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 2bka_1_A DATA FIRST_RESID 5 DATA SEQUENCE EALSKLREDF RMQNKSVFIL GASGETGRVL LKEILEQGLF SKVTLIGRRK DATA SEQUENCE LTFDEEAYKN VNQEVVDFEK LDDYASAFQG HDVGFCCLGT TRGKAGAEGF DATA SEQUENCE VRVDRDYVLK SAELAKAGGC KHFNLLSSKG ADKSSNFLYL QVKGEVEAKV DATA SEQUENCE EELKFDRYSV FRPGVLLCDR QESRPGEWLV RKFFGSLPDS WASGHSVPVV DATA SEQUENCE TVVRAMLNNV VRPRDKQMEL LENKAIHDLG KA 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.597 176.600 -0.006 0.000 1.382 5 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 5 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 6 A N 1.838 124.655 122.820 -0.005 0.000 1.929 6 A HA -0.020 4.301 4.320 0.001 0.000 0.216 6 A C 2.117 179.698 177.584 -0.005 0.000 1.176 6 A CA 1.493 53.528 52.037 -0.003 0.000 0.628 6 A CB -0.442 18.557 19.000 -0.002 0.000 0.816 6 A HN 0.211 nan 8.150 nan 0.000 0.444 7 L N -0.334 120.883 121.223 -0.010 0.000 2.093 7 L HA -0.051 4.289 4.340 0.001 0.000 0.208 7 L C 2.604 179.462 176.870 -0.019 0.000 1.085 7 L CA 2.255 57.085 54.840 -0.017 0.000 0.755 7 L CB -0.666 41.380 42.059 -0.022 0.000 0.904 7 L HN 0.352 nan 8.230 nan 0.000 0.435 8 S N -0.871 114.820 115.700 -0.015 0.000 2.382 8 S HA -0.238 4.233 4.470 0.001 0.000 0.228 8 S C 2.146 176.743 174.600 -0.006 0.000 1.027 8 S CA 1.574 59.766 58.200 -0.013 0.000 0.991 8 S CB -0.231 62.962 63.200 -0.011 0.000 0.823 8 S HN 0.440 nan 8.310 nan 0.000 0.469 9 K N 1.274 121.673 120.400 -0.002 0.000 2.057 9 K HA 0.106 4.427 4.320 0.001 0.000 0.206 9 K C 1.958 178.567 176.600 0.015 0.000 1.050 9 K CA 1.391 57.681 56.287 0.006 0.000 0.935 9 K CB -0.669 31.835 32.500 0.005 0.000 0.715 9 K HN 0.439 nan 8.250 nan 0.000 0.439 10 L N 0.239 121.469 121.223 0.011 0.000 2.046 10 L HA -0.150 4.191 4.340 0.001 0.000 0.208 10 L C 2.546 179.440 176.870 0.040 0.000 1.077 10 L CA 1.446 56.301 54.840 0.024 0.000 0.747 10 L CB -0.376 41.685 42.059 0.003 0.000 0.896 10 L HN 0.185 nan 8.230 nan 0.000 0.432 11 R N 0.021 120.525 120.500 0.005 0.000 2.081 11 R HA -0.157 4.183 4.340 0.001 0.000 0.235 11 R C 2.171 178.504 176.300 0.055 0.000 1.131 11 R CA 1.383 57.487 56.100 0.007 0.000 0.960 11 R CB -0.287 29.993 30.300 -0.033 0.000 0.856 11 R HN 0.478 nan 8.270 nan 0.000 0.436 12 E N 0.606 120.825 120.200 0.032 0.000 2.051 12 E HA -0.183 4.167 4.350 0.001 0.000 0.192 12 E C 1.568 178.190 176.600 0.037 0.000 0.991 12 E CA 1.248 57.664 56.400 0.026 0.000 0.799 12 E CB -0.070 29.637 29.700 0.012 0.000 0.748 12 E HN 0.292 nan 8.360 nan 0.000 0.449 13 D N 0.321 120.751 120.400 0.049 0.000 2.123 13 D HA -0.168 4.473 4.640 0.001 0.000 0.196 13 D C 1.636 177.970 176.300 0.057 0.000 0.992 13 D CA 0.805 54.832 54.000 0.045 0.000 0.833 13 D CB -0.350 40.482 40.800 0.053 0.000 0.954 13 D HN 0.083 nan 8.370 nan 0.000 0.455 14 F N 1.613 121.527 119.950 -0.059 0.000 2.146 14 F HA -0.091 4.437 4.527 0.001 0.000 0.298 14 F C 2.285 178.019 175.800 -0.110 0.000 1.096 14 F CA 1.249 59.196 58.000 -0.088 0.000 1.275 14 F CB 0.103 39.027 39.000 -0.126 0.000 1.008 14 F HN -0.192 nan 8.300 nan 0.000 0.480 15 R N -0.696 119.829 120.500 0.042 0.000 2.120 15 R HA -0.145 4.195 4.340 0.001 0.000 0.234 15 R C 1.927 178.172 176.300 -0.093 0.000 1.123 15 R CA 1.352 57.426 56.100 -0.043 0.000 0.975 15 R CB -0.356 29.944 30.300 0.000 0.000 0.866 15 R HN 0.288 nan 8.270 nan 0.000 0.446 16 M N 0.586 120.143 119.600 -0.071 0.000 2.557 16 M HA -0.088 4.393 4.480 0.001 0.000 0.259 16 M C 1.445 177.684 176.300 -0.102 0.000 1.086 16 M CA 1.391 56.652 55.300 -0.066 0.000 1.096 16 M CB -0.394 32.184 32.600 -0.038 0.000 1.424 16 M HN 0.157 nan 8.290 nan 0.000 0.488 17 Q N -0.077 119.611 119.800 -0.186 0.000 2.451 17 Q HA -0.021 4.319 4.340 0.001 0.000 0.206 17 Q C 0.159 176.044 176.000 -0.191 0.000 0.947 17 Q CA -0.149 55.527 55.803 -0.212 0.000 0.937 17 Q CB -0.131 28.408 28.738 -0.331 0.000 1.025 17 Q HN 0.479 nan 8.270 nan 0.000 0.511 18 N N 1.363 119.959 118.700 -0.174 0.000 2.714 18 N HA -0.140 4.600 4.740 0.001 0.000 0.253 18 N C -1.432 174.042 175.510 -0.059 0.000 1.024 18 N CA 0.482 53.479 53.050 -0.089 0.000 0.726 18 N CB -0.355 38.105 38.487 -0.044 0.000 0.908 18 N HN -0.007 nan 8.380 nan 0.000 0.542 19 K N 0.214 120.545 120.400 -0.116 0.000 2.144 19 K HA 0.425 4.745 4.320 0.001 0.000 0.270 19 K C 0.466 177.281 176.600 0.358 0.000 1.005 19 K CA -0.353 55.970 56.287 0.059 0.000 0.932 19 K CB 1.228 33.681 32.500 -0.079 0.000 1.021 19 K HN 0.455 nan 8.250 nan 0.000 0.462 20 S N -0.381 115.522 115.700 0.338 0.000 2.593 20 S HA 0.632 5.102 4.470 0.001 0.000 0.297 20 S C -0.406 174.286 174.600 0.152 0.000 1.112 20 S CA -0.855 57.521 58.200 0.293 0.000 1.043 20 S CB 1.850 65.196 63.200 0.242 0.000 1.054 20 S HN 0.332 nan 8.310 nan 0.000 0.516 21 V N 2.726 122.550 119.914 -0.150 0.000 2.925 21 V HA 0.853 4.974 4.120 0.001 0.000 0.311 21 V C -1.580 174.346 176.094 -0.280 0.000 1.104 21 V CA -1.209 60.809 62.300 -0.469 0.000 0.954 21 V CB 1.770 32.770 31.823 -1.371 0.000 1.022 21 V HN 1.001 nan 8.190 nan 0.000 0.427 22 F N 5.106 124.832 119.950 -0.373 0.000 2.546 22 F HA 0.888 5.415 4.527 0.001 0.000 0.320 22 F C -1.046 174.628 175.800 -0.209 0.000 1.076 22 F CA -1.085 56.647 58.000 -0.446 0.000 0.928 22 F CB 1.559 40.085 39.000 -0.789 0.000 1.189 22 F HN 0.341 nan 8.300 nan 0.000 0.465 23 I N 3.873 124.455 120.570 0.019 0.000 2.533 23 I HA 0.403 4.573 4.170 0.001 0.000 0.290 23 I C -1.160 175.056 176.117 0.165 0.000 1.056 23 I CA -0.766 60.538 61.300 0.006 0.000 1.057 23 I CB 2.225 40.190 38.000 -0.059 0.000 1.240 23 I HN 0.584 nan 8.210 nan 0.000 0.423 24 L N 4.986 126.328 121.223 0.199 0.000 2.317 24 L HA 0.652 4.993 4.340 0.001 0.000 0.281 24 L C 0.903 177.861 176.870 0.147 0.000 1.024 24 L CA -0.288 54.703 54.840 0.252 0.000 0.810 24 L CB 1.680 43.962 42.059 0.373 0.000 1.240 24 L HN 0.936 nan 8.230 nan 0.000 0.427 25 G N 1.850 110.732 108.800 0.136 0.000 2.132 25 G HA2 -0.267 3.694 3.960 0.001 0.000 0.228 25 G HA3 -0.267 3.694 3.960 0.001 0.000 0.228 25 G C 0.841 175.778 174.900 0.062 0.000 1.000 25 G CA 0.310 45.461 45.100 0.085 0.000 0.693 25 G HN 0.859 nan 8.290 nan 0.000 0.515 26 A N 0.352 123.218 122.820 0.076 0.000 2.070 26 A HA 0.258 4.578 4.320 0.001 0.000 0.220 26 A C 2.558 180.200 177.584 0.096 0.000 1.159 26 A CA 2.459 54.542 52.037 0.076 0.000 0.656 26 A CB -0.482 18.584 19.000 0.109 0.000 0.800 26 A HN 1.748 nan 8.150 nan 0.000 0.453 27 S N -0.580 115.169 115.700 0.083 0.000 2.496 27 S HA 0.265 4.736 4.470 0.001 0.000 0.224 27 S C 1.212 175.836 174.600 0.040 0.000 0.996 27 S CA 0.354 58.589 58.200 0.058 0.000 0.927 27 S CB -0.645 62.576 63.200 0.036 0.000 0.774 27 S HN 0.650 nan 8.310 nan 0.000 0.524 28 G N 0.908 109.732 108.800 0.040 0.000 2.651 28 G HA2 0.330 4.291 3.960 0.001 0.000 0.260 28 G HA3 0.330 4.291 3.960 0.001 0.000 0.260 28 G C 0.542 175.453 174.900 0.019 0.000 1.216 28 G CA -0.443 44.675 45.100 0.028 0.000 0.913 28 G HN 0.162 nan 8.290 nan 0.000 0.535 29 E N -0.212 119.995 120.200 0.012 0.000 2.106 29 E HA -0.090 4.260 4.350 0.001 0.000 0.192 29 E C 2.716 179.309 176.600 -0.012 0.000 0.984 29 E CA 1.550 57.952 56.400 0.003 0.000 0.806 29 E CB -0.519 29.182 29.700 0.002 0.000 0.750 29 E HN 0.462 nan 8.360 nan 0.000 0.458 30 T N 0.267 114.810 114.554 -0.019 0.000 2.812 30 T HA -0.044 4.307 4.350 0.001 0.000 0.264 30 T C 1.925 176.584 174.700 -0.069 0.000 1.042 30 T CA 1.247 63.317 62.100 -0.050 0.000 1.140 30 T CB -0.499 68.338 68.868 -0.052 0.000 0.870 30 T HN 0.341 nan 8.240 nan 0.000 0.445 31 G N 2.366 111.140 108.800 -0.043 0.000 2.442 31 G HA2 -0.275 3.685 3.960 0.001 0.000 0.219 31 G HA3 -0.275 3.685 3.960 0.001 0.000 0.219 31 G C 1.642 176.522 174.900 -0.032 0.000 1.141 31 G CA 0.961 46.031 45.100 -0.049 0.000 0.763 31 G HN 0.621 nan 8.290 nan 0.000 0.554 32 R N -0.137 120.367 120.500 0.007 0.000 2.115 32 R HA 0.116 4.457 4.340 0.001 0.000 0.226 32 R C 2.117 178.426 176.300 0.016 0.000 1.100 32 R CA 1.212 57.341 56.100 0.048 0.000 0.980 32 R CB -0.629 29.713 30.300 0.070 0.000 0.875 32 R HN 0.206 nan 8.270 nan 0.000 0.445 33 V N 1.630 121.527 119.914 -0.029 0.000 2.453 33 V HA -0.169 3.951 4.120 0.001 0.000 0.247 33 V C 2.298 178.326 176.094 -0.110 0.000 1.048 33 V CA 1.269 63.536 62.300 -0.054 0.000 1.049 33 V CB -0.421 31.363 31.823 -0.065 0.000 0.672 33 V HN 0.264 nan 8.190 nan 0.000 0.457 34 L N 0.039 121.165 121.223 -0.161 0.000 2.017 34 L HA -0.136 4.204 4.340 0.001 0.000 0.208 34 L C 2.204 178.928 176.870 -0.243 0.000 1.073 34 L CA 2.002 56.679 54.840 -0.271 0.000 0.745 34 L CB -0.692 41.139 42.059 -0.378 0.000 0.894 34 L HN 0.296 nan 8.230 nan 0.000 0.432 35 L N -0.037 121.088 121.223 -0.164 0.000 2.017 35 L HA -0.216 4.124 4.340 0.001 0.000 0.208 35 L C 2.577 179.354 176.870 -0.156 0.000 1.073 35 L CA 2.246 56.999 54.840 -0.145 0.000 0.745 35 L CB -0.941 41.092 42.059 -0.045 0.000 0.894 35 L HN 0.438 nan 8.230 nan 0.000 0.432 36 K N -0.775 119.580 120.400 -0.075 0.000 2.032 36 K HA -0.198 4.123 4.320 0.001 0.000 0.209 36 K C 1.971 178.498 176.600 -0.121 0.000 1.048 36 K CA 1.697 57.941 56.287 -0.071 0.000 0.927 36 K CB -0.136 32.379 32.500 0.026 0.000 0.712 36 K HN 0.391 nan 8.250 nan 0.000 0.441 37 E N 0.607 120.736 120.200 -0.118 0.000 2.106 37 E HA -0.168 4.183 4.350 0.001 0.000 0.192 37 E C 2.114 178.642 176.600 -0.121 0.000 0.984 37 E CA 0.993 57.322 56.400 -0.119 0.000 0.806 37 E CB -0.097 29.522 29.700 -0.135 0.000 0.750 37 E HN 0.451 nan 8.360 nan 0.000 0.458 38 I N 0.880 121.368 120.570 -0.136 0.000 2.286 38 I HA -0.275 3.896 4.170 0.001 0.000 0.248 38 I C 2.362 178.441 176.117 -0.064 0.000 1.115 38 I CA 0.880 62.142 61.300 -0.064 0.000 1.392 38 I CB -0.109 37.853 38.000 -0.064 0.000 1.065 38 I HN 0.070 nan 8.210 nan 0.000 0.418 39 L N -0.088 121.041 121.223 -0.157 0.000 2.072 39 L HA -0.160 4.181 4.340 0.001 0.000 0.205 39 L C 2.384 179.171 176.870 -0.138 0.000 1.079 39 L CA 1.255 55.978 54.840 -0.195 0.000 0.752 39 L CB -0.563 41.260 42.059 -0.393 0.000 0.906 39 L HN 0.219 nan 8.230 nan 0.000 0.436 40 E N -0.073 120.053 120.200 -0.124 0.000 2.150 40 E HA -0.230 4.121 4.350 0.001 0.000 0.193 40 E C 2.075 178.635 176.600 -0.066 0.000 0.985 40 E CA 0.978 57.326 56.400 -0.086 0.000 0.814 40 E CB 0.010 29.667 29.700 -0.073 0.000 0.752 40 E HN 0.568 nan 8.360 nan 0.000 0.466 41 Q N -0.611 119.149 119.800 -0.066 0.000 2.398 41 Q HA 0.067 4.407 4.340 0.001 0.000 0.204 41 Q C 0.883 176.858 176.000 -0.043 0.000 0.932 41 Q CA 0.381 56.150 55.803 -0.057 0.000 0.916 41 Q CB 0.744 29.439 28.738 -0.071 0.000 1.024 41 Q HN 0.332 nan 8.270 nan 0.000 0.504 42 G N 1.705 110.485 108.800 -0.033 0.000 2.356 42 G HA2 -0.267 3.693 3.960 0.001 0.000 0.296 42 G HA3 -0.267 3.693 3.960 0.001 0.000 0.296 42 G C 0.474 175.372 174.900 -0.002 0.000 1.022 42 G CA 0.255 45.349 45.100 -0.011 0.000 0.961 42 G HN 0.339 nan 8.290 nan 0.000 0.510 43 L N -2.203 119.011 121.223 -0.014 0.000 2.313 43 L HA 0.296 4.637 4.340 0.001 0.000 0.214 43 L C 1.056 177.784 176.870 -0.237 0.000 1.119 43 L CA 0.600 55.366 54.840 -0.123 0.000 0.809 43 L CB -0.044 41.819 42.059 -0.327 0.000 0.933 43 L HN 0.300 nan 8.230 nan 0.000 0.449 44 F N -1.549 118.489 119.950 0.146 0.000 2.522 44 F HA 0.181 4.708 4.527 0.001 0.000 0.324 44 F C 1.292 177.121 175.800 0.047 0.000 1.077 44 F CA -0.671 57.400 58.000 0.119 0.000 0.944 44 F CB 1.656 40.732 39.000 0.126 0.000 1.175 44 F HN -0.248 nan 8.300 nan 0.000 0.468 45 S N 0.066 115.897 115.700 0.218 0.000 2.528 45 S HA 0.139 4.610 4.470 0.001 0.000 0.219 45 S C 0.220 174.891 174.600 0.119 0.000 0.985 45 S CA 0.039 58.310 58.200 0.119 0.000 0.914 45 S CB -0.023 63.218 63.200 0.068 0.000 0.776 45 S HN 0.614 nan 8.310 nan 0.000 0.526 46 K N 0.547 121.046 120.400 0.165 0.000 2.535 46 K HA 0.559 4.879 4.320 0.001 0.000 0.251 46 K C -2.178 174.482 176.600 0.099 0.000 0.942 46 K CA -0.592 55.765 56.287 0.118 0.000 0.798 46 K CB 2.357 34.929 32.500 0.121 0.000 1.267 46 K HN 0.031 nan 8.250 nan 0.000 0.434 47 V N 2.809 122.748 119.914 0.043 0.000 2.483 47 V HA 0.456 4.577 4.120 0.001 0.000 0.297 47 V C -0.776 175.312 176.094 -0.010 0.000 1.027 47 V CA -0.593 61.691 62.300 -0.028 0.000 0.855 47 V CB 1.899 33.683 31.823 -0.065 0.000 0.995 47 V HN 0.846 nan 8.190 nan 0.000 0.424 48 T N 6.275 120.809 114.554 -0.034 0.000 2.848 48 T HA 0.652 5.003 4.350 0.001 0.000 0.285 48 T C -0.517 174.158 174.700 -0.042 0.000 0.995 48 T CA -0.399 61.689 62.100 -0.020 0.000 0.970 48 T CB 1.201 70.069 68.868 0.001 0.000 0.976 48 T HN 0.361 nan 8.240 nan 0.000 0.441 49 L N 3.819 125.041 121.223 -0.002 0.000 2.309 49 L HA 0.652 4.992 4.340 0.001 0.000 0.282 49 L C -0.470 176.386 176.870 -0.022 0.000 1.036 49 L CA -0.950 53.904 54.840 0.023 0.000 0.806 49 L CB 1.262 43.376 42.059 0.091 0.000 1.220 49 L HN 0.494 nan 8.230 nan 0.000 0.429 50 I N 1.998 122.555 120.570 -0.021 0.000 2.418 50 I HA 0.748 4.918 4.170 0.001 0.000 0.287 50 I C 0.252 176.387 176.117 0.029 0.000 1.008 50 I CA -0.222 61.009 61.300 -0.115 0.000 1.104 50 I CB 1.919 39.722 38.000 -0.329 0.000 1.264 50 I HN 0.755 nan 8.210 nan 0.000 0.438 51 G N 4.500 113.284 108.800 -0.028 0.000 2.550 51 G HA2 0.271 4.231 3.960 0.001 0.000 0.293 51 G HA3 0.271 4.231 3.960 0.001 0.000 0.293 51 G C -0.002 174.908 174.900 0.015 0.000 1.402 51 G CA -0.813 44.367 45.100 0.133 0.000 0.784 51 G HN 0.691 nan 8.290 nan 0.000 0.482 52 R N -0.885 119.723 120.500 0.180 0.000 2.276 52 R HA 0.191 4.531 4.340 0.001 0.000 0.203 52 R C 0.852 177.153 176.300 0.002 0.000 1.017 52 R CA 0.697 56.839 56.100 0.070 0.000 1.010 52 R CB -0.103 30.308 30.300 0.186 0.000 0.900 52 R HN 0.545 nan 8.270 nan 0.000 0.469 53 R N -0.044 120.459 120.500 0.005 0.000 2.680 53 R HA 0.324 4.664 4.340 0.001 0.000 0.269 53 R C -1.656 174.628 176.300 -0.026 0.000 1.026 53 R CA -1.132 54.959 56.100 -0.016 0.000 0.889 53 R CB 1.021 31.316 30.300 -0.009 0.000 1.241 53 R HN -0.096 nan 8.270 nan 0.000 0.463 54 K N 2.456 122.833 120.400 -0.038 0.000 2.298 54 K HA 0.289 4.610 4.320 0.001 0.000 0.280 54 K C -0.739 175.800 176.600 -0.101 0.000 1.032 54 K CA -0.381 55.878 56.287 -0.047 0.000 0.958 54 K CB 0.668 33.145 32.500 -0.038 0.000 0.978 54 K HN 0.505 nan 8.250 nan 0.000 0.472 55 L N 2.930 124.060 121.223 -0.156 0.000 2.331 55 L HA 0.407 4.748 4.340 0.001 0.000 0.275 55 L C 0.188 176.717 176.870 -0.569 0.000 1.022 55 L CA -1.021 53.590 54.840 -0.382 0.000 0.812 55 L CB 1.840 43.606 42.059 -0.489 0.000 1.257 55 L HN 0.760 nan 8.230 nan 0.000 0.435 56 T N -1.476 112.692 114.554 -0.643 0.000 2.823 56 T HA 0.693 5.043 4.350 0.001 0.000 0.279 56 T C -0.616 173.634 174.700 -0.750 0.000 0.998 56 T CA -0.502 61.294 62.100 -0.506 0.000 0.994 56 T CB 1.042 69.759 68.868 -0.252 0.000 0.960 56 T HN 0.199 nan 8.240 nan 0.000 0.448 57 F N 0.735 120.598 119.950 -0.145 0.000 2.594 57 F HA 0.444 4.971 4.527 0.001 0.000 0.335 57 F C 1.214 176.897 175.800 -0.195 0.000 1.058 57 F CA -0.988 56.842 58.000 -0.283 0.000 0.981 57 F CB 1.700 40.426 39.000 -0.458 0.000 1.289 57 F HN 0.638 nan 8.300 nan 0.000 0.490 58 D N 0.246 120.640 120.400 -0.009 0.000 2.458 58 D HA 0.027 4.668 4.640 0.001 0.000 0.252 58 D C -0.046 176.307 176.300 0.088 0.000 1.221 58 D CA 0.230 54.240 54.000 0.016 0.000 0.985 58 D CB -0.750 40.047 40.800 -0.005 0.000 1.050 58 D HN 0.468 nan 8.370 nan 0.000 0.411 59 E N 0.930 121.218 120.200 0.146 0.000 2.461 59 E HA -0.058 4.292 4.350 0.001 0.000 0.263 59 E C 1.283 178.020 176.600 0.229 0.000 1.143 59 E CA 0.075 56.599 56.400 0.207 0.000 0.994 59 E CB 0.787 30.643 29.700 0.260 0.000 0.973 59 E HN 0.171 nan 8.360 nan 0.000 0.457 60 E N 0.947 121.226 120.200 0.133 0.000 2.106 60 E HA -0.194 4.156 4.350 0.001 0.000 0.192 60 E C 1.958 178.595 176.600 0.063 0.000 0.984 60 E CA 1.222 57.676 56.400 0.091 0.000 0.806 60 E CB -0.366 29.363 29.700 0.049 0.000 0.750 60 E HN 0.592 nan 8.360 nan 0.000 0.458 61 A N 0.592 123.415 122.820 0.004 0.000 2.024 61 A HA -0.195 4.125 4.320 0.001 0.000 0.220 61 A C 1.824 179.301 177.584 -0.178 0.000 1.164 61 A CA 1.119 53.085 52.037 -0.118 0.000 0.643 61 A CB -0.872 17.994 19.000 -0.223 0.000 0.806 61 A HN 0.256 nan 8.150 nan 0.000 0.451 62 Y N 0.096 120.323 120.300 -0.122 0.000 2.574 62 Y HA -0.086 4.465 4.550 0.001 0.000 0.294 62 Y C 2.177 178.027 175.900 -0.083 0.000 1.142 62 Y CA 1.283 59.251 58.100 -0.221 0.000 1.314 62 Y CB -0.129 38.111 38.460 -0.367 0.000 0.991 62 Y HN 0.271 nan 8.280 nan 0.000 0.555 63 K N 0.049 120.516 120.400 0.111 0.000 2.280 63 K HA -0.139 4.181 4.320 0.001 0.000 0.202 63 K C 0.887 177.523 176.600 0.058 0.000 1.047 63 K CA 1.140 57.484 56.287 0.095 0.000 0.942 63 K CB -0.086 32.458 32.500 0.073 0.000 0.739 63 K HN 0.382 nan 8.250 nan 0.000 0.457 64 N N 0.466 119.177 118.700 0.018 0.000 2.280 64 N HA 0.007 4.747 4.740 0.001 0.000 0.192 64 N C -0.257 175.258 175.510 0.008 0.000 1.109 64 N CA 0.164 53.221 53.050 0.011 0.000 0.855 64 N CB 0.557 39.041 38.487 -0.005 0.000 0.974 64 N HN -0.116 nan 8.380 nan 0.000 0.482 65 V N 2.313 122.229 119.914 0.002 0.000 2.508 65 V HA 0.054 4.174 4.120 0.001 0.000 0.281 65 V C 0.188 176.317 176.094 0.058 0.000 1.041 65 V CA -0.470 61.831 62.300 0.002 0.000 1.016 65 V CB 0.217 32.013 31.823 -0.046 0.000 0.984 65 V HN 0.158 nan 8.190 nan 0.000 0.478 66 N N 4.146 122.876 118.700 0.050 0.000 2.518 66 N HA 0.447 5.187 4.740 0.001 0.000 0.283 66 N C -0.627 174.921 175.510 0.063 0.000 1.119 66 N CA -0.459 52.627 53.050 0.060 0.000 0.983 66 N CB 0.903 39.425 38.487 0.059 0.000 1.139 66 N HN 0.675 nan 8.380 nan 0.000 0.465 67 Q N 1.119 120.957 119.800 0.062 0.000 2.337 67 Q HA 0.323 4.664 4.340 0.001 0.000 0.270 67 Q C -1.139 174.867 176.000 0.010 0.000 1.043 67 Q CA -0.747 55.086 55.803 0.050 0.000 0.794 67 Q CB 2.279 31.065 28.738 0.080 0.000 1.281 67 Q HN 0.426 nan 8.270 nan 0.000 0.446 68 E N 2.364 122.545 120.200 -0.032 0.000 2.145 68 E HA 0.265 4.616 4.350 0.001 0.000 0.262 68 E C -0.968 175.564 176.600 -0.114 0.000 0.883 68 E CA -0.471 55.890 56.400 -0.066 0.000 0.748 68 E CB 2.135 31.764 29.700 -0.119 0.000 1.140 68 E HN 0.288 nan 8.360 nan 0.000 0.417 69 V N 3.829 123.685 119.914 -0.097 0.000 2.406 69 V HA 0.267 4.388 4.120 0.001 0.000 0.272 69 V C 0.521 176.418 176.094 -0.327 0.000 1.043 69 V CA -0.561 61.645 62.300 -0.157 0.000 0.915 69 V CB 1.076 32.847 31.823 -0.086 0.000 0.988 69 V HN 0.460 nan 8.190 nan 0.000 0.466 70 V N 1.407 120.981 119.914 -0.567 0.000 3.126 70 V HA 0.745 4.866 4.120 0.001 0.000 0.314 70 V C -0.889 174.615 176.094 -0.983 0.000 1.138 70 V CA -0.887 60.706 62.300 -1.178 0.000 1.034 70 V CB 2.381 33.524 31.823 -1.134 0.000 1.075 70 V HN 0.688 nan 8.190 nan 0.000 0.442 71 D N 0.662 120.374 120.400 -1.148 0.000 2.427 71 D HA 0.410 5.050 4.640 0.001 0.000 0.226 71 D C 0.357 176.403 176.300 -0.423 0.000 1.076 71 D CA -0.556 53.162 54.000 -0.470 0.000 0.849 71 D CB 0.981 41.701 40.800 -0.133 0.000 1.052 71 D HN 0.448 nan 8.370 nan 0.000 0.515 72 F N 1.514 121.229 119.950 -0.391 0.000 2.333 72 F HA -0.072 4.456 4.527 0.001 0.000 0.300 72 F C 2.215 177.763 175.800 -0.420 0.000 1.083 72 F CA 0.722 58.360 58.000 -0.602 0.000 1.395 72 F CB 0.178 38.351 39.000 -1.378 0.000 1.056 72 F HN 0.415 nan 8.300 nan 0.000 0.529 73 E N 0.220 120.399 120.200 -0.035 0.000 2.347 73 E HA -0.076 4.275 4.350 0.001 0.000 0.196 73 E C 0.794 177.445 176.600 0.084 0.000 1.008 73 E CA 0.832 57.291 56.400 0.098 0.000 0.852 73 E CB -0.111 29.665 29.700 0.127 0.000 0.783 73 E HN 0.411 nan 8.360 nan 0.000 0.505 74 K N 0.372 120.814 120.400 0.071 0.000 2.972 74 K HA 0.136 4.457 4.320 0.001 0.000 0.209 74 K C 0.881 177.582 176.600 0.169 0.000 1.128 74 K CA -0.178 56.176 56.287 0.113 0.000 1.024 74 K CB 0.597 33.184 32.500 0.146 0.000 0.754 74 K HN -0.112 nan 8.250 nan 0.000 0.454 75 L N 1.738 123.015 121.223 0.089 0.000 2.081 75 L HA -0.235 4.106 4.340 0.001 0.000 0.212 75 L C 1.548 178.503 176.870 0.142 0.000 1.080 75 L CA 1.976 56.875 54.840 0.098 0.000 0.754 75 L CB -0.192 41.873 42.059 0.009 0.000 0.893 75 L HN 0.342 nan 8.230 nan 0.000 0.433 76 D N -0.413 120.025 120.400 0.063 0.000 2.190 76 D HA -0.203 4.438 4.640 0.001 0.000 0.200 76 D C 1.319 177.621 176.300 0.004 0.000 0.992 76 D CA 1.470 55.480 54.000 0.017 0.000 0.854 76 D CB -0.052 40.744 40.800 -0.006 0.000 0.936 76 D HN 0.468 nan 8.370 nan 0.000 0.462 77 D N -0.627 119.763 120.400 -0.015 0.000 2.371 77 D HA -0.094 4.546 4.640 0.001 0.000 0.221 77 D C 0.563 176.613 176.300 -0.416 0.000 0.986 77 D CA 0.534 54.405 54.000 -0.215 0.000 0.899 77 D CB -0.064 40.546 40.800 -0.317 0.000 0.902 77 D HN 0.422 nan 8.370 nan 0.000 0.530 78 Y N -0.602 119.690 120.300 -0.014 0.000 2.720 78 Y HA 0.409 4.960 4.550 0.001 0.000 0.268 78 Y C 1.767 177.722 175.900 0.091 0.000 1.142 78 Y CA -0.496 57.605 58.100 0.001 0.000 1.193 78 Y CB 0.254 38.685 38.460 -0.049 0.000 1.176 78 Y HN -0.133 nan 8.280 nan 0.000 0.542 79 A N 0.243 123.154 122.820 0.152 0.000 1.986 79 A HA -0.262 4.059 4.320 0.001 0.000 0.220 79 A C 2.389 180.085 177.584 0.187 0.000 1.171 79 A CA 2.235 54.375 52.037 0.172 0.000 0.640 79 A CB -0.791 18.237 19.000 0.047 0.000 0.811 79 A HN 0.500 nan 8.150 nan 0.000 0.451 80 S N 0.112 115.868 115.700 0.093 0.000 2.419 80 S HA 0.003 4.473 4.470 0.001 0.000 0.235 80 S C 1.944 176.575 174.600 0.052 0.000 1.019 80 S CA 1.248 59.480 58.200 0.052 0.000 0.982 80 S CB -0.656 62.550 63.200 0.009 0.000 0.789 80 S HN 0.976 nan 8.310 nan 0.000 0.490 81 A N 0.396 123.251 122.820 0.059 0.000 2.070 81 A HA 0.220 4.541 4.320 0.001 0.000 0.220 81 A C 1.476 178.952 177.584 -0.180 0.000 1.159 81 A CA 0.802 52.789 52.037 -0.084 0.000 0.656 81 A CB -0.778 18.095 19.000 -0.211 0.000 0.800 81 A HN 0.603 nan 8.150 nan 0.000 0.453 82 F N -0.990 118.956 119.950 -0.006 0.000 2.664 82 F HA 0.258 4.786 4.527 0.001 0.000 0.303 82 F C 0.884 176.693 175.800 0.015 0.000 1.092 82 F CA -0.244 57.734 58.000 -0.037 0.000 1.305 82 F CB 0.183 39.106 39.000 -0.129 0.000 1.054 82 F HN 0.124 nan 8.300 nan 0.000 0.565 83 Q N 0.415 120.246 119.800 0.052 0.000 2.286 83 Q HA 0.458 4.798 4.340 0.001 0.000 0.257 83 Q C 1.047 176.893 176.000 -0.257 0.000 0.941 83 Q CA 0.701 56.477 55.803 -0.046 0.000 0.912 83 Q CB 1.114 29.833 28.738 -0.031 0.000 1.192 83 Q HN 0.454 nan 8.270 nan 0.000 0.410 84 G N 2.893 111.617 108.800 -0.127 0.000 2.179 84 G HA2 -0.237 3.723 3.960 0.001 0.000 0.260 84 G HA3 -0.237 3.723 3.960 0.001 0.000 0.260 84 G C -0.177 174.660 174.900 -0.104 0.000 0.977 84 G CA 0.278 45.300 45.100 -0.130 0.000 0.641 84 G HN 0.760 nan 8.290 nan 0.000 0.533 85 H N 0.757 119.936 119.070 0.183 0.000 2.582 85 H HA 0.260 4.816 4.556 0.001 0.000 0.345 85 H C 0.799 176.274 175.328 0.245 0.000 1.104 85 H CA 0.224 56.411 56.048 0.232 0.000 1.390 85 H CB 1.087 31.084 29.762 0.393 0.000 1.461 85 H HN 0.173 nan 8.280 nan 0.000 0.551 86 D N 1.438 122.032 120.400 0.324 0.000 2.183 86 D HA 0.006 4.647 4.640 0.001 0.000 0.205 86 D C 0.467 176.932 176.300 0.274 0.000 0.962 86 D CA 0.916 55.082 54.000 0.276 0.000 0.849 86 D CB 0.731 41.678 40.800 0.245 0.000 0.978 86 D HN 0.128 nan 8.370 nan 0.000 0.488 87 V N -0.096 119.934 119.914 0.193 0.000 2.823 87 V HA 0.692 4.812 4.120 0.001 0.000 0.312 87 V C 0.246 176.076 176.094 -0.441 0.000 1.072 87 V CA -0.893 61.377 62.300 -0.050 0.000 0.937 87 V CB 2.146 34.007 31.823 0.065 0.000 1.013 87 V HN 0.098 nan 8.190 nan 0.000 0.430 88 G N 1.896 110.195 108.800 -0.836 0.000 2.591 88 G HA2 0.764 4.724 3.960 0.001 0.000 0.306 88 G HA3 0.764 4.724 3.960 0.001 0.000 0.306 88 G C -1.790 172.222 174.900 -1.479 0.000 1.334 88 G CA -0.394 43.737 45.100 -1.614 0.000 0.981 88 G HN 0.361 nan 8.290 nan 0.000 0.491 89 F N 0.509 119.822 119.950 -1.061 0.000 2.529 89 F HA 0.502 5.030 4.527 0.001 0.000 0.320 89 F C 0.094 175.588 175.800 -0.510 0.000 1.118 89 F CA -0.793 56.779 58.000 -0.713 0.000 0.915 89 F CB 2.460 41.161 39.000 -0.498 0.000 1.161 89 F HN 0.551 nan 8.300 nan 0.000 0.445 90 C N 3.668 122.809 119.300 -0.264 0.000 2.293 90 C HA 0.592 5.053 4.460 0.001 0.000 0.323 90 C C 0.277 175.284 174.990 0.029 0.000 1.240 90 C CA -0.377 58.627 59.018 -0.023 0.000 1.497 90 C CB -0.945 26.855 27.740 0.098 0.000 2.171 90 C HN 1.002 nan 8.230 nan 0.000 0.465 91 C N 5.819 125.148 119.300 0.048 0.000 2.863 91 C HA 0.321 4.782 4.460 0.001 0.000 0.284 91 C C 0.429 175.453 174.990 0.056 0.000 1.426 91 C CA -0.509 58.530 59.018 0.036 0.000 1.782 91 C CB -2.182 25.556 27.740 -0.003 0.000 2.554 91 C HN 0.823 nan 8.230 nan 0.000 0.566 92 L N 1.680 122.947 121.223 0.073 0.000 2.452 92 L HA 0.622 4.962 4.340 0.001 0.000 0.267 92 L C 0.743 177.643 176.870 0.049 0.000 1.188 92 L CA 0.809 55.679 54.840 0.050 0.000 0.821 92 L CB 0.475 42.550 42.059 0.026 0.000 1.102 92 L HN 0.463 nan 8.230 nan 0.000 0.470 93 G N 0.189 109.017 108.800 0.046 0.000 2.443 93 G HA2 0.405 4.366 3.960 0.001 0.000 0.303 93 G HA3 0.405 4.366 3.960 0.001 0.000 0.303 93 G C -1.275 173.697 174.900 0.120 0.000 1.613 93 G CA -0.288 44.865 45.100 0.090 0.000 0.879 93 G HN 0.576 nan 8.290 nan 0.000 0.632 94 T N -1.110 113.562 114.554 0.195 0.000 2.604 94 T HA 0.913 5.264 4.350 0.001 0.000 0.267 94 T C 0.125 175.027 174.700 0.338 0.000 0.923 94 T CA 0.571 62.797 62.100 0.209 0.000 1.077 94 T CB 1.651 70.607 68.868 0.145 0.000 1.392 94 T HN 1.698 nan 8.240 nan 0.000 0.531 95 T N -1.432 113.255 114.554 0.222 0.000 2.883 95 T HA 0.471 4.821 4.350 0.001 0.000 0.296 95 T C 0.785 175.494 174.700 0.014 0.000 1.117 95 T CA -0.795 61.333 62.100 0.047 0.000 1.006 95 T CB 1.742 70.594 68.868 -0.027 0.000 1.191 95 T HN 0.606 nan 8.240 nan 0.000 0.508 96 R N 0.226 120.630 120.500 -0.160 0.000 2.092 96 R HA 0.040 4.381 4.340 0.001 0.000 0.231 96 R C 2.376 178.671 176.300 -0.008 0.000 1.119 96 R CA 1.846 57.906 56.100 -0.067 0.000 0.970 96 R CB -1.098 29.132 30.300 -0.117 0.000 0.864 96 R HN 0.863 nan 8.270 nan 0.000 0.440 97 G N 0.695 109.482 108.800 -0.022 0.000 2.432 97 G HA2 -0.235 3.725 3.960 0.001 0.000 0.219 97 G HA3 -0.235 3.725 3.960 0.001 0.000 0.219 97 G C 1.195 176.102 174.900 0.012 0.000 1.135 97 G CA 0.706 45.803 45.100 -0.004 0.000 0.767 97 G HN 0.324 nan 8.290 nan 0.000 0.550 98 K N -0.156 120.258 120.400 0.024 0.000 2.242 98 K HA 0.324 4.644 4.320 0.001 0.000 0.200 98 K C 2.208 178.836 176.600 0.046 0.000 1.050 98 K CA 0.714 57.022 56.287 0.034 0.000 0.981 98 K CB 0.351 32.875 32.500 0.040 0.000 0.795 98 K HN 0.257 nan 8.250 nan 0.000 0.477 99 A N 0.870 123.728 122.820 0.064 0.000 2.469 99 A HA 0.415 4.735 4.320 0.001 0.000 0.245 99 A C 0.570 178.194 177.584 0.067 0.000 1.221 99 A CA 0.418 52.495 52.037 0.068 0.000 0.946 99 A CB 0.464 19.514 19.000 0.084 0.000 1.049 99 A HN 0.288 nan 8.150 nan 0.000 0.529 100 G N -1.676 107.162 108.800 0.064 0.000 2.781 100 G HA2 0.234 4.194 3.960 0.001 0.000 0.683 100 G HA3 0.234 4.194 3.960 0.001 0.000 0.683 100 G C 0.869 175.824 174.900 0.092 0.000 1.390 100 G CA -0.154 44.981 45.100 0.059 0.000 0.850 100 G HN 1.374 nan 8.290 nan 0.000 0.557 101 A N -0.259 122.611 122.820 0.082 0.000 1.877 101 A HA 0.035 4.356 4.320 0.001 0.000 0.216 101 A C 2.103 179.768 177.584 0.134 0.000 1.186 101 A CA 2.381 54.489 52.037 0.118 0.000 0.620 101 A CB -0.515 18.535 19.000 0.084 0.000 0.822 101 A HN 0.890 nan 8.150 nan 0.000 0.443 102 E N -0.781 119.463 120.200 0.073 0.000 2.106 102 E HA -0.100 4.251 4.350 0.001 0.000 0.192 102 E C 2.107 178.710 176.600 0.004 0.000 0.984 102 E CA 0.728 57.149 56.400 0.034 0.000 0.806 102 E CB -0.361 29.351 29.700 0.020 0.000 0.750 102 E HN 0.615 nan 8.360 nan 0.000 0.458 103 G N 0.860 109.675 108.800 0.024 0.000 2.432 103 G HA2 -0.269 3.691 3.960 0.001 0.000 0.219 103 G HA3 -0.269 3.691 3.960 0.001 0.000 0.219 103 G C 1.340 176.221 174.900 -0.032 0.000 1.135 103 G CA 0.391 45.482 45.100 -0.015 0.000 0.767 103 G HN 0.234 nan 8.290 nan 0.000 0.550 104 F N 1.458 121.364 119.950 -0.073 0.000 2.113 104 F HA -0.047 4.480 4.527 0.001 0.000 0.297 104 F C 2.578 178.311 175.800 -0.110 0.000 1.103 104 F CA 1.253 59.210 58.000 -0.072 0.000 1.248 104 F CB -0.385 38.600 39.000 -0.025 0.000 0.999 104 F HN -0.002 nan 8.300 nan 0.000 0.475 105 V N 0.874 120.614 119.914 -0.290 0.000 2.343 105 V HA -0.290 3.831 4.120 0.001 0.000 0.247 105 V C 2.552 178.411 176.094 -0.392 0.000 1.051 105 V CA 2.134 64.207 62.300 -0.379 0.000 1.036 105 V CB -0.825 30.915 31.823 -0.139 0.000 0.654 105 V HN 0.252 nan 8.190 nan 0.000 0.451 106 R N 0.245 120.540 120.500 -0.341 0.000 2.091 106 R HA -0.138 4.203 4.340 0.001 0.000 0.238 106 R C 1.948 177.760 176.300 -0.814 0.000 1.136 106 R CA 2.038 57.861 56.100 -0.462 0.000 0.959 106 R CB -0.896 29.163 30.300 -0.402 0.000 0.856 106 R HN 0.386 nan 8.270 nan 0.000 0.437 107 V N 0.181 119.649 119.914 -0.743 0.000 2.283 107 V HA -0.118 4.003 4.120 0.001 0.000 0.239 107 V C 1.496 177.330 176.094 -0.433 0.000 1.035 107 V CA 2.113 63.990 62.300 -0.704 0.000 1.018 107 V CB -0.517 31.075 31.823 -0.385 0.000 0.658 107 V HN 0.269 nan 8.190 nan 0.000 0.459 108 D N -0.706 119.387 120.400 -0.511 0.000 2.218 108 D HA -0.128 4.512 4.640 0.001 0.000 0.204 108 D C 2.208 178.315 176.300 -0.321 0.000 0.976 108 D CA 1.135 54.871 54.000 -0.440 0.000 0.853 108 D CB 0.037 40.391 40.800 -0.743 0.000 0.939 108 D HN 0.293 nan 8.370 nan 0.000 0.481 109 R N -0.071 120.222 120.500 -0.345 0.000 2.076 109 R HA -0.016 4.325 4.340 0.001 0.000 0.203 109 R C 1.087 177.315 176.300 -0.120 0.000 1.229 109 R CA 0.442 56.422 56.100 -0.200 0.000 1.094 109 R CB 0.187 30.370 30.300 -0.195 0.000 0.991 109 R HN -0.084 nan 8.270 nan 0.000 0.471 110 D N 0.274 120.585 120.400 -0.148 0.000 2.092 110 D HA -0.193 4.447 4.640 0.001 0.000 0.193 110 D C 1.860 178.236 176.300 0.126 0.000 0.994 110 D CA 1.420 55.398 54.000 -0.037 0.000 0.828 110 D CB -0.445 40.319 40.800 -0.059 0.000 0.963 110 D HN 0.264 nan 8.370 nan 0.000 0.450 111 Y N 0.841 121.108 120.300 -0.056 0.000 2.200 111 Y HA -0.081 4.469 4.550 0.001 0.000 0.290 111 Y C 2.620 178.544 175.900 0.041 0.000 1.137 111 Y CA -0.122 57.969 58.100 -0.015 0.000 1.163 111 Y CB -1.033 37.270 38.460 -0.262 0.000 0.988 111 Y HN -0.140 nan 8.280 nan 0.000 0.518 112 V N -0.229 119.782 119.914 0.162 0.000 2.307 112 V HA -0.252 3.868 4.120 0.001 0.000 0.245 112 V C 2.406 178.582 176.094 0.135 0.000 1.045 112 V CA 1.519 63.923 62.300 0.175 0.000 1.024 112 V CB -0.932 30.962 31.823 0.118 0.000 0.651 112 V HN 0.287 nan 8.190 nan 0.000 0.449 113 L N 0.424 121.683 121.223 0.059 0.000 2.046 113 L HA -0.125 4.216 4.340 0.001 0.000 0.208 113 L C 2.356 179.210 176.870 -0.027 0.000 1.077 113 L CA 2.141 56.978 54.840 -0.005 0.000 0.747 113 L CB -0.759 41.286 42.059 -0.024 0.000 0.896 113 L HN 0.229 nan 8.230 nan 0.000 0.432 114 K N -0.605 119.808 120.400 0.021 0.000 2.057 114 K HA -0.085 4.235 4.320 0.001 0.000 0.207 114 K C 2.091 178.615 176.600 -0.127 0.000 1.049 114 K CA 1.841 58.114 56.287 -0.023 0.000 0.931 114 K CB -0.476 32.060 32.500 0.059 0.000 0.714 114 K HN 0.385 nan 8.250 nan 0.000 0.440 115 S N 0.199 115.883 115.700 -0.027 0.000 2.368 115 S HA -0.116 4.355 4.470 0.001 0.000 0.225 115 S C 1.999 176.485 174.600 -0.190 0.000 1.030 115 S CA 1.141 59.253 58.200 -0.146 0.000 0.999 115 S CB -0.497 62.935 63.200 0.387 0.000 0.844 115 S HN 0.521 nan 8.310 nan 0.000 0.459 116 A N 1.574 124.344 122.820 -0.084 0.000 1.902 116 A HA -0.156 4.165 4.320 0.001 0.000 0.217 116 A C 1.998 179.489 177.584 -0.154 0.000 1.181 116 A CA 1.515 53.390 52.037 -0.270 0.000 0.623 116 A CB -0.567 18.111 19.000 -0.536 0.000 0.818 116 A HN 0.553 nan 8.150 nan 0.000 0.443 117 E N -0.145 119.933 120.200 -0.204 0.000 2.077 117 E HA -0.159 4.192 4.350 0.001 0.000 0.193 117 E C 1.922 178.386 176.600 -0.225 0.000 0.989 117 E CA 1.276 57.546 56.400 -0.215 0.000 0.800 117 E CB -0.305 29.288 29.700 -0.177 0.000 0.746 117 E HN 0.633 nan 8.360 nan 0.000 0.452 118 L N 0.401 121.417 121.223 -0.345 0.000 2.141 118 L HA -0.120 4.220 4.340 0.001 0.000 0.209 118 L C 2.540 179.271 176.870 -0.231 0.000 1.094 118 L CA 0.739 55.336 54.840 -0.406 0.000 0.763 118 L CB -0.414 41.151 42.059 -0.823 0.000 0.908 118 L HN 0.147 nan 8.230 nan 0.000 0.437 119 A N 0.345 123.083 122.820 -0.137 0.000 1.898 119 A HA -0.237 4.084 4.320 0.001 0.000 0.216 119 A C 2.314 180.089 177.584 0.318 0.000 1.181 119 A CA 1.880 54.094 52.037 0.294 0.000 0.620 119 A CB -0.352 19.041 19.000 0.655 0.000 0.819 119 A HN 0.218 nan 8.150 nan 0.000 0.442 120 K N 0.346 120.836 120.400 0.152 0.000 2.057 120 K HA -0.006 4.314 4.320 0.001 0.000 0.207 120 K C 1.917 178.487 176.600 -0.051 0.000 1.049 120 K CA 1.744 57.969 56.287 -0.103 0.000 0.931 120 K CB -0.583 31.563 32.500 -0.591 0.000 0.714 120 K HN 0.315 nan 8.250 nan 0.000 0.440 121 A N -0.261 122.520 122.820 -0.065 0.000 2.015 121 A HA 0.036 4.356 4.320 0.001 0.000 0.219 121 A C 2.155 179.748 177.584 0.014 0.000 1.163 121 A CA 1.506 53.516 52.037 -0.045 0.000 0.646 121 A CB -0.866 18.094 19.000 -0.067 0.000 0.806 121 A HN 0.464 nan 8.150 nan 0.000 0.448 122 G N -2.106 106.736 108.800 0.069 0.000 2.920 122 G HA2 0.362 4.322 3.960 0.001 0.000 0.208 122 G HA3 0.362 4.322 3.960 0.001 0.000 0.208 122 G C 1.087 176.062 174.900 0.125 0.000 1.159 122 G CA 0.532 45.696 45.100 0.106 0.000 0.784 122 G HN 1.596 nan 8.290 nan 0.000 0.535 123 G N -1.442 107.442 108.800 0.139 0.000 2.179 123 G HA2 -0.277 3.684 3.960 0.001 0.000 0.220 123 G HA3 -0.277 3.684 3.960 0.001 0.000 0.220 123 G C 0.648 175.694 174.900 0.242 0.000 0.990 123 G CA 0.069 45.259 45.100 0.150 0.000 0.646 123 G HN 0.885 nan 8.290 nan 0.000 0.517 124 C N 1.674 121.193 119.300 0.365 0.000 2.596 124 C HA 0.514 4.974 4.460 0.001 0.000 0.414 124 C C 1.862 177.138 174.990 0.476 0.000 1.396 124 C CA 0.687 59.994 59.018 0.481 0.000 1.698 124 C CB 0.287 28.444 27.740 0.696 0.000 2.572 124 C HN 0.416 nan 8.230 nan 0.000 0.604 125 K N 2.830 123.457 120.400 0.378 0.000 2.335 125 K HA 0.103 4.424 4.320 0.001 0.000 0.195 125 K C 0.483 177.310 176.600 0.377 0.000 1.058 125 K CA 0.697 57.192 56.287 0.347 0.000 0.988 125 K CB -0.083 32.562 32.500 0.241 0.000 0.880 125 K HN 0.882 nan 8.250 nan 0.000 0.513 126 H N -0.573 118.594 119.070 0.161 0.000 2.906 126 H HA 0.250 4.807 4.556 0.001 0.000 0.324 126 H C -1.680 173.547 175.328 -0.169 0.000 0.973 126 H CA -0.717 55.351 56.048 0.034 0.000 1.321 126 H CB 0.683 30.466 29.762 0.035 0.000 1.535 126 H HN -0.154 nan 8.280 nan 0.000 0.518 127 F N 5.119 124.854 119.950 -0.358 0.000 2.436 127 F HA 0.373 4.900 4.527 0.001 0.000 0.340 127 F C -0.815 174.772 175.800 -0.354 0.000 1.113 127 F CA -0.587 57.015 58.000 -0.664 0.000 1.022 127 F CB 1.006 39.148 39.000 -1.431 0.000 1.128 127 F HN 0.510 nan 8.300 nan 0.000 0.466 128 N N 6.623 124.700 118.700 -1.039 0.000 2.407 128 N HA 0.360 5.101 4.740 0.001 0.000 0.277 128 N C -1.840 173.388 175.510 -0.469 0.000 0.995 128 N CA -0.554 52.153 53.050 -0.573 0.000 0.903 128 N CB 2.507 40.530 38.487 -0.774 0.000 1.218 128 N HN 0.496 nan 8.380 nan 0.000 0.487 129 L N 3.081 124.306 121.223 0.003 0.000 2.313 129 L HA 0.454 4.794 4.340 0.001 0.000 0.283 129 L C -1.128 175.861 176.870 0.199 0.000 1.013 129 L CA -0.799 54.123 54.840 0.137 0.000 0.816 129 L CB 1.290 43.581 42.059 0.388 0.000 1.236 129 L HN 0.373 nan 8.230 nan 0.000 0.419 130 L N 4.678 125.984 121.223 0.139 0.000 2.283 130 L HA 0.519 4.860 4.340 0.001 0.000 0.287 130 L C 0.208 177.154 176.870 0.126 0.000 1.073 130 L CA 0.910 55.834 54.840 0.139 0.000 0.822 130 L CB 0.543 42.639 42.059 0.061 0.000 1.186 130 L HN 0.837 nan 8.230 nan 0.000 0.436 131 S N 3.017 118.794 115.700 0.129 0.000 2.816 131 S HA 0.779 5.250 4.470 0.001 0.000 0.253 131 S C -0.463 174.197 174.600 0.100 0.000 1.055 131 S CA -0.071 58.178 58.200 0.082 0.000 1.032 131 S CB 1.107 64.340 63.200 0.054 0.000 1.270 131 S HN 0.759 nan 8.310 nan 0.000 0.587 132 S N 0.008 115.756 115.700 0.081 0.000 2.541 132 S HA 0.424 4.894 4.470 0.001 0.000 0.271 132 S C -1.348 173.316 174.600 0.107 0.000 1.133 132 S CA -0.726 57.556 58.200 0.137 0.000 0.876 132 S CB 1.279 64.638 63.200 0.265 0.000 1.105 132 S HN 0.735 nan 8.310 nan 0.000 0.470 133 K N 1.753 122.219 120.400 0.110 0.000 2.489 133 K HA 0.366 4.687 4.320 0.001 0.000 0.278 133 K C 1.179 177.845 176.600 0.110 0.000 1.000 133 K CA 1.475 57.811 56.287 0.082 0.000 1.012 133 K CB -0.277 32.263 32.500 0.066 0.000 0.903 133 K HN 1.254 nan 8.250 nan 0.000 0.485 134 G N 1.799 110.649 108.800 0.083 0.000 2.199 134 G HA2 -0.302 3.659 3.960 0.001 0.000 0.254 134 G HA3 -0.302 3.659 3.960 0.001 0.000 0.254 134 G C 0.179 175.130 174.900 0.085 0.000 0.982 134 G CA 0.076 45.237 45.100 0.102 0.000 0.632 134 G HN 1.002 nan 8.290 nan 0.000 0.529 135 A N 0.239 123.090 122.820 0.052 0.000 2.567 135 A HA 0.439 4.759 4.320 0.001 0.000 0.240 135 A C 0.328 177.923 177.584 0.020 0.000 1.053 135 A CA 1.466 53.508 52.037 0.009 0.000 0.755 135 A CB 0.247 19.241 19.000 -0.011 0.000 0.978 135 A HN 0.864 nan 8.150 nan 0.000 0.507 136 D N 1.775 122.184 120.400 0.015 0.000 2.548 136 D HA 0.080 4.720 4.640 0.001 0.000 0.214 136 D C 0.770 177.082 176.300 0.020 0.000 1.345 136 D CA -0.406 53.610 54.000 0.027 0.000 0.945 136 D CB 0.833 41.662 40.800 0.047 0.000 1.499 136 D HN 0.584 nan 8.370 nan 0.000 0.579 137 K N 0.898 121.307 120.400 0.015 0.000 2.442 137 K HA -0.005 4.315 4.320 0.001 0.000 0.198 137 K C 0.703 177.316 176.600 0.022 0.000 1.044 137 K CA 0.855 57.149 56.287 0.012 0.000 0.948 137 K CB 0.109 32.615 32.500 0.010 0.000 0.762 137 K HN 0.025 nan 8.250 nan 0.000 0.472 138 S N 0.675 116.393 115.700 0.030 0.000 2.556 138 S HA 0.030 4.500 4.470 0.001 0.000 0.216 138 S C 0.389 175.020 174.600 0.052 0.000 0.970 138 S CA -0.405 57.817 58.200 0.037 0.000 0.912 138 S CB 0.406 63.627 63.200 0.034 0.000 0.790 138 S HN 0.411 nan 8.310 nan 0.000 0.504 139 S N 2.220 117.957 115.700 0.062 0.000 2.568 139 S HA 0.108 4.578 4.470 0.001 0.000 0.282 139 S C 1.000 175.665 174.600 0.110 0.000 1.338 139 S CA -0.343 57.915 58.200 0.096 0.000 1.045 139 S CB 0.254 63.526 63.200 0.120 0.000 0.873 139 S HN 0.328 nan 8.310 nan 0.000 0.516 140 N N 2.305 121.087 118.700 0.135 0.000 2.412 140 N HA 0.054 4.794 4.740 0.001 0.000 0.184 140 N C -0.326 175.317 175.510 0.221 0.000 1.101 140 N CA 0.210 53.342 53.050 0.136 0.000 0.881 140 N CB -0.017 38.532 38.487 0.104 0.000 0.969 140 N HN 0.687 nan 8.380 nan 0.000 0.459 141 F N 1.712 121.696 119.950 0.057 0.000 2.391 141 F HA 0.090 4.617 4.527 0.001 0.000 0.359 141 F C 1.501 177.353 175.800 0.086 0.000 1.122 141 F CA -1.007 57.032 58.000 0.066 0.000 1.120 141 F CB 0.933 39.982 39.000 0.080 0.000 1.142 141 F HN -0.187 nan 8.300 nan 0.000 0.483 142 L N 7.675 128.956 121.223 0.097 0.000 2.021 142 L HA -0.285 4.056 4.340 0.001 0.000 0.215 142 L C 1.680 178.419 176.870 -0.217 0.000 1.074 142 L CA 2.229 57.041 54.840 -0.047 0.000 0.760 142 L CB -1.180 40.889 42.059 0.018 0.000 0.889 142 L HN 0.809 nan 8.230 nan 0.000 0.433 143 Y N -0.391 119.352 120.300 -0.927 0.000 2.097 143 Y HA -0.264 4.286 4.550 0.001 0.000 0.282 143 Y C 2.250 177.944 175.900 -0.343 0.000 1.152 143 Y CA 2.312 59.966 58.100 -0.744 0.000 1.136 143 Y CB -0.370 37.394 38.460 -1.159 0.000 0.975 143 Y HN 0.218 nan 8.280 nan 0.000 0.498 144 L N 0.150 121.100 121.223 -0.455 0.000 2.156 144 L HA -0.179 4.162 4.340 0.001 0.000 0.208 144 L C 2.638 179.436 176.870 -0.120 0.000 1.095 144 L CA 1.221 55.947 54.840 -0.190 0.000 0.770 144 L CB -0.673 41.429 42.059 0.071 0.000 0.914 144 L HN 0.319 nan 8.230 nan 0.000 0.439 145 Q N 0.595 120.346 119.800 -0.082 0.000 2.050 145 Q HA -0.159 4.181 4.340 0.001 0.000 0.202 145 Q C 2.261 178.234 176.000 -0.046 0.000 0.980 145 Q CA 1.868 57.657 55.803 -0.024 0.000 0.840 145 Q CB -0.184 28.564 28.738 0.015 0.000 0.898 145 Q HN 0.360 nan 8.270 nan 0.000 0.424 146 V N 1.819 121.702 119.914 -0.052 0.000 2.343 146 V HA -0.230 3.891 4.120 0.001 0.000 0.247 146 V C 2.492 178.503 176.094 -0.138 0.000 1.051 146 V CA 1.743 63.992 62.300 -0.084 0.000 1.036 146 V CB -0.442 31.338 31.823 -0.071 0.000 0.654 146 V HN 0.228 nan 8.190 nan 0.000 0.451 147 K N 0.638 120.916 120.400 -0.203 0.000 2.057 147 K HA -0.089 4.232 4.320 0.001 0.000 0.207 147 K C 2.239 178.791 176.600 -0.079 0.000 1.049 147 K CA 1.566 57.743 56.287 -0.183 0.000 0.931 147 K CB -1.162 31.169 32.500 -0.281 0.000 0.714 147 K HN 0.528 nan 8.250 nan 0.000 0.440 148 G N 1.138 109.900 108.800 -0.062 0.000 2.408 148 G HA2 -0.276 3.685 3.960 0.001 0.000 0.217 148 G HA3 -0.276 3.685 3.960 0.001 0.000 0.217 148 G C 1.574 176.472 174.900 -0.004 0.000 1.150 148 G CA 0.776 45.867 45.100 -0.017 0.000 0.776 148 G HN 0.454 nan 8.290 nan 0.000 0.542 149 E N -0.262 119.926 120.200 -0.021 0.000 2.047 149 E HA -0.086 4.264 4.350 0.001 0.000 0.191 149 E C 2.507 179.102 176.600 -0.009 0.000 0.987 149 E CA 1.036 57.427 56.400 -0.015 0.000 0.799 149 E CB -0.211 29.471 29.700 -0.029 0.000 0.752 149 E HN 0.175 nan 8.360 nan 0.000 0.449 150 V N 1.044 120.945 119.914 -0.021 0.000 2.515 150 V HA -0.216 3.905 4.120 0.001 0.000 0.250 150 V C 1.779 177.915 176.094 0.070 0.000 1.058 150 V CA 1.966 64.267 62.300 0.002 0.000 1.064 150 V CB -0.275 31.535 31.823 -0.021 0.000 0.675 150 V HN 0.304 nan 8.190 nan 0.000 0.461 151 E N 0.094 120.350 120.200 0.093 0.000 2.058 151 E HA -0.216 4.134 4.350 0.001 0.000 0.194 151 E C 2.277 178.995 176.600 0.197 0.000 0.997 151 E CA 1.447 57.962 56.400 0.192 0.000 0.801 151 E CB -0.348 29.426 29.700 0.123 0.000 0.746 151 E HN 0.688 nan 8.360 nan 0.000 0.450 152 A N 1.457 124.338 122.820 0.101 0.000 1.898 152 A HA -0.188 4.133 4.320 0.001 0.000 0.216 152 A C 1.935 179.539 177.584 0.033 0.000 1.181 152 A CA 1.316 53.398 52.037 0.074 0.000 0.620 152 A CB -0.219 18.805 19.000 0.040 0.000 0.819 152 A HN 0.038 nan 8.150 nan 0.000 0.442 153 K N -0.413 119.993 120.400 0.009 0.000 2.148 153 K HA -0.025 4.295 4.320 0.001 0.000 0.204 153 K C 1.752 178.306 176.600 -0.076 0.000 1.050 153 K CA 1.275 57.543 56.287 -0.032 0.000 0.942 153 K CB -0.220 32.259 32.500 -0.034 0.000 0.724 153 K HN 0.319 nan 8.250 nan 0.000 0.446 154 V N 1.701 121.570 119.914 -0.075 0.000 2.548 154 V HA -0.161 3.959 4.120 0.001 0.000 0.249 154 V C 2.341 178.188 176.094 -0.411 0.000 1.055 154 V CA 1.379 63.545 62.300 -0.224 0.000 1.065 154 V CB -0.288 31.426 31.823 -0.181 0.000 0.681 154 V HN 0.338 nan 8.190 nan 0.000 0.462 155 E N 0.976 121.031 120.200 -0.240 0.000 2.153 155 E HA -0.248 4.102 4.350 0.001 0.000 0.194 155 E C 2.032 178.570 176.600 -0.103 0.000 0.988 155 E CA 1.417 57.747 56.400 -0.117 0.000 0.811 155 E CB -0.064 29.743 29.700 0.179 0.000 0.746 155 E HN 0.715 nan 8.360 nan 0.000 0.466 156 E N 0.149 120.289 120.200 -0.100 0.000 2.338 156 E HA -0.112 4.238 4.350 0.001 0.000 0.197 156 E C 2.147 178.654 176.600 -0.155 0.000 1.007 156 E CA 0.398 56.740 56.400 -0.097 0.000 0.849 156 E CB -0.048 29.604 29.700 -0.080 0.000 0.774 156 E HN 0.329 nan 8.360 nan 0.000 0.506 157 L N 0.612 121.692 121.223 -0.239 0.000 2.376 157 L HA -0.056 4.284 4.340 0.001 0.000 0.219 157 L C 0.258 176.894 176.870 -0.391 0.000 1.133 157 L CA 0.300 54.920 54.840 -0.366 0.000 0.816 157 L CB -0.219 41.509 42.059 -0.551 0.000 0.933 157 L HN -0.023 nan 8.230 nan 0.000 0.449 158 K N 0.363 120.621 120.400 -0.238 0.000 3.419 158 K HA -0.193 4.127 4.320 0.001 0.000 0.272 158 K C -0.370 176.159 176.600 -0.118 0.000 0.973 158 K CA 0.649 56.863 56.287 -0.122 0.000 0.749 158 K CB -2.309 30.134 32.500 -0.095 0.000 1.403 158 K HN 0.097 nan 8.250 nan 0.000 0.456 159 F N 0.667 120.598 119.950 -0.031 0.000 2.490 159 F HA -0.024 4.504 4.527 0.001 0.000 0.336 159 F C 2.170 178.017 175.800 0.078 0.000 1.178 159 F CA 0.039 58.066 58.000 0.046 0.000 1.301 159 F CB 0.419 39.493 39.000 0.122 0.000 1.175 159 F HN 0.086 nan 8.300 nan 0.000 0.593 160 D N 0.133 120.708 120.400 0.292 0.000 2.149 160 D HA -0.135 4.506 4.640 0.001 0.000 0.198 160 D C 0.691 177.093 176.300 0.170 0.000 0.990 160 D CA 1.521 55.629 54.000 0.179 0.000 0.839 160 D CB 0.070 40.961 40.800 0.151 0.000 0.948 160 D HN 0.298 nan 8.370 nan 0.000 0.460 161 R N -0.657 119.981 120.500 0.230 0.000 2.533 161 R HA 0.227 4.567 4.340 0.001 0.000 0.288 161 R C -2.011 174.497 176.300 0.348 0.000 1.039 161 R CA -0.668 55.514 56.100 0.136 0.000 0.909 161 R CB 1.168 31.351 30.300 -0.194 0.000 1.195 161 R HN -0.117 nan 8.270 nan 0.000 0.438 162 Y N 2.361 122.759 120.300 0.163 0.000 2.338 162 Y HA 0.495 5.045 4.550 0.001 0.000 0.333 162 Y C -1.596 174.369 175.900 0.109 0.000 0.968 162 Y CA -0.827 57.385 58.100 0.186 0.000 1.123 162 Y CB 2.094 40.690 38.460 0.227 0.000 1.165 162 Y HN 0.491 nan 8.280 nan 0.000 0.452 163 S N 5.312 120.982 115.700 -0.049 0.000 2.478 163 S HA 0.685 5.156 4.470 0.001 0.000 0.312 163 S C -1.121 173.179 174.600 -0.501 0.000 1.094 163 S CA -0.719 57.302 58.200 -0.298 0.000 1.081 163 S CB 1.474 64.664 63.200 -0.016 0.000 1.007 163 S HN 0.440 nan 8.310 nan 0.000 0.475 164 V N 4.086 123.585 119.914 -0.691 0.000 2.459 164 V HA 0.546 4.666 4.120 0.001 0.000 0.295 164 V C -1.150 174.605 176.094 -0.565 0.000 1.029 164 V CA -0.598 61.419 62.300 -0.473 0.000 0.874 164 V CB 0.991 32.567 31.823 -0.412 0.000 0.985 164 V HN 0.786 nan 8.190 nan 0.000 0.438 165 F N 3.806 123.708 119.950 -0.080 0.000 2.444 165 F HA 0.594 5.122 4.527 0.001 0.000 0.342 165 F C 0.796 176.580 175.800 -0.027 0.000 1.121 165 F CA -0.689 57.282 58.000 -0.048 0.000 0.997 165 F CB 1.650 40.629 39.000 -0.036 0.000 1.130 165 F HN 0.253 nan 8.300 nan 0.000 0.454 166 R N 3.747 124.302 120.500 0.092 0.000 3.057 166 R HA 0.258 4.598 4.340 0.001 0.000 0.291 166 R C -2.671 173.674 176.300 0.076 0.000 1.394 166 R CA -1.647 54.496 56.100 0.071 0.000 1.630 166 R CB 0.385 30.699 30.300 0.024 0.000 1.268 166 R HN 0.293 nan 8.270 nan 0.000 0.621 167 P HA 0.065 nan 4.420 nan 0.000 0.274 167 P C 0.237 177.572 177.300 0.058 0.000 1.237 167 P CA 0.024 63.158 63.100 0.056 0.000 0.793 167 P CB 1.189 32.911 31.700 0.037 0.000 0.977 168 G N 0.784 109.606 108.800 0.037 0.000 2.516 168 G HA2 0.277 4.238 3.960 0.001 0.000 0.276 168 G HA3 0.277 4.238 3.960 0.001 0.000 0.276 168 G C -0.317 174.607 174.900 0.041 0.000 1.390 168 G CA -0.652 44.472 45.100 0.040 0.000 1.050 168 G HN 0.376 nan 8.290 nan 0.000 0.519 169 V N 0.471 120.407 119.914 0.036 0.000 2.617 169 V HA 0.017 4.137 4.120 0.001 0.000 0.304 169 V C 0.664 176.768 176.094 0.017 0.000 1.040 169 V CA 0.264 62.580 62.300 0.026 0.000 1.149 169 V CB 0.383 32.219 31.823 0.021 0.000 0.914 169 V HN 0.348 nan 8.190 nan 0.000 0.487 170 L N 6.452 127.682 121.223 0.012 0.000 2.360 170 L HA 0.371 4.711 4.340 0.001 0.000 0.276 170 L C 0.065 176.937 176.870 0.004 0.000 1.121 170 L CA 0.048 54.889 54.840 0.001 0.000 0.845 170 L CB 0.315 42.373 42.059 -0.001 0.000 1.143 170 L HN 0.471 nan 8.230 nan 0.000 0.452 171 L N 3.106 124.330 121.223 0.002 0.000 2.365 171 L HA 0.702 5.043 4.340 0.001 0.000 0.267 171 L C -0.140 176.732 176.870 0.004 0.000 1.033 171 L CA -0.723 54.124 54.840 0.012 0.000 0.802 171 L CB 1.836 43.910 42.059 0.026 0.000 1.267 171 L HN 0.750 nan 8.230 nan 0.000 0.457 172 C N -2.722 116.585 119.300 0.011 0.000 3.291 172 C HA 0.433 4.893 4.460 0.001 0.000 0.316 172 C C -0.813 174.184 174.990 0.013 0.000 1.391 172 C CA -0.978 58.043 59.018 0.006 0.000 1.394 172 C CB 1.595 29.337 27.740 0.003 0.000 1.744 172 C HN 0.931 nan 8.230 nan 0.000 0.461 173 D N 0.815 121.221 120.400 0.010 0.000 2.704 173 D HA -0.192 4.448 4.640 0.001 0.000 0.232 173 D C 0.667 176.980 176.300 0.022 0.000 1.183 173 D CA 1.461 55.469 54.000 0.014 0.000 0.647 173 D CB -0.796 40.013 40.800 0.015 0.000 1.013 173 D HN 0.873 nan 8.370 nan 0.000 0.415 174 R N -1.447 119.067 120.500 0.022 0.000 3.627 174 R HA -0.309 4.032 4.340 0.001 0.000 0.281 174 R C 1.429 177.755 176.300 0.044 0.000 1.140 174 R CA 1.164 57.283 56.100 0.031 0.000 0.761 174 R CB -1.691 28.626 30.300 0.028 0.000 1.181 174 R HN 0.495 nan 8.270 nan 0.000 0.472 175 Q N 0.854 120.682 119.800 0.047 0.000 2.234 175 Q HA -0.211 4.129 4.340 0.001 0.000 0.206 175 Q C 2.064 178.113 176.000 0.082 0.000 0.980 175 Q CA 1.761 57.601 55.803 0.063 0.000 0.869 175 Q CB -0.045 28.729 28.738 0.059 0.000 0.912 175 Q HN 0.529 nan 8.270 nan 0.000 0.436 176 E N 0.046 120.292 120.200 0.076 0.000 2.338 176 E HA -0.134 4.216 4.350 0.001 0.000 0.197 176 E C 1.148 177.799 176.600 0.086 0.000 1.007 176 E CA 1.514 57.968 56.400 0.090 0.000 0.849 176 E CB 0.066 29.817 29.700 0.085 0.000 0.774 176 E HN 0.292 nan 8.360 nan 0.000 0.506 177 S N -0.780 114.962 115.700 0.070 0.000 2.701 177 S HA 0.344 4.814 4.470 0.001 0.000 0.242 177 S C 0.590 175.228 174.600 0.063 0.000 1.025 177 S CA -0.800 57.434 58.200 0.056 0.000 1.016 177 S CB 0.480 63.702 63.200 0.036 0.000 0.977 177 S HN -0.010 nan 8.310 nan 0.000 0.546 178 R N 1.262 121.812 120.500 0.083 0.000 2.608 178 R HA 0.467 4.808 4.340 0.001 0.000 0.255 178 R C -1.987 174.397 176.300 0.139 0.000 1.086 178 R CA -2.237 53.918 56.100 0.092 0.000 1.125 178 R CB -0.071 30.275 30.300 0.076 0.000 1.193 178 R HN -0.059 nan 8.270 nan 0.000 0.553 179 P HA -0.149 nan 4.420 nan 0.000 0.218 179 P C 0.998 178.424 177.300 0.210 0.000 1.146 179 P CA 1.296 64.532 63.100 0.227 0.000 0.813 179 P CB 0.089 31.898 31.700 0.182 0.000 0.778 180 G N 0.071 108.959 108.800 0.147 0.000 2.432 180 G HA2 -0.276 3.684 3.960 0.001 0.000 0.219 180 G HA3 -0.276 3.684 3.960 0.001 0.000 0.219 180 G C 1.620 176.630 174.900 0.185 0.000 1.135 180 G CA 0.425 45.603 45.100 0.129 0.000 0.767 180 G HN 0.245 nan 8.290 nan 0.000 0.550 181 E N -0.181 120.148 120.200 0.216 0.000 2.106 181 E HA -0.142 4.209 4.350 0.001 0.000 0.192 181 E C 2.070 178.877 176.600 0.345 0.000 0.984 181 E CA 0.848 57.409 56.400 0.268 0.000 0.806 181 E CB -0.334 29.500 29.700 0.224 0.000 0.750 181 E HN 0.505 nan 8.360 nan 0.000 0.458 182 W N 1.521 122.881 121.300 0.100 0.000 2.381 182 W HA -0.092 4.569 4.660 0.001 0.000 0.301 182 W C 2.120 178.680 176.519 0.067 0.000 1.205 182 W CA 0.994 58.383 57.345 0.073 0.000 1.285 182 W CB -0.874 28.616 29.460 0.050 0.000 1.133 182 W HN 0.048 nan 8.180 nan 0.000 0.521 183 L N -0.414 120.907 121.223 0.163 0.000 2.017 183 L HA -0.258 4.083 4.340 0.001 0.000 0.208 183 L C 2.386 179.320 176.870 0.106 0.000 1.073 183 L CA 1.451 56.299 54.840 0.013 0.000 0.745 183 L CB -1.284 40.771 42.059 -0.007 0.000 0.894 183 L HN -0.265 nan 8.230 nan 0.000 0.432 184 V N -0.325 119.703 119.914 0.190 0.000 2.358 184 V HA -0.276 3.844 4.120 0.001 0.000 0.246 184 V C 2.630 178.924 176.094 0.333 0.000 1.047 184 V CA 1.895 64.372 62.300 0.294 0.000 1.035 184 V CB -0.626 31.424 31.823 0.379 0.000 0.658 184 V HN 0.437 nan 8.190 nan 0.000 0.452 185 R N 0.425 121.041 120.500 0.194 0.000 2.081 185 R HA -0.217 4.124 4.340 0.001 0.000 0.235 185 R C 2.312 178.547 176.300 -0.107 0.000 1.131 185 R CA 1.838 57.827 56.100 -0.184 0.000 0.960 185 R CB -0.202 30.101 30.300 0.005 0.000 0.856 185 R HN 0.320 nan 8.270 nan 0.000 0.436 186 K N -0.078 120.355 120.400 0.055 0.000 2.148 186 K HA -0.137 4.183 4.320 0.001 0.000 0.204 186 K C 1.642 178.219 176.600 -0.039 0.000 1.050 186 K CA 1.296 57.587 56.287 0.007 0.000 0.942 186 K CB -0.485 31.999 32.500 -0.028 0.000 0.724 186 K HN 0.220 nan 8.250 nan 0.000 0.446 187 F N -0.300 119.565 119.950 -0.142 0.000 2.171 187 F HA -0.094 4.434 4.527 0.001 0.000 0.300 187 F C 1.249 176.835 175.800 -0.356 0.000 1.090 187 F CA 1.377 59.228 58.000 -0.249 0.000 1.293 187 F CB -0.147 38.675 39.000 -0.297 0.000 1.013 187 F HN -0.004 nan 8.300 nan 0.000 0.486 188 F N 0.472 120.307 119.950 -0.190 0.000 2.780 188 F HA 0.331 4.858 4.527 0.001 0.000 0.299 188 F C 1.318 176.920 175.800 -0.329 0.000 1.146 188 F CA 0.897 58.718 58.000 -0.299 0.000 1.428 188 F CB -0.291 38.496 39.000 -0.355 0.000 1.115 188 F HN 0.166 nan 8.300 nan 0.000 0.583 189 G N -0.675 108.020 108.800 -0.174 0.000 2.315 189 G HA2 0.007 3.968 3.960 0.001 0.000 0.296 189 G HA3 0.007 3.968 3.960 0.001 0.000 0.296 189 G C -1.063 173.764 174.900 -0.121 0.000 1.289 189 G CA -0.563 44.449 45.100 -0.147 0.000 0.996 189 G HN -0.014 nan 8.290 nan 0.000 0.487 190 S N 0.128 115.778 115.700 -0.083 0.000 2.411 190 S HA 0.684 5.154 4.470 0.001 0.000 0.304 190 S C 0.080 174.646 174.600 -0.058 0.000 1.098 190 S CA -0.381 57.791 58.200 -0.047 0.000 1.068 190 S CB -0.923 62.263 63.200 -0.024 0.000 1.032 190 S HN 0.638 nan 8.310 nan 0.000 0.511 191 L N 5.650 126.826 121.223 -0.078 0.000 2.333 191 L HA 0.670 5.010 4.340 0.001 0.000 0.263 191 L C -1.952 174.928 176.870 0.017 0.000 1.014 191 L CA -2.381 52.417 54.840 -0.070 0.000 0.820 191 L CB 1.956 43.840 42.059 -0.292 0.000 1.352 191 L HN 0.439 nan 8.230 nan 0.000 0.421 192 P HA 0.082 nan 4.420 nan 0.000 0.274 192 P C -0.543 176.831 177.300 0.124 0.000 1.231 192 P CA -0.307 62.846 63.100 0.088 0.000 0.790 192 P CB 0.887 32.644 31.700 0.094 0.000 0.951 193 D N 0.318 120.760 120.400 0.070 0.000 2.354 193 D HA -0.098 4.542 4.640 0.001 0.000 0.216 193 D C 1.335 177.694 176.300 0.098 0.000 0.970 193 D CA 1.358 55.398 54.000 0.066 0.000 0.905 193 D CB -0.059 40.743 40.800 0.005 0.000 0.903 193 D HN 0.446 nan 8.370 nan 0.000 0.508 194 S N -1.326 114.436 115.700 0.103 0.000 2.554 194 S HA 0.018 4.488 4.470 0.001 0.000 0.226 194 S C 1.458 176.116 174.600 0.097 0.000 0.980 194 S CA -0.776 57.461 58.200 0.061 0.000 0.939 194 S CB -0.416 62.789 63.200 0.008 0.000 0.832 194 S HN 0.364 nan 8.310 nan 0.000 0.486 195 W N 2.943 124.250 121.300 0.012 0.000 2.335 195 W HA -0.099 4.562 4.660 0.001 0.000 0.311 195 W C 2.190 178.760 176.519 0.085 0.000 1.213 195 W CA 1.763 59.138 57.345 0.049 0.000 1.274 195 W CB -0.626 28.870 29.460 0.059 0.000 1.148 195 W HN 0.356 nan 8.180 nan 0.000 0.498 196 A N -0.049 122.756 122.820 -0.024 0.000 1.978 196 A HA -0.225 4.096 4.320 0.001 0.000 0.220 196 A C 2.002 179.412 177.584 -0.291 0.000 1.170 196 A CA 2.190 54.038 52.037 -0.316 0.000 0.636 196 A CB -1.255 17.771 19.000 0.043 0.000 0.810 196 A HN 0.302 nan 8.150 nan 0.000 0.448 197 S N -0.541 115.010 115.700 -0.249 0.000 2.469 197 S HA -0.030 4.440 4.470 0.001 0.000 0.238 197 S C 1.859 176.237 174.600 -0.369 0.000 0.998 197 S CA 0.859 58.824 58.200 -0.392 0.000 0.957 197 S CB -0.342 62.506 63.200 -0.587 0.000 0.764 197 S HN 0.785 nan 8.310 nan 0.000 0.514 198 G N 0.239 108.779 108.800 -0.434 0.000 2.464 198 G HA2 -0.081 3.879 3.960 0.001 0.000 0.217 198 G HA3 -0.081 3.879 3.960 0.001 0.000 0.217 198 G C 0.776 175.198 174.900 -0.797 0.000 1.138 198 G CA 0.318 45.051 45.100 -0.612 0.000 0.793 198 G HN 0.610 nan 8.290 nan 0.000 0.539 199 H N -0.878 117.971 119.070 -0.369 0.000 3.058 199 H HA 0.368 4.925 4.556 0.001 0.000 0.266 199 H C 0.651 175.872 175.328 -0.179 0.000 1.135 199 H CA 0.100 55.977 56.048 -0.286 0.000 1.174 199 H CB 0.717 30.221 29.762 -0.429 0.000 1.581 199 H HN 0.365 nan 8.280 nan 0.000 0.553 200 S N -0.519 115.156 115.700 -0.042 0.000 2.671 200 S HA 0.725 5.195 4.470 0.001 0.000 0.277 200 S C -1.205 173.467 174.600 0.120 0.000 1.165 200 S CA -0.666 57.545 58.200 0.018 0.000 0.822 200 S CB 2.331 65.528 63.200 -0.005 0.000 1.150 200 S HN 0.103 nan 8.310 nan 0.000 0.479 201 V N 0.956 120.900 119.914 0.050 0.000 2.966 201 V HA 0.569 4.689 4.120 0.001 0.000 0.288 201 V C -3.174 172.872 176.094 -0.080 0.000 1.380 201 V CA -1.619 60.642 62.300 -0.065 0.000 0.966 201 V CB 2.317 33.968 31.823 -0.287 0.000 1.115 201 V HN 0.864 nan 8.190 nan 0.000 0.436 202 P HA 0.150 nan 4.420 nan 0.000 0.271 202 P C 0.693 177.942 177.300 -0.085 0.000 1.216 202 P CA 0.326 63.393 63.100 -0.055 0.000 0.776 202 P CB 1.374 33.052 31.700 -0.036 0.000 0.881 203 V N 4.578 124.456 119.914 -0.060 0.000 2.392 203 V HA -0.201 3.919 4.120 0.001 0.000 0.249 203 V C 1.868 177.907 176.094 -0.092 0.000 1.059 203 V CA 2.649 64.905 62.300 -0.072 0.000 1.051 203 V CB -0.815 30.978 31.823 -0.051 0.000 0.658 203 V HN 0.450 nan 8.190 nan 0.000 0.455 204 V N -2.222 117.646 119.914 -0.077 0.000 2.515 204 V HA -0.174 3.946 4.120 0.001 0.000 0.250 204 V C 2.309 178.343 176.094 -0.100 0.000 1.058 204 V CA 2.540 64.791 62.300 -0.082 0.000 1.064 204 V CB -1.715 30.073 31.823 -0.057 0.000 0.675 204 V HN 0.555 nan 8.190 nan 0.000 0.461 205 T N 0.712 115.201 114.554 -0.109 0.000 2.821 205 T HA -0.068 4.282 4.350 0.001 0.000 0.267 205 T C 2.000 176.611 174.700 -0.149 0.000 1.046 205 T CA 1.726 63.748 62.100 -0.130 0.000 1.139 205 T CB -0.204 68.553 68.868 -0.185 0.000 0.871 205 T HN 0.399 nan 8.240 nan 0.000 0.454 206 V N 1.181 120.998 119.914 -0.160 0.000 2.295 206 V HA -0.133 3.988 4.120 0.001 0.000 0.246 206 V C 2.643 178.601 176.094 -0.226 0.000 1.049 206 V CA 1.287 63.486 62.300 -0.168 0.000 1.024 206 V CB -0.667 31.067 31.823 -0.149 0.000 0.648 206 V HN 0.301 nan 8.190 nan 0.000 0.447 207 V N -0.188 119.599 119.914 -0.212 0.000 2.343 207 V HA -0.243 3.878 4.120 0.001 0.000 0.247 207 V C 2.590 178.552 176.094 -0.219 0.000 1.051 207 V CA 2.018 64.166 62.300 -0.253 0.000 1.036 207 V CB -0.749 30.945 31.823 -0.215 0.000 0.654 207 V HN 0.468 nan 8.190 nan 0.000 0.451 208 R N -0.003 120.404 120.500 -0.155 0.000 2.096 208 R HA -0.107 4.233 4.340 0.001 0.000 0.235 208 R C 2.409 178.652 176.300 -0.096 0.000 1.127 208 R CA 1.410 57.440 56.100 -0.117 0.000 0.968 208 R CB -0.540 29.709 30.300 -0.086 0.000 0.861 208 R HN 0.543 nan 8.270 nan 0.000 0.440 209 A N 0.972 123.738 122.820 -0.090 0.000 1.898 209 A HA -0.158 4.162 4.320 0.001 0.000 0.216 209 A C 2.159 179.744 177.584 0.002 0.000 1.181 209 A CA 1.263 53.294 52.037 -0.010 0.000 0.620 209 A CB -0.383 18.643 19.000 0.043 0.000 0.819 209 A HN 0.178 nan 8.150 nan 0.000 0.442 210 M N -0.623 118.846 119.600 -0.218 0.000 2.108 210 M HA -0.114 4.366 4.480 0.001 0.000 0.261 210 M C 1.983 178.271 176.300 -0.020 0.000 1.066 210 M CA 1.430 56.549 55.300 -0.301 0.000 1.107 210 M CB -0.441 31.815 32.600 -0.572 0.000 1.356 210 M HN 0.364 nan 8.290 nan 0.000 0.406 211 L N -0.838 120.323 121.223 -0.103 0.000 2.240 211 L HA -0.112 4.228 4.340 0.001 0.000 0.211 211 L C 1.749 178.567 176.870 -0.088 0.000 1.106 211 L CA 0.926 55.714 54.840 -0.087 0.000 0.793 211 L CB -0.704 41.267 42.059 -0.147 0.000 0.927 211 L HN 0.413 nan 8.230 nan 0.000 0.446 212 N N 0.215 118.883 118.700 -0.054 0.000 2.270 212 N HA -0.181 4.559 4.740 0.001 0.000 0.181 212 N C 1.593 177.096 175.510 -0.011 0.000 1.016 212 N CA 0.900 53.923 53.050 -0.044 0.000 0.870 212 N CB 0.012 38.486 38.487 -0.022 0.000 0.979 212 N HN 0.256 nan 8.380 nan 0.000 0.431 213 N N 0.704 119.441 118.700 0.062 0.000 2.216 213 N HA -0.069 4.672 4.740 0.001 0.000 0.183 213 N C 1.562 177.138 175.510 0.110 0.000 1.017 213 N CA 0.387 53.507 53.050 0.117 0.000 0.861 213 N CB -0.114 38.529 38.487 0.260 0.000 0.986 213 N HN -0.052 nan 8.380 nan 0.000 0.428 214 V N 0.313 120.287 119.914 0.100 0.000 2.594 214 V HA -0.125 3.996 4.120 0.001 0.000 0.253 214 V C 1.821 177.785 176.094 -0.217 0.000 1.069 214 V CA 1.686 64.033 62.300 0.078 0.000 1.082 214 V CB -0.273 31.613 31.823 0.105 0.000 0.680 214 V HN 0.438 nan 8.190 nan 0.000 0.469 215 V N -1.956 117.758 119.914 -0.333 0.000 3.623 215 V HA 0.253 4.373 4.120 0.001 0.000 0.271 215 V C 1.198 177.262 176.094 -0.051 0.000 1.248 215 V CA 0.065 62.152 62.300 -0.356 0.000 1.156 215 V CB -0.836 30.772 31.823 -0.359 0.000 0.870 215 V HN 0.395 nan 8.190 nan 0.000 0.453 216 R N 1.649 122.137 120.500 -0.020 0.000 2.490 216 R HA 0.398 4.739 4.340 0.001 0.000 0.280 216 R C -2.373 173.949 176.300 0.036 0.000 1.077 216 R CA -1.610 54.498 56.100 0.013 0.000 1.065 216 R CB 0.129 30.434 30.300 0.008 0.000 1.003 216 R HN 0.260 nan 8.270 nan 0.000 0.470 217 P HA -0.028 nan 4.420 nan 0.000 0.268 217 P C -0.573 176.734 177.300 0.011 0.000 1.205 217 P CA -0.066 63.059 63.100 0.041 0.000 0.771 217 P CB 0.500 32.220 31.700 0.033 0.000 0.858 218 R N 2.599 123.101 120.500 0.002 0.000 2.585 218 R HA -0.019 4.322 4.340 0.001 0.000 0.275 218 R C 0.405 176.696 176.300 -0.016 0.000 1.018 218 R CA 0.811 56.891 56.100 -0.033 0.000 1.072 218 R CB 0.164 30.445 30.300 -0.031 0.000 0.953 218 R HN 0.513 nan 8.270 nan 0.000 0.419 219 D N 1.807 122.194 120.400 -0.023 0.000 3.028 219 D HA 0.133 4.774 4.640 0.001 0.000 0.205 219 D C -0.613 175.682 176.300 -0.008 0.000 1.489 219 D CA 0.246 54.239 54.000 -0.011 0.000 1.452 219 D CB 0.458 41.251 40.800 -0.012 0.000 1.052 219 D HN 0.246 nan 8.370 nan 0.000 0.221 220 K N 1.503 121.896 120.400 -0.013 0.000 2.202 220 K HA 0.118 4.438 4.320 0.001 0.000 0.264 220 K C 0.803 177.408 176.600 0.009 0.000 1.010 220 K CA -0.082 56.204 56.287 -0.003 0.000 0.940 220 K CB 1.133 33.627 32.500 -0.010 0.000 0.983 220 K HN 0.330 nan 8.250 nan 0.000 0.475 221 Q N 1.472 121.292 119.800 0.034 0.000 2.119 221 Q HA -0.042 4.299 4.340 0.001 0.000 0.201 221 Q C 0.104 176.170 176.000 0.110 0.000 0.972 221 Q CA 1.188 57.034 55.803 0.072 0.000 0.847 221 Q CB 0.316 29.103 28.738 0.081 0.000 0.903 221 Q HN 0.545 nan 8.270 nan 0.000 0.433 222 M N 0.959 120.606 119.600 0.079 0.000 2.321 222 M HA 0.342 4.822 4.480 0.001 0.000 0.315 222 M C -1.847 174.427 176.300 -0.044 0.000 1.052 222 M CA -0.385 54.954 55.300 0.066 0.000 0.936 222 M CB 2.086 34.758 32.600 0.121 0.000 1.639 222 M HN -0.074 nan 8.290 nan 0.000 0.433 223 E N 4.506 124.624 120.200 -0.136 0.000 2.248 223 E HA 0.570 4.921 4.350 0.001 0.000 0.267 223 E C -1.702 174.718 176.600 -0.301 0.000 0.877 223 E CA -0.793 55.498 56.400 -0.182 0.000 0.759 223 E CB 3.178 32.773 29.700 -0.174 0.000 1.182 223 E HN 0.677 nan 8.360 nan 0.000 0.418 224 L N 3.858 124.928 121.223 -0.254 0.000 2.404 224 L HA 0.399 4.739 4.340 0.001 0.000 0.272 224 L C -1.869 174.852 176.870 -0.248 0.000 0.980 224 L CA -0.851 53.816 54.840 -0.289 0.000 0.836 224 L CB 0.829 42.773 42.059 -0.192 0.000 1.238 224 L HN 0.451 nan 8.230 nan 0.000 0.408 225 L N 5.122 126.145 121.223 -0.333 0.000 2.280 225 L HA 0.458 4.799 4.340 0.001 0.000 0.287 225 L C 0.292 177.102 176.870 -0.099 0.000 1.023 225 L CA -0.169 54.549 54.840 -0.205 0.000 0.819 225 L CB 1.248 43.171 42.059 -0.227 0.000 1.212 225 L HN 0.525 nan 8.230 nan 0.000 0.420 226 E N 1.249 121.417 120.200 -0.053 0.000 2.351 226 E HA 0.070 4.421 4.350 0.001 0.000 0.255 226 E C 0.623 177.231 176.600 0.014 0.000 1.188 226 E CA -0.210 56.179 56.400 -0.018 0.000 0.940 226 E CB 0.621 30.308 29.700 -0.023 0.000 1.094 226 E HN 0.461 nan 8.360 nan 0.000 0.474 227 N N 0.759 119.472 118.700 0.022 0.000 2.094 227 N HA -0.231 4.510 4.740 0.001 0.000 0.191 227 N C 1.486 177.062 175.510 0.110 0.000 1.023 227 N CA 1.841 54.924 53.050 0.055 0.000 0.857 227 N CB 0.038 38.547 38.487 0.037 0.000 1.013 227 N HN 0.194 nan 8.380 nan 0.000 0.426 228 K N 0.411 120.844 120.400 0.056 0.000 2.026 228 K HA 0.060 4.381 4.320 0.001 0.000 0.208 228 K C 1.751 178.394 176.600 0.073 0.000 1.048 228 K CA 1.563 57.883 56.287 0.054 0.000 0.929 228 K CB -0.829 31.664 32.500 -0.012 0.000 0.713 228 K HN 0.212 nan 8.250 nan 0.000 0.439 229 A N 0.558 123.401 122.820 0.039 0.000 1.972 229 A HA -0.075 4.245 4.320 0.001 0.000 0.219 229 A C 2.265 179.883 177.584 0.057 0.000 1.169 229 A CA 1.620 53.676 52.037 0.033 0.000 0.635 229 A CB -0.632 18.369 19.000 0.001 0.000 0.810 229 A HN 0.373 nan 8.150 nan 0.000 0.446 230 I N -1.491 119.119 120.570 0.066 0.000 2.202 230 I HA -0.231 3.939 4.170 0.001 0.000 0.242 230 I C 2.508 178.628 176.117 0.004 0.000 1.091 230 I CA 1.214 62.546 61.300 0.054 0.000 1.368 230 I CB -0.521 37.503 38.000 0.039 0.000 1.058 230 I HN 0.409 nan 8.210 nan 0.000 0.410 231 H N 0.810 119.882 119.070 0.003 0.000 2.352 231 H HA -0.176 4.381 4.556 0.001 0.000 0.299 231 H C 1.798 177.122 175.328 -0.007 0.000 1.097 231 H CA 1.809 57.851 56.048 -0.010 0.000 1.311 231 H CB -0.127 29.620 29.762 -0.025 0.000 1.377 231 H HN 0.353 nan 8.280 nan 0.000 0.504 232 D N 0.431 120.904 120.400 0.121 0.000 2.097 232 D HA -0.116 4.524 4.640 0.001 0.000 0.197 232 D C 2.320 178.644 176.300 0.041 0.000 0.984 232 D CA 0.437 54.476 54.000 0.064 0.000 0.826 232 D CB -0.362 40.462 40.800 0.041 0.000 0.973 232 D HN 0.192 nan 8.370 nan 0.000 0.460 233 L N 0.383 121.630 121.223 0.039 0.000 2.240 233 L HA 0.166 4.507 4.340 0.001 0.000 0.211 233 L C 1.955 178.833 176.870 0.013 0.000 1.106 233 L CA 1.274 56.132 54.840 0.030 0.000 0.793 233 L CB -0.446 41.642 42.059 0.050 0.000 0.927 233 L HN 0.016 nan 8.230 nan 0.000 0.446 234 G N -0.095 108.706 108.800 0.002 0.000 2.920 234 G HA2 -0.075 3.886 3.960 0.001 0.000 0.208 234 G HA3 -0.075 3.886 3.960 0.001 0.000 0.208 234 G C 0.280 175.167 174.900 -0.022 0.000 1.159 234 G CA -0.255 44.827 45.100 -0.030 0.000 0.784 234 G HN 0.533 nan 8.290 nan 0.000 0.535 235 K N -0.102 120.299 120.400 0.002 0.000 2.558 235 K HA 0.181 4.501 4.320 0.001 0.000 0.269 235 K C -0.171 176.427 176.600 -0.004 0.000 0.999 235 K CA 0.876 57.169 56.287 0.009 0.000 1.103 235 K CB -0.007 32.499 32.500 0.010 0.000 0.800 235 K HN 0.483 nan 8.250 nan 0.000 0.475 236 A N 0.000 122.820 122.820 0.000 0.000 2.254 236 A HA 0.000 4.321 4.320 0.001 0.000 0.244 236 A CA 0.000 nan 52.037 nan 0.000 0.836 236 A CB 0.000 19.000 19.000 0.001 0.000 0.831 236 A HN 0.000 nan 8.150 nan 0.000 0.486