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 1i39_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKAGIDEAGK GCVIGPLVVA GVACSDEDRL RKLGVKDSKK LSQGRREELA DATA SEQUENCE EEIRKICRTE VLKVSPENLD ERMAAKTINE ILKECYAEII LRLKPEIAYV DATA SEQUENCE DSPDVIPERL SRELEEITGL RVVAEHKADE KYPLVAAASI IAKVEREREI DATA SEQUENCE ERLKEKFGDF GSGYASDPRT REVLKEWIAS GRIPSCVRMR WKTVSNLRQK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.041 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 K N 0.708 121.148 120.400 0.066 0.000 2.139 2 K HA 0.928 5.248 4.320 -0.000 0.000 0.243 2 K C -0.861 175.796 176.600 0.095 0.000 0.983 2 K CA -0.757 55.597 56.287 0.113 0.000 0.890 2 K CB 2.074 34.702 32.500 0.213 0.000 1.090 2 K HN 0.679 nan 8.250 nan 0.000 0.445 3 A N 0.249 123.139 122.820 0.116 0.000 2.539 3 A HA 0.722 5.042 4.320 -0.000 0.000 0.296 3 A C -0.912 176.732 177.584 0.100 0.000 1.073 3 A CA -0.666 51.416 52.037 0.074 0.000 0.700 3 A CB 1.888 20.902 19.000 0.025 0.000 1.296 3 A HN 0.703 nan 8.150 nan 0.000 0.405 4 G N 0.567 109.398 108.800 0.052 0.000 2.452 4 G HA2 0.632 4.592 3.960 -0.000 0.000 0.324 4 G HA3 0.632 4.592 3.960 -0.000 0.000 0.324 4 G C -0.885 174.007 174.900 -0.013 0.000 1.214 4 G CA -0.447 44.670 45.100 0.028 0.000 0.947 4 G HN 0.559 nan 8.290 nan 0.000 0.478 5 I N 1.289 121.819 120.570 -0.068 0.000 2.582 5 I HA 0.569 4.739 4.170 -0.000 0.000 0.292 5 I C -1.079 174.975 176.117 -0.105 0.000 1.066 5 I CA -0.697 60.543 61.300 -0.101 0.000 1.053 5 I CB 2.075 39.934 38.000 -0.235 0.000 1.241 5 I HN 0.421 nan 8.210 nan 0.000 0.421 6 D N 3.002 123.426 120.400 0.039 0.000 2.759 6 D HA 0.595 5.235 4.640 -0.000 0.000 0.321 6 D C -1.302 175.142 176.300 0.239 0.000 1.267 6 D CA -0.069 54.007 54.000 0.128 0.000 0.933 6 D CB 2.505 43.353 40.800 0.080 0.000 1.431 6 D HN 0.640 nan 8.370 nan 0.000 0.504 7 E N -0.607 119.719 120.200 0.210 0.000 2.446 7 E HA 0.835 5.185 4.350 -0.000 0.000 0.276 7 E C -1.733 174.937 176.600 0.116 0.000 0.969 7 E CA -1.071 55.425 56.400 0.161 0.000 0.800 7 E CB 1.505 31.292 29.700 0.145 0.000 1.341 7 E HN 0.409 nan 8.360 nan 0.000 0.460 8 A N -0.113 122.763 122.820 0.093 0.000 2.459 8 A HA 0.728 5.048 4.320 -0.000 0.000 0.296 8 A C 0.523 178.155 177.584 0.079 0.000 1.039 8 A CA -0.324 51.770 52.037 0.095 0.000 0.698 8 A CB 0.910 19.961 19.000 0.084 0.000 1.261 8 A HN 1.799 nan 8.150 nan 0.000 0.405 9 G N 1.940 110.804 108.800 0.108 0.000 2.141 9 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.231 9 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.231 9 G C 0.883 175.772 174.900 -0.018 0.000 0.984 9 G CA 0.856 45.972 45.100 0.027 0.000 0.660 9 G HN 1.438 nan 8.290 nan 0.000 0.525 10 K N -0.232 120.212 120.400 0.073 0.000 2.147 10 K HA 0.162 4.482 4.320 -0.000 0.000 0.205 10 K C 2.143 178.852 176.600 0.181 0.000 1.049 10 K CA 1.565 57.918 56.287 0.110 0.000 0.936 10 K CB -0.251 32.324 32.500 0.126 0.000 0.722 10 K HN 0.609 nan 8.250 nan 0.000 0.446 11 G N 0.643 109.553 108.800 0.183 0.000 3.088 11 G HA2 0.025 3.985 3.960 -0.000 0.000 0.217 11 G HA3 0.025 3.985 3.960 -0.000 0.000 0.217 11 G C -0.094 174.742 174.900 -0.106 0.000 1.159 11 G CA -0.488 44.774 45.100 0.270 0.000 0.760 11 G HN 0.346 nan 8.290 nan 0.000 0.550 12 C N 0.706 119.646 119.300 -0.599 0.000 2.656 12 C HA 0.365 4.825 4.460 -0.000 0.000 0.391 12 C C 2.130 176.457 174.990 -1.105 0.000 1.300 12 C CA 0.096 58.479 59.018 -1.059 0.000 2.302 12 C CB 1.138 28.316 27.740 -0.938 0.000 2.655 12 C HN 0.397 nan 8.230 nan 0.000 0.656 13 V N 2.149 121.531 119.914 -0.886 0.000 3.565 13 V HA 0.426 4.546 4.120 -0.000 0.000 0.260 13 V C 0.419 176.173 176.094 -0.566 0.000 1.231 13 V CA 0.672 62.438 62.300 -0.890 0.000 1.100 13 V CB -0.577 30.956 31.823 -0.484 0.000 0.807 13 V HN 0.665 nan 8.190 nan 0.000 0.454 14 I N 1.292 121.574 120.570 -0.480 0.000 2.569 14 I HA 0.794 4.964 4.170 -0.000 0.000 0.296 14 I C 0.534 176.458 176.117 -0.322 0.000 1.028 14 I CA -0.055 61.015 61.300 -0.385 0.000 1.082 14 I CB 1.605 39.342 38.000 -0.439 0.000 1.264 14 I HN 0.429 nan 8.210 nan 0.000 0.429 15 G N 5.951 114.599 108.800 -0.254 0.000 2.712 15 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.683 15 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.683 15 G C -3.137 171.678 174.900 -0.143 0.000 1.320 15 G CA -1.036 43.974 45.100 -0.151 0.000 0.847 15 G HN 0.446 nan 8.290 nan 0.000 0.553 16 P HA 0.545 nan 4.420 nan 0.000 0.276 16 P C -0.510 176.753 177.300 -0.062 0.000 1.261 16 P CA -0.566 62.497 63.100 -0.062 0.000 0.800 16 P CB 1.336 33.022 31.700 -0.024 0.000 1.066 17 L N 1.297 122.495 121.223 -0.041 0.000 2.282 17 L HA 0.428 4.768 4.340 -0.000 0.000 0.288 17 L C -1.003 175.865 176.870 -0.002 0.000 1.033 17 L CA -0.515 54.311 54.840 -0.024 0.000 0.807 17 L CB 1.130 43.179 42.059 -0.017 0.000 1.209 17 L HN 0.043 nan 8.230 nan 0.000 0.423 18 V N 5.830 125.753 119.914 0.016 0.000 2.448 18 V HA 0.595 4.715 4.120 -0.000 0.000 0.295 18 V C -0.516 175.608 176.094 0.051 0.000 1.025 18 V CA -0.640 61.679 62.300 0.031 0.000 0.859 18 V CB 1.846 33.691 31.823 0.038 0.000 0.988 18 V HN 0.561 nan 8.190 nan 0.000 0.431 19 V N 3.724 123.673 119.914 0.057 0.000 2.487 19 V HA 0.920 5.040 4.120 -0.000 0.000 0.298 19 V C 0.131 176.284 176.094 0.097 0.000 1.028 19 V CA -0.362 61.998 62.300 0.100 0.000 0.860 19 V CB 1.665 33.544 31.823 0.094 0.000 0.991 19 V HN 1.040 nan 8.190 nan 0.000 0.427 20 A N 3.163 126.049 122.820 0.109 0.000 2.454 20 A HA 1.005 5.325 4.320 -0.000 0.000 0.302 20 A C -0.153 177.473 177.584 0.070 0.000 1.079 20 A CA -0.250 51.833 52.037 0.077 0.000 0.731 20 A CB 2.145 21.181 19.000 0.060 0.000 1.299 20 A HN 1.176 nan 8.150 nan 0.000 0.413 21 G N -0.501 108.329 108.800 0.050 0.000 2.591 21 G HA2 0.607 4.567 3.960 -0.000 0.000 0.306 21 G HA3 0.607 4.567 3.960 -0.000 0.000 0.306 21 G C -1.573 173.343 174.900 0.028 0.000 1.334 21 G CA -0.507 44.613 45.100 0.033 0.000 0.981 21 G HN 1.054 nan 8.290 nan 0.000 0.491 22 V N 0.453 120.381 119.914 0.023 0.000 2.638 22 V HA 0.814 4.934 4.120 -0.000 0.000 0.306 22 V C -0.043 176.066 176.094 0.024 0.000 1.052 22 V CA -0.751 61.562 62.300 0.023 0.000 0.885 22 V CB 1.571 33.408 31.823 0.023 0.000 0.999 22 V HN 1.253 nan 8.190 nan 0.000 0.424 23 A N 3.615 126.449 122.820 0.023 0.000 2.359 23 A HA 0.825 5.145 4.320 -0.000 0.000 0.303 23 A C -0.683 176.914 177.584 0.021 0.000 1.066 23 A CA -0.388 51.663 52.037 0.025 0.000 0.730 23 A CB 1.231 20.244 19.000 0.022 0.000 1.211 23 A HN 0.885 nan 8.150 nan 0.000 0.439 24 C N 1.095 120.408 119.300 0.023 0.000 2.561 24 C HA 0.671 5.131 4.460 -0.000 0.000 0.319 24 C C 1.691 176.692 174.990 0.018 0.000 1.198 24 C CA 0.025 59.053 59.018 0.018 0.000 1.665 24 C CB 1.671 29.420 27.740 0.015 0.000 2.258 24 C HN 1.023 nan 8.230 nan 0.000 0.493 25 S N -0.892 114.817 115.700 0.015 0.000 2.524 25 S HA 0.060 4.530 4.470 -0.000 0.000 0.216 25 S C -0.053 174.555 174.600 0.013 0.000 0.987 25 S CA 0.623 58.832 58.200 0.014 0.000 0.909 25 S CB -0.090 63.117 63.200 0.012 0.000 0.781 25 S HN 0.846 nan 8.310 nan 0.000 0.521 26 D N 0.778 121.185 120.400 0.011 0.000 2.336 26 D HA 0.262 4.902 4.640 -0.000 0.000 0.248 26 D C 0.278 176.582 176.300 0.006 0.000 1.326 26 D CA -0.214 53.791 54.000 0.008 0.000 0.973 26 D CB 1.414 42.217 40.800 0.006 0.000 1.255 26 D HN 0.138 nan 8.370 nan 0.000 0.558 27 E N 1.534 121.738 120.200 0.006 0.000 2.106 27 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 27 E C 0.692 177.290 176.600 -0.003 0.000 0.984 27 E CA 0.792 57.193 56.400 0.001 0.000 0.806 27 E CB 0.370 30.069 29.700 -0.001 0.000 0.750 27 E HN 0.444 nan 8.360 nan 0.000 0.458 28 D N 0.381 120.779 120.400 -0.002 0.000 2.219 28 D HA -0.143 4.497 4.640 -0.000 0.000 0.205 28 D C 1.961 178.259 176.300 -0.003 0.000 0.970 28 D CA 0.796 54.793 54.000 -0.005 0.000 0.851 28 D CB 0.088 40.886 40.800 -0.004 0.000 0.943 28 D HN -0.044 nan 8.370 nan 0.000 0.488 29 R N -0.524 119.975 120.500 -0.001 0.000 2.115 29 R HA -0.047 4.293 4.340 -0.000 0.000 0.226 29 R C 2.092 178.392 176.300 -0.000 0.000 1.100 29 R CA 0.550 56.650 56.100 0.000 0.000 0.980 29 R CB -0.202 30.099 30.300 0.002 0.000 0.875 29 R HN 0.227 nan 8.270 nan 0.000 0.445 30 L N 1.166 122.389 121.223 0.000 0.000 2.056 30 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 30 L C 2.033 178.901 176.870 -0.003 0.000 1.078 30 L CA 1.678 56.518 54.840 0.000 0.000 0.749 30 L CB -0.255 41.805 42.059 0.001 0.000 0.901 30 L HN 0.043 nan 8.230 nan 0.000 0.433 31 R N -0.277 120.220 120.500 -0.006 0.000 2.081 31 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 31 R C 2.331 178.627 176.300 -0.008 0.000 1.131 31 R CA 1.629 57.723 56.100 -0.010 0.000 0.960 31 R CB -0.553 29.738 30.300 -0.014 0.000 0.856 31 R HN 0.343 nan 8.270 nan 0.000 0.436 32 K N 1.333 121.730 120.400 -0.006 0.000 2.160 32 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 32 K C 1.828 178.425 176.600 -0.004 0.000 1.047 32 K CA 1.194 57.478 56.287 -0.005 0.000 0.930 32 K CB -0.067 32.431 32.500 -0.003 0.000 0.720 32 K HN 0.195 nan 8.250 nan 0.000 0.450 33 L N -0.291 120.930 121.223 -0.003 0.000 2.362 33 L HA -0.022 4.318 4.340 -0.000 0.000 0.219 33 L C 1.103 177.972 176.870 -0.002 0.000 1.134 33 L CA 0.801 55.640 54.840 -0.001 0.000 0.807 33 L CB -0.347 41.712 42.059 0.001 0.000 0.927 33 L HN 0.590 nan 8.230 nan 0.000 0.447 34 G N -0.021 108.776 108.800 -0.005 0.000 2.204 34 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 34 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 34 G C 0.766 175.663 174.900 -0.006 0.000 1.062 34 G CA 0.339 45.435 45.100 -0.006 0.000 0.798 34 G HN 0.242 nan 8.290 nan 0.000 0.496 35 V N -1.730 118.180 119.914 -0.005 0.000 2.515 35 V HA 0.020 4.140 4.120 -0.000 0.000 0.250 35 V C 2.536 178.626 176.094 -0.007 0.000 1.058 35 V CA 2.632 64.930 62.300 -0.003 0.000 1.064 35 V CB -0.456 31.367 31.823 -0.000 0.000 0.675 35 V HN 0.523 nan 8.190 nan 0.000 0.461 36 K N 1.980 122.372 120.400 -0.014 0.000 2.044 36 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 36 K C 1.085 177.674 176.600 -0.017 0.000 1.049 36 K CA 2.152 58.426 56.287 -0.020 0.000 0.927 36 K CB -0.353 32.131 32.500 -0.027 0.000 0.713 36 K HN 0.805 nan 8.250 nan 0.000 0.443 37 D N 0.062 120.454 120.400 -0.014 0.000 3.163 37 D HA 0.011 4.651 4.640 -0.000 0.000 0.284 37 D C 0.251 176.546 176.300 -0.008 0.000 1.368 37 D CA -0.237 53.756 54.000 -0.012 0.000 0.895 37 D CB 0.791 41.584 40.800 -0.012 0.000 1.061 37 D HN 0.158 nan 8.370 nan 0.000 0.496 38 S N -0.489 115.208 115.700 -0.006 0.000 2.524 38 S HA 0.017 4.487 4.470 -0.000 0.000 0.216 38 S C 1.588 176.186 174.600 -0.002 0.000 0.987 38 S CA -0.300 57.899 58.200 -0.003 0.000 0.909 38 S CB 0.111 63.311 63.200 0.001 0.000 0.781 38 S HN 0.138 nan 8.310 nan 0.000 0.521 39 K N 2.157 122.554 120.400 -0.005 0.000 2.152 39 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 39 K C 2.122 178.719 176.600 -0.007 0.000 1.048 39 K CA 1.549 57.832 56.287 -0.006 0.000 0.933 39 K CB -0.157 32.338 32.500 -0.009 0.000 0.721 39 K HN 0.692 nan 8.250 nan 0.000 0.447 40 K N 0.705 121.101 120.400 -0.007 0.000 2.365 40 K HA -0.015 4.305 4.320 -0.000 0.000 0.199 40 K C 0.564 177.161 176.600 -0.005 0.000 1.045 40 K CA 0.374 56.657 56.287 -0.007 0.000 0.962 40 K CB -0.179 32.317 32.500 -0.007 0.000 0.759 40 K HN -0.009 nan 8.250 nan 0.000 0.469 41 L N 3.202 124.423 121.223 -0.003 0.000 2.483 41 L HA 0.001 4.341 4.340 -0.000 0.000 0.276 41 L C 0.809 177.678 176.870 -0.001 0.000 1.213 41 L CA -0.445 54.394 54.840 -0.002 0.000 0.843 41 L CB 0.661 42.721 42.059 0.001 0.000 1.107 41 L HN 0.319 nan 8.230 nan 0.000 0.487 42 S N 1.159 116.858 115.700 -0.001 0.000 2.655 42 S HA 0.046 4.516 4.470 -0.000 0.000 0.265 42 S C 0.689 175.291 174.600 0.003 0.000 1.240 42 S CA -0.439 57.761 58.200 -0.001 0.000 0.986 42 S CB 1.236 64.435 63.200 -0.002 0.000 0.985 42 S HN 0.738 nan 8.310 nan 0.000 0.562 43 Q N 0.567 120.369 119.800 0.004 0.000 2.124 43 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 43 Q C 2.008 178.012 176.000 0.007 0.000 0.977 43 Q CA 1.764 57.572 55.803 0.008 0.000 0.850 43 Q CB -1.139 27.604 28.738 0.008 0.000 0.901 43 Q HN 0.969 nan 8.270 nan 0.000 0.429 44 G N 0.492 109.294 108.800 0.004 0.000 2.402 44 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 44 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 44 G C 1.505 176.407 174.900 0.004 0.000 1.162 44 G CA 0.250 45.352 45.100 0.003 0.000 0.777 44 G HN 0.153 nan 8.290 nan 0.000 0.539 45 R N 0.242 120.744 120.500 0.003 0.000 2.115 45 R HA 0.133 4.473 4.340 -0.000 0.000 0.226 45 R C 2.607 178.910 176.300 0.005 0.000 1.100 45 R CA 0.397 56.499 56.100 0.003 0.000 0.980 45 R CB -0.511 29.790 30.300 0.001 0.000 0.875 45 R HN 0.338 nan 8.270 nan 0.000 0.445 46 R N 0.486 120.990 120.500 0.007 0.000 2.081 46 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 46 R C 2.151 178.458 176.300 0.012 0.000 1.131 46 R CA 1.494 57.600 56.100 0.010 0.000 0.960 46 R CB -0.197 30.111 30.300 0.013 0.000 0.856 46 R HN 0.356 nan 8.270 nan 0.000 0.436 47 E N 1.038 121.245 120.200 0.012 0.000 2.085 47 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 47 E C 1.586 178.192 176.600 0.010 0.000 0.994 47 E CA 1.422 57.830 56.400 0.012 0.000 0.801 47 E CB 0.136 29.842 29.700 0.011 0.000 0.743 47 E HN 0.369 nan 8.360 nan 0.000 0.453 48 E N 0.102 120.307 120.200 0.008 0.000 2.077 48 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 48 E C 2.152 178.756 176.600 0.007 0.000 0.989 48 E CA 0.928 57.332 56.400 0.006 0.000 0.800 48 E CB -0.114 29.588 29.700 0.005 0.000 0.746 48 E HN 0.230 nan 8.360 nan 0.000 0.452 49 L N 1.018 122.246 121.223 0.007 0.000 2.083 49 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 49 L C 2.175 179.051 176.870 0.009 0.000 1.083 49 L CA 1.865 56.710 54.840 0.007 0.000 0.752 49 L CB -0.633 41.430 42.059 0.007 0.000 0.899 49 L HN 0.023 nan 8.230 nan 0.000 0.433 50 A N -0.818 122.009 122.820 0.012 0.000 1.908 50 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 50 A C 2.125 179.717 177.584 0.013 0.000 1.181 50 A CA 1.673 53.718 52.037 0.014 0.000 0.627 50 A CB -0.546 18.464 19.000 0.017 0.000 0.818 50 A HN 0.514 nan 8.150 nan 0.000 0.445 51 E N 0.115 120.321 120.200 0.011 0.000 2.110 51 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 51 E C 1.933 178.538 176.600 0.009 0.000 0.988 51 E CA 1.043 57.449 56.400 0.010 0.000 0.804 51 E CB -0.291 29.414 29.700 0.008 0.000 0.745 51 E HN 0.622 nan 8.360 nan 0.000 0.458 52 E N 0.479 120.684 120.200 0.008 0.000 2.106 52 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 52 E C 2.198 178.802 176.600 0.008 0.000 0.984 52 E CA 0.355 56.759 56.400 0.007 0.000 0.806 52 E CB -0.118 29.586 29.700 0.005 0.000 0.750 52 E HN 0.236 nan 8.360 nan 0.000 0.458 53 I N 1.012 121.587 120.570 0.009 0.000 2.163 53 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 53 I C 2.371 178.494 176.117 0.011 0.000 1.085 53 I CA 1.193 62.499 61.300 0.010 0.000 1.347 53 I CB -0.940 37.068 38.000 0.013 0.000 1.044 53 I HN 0.084 nan 8.210 nan 0.000 0.408 54 R N 0.745 121.252 120.500 0.012 0.000 2.159 54 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 54 R C 2.126 178.432 176.300 0.010 0.000 1.131 54 R CA 1.149 57.256 56.100 0.012 0.000 0.982 54 R CB -0.166 30.142 30.300 0.012 0.000 0.868 54 R HN 0.435 nan 8.270 nan 0.000 0.453 55 K N 0.367 120.773 120.400 0.009 0.000 2.296 55 K HA -0.015 4.305 4.320 -0.000 0.000 0.200 55 K C 1.819 178.423 176.600 0.008 0.000 1.048 55 K CA 0.907 57.199 56.287 0.008 0.000 0.966 55 K CB 0.251 32.755 32.500 0.007 0.000 0.754 55 K HN 0.356 nan 8.250 nan 0.000 0.466 56 I N -3.840 116.734 120.570 0.008 0.000 4.154 56 I HA 0.235 4.405 4.170 -0.000 0.000 0.334 56 I C -0.107 176.015 176.117 0.009 0.000 1.371 56 I CA -0.581 60.724 61.300 0.008 0.000 1.110 56 I CB 0.587 38.592 38.000 0.007 0.000 1.085 56 I HN -0.155 nan 8.210 nan 0.000 0.398 57 C N 0.810 120.116 119.300 0.011 0.000 2.994 57 C HA 0.535 4.995 4.460 -0.000 0.000 0.304 57 C C 0.076 175.074 174.990 0.013 0.000 1.273 57 C CA -0.822 58.204 59.018 0.013 0.000 1.537 57 C CB 2.073 29.821 27.740 0.014 0.000 2.001 57 C HN 0.420 nan 8.230 nan 0.000 0.471 58 R N 1.158 121.666 120.500 0.014 0.000 2.390 58 R HA 0.592 4.932 4.340 -0.000 0.000 0.291 58 R C -0.300 176.010 176.300 0.017 0.000 1.070 58 R CA 0.403 56.512 56.100 0.015 0.000 1.014 58 R CB 0.799 31.108 30.300 0.014 0.000 1.007 58 R HN 0.986 nan 8.270 nan 0.000 0.466 59 T N 0.473 115.037 114.554 0.018 0.000 2.900 59 T HA 0.455 4.805 4.350 -0.000 0.000 0.295 59 T C -0.958 173.755 174.700 0.022 0.000 1.044 59 T CA -1.041 61.071 62.100 0.021 0.000 0.995 59 T CB 2.135 71.016 68.868 0.021 0.000 1.072 59 T HN 0.450 nan 8.240 nan 0.000 0.473 60 E N 1.626 121.842 120.200 0.026 0.000 2.263 60 E HA 0.583 4.933 4.350 -0.000 0.000 0.268 60 E C -1.186 175.435 176.600 0.034 0.000 0.884 60 E CA -0.651 55.765 56.400 0.028 0.000 0.766 60 E CB 2.575 32.291 29.700 0.028 0.000 1.196 60 E HN 0.599 nan 8.360 nan 0.000 0.416 61 V N 3.306 123.239 119.914 0.032 0.000 2.680 61 V HA 0.558 4.678 4.120 -0.000 0.000 0.309 61 V C -0.320 175.794 176.094 0.033 0.000 1.052 61 V CA -0.919 61.402 62.300 0.036 0.000 0.908 61 V CB 2.357 34.199 31.823 0.031 0.000 1.001 61 V HN 0.548 nan 8.190 nan 0.000 0.431 62 L N 3.885 125.129 121.223 0.036 0.000 2.410 62 L HA 0.693 5.033 4.340 -0.000 0.000 0.270 62 L C -1.004 175.880 176.870 0.024 0.000 0.983 62 L CA -0.424 54.433 54.840 0.029 0.000 0.822 62 L CB 1.870 43.949 42.059 0.033 0.000 1.285 62 L HN 0.625 nan 8.230 nan 0.000 0.409 63 K N 4.494 124.904 120.400 0.016 0.000 2.397 63 K HA 0.628 4.948 4.320 -0.000 0.000 0.253 63 K C -1.498 175.104 176.600 0.003 0.000 0.932 63 K CA -0.753 55.541 56.287 0.010 0.000 0.795 63 K CB 2.791 35.298 32.500 0.012 0.000 1.159 63 K HN 0.348 nan 8.250 nan 0.000 0.424 64 V N 2.479 122.391 119.914 -0.003 0.000 2.378 64 V HA 0.185 4.305 4.120 -0.000 0.000 0.288 64 V C 0.193 176.278 176.094 -0.015 0.000 1.016 64 V CA -0.855 61.441 62.300 -0.007 0.000 0.840 64 V CB 1.207 33.026 31.823 -0.008 0.000 0.994 64 V HN 0.950 nan 8.190 nan 0.000 0.431 65 S N 5.272 120.963 115.700 -0.015 0.000 2.584 65 S HA 0.270 4.740 4.470 -0.000 0.000 0.270 65 S C -1.686 172.893 174.600 -0.035 0.000 1.346 65 S CA -0.704 57.481 58.200 -0.025 0.000 1.018 65 S CB 1.032 64.221 63.200 -0.018 0.000 0.899 65 S HN 0.494 nan 8.310 nan 0.000 0.542 66 P HA -0.140 nan 4.420 nan 0.000 0.215 66 P C 1.529 178.807 177.300 -0.037 0.000 1.153 66 P CA 1.532 64.590 63.100 -0.069 0.000 0.853 66 P CB 0.018 31.651 31.700 -0.111 0.000 0.788 67 E N -0.235 119.943 120.200 -0.038 0.000 2.058 67 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 67 E C 1.684 178.277 176.600 -0.011 0.000 0.997 67 E CA 1.596 57.980 56.400 -0.025 0.000 0.801 67 E CB -0.560 29.124 29.700 -0.027 0.000 0.746 67 E HN 0.265 nan 8.360 nan 0.000 0.450 68 N N -0.149 118.545 118.700 -0.010 0.000 2.244 68 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 68 N C 1.943 177.456 175.510 0.006 0.000 1.016 68 N CA 0.640 53.688 53.050 -0.003 0.000 0.866 68 N CB 0.024 38.508 38.487 -0.004 0.000 0.980 68 N HN 0.160 nan 8.380 nan 0.000 0.430 69 L N 0.820 122.049 121.223 0.011 0.000 2.056 69 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 69 L C 1.656 178.556 176.870 0.051 0.000 1.078 69 L CA 1.008 55.870 54.840 0.037 0.000 0.749 69 L CB -0.302 41.789 42.059 0.053 0.000 0.901 69 L HN 0.141 nan 8.230 nan 0.000 0.433 70 D N -0.265 120.161 120.400 0.044 0.000 2.149 70 D HA -0.227 4.413 4.640 -0.000 0.000 0.198 70 D C 2.027 178.341 176.300 0.022 0.000 0.990 70 D CA 1.125 55.152 54.000 0.044 0.000 0.839 70 D CB 0.057 40.874 40.800 0.028 0.000 0.948 70 D HN 0.365 nan 8.370 nan 0.000 0.460 71 E N 0.358 120.565 120.200 0.012 0.000 2.047 71 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 71 E C 2.039 178.642 176.600 0.004 0.000 0.987 71 E CA 0.652 57.055 56.400 0.005 0.000 0.799 71 E CB 0.202 29.902 29.700 0.001 0.000 0.752 71 E HN 0.147 nan 8.360 nan 0.000 0.449 72 R N -0.340 120.164 120.500 0.007 0.000 2.148 72 R HA 0.023 4.363 4.340 -0.000 0.000 0.223 72 R C 2.208 178.509 176.300 0.001 0.000 1.088 72 R CA 1.010 57.112 56.100 0.003 0.000 0.985 72 R CB -0.081 30.221 30.300 0.003 0.000 0.880 72 R HN 0.256 nan 8.270 nan 0.000 0.451 73 M N 0.108 119.713 119.600 0.008 0.000 2.686 73 M HA 0.022 4.502 4.480 -0.000 0.000 0.246 73 M C 2.039 178.329 176.300 -0.017 0.000 1.096 73 M CA 0.524 55.822 55.300 -0.004 0.000 1.076 73 M CB 0.095 32.700 32.600 0.008 0.000 1.504 73 M HN 0.225 nan 8.290 nan 0.000 0.524 74 A N 0.330 123.144 122.820 -0.011 0.000 1.930 74 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 74 A C 2.195 179.768 177.584 -0.018 0.000 1.175 74 A CA 1.868 53.896 52.037 -0.014 0.000 0.627 74 A CB -0.402 18.592 19.000 -0.009 0.000 0.815 74 A HN 0.487 nan 8.150 nan 0.000 0.443 75 A N -1.732 121.079 122.820 -0.015 0.000 2.288 75 A HA 0.402 4.722 4.320 -0.000 0.000 0.216 75 A C 0.779 178.352 177.584 -0.019 0.000 1.199 75 A CA 0.165 52.192 52.037 -0.016 0.000 0.891 75 A CB 0.285 19.278 19.000 -0.012 0.000 0.923 75 A HN 0.391 nan 8.150 nan 0.000 0.500 76 K N -0.224 120.163 120.400 -0.021 0.000 2.480 76 K HA 0.487 4.807 4.320 -0.000 0.000 0.258 76 K C -0.461 176.119 176.600 -0.033 0.000 0.990 76 K CA -0.368 55.905 56.287 -0.024 0.000 0.857 76 K CB 1.858 34.347 32.500 -0.018 0.000 1.384 76 K HN 0.221 nan 8.250 nan 0.000 0.446 77 T N -1.613 112.918 114.554 -0.038 0.000 2.847 77 T HA 0.179 4.529 4.350 -0.000 0.000 0.279 77 T C 1.223 175.898 174.700 -0.042 0.000 0.984 77 T CA -0.606 61.461 62.100 -0.055 0.000 0.988 77 T CB 0.667 69.502 68.868 -0.054 0.000 1.040 77 T HN 0.500 nan 8.240 nan 0.000 0.528 78 I N 1.320 121.859 120.570 -0.050 0.000 2.286 78 I HA -0.117 4.053 4.170 -0.000 0.000 0.248 78 I C 1.847 177.956 176.117 -0.013 0.000 1.115 78 I CA 1.464 62.763 61.300 -0.002 0.000 1.392 78 I CB -0.841 37.186 38.000 0.045 0.000 1.065 78 I HN 0.614 nan 8.210 nan 0.000 0.418 79 N N 0.643 119.331 118.700 -0.019 0.000 2.244 79 N HA -0.150 4.590 4.740 -0.000 0.000 0.183 79 N C 1.741 177.228 175.510 -0.039 0.000 1.016 79 N CA 1.312 54.348 53.050 -0.022 0.000 0.866 79 N CB -0.249 38.239 38.487 0.001 0.000 0.980 79 N HN 0.531 nan 8.380 nan 0.000 0.430 80 E N 0.189 120.370 120.200 -0.031 0.000 2.106 80 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 80 E C 1.607 178.180 176.600 -0.044 0.000 0.984 80 E CA 0.409 56.792 56.400 -0.028 0.000 0.806 80 E CB 0.080 29.768 29.700 -0.020 0.000 0.750 80 E HN 0.215 nan 8.360 nan 0.000 0.458 81 I N 1.218 121.760 120.570 -0.047 0.000 2.179 81 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 81 I C 2.409 178.459 176.117 -0.112 0.000 1.088 81 I CA 1.235 62.502 61.300 -0.054 0.000 1.357 81 I CB -0.924 37.058 38.000 -0.029 0.000 1.051 81 I HN 0.220 nan 8.210 nan 0.000 0.409 82 L N 0.553 121.675 121.223 -0.169 0.000 2.012 82 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 82 L C 2.711 179.286 176.870 -0.492 0.000 1.073 82 L CA 1.677 56.286 54.840 -0.385 0.000 0.748 82 L CB -0.449 41.365 42.059 -0.408 0.000 0.891 82 L HN 0.273 nan 8.230 nan 0.000 0.431 83 K N 0.189 120.448 120.400 -0.235 0.000 2.044 83 K HA -0.263 4.057 4.320 -0.000 0.000 0.210 83 K C 1.831 178.428 176.600 -0.005 0.000 1.049 83 K CA 1.965 58.226 56.287 -0.044 0.000 0.927 83 K CB -0.073 32.437 32.500 0.017 0.000 0.713 83 K HN 0.387 nan 8.250 nan 0.000 0.443 84 E N -0.084 120.093 120.200 -0.038 0.000 2.077 84 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 84 E C 2.220 178.818 176.600 -0.002 0.000 0.989 84 E CA 1.422 57.816 56.400 -0.010 0.000 0.800 84 E CB -0.088 29.601 29.700 -0.018 0.000 0.746 84 E HN 0.423 nan 8.360 nan 0.000 0.452 85 C N 0.172 119.441 119.300 -0.053 0.000 2.429 85 C HA -0.131 4.329 4.460 -0.000 0.000 0.277 85 C C 2.410 177.451 174.990 0.086 0.000 1.262 85 C CA 0.445 59.450 59.018 -0.023 0.000 1.733 85 C CB -1.045 26.642 27.740 -0.090 0.000 2.010 85 C HN 0.509 nan 8.230 nan 0.000 0.483 86 Y N 1.079 121.387 120.300 0.013 0.000 2.128 86 Y HA -0.280 4.270 4.550 -0.000 0.000 0.284 86 Y C 2.755 178.656 175.900 0.001 0.000 1.154 86 Y CA 0.869 58.974 58.100 0.008 0.000 1.149 86 Y CB -0.471 37.993 38.460 0.007 0.000 0.976 86 Y HN 0.320 nan 8.280 nan 0.000 0.505 87 A N 0.139 123.063 122.820 0.172 0.000 1.902 87 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 87 A C 2.035 179.656 177.584 0.061 0.000 1.181 87 A CA 1.915 54.005 52.037 0.087 0.000 0.623 87 A CB -0.777 18.259 19.000 0.060 0.000 0.818 87 A HN 0.558 nan 8.150 nan 0.000 0.443 88 E N -0.356 119.880 120.200 0.060 0.000 2.058 88 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 88 E C 1.850 178.477 176.600 0.045 0.000 0.997 88 E CA 1.395 57.821 56.400 0.042 0.000 0.801 88 E CB -0.141 29.580 29.700 0.035 0.000 0.746 88 E HN 0.508 nan 8.360 nan 0.000 0.450 89 I N 1.189 121.799 120.570 0.066 0.000 2.226 89 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 89 I C 2.461 178.601 176.117 0.037 0.000 1.100 89 I CA 1.172 62.507 61.300 0.058 0.000 1.374 89 I CB -0.892 37.160 38.000 0.086 0.000 1.057 89 I HN 0.280 nan 8.210 nan 0.000 0.413 90 I N 0.458 121.049 120.570 0.034 0.000 2.286 90 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 90 I C 2.482 178.602 176.117 0.005 0.000 1.115 90 I CA 1.272 62.576 61.300 0.007 0.000 1.392 90 I CB -0.269 37.728 38.000 -0.006 0.000 1.065 90 I HN 0.168 nan 8.210 nan 0.000 0.418 91 L N 0.028 121.259 121.223 0.013 0.000 2.291 91 L HA -0.109 4.231 4.340 -0.000 0.000 0.214 91 L C 2.663 179.538 176.870 0.010 0.000 1.120 91 L CA 0.928 55.773 54.840 0.009 0.000 0.799 91 L CB -0.432 41.634 42.059 0.012 0.000 0.925 91 L HN 0.172 nan 8.230 nan 0.000 0.446 92 R N -0.146 120.363 120.500 0.014 0.000 2.073 92 R HA -0.040 4.300 4.340 -0.000 0.000 0.229 92 R C 2.188 178.495 176.300 0.011 0.000 1.120 92 R CA 1.008 57.116 56.100 0.013 0.000 0.967 92 R CB -0.151 30.160 30.300 0.018 0.000 0.862 92 R HN 0.310 nan 8.270 nan 0.000 0.436 93 L N 0.596 121.825 121.223 0.010 0.000 2.209 93 L HA 0.010 4.350 4.340 -0.000 0.000 0.207 93 L C 0.501 177.373 176.870 0.003 0.000 1.094 93 L CA 0.416 55.261 54.840 0.008 0.000 0.790 93 L CB -0.163 41.901 42.059 0.008 0.000 0.932 93 L HN 0.092 nan 8.230 nan 0.000 0.447 94 K N 0.541 120.940 120.400 -0.001 0.000 3.490 94 K HA -0.163 4.157 4.320 -0.000 0.000 0.273 94 K C -2.140 174.455 176.600 -0.008 0.000 0.916 94 K CA -0.161 56.123 56.287 -0.006 0.000 0.718 94 K CB -1.430 31.068 32.500 -0.003 0.000 1.477 94 K HN 0.319 nan 8.250 nan 0.000 0.452 95 P HA -0.004 nan 4.420 nan 0.000 0.277 95 P C 0.611 177.898 177.300 -0.022 0.000 1.271 95 P CA -0.194 62.899 63.100 -0.012 0.000 0.795 95 P CB 0.817 32.509 31.700 -0.013 0.000 1.101 96 E N 0.243 120.435 120.200 -0.013 0.000 2.072 96 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 96 E C 0.342 176.910 176.600 -0.052 0.000 0.985 96 E CA 0.662 57.051 56.400 -0.018 0.000 0.801 96 E CB 0.124 29.826 29.700 0.003 0.000 0.750 96 E HN 0.450 nan 8.360 nan 0.000 0.452 97 I N -0.587 119.938 120.570 -0.076 0.000 2.775 97 I HA 0.490 4.660 4.170 -0.000 0.000 0.295 97 I C -1.977 173.984 176.117 -0.260 0.000 1.287 97 I CA -0.820 60.362 61.300 -0.197 0.000 1.029 97 I CB 2.069 39.921 38.000 -0.246 0.000 1.282 97 I HN 0.053 nan 8.210 nan 0.000 0.426 98 A N 6.026 128.627 122.820 -0.365 0.000 2.330 98 A HA 0.730 5.050 4.320 -0.000 0.000 0.313 98 A C -1.976 175.308 177.584 -0.499 0.000 1.124 98 A CA -0.281 51.573 52.037 -0.305 0.000 0.774 98 A CB 0.750 19.645 19.000 -0.175 0.000 1.198 98 A HN 0.606 nan 8.150 nan 0.000 0.465 99 Y N 1.616 121.763 120.300 -0.255 0.000 2.335 99 Y HA 0.514 5.064 4.550 -0.000 0.000 0.339 99 Y C 0.225 175.946 175.900 -0.299 0.000 0.987 99 Y CA -0.527 57.353 58.100 -0.367 0.000 1.140 99 Y CB 1.594 39.660 38.460 -0.656 0.000 1.173 99 Y HN 0.410 nan 8.280 nan 0.000 0.486 100 V N 2.472 122.279 119.914 -0.179 0.000 2.864 100 V HA 0.277 4.397 4.120 -0.000 0.000 0.314 100 V C -0.534 175.472 176.094 -0.146 0.000 1.073 100 V CA -1.176 60.962 62.300 -0.270 0.000 0.956 100 V CB 2.255 33.807 31.823 -0.452 0.000 1.023 100 V HN 0.639 nan 8.190 nan 0.000 0.435 101 D N 1.726 122.049 120.400 -0.130 0.000 2.249 101 D HA 0.206 4.846 4.640 -0.000 0.000 0.246 101 D C -0.328 176.017 176.300 0.076 0.000 1.114 101 D CA 0.239 54.245 54.000 0.010 0.000 0.854 101 D CB 1.761 42.590 40.800 0.050 0.000 1.132 101 D HN 0.535 nan 8.370 nan 0.000 0.461 102 S N 3.921 119.677 115.700 0.093 0.000 2.465 102 S HA 0.320 4.790 4.470 -0.000 0.000 0.279 102 S C -1.596 173.083 174.600 0.132 0.000 1.201 102 S CA -1.371 56.904 58.200 0.125 0.000 1.053 102 S CB 1.395 64.659 63.200 0.107 0.000 0.953 102 S HN 0.323 nan 8.310 nan 0.000 0.488 103 P HA 0.015 nan 4.420 nan 0.000 0.217 103 P C -0.358 177.000 177.300 0.096 0.000 1.151 103 P CA 0.753 63.923 63.100 0.117 0.000 0.828 103 P CB -0.039 31.727 31.700 0.109 0.000 0.788 104 D N -1.532 118.921 120.400 0.088 0.000 2.340 104 D HA 0.108 4.748 4.640 -0.000 0.000 0.251 104 D C 1.251 177.599 176.300 0.079 0.000 1.080 104 D CA -0.786 53.257 54.000 0.071 0.000 0.971 104 D CB 0.516 41.350 40.800 0.056 0.000 1.137 104 D HN -0.083 nan 8.370 nan 0.000 0.475 105 V N -1.623 118.331 119.914 0.065 0.000 2.515 105 V HA 0.005 4.125 4.120 -0.000 0.000 0.250 105 V C 1.038 177.163 176.094 0.053 0.000 1.058 105 V CA 0.737 63.075 62.300 0.063 0.000 1.064 105 V CB -0.700 31.147 31.823 0.039 0.000 0.675 105 V HN 0.506 nan 8.190 nan 0.000 0.461 106 I N 2.182 122.779 120.570 0.045 0.000 2.287 106 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 106 I C -1.574 174.571 176.117 0.047 0.000 1.069 106 I CA -2.207 59.115 61.300 0.038 0.000 1.237 106 I CB 0.917 38.933 38.000 0.027 0.000 1.418 106 I HN 0.153 nan 8.210 nan 0.000 0.481 107 P HA -0.133 nan 4.420 nan 0.000 0.215 107 P C 1.360 178.682 177.300 0.038 0.000 1.157 107 P CA 1.100 64.233 63.100 0.055 0.000 0.859 107 P CB 0.218 31.958 31.700 0.066 0.000 0.786 108 E N 0.665 120.883 120.200 0.030 0.000 2.136 108 E HA -0.297 4.053 4.350 -0.000 0.000 0.208 108 E C 2.049 178.660 176.600 0.017 0.000 1.035 108 E CA 1.638 58.050 56.400 0.020 0.000 0.838 108 E CB -1.248 28.462 29.700 0.017 0.000 0.748 108 E HN 0.304 nan 8.360 nan 0.000 0.459 109 R N 0.545 121.058 120.500 0.021 0.000 2.096 109 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 109 R C 2.581 178.897 176.300 0.025 0.000 1.127 109 R CA 1.170 57.282 56.100 0.021 0.000 0.968 109 R CB -0.238 30.075 30.300 0.022 0.000 0.861 109 R HN 0.235 nan 8.270 nan 0.000 0.440 110 L N 0.475 121.719 121.223 0.036 0.000 2.056 110 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 110 L C 1.992 178.880 176.870 0.030 0.000 1.078 110 L CA 1.803 56.672 54.840 0.049 0.000 0.749 110 L CB -0.410 41.693 42.059 0.073 0.000 0.901 110 L HN 0.083 nan 8.230 nan 0.000 0.433 111 S N -0.404 115.303 115.700 0.011 0.000 2.370 111 S HA -0.176 4.294 4.470 -0.000 0.000 0.226 111 S C 2.015 176.609 174.600 -0.011 0.000 1.033 111 S CA 1.287 59.479 58.200 -0.013 0.000 1.011 111 S CB -0.337 62.850 63.200 -0.021 0.000 0.852 111 S HN 0.432 nan 8.310 nan 0.000 0.457 112 R N 1.017 121.516 120.500 -0.001 0.000 2.082 112 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 112 R C 2.394 178.696 176.300 0.002 0.000 1.136 112 R CA 1.687 57.786 56.100 -0.001 0.000 0.935 112 R CB -0.439 29.863 30.300 0.003 0.000 0.842 112 R HN 0.514 nan 8.270 nan 0.000 0.430 113 E N 0.316 120.522 120.200 0.011 0.000 2.118 113 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 113 E C 1.926 178.536 176.600 0.017 0.000 0.992 113 E CA 0.945 57.355 56.400 0.015 0.000 0.804 113 E CB -0.046 29.668 29.700 0.023 0.000 0.741 113 E HN 0.084 nan 8.360 nan 0.000 0.458 114 L N 1.252 122.486 121.223 0.019 0.000 2.044 114 L HA -0.139 4.201 4.340 -0.000 0.000 0.205 114 L C 1.966 178.834 176.870 -0.003 0.000 1.075 114 L CA 1.706 56.557 54.840 0.018 0.000 0.747 114 L CB -0.483 41.585 42.059 0.015 0.000 0.903 114 L HN 0.075 nan 8.230 nan 0.000 0.435 115 E N -1.004 119.186 120.200 -0.016 0.000 2.204 115 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 115 E C 1.913 178.505 176.600 -0.014 0.000 0.990 115 E CA 0.807 57.193 56.400 -0.024 0.000 0.821 115 E CB 0.021 29.703 29.700 -0.031 0.000 0.750 115 E HN 0.488 nan 8.360 nan 0.000 0.477 116 E N 1.033 121.229 120.200 -0.006 0.000 2.076 116 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 116 E C 2.074 178.673 176.600 -0.000 0.000 0.979 116 E CA 0.521 56.919 56.400 -0.003 0.000 0.807 116 E CB 0.099 29.799 29.700 -0.000 0.000 0.761 116 E HN 0.259 nan 8.360 nan 0.000 0.454 117 I N 1.060 121.632 120.570 0.004 0.000 2.252 117 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 117 I C 2.762 178.882 176.117 0.005 0.000 1.102 117 I CA 1.714 63.018 61.300 0.007 0.000 1.385 117 I CB -0.407 37.602 38.000 0.015 0.000 1.064 117 I HN 0.194 nan 8.210 nan 0.000 0.414 118 T N -2.191 112.363 114.554 0.001 0.000 2.976 118 T HA 0.177 4.527 4.350 -0.000 0.000 0.257 118 T C 1.726 176.421 174.700 -0.009 0.000 1.051 118 T CA 0.750 62.848 62.100 -0.003 0.000 1.141 118 T CB 0.108 68.971 68.868 -0.009 0.000 0.881 118 T HN 0.506 nan 8.240 nan 0.000 0.461 119 G N 0.939 109.732 108.800 -0.012 0.000 2.143 119 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.249 119 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.249 119 G C -0.255 174.633 174.900 -0.021 0.000 0.981 119 G CA 0.260 45.352 45.100 -0.014 0.000 0.665 119 G HN 0.614 nan 8.290 nan 0.000 0.528 120 L N -1.035 120.171 121.223 -0.028 0.000 2.298 120 L HA 0.863 5.203 4.340 -0.000 0.000 0.268 120 L C 0.669 177.504 176.870 -0.058 0.000 1.010 120 L CA -1.527 53.289 54.840 -0.041 0.000 0.812 120 L CB 1.030 43.062 42.059 -0.043 0.000 1.331 120 L HN 0.136 nan 8.230 nan 0.000 0.450 121 R N 0.275 120.729 120.500 -0.076 0.000 2.267 121 R HA 0.639 4.979 4.340 -0.000 0.000 0.319 121 R C -1.564 174.642 176.300 -0.157 0.000 1.067 121 R CA -0.043 55.995 56.100 -0.103 0.000 0.936 121 R CB 0.274 30.512 30.300 -0.104 0.000 1.006 121 R HN 0.396 nan 8.270 nan 0.000 0.452 122 V N 4.935 124.754 119.914 -0.159 0.000 2.789 122 V HA 0.477 4.597 4.120 -0.000 0.000 0.311 122 V C -0.959 175.007 176.094 -0.215 0.000 1.073 122 V CA -0.906 61.272 62.300 -0.205 0.000 0.921 122 V CB 2.382 34.124 31.823 -0.135 0.000 1.009 122 V HN 0.488 nan 8.190 nan 0.000 0.426 123 V N 3.422 123.153 119.914 -0.304 0.000 2.398 123 V HA 0.706 4.826 4.120 -0.000 0.000 0.282 123 V C 0.275 176.274 176.094 -0.157 0.000 1.014 123 V CA -0.474 61.690 62.300 -0.227 0.000 0.838 123 V CB 1.496 33.138 31.823 -0.302 0.000 1.018 123 V HN 1.012 nan 8.190 nan 0.000 0.432 124 A N 4.604 127.378 122.820 -0.076 0.000 2.309 124 A HA 0.873 5.193 4.320 -0.000 0.000 0.298 124 A C -0.050 177.556 177.584 0.037 0.000 1.165 124 A CA -0.298 51.717 52.037 -0.036 0.000 0.821 124 A CB 0.800 19.791 19.000 -0.016 0.000 1.102 124 A HN 0.791 nan 8.150 nan 0.000 0.500 125 E N -0.466 119.780 120.200 0.076 0.000 2.446 125 E HA 0.190 4.540 4.350 -0.000 0.000 0.269 125 E C -1.361 175.341 176.600 0.170 0.000 0.977 125 E CA -0.965 55.523 56.400 0.147 0.000 0.854 125 E CB 1.012 30.849 29.700 0.227 0.000 1.545 125 E HN 0.814 nan 8.360 nan 0.000 0.448 126 H N 2.728 121.854 119.070 0.093 0.000 3.215 126 H HA 0.009 4.565 4.556 -0.000 0.000 0.253 126 H C -0.559 174.816 175.328 0.078 0.000 1.102 126 H CA -0.009 56.083 56.048 0.074 0.000 1.482 126 H CB -0.399 29.398 29.762 0.059 0.000 1.542 126 H HN 0.241 nan 8.280 nan 0.000 0.498 127 K N 3.376 123.699 120.400 -0.128 0.000 3.777 127 K HA -0.211 4.109 4.320 -0.000 0.000 0.276 127 K C 0.977 177.516 176.600 -0.103 0.000 0.877 127 K CA 0.777 56.967 56.287 -0.163 0.000 0.724 127 K CB -1.921 30.387 32.500 -0.319 0.000 1.589 127 K HN 0.779 nan 8.250 nan 0.000 0.444 128 A N 1.183 124.019 122.820 0.027 0.000 2.225 128 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 128 A C 1.767 179.425 177.584 0.124 0.000 1.164 128 A CA 1.516 53.637 52.037 0.140 0.000 0.710 128 A CB -0.175 18.944 19.000 0.198 0.000 0.780 128 A HN 0.638 nan 8.150 nan 0.000 0.473 129 D N 0.928 121.356 120.400 0.046 0.000 2.264 129 D HA -0.194 4.446 4.640 -0.000 0.000 0.208 129 D C 0.819 177.126 176.300 0.010 0.000 0.966 129 D CA 1.277 55.298 54.000 0.035 0.000 0.864 129 D CB -0.475 40.337 40.800 0.020 0.000 0.933 129 D HN 0.773 nan 8.370 nan 0.000 0.499 130 E N -0.331 119.857 120.200 -0.019 0.000 2.939 130 E HA 0.275 4.625 4.350 -0.000 0.000 0.215 130 E C 0.777 177.329 176.600 -0.080 0.000 1.025 130 E CA -0.451 55.921 56.400 -0.047 0.000 1.259 130 E CB 0.625 30.291 29.700 -0.056 0.000 1.228 130 E HN 0.136 nan 8.360 nan 0.000 0.443 131 K N 0.132 120.472 120.400 -0.099 0.000 2.782 131 K HA 0.119 4.439 4.320 -0.000 0.000 0.193 131 K C -0.851 175.453 176.600 -0.492 0.000 1.592 131 K CA -0.015 56.098 56.287 -0.290 0.000 1.247 131 K CB 0.786 33.096 32.500 -0.316 0.000 1.691 131 K HN 0.083 nan 8.250 nan 0.000 0.605 132 Y N 1.009 121.243 120.300 -0.109 0.000 2.328 132 Y HA 0.319 4.869 4.550 -0.000 0.000 0.336 132 Y C -2.124 173.703 175.900 -0.122 0.000 0.960 132 Y CA -2.442 55.554 58.100 -0.173 0.000 1.134 132 Y CB 1.747 40.030 38.460 -0.295 0.000 1.166 132 Y HN 0.015 nan 8.280 nan 0.000 0.464 133 P HA -0.218 nan 4.420 nan 0.000 0.216 133 P C 1.531 178.839 177.300 0.015 0.000 1.150 133 P CA 1.272 64.371 63.100 -0.001 0.000 0.843 133 P CB 0.353 32.042 31.700 -0.017 0.000 0.787 134 L N -1.142 120.090 121.223 0.014 0.000 2.042 134 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 134 L C 2.361 179.245 176.870 0.024 0.000 1.076 134 L CA 1.778 56.625 54.840 0.012 0.000 0.749 134 L CB -1.424 40.632 42.059 -0.005 0.000 0.893 134 L HN -0.121 nan 8.230 nan 0.000 0.432 135 V N -0.848 119.089 119.914 0.040 0.000 2.453 135 V HA -0.190 3.930 4.120 -0.000 0.000 0.247 135 V C 2.647 178.764 176.094 0.038 0.000 1.048 135 V CA 1.290 63.614 62.300 0.040 0.000 1.049 135 V CB -1.120 30.742 31.823 0.066 0.000 0.672 135 V HN 0.473 nan 8.190 nan 0.000 0.457 136 A N 0.291 123.133 122.820 0.037 0.000 1.933 136 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 136 A C 2.421 180.018 177.584 0.022 0.000 1.175 136 A CA 2.102 54.153 52.037 0.024 0.000 0.628 136 A CB -0.725 18.282 19.000 0.012 0.000 0.814 136 A HN 0.561 nan 8.150 nan 0.000 0.444 137 A N -0.193 122.640 122.820 0.020 0.000 1.933 137 A HA 0.181 4.501 4.320 -0.000 0.000 0.218 137 A C 2.492 180.091 177.584 0.025 0.000 1.175 137 A CA 1.981 54.029 52.037 0.019 0.000 0.628 137 A CB -0.962 18.048 19.000 0.016 0.000 0.814 137 A HN 1.048 nan 8.150 nan 0.000 0.444 138 A N -0.846 121.991 122.820 0.028 0.000 1.902 138 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 138 A C 2.472 180.082 177.584 0.043 0.000 1.181 138 A CA 2.140 54.198 52.037 0.035 0.000 0.623 138 A CB -0.955 18.064 19.000 0.031 0.000 0.818 138 A HN 0.534 nan 8.150 nan 0.000 0.443 139 S N -0.444 115.281 115.700 0.042 0.000 2.368 139 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 139 S C 1.884 176.509 174.600 0.041 0.000 1.030 139 S CA 1.487 59.715 58.200 0.046 0.000 0.999 139 S CB -0.536 62.688 63.200 0.039 0.000 0.844 139 S HN 0.483 nan 8.310 nan 0.000 0.459 140 I N 1.563 122.152 120.570 0.032 0.000 2.179 140 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 140 I C 2.146 178.282 176.117 0.031 0.000 1.088 140 I CA 0.924 62.240 61.300 0.028 0.000 1.357 140 I CB -0.354 37.658 38.000 0.021 0.000 1.051 140 I HN 0.322 nan 8.210 nan 0.000 0.409 141 I N 1.069 121.658 120.570 0.032 0.000 2.163 141 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 141 I C 2.863 179.003 176.117 0.039 0.000 1.085 141 I CA 1.867 63.187 61.300 0.033 0.000 1.347 141 I CB -1.640 36.380 38.000 0.033 0.000 1.044 141 I HN 0.211 nan 8.210 nan 0.000 0.408 142 A N 0.931 123.779 122.820 0.048 0.000 1.877 142 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 142 A C 2.388 180.004 177.584 0.053 0.000 1.186 142 A CA 1.737 53.807 52.037 0.055 0.000 0.620 142 A CB -0.567 18.476 19.000 0.070 0.000 0.822 142 A HN 0.365 nan 8.150 nan 0.000 0.443 143 K N -0.542 119.890 120.400 0.053 0.000 2.032 143 K HA -0.094 4.226 4.320 -0.000 0.000 0.209 143 K C 1.903 178.531 176.600 0.047 0.000 1.048 143 K CA 1.489 57.808 56.287 0.053 0.000 0.927 143 K CB -0.429 32.099 32.500 0.047 0.000 0.712 143 K HN 0.300 nan 8.250 nan 0.000 0.441 144 V N 1.786 121.723 119.914 0.038 0.000 2.343 144 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 144 V C 2.286 178.402 176.094 0.035 0.000 1.051 144 V CA 1.684 64.004 62.300 0.033 0.000 1.036 144 V CB -0.348 31.492 31.823 0.027 0.000 0.654 144 V HN 0.296 nan 8.190 nan 0.000 0.451 145 E N -0.008 120.214 120.200 0.036 0.000 2.077 145 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 145 E C 2.339 178.963 176.600 0.040 0.000 0.989 145 E CA 1.395 57.816 56.400 0.035 0.000 0.800 145 E CB -0.307 29.413 29.700 0.034 0.000 0.746 145 E HN 0.539 nan 8.360 nan 0.000 0.452 146 R N 0.952 121.480 120.500 0.045 0.000 2.073 146 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 146 R C 2.101 178.437 176.300 0.061 0.000 1.134 146 R CA 1.778 57.908 56.100 0.050 0.000 0.952 146 R CB -0.094 30.241 30.300 0.057 0.000 0.850 146 R HN -0.020 nan 8.270 nan 0.000 0.433 147 E N 0.061 120.297 120.200 0.060 0.000 2.097 147 E HA -0.193 4.157 4.350 -0.000 0.000 0.196 147 E C 2.130 178.763 176.600 0.054 0.000 1.000 147 E CA 1.732 58.168 56.400 0.060 0.000 0.804 147 E CB 0.051 29.779 29.700 0.047 0.000 0.740 147 E HN 0.328 nan 8.360 nan 0.000 0.454 148 R N -0.040 120.487 120.500 0.045 0.000 2.081 148 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 148 R C 2.300 178.631 176.300 0.052 0.000 1.131 148 R CA 1.457 57.581 56.100 0.040 0.000 0.960 148 R CB -0.245 30.074 30.300 0.032 0.000 0.856 148 R HN 0.116 nan 8.270 nan 0.000 0.436 149 E N 1.306 121.541 120.200 0.059 0.000 2.072 149 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 149 E C 1.843 178.513 176.600 0.116 0.000 0.985 149 E CA 1.063 57.506 56.400 0.072 0.000 0.801 149 E CB -0.077 29.658 29.700 0.058 0.000 0.750 149 E HN 0.093 nan 8.360 nan 0.000 0.452 150 I N 0.960 121.609 120.570 0.133 0.000 2.208 150 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 150 I C 2.245 178.470 176.117 0.179 0.000 1.097 150 I CA 1.405 62.836 61.300 0.218 0.000 1.363 150 I CB -1.178 36.934 38.000 0.187 0.000 1.051 150 I HN 0.231 nan 8.210 nan 0.000 0.413 151 E N 0.887 121.141 120.200 0.090 0.000 2.077 151 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 151 E C 2.361 178.998 176.600 0.061 0.000 0.989 151 E CA 1.155 57.582 56.400 0.045 0.000 0.800 151 E CB -0.247 29.468 29.700 0.025 0.000 0.746 151 E HN 0.228 nan 8.360 nan 0.000 0.452 152 R N -0.161 120.382 120.500 0.072 0.000 2.091 152 R HA -0.131 4.209 4.340 -0.000 0.000 0.238 152 R C 2.339 178.694 176.300 0.093 0.000 1.136 152 R CA 1.432 57.567 56.100 0.059 0.000 0.959 152 R CB -0.344 29.987 30.300 0.051 0.000 0.856 152 R HN 0.240 nan 8.270 nan 0.000 0.437 153 L N 0.547 121.890 121.223 0.201 0.000 2.046 153 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 153 L C 2.482 179.630 176.870 0.464 0.000 1.077 153 L CA 1.521 56.585 54.840 0.374 0.000 0.747 153 L CB -0.330 42.037 42.059 0.513 0.000 0.896 153 L HN 0.178 nan 8.230 nan 0.000 0.432 154 K N -0.183 120.413 120.400 0.326 0.000 2.147 154 K HA -0.226 4.094 4.320 -0.000 0.000 0.205 154 K C 1.986 178.640 176.600 0.089 0.000 1.049 154 K CA 1.217 57.580 56.287 0.127 0.000 0.936 154 K CB -0.087 32.310 32.500 -0.171 0.000 0.722 154 K HN 0.320 nan 8.250 nan 0.000 0.446 155 E N 1.152 121.380 120.200 0.047 0.000 2.110 155 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 155 E C 1.935 178.508 176.600 -0.046 0.000 0.988 155 E CA 1.326 57.724 56.400 -0.003 0.000 0.804 155 E CB 0.195 29.888 29.700 -0.013 0.000 0.745 155 E HN -0.017 nan 8.360 nan 0.000 0.458 156 K N -0.226 120.107 120.400 -0.111 0.000 2.067 156 K HA -0.021 4.299 4.320 -0.000 0.000 0.203 156 K C 1.199 177.556 176.600 -0.406 0.000 1.048 156 K CA 1.283 57.349 56.287 -0.368 0.000 0.954 156 K CB -0.165 31.921 32.500 -0.690 0.000 0.737 156 K HN 0.126 nan 8.250 nan 0.000 0.444 157 F N 0.068 120.108 119.950 0.149 0.000 2.695 157 F HA 0.393 4.920 4.527 -0.000 0.000 0.303 157 F C 0.889 176.887 175.800 0.330 0.000 1.091 157 F CA 0.092 58.216 58.000 0.206 0.000 1.300 157 F CB 0.845 39.955 39.000 0.183 0.000 1.071 157 F HN 0.231 nan 8.300 nan 0.000 0.578 158 G N 0.779 109.791 108.800 0.354 0.000 2.712 158 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.683 158 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.683 158 G C -1.377 173.624 174.900 0.169 0.000 1.320 158 G CA -0.977 44.270 45.100 0.245 0.000 0.847 158 G HN 0.089 nan 8.290 nan 0.000 0.553 159 D N 0.383 120.797 120.400 0.022 0.000 2.344 159 D HA 0.450 5.090 4.640 -0.000 0.000 0.253 159 D C 1.301 177.534 176.300 -0.111 0.000 1.255 159 D CA -0.408 53.496 54.000 -0.161 0.000 0.894 159 D CB -0.353 40.376 40.800 -0.119 0.000 1.067 159 D HN 0.535 nan 8.370 nan 0.000 0.492 160 F N 1.899 121.881 119.950 0.053 0.000 2.639 160 F HA 0.501 5.028 4.527 -0.000 0.000 0.300 160 F C 1.213 176.981 175.800 -0.052 0.000 1.109 160 F CA -0.173 57.794 58.000 -0.056 0.000 1.335 160 F CB -0.173 38.818 39.000 -0.015 0.000 1.014 160 F HN 0.428 nan 8.300 nan 0.000 0.537 161 G N 1.545 110.272 108.800 -0.122 0.000 2.542 161 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.235 161 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.235 161 G C 0.894 175.811 174.900 0.029 0.000 1.286 161 G CA 0.272 45.355 45.100 -0.029 0.000 0.904 161 G HN 0.742 nan 8.290 nan 0.000 0.577 162 S N -0.755 115.021 115.700 0.125 0.000 2.387 162 S HA 0.353 4.823 4.470 -0.000 0.000 0.226 162 S C 2.431 177.223 174.600 0.320 0.000 1.026 162 S CA 1.911 60.237 58.200 0.210 0.000 0.972 162 S CB 0.079 63.418 63.200 0.231 0.000 0.814 162 S HN 2.914 nan 8.310 nan 0.000 0.477 163 G N -0.751 108.220 108.800 0.284 0.000 2.184 163 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.206 163 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.206 163 G C -0.238 174.581 174.900 -0.136 0.000 0.995 163 G CA -0.067 45.096 45.100 0.106 0.000 0.651 163 G HN 0.507 nan 8.290 nan 0.000 0.511 164 Y N 0.114 120.420 120.300 0.010 0.000 2.361 164 Y HA 0.605 5.155 4.550 -0.000 0.000 0.332 164 Y C 1.566 177.468 175.900 0.002 0.000 1.101 164 Y CA 0.111 58.205 58.100 -0.010 0.000 1.137 164 Y CB 1.752 40.219 38.460 0.012 0.000 1.207 164 Y HN 0.157 nan 8.280 nan 0.000 0.463 165 A N 1.217 124.119 122.820 0.136 0.000 2.084 165 A HA -0.178 4.142 4.320 -0.000 0.000 0.221 165 A C 2.042 179.691 177.584 0.108 0.000 1.161 165 A CA 2.283 54.385 52.037 0.108 0.000 0.653 165 A CB -0.647 18.436 19.000 0.140 0.000 0.802 165 A HN 0.763 nan 8.150 nan 0.000 0.457 166 S N -0.191 115.592 115.700 0.138 0.000 2.371 166 S HA -0.065 4.405 4.470 -0.000 0.000 0.224 166 S C 0.892 175.532 174.600 0.066 0.000 1.029 166 S CA 0.400 58.653 58.200 0.090 0.000 0.978 166 S CB -0.315 62.931 63.200 0.076 0.000 0.833 166 S HN 0.705 nan 8.310 nan 0.000 0.466 167 D N 2.311 122.762 120.400 0.085 0.000 2.502 167 D HA 0.038 4.678 4.640 -0.000 0.000 0.249 167 D C -1.844 174.475 176.300 0.032 0.000 1.188 167 D CA -1.630 52.405 54.000 0.058 0.000 0.890 167 D CB 1.006 41.857 40.800 0.085 0.000 1.140 167 D HN 0.008 nan 8.370 nan 0.000 0.505 168 P HA -0.172 nan 4.420 nan 0.000 0.216 168 P C 1.269 178.560 177.300 -0.016 0.000 1.153 168 P CA 1.254 64.354 63.100 -0.000 0.000 0.858 168 P CB 0.183 31.881 31.700 -0.003 0.000 0.789 169 R N -0.490 120.001 120.500 -0.016 0.000 2.105 169 R HA -0.100 4.240 4.340 -0.000 0.000 0.239 169 R C 1.942 178.210 176.300 -0.053 0.000 1.135 169 R CA 2.248 58.328 56.100 -0.034 0.000 0.967 169 R CB -1.589 28.695 30.300 -0.026 0.000 0.861 169 R HN 0.089 nan 8.270 nan 0.000 0.442 170 T N 0.295 114.839 114.554 -0.018 0.000 2.777 170 T HA -0.060 4.290 4.350 -0.000 0.000 0.266 170 T C 1.750 176.396 174.700 -0.091 0.000 1.040 170 T CA 1.570 63.651 62.100 -0.031 0.000 1.141 170 T CB -0.165 68.725 68.868 0.036 0.000 0.868 170 T HN 0.329 nan 8.240 nan 0.000 0.444 171 R N 1.020 121.490 120.500 -0.051 0.000 2.073 171 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 171 R C 2.579 178.826 176.300 -0.087 0.000 1.134 171 R CA 1.495 57.564 56.100 -0.050 0.000 0.952 171 R CB -0.233 30.057 30.300 -0.017 0.000 0.850 171 R HN 0.543 nan 8.270 nan 0.000 0.433 172 E N 0.211 120.355 120.200 -0.093 0.000 2.023 172 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 172 E C 2.114 178.595 176.600 -0.197 0.000 1.003 172 E CA 1.653 57.987 56.400 -0.110 0.000 0.809 172 E CB -0.145 29.502 29.700 -0.089 0.000 0.755 172 E HN 0.077 nan 8.360 nan 0.000 0.449 173 V N 1.722 121.457 119.914 -0.298 0.000 2.282 173 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 173 V C 2.414 178.050 176.094 -0.764 0.000 1.057 173 V CA 1.600 63.539 62.300 -0.601 0.000 1.032 173 V CB -0.549 30.844 31.823 -0.717 0.000 0.645 173 V HN 0.278 nan 8.190 nan 0.000 0.447 174 L N -0.307 120.624 121.223 -0.487 0.000 2.079 174 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 174 L C 2.646 179.468 176.870 -0.080 0.000 1.081 174 L CA 2.056 56.761 54.840 -0.225 0.000 0.752 174 L CB -0.544 41.456 42.059 -0.098 0.000 0.896 174 L HN 0.359 nan 8.230 nan 0.000 0.433 175 K N 0.536 120.878 120.400 -0.098 0.000 2.026 175 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 175 K C 2.003 178.597 176.600 -0.009 0.000 1.048 175 K CA 1.971 58.237 56.287 -0.035 0.000 0.929 175 K CB -0.028 32.448 32.500 -0.040 0.000 0.713 175 K HN 0.518 nan 8.250 nan 0.000 0.439 176 E N -0.757 119.412 120.200 -0.052 0.000 2.106 176 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 176 E C 1.741 178.432 176.600 0.152 0.000 0.984 176 E CA 0.733 57.144 56.400 0.017 0.000 0.806 176 E CB -0.432 29.259 29.700 -0.015 0.000 0.750 176 E HN 0.357 nan 8.360 nan 0.000 0.458 177 W N 1.519 122.812 121.300 -0.012 0.000 2.358 177 W HA 0.025 4.687 4.660 0.002 0.000 0.303 177 W C 2.171 178.671 176.519 -0.031 0.000 1.208 177 W CA 0.246 57.573 57.345 -0.030 0.000 1.274 177 W CB -0.715 28.705 29.460 -0.066 0.000 1.138 177 W HN 0.095 nan 8.180 nan 0.000 0.515 178 I N 0.194 120.889 120.570 0.209 0.000 2.226 178 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 178 I C 2.485 178.649 176.117 0.078 0.000 1.100 178 I CA 1.582 62.948 61.300 0.110 0.000 1.374 178 I CB -0.919 37.126 38.000 0.076 0.000 1.057 178 I HN -0.154 nan 8.210 nan 0.000 0.413 179 A N 0.520 123.386 122.820 0.076 0.000 2.015 179 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 179 A C 2.424 180.043 177.584 0.059 0.000 1.163 179 A CA 1.874 53.944 52.037 0.056 0.000 0.646 179 A CB -0.635 18.392 19.000 0.046 0.000 0.806 179 A HN 0.538 nan 8.150 nan 0.000 0.448 180 S N -1.693 114.057 115.700 0.083 0.000 2.489 180 S HA 0.291 4.761 4.470 -0.000 0.000 0.228 180 S C 1.627 176.253 174.600 0.043 0.000 0.995 180 S CA 1.264 59.506 58.200 0.071 0.000 0.934 180 S CB -0.498 62.762 63.200 0.101 0.000 0.771 180 S HN 1.907 nan 8.310 nan 0.000 0.522 181 G N 1.364 110.187 108.800 0.038 0.000 2.184 181 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.264 181 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.264 181 G C 0.185 175.083 174.900 -0.004 0.000 0.975 181 G CA 0.261 45.371 45.100 0.017 0.000 0.642 181 G HN 0.616 nan 8.290 nan 0.000 0.536 182 R N 0.127 120.620 120.500 -0.012 0.000 2.443 182 R HA 0.483 4.823 4.340 -0.000 0.000 0.287 182 R C -0.002 176.216 176.300 -0.138 0.000 1.425 182 R CA -0.582 55.483 56.100 -0.058 0.000 1.300 182 R CB 0.680 30.954 30.300 -0.044 0.000 1.129 182 R HN 0.337 nan 8.270 nan 0.000 0.577 183 I N 4.037 124.513 120.570 -0.156 0.000 2.371 183 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 183 I C -1.420 174.430 176.117 -0.446 0.000 1.028 183 I CA -2.125 59.013 61.300 -0.269 0.000 1.345 183 I CB 0.813 38.735 38.000 -0.130 0.000 1.407 183 I HN 0.182 nan 8.210 nan 0.000 0.501 184 P HA 0.003 nan 4.420 nan 0.000 0.268 184 P C 0.655 177.571 177.300 -0.639 0.000 1.208 184 P CA -0.158 62.341 63.100 -1.001 0.000 0.777 184 P CB 0.606 31.084 31.700 -2.038 0.000 0.875 185 S N 0.314 115.747 115.700 -0.446 0.000 2.442 185 S HA -0.158 4.312 4.470 -0.000 0.000 0.236 185 S C 1.729 176.182 174.600 -0.245 0.000 1.007 185 S CA 1.084 59.139 58.200 -0.242 0.000 0.965 185 S CB -1.561 61.579 63.200 -0.099 0.000 0.773 185 S HN 0.709 nan 8.310 nan 0.000 0.504 186 C N 0.660 119.742 119.300 -0.364 0.000 2.539 186 C HA 0.486 4.946 4.460 -0.000 0.000 0.271 186 C C 0.809 175.620 174.990 -0.298 0.000 1.412 186 C CA -1.104 57.742 59.018 -0.288 0.000 1.729 186 C CB -1.878 25.688 27.740 -0.290 0.000 1.739 186 C HN 0.315 nan 8.230 nan 0.000 0.570 187 V N 2.445 122.182 119.914 -0.295 0.000 2.465 187 V HA 0.257 4.377 4.120 -0.000 0.000 0.279 187 V C 0.459 176.466 176.094 -0.145 0.000 1.045 187 V CA -0.147 62.028 62.300 -0.209 0.000 0.938 187 V CB 0.681 32.418 31.823 -0.143 0.000 0.986 187 V HN 0.435 nan 8.190 nan 0.000 0.467 188 R N 5.377 125.791 120.500 -0.144 0.000 2.309 188 R HA 0.207 4.547 4.340 -0.000 0.000 0.331 188 R C 0.819 177.158 176.300 0.065 0.000 1.116 188 R CA -0.449 55.624 56.100 -0.045 0.000 0.970 188 R CB 0.416 30.659 30.300 -0.095 0.000 1.024 188 R HN 0.603 nan 8.270 nan 0.000 0.472 189 M N 1.348 120.974 119.600 0.044 0.000 2.213 189 M HA -0.126 4.354 4.480 -0.000 0.000 0.263 189 M C 1.606 177.964 176.300 0.095 0.000 1.062 189 M CA 1.663 56.997 55.300 0.056 0.000 1.105 189 M CB -0.517 32.093 32.600 0.017 0.000 1.385 189 M HN 0.412 nan 8.290 nan 0.000 0.417 190 R N -1.077 119.494 120.500 0.117 0.000 2.328 190 R HA -0.017 4.323 4.340 -0.000 0.000 0.200 190 R C 0.265 176.629 176.300 0.107 0.000 0.983 190 R CA -0.173 55.980 56.100 0.089 0.000 1.062 190 R CB 0.124 30.460 30.300 0.059 0.000 0.956 190 R HN 0.293 nan 8.270 nan 0.000 0.479 191 W N 1.366 122.648 121.300 -0.031 0.000 2.190 191 W HA -0.030 4.629 4.660 -0.001 0.000 0.330 191 W C 1.149 177.657 176.519 -0.019 0.000 1.299 191 W CA -0.103 57.224 57.345 -0.028 0.000 1.215 191 W CB 0.787 30.224 29.460 -0.038 0.000 1.147 191 W HN 0.063 nan 8.180 nan 0.000 0.563 192 K N 1.329 121.564 120.400 -0.274 0.000 2.074 192 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 192 K C 1.659 178.278 176.600 0.032 0.000 1.048 192 K CA 2.341 58.549 56.287 -0.131 0.000 0.926 192 K CB -0.121 32.255 32.500 -0.207 0.000 0.713 192 K HN 0.433 nan 8.250 nan 0.000 0.444 193 T N 0.832 115.486 114.554 0.167 0.000 2.684 193 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 193 T C 1.905 176.682 174.700 0.127 0.000 1.036 193 T CA 1.624 63.830 62.100 0.176 0.000 1.148 193 T CB -0.223 68.801 68.868 0.259 0.000 0.863 193 T HN 0.041 nan 8.240 nan 0.000 0.436 194 V N 1.399 121.408 119.914 0.158 0.000 2.295 194 V HA -0.173 3.947 4.120 -0.000 0.000 0.246 194 V C 2.728 178.862 176.094 0.067 0.000 1.049 194 V CA 1.841 64.203 62.300 0.103 0.000 1.024 194 V CB -0.931 30.960 31.823 0.115 0.000 0.648 194 V HN 0.427 nan 8.190 nan 0.000 0.447 195 S N 0.847 116.582 115.700 0.058 0.000 2.353 195 S HA -0.225 4.245 4.470 -0.000 0.000 0.222 195 S C 1.878 176.493 174.600 0.023 0.000 1.035 195 S CA 1.805 60.022 58.200 0.029 0.000 1.025 195 S CB -0.560 62.645 63.200 0.009 0.000 0.902 195 S HN 0.625 nan 8.310 nan 0.000 0.440 196 N N 1.466 120.181 118.700 0.025 0.000 2.272 196 N HA 0.002 4.742 4.740 -0.000 0.000 0.185 196 N C 1.514 177.038 175.510 0.024 0.000 1.014 196 N CA 0.769 53.831 53.050 0.020 0.000 0.870 196 N CB -0.454 38.046 38.487 0.021 0.000 0.975 196 N HN 0.374 nan 8.380 nan 0.000 0.433 197 L N 0.251 121.493 121.223 0.032 0.000 2.270 197 L HA 0.052 4.392 4.340 -0.000 0.000 0.210 197 L C 2.094 178.980 176.870 0.026 0.000 1.104 197 L CA 0.550 55.407 54.840 0.029 0.000 0.804 197 L CB -0.050 42.029 42.059 0.034 0.000 0.937 197 L HN 0.085 nan 8.230 nan 0.000 0.450 198 R N -0.371 120.145 120.500 0.027 0.000 2.153 198 R HA -0.070 4.270 4.340 -0.000 0.000 0.218 198 R C 1.896 178.206 176.300 0.017 0.000 1.072 198 R CA 0.594 56.708 56.100 0.023 0.000 0.990 198 R CB -0.052 30.262 30.300 0.023 0.000 0.889 198 R HN 0.425 nan 8.270 nan 0.000 0.452 199 Q N 0.168 119.976 119.800 0.015 0.000 2.451 199 Q HA 0.051 4.391 4.340 -0.000 0.000 0.206 199 Q C 0.293 176.299 176.000 0.010 0.000 0.947 199 Q CA 0.688 56.497 55.803 0.010 0.000 0.937 199 Q CB 0.443 29.186 28.738 0.007 0.000 1.025 199 Q HN 0.135 nan 8.270 nan 0.000 0.511 200 K N 0.000 120.407 120.400 0.012 0.000 2.780 200 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 200 K CA 0.000 56.294 56.287 0.011 0.000 0.838 200 K CB 0.000 32.507 32.500 0.012 0.000 1.064 200 K HN 0.000 nan 8.250 nan 0.000 0.543