 N C -2.148 173.394 175.510 0.053 0.000 1.048 53 N CA -1.918 51.205 53.050 0.122 0.000 0.858 53 N CB 1.768 40.348 38.487 0.156 0.000 1.218 53 N HN 0.218 nan 8.380 nan 0.000 0.488 54 P HA -0.101 nan 4.420 nan 0.000 0.217 54 P C -0.082 177.237 177.300 0.032 0.000 1.148 54 P CA 1.180 64.298 63.100 0.031 0.000 0.828 54 P CB 0.310 32.027 31.700 0.027 0.000 0.783 55 D N -1.756 118.668 120.400 0.040 0.000 2.323 55 D HA 0.100 4.740 4.640 -0.001 0.000 0.218 55 D C 1.796 178.113 176.300 0.028 0.000 0.973 55 D CA 0.728 54.749 54.000 0.035 0.000 0.890 55 D CB -0.196 40.628 40.800 0.040 0.000 1.011 55 D HN 0.167 nan 8.370 nan 0.000 0.499 56 L N 0.002 121.239 121.223 0.024 0.000 2.509 56 L HA 0.254 4.593 4.340 -0.001 0.000 0.222 56 L C 1.485 178.344 176.870 -0.017 0.000 1.123 56 L CA 0.249 55.091 54.840 0.004 0.000 0.856 56 L CB -0.258 41.798 42.059 -0.005 0.000 0.985 56 L HN 0.061 nan 8.230 nan 0.000 0.456 57 G N 0.258 109.048 108.800 -0.017 0.000 2.525 57 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.248 57 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.248 57 G C -0.215 174.631 174.900 -0.089 0.000 1.238 57 G CA -0.408 44.673 45.100 -0.032 0.000 0.926 57 G HN -0.098 nan 8.290 nan 0.000 0.574 58 V N 0.690 120.548 119.914 -0.093 0.000 2.521 58 V HA 0.429 4.549 4.120 -0.001 0.000 0.286 58 V C 0.844 176.795 176.094 -0.238 0.000 1.034 58 V CA -0.005 62.202 62.300 -0.155 0.000 1.045 58 V CB 1.005 32.776 31.823 -0.087 0.000 0.974 58 V HN 0.857 nan 8.190 nan 0.000 0.480 59 V N 6.106 125.722 119.914 -0.496 0.000 2.495 59 V HA 0.478 4.598 4.120 -0.001 0.000 0.298 59 V C -0.571 175.256 176.094 -0.446 0.000 1.031 59 V CA -0.635 61.299 62.300 -0.610 0.000 0.871 59 V CB 1.676 32.772 31.823 -1.212 0.000 0.988 59 V HN 0.689 nan 8.190 nan 0.000 0.432 60 F N 4.595 124.351 119.950 -0.323 0.000 2.449 60 F HA 0.867 5.394 4.527 -0.001 0.000 0.342 60 F C -0.045 175.700 175.800 -0.090 0.000 1.127 60 F CA -1.162 56.744 58.000 -0.157 0.000 0.975 60 F CB 1.168 40.133 39.000 -0.059 0.000 1.146 60 F HN 0.606 nan 8.300 nan 0.000 0.444 61 A N 6.881 129.535 122.820 -0.277 0.000 2.401 61 A HA 0.821 5.140 4.320 -0.001 0.000 0.310 61 A C -1.934 175.471 177.584 -0.298 0.000 1.075 61 A CA -0.755 51.097 52.037 -0.309 0.000 0.746 61 A CB 1.399 20.389 19.000 -0.018 0.000 1.277 61 A HN 0.806 nan 8.150 nan 0.000 0.425 62 L N 1.632 122.688 121.223 -0.279 0.000 2.349 62 L HA 0.396 4.736 4.340 -0.001 0.000 0.278 62 L C -0.614 176.236 176.870 -0.032 0.000 0.996 62 L CA -0.605 54.156 54.840 -0.131 0.000 0.825 62 L CB 1.602 43.558 42.059 -0.172 0.000 1.243 62 L HN 0.827 nan 8.230 nan 0.000 0.412 63 D N 3.221 123.635 120.400 0.023 0.000 2.751 63 D HA -0.195 4.445 4.640 -0.001 0.000 0.233 63 D C 1.137 177.477 176.300 0.066 0.000 1.149 63 D CA 1.676 55.697 54.000 0.035 0.000 0.682 63 D CB -0.721 40.085 40.800 0.010 0.000 1.068 63 D HN 1.095 nan 8.370 nan 0.000 0.429 64 G N -0.859 108.019 108.800 0.130 0.000 2.143 64 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.248 64 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.248 64 G C 0.312 175.339 174.900 0.212 0.000 0.991 64 G CA 0.315 45.548 45.100 0.221 0.000 0.689 64 G HN 0.553 nan 8.290 nan 0.000 0.522 65 I N 1.295 121.945 120.570 0.134 0.000 2.406 65 I HA 0.290 4.460 4.170 -0.001 0.000 0.290 65 I C 0.499 176.639 176.117 0.038 0.000 0.999 65 I CA -0.819 60.525 61.300 0.073 0.000 1.124 65 I CB 1.872 39.846 38.000 -0.043 0.000 1.289 65 I HN -0.019 nan 8.210 nan 0.000 0.441 66 T N 7.036 121.660 114.554 0.117 0.000 2.817 66 T HA 0.128 4.477 4.350 -0.001 0.000 0.295 66 T C 1.067 175.719 174.700 -0.081 0.000 0.958 66 T CA -0.087 62.048 62.100 0.057 0.000 1.157 66 T CB 0.760 69.740 68.868 0.185 0.000 0.898 66 T HN 0.448 nan 8.240 nan 0.000 0.536 67 M N 1.993 121.478 119.600 -0.192 0.000 2.718 67 M HA 0.141 4.621 4.480 -0.001 0.000 0.259 67 M C 1.252 177.580 176.300 0.047 0.000 1.240 67 M CA 0.889 56.087 55.300 -0.171 0.000 1.210 67 M CB -0.467 31.826 32.600 -0.512 0.000 1.281 67 M HN 0.725 nan 8.290 nan 0.000 0.515 68 T N -1.775 112.821 114.554 0.070 0.000 2.900 68 T HA 0.610 4.960 4.350 -0.001 0.000 0.303 68 T C -0.706 173.996 174.700 0.004 0.000 1.142 68 T CA -0.597 61.555 62.100 0.088 0.000 1.007 68 T CB 2.887 71.914 68.868 0.266 0.000 1.156 68 T HN -0.007 nan 8.240 nan 0.000 0.490 69 T N 1.485 116.012 114.554 -0.046 0.000 2.921 69 T HA 0.362 4.712 4.350 -0.001 0.000 0.297 69 T C 0.931 175.621 174.700 -0.018 0.000 1.013 69 T CA -0.649 61.409 62.100 -0.070 0.000 0.990 69 T CB 2.098 70.907 68.868 -0.098 0.000 1.023 69 T HN 0.785 nan 8.240 nan 0.000 0.447 70 E N 1.650 121.844 120.200 -0.011 0.000 2.153 70 E HA -0.168 4.182 4.350 -0.001 0.000 0.194 70 E C 1.860 178.508 176.600 0.081 0.000 0.988 70 E CA 0.967 57.388 56.400 0.034 0.000 0.811 70 E CB 0.187 29.893 29.700 0.010 0.000 0.746 70 E HN 0.467 nan 8.360 nan 0.000 0.466 71 K N 0.841 121.277 120.400 0.060 0.000 2.148 71 K HA -0.149 4.170 4.320 -0.001 0.000 0.204 71 K C 0.938 177.655 176.600 0.194 0.000 1.050 71 K CA 1.721 58.074 56.287 0.110 0.000 0.942 71 K CB 0.287 32.825 32.500 0.064 0.000 0.724 71 K HN 0.100 nan 8.250 nan 0.000 0.446 72 D N -1.089 119.342 120.400 0.051 0.000 2.539 72 D HA -0.072 4.567 4.640 -0.001 0.000 0.232 72 D C 0.887 176.988 176.300 -0.332 0.000 1.256 72 D CA 0.010 53.917 54.000 -0.156 0.000 0.810 72 D CB 0.028 40.690 40.800 -0.231 0.000 1.090 72 D HN 0.277 nan 8.370 nan 0.000 0.519 73 E N 1.097 121.239 120.200 -0.096 0.000 2.209 73 E HA -0.230 4.119 4.350 -0.001 0.000 0.196 73 E C 1.723 178.318 176.600 -0.009 0.000 0.993 73 E CA 1.296 57.647 56.400 -0.083 0.000 0.819 73 E CB -1.322 28.471 29.700 0.156 0.000 0.745 73 E HN 0.484 nan 8.360 nan 0.000 0.477 74 F N 0.418 120.428 119.950 0.100 0.000 2.202 74 F HA -0.040 4.487 4.527 -0.000 0.000 0.301 74 F C 2.057 177.895 175.800 0.063 0.000 1.082 74 F CA 1.041 59.124 58.000 0.139 0.000 1.313 74 F CB -0.600 38.491 39.000 0.153 0.000 1.024 74 F HN -0.087 nan 8.300 nan 0.000 0.495 75 M N -0.585 118.486 119.600 -0.882 0.000 2.117 75 M HA -0.167 4.312 4.480 -0.001 0.000 0.262 75 M C 2.265 178.260 176.300 -0.508 0.000 1.065 75 M CA 2.147 56.972 55.300 -0.792 0.000 1.114 75 M CB -0.832 31.301 32.600 -0.779 0.000 1.361 75 M HN 0.381 nan 8.290 nan 0.000 0.408 76 Y N 0.523 120.520 120.300 -0.505 0.000 2.153 76 Y HA -0.192 4.358 4.550 -0.001 0.000 0.289 76 Y C 2.569 178.338 175.900 -0.218 0.000 1.127 76 Y CA 1.635 59.524 58.100 -0.352 0.000 1.131 76 Y CB -0.508 37.597 38.460 -0.592 0.000 0.995 76 Y HN 0.211 nan 8.280 nan 0.000 0.505 77 H N 0.398 119.391 119.070 -0.129 0.000 2.387 77 H HA -0.110 4.445 4.556 -0.001 0.000 0.299 77 H C 1.995 177.203 175.328 -0.200 0.000 1.090 77 H CA 1.791 57.730 56.048 -0.182 0.000 1.332 77 H CB -0.208 29.566 29.762 0.020 0.000 1.386 77 H HN 0.581 nan 8.280 nan 0.000 0.516 78 E N -0.164 120.060 120.200 0.040 0.000 2.072 78 E HA -0.104 4.246 4.350 -0.001 0.000 0.191 78 E C 2.149 178.734 176.600 -0.025 0.000 0.985 78 E CA 0.529 57.012 56.400 0.139 0.000 0.801 78 E CB 0.127 30.092 29.700 0.441 0.000 0.750 78 E HN 0.245 nan 8.360 nan 0.000 0.452 79 M N 0.280 119.769 119.600 -0.185 0.000 2.200 79 M HA -0.075 4.404 4.480 -0.001 0.000 0.265 79 M C 2.376 178.424 176.300 -0.421 0.000 1.066 79 M CA 0.847 55.974 55.300 -0.289 0.000 1.127 79 M CB -0.722 31.552 32.600 -0.542 0.000 1.379 79 M HN 0.147 nan 8.290 nan 0.000 0.420 80 L N 0.423 121.323 121.223 -0.538 0.000 2.056 80 L HA -0.028 4.311 4.340 -0.001 0.000 0.207 80 L C 2.329 179.095 176.870 -0.173 0.000 1.078 80 L CA 1.968 56.616 54.840 -0.320 0.000 0.749 80 L CB -0.750 41.104 42.059 -0.341 0.000 0.901 80 L HN 0.204 nan 8.230 nan 0.000 0.433 81 A N -2.030 120.629 122.820 -0.268 0.000 1.887 81 A HA -0.076 4.244 4.320 -0.001 0.000 0.212 81 A C 2.112 179.477 177.584 -0.364 0.000 1.198 81 A CA 0.854 52.698 52.037 -0.321 0.000 0.628 81 A CB -0.756 17.993 19.000 -0.419 0.000 0.847 81 A HN 0.579 nan 8.150 nan 0.000 0.449 82 H N -0.399 118.543 119.070 -0.213 0.000 2.462 82 H HA -0.019 4.537 4.556 -0.001 0.000 0.292 82 H C 2.267 177.458 175.328 -0.227 0.000 1.049 82 H CA 1.418 57.257 56.048 -0.348 0.000 1.334 82 H CB -0.483 28.886 29.762 -0.655 0.000 1.404 82 H HN 0.251 nan 8.280 nan 0.000 0.544 83 V N 2.304 122.171 119.914 -0.079 0.000 2.237 83 V HA -0.175 3.945 4.120 -0.001 0.000 0.245 83 V C -0.244 175.928 176.094 0.129 0.000 1.046 83 V CA 2.291 64.608 62.300 0.028 0.000 1.007 83 V CB -1.214 30.358 31.823 -0.418 0.000 0.638 83 V HN 0.407 nan 8.190 nan 0.000 0.445 84 P HA -0.108 nan 4.420 nan 0.000 0.220 84 P C 1.877 179.270 177.300 0.155 0.000 1.152 84 P CA 1.355 64.645 63.100 0.318 0.000 0.812 84 P CB -0.093 31.790 31.700 0.305 0.000 0.792 85 M N -1.276 118.279 119.600 -0.075 0.000 2.117 85 M HA -0.085 4.395 4.480 -0.001 0.000 0.262 85 M C 2.111 178.262 176.300 -0.249 0.000 1.065 85 M CA 1.548 56.634 55.300 -0.358 0.000 1.114 85 M CB -1.801 30.228 32.600 -0.951 0.000 1.361 85 M HN -0.103 nan 8.290 nan 0.000 0.408 86 F N 0.166 120.129 119.950 0.021 0.000 2.325 86 F HA -0.034 4.493 4.527 -0.001 0.000 0.299 86 F C 2.229 178.125 175.800 0.160 0.000 1.090 86 F CA 0.739 58.820 58.000 0.135 0.000 1.392 86 F CB -0.735 38.404 39.000 0.231 0.000 1.053 86 F HN 0.041 nan 8.300 nan 0.000 0.521 87 L N -1.389 120.038 121.223 0.339 0.000 2.240 87 L HA -0.096 4.244 4.340 -0.001 0.000 0.211 87 L C 0.623 177.626 176.870 0.221 0.000 1.106 87 L CA 0.350 55.344 54.840 0.257 0.000 0.793 87 L CB -0.548 41.607 42.059 0.159 0.000 0.927 87 L HN 0.043 nan 8.230 nan 0.000 0.446 88 H N 1.365 120.531 119.070 0.160 0.000 2.764 88 H HA 0.049 4.605 4.556 -0.001 0.000 0.341 88 H C -1.410 173.976 175.328 0.097 0.000 1.072 88 H CA -1.400 54.722 56.048 0.122 0.000 1.444 88 H CB 1.112 30.923 29.762 0.082 0.000 1.458 88 H HN -0.152 nan 8.280 nan 0.000 0.572 89 P HA -0.122 nan 4.420 nan 0.000 0.220 89 P C -0.318 177.065 177.300 0.140 0.000 1.148 89 P CA 1.158 64.249 63.100 -0.015 0.000 0.803 89 P CB 0.461 32.099 31.700 -0.103 0.000 0.782 90 N N -1.058 117.859 118.700 0.361 0.000 3.111 90 N HA 0.143 4.882 4.740 -0.001 0.000 0.200 90 N C -3.062 172.626 175.510 0.296 0.000 1.464 90 N CA -1.428 51.794 53.050 0.287 0.000 0.758 90 N CB 0.461 39.051 38.487 0.171 0.000 1.548 90 N HN -0.090 nan 8.380 nan 0.000 0.595 91 P HA 0.202 nan 4.420 nan 0.000 0.275 91 P C -0.161 177.089 177.300 -0.084 0.000 1.276 91 P CA 0.048 63.017 63.100 -0.218 0.000 0.782 91 P CB 1.324 32.879 31.700 -0.242 0.000 0.851 92 K N 2.322 122.675 120.400 -0.077 0.000 2.329 92 K HA 0.142 4.461 4.320 -0.001 0.000 0.198 92 K C 0.531 177.126 176.600 -0.009 0.000 1.085 92 K CA 0.492 56.770 56.287 -0.016 0.000 0.961 92 K CB 0.478 32.981 32.500 0.006 0.000 0.971 92 K HN 0.344 nan 8.250 nan 0.000 0.502 93 K N 1.885 122.278 120.400 -0.012 0.000 2.394 93 K HA 0.376 4.695 4.320 -0.001 0.000 0.260 93 K C -1.274 175.414 176.600 0.146 0.000 0.967 93 K CA -0.427 55.900 56.287 0.066 0.000 0.855 93 K CB 2.482 34.993 32.500 0.019 0.000 1.101 93 K HN -0.195 nan 8.250 nan 0.000 0.433 94 V N 3.789 123.776 119.914 0.122 0.000 2.680 94 V HA 0.448 4.567 4.120 -0.001 0.000 0.309 94 V C -1.015 175.022 176.094 -0.096 0.000 1.052 94 V CA -1.074 61.235 62.300 0.015 0.000 0.908 94 V CB 1.851 33.645 31.823 -0.049 0.000 1.001 94 V HN 0.547 nan 8.190 nan 0.000 0.431 95 L N 5.739 126.753 121.223 -0.349 0.000 2.349 95 L HA 0.702 5.042 4.340 -0.001 0.000 0.278 95 L C -0.894 175.828 176.870 -0.247 0.000 0.996 95 L CA 0.078 54.617 54.840 -0.501 0.000 0.825 95 L CB 1.315 42.665 42.059 -1.181 0.000 1.243 95 L HN 0.572 nan 8.230 nan 0.000 0.412 96 I N 6.316 126.802 120.570 -0.139 0.000 2.389 96 I HA 0.423 4.592 4.170 -0.001 0.000 0.288 96 I C -0.532 175.577 176.117 -0.013 0.000 0.999 96 I CA -0.376 60.889 61.300 -0.058 0.000 1.129 96 I CB 1.617 39.599 38.000 -0.029 0.000 1.288 96 I HN 0.496 nan 8.210 nan 0.000 0.444 97 I N 5.825 126.425 120.570 0.049 0.000 2.354 97 I HA 0.627 4.797 4.170 -0.001 0.000 0.292 97 I C 0.855 177.041 176.117 0.115 0.000 0.989 97 I CA 0.026 61.387 61.300 0.102 0.000 1.188 97 I CB 1.297 39.426 38.000 0.215 0.000 1.342 97 I HN 0.885 nan 8.210 nan 0.000 0.457 98 G N 4.058 112.915 108.800 0.094 0.000 2.484 98 G HA2 0.052 4.012 3.960 -0.001 0.000 0.225 98 G HA3 0.052 4.012 3.960 -0.001 0.000 0.225 98 G C 0.505 175.486 174.900 0.135 0.000 1.250 98 G CA -0.107 45.065 45.100 0.119 0.000 0.926 98 G HN 1.557 nan 8.290 nan 0.000 0.581 99 G N -0.905 108.013 108.800 0.197 0.000 2.295 99 G HA2 0.172 4.132 3.960 -0.001 0.000 0.287 99 G HA3 0.172 4.132 3.960 -0.001 0.000 0.287 99 G C 1.882 176.905 174.900 0.206 0.000 1.055 99 G CA 1.231 46.467 45.100 0.228 0.000 0.922 99 G HN 2.406 nan 8.290 nan 0.000 0.503 100 G N 0.592 109.524 108.800 0.221 0.000 2.470 100 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.220 100 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.220 100 G C 1.430 176.477 174.900 0.246 0.000 1.121 100 G CA 1.459 46.686 45.100 0.212 0.000 0.766 100 G HN 0.790 nan 8.290 nan 0.000 0.553 101 D N -0.165 120.365 120.400 0.217 0.000 2.224 101 D HA 0.068 4.708 4.640 -0.001 0.000 0.205 101 D C 1.875 178.174 176.300 -0.002 0.000 0.965 101 D CA 1.154 55.183 54.000 0.048 0.000 0.852 101 D CB -0.369 40.522 40.800 0.152 0.000 0.947 101 D HN 0.519 nan 8.370 nan 0.000 0.494 102 G N 0.281 109.153 108.800 0.120 0.000 2.194 102 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.236 102 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.236 102 G C 1.220 176.055 174.900 -0.110 0.000 0.987 102 G CA 0.532 45.698 45.100 0.109 0.000 0.635 102 G HN 0.624 nan 8.290 nan 0.000 0.520 103 G N 0.124 108.716 108.800 -0.347 0.000 2.446 103 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.217 103 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.217 103 G C 1.672 176.251 174.900 -0.535 0.000 1.168 103 G CA 2.475 47.110 45.100 -0.776 0.000 0.771 103 G HN 0.688 nan 8.290 nan 0.000 0.551 104 T N 0.950 115.304 114.554 -0.334 0.000 2.777 104 T HA -0.104 4.246 4.350 -0.001 0.000 0.266 104 T C 2.245 176.911 174.700 -0.058 0.000 1.040 104 T CA 1.154 63.211 62.100 -0.071 0.000 1.141 104 T CB -0.217 68.681 68.868 0.050 0.000 0.868 104 T HN 0.152 nan 8.240 nan 0.000 0.444 105 L N 1.596 122.805 121.223 -0.024 0.000 2.046 105 L HA -0.003 4.337 4.340 -0.001 0.000 0.208 105 L C 2.484 179.366 176.870 0.019 0.000 1.077 105 L CA 1.773 56.623 54.840 0.017 0.000 0.747 105 L CB -0.552 41.554 42.059 0.079 0.000 0.896 105 L HN 0.066 nan 8.230 nan 0.000 0.432 106 R N -0.712 119.786 120.500 -0.004 0.000 2.083 106 R HA -0.171 4.169 4.340 -0.001 0.000 0.237 106 R C 2.059 178.395 176.300 0.060 0.000 1.137 106 R CA 1.675 57.784 56.100 0.015 0.000 0.951 106 R CB -0.177 30.110 30.300 -0.021 0.000 0.851 106 R HN 0.429 nan 8.270 nan 0.000 0.434 107 E N 0.173 120.397 120.200 0.039 0.000 2.072 107 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 107 E C 2.123 178.801 176.600 0.130 0.000 0.985 107 E CA 1.010 57.459 56.400 0.082 0.000 0.801 107 E CB -0.303 29.318 29.700 -0.132 0.000 0.750 107 E HN 0.198 nan 8.360 nan 0.000 0.452 108 V N 1.632 121.566 119.914 0.034 0.000 2.343 108 V HA -0.224 3.896 4.120 -0.001 0.000 0.247 108 V C 2.443 178.639 176.094 0.169 0.000 1.051 108 V CA 1.308 63.647 62.300 0.064 0.000 1.036 108 V CB -0.487 31.322 31.823 -0.022 0.000 0.654 108 V HN 0.216 nan 8.190 nan 0.000 0.451 109 L N -0.559 120.737 121.223 0.123 0.000 2.456 109 L HA -0.144 4.196 4.340 -0.001 0.000 0.224 109 L C 2.338 179.286 176.870 0.130 0.000 1.148 109 L CA 1.169 56.076 54.840 0.111 0.000 0.825 109 L CB -0.568 41.535 42.059 0.072 0.000 0.937 109 L HN 0.325 nan 8.230 nan 0.000 0.450 110 K N -0.940 119.574 120.400 0.190 0.000 2.365 110 K HA -0.060 4.259 4.320 -0.001 0.000 0.199 110 K C 0.025 176.677 176.600 0.087 0.000 1.045 110 K CA 0.483 56.848 56.287 0.131 0.000 0.962 110 K CB -0.088 32.557 32.500 0.243 0.000 0.759 110 K HN 0.336 nan 8.250 nan 0.000 0.469 111 H N 1.086 120.277 119.070 0.201 0.000 2.864 111 H HA 0.025 4.581 4.556 -0.000 0.000 0.281 111 H C 0.377 175.760 175.328 0.092 0.000 1.093 111 H CA -0.254 55.898 56.048 0.175 0.000 1.453 111 H CB 0.962 30.751 29.762 0.045 0.000 1.462 111 H HN 0.027 nan 8.280 nan 0.000 0.480 112 D N 1.479 121.965 120.400 0.144 0.000 2.221 112 D HA -0.179 4.460 4.640 -0.001 0.000 0.204 112 D C 1.918 178.274 176.300 0.093 0.000 0.982 112 D CA 1.511 55.562 54.000 0.086 0.000 0.857 112 D CB -0.056 40.774 40.800 0.050 0.000 0.934 112 D HN 0.606 nan 8.370 nan 0.000 0.475 113 S N -0.279 115.495 115.700 0.124 0.000 2.447 113 S HA -0.055 4.414 4.470 -0.001 0.000 0.233 113 S C 1.150 175.791 174.600 0.068 0.000 1.006 113 S CA -0.071 58.186 58.200 0.094 0.000 0.957 113 S CB -0.372 62.893 63.200 0.108 0.000 0.773 113 S HN -0.019 nan 8.310 nan 0.000 0.507 114 V N 2.900 122.860 119.914 0.076 0.000 2.540 114 V HA 0.059 4.179 4.120 -0.001 0.000 0.297 114 V C 1.095 177.215 176.094 0.042 0.000 1.024 114 V CA 0.542 62.872 62.300 0.049 0.000 1.105 114 V CB 0.340 32.198 31.823 0.059 0.000 0.938 114 V HN 0.509 nan 8.190 nan 0.000 0.482 115 E N 2.841 123.060 120.200 0.032 0.000 2.330 115 E HA 0.155 4.505 4.350 -0.001 0.000 0.200 115 E C 0.362 176.980 176.600 0.030 0.000 0.922 115 E CA 0.023 56.441 56.400 0.029 0.000 0.935 115 E CB 0.637 30.351 29.700 0.023 0.000 0.917 115 E HN 0.460 nan 8.360 nan 0.000 0.491 116 K N 0.693 121.113 120.400 0.034 0.000 2.553 116 K HA 0.517 4.837 4.320 -0.001 0.000 0.250 116 K C -1.978 174.654 176.600 0.054 0.000 0.953 116 K CA -0.465 55.848 56.287 0.044 0.000 0.800 116 K CB 2.016 34.545 32.500 0.047 0.000 1.243 116 K HN -0.014 nan 8.250 nan 0.000 0.435 117 A N 5.819 128.665 122.820 0.043 0.000 2.340 117 A HA 0.626 4.945 4.320 -0.001 0.000 0.297 117 A C -0.865 176.729 177.584 0.017 0.000 1.195 117 A CA -0.683 51.370 52.037 0.027 0.000 0.769 117 A CB 0.136 19.146 19.000 0.017 0.000 1.163 117 A HN 0.686 nan 8.150 nan 0.000 0.472 118 I N 2.750 123.328 120.570 0.013 0.000 2.342 118 I HA 0.236 4.406 4.170 -0.001 0.000 0.291 118 I C -0.528 175.548 176.117 -0.069 0.000 1.010 118 I CA -0.599 60.696 61.300 -0.008 0.000 1.308 118 I CB 1.532 39.569 38.000 0.062 0.000 1.400 118 I HN 0.552 nan 8.210 nan 0.000 0.488 119 L N 8.263 129.429 121.223 -0.095 0.000 2.277 119 L HA 0.371 4.711 4.340 -0.001 0.000 0.284 119 L C -0.567 176.208 176.870 -0.159 0.000 1.028 119 L CA -0.105 54.671 54.840 -0.107 0.000 0.835 119 L CB 0.989 42.980 42.059 -0.113 0.000 1.215 119 L HN 0.698 nan 8.230 nan 0.000 0.425 120 C N 5.210 124.420 119.300 -0.150 0.000 2.246 120 C HA 0.693 5.153 4.460 -0.001 0.000 0.329 120 C C -0.051 174.883 174.990 -0.094 0.000 1.221 120 C CA -0.429 58.465 59.018 -0.206 0.000 1.697 120 C CB -0.425 27.176 27.740 -0.231 0.000 2.312 120 C HN 0.883 nan 8.230 nan 0.000 0.509 121 E N 3.726 123.867 120.200 -0.097 0.000 2.199 121 E HA 0.326 4.676 4.350 -0.001 0.000 0.265 121 E C 0.177 176.763 176.600 -0.023 0.000 0.882 121 E CA -0.496 55.885 56.400 -0.033 0.000 0.759 121 E CB 1.728 31.409 29.700 -0.033 0.000 1.148 121 E HN 0.409 nan 8.360 nan 0.000 0.412 122 V N 3.311 123.231 119.914 0.010 0.000 2.667 122 V HA -0.007 4.113 4.120 -0.001 0.000 0.252 122 V C -0.050 176.058 176.094 0.023 0.000 1.065 122 V CA 1.772 64.082 62.300 0.017 0.000 1.083 122 V CB -0.011 31.826 31.823 0.025 0.000 0.692 122 V HN 0.696 nan 8.190 nan 0.000 0.468 123 D N -0.821 119.600 120.400 0.036 0.000 2.414 123 D HA 0.365 5.005 4.640 -0.001 0.000 0.232 123 D C 1.101 177.426 176.300 0.041 0.000 1.070 123 D CA 0.452 54.481 54.000 0.049 0.000 0.839 123 D CB 1.442 42.289 40.800 0.077 0.000 1.079 123 D HN 0.178 nan 8.370 nan 0.000 0.521 124 G N 3.029 111.845 108.800 0.027 0.000 2.448 124 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.219 124 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.219 124 G C 1.314 176.233 174.900 0.032 0.000 1.127 124 G CA 0.288 45.396 45.100 0.013 0.000 0.766 124 G HN 0.491 nan 8.290 nan 0.000 0.552 125 L N 0.722 121.982 121.223 0.061 0.000 2.141 125 L HA 0.061 4.400 4.340 -0.001 0.000 0.209 125 L C 2.847 179.772 176.870 0.092 0.000 1.094 125 L CA 1.087 55.978 54.840 0.086 0.000 0.763 125 L CB -0.237 41.899 42.059 0.129 0.000 0.908 125 L HN 0.077 nan 8.230 nan 0.000 0.437 126 V N -0.505 119.474 119.914 0.109 0.000 2.358 126 V HA -0.270 3.850 4.120 -0.001 0.000 0.246 126 V C 2.458 178.593 176.094 0.068 0.000 1.047 126 V CA 1.455 63.830 62.300 0.124 0.000 1.035 126 V CB -0.513 31.423 31.823 0.189 0.000 0.658 126 V HN 0.317 nan 8.190 nan 0.000 0.452 127 I N -0.030 120.578 120.570 0.064 0.000 2.179 127 I HA -0.145 4.025 4.170 -0.001 0.000 0.242 127 I C 2.627 178.812 176.117 0.114 0.000 1.088 127 I CA 1.498 62.849 61.300 0.085 0.000 1.357 127 I CB -1.207 36.749 38.000 -0.075 0.000 1.051 127 I HN 0.362 nan 8.210 nan 0.000 0.409 128 E N 0.916 121.132 120.200 0.027 0.000 2.077 128 E HA -0.124 4.226 4.350 -0.001 0.000 0.193 128 E C 2.317 178.858 176.600 -0.097 0.000 0.989 128 E CA 1.401 57.788 56.400 -0.021 0.000 0.800 128 E CB -0.315 29.366 29.700 -0.032 0.000 0.746 128 E HN 0.458 nan 8.360 nan 0.000 0.452 129 A N 1.335 124.092 122.820 -0.105 0.000 1.930 129 A HA -0.012 4.308 4.320 -0.001 0.000 0.217 129 A C 2.397 179.894 177.584 -0.146 0.000 1.175 129 A CA 1.861 53.796 52.037 -0.169 0.000 0.627 129 A CB -0.495 18.417 19.000 -0.147 0.000 0.815 129 A HN 0.256 nan 8.150 nan 0.000 0.443 130 A N -0.342 122.388 122.820 -0.151 0.000 1.898 130 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 130 A C 2.251 179.682 177.584 -0.255 0.000 1.181 130 A CA 1.592 53.492 52.037 -0.229 0.000 0.620 130 A CB -0.491 18.413 19.000 -0.159 0.000 0.819 130 A HN 0.526 nan 8.150 nan 0.000 0.442 131 R N -0.296 120.133 120.500 -0.120 0.000 2.096 131 R HA -0.143 4.196 4.340 -0.001 0.000 0.235 131 R C 2.216 178.375 176.300 -0.236 0.000 1.127 131 R CA 1.942 57.955 56.100 -0.145 0.000 0.968 131 R CB -0.184 30.162 30.300 0.076 0.000 0.861 131 R HN 0.546 nan 8.270 nan 0.000 0.440 132 K N -1.164 119.038 120.400 -0.330 0.000 2.166 132 K HA -0.079 4.241 4.320 -0.001 0.000 0.201 132 K C 0.866 177.105 176.600 -0.602 0.000 1.052 132 K CA 0.959 56.915 56.287 -0.552 0.000 0.969 132 K CB 0.238 32.218 32.500 -0.866 0.000 0.761 132 K HN 0.175 nan 8.250 nan 0.000 0.459 133 Y N -0.396 119.790 120.300 -0.190 0.000 2.430 133 Y HA 0.275 4.824 4.550 -0.001 0.000 0.248 133 Y C 0.295 176.092 175.900 -0.172 0.000 1.108 133 Y CA -0.180 57.824 58.100 -0.161 0.000 1.264 133 Y CB 0.781 39.150 38.460 -0.151 0.000 1.172 133 Y HN -0.144 nan 8.280 nan 0.000 0.520 134 L N 0.868 122.028 121.223 -0.106 0.000 2.935 134 L HA 0.299 4.638 4.340 -0.001 0.000 0.243 134 L C 0.955 177.704 176.870 -0.201 0.000 1.313 134 L CA -0.309 54.437 54.840 -0.158 0.000 0.969 134 L CB 0.455 42.364 42.059 -0.250 0.000 1.320 134 L HN -0.058 nan 8.230 nan 0.000 0.511 135 K N 0.459 120.764 120.400 -0.158 0.000 2.152 135 K HA -0.239 4.080 4.320 -0.001 0.000 0.206 135 K C 1.753 178.264 176.600 -0.148 0.000 1.048 135 K CA 1.290 57.476 56.287 -0.167 0.000 0.933 135 K CB 0.074 32.505 32.500 -0.115 0.000 0.721 135 K HN 0.512 nan 8.250 nan 0.000 0.447 136 Q N 0.646 120.384 119.800 -0.103 0.000 2.124 136 Q HA -0.132 4.208 4.340 -0.001 0.000 0.202 136 Q C 1.557 177.506 176.000 -0.085 0.000 0.977 136 Q CA 2.116 57.879 55.803 -0.066 0.000 0.850 136 Q CB 0.113 28.838 28.738 -0.022 0.000 0.901 136 Q HN 0.496 nan 8.270 nan 0.000 0.429 137 T N -3.174 111.300 114.554 -0.133 0.000 3.023 137 T HA 0.051 4.401 4.350 -0.001 0.000 0.249 137 T C 1.674 176.194 174.700 -0.300 0.000 1.050 137 T CA 0.458 62.456 62.100 -0.169 0.000 1.088 137 T CB 0.034 68.824 68.868 -0.130 0.000 0.946 137 T HN 0.239 nan 8.240 nan 0.000 0.480 138 S N 1.277 116.694 115.700 -0.471 0.000 2.671 138 S HA 0.041 4.511 4.470 -0.001 0.000 0.220 138 S C 2.064 176.271 174.600 -0.656 0.000 0.951 138 S CA 0.081 57.699 58.200 -0.971 0.000 0.932 138 S CB -1.569 60.829 63.200 -1.337 0.000 0.777 138 S HN 0.796 nan 8.310 nan 0.000 0.508 139 C N -0.054 119.058 119.300 -0.313 0.000 2.422 139 C HA 0.243 4.703 4.460 -0.001 0.000 0.286 139 C C 2.393 177.340 174.990 -0.073 0.000 1.412 139 C CA 0.222 59.142 59.018 -0.163 0.000 1.786 139 C CB -1.838 25.841 27.740 -0.101 0.000 1.835 139 C HN 0.596 nan 8.230 nan 0.000 0.533 140 G N -1.080 107.699 108.800 -0.035 0.000 2.939 140 G HA2 0.162 4.121 3.960 -0.001 0.000 0.210 140 G HA3 0.162 4.121 3.960 -0.001 0.000 0.210 140 G C 1.026 176.054 174.900 0.212 0.000 1.160 140 G CA -0.025 45.121 45.100 0.078 0.000 0.770 140 G HN 0.394 nan 8.290 nan 0.000 0.543 141 F N 2.771 122.697 119.950 -0.038 0.000 2.154 141 F HA -0.082 4.445 4.527 0.000 0.000 0.301 141 F C 2.206 177.988 175.800 -0.030 0.000 1.087 141 F CA 1.172 59.149 58.000 -0.039 0.000 1.274 141 F CB -0.371 38.598 39.000 -0.052 0.000 1.009 141 F HN 0.335 nan 8.300 nan 0.000 0.485 142 D N -1.507 118.995 120.400 0.169 0.000 2.340 142 D HA -0.064 4.575 4.640 -0.001 0.000 0.220 142 D C 0.410 176.741 176.300 0.053 0.000 1.039 142 D CA -0.023 54.026 54.000 0.081 0.000 0.866 142 D CB -0.870 39.961 40.800 0.051 0.000 0.913 142 D HN 0.107 nan 8.370 nan 0.000 0.523 143 D N 1.073 121.509 120.400 0.060 0.000 2.425 143 D HA 0.017 4.656 4.640 -0.001 0.000 0.247 143 D C -1.422 174.898 176.300 0.034 0.000 1.147 143 D CA -1.489 52.536 54.000 0.042 0.000 0.879 143 D CB 1.810 42.638 40.800 0.047 0.000 1.179 143 D HN -0.108 nan 8.370 nan 0.000 0.456 144 P HA -0.082 nan 4.420 nan 0.000 0.219 144 P C 0.966 178.280 177.300 0.024 0.000 1.146 144 P CA 1.027 64.140 63.100 0.022 0.000 0.808 144 P CB 0.252 31.963 31.700 0.018 0.000 0.779 145 R N -0.893 119.624 120.500 0.028 0.000 2.236 145 R HA 0.199 4.538 4.340 -0.001 0.000 0.208 145 R C 0.877 177.194 176.300 0.030 0.000 1.036 145 R CA 0.147 56.265 56.100 0.030 0.000 1.001 145 R CB -0.188 30.132 30.300 0.034 0.000 0.896 145 R HN 0.124 nan 8.270 nan 0.000 0.464 146 A N 1.764 124.600 122.820 0.028 0.000 2.331 146 A HA 0.213 4.532 4.320 -0.001 0.000 0.283 146 A C -0.610 176.971 177.584 -0.004 0.000 1.142 146 A CA -0.317 51.730 52.037 0.017 0.000 0.812 146 A CB 0.588 19.608 19.000 0.032 0.000 1.074 146 A HN 0.168 nan 8.150 nan 0.000 0.497 147 E N 2.871 123.060 120.200 -0.019 0.000 2.244 147 E HA 0.476 4.826 4.350 -0.001 0.000 0.260 147 E C -1.423 175.126 176.600 -0.085 0.000 0.884 147 E CA -0.392 55.990 56.400 -0.030 0.000 0.777 147 E CB 0.903 30.614 29.700 0.019 0.000 1.197 147 E HN 0.649 nan 8.360 nan 0.000 0.416 148 I N 4.441 124.926 120.570 -0.141 0.000 2.342 148 I HA 0.245 4.415 4.170 -0.001 0.000 0.291 148 I C -0.518 175.498 176.117 -0.168 0.000 1.010 148 I CA -0.754 60.417 61.300 -0.214 0.000 1.308 148 I CB 1.425 39.220 38.000 -0.342 0.000 1.400 148 I HN 0.267 nan 8.210 nan 0.000 0.488 149 V N 7.319 127.112 119.914 -0.203 0.000 2.487 149 V HA 0.355 4.475 4.120 -0.001 0.000 0.298 149 V C 0.029 176.001 176.094 -0.204 0.000 1.028 149 V CA -0.662 61.509 62.300 -0.214 0.000 0.860 149 V CB 2.094 33.682 31.823 -0.393 0.000 0.991 149 V HN 0.400 nan 8.190 nan 0.000 0.427 150 I N 4.752 125.248 120.570 -0.125 0.000 2.281 150 I HA 0.737 4.907 4.170 -0.001 0.000 0.293 150 I C 0.461 176.545 176.117 -0.055 0.000 1.085 150 I CA 0.324 61.575 61.300 -0.081 0.000 1.257 150 I CB 0.303 38.277 38.000 -0.045 0.000 1.430 150 I HN 0.815 nan 8.210 nan 0.000 0.489 151 A N 5.467 128.251 122.820 -0.059 0.000 2.586 151 A HA 0.431 4.750 4.320 -0.001 0.000 0.291 151 A C -0.669 176.935 177.584 0.034 0.000 1.062 151 A CA -0.874 51.166 52.037 0.004 0.000 0.666 151 A CB 1.002 20.016 19.000 0.025 0.000 1.281 151 A HN 0.604 nan 8.150 nan 0.000 0.421 152 N N 0.285 119.038 118.700 0.088 0.000 2.442 152 N HA 0.376 5.115 4.740 -0.001 0.000 0.265 152 N C 1.359 176.965 175.510 0.160 0.000 1.138 152 N CA 0.627 53.737 53.050 0.100 0.000 0.956 152 N CB 1.076 39.631 38.487 0.113 0.000 1.067 152 N HN 0.803 nan 8.380 nan 0.000 0.474 153 G N 2.748 111.632 108.800 0.140 0.000 2.450 153 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.220 153 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.220 153 G C 1.337 176.466 174.900 0.381 0.000 1.130 153 G CA 0.875 46.127 45.100 0.253 0.000 0.760 153 G HN 0.710 nan 8.290 nan 0.000 0.557 154 A N 0.686 123.643 122.820 0.228 0.000 1.930 154 A HA 0.031 4.351 4.320 -0.001 0.000 0.217 154 A C 2.177 179.929 177.584 0.281 0.000 1.175 154 A CA 1.800 54.028 52.037 0.318 0.000 0.627 154 A CB -0.244 18.793 19.000 0.063 0.000 0.815 154 A HN 0.474 nan 8.150 nan 0.000 0.443 155 E N -2.044 118.285 120.200 0.216 0.000 2.122 155 E HA -0.102 4.247 4.350 -0.001 0.000 0.190 155 E C 1.820 178.554 176.600 0.223 0.000 0.977 155 E CA 0.962 57.466 56.400 0.174 0.000 0.820 155 E CB -0.236 29.546 29.700 0.137 0.000 0.770 155 E HN 0.761 nan 8.360 nan 0.000 0.462 156 Y N 1.160 121.567 120.300 0.179 0.000 2.163 156 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 156 Y C 2.259 178.376 175.900 0.361 0.000 1.136 156 Y CA 0.987 59.230 58.100 0.238 0.000 1.147 156 Y CB -0.301 38.303 38.460 0.240 0.000 0.987 156 Y HN -0.140 nan 8.280 nan 0.000 0.509 157 V N 2.632 122.780 119.914 0.390 0.000 2.490 157 V HA -0.271 3.848 4.120 -0.001 0.000 0.250 157 V C 2.332 178.586 176.094 0.267 0.000 1.061 157 V CA 2.311 64.824 62.300 0.356 0.000 1.064 157 V CB -0.609 31.387 31.823 0.289 0.000 0.670 157 V HN 0.619 nan 8.190 nan 0.000 0.461 158 R N -0.166 120.427 120.500 0.154 0.000 2.316 158 R HA -0.075 4.264 4.340 -0.001 0.000 0.202 158 R C 1.784 178.059 176.300 -0.041 0.000 1.029 158 R CA 1.061 57.201 56.100 0.067 0.000 1.018 158 R CB -0.474 29.859 30.300 0.055 0.000 0.888 158 R HN 0.421 nan 8.270 nan 0.000 0.471 159 K N 0.247 120.538 120.400 -0.183 0.000 2.418 159 K HA 0.098 4.418 4.320 -0.001 0.000 0.195 159 K C -0.469 175.719 176.600 -0.688 0.000 1.035 159 K CA 0.445 56.431 56.287 -0.503 0.000 1.003 159 K CB 0.150 32.155 32.500 -0.824 0.000 0.793 159 K HN 0.057 nan 8.250 nan 0.000 0.494 160 F N 0.928 120.848 119.950 -0.049 0.000 2.492 160 F HA 0.401 4.928 4.527 -0.000 0.000 0.327 160 F C 0.156 175.950 175.800 -0.009 0.000 1.079 160 F CA -1.108 56.871 58.000 -0.034 0.000 0.967 160 F CB 1.319 40.337 39.000 0.031 0.000 1.169 160 F HN -0.426 nan 8.300 nan 0.000 0.472 161 K N 1.586 122.067 120.400 0.135 0.000 2.507 161 K HA 0.225 4.545 4.320 -0.001 0.000 0.251 161 K C -0.761 175.859 176.600 0.033 0.000 0.943 161 K CA -0.925 55.404 56.287 0.070 0.000 0.794 161 K CB 1.659 34.174 32.500 0.024 0.000 1.188 161 K HN 0.642 nan 8.250 nan 0.000 0.428 162 N N 1.699 120.413 118.700 0.023 0.000 2.725 162 N HA -0.230 4.509 4.740 -0.001 0.000 0.251 162 N C 0.265 175.743 175.510 -0.054 0.000 1.031 162 N CA 1.416 54.459 53.050 -0.011 0.000 0.720 162 N CB -0.352 38.128 38.487 -0.013 0.000 0.930 162 N HN 0.754 nan 8.380 nan 0.000 0.543 163 E N -0.899 119.234 120.200 -0.112 0.000 2.354 163 E HA 0.308 4.657 4.350 -0.001 0.000 0.203 163 E C -0.352 175.947 176.600 -0.500 0.000 0.841 163 E CA 0.486 56.673 56.400 -0.356 0.000 1.046 163 E CB 0.226 29.585 29.700 -0.568 0.000 1.040 163 E HN 0.318 nan 8.360 nan 0.000 0.504 164 F N 0.973 120.896 119.950 -0.046 0.000 2.432 164 F HA 0.326 4.853 4.527 -0.001 0.000 0.329 164 F C 1.185 176.957 175.800 -0.047 0.000 1.076 164 F CA -0.650 57.310 58.000 -0.067 0.000 1.018 164 F CB 1.226 40.181 39.000 -0.075 0.000 1.201 164 F HN -0.116 nan 8.300 nan 0.000 0.489 165 D N 0.424 120.882 120.400 0.097 0.000 2.277 165 D HA 0.103 4.743 4.640 -0.001 0.000 0.209 165 D C -0.166 176.087 176.300 -0.078 0.000 0.970 165 D CA 1.194 55.138 54.000 -0.094 0.000 0.874 165 D CB 0.735 41.261 40.800 -0.457 0.000 0.982 165 D HN 0.075 nan 8.370 nan 0.000 0.504 166 V N 1.434 121.335 119.914 -0.021 0.000 2.808 166 V HA 0.401 4.520 4.120 -0.001 0.000 0.308 166 V C -0.551 175.530 176.094 -0.022 0.000 1.099 166 V CA -0.710 61.587 62.300 -0.006 0.000 0.920 166 V CB 3.014 34.789 31.823 -0.081 0.000 1.014 166 V HN -0.106 nan 8.190 nan 0.000 0.425 167 I N 5.094 125.664 120.570 -0.000 0.000 2.466 167 I HA 0.561 4.731 4.170 -0.001 0.000 0.289 167 I C -1.038 174.961 176.117 -0.197 0.000 1.026 167 I CA -0.425 60.833 61.300 -0.070 0.000 1.078 167 I CB 2.092 40.148 38.000 0.093 0.000 1.249 167 I HN 0.443 nan 8.210 nan 0.000 0.429 168 I N 6.850 127.305 120.570 -0.192 0.000 2.436 168 I HA 0.380 4.550 4.170 -0.001 0.000 0.289 168 I C -0.948 175.103 176.117 -0.110 0.000 1.010 168 I CA -0.717 60.454 61.300 -0.216 0.000 1.098 168 I CB 2.189 40.118 38.000 -0.118 0.000 1.266 168 I HN 0.307 nan 8.210 nan 0.000 0.434 169 I N 5.642 126.145 120.570 -0.111 0.000 2.328 169 I HA 0.283 4.452 4.170 -0.001 0.000 0.287 169 I C 0.247 176.470 176.117 0.177 0.000 1.012 169 I CA -0.081 61.288 61.300 0.115 0.000 1.195 169 I CB 0.538 38.707 38.000 0.282 0.000 1.350 169 I HN 0.460 nan 8.210 nan 0.000 0.464 170 D N 2.733 123.255 120.400 0.204 0.000 2.478 170 D HA 0.277 4.916 4.640 -0.001 0.000 0.269 170 D C 0.856 177.329 176.300 0.288 0.000 1.232 170 D CA -0.002 54.174 54.000 0.294 0.000 1.059 170 D CB 1.455 42.426 40.800 0.284 0.000 1.104 170 D HN 0.441 nan 8.370 nan 0.000 0.566 171 S N -2.057 113.824 115.700 0.301 0.000 2.578 171 S HA -0.016 4.453 4.470 -0.001 0.000 0.231 171 S C 1.353 175.989 174.600 0.060 0.000 0.994 171 S CA 0.378 58.665 58.200 0.146 0.000 0.956 171 S CB -0.248 63.003 63.200 0.085 0.000 0.870 171 S HN 0.497 nan 8.310 nan 0.000 0.494 172 T N -1.304 113.321 114.554 0.117 0.000 3.088 172 T HA 0.137 4.487 4.350 -0.001 0.000 0.259 172 T C -0.317 174.425 174.700 0.071 0.000 1.122 172 T CA 0.167 62.322 62.100 0.093 0.000 1.095 172 T CB -0.472 68.519 68.868 0.205 0.000 0.930 172 T HN 0.178 nan 8.240 nan 0.000 0.508 173 D N 3.826 124.266 120.400 0.066 0.000 2.329 173 D HA 0.437 5.077 4.640 -0.001 0.000 0.232 173 D C -2.041 174.268 176.300 0.015 0.000 1.088 173 D CA -1.613 52.413 54.000 0.044 0.000 0.835 173 D CB 1.489 42.318 40.800 0.048 0.000 1.078 173 D HN 0.315 nan 8.370 nan 0.000 0.495 174 P HA 0.460 nan 4.420 nan 0.000 0.278 174 P C -0.084 177.184 177.300 -0.054 0.000 1.266 174 P CA -0.413 62.674 63.100 -0.022 0.000 0.807 174 P CB 1.358 33.041 31.700 -0.027 0.000 1.094 175 T N -2.594 111.920 114.554 -0.067 0.000 3.781 175 T HA 0.526 4.876 4.350 -0.001 0.000 0.313 175 T C 0.319 174.882 174.700 -0.229 0.000 0.881 175 T CA 0.877 62.807 62.100 -0.283 0.000 0.935 175 T CB -0.557 68.077 68.868 -0.389 0.000 1.187 175 T HN 0.714 nan 8.240 nan 0.000 0.663 182 L N 2.258 123.030 121.223 -0.753 0.000 2.672 182 L HA 0.155 4.495 4.340 -0.001 0.000 0.236 182 L C -0.165 176.428 176.870 -0.463 0.000 1.186 182 L CA 0.512 54.720 54.840 -1.053 0.000 0.977 182 L CB -0.303 41.471 42.059 -0.475 0.000 1.203 182 L HN 0.321 nan 8.230 nan 0.000 0.448 183 F N -2.665 117.166 119.950 -0.199 0.000 2.875 183 F HA 0.274 4.800 4.527 -0.001 0.000 0.334 183 F C 0.585 176.347 175.800 -0.063 0.000 1.228 183 F CA -0.976 57.020 58.000 -0.007 0.000 1.094 183 F CB -0.888 38.346 39.000 0.390 0.000 1.239 183 F HN -0.132 nan 8.300 nan 0.000 0.509 184 T N -2.802 111.616 114.554 -0.227 0.000 2.918 184 T HA 0.267 4.617 4.350 -0.001 0.000 0.283 184 T C 0.914 175.611 174.700 -0.004 0.000 1.001 184 T CA -0.161 61.903 62.100 -0.059 0.000 1.041 184 T CB 2.229 71.038 68.868 -0.099 0.000 1.028 184 T HN 0.365 nan 8.240 nan 0.000 0.511 185 E N 0.498 120.759 120.200 0.102 0.000 2.110 185 E HA -0.239 4.111 4.350 -0.001 0.000 0.193 185 E C 1.931 178.577 176.600 0.076 0.000 0.988 185 E CA 1.694 58.184 56.400 0.150 0.000 0.804 185 E CB -0.041 29.703 29.700 0.073 0.000 0.745 185 E HN 0.921 nan 8.360 nan 0.000 0.458 186 E N -0.291 119.926 120.200 0.028 0.000 2.150 186 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 186 E C 1.973 178.593 176.600 0.032 0.000 0.985 186 E CA 0.900 57.307 56.400 0.012 0.000 0.814 186 E CB -0.521 29.178 29.700 -0.001 0.000 0.752 186 E HN 0.332 nan 8.360 nan 0.000 0.466 187 F N 1.153 121.026 119.950 -0.128 0.000 2.113 187 F HA -0.127 4.400 4.527 -0.001 0.000 0.297 187 F C 1.571 177.351 175.800 -0.034 0.000 1.103 187 F CA 1.210 59.129 58.000 -0.136 0.000 1.248 187 F CB -0.341 38.489 39.000 -0.284 0.000 0.999 187 F HN -0.087 nan 8.300 nan 0.000 0.475 188 Y N 0.368 120.647 120.300 -0.036 0.000 2.274 188 Y HA -0.187 4.363 4.550 -0.001 0.000 0.290 188 Y C 2.636 178.452 175.900 -0.139 0.000 1.145 188 Y CA 1.510 59.547 58.100 -0.104 0.000 1.203 188 Y CB -1.329 37.160 38.460 0.049 0.000 0.984 188 Y HN 0.208 nan 8.280 nan 0.000 0.533 189 Q N 0.436 120.233 119.800 -0.004 0.000 2.119 189 Q HA -0.079 4.260 4.340 -0.001 0.000 0.201 189 Q C 2.304 178.281 176.000 -0.039 0.000 0.972 189 Q CA 1.591 57.339 55.803 -0.092 0.000 0.847 189 Q CB -0.457 28.220 28.738 -0.101 0.000 0.903 189 Q HN 0.376 nan 8.270 nan 0.000 0.433 190 A N -0.766 122.023 122.820 -0.053 0.000 1.930 190 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 190 A C 2.380 179.963 177.584 -0.002 0.000 1.175 190 A CA 1.389 53.414 52.037 -0.020 0.000 0.627 190 A CB -1.010 17.983 19.000 -0.012 0.000 0.815 190 A HN 0.579 nan 8.150 nan 0.000 0.443 191 C N -2.360 116.890 119.300 -0.082 0.000 2.446 191 C HA -0.070 4.390 4.460 -0.001 0.000 0.277 191 C C 2.463 177.552 174.990 0.166 0.000 1.275 191 C CA 0.983 60.036 59.018 0.059 0.000 1.727 191 C CB -1.529 26.287 27.740 0.127 0.000 2.010 191 C HN 0.730 nan 8.230 nan 0.000 0.486 192 Y N 2.407 122.647 120.300 -0.099 0.000 2.128 192 Y HA -0.199 4.351 4.550 -0.001 0.000 0.284 192 Y C 2.096 177.924 175.900 -0.121 0.000 1.154 192 Y CA 2.139 60.055 58.100 -0.306 0.000 1.149 192 Y CB -0.454 37.575 38.460 -0.718 0.000 0.976 192 Y HN 0.328 nan 8.280 nan 0.000 0.505 193 D N -0.096 120.396 120.400 0.153 0.000 2.219 193 D HA -0.108 4.532 4.640 -0.001 0.000 0.205 193 D C 2.100 178.447 176.300 0.078 0.000 0.970 193 D CA 1.253 55.319 54.000 0.109 0.000 0.851 193 D CB -0.445 40.413 40.800 0.096 0.000 0.943 193 D HN 0.489 nan 8.370 nan 0.000 0.488 194 A N 0.140 123.038 122.820 0.131 0.000 2.067 194 A HA 0.073 4.393 4.320 -0.001 0.000 0.217 194 A C 1.240 178.958 177.584 0.222 0.000 1.156 194 A CA 0.142 52.319 52.037 0.232 0.000 0.683 194 A CB -0.185 19.033 19.000 0.363 0.000 0.808 194 A HN 0.137 nan 8.150 nan 0.000 0.455 195 L N 0.338 121.638 121.223 0.129 0.000 2.418 195 L HA 0.207 4.547 4.340 -0.001 0.000 0.265 195 L C 0.533 177.404 176.870 0.001 0.000 1.143 195 L CA -0.521 54.378 54.840 0.098 0.000 0.809 195 L CB 0.884 42.979 42.059 0.060 0.000 1.124 195 L HN 0.212 nan 8.230 nan 0.000 0.456 196 K N 0.630 121.047 120.400 0.029 0.000 2.140 196 K HA 0.025 4.344 4.320 -0.001 0.000 0.237 196 K C 1.189 177.773 176.600 -0.027 0.000 1.045 196 K CA -0.258 56.032 56.287 0.006 0.000 0.896 196 K CB 0.463 32.989 32.500 0.043 0.000 1.122 196 K HN 0.649 nan 8.250 nan 0.000 0.503 197 E N 0.814 121.001 120.200 -0.020 0.000 2.160 197 E HA -0.235 4.115 4.350 -0.001 0.000 0.195 197 E C 0.305 176.895 176.600 -0.016 0.000 0.991 197 E CA 1.763 58.143 56.400 -0.034 0.000 0.810 197 E CB -0.125 29.569 29.700 -0.010 0.000 0.742 197 E HN 0.568 nan 8.360 nan 0.000 0.466 198 D N 0.744 121.161 120.400 0.027 0.000 2.559 198 D HA 0.168 4.807 4.640 -0.001 0.000 0.234 198 D C 0.520 176.891 176.300 0.118 0.000 1.226 198 D CA -0.173 53.848 54.000 0.035 0.000 0.830 198 D CB -0.019 40.771 40.800 -0.016 0.000 1.028 198 D HN 0.183 nan 8.370 nan 0.000 0.492 199 G N 0.273 109.159 108.800 0.144 0.000 2.569 199 G HA2 0.457 4.417 3.960 -0.001 0.000 0.249 199 G HA3 0.457 4.417 3.960 -0.001 0.000 0.249 199 G C 0.261 175.296 174.900 0.225 0.000 1.216 199 G CA -0.130 45.110 45.100 0.233 0.000 0.845 199 G HN 0.284 nan 8.290 nan 0.000 0.568 200 V N -1.108 118.968 119.914 0.270 0.000 3.113 200 V HA 0.934 5.054 4.120 -0.001 0.000 0.316 200 V C -0.901 175.275 176.094 0.137 0.000 1.125 200 V CA -1.321 61.082 62.300 0.172 0.000 1.026 200 V CB 1.883 33.911 31.823 0.341 0.000 1.080 200 V HN 0.842 nan 8.190 nan 0.000 0.444 201 F N 1.251 121.023 119.950 -0.297 0.000 2.641 201 F HA 0.832 5.359 4.527 -0.000 0.000 0.308 201 F C -0.588 175.072 175.800 -0.232 0.000 1.105 201 F CA 0.415 58.247 58.000 -0.281 0.000 0.964 201 F CB 2.084 40.756 39.000 -0.547 0.000 1.294 201 F HN 1.073 nan 8.300 nan 0.000 0.442 202 S N 3.671 119.033 115.700 -0.563 0.000 2.536 202 S HA 0.956 5.426 4.470 -0.001 0.000 0.271 202 S C -1.590 172.691 174.600 -0.533 0.000 1.134 202 S CA -0.237 57.821 58.200 -0.237 0.000 0.897 202 S CB 1.470 64.746 63.200 0.126 0.000 1.094 202 S HN 1.569 nan 8.310 nan 0.000 0.473 203 A N 1.992 124.717 122.820 -0.158 0.000 2.422 203 A HA 0.771 5.091 4.320 -0.001 0.000 0.302 203 A C -0.565 177.139 177.584 0.200 0.000 1.041 203 A CA -0.863 51.184 52.037 0.017 0.000 0.708 203 A CB 1.179 20.302 19.000 0.205 0.000 1.257 203 A HN 1.122 nan 8.150 nan 0.000 0.414 204 E N 0.735 121.104 120.200 0.282 0.000 2.324 204 E HA 0.377 4.726 4.350 -0.001 0.000 0.271 204 E C 0.369 177.112 176.600 0.239 0.000 1.028 204 E CA 0.423 56.994 56.400 0.284 0.000 0.890 204 E CB 0.475 30.505 29.700 0.550 0.000 1.004 204 E HN 0.503 nan 8.360 nan 0.000 0.431 205 T N 0.211 114.782 114.554 0.029 0.000 3.182 205 T HA 0.242 4.591 4.350 -0.001 0.000 0.277 205 T C -0.137 174.569 174.700 0.009 0.000 1.013 205 T CA -0.244 62.000 62.100 0.239 0.000 0.900 205 T CB -0.701 68.288 68.868 0.201 0.000 1.098 205 T HN 0.656 nan 8.240 nan 0.000 0.543 206 E N 1.753 121.531 120.200 -0.703 0.000 8.077 206 E HA -0.157 4.192 4.350 -0.001 0.000 0.162 206 E C -1.153 174.590 176.600 -1.428 0.000 1.458 206 E CA 0.807 56.265 56.400 -1.569 0.000 2.527 206 E CB -0.798 28.446 29.700 -0.760 0.000 1.500 206 E HN 0.754 nan 8.360 nan 0.000 0.455 207 D N 1.433 121.103 120.400 -1.216 0.000 2.312 207 D HA 0.149 4.789 4.640 -0.001 0.000 0.252 207 D C -2.094 173.952 176.300 -0.422 0.000 1.150 207 D CA -1.664 51.983 54.000 -0.588 0.000 0.870 207 D CB 0.978 41.694 40.800 -0.141 0.000 1.153 207 D HN 0.087 nan 8.370 nan 0.000 0.457 208 P HA 0.114 nan 4.420 nan 0.000 0.220 208 P C -0.748 176.545 177.300 -0.011 0.000 1.778 208 P CA -0.212 62.557 63.100 -0.552 0.000 0.912 208 P CB -0.291 30.772 31.700 -1.063 0.000 1.861 209 F N -0.062 119.761 119.950 -0.213 0.000 1.921 209 F HA 0.190 4.716 4.527 -0.000 0.000 0.221 209 F C 1.589 177.239 175.800 -0.250 0.000 1.250 209 F CA 0.169 58.010 58.000 -0.264 0.000 1.296 209 F CB -0.274 38.476 39.000 -0.418 0.000 1.897 209 F HN -0.330 nan 8.300 nan 0.000 0.209 210 Y N 0.879 121.208 120.300 0.049 0.000 2.373 210 Y HA -0.013 4.537 4.550 -0.001 0.000 0.293 210 Y C 1.042 176.924 175.900 -0.030 0.000 1.129 210 Y CA 1.382 59.455 58.100 -0.045 0.000 1.226 210 Y CB -0.343 38.129 38.460 0.020 0.000 1.000 210 Y HN 0.126 nan 8.280 nan 0.000 0.549 211 D N -0.056 120.409 120.400 0.109 0.000 2.755 211 D HA 0.058 4.698 4.640 -0.001 0.000 0.257 211 D C 1.845 178.216 176.300 0.119 0.000 1.291 211 D CA 0.111 54.161 54.000 0.084 0.000 0.836 211 D CB 0.254 41.063 40.800 0.015 0.000 1.059 211 D HN 0.284 nan 8.370 nan 0.000 0.486 212 I N 1.102 121.723 120.570 0.086 0.000 2.264 212 I HA -0.184 3.985 4.170 -0.001 0.000 0.248 212 I C 1.994 178.228 176.117 0.195 0.000 1.111 212 I CA 1.458 62.843 61.300 0.141 0.000 1.382 212 I CB -0.314 37.732 38.000 0.076 0.000 1.060 212 I HN 0.014 nan 8.210 nan 0.000 0.418 213 G N -0.060 108.825 108.800 0.142 0.000 2.421 213 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.216 213 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.216 213 G C 1.490 176.470 174.900 0.133 0.000 1.171 213 G CA 0.755 45.927 45.100 0.119 0.000 0.775 213 G HN 0.584 nan 8.290 nan 0.000 0.543 214 W N 0.474 121.780 121.300 0.009 0.000 2.418 214 W HA 0.093 4.752 4.660 -0.000 0.000 0.292 214 W C 2.139 178.672 176.519 0.023 0.000 1.213 214 W CA 1.002 58.330 57.345 -0.029 0.000 1.283 214 W CB -0.333 29.067 29.460 -0.100 0.000 1.119 214 W HN 0.135 nan 8.180 nan 0.000 0.542 215 F N 1.845 121.851 119.950 0.092 0.000 2.095 215 F HA -0.234 4.293 4.527 -0.001 0.000 0.298 215 F C 2.127 177.864 175.800 -0.105 0.000 1.104 215 F CA 2.504 60.487 58.000 -0.028 0.000 1.232 215 F CB -0.702 38.270 39.000 -0.047 0.000 0.987 215 F HN -0.240 nan 8.300 nan 0.000 0.475 216 K N -0.165 120.127 120.400 -0.180 0.000 2.057 216 K HA -0.168 4.152 4.320 -0.001 0.000 0.207 216 K C 1.988 178.455 176.600 -0.222 0.000 1.049 216 K CA 1.537 57.674 56.287 -0.250 0.000 0.931 216 K CB -0.620 31.846 32.500 -0.057 0.000 0.714 216 K HN 0.288 nan 8.250 nan 0.000 0.440 217 L N 1.129 122.210 121.223 -0.236 0.000 2.046 217 L HA -0.132 4.208 4.340 -0.001 0.000 0.208 217 L C 2.214 178.885 176.870 -0.333 0.000 1.077 217 L CA 1.766 56.454 54.840 -0.252 0.000 0.747 217 L CB -0.644 41.250 42.059 -0.274 0.000 0.896 217 L HN 0.128 nan 8.230 nan 0.000 0.432 218 A N -1.427 121.045 122.820 -0.579 0.000 1.877 218 A HA -0.293 4.027 4.320 -0.001 0.000 0.216 218 A C 2.313 179.694 177.584 -0.338 0.000 1.186 218 A CA 1.833 53.558 52.037 -0.521 0.000 0.620 218 A CB -1.235 17.261 19.000 -0.840 0.000 0.822 218 A HN 0.625 nan 8.150 nan 0.000 0.443 219 Y N 0.385 120.408 120.300 -0.460 0.000 2.145 219 Y HA -0.227 4.323 4.550 -0.001 0.000 0.286 219 Y C 2.519 178.257 175.900 -0.271 0.000 1.145 219 Y CA 2.259 60.125 58.100 -0.389 0.000 1.148 219 Y CB -0.389 37.758 38.460 -0.521 0.000 0.981 219 Y HN 0.304 nan 8.280 nan 0.000 0.507 220 R N 0.169 120.499 120.500 -0.283 0.000 2.083 220 R HA -0.179 4.161 4.340 -0.001 0.000 0.237 220 R C 2.428 178.574 176.300 -0.257 0.000 1.137 220 R CA 1.973 57.914 56.100 -0.265 0.000 0.951 220 R CB -0.192 30.042 30.300 -0.110 0.000 0.851 220 R HN 0.345 nan 8.270 nan 0.000 0.434 221 R N -0.061 120.336 120.500 -0.171 0.000 2.075 221 R HA -0.062 4.277 4.340 -0.001 0.000 0.232 221 R C 2.371 178.584 176.300 -0.145 0.000 1.126 221 R CA 1.625 57.699 56.100 -0.043 0.000 0.963 221 R CB -0.321 30.096 30.300 0.196 0.000 0.858 221 R HN 0.296 nan 8.270 nan 0.000 0.435 222 I N 0.852 121.162 120.570 -0.434 0.000 2.252 222 I HA -0.268 3.902 4.170 -0.001 0.000 0.245 222 I C 2.526 178.460 176.117 -0.305 0.000 1.102 222 I CA 1.496 62.466 61.300 -0.551 0.000 1.385 222 I CB -0.369 37.223 38.000 -0.681 0.000 1.064 222 I HN 0.222 nan 8.210 nan 0.000 0.414 223 S N 0.694 116.132 115.700 -0.436 0.000 2.442 223 S HA -0.153 4.317 4.470 -0.001 0.000 0.236 223 S C 1.830 176.294 174.600 -0.227 0.000 1.007 223 S CA 0.821 58.789 58.200 -0.386 0.000 0.965 223 S CB -0.380 62.417 63.200 -0.671 0.000 0.773 223 S HN 0.421 nan 8.310 nan 0.000 0.504 224 K N 0.303 120.583 120.400 -0.200 0.000 2.432 224 K HA 0.176 4.495 4.320 -0.001 0.000 0.196 224 K C 1.296 177.790 176.600 -0.176 0.000 1.038 224 K CA 0.665 56.861 56.287 -0.152 0.000 0.986 224 K CB 0.105 32.536 32.500 -0.114 0.000 0.782 224 K HN 0.332 nan 8.250 nan 0.000 0.485 225 V N -0.248 119.554 119.914 -0.187 0.000 2.911 225 V HA 0.100 4.220 4.120 -0.001 0.000 0.237 225 V C 0.301 176.117 176.094 -0.464 0.000 1.156 225 V CA 0.347 62.437 62.300 -0.350 0.000 1.180 225 V CB 0.110 31.753 31.823 -0.301 0.000 0.932 225 V HN -0.007 nan 8.190 nan 0.000 0.483 226 F N 1.078 120.896 119.950 -0.220 0.000 2.410 226 F HA 0.399 4.926 4.527 -0.000 0.000 0.349 226 F C -1.396 174.354 175.800 -0.085 0.000 1.117 226 F CA -2.126 55.815 58.000 -0.099 0.000 1.104 226 F CB 0.929 39.825 39.000 -0.174 0.000 1.122 226 F HN -0.020 nan 8.300 nan 0.000 0.483 227 P HA -0.141 nan 4.420 nan 0.000 0.215 227 P C 0.070 177.428 177.300 0.097 0.000 1.153 227 P CA 1.398 64.543 63.100 0.075 0.000 0.853 227 P CB 0.312 32.064 31.700 0.087 0.000 0.788 228 I N -0.261 120.396 120.570 0.145 0.000 2.328 228 I HA 0.199 4.369 4.170 -0.001 0.000 0.287 228 I C -0.185 176.002 176.117 0.116 0.000 1.012 228 I CA 0.219 61.606 61.300 0.145 0.000 1.195 228 I CB 0.616 38.727 38.000 0.185 0.000 1.350 228 I HN -0.201 nan 8.210 nan 0.000 0.464 229 T N 7.041 121.669 114.554 0.123 0.000 2.965 229 T HA 0.493 4.842 4.350 -0.001 0.000 0.306 229 T C -0.176 174.693 174.700 0.281 0.000 0.991 229 T CA -0.737 61.424 62.100 0.102 0.000 1.001 229 T CB 1.483 70.309 68.868 -0.070 0.000 0.984 229 T HN 0.315 nan 8.240 nan 0.000 0.446 230 R N 2.348 123.093 120.500 0.408 0.000 2.538 230 R HA 0.519 4.859 4.340 -0.001 0.000 0.292 230 R C -0.933 175.712 176.300 0.575 0.000 1.008 230 R CA -0.686 55.722 56.100 0.513 0.000 0.896 230 R CB 2.092 32.732 30.300 0.566 0.000 1.187 230 R HN 0.405 nan 8.270 nan 0.000 0.440 231 V N 4.817 124.964 119.914 0.389 0.000 2.583 231 V HA 0.331 4.451 4.120 -0.001 0.000 0.287 231 V C -0.352 175.830 176.094 0.146 0.000 1.051 231 V CA -0.301 62.142 62.300 0.240 0.000 1.010 231 V CB 0.515 32.401 31.823 0.105 0.000 0.988 231 V HN 0.694 nan 8.190 nan 0.000 0.478 232 Y N 3.361 123.556 120.300 -0.174 0.000 2.536 232 Y HA 0.885 5.434 4.550 -0.001 0.000 0.347 232 Y C -1.065 174.757 175.900 -0.130 0.000 1.000 232 Y CA -1.576 56.222 58.100 -0.502 0.000 1.051 232 Y CB 1.419 39.082 38.460 -1.328 0.000 1.259 232 Y HN 0.381 nan 8.280 nan 0.000 0.468 233 L N 2.176 123.374 121.223 -0.042 0.000 2.341 233 L HA 0.980 5.320 4.340 -0.001 0.000 0.267 233 L C -0.004 176.904 176.870 0.063 0.000 1.009 233 L CA -1.068 53.754 54.840 -0.030 0.000 0.819 233 L CB 2.370 44.339 42.059 -0.149 0.000 1.323 233 L HN 1.040 nan 8.230 nan 0.000 0.425 234 G N 0.334 109.204 108.800 0.117 0.000 2.718 234 G HA2 0.624 4.584 3.960 -0.001 0.000 0.295 234 G HA3 0.624 4.584 3.960 -0.001 0.000 0.295 234 G C -1.544 173.360 174.900 0.006 0.000 1.421 234 G CA -0.519 44.650 45.100 0.115 0.000 0.902 234 G HN 0.167 nan 8.290 nan 0.000 0.501 235 F N 0.972 121.070 119.950 0.246 0.000 2.429 235 F HA 0.631 5.158 4.527 -0.000 0.000 0.348 235 F C 0.762 176.567 175.800 0.008 0.000 1.109 235 F CA -0.396 57.696 58.000 0.153 0.000 1.232 235 F CB 1.600 40.724 39.000 0.207 0.000 1.157 235 F HN 0.093 nan 8.300 nan 0.000 0.564 236 M N 3.246 122.928 119.600 0.137 0.000 2.106 236 M HA 0.081 4.561 4.480 -0.001 0.000 0.241 236 M C 0.683 176.906 176.300 -0.128 0.000 0.946 236 M CA -0.410 54.794 55.300 -0.159 0.000 1.024 236 M CB 0.899 33.301 32.600 -0.331 0.000 2.191 236 M HN 0.769 nan 8.290 nan 0.000 0.429 237 T N -1.484 113.000 114.554 -0.115 0.000 2.996 237 T HA -0.060 4.290 4.350 -0.001 0.000 0.271 237 T C 1.062 175.718 174.700 -0.073 0.000 1.126 237 T CA 1.929 63.990 62.100 -0.063 0.000 1.103 237 T CB -0.665 68.171 68.868 -0.053 0.000 0.870 237 T HN 0.645 nan 8.240 nan 0.000 0.528 238 T N -3.064 111.397 114.554 -0.156 0.000 3.111 238 T HA 0.343 4.692 4.350 -0.001 0.000 0.284 238 T C -0.247 174.464 174.700 0.019 0.000 0.983 238 T CA -0.791 61.268 62.100 -0.068 0.000 0.900 238 T CB -0.070 68.754 68.868 -0.074 0.000 1.132 238 T HN 0.198 nan 8.240 nan 0.000 0.531 239 Y N 2.162 122.306 120.300 -0.260 0.000 2.354 239 Y HA 0.511 5.061 4.550 -0.000 0.000 0.322 239 Y C -2.483 173.297 175.900 -0.200 0.000 1.253 239 Y CA -3.564 54.286 58.100 -0.416 0.000 1.272 239 Y CB 0.586 38.434 38.460 -1.021 0.000 1.255 239 Y HN -0.050 nan 8.280 nan 0.000 0.500 240 P HA -0.039 nan 4.420 nan 0.000 0.260 240 P C 0.472 177.815 177.300 0.073 0.000 1.185 240 P CA 1.904 64.768 63.100 -0.394 0.000 0.763 240 P CB 0.480 31.833 31.700 -0.578 0.000 0.776 241 S N 2.449 118.222 115.700 0.120 0.000 2.105 241 S HA -0.238 4.231 4.470 -0.001 0.000 0.242 241 S C 1.563 176.189 174.600 0.044 0.000 1.128 241 S CA 1.779 60.035 58.200 0.093 0.000 1.482 241 S CB -2.562 60.607 63.200 -0.052 0.000 1.865 241 S HN 1.097 nan 8.310 nan 0.000 0.577 242 G N 1.587 110.462 108.800 0.125 0.000 2.184 242 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.264 242 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.264 242 G C 0.040 175.046 174.900 0.177 0.000 0.975 242 G CA 0.875 46.059 45.100 0.139 0.000 0.642 242 G HN 1.628 nan 8.290 nan 0.000 0.536 243 M N 1.160 120.842 119.600 0.136 0.000 2.055 243 M HA 0.561 5.040 4.480 -0.001 0.000 0.346 243 M C -0.563 175.811 176.300 0.123 0.000 1.074 243 M CA -0.980 54.352 55.300 0.053 0.000 1.009 243 M CB 0.416 32.983 32.600 -0.056 0.000 1.423 243 M HN 0.271 nan 8.290 nan 0.000 0.410 244 W N 3.814 125.017 121.300 -0.161 0.000 2.551 244 W HA 0.539 5.199 4.660 0.000 0.000 0.330 244 W C -0.569 175.711 176.519 -0.399 0.000 1.063 244 W CA -0.551 56.647 57.345 -0.245 0.000 1.222 244 W CB 2.089 31.443 29.460 -0.178 0.000 1.349 244 W HN 0.688 nan 8.180 nan 0.000 0.536 245 S N 3.741 118.951 115.700 -0.817 0.000 2.578 245 S HA 0.723 5.193 4.470 -0.001 0.000 0.301 245 S C -1.493 172.601 174.600 -0.842 0.000 1.091 245 S CA -0.437 57.393 58.200 -0.617 0.000 1.032 245 S CB 2.053 65.038 63.200 -0.359 0.000 1.064 245 S HN 0.393 nan 8.310 nan 0.000 0.508 246 Y N -0.501 119.533 120.300 -0.443 0.000 2.553 246 Y HA 0.571 5.120 4.550 -0.001 0.000 0.347 246 Y C -0.015 175.637 175.900 -0.413 0.000 1.019 246 Y CA -0.947 56.830 58.100 -0.539 0.000 1.032 246 Y CB 2.577 40.311 38.460 -1.210 0.000 1.284 246 Y HN 0.668 nan 8.280 nan 0.000 0.466 247 T N 3.205 117.803 114.554 0.074 0.000 2.815 247 T HA 0.319 4.669 4.350 -0.001 0.000 0.289 247 T C -1.272 173.677 174.700 0.415 0.000 1.000 247 T CA -0.511 61.734 62.100 0.242 0.000 0.958 247 T CB 0.135 69.108 68.868 0.175 0.000 0.944 247 T HN 0.416 nan 8.240 nan 0.000 0.442 248 F N 3.468 123.707 119.950 0.483 0.000 2.384 248 F HA 0.698 5.225 4.527 -0.001 0.000 0.338 248 F C -0.039 175.910 175.800 0.249 0.000 1.103 248 F CA -0.589 57.669 58.000 0.431 0.000 1.157 248 F CB 0.424 39.717 39.000 0.489 0.000 1.167 248 F HN 0.633 nan 8.300 nan 0.000 0.529 249 A N 3.685 125.988 122.820 -0.861 0.000 2.572 249 A HA 0.794 5.114 4.320 -0.001 0.000 0.295 249 A C -1.061 175.983 177.584 -0.899 0.000 1.072 249 A CA 0.051 51.606 52.037 -0.804 0.000 0.691 249 A CB 1.436 19.754 19.000 -1.137 0.000 1.291 249 A HN 1.292 nan 8.150 nan 0.000 0.404 250 S N 0.193 115.728 115.700 -0.275 0.000 2.672 250 S HA 0.532 5.002 4.470 -0.001 0.000 0.271 250 S C -0.432 174.321 174.600 0.254 0.000 1.171 250 S CA -0.527 57.686 58.200 0.023 0.000 0.817 250 S CB 0.989 64.214 63.200 0.041 0.000 1.150 250 S HN 0.586 nan 8.310 nan 0.000 0.478 251 K N -0.129 120.371 120.400 0.166 0.000 2.372 251 K HA 0.406 4.726 4.320 -0.001 0.000 0.200 251 K C 1.031 177.696 176.600 0.109 0.000 1.022 251 K CA 0.437 56.800 56.287 0.128 0.000 1.125 251 K CB 0.623 33.118 32.500 -0.008 0.000 0.855 251 K HN 0.858 nan 8.250 nan 0.000 0.524 252 G N 0.808 109.682 108.800 0.122 0.000 3.845 252 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.198 252 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.198 252 G C -0.028 174.945 174.900 0.121 0.000 0.890 252 G CA -0.673 44.489 45.100 0.103 0.000 0.885 252 G HN 0.061 nan 8.290 nan 0.000 0.407 253 I N 3.068 123.730 120.570 0.153 0.000 2.662 253 I HA 0.115 4.285 4.170 -0.001 0.000 0.285 253 I C -0.224 176.040 176.117 0.245 0.000 1.161 253 I CA 0.195 61.604 61.300 0.182 0.000 1.415 253 I CB 0.677 38.812 38.000 0.224 0.000 1.385 253 I HN 0.121 nan 8.210 nan 0.000 0.552 254 D N 9.941 130.421 120.400 0.133 0.000 2.264 254 D HA 0.145 4.785 4.640 -0.001 0.000 0.250 254 D C -1.514 174.752 176.300 -0.056 0.000 1.113 254 D CA -1.766 52.278 54.000 0.073 0.000 0.871 254 D CB 2.024 42.839 40.800 0.026 0.000 1.167 254 D HN 0.293 nan 8.370 nan 0.000 0.447 255 P HA -0.101 nan 4.420 nan 0.000 0.225 255 P C 1.261 178.301 177.300 -0.435 0.000 1.148 255 P CA 0.626 63.347 63.100 -0.632 0.000 0.779 255 P CB 0.734 31.689 31.700 -1.241 0.000 0.780 256 I N -0.253 120.127 120.570 -0.317 0.000 3.136 256 I HA 0.070 4.239 4.170 -0.001 0.000 0.262 256 I C 2.257 178.366 176.117 -0.014 0.000 1.132 256 I CA 0.650 61.855 61.300 -0.158 0.000 1.450 256 I CB -1.096 36.801 38.000 -0.173 0.000 1.315 256 I HN -0.071 nan 8.210 nan 0.000 0.460 257 K N 0.892 121.276 120.400 -0.027 0.000 2.147 257 K HA -0.128 4.192 4.320 -0.001 0.000 0.205 257 K C 0.526 177.137 176.600 0.019 0.000 1.049 257 K CA 1.159 57.448 56.287 0.004 0.000 0.936 257 K CB 0.056 32.557 32.500 0.002 0.000 0.722 257 K HN 0.293 nan 8.250 nan 0.000 0.446 258 D N -0.212 120.204 120.400 0.028 0.000 2.388 258 D HA 0.019 4.659 4.640 -0.001 0.000 0.221 258 D C -0.594 175.744 176.300 0.063 0.000 1.133 258 D CA -0.093 53.928 54.000 0.034 0.000 0.831 258 D CB 0.042 40.867 40.800 0.040 0.000 0.962 258 D HN -0.016 nan 8.370 nan 0.000 0.502 259 F N 2.150 122.030 119.950 -0.117 0.000 2.410 259 F HA 0.243 4.770 4.527 -0.001 0.000 0.348 259 F C 0.060 175.770 175.800 -0.150 0.000 1.106 259 F CA -1.053 56.837 58.000 -0.185 0.000 1.163 259 F CB 0.993 39.821 39.000 -0.287 0.000 1.129 259 F HN -0.308 nan 8.300 nan 0.000 0.516 260 D N 8.292 128.206 120.400 -0.811 0.000 2.472 260 D HA 0.365 5.005 4.640 -0.001 0.000 0.234 260 D C -2.100 173.555 176.300 -1.075 0.000 1.088 260 D CA -2.527 51.061 54.000 -0.686 0.000 0.882 260 D CB 1.684 42.291 40.800 -0.323 0.000 1.037 260 D HN 0.218 nan 8.370 nan 0.000 0.520 261 P HA -0.123 nan 4.420 nan 0.000 0.218 261 P C 1.060 178.104 177.300 -0.426 0.000 1.148 261 P CA 0.758 63.411 63.100 -0.746 0.000 0.822 261 P CB 0.447 31.935 31.700 -0.354 0.000 0.784 262 E N 0.038 120.049 120.200 -0.315 0.000 2.153 262 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 262 E C 1.723 178.241 176.600 -0.137 0.000 0.988 262 E CA 1.116 57.409 56.400 -0.178 0.000 0.811 262 E CB -0.377 29.249 29.700 -0.123 0.000 0.746 262 E HN 0.394 nan 8.360 nan 0.000 0.466 263 K N 0.276 120.571 120.400 -0.176 0.000 2.097 263 K HA -0.075 4.244 4.320 -0.001 0.000 0.206 263 K C 2.195 178.747 176.600 -0.080 0.000 1.049 263 K CA 1.101 57.371 56.287 -0.028 0.000 0.933 263 K CB 0.014 32.551 32.500 0.062 0.000 0.717 263 K HN -0.037 nan 8.250 nan 0.000 0.442 264 V N 0.965 120.644 119.914 -0.391 0.000 2.407 264 V HA -0.146 3.973 4.120 -0.001 0.000 0.245 264 V C 2.309 178.319 176.094 -0.140 0.000 1.041 264 V CA 1.344 63.334 62.300 -0.517 0.000 1.040 264 V CB -0.432 31.061 31.823 -0.551 0.000 0.671 264 V HN 0.265 nan 8.190 nan 0.000 0.455 265 R N 0.563 120.992 120.500 -0.117 0.000 2.096 265 R HA -0.136 4.203 4.340 -0.001 0.000 0.235 265 R C 1.938 178.252 176.300 0.023 0.000 1.127 265 R CA 1.417 57.491 56.100 -0.043 0.000 0.968 265 R CB -0.036 30.225 30.300 -0.064 0.000 0.861 265 R HN 0.445 nan 8.270 nan 0.000 0.440 266 K N -0.429 119.999 120.400 0.046 0.000 2.417 266 K HA 0.010 4.330 4.320 -0.001 0.000 0.196 266 K C -0.167 176.535 176.600 0.169 0.000 1.023 266 K CA -0.428 55.907 56.287 0.081 0.000 1.122 266 K CB 0.143 32.678 32.500 0.058 0.000 0.850 266 K HN -0.018 nan 8.250 nan 0.000 0.521 267 F N 3.618 123.590 119.950 0.037 0.000 2.608 267 F HA -0.069 4.457 4.527 -0.000 0.000 0.380 267 F C 1.056 176.877 175.800 0.036 0.000 1.083 267 F CA -0.550 57.500 58.000 0.085 0.000 1.266 267 F CB 0.449 39.545 39.000 0.161 0.000 1.076 267 F HN 0.155 nan 8.300 nan 0.000 0.574 268 N N 3.159 121.621 118.700 -0.397 0.000 2.314 268 N HA 0.012 4.752 4.740 -0.001 0.000 0.200 268 N C -0.611 174.624 175.510 -0.459 0.000 1.135 268 N CA 0.199 53.042 53.050 -0.344 0.000 0.835 268 N CB -0.123 38.222 38.487 -0.237 0.000 0.989 268 N HN 0.259 nan 8.380 nan 0.000 0.478 269 K N 0.293 120.231 120.400 -0.769 0.000 2.350 269 K HA 0.244 4.563 4.320 -0.001 0.000 0.241 269 K C -0.513 176.024 176.600 -0.105 0.000 0.994 269 K CA -0.667 55.343 56.287 -0.461 0.000 0.839 269 K CB 1.840 33.986 32.500 -0.591 0.000 1.244 269 K HN 0.188 nan 8.250 nan 0.000 0.443 270 E N 1.737 121.930 120.200 -0.011 0.000 2.344 270 E HA 0.184 4.533 4.350 -0.001 0.000 0.270 270 E C -0.977 175.718 176.600 0.157 0.000 1.021 270 E CA -0.131 56.307 56.400 0.062 0.000 0.887 270 E CB 0.460 30.174 29.700 0.025 0.000 0.997 270 E HN 0.302 nan 8.360 nan 0.000 0.429 271 L N 5.200 126.524 121.223 0.169 0.000 2.406 271 L HA 0.309 4.649 4.340 -0.001 0.000 0.272 271 L C 0.542 177.511 176.870 0.165 0.000 0.980 271 L CA -0.562 54.413 54.840 0.227 0.000 0.831 271 L CB 1.755 43.981 42.059 0.277 0.000 1.253 271 L HN 0.591 nan 8.230 nan 0.000 0.406 272 K N 1.598 122.096 120.400 0.163 0.000 2.361 272 K HA 0.052 4.371 4.320 -0.001 0.000 0.194 272 K C 0.320 177.095 176.600 0.292 0.000 1.032 272 K CA 0.598 56.887 56.287 0.004 0.000 1.048 272 K CB 0.746 32.908 32.500 -0.562 0.000 0.842 272 K HN 0.513 nan 8.250 nan 0.000 0.526 273 Y N -0.829 119.697 120.300 0.376 0.000 3.011 273 Y HA 0.137 4.687 4.550 -0.001 0.000 0.231 273 Y C -0.143 175.940 175.900 0.304 0.000 0.983 273 Y CA -0.802 57.546 58.100 0.414 0.000 1.429 273 Y CB 0.215 38.975 38.460 0.501 0.000 1.491 273 Y HN -0.102 nan 8.280 nan 0.000 0.444 274 Y N 4.230 124.848 120.300 0.529 0.000 2.610 274 Y HA 0.254 4.804 4.550 -0.001 0.000 0.332 274 Y C -0.365 175.626 175.900 0.152 0.000 1.201 274 Y CA 0.598 58.907 58.100 0.348 0.000 1.465 274 Y CB 0.063 38.741 38.460 0.363 0.000 1.283 274 Y HN 0.503 nan 8.280 nan 0.000 0.563 275 N N 1.788 120.190 118.700 -0.497 0.000 3.020 275 N HA 0.115 4.854 4.740 -0.001 0.000 0.248 275 N C -0.026 175.169 175.510 -0.525 0.000 1.480 275 N CA -0.302 52.511 53.050 -0.395 0.000 0.874 275 N CB 0.365 38.761 38.487 -0.152 0.000 1.433 275 N HN 0.505 nan 8.380 nan 0.000 0.530 276 E N 0.098 120.149 120.200 -0.247 0.000 2.110 276 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 276 E C 0.317 176.910 176.600 -0.011 0.000 0.988 276 E CA 1.663 58.041 56.400 -0.038 0.000 0.804 276 E CB -0.310 29.397 29.700 0.012 0.000 0.745 276 E HN 0.707 nan 8.360 nan 0.000 0.458 277 E N 1.018 121.184 120.200 -0.058 0.000 2.107 277 E HA -0.047 4.303 4.350 -0.001 0.000 0.191 277 E C 2.287 178.856 176.600 -0.050 0.000 0.982 277 E CA 0.934 57.316 56.400 -0.029 0.000 0.809 277 E CB -0.212 29.470 29.700 -0.030 0.000 0.756 277 E HN 0.092 nan 8.360 nan 0.000 0.459 278 V N 1.180 121.028 119.914 -0.111 0.000 2.515 278 V HA -0.251 3.869 4.120 -0.001 0.000 0.250 278 V C 2.306 178.344 176.094 -0.094 0.000 1.058 278 V CA 1.765 64.011 62.300 -0.088 0.000 1.064 278 V CB -0.551 31.209 31.823 -0.105 0.000 0.675 278 V HN 0.457 nan 8.190 nan 0.000 0.461 279 H N 0.270 119.135 119.070 -0.341 0.000 2.290 279 H HA -0.148 4.407 4.556 -0.001 0.000 0.298 279 H C 2.267 177.480 175.328 -0.190 0.000 1.087 279 H CA 2.471 58.303 56.048 -0.361 0.000 1.291 279 H CB -0.073 29.212 29.762 -0.795 0.000 1.369 279 H HN 0.267 nan 8.280 nan 0.000 0.492 280 V N 1.341 121.255 119.914 0.001 0.000 2.358 280 V HA -0.217 3.902 4.120 -0.001 0.000 0.246 280 V C 3.101 179.258 176.094 0.104 0.000 1.047 280 V CA 1.554 63.897 62.300 0.073 0.000 1.035 280 V CB -1.223 30.638 31.823 0.063 0.000 0.658 280 V HN 0.592 nan 8.190 nan 0.000 0.452 281 A N 0.801 123.651 122.820 0.049 0.000 1.972 281 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 281 A C 2.514 180.119 177.584 0.035 0.000 1.169 281 A CA 2.079 54.144 52.037 0.047 0.000 0.635 281 A CB -0.753 18.266 19.000 0.031 0.000 0.810 281 A HN 0.701 nan 8.150 nan 0.000 0.446 282 S N -1.104 114.590 115.700 -0.010 0.000 2.442 282 S HA -0.106 4.364 4.470 -0.001 0.000 0.236 282 S C 1.369 175.857 174.600 -0.187 0.000 1.007 282 S CA 1.228 59.371 58.200 -0.094 0.000 0.965 282 S CB -0.753 62.369 63.200 -0.130 0.000 0.773 282 S HN 0.411 nan 8.310 nan 0.000 0.504 283 F N 2.156 122.096 119.950 -0.016 0.000 2.797 283 F HA 0.470 4.996 4.527 -0.001 0.000 0.302 283 F C 1.476 177.281 175.800 0.009 0.000 1.130 283 F CA -0.024 57.983 58.000 0.013 0.000 1.387 283 F CB -0.243 38.732 39.000 -0.041 0.000 1.107 283 F HN 0.232 nan 8.300 nan 0.000 0.577 284 A N 1.794 124.680 122.820 0.110 0.000 2.347 284 A HA 0.518 4.838 4.320 -0.001 0.000 0.287 284 A C -0.273 177.315 177.584 0.005 0.000 1.199 284 A CA -0.272 51.801 52.037 0.061 0.000 0.851 284 A CB -0.298 18.730 19.000 0.047 0.000 1.118 284 A HN 0.254 nan 8.150 nan 0.000 0.525 285 L N 4.331 125.549 121.223 -0.009 0.000 2.295 285 L HA 0.391 4.730 4.340 -0.001 0.000 0.285 285 L C -2.173 174.642 176.870 -0.092 0.000 1.035 285 L CA -2.028 52.766 54.840 -0.078 0.000 0.806 285 L CB 1.462 43.468 42.059 -0.088 0.000 1.214 285 L HN 0.447 nan 8.230 nan 0.000 0.426 286 P HA 0.134 nan 4.420 nan 0.000 0.270 286 P C 0.114 177.351 177.300 -0.105 0.000 1.223 286 P CA -0.332 62.723 63.100 -0.074 0.000 0.785 286 P CB 0.592 32.275 31.700 -0.028 0.000 0.923 287 N N 0.717 119.430 118.700 0.021 0.000 2.094 287 N HA -0.189 4.551 4.740 -0.001 0.000 0.191 287 N C 1.446 176.981 175.510 0.041 0.000 1.023 287 N CA 1.382 54.454 53.050 0.036 0.000 0.857 287 N CB -0.927 37.607 38.487 0.079 0.000 1.013 287 N HN 0.568 nan 8.380 nan 0.000 0.426 288 F N -0.047 119.901 119.950 -0.003 0.000 2.216 288 F HA -0.008 4.519 4.527 -0.001 0.000 0.300 288 F C 1.875 177.675 175.800 0.001 0.000 1.085 288 F CA 0.605 58.604 58.000 -0.000 0.000 1.326 288 F CB -0.835 38.166 39.000 0.002 0.000 1.027 288 F HN -0.188 nan 8.300 nan 0.000 0.497 289 V N 1.045 120.473 119.914 -0.810 0.000 2.379 289 V HA -0.206 3.914 4.120 -0.001 0.000 0.245 289 V C 2.456 178.423 176.094 -0.212 0.000 1.044 289 V CA 2.047 64.002 62.300 -0.576 0.000 1.036 289 V CB -0.777 30.648 31.823 -0.663 0.000 0.664 289 V HN 0.302 nan 8.190 nan 0.000 0.453 290 K N 0.294 120.588 120.400 -0.176 0.000 2.097 290 K HA -0.224 4.095 4.320 -0.001 0.000 0.206 290 K C 2.254 178.817 176.600 -0.061 0.000 1.049 290 K CA 1.576 57.802 56.287 -0.100 0.000 0.933 290 K CB -0.204 32.258 32.500 -0.063 0.000 0.717 290 K HN 0.342 nan 8.250 nan 0.000 0.442 291 K N 1.078 121.462 120.400 -0.027 0.000 2.057 291 K HA -0.156 4.164 4.320 -0.001 0.000 0.206 291 K C 1.791 178.397 176.600 0.011 0.000 1.050 291 K CA 1.257 57.550 56.287 0.010 0.000 0.935 291 K CB 0.196 32.726 32.500 0.050 0.000 0.715 291 K HN 0.008 nan 8.250 nan 0.000 0.439 292 E N 0.680 120.892 120.200 0.021 0.000 2.153 292 E HA -0.146 4.204 4.350 -0.001 0.000 0.194 292 E C 1.817 178.410 176.600 -0.013 0.000 0.988 292 E CA 0.917 57.345 56.400 0.046 0.000 0.811 292 E CB 0.042 29.817 29.700 0.126 0.000 0.746 292 E HN 0.410 nan 8.360 nan 0.000 0.466 293 L N -0.748 120.422 121.223 -0.089 0.000 2.592 293 L HA 0.186 4.526 4.340 -0.001 0.000 0.227 293 L C 1.249 178.061 176.870 -0.097 0.000 1.127 293 L CA 0.374 55.086 54.840 -0.214 0.000 0.884 293 L CB 0.004 41.757 42.059 -0.511 0.000 1.065 293 L HN 0.175 nan 8.230 nan 0.000 0.457 294 G N 0.765 109.538 108.800 -0.044 0.000 2.143 294 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.248 294 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.248 294 G C 0.512 175.408 174.900 -0.006 0.000 0.991 294 G CA 0.069 45.164 45.100 -0.007 0.000 0.689 294 G HN 0.332 nan 8.290 nan 0.000 0.522 295 L N -0.360 120.844 121.223 -0.032 0.000 2.688 295 L HA 0.534 4.874 4.340 -0.001 0.000 0.234 295 L C 1.999 178.865 176.870 -0.007 0.000 1.192 295 L CA 0.488 55.317 54.840 -0.018 0.000 0.984 295 L CB -1.166 40.867 42.059 -0.044 0.000 1.232 295 L HN 1.100 nan 8.230 nan 0.000 0.465 296 M N 0.000 119.599 119.600 -0.002 0.000 2.572 296 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 296 M CA 0.000 55.304 55.300 0.006 0.000 0.988 296 M CB 0.000 32.607 32.600 0.011 0.000 1.302 296 M HN 0.000 nan 8.290 nan 0.000 0.411