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 3jyw_1_M DATA FIRST_RESID 7 DATA SEQUENCE VVIDGKGHLV GRLASVVAKQ LLNGQKIVVV RAEELNISGE FFRNKLKYHD DATA SEQUENCE FLRKATAFNK TRGPFHFRAP SRIFYKALRG MVSHKTARGK AALERLKVFE DATA SEQUENCE GIPPPYDKKK RVVVPQALRV LRLKPGRKYT TLGKLSTSVG WKAAAAAAAA DATA SEQUENCE AAAAAAAAAA AAAAAAAAAA AAAAAAAA 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.121 176.094 0.045 0.000 1.182 7 V CA 0.000 62.323 62.300 0.038 0.000 1.235 7 V CB 0.000 31.841 31.823 0.030 0.000 1.184 8 V N 6.167 126.108 119.914 0.044 0.000 2.455 8 V HA 0.481 4.601 4.120 -0.000 0.000 0.273 8 V C 0.460 176.573 176.094 0.033 0.000 1.045 8 V CA 0.141 62.469 62.300 0.047 0.000 0.976 8 V CB 0.802 32.651 31.823 0.043 0.000 0.993 8 V HN 0.783 nan 8.190 nan 0.000 0.475 9 I N 1.257 121.846 120.570 0.032 0.000 3.861 9 I HA 0.897 5.067 4.170 -0.000 0.000 0.262 9 I C -0.700 175.425 176.117 0.012 0.000 1.269 9 I CA -0.908 60.403 61.300 0.019 0.000 1.140 9 I CB 1.938 39.946 38.000 0.014 0.000 1.424 9 I HN 0.449 nan 8.210 nan 0.000 0.527 10 D N -0.463 119.944 120.400 0.012 0.000 2.977 10 D HA 0.495 5.135 4.640 -0.000 0.000 0.220 10 D C -0.750 175.570 176.300 0.033 0.000 1.267 10 D CA -0.279 53.722 54.000 0.002 0.000 0.884 10 D CB 2.097 42.890 40.800 -0.012 0.000 1.667 10 D HN 0.936 nan 8.370 nan 0.000 0.536 11 G N 3.003 111.793 108.800 -0.017 0.000 3.058 11 G HA2 0.414 4.374 3.960 -0.000 0.000 0.316 11 G HA3 0.414 4.374 3.960 -0.000 0.000 0.316 11 G C -0.439 174.445 174.900 -0.026 0.000 0.951 11 G CA -0.350 44.767 45.100 0.029 0.000 1.535 11 G HN 0.280 nan 8.290 nan 0.000 0.500 12 K N 1.579 121.867 120.400 -0.186 0.000 2.652 12 K HA 0.496 4.815 4.320 -0.000 0.000 0.249 12 K C 0.279 176.471 176.600 -0.679 0.000 0.986 12 K CA -0.275 55.815 56.287 -0.330 0.000 0.867 12 K CB 1.071 33.460 32.500 -0.185 0.000 1.201 12 K HN 0.782 nan 8.250 nan 0.000 0.450 13 G N 4.338 112.840 108.800 -0.497 0.000 2.370 13 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.268 13 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.268 13 G C -0.827 173.844 174.900 -0.382 0.000 1.122 13 G CA 0.690 45.575 45.100 -0.357 0.000 0.963 13 G HN 0.948 nan 8.290 nan 0.000 0.500 14 H N -2.933 116.112 119.070 -0.042 0.000 2.888 14 H HA 0.684 5.240 4.556 -0.000 0.000 0.267 14 H C -0.069 175.234 175.328 -0.041 0.000 1.482 14 H CA -1.236 54.784 56.048 -0.046 0.000 1.165 14 H CB 0.011 29.748 29.762 -0.041 0.000 1.866 14 H HN 0.248 nan 8.280 nan 0.000 0.599 15 L N 0.204 121.518 121.223 0.152 0.000 2.466 15 L HA 0.243 4.583 4.340 -0.000 0.000 0.257 15 L C 1.442 178.355 176.870 0.072 0.000 1.189 15 L CA -0.298 54.581 54.840 0.065 0.000 0.813 15 L CB 0.905 42.971 42.059 0.011 0.000 1.118 15 L HN 0.550 nan 8.230 nan 0.000 0.471 16 V N 0.831 120.788 119.914 0.071 0.000 2.492 16 V HA 0.030 4.150 4.120 -0.000 0.000 0.241 16 V C 1.842 178.003 176.094 0.113 0.000 1.041 16 V CA 1.815 64.183 62.300 0.114 0.000 1.057 16 V CB 0.201 32.102 31.823 0.130 0.000 0.711 16 V HN 0.961 nan 8.190 nan 0.000 0.468 17 G N 0.292 109.124 108.800 0.053 0.000 2.408 17 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.217 17 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.217 17 G C 1.492 176.397 174.900 0.009 0.000 1.150 17 G CA 0.425 45.538 45.100 0.023 0.000 0.776 17 G HN 0.552 nan 8.290 nan 0.000 0.542 18 R N -0.308 120.186 120.500 -0.011 0.000 2.325 18 R HA 0.333 4.673 4.340 -0.000 0.000 0.214 18 R C 1.639 177.892 176.300 -0.078 0.000 0.961 18 R CA -0.002 56.074 56.100 -0.039 0.000 1.086 18 R CB -0.045 30.227 30.300 -0.047 0.000 1.037 18 R HN 0.400 nan 8.270 nan 0.000 0.493 19 L N -1.023 120.169 121.223 -0.052 0.000 2.526 19 L HA 0.297 4.637 4.340 -0.000 0.000 0.210 19 L C 2.118 179.034 176.870 0.076 0.000 1.048 19 L CA 0.546 55.343 54.840 -0.071 0.000 0.852 19 L CB -0.025 41.948 42.059 -0.143 0.000 1.128 19 L HN 0.075 nan 8.230 nan 0.000 0.482 20 A N -0.286 122.635 122.820 0.168 0.000 1.902 20 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 20 A C 2.288 179.892 177.584 0.035 0.000 1.181 20 A CA 2.139 54.267 52.037 0.152 0.000 0.623 20 A CB -0.900 18.096 19.000 -0.008 0.000 0.818 20 A HN 0.496 nan 8.150 nan 0.000 0.443 21 S N -0.271 115.432 115.700 0.004 0.000 2.353 21 S HA -0.164 4.305 4.470 -0.000 0.000 0.222 21 S C 1.881 176.478 174.600 -0.005 0.000 1.035 21 S CA 1.661 59.853 58.200 -0.013 0.000 1.025 21 S CB -0.618 62.571 63.200 -0.018 0.000 0.902 21 S HN 0.384 nan 8.310 nan 0.000 0.440 22 V N 1.315 121.227 119.914 -0.003 0.000 2.490 22 V HA -0.094 4.026 4.120 -0.000 0.000 0.250 22 V C 2.210 178.310 176.094 0.011 0.000 1.061 22 V CA 1.162 63.459 62.300 -0.006 0.000 1.064 22 V CB -0.795 31.013 31.823 -0.025 0.000 0.670 22 V HN 0.327 nan 8.190 nan 0.000 0.461 23 V N 0.293 120.230 119.914 0.038 0.000 2.548 23 V HA -0.161 3.959 4.120 -0.000 0.000 0.249 23 V C 2.683 178.798 176.094 0.035 0.000 1.055 23 V CA 1.726 64.063 62.300 0.062 0.000 1.065 23 V CB -0.816 31.096 31.823 0.147 0.000 0.681 23 V HN 0.546 nan 8.190 nan 0.000 0.462 24 A N -0.329 122.498 122.820 0.012 0.000 1.873 24 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 24 A C 2.249 179.829 177.584 -0.006 0.000 1.186 24 A CA 1.449 53.480 52.037 -0.010 0.000 0.616 24 A CB -0.397 18.585 19.000 -0.030 0.000 0.823 24 A HN 0.373 nan 8.150 nan 0.000 0.442 25 K N -0.079 120.319 120.400 -0.004 0.000 2.280 25 K HA -0.132 4.188 4.320 -0.000 0.000 0.202 25 K C 1.984 178.585 176.600 0.003 0.000 1.047 25 K CA 1.393 57.678 56.287 -0.003 0.000 0.942 25 K CB -0.250 32.248 32.500 -0.004 0.000 0.739 25 K HN 0.705 nan 8.250 nan 0.000 0.457 26 Q N -0.016 119.789 119.800 0.009 0.000 2.212 26 Q HA 0.077 4.416 4.340 -0.000 0.000 0.199 26 Q C 2.096 178.105 176.000 0.016 0.000 0.950 26 Q CA 0.484 56.295 55.803 0.014 0.000 0.863 26 Q CB 0.129 28.879 28.738 0.021 0.000 0.944 26 Q HN 0.207 nan 8.270 nan 0.000 0.465 27 L N 0.298 121.530 121.223 0.016 0.000 2.240 27 L HA -0.127 4.213 4.340 -0.000 0.000 0.211 27 L C 2.100 178.974 176.870 0.007 0.000 1.106 27 L CA 0.017 54.866 54.840 0.015 0.000 0.793 27 L CB -0.287 41.778 42.059 0.010 0.000 0.927 27 L HN 0.238 nan 8.230 nan 0.000 0.446 28 L N 0.636 121.860 121.223 0.002 0.000 2.064 28 L HA -0.390 3.950 4.340 -0.000 0.000 0.234 28 L C 1.934 178.804 176.870 -0.001 0.000 1.103 28 L CA 2.522 57.361 54.840 -0.002 0.000 0.824 28 L CB -0.660 41.398 42.059 -0.002 0.000 0.919 28 L HN 0.355 nan 8.230 nan 0.000 0.447 29 N N -1.457 117.245 118.700 0.003 0.000 2.054 29 N HA 0.089 4.829 4.740 -0.000 0.000 0.193 29 N C 1.075 176.589 175.510 0.006 0.000 1.066 29 N CA 1.579 54.632 53.050 0.004 0.000 0.853 29 N CB -0.427 38.064 38.487 0.005 0.000 1.048 29 N HN 0.497 nan 8.380 nan 0.000 0.431 30 G N -1.046 107.760 108.800 0.010 0.000 4.983 30 G HA2 0.023 3.983 3.960 -0.000 0.000 0.209 30 G HA3 0.023 3.983 3.960 -0.000 0.000 0.209 30 G C -0.910 174.001 174.900 0.019 0.000 0.863 30 G CA -0.451 44.657 45.100 0.014 0.000 0.793 30 G HN 0.069 nan 8.290 nan 0.000 0.341 31 Q N 0.735 120.548 119.800 0.020 0.000 2.352 31 Q HA 0.284 4.624 4.340 -0.000 0.000 0.260 31 Q C -0.320 175.701 176.000 0.035 0.000 0.976 31 Q CA 0.379 56.197 55.803 0.026 0.000 0.881 31 Q CB 1.143 29.895 28.738 0.024 0.000 1.235 31 Q HN 0.133 nan 8.270 nan 0.000 0.419 32 K N 2.713 123.138 120.400 0.041 0.000 2.180 32 K HA 0.227 4.547 4.320 -0.000 0.000 0.250 32 K C -0.928 175.711 176.600 0.065 0.000 1.135 32 K CA -0.201 56.119 56.287 0.054 0.000 1.037 32 K CB 0.065 32.597 32.500 0.054 0.000 1.624 32 K HN 0.308 nan 8.250 nan 0.000 0.382 33 I N 2.834 123.445 120.570 0.070 0.000 2.315 33 I HA 0.060 4.230 4.170 -0.000 0.000 0.291 33 I C -0.115 176.069 176.117 0.111 0.000 1.006 33 I CA -0.722 60.625 61.300 0.080 0.000 1.265 33 I CB 1.327 39.370 38.000 0.071 0.000 1.387 33 I HN 0.165 nan 8.210 nan 0.000 0.475 34 V N 5.507 125.500 119.914 0.133 0.000 2.513 34 V HA 0.705 4.825 4.120 -0.000 0.000 0.299 34 V C -0.265 175.926 176.094 0.162 0.000 1.035 34 V CA -0.770 61.646 62.300 0.193 0.000 0.889 34 V CB 1.578 33.594 31.823 0.323 0.000 0.988 34 V HN 0.318 nan 8.190 nan 0.000 0.440 35 V N 4.833 124.835 119.914 0.147 0.000 2.481 35 V HA 0.517 4.637 4.120 -0.000 0.000 0.286 35 V C -0.000 176.143 176.094 0.083 0.000 1.042 35 V CA -0.395 61.921 62.300 0.026 0.000 0.928 35 V CB 1.661 33.381 31.823 -0.172 0.000 0.986 35 V HN 0.791 nan 8.190 nan 0.000 0.462 36 V N 6.342 126.280 119.914 0.040 0.000 2.376 36 V HA 0.661 4.781 4.120 -0.000 0.000 0.287 36 V C -0.107 175.985 176.094 -0.003 0.000 1.015 36 V CA -0.594 61.757 62.300 0.086 0.000 0.834 36 V CB 0.821 32.669 31.823 0.043 0.000 1.001 36 V HN 0.982 nan 8.190 nan 0.000 0.428 37 R N 2.839 123.339 120.500 -0.001 0.000 0.975 37 R HA -0.071 4.269 4.340 -0.000 0.000 0.433 37 R C 0.156 176.375 176.300 -0.135 0.000 1.357 37 R CA 0.506 56.579 56.100 -0.045 0.000 0.946 37 R CB -1.132 29.141 30.300 -0.045 0.000 2.999 37 R HN 0.875 nan 8.270 nan 0.000 0.525 38 A N 2.313 125.065 122.820 -0.113 0.000 1.933 38 A HA 0.045 4.365 4.320 -0.000 0.000 0.198 38 A C 1.414 178.949 177.584 -0.082 0.000 1.617 38 A CA 0.485 52.440 52.037 -0.136 0.000 1.039 38 A CB 0.028 18.977 19.000 -0.086 0.000 1.066 38 A HN 0.743 nan 8.150 nan 0.000 0.484 39 E N 1.501 121.658 120.200 -0.072 0.000 2.204 39 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 39 E C 0.752 177.336 176.600 -0.026 0.000 0.989 39 E CA 1.401 57.766 56.400 -0.058 0.000 0.824 39 E CB -0.528 29.142 29.700 -0.050 0.000 0.756 39 E HN 0.653 nan 8.360 nan 0.000 0.477 40 E N 0.584 120.764 120.200 -0.032 0.000 2.304 40 E HA 0.201 4.550 4.350 -0.000 0.000 0.212 40 E C -0.218 176.355 176.600 -0.045 0.000 1.185 40 E CA -0.209 56.169 56.400 -0.037 0.000 1.326 40 E CB -0.020 29.647 29.700 -0.055 0.000 1.283 40 E HN 0.283 nan 8.360 nan 0.000 0.440 41 L N -0.425 120.790 121.223 -0.013 0.000 2.578 41 L HA 0.462 4.802 4.340 -0.000 0.000 0.259 41 L C 0.058 176.951 176.870 0.038 0.000 1.082 41 L CA -0.959 53.900 54.840 0.031 0.000 0.843 41 L CB 0.913 43.001 42.059 0.048 0.000 1.535 41 L HN -0.056 nan 8.230 nan 0.000 0.510 42 N N -0.145 118.588 118.700 0.055 0.000 2.572 42 N HA 0.403 5.143 4.740 -0.000 0.000 0.287 42 N C -1.558 173.982 175.510 0.050 0.000 1.136 42 N CA -0.320 52.761 53.050 0.052 0.000 0.900 42 N CB 1.531 40.038 38.487 0.033 0.000 1.484 42 N HN 0.485 nan 8.380 nan 0.000 0.526 43 I N 1.849 122.449 120.570 0.050 0.000 2.664 43 I HA 0.493 4.663 4.170 -0.000 0.000 0.308 43 I C 0.312 176.444 176.117 0.026 0.000 0.984 43 I CA -0.208 61.120 61.300 0.047 0.000 1.213 43 I CB 1.567 39.619 38.000 0.086 0.000 1.379 43 I HN 0.525 nan 8.210 nan 0.000 0.501 44 S N 2.271 117.984 115.700 0.022 0.000 2.448 44 S HA 0.841 5.311 4.470 -0.000 0.000 0.271 44 S C -0.081 174.482 174.600 -0.062 0.000 1.145 44 S CA 0.133 58.346 58.200 0.021 0.000 1.022 44 S CB 1.007 64.228 63.200 0.035 0.000 1.202 44 S HN 1.166 nan 8.310 nan 0.000 0.479 45 G N 0.173 108.935 108.800 -0.064 0.000 2.710 45 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.668 45 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.668 45 G C -0.703 174.028 174.900 -0.282 0.000 1.320 45 G CA -0.499 44.525 45.100 -0.127 0.000 0.860 45 G HN 0.567 nan 8.290 nan 0.000 0.538 46 E N -1.249 118.775 120.200 -0.293 0.000 4.111 46 E HA 0.664 5.014 4.350 -0.000 0.000 0.312 46 E C 0.155 176.240 176.600 -0.858 0.000 1.208 46 E CA -0.346 55.808 56.400 -0.409 0.000 1.785 46 E CB 0.548 30.190 29.700 -0.096 0.000 1.660 46 E HN 0.321 nan 8.360 nan 0.000 0.734 47 F N -0.971 118.589 119.950 -0.650 0.000 2.791 47 F HA 0.308 4.835 4.527 -0.000 0.000 0.316 47 F C 0.399 175.713 175.800 -0.809 0.000 1.134 47 F CA -0.193 57.377 58.000 -0.717 0.000 1.222 47 F CB 0.472 39.000 39.000 -0.787 0.000 1.034 47 F HN 0.263 nan 8.300 nan 0.000 0.516 48 F N -0.976 119.018 119.950 0.073 0.000 2.268 48 F HA 0.228 4.755 4.527 -0.000 0.000 0.262 48 F C 2.161 177.975 175.800 0.023 0.000 0.910 48 F CA -0.194 57.838 58.000 0.053 0.000 1.142 48 F CB -0.162 38.867 39.000 0.048 0.000 1.229 48 F HN -0.416 nan 8.300 nan 0.000 0.781 49 R N 0.645 121.258 120.500 0.188 0.000 2.062 49 R HA -0.066 4.273 4.340 -0.000 0.000 0.229 49 R C 0.495 176.825 176.300 0.050 0.000 1.128 49 R CA 1.171 57.331 56.100 0.101 0.000 0.960 49 R CB -0.531 29.820 30.300 0.084 0.000 0.855 49 R HN 0.119 nan 8.270 nan 0.000 0.432 50 N N 1.181 119.872 118.700 -0.014 0.000 2.968 50 N HA -0.016 4.724 4.740 -0.000 0.000 0.271 50 N C 0.173 175.618 175.510 -0.108 0.000 1.174 50 N CA -0.034 52.988 53.050 -0.047 0.000 1.096 50 N CB 0.333 38.729 38.487 -0.151 0.000 1.403 50 N HN 0.122 nan 8.380 nan 0.000 0.522 51 K N 1.948 122.351 120.400 0.006 0.000 2.997 51 K HA -0.002 4.318 4.320 -0.000 0.000 0.259 51 K C 0.847 177.481 176.600 0.057 0.000 2.334 51 K CA -0.233 56.063 56.287 0.013 0.000 1.377 51 K CB -0.536 31.983 32.500 0.032 0.000 2.602 51 K HN 0.211 nan 8.250 nan 0.000 0.425 52 L N 2.573 123.823 121.223 0.045 0.000 1.973 52 L HA 0.060 4.400 4.340 -0.000 0.000 0.208 52 L C 0.127 177.004 176.870 0.011 0.000 1.073 52 L CA 1.819 56.671 54.840 0.020 0.000 0.746 52 L CB -0.277 41.794 42.059 0.021 0.000 0.891 52 L HN 0.090 nan 8.230 nan 0.000 0.433 53 K N 0.656 121.062 120.400 0.010 0.000 2.150 53 K HA 0.185 4.504 4.320 -0.000 0.000 0.261 53 K C -1.430 175.152 176.600 -0.030 0.000 1.127 53 K CA -0.002 56.261 56.287 -0.040 0.000 0.989 53 K CB -0.230 32.242 32.500 -0.047 0.000 1.475 53 K HN 0.235 nan 8.250 nan 0.000 0.391 54 Y N 0.268 120.465 120.300 -0.171 0.000 2.581 54 Y HA 0.210 4.760 4.550 -0.000 0.000 0.345 54 Y C 1.053 176.815 175.900 -0.231 0.000 1.036 54 Y CA -0.888 57.111 58.100 -0.168 0.000 1.042 54 Y CB 1.322 39.764 38.460 -0.029 0.000 1.289 54 Y HN 0.497 nan 8.280 nan 0.000 0.471 55 H N 1.348 119.754 119.070 -1.106 0.000 2.556 55 H HA 0.035 4.591 4.556 -0.000 0.000 0.268 55 H C -0.355 174.604 175.328 -0.616 0.000 0.996 55 H CA 0.688 56.259 56.048 -0.795 0.000 1.157 55 H CB 0.321 29.691 29.762 -0.654 0.000 1.355 55 H HN 0.619 nan 8.280 nan 0.000 0.597 56 D N 0.228 120.601 120.400 -0.046 0.000 2.406 56 D HA 0.022 4.662 4.640 -0.000 0.000 0.288 56 D C -0.072 176.299 176.300 0.117 0.000 1.186 56 D CA -0.421 53.651 54.000 0.121 0.000 1.098 56 D CB 0.419 41.441 40.800 0.370 0.000 1.160 56 D HN -0.051 nan 8.370 nan 0.000 0.561 57 F N 1.351 121.328 119.950 0.045 0.000 2.405 57 F HA 0.259 4.786 4.527 -0.000 0.000 0.355 57 F C 0.206 176.043 175.800 0.063 0.000 1.121 57 F CA -0.275 57.746 58.000 0.035 0.000 1.112 57 F CB 0.485 39.525 39.000 0.066 0.000 1.126 57 F HN 0.026 nan 8.300 nan 0.000 0.481 58 L N 4.481 125.596 121.223 -0.180 0.000 1.492 58 L HA 0.188 4.528 4.340 -0.000 0.000 0.135 58 L C 0.839 177.556 176.870 -0.255 0.000 1.363 58 L CA 0.578 55.236 54.840 -0.303 0.000 1.164 58 L CB -0.134 41.873 42.059 -0.087 0.000 2.427 58 L HN 0.627 nan 8.230 nan 0.000 0.476 59 R N 0.045 120.495 120.500 -0.084 0.000 2.977 59 R HA 0.153 4.493 4.340 -0.000 0.000 0.161 59 R C 1.732 178.060 176.300 0.047 0.000 0.805 59 R CA 1.186 57.272 56.100 -0.024 0.000 1.044 59 R CB 0.140 30.427 30.300 -0.021 0.000 1.433 59 R HN 0.273 nan 8.270 nan 0.000 0.570 60 K N 0.099 120.504 120.400 0.007 0.000 2.028 60 K HA 0.269 4.589 4.320 -0.000 0.000 0.211 60 K C 0.290 176.892 176.600 0.003 0.000 1.034 60 K CA 0.798 57.110 56.287 0.041 0.000 0.999 60 K CB -0.635 31.840 32.500 -0.042 0.000 1.060 60 K HN 0.053 nan 8.250 nan 0.000 0.451 61 A N 1.128 123.722 122.820 -0.376 0.000 3.037 61 A HA 0.243 4.563 4.320 -0.000 0.000 0.272 61 A C -0.130 177.179 177.584 -0.459 0.000 1.723 61 A CA -0.214 51.330 52.037 -0.821 0.000 1.413 61 A CB -0.670 17.438 19.000 -1.488 0.000 1.112 61 A HN 0.655 nan 8.150 nan 0.000 0.606 62 T N -0.052 114.447 114.554 -0.091 0.000 3.705 62 T HA 0.254 4.604 4.350 -0.000 0.000 0.267 62 T C 0.980 175.747 174.700 0.112 0.000 0.954 62 T CA 0.546 62.645 62.100 -0.001 0.000 1.149 62 T CB -0.209 68.672 68.868 0.022 0.000 1.118 62 T HN 0.753 nan 8.240 nan 0.000 0.414 63 A N 1.432 124.356 122.820 0.174 0.000 2.807 63 A HA 0.675 4.995 4.320 -0.000 0.000 0.307 63 A C -0.809 176.919 177.584 0.240 0.000 1.532 63 A CA 0.111 52.258 52.037 0.182 0.000 1.215 63 A CB -1.245 17.872 19.000 0.196 0.000 1.127 63 A HN 0.548 nan 8.150 nan 0.000 0.543 64 F N 4.060 124.032 119.950 0.036 0.000 3.613 64 F HA 0.249 4.776 4.527 0.000 0.000 0.422 64 F C -0.878 174.979 175.800 0.096 0.000 1.068 64 F CA -0.448 57.560 58.000 0.015 0.000 1.450 64 F CB 0.638 39.574 39.000 -0.108 0.000 2.555 64 F HN 0.700 nan 8.300 nan 0.000 0.763 65 N N 3.034 121.824 118.700 0.151 0.000 3.322 65 N HA 0.361 5.101 4.740 -0.000 0.000 0.233 65 N C -1.958 173.574 175.510 0.036 0.000 1.399 65 N CA -0.971 52.164 53.050 0.141 0.000 0.894 65 N CB 2.712 41.290 38.487 0.153 0.000 1.440 65 N HN 0.429 nan 8.380 nan 0.000 0.503 66 K N -0.732 119.685 120.400 0.028 0.000 1.754 66 K HA 0.518 4.838 4.320 -0.000 0.000 0.264 66 K C 0.529 177.129 176.600 0.000 0.000 0.932 66 K CA -0.154 56.134 56.287 0.001 0.000 0.833 66 K CB 0.970 33.463 32.500 -0.011 0.000 2.355 66 K HN 0.501 nan 8.250 nan 0.000 0.873 67 T N 0.677 115.226 114.554 -0.007 0.000 2.818 67 T HA 0.124 4.474 4.350 -0.000 0.000 0.246 67 T C 0.257 174.949 174.700 -0.013 0.000 1.036 67 T CA 0.776 62.867 62.100 -0.015 0.000 1.160 67 T CB -0.064 68.795 68.868 -0.015 0.000 0.869 67 T HN 0.252 nan 8.240 nan 0.000 0.419 68 R N 1.806 122.303 120.500 -0.004 0.000 2.870 68 R HA 0.564 4.903 4.340 -0.000 0.000 0.254 68 R C 0.140 176.448 176.300 0.014 0.000 1.392 68 R CA -0.378 55.724 56.100 0.003 0.000 1.322 68 R CB 0.390 30.693 30.300 0.004 0.000 1.205 68 R HN 0.437 nan 8.270 nan 0.000 0.597 69 G N 1.933 110.749 108.800 0.026 0.000 2.489 69 G HA2 0.302 4.262 3.960 -0.000 0.000 0.305 69 G HA3 0.302 4.262 3.960 -0.000 0.000 0.305 69 G C -2.862 172.097 174.900 0.098 0.000 1.311 69 G CA -0.850 44.281 45.100 0.052 0.000 0.813 69 G HN 0.107 nan 8.290 nan 0.000 0.480 70 P HA 0.506 nan 4.420 nan 0.000 0.273 70 P C -1.248 176.252 177.300 0.333 0.000 1.250 70 P CA -0.120 63.143 63.100 0.271 0.000 0.793 70 P CB 0.510 32.532 31.700 0.537 0.000 1.011 71 F N 0.146 120.115 119.950 0.033 0.000 2.630 71 F HA 0.310 4.837 4.527 -0.000 0.000 0.325 71 F C -0.104 175.597 175.800 -0.166 0.000 1.184 71 F CA -0.502 57.506 58.000 0.013 0.000 1.011 71 F CB 1.232 40.232 39.000 -0.001 0.000 1.268 71 F HN 0.423 nan 8.300 nan 0.000 0.480 72 H N 4.631 123.602 119.070 -0.165 0.000 4.150 72 H HA 0.687 5.243 4.556 -0.000 0.000 0.267 72 H C -1.248 173.842 175.328 -0.397 0.000 1.481 72 H CA 0.494 56.323 56.048 -0.366 0.000 1.230 72 H CB 1.003 30.396 29.762 -0.616 0.000 0.975 72 H HN 0.445 nan 8.280 nan 0.000 0.637 73 F N -1.741 118.151 119.950 -0.097 0.000 2.770 73 F HA 0.460 4.987 4.527 -0.000 0.000 0.313 73 F C -1.110 174.677 175.800 -0.021 0.000 1.154 73 F CA -1.264 56.657 58.000 -0.132 0.000 0.923 73 F CB 1.406 40.323 39.000 -0.139 0.000 1.301 73 F HN 0.377 nan 8.300 nan 0.000 0.449 74 R N 0.958 121.615 120.500 0.261 0.000 2.648 74 R HA 0.829 5.168 4.340 -0.000 0.000 0.341 74 R C -1.546 174.911 176.300 0.262 0.000 1.154 74 R CA -0.230 56.020 56.100 0.249 0.000 1.228 74 R CB 0.829 31.227 30.300 0.163 0.000 1.311 74 R HN 1.223 nan 8.270 nan 0.000 0.659 75 A N 1.533 124.460 122.820 0.178 0.000 2.574 75 A HA 0.605 4.925 4.320 -0.000 0.000 0.297 75 A C -2.617 174.717 177.584 -0.417 0.000 1.062 75 A CA -1.299 50.597 52.037 -0.235 0.000 0.686 75 A CB 1.939 20.793 19.000 -0.243 0.000 1.285 75 A HN 0.102 nan 8.150 nan 0.000 0.403 76 P HA 0.005 nan 4.420 nan 0.000 0.249 76 P C 0.896 177.949 177.300 -0.412 0.000 1.229 76 P CA 1.224 64.038 63.100 -0.477 0.000 0.788 76 P CB 0.310 31.710 31.700 -0.500 0.000 1.072 77 S N 0.021 115.440 115.700 -0.469 0.000 2.427 77 S HA 0.105 4.575 4.470 -0.000 0.000 0.224 77 S C 1.992 176.448 174.600 -0.239 0.000 1.047 77 S CA -0.016 58.019 58.200 -0.275 0.000 0.953 77 S CB -0.566 62.519 63.200 -0.193 0.000 0.824 77 S HN 0.036 nan 8.310 nan 0.000 0.502 78 R N 0.828 121.136 120.500 -0.321 0.000 2.275 78 R HA 0.354 4.694 4.340 -0.000 0.000 0.199 78 R C 1.883 177.779 176.300 -0.673 0.000 0.989 78 R CA 0.544 56.438 56.100 -0.343 0.000 1.016 78 R CB -0.468 29.694 30.300 -0.230 0.000 0.918 78 R HN 0.464 nan 8.270 nan 0.000 0.473 79 I N -0.112 119.932 120.570 -0.877 0.000 2.127 79 I HA -0.312 3.858 4.170 -0.000 0.000 0.241 79 I C 1.956 177.794 176.117 -0.466 0.000 1.075 79 I CA 1.555 62.253 61.300 -1.003 0.000 1.334 79 I CB -0.332 37.360 38.000 -0.514 0.000 1.040 79 I HN 0.090 nan 8.210 nan 0.000 0.405 80 F N 0.124 119.887 119.950 -0.313 0.000 2.407 80 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 80 F C 2.333 178.062 175.800 -0.118 0.000 1.097 80 F CA 1.011 58.906 58.000 -0.176 0.000 1.422 80 F CB -0.183 38.751 39.000 -0.111 0.000 1.067 80 F HN -0.004 nan 8.300 nan 0.000 0.539 81 Y N 0.684 120.863 120.300 -0.202 0.000 2.206 81 Y HA -0.096 4.454 4.550 -0.000 0.000 0.292 81 Y C 2.444 178.193 175.900 -0.252 0.000 1.123 81 Y CA 1.863 59.844 58.100 -0.199 0.000 1.142 81 Y CB -0.509 37.845 38.460 -0.176 0.000 1.006 81 Y HN -0.073 nan 8.280 nan 0.000 0.518 82 K N 0.674 120.920 120.400 -0.256 0.000 2.097 82 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 82 K C 2.095 178.527 176.600 -0.281 0.000 1.050 82 K CA 1.361 57.496 56.287 -0.253 0.000 0.938 82 K CB -0.738 31.718 32.500 -0.075 0.000 0.718 82 K HN 0.278 nan 8.250 nan 0.000 0.442 83 A N 0.091 122.707 122.820 -0.340 0.000 1.978 83 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 83 A C 1.779 179.120 177.584 -0.406 0.000 1.170 83 A CA 1.331 53.148 52.037 -0.368 0.000 0.636 83 A CB -0.326 18.388 19.000 -0.476 0.000 0.810 83 A HN 0.334 nan 8.150 nan 0.000 0.448 84 L N -1.340 119.593 121.223 -0.482 0.000 3.017 84 L HA 0.276 4.616 4.340 -0.000 0.000 0.255 84 L C 1.832 178.503 176.870 -0.332 0.000 1.247 84 L CA -0.103 54.492 54.840 -0.408 0.000 1.038 84 L CB 0.061 41.835 42.059 -0.476 0.000 1.380 84 L HN 0.425 nan 8.230 nan 0.000 0.548 85 R N -0.854 119.451 120.500 -0.326 0.000 2.146 85 R HA 0.062 4.402 4.340 -0.000 0.000 0.206 85 R C 1.856 178.053 176.300 -0.173 0.000 1.049 85 R CA 0.901 56.855 56.100 -0.245 0.000 1.029 85 R CB 0.009 30.149 30.300 -0.267 0.000 0.949 85 R HN 0.363 nan 8.270 nan 0.000 0.471 86 G N 0.538 109.230 108.800 -0.181 0.000 2.559 86 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.216 86 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.216 86 G C 1.070 175.901 174.900 -0.115 0.000 1.126 86 G CA 0.243 45.266 45.100 -0.128 0.000 0.778 86 G HN 0.180 nan 8.290 nan 0.000 0.543 87 M N -0.294 119.220 119.600 -0.142 0.000 2.119 87 M HA 0.150 4.630 4.480 -0.000 0.000 0.205 87 M C 0.610 176.859 176.300 -0.084 0.000 1.285 87 M CA 0.371 55.605 55.300 -0.110 0.000 1.160 87 M CB -0.116 32.407 32.600 -0.128 0.000 1.039 87 M HN -0.200 nan 8.290 nan 0.000 0.439 88 V N 1.902 121.761 119.914 -0.091 0.000 2.403 88 V HA 0.051 4.170 4.120 -0.000 0.000 0.265 88 V C 0.377 176.438 176.094 -0.055 0.000 1.034 88 V CA -0.148 62.114 62.300 -0.063 0.000 1.036 88 V CB 0.021 31.808 31.823 -0.060 0.000 1.032 88 V HN 0.411 nan 8.190 nan 0.000 0.478 89 S N 3.283 118.973 115.700 -0.017 0.000 2.634 89 S HA 0.145 4.615 4.470 -0.000 0.000 0.261 89 S C 1.345 175.994 174.600 0.083 0.000 1.271 89 S CA -0.356 57.865 58.200 0.036 0.000 0.985 89 S CB 0.429 63.670 63.200 0.068 0.000 0.968 89 S HN 0.953 nan 8.310 nan 0.000 0.568 90 H N 1.250 120.288 119.070 -0.053 0.000 2.539 90 H HA 0.255 4.810 4.556 -0.000 0.000 0.267 90 H C 1.634 176.945 175.328 -0.028 0.000 0.982 90 H CA 0.638 56.661 56.048 -0.042 0.000 1.146 90 H CB -0.327 29.412 29.762 -0.039 0.000 1.382 90 H HN 0.613 nan 8.280 nan 0.000 0.577 91 K N 1.660 121.968 120.400 -0.153 0.000 1.978 91 K HA -0.094 4.226 4.320 -0.000 0.000 0.214 91 K C 0.579 177.089 176.600 -0.150 0.000 1.049 91 K CA 1.829 57.979 56.287 -0.228 0.000 0.939 91 K CB -0.067 32.386 32.500 -0.078 0.000 0.721 91 K HN 0.449 nan 8.250 nan 0.000 0.441 92 T N -2.390 112.118 114.554 -0.077 0.000 2.849 92 T HA 0.394 4.744 4.350 -0.000 0.000 0.284 92 T C 1.115 175.786 174.700 -0.049 0.000 1.004 92 T CA -0.307 61.760 62.100 -0.055 0.000 1.021 92 T CB 1.616 70.463 68.868 -0.034 0.000 1.013 92 T HN 0.238 nan 8.240 nan 0.000 0.527 93 A N 0.855 123.653 122.820 -0.037 0.000 1.897 93 A HA 0.013 4.332 4.320 -0.000 0.000 0.215 93 A C 2.427 180.001 177.584 -0.017 0.000 1.181 93 A CA 1.358 53.379 52.037 -0.028 0.000 0.620 93 A CB -0.768 18.218 19.000 -0.022 0.000 0.821 93 A HN 0.934 nan 8.150 nan 0.000 0.443 94 R N -0.427 120.064 120.500 -0.015 0.000 2.148 94 R HA -0.071 4.269 4.340 -0.000 0.000 0.227 94 R C 2.115 178.409 176.300 -0.010 0.000 1.103 94 R CA 1.293 57.387 56.100 -0.010 0.000 0.983 94 R CB -0.521 29.773 30.300 -0.010 0.000 0.874 94 R HN 0.462 nan 8.270 nan 0.000 0.451 95 G N 1.507 110.299 108.800 -0.014 0.000 2.414 95 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.215 95 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.215 95 G C 1.276 176.173 174.900 -0.005 0.000 1.188 95 G CA 1.092 46.185 45.100 -0.012 0.000 0.783 95 G HN 0.435 nan 8.290 nan 0.000 0.537 96 K N 0.975 121.377 120.400 0.003 0.000 2.148 96 K HA 0.382 4.701 4.320 -0.000 0.000 0.204 96 K C 2.414 179.020 176.600 0.010 0.000 1.050 96 K CA 1.402 57.700 56.287 0.018 0.000 0.942 96 K CB -0.510 32.008 32.500 0.029 0.000 0.724 96 K HN 0.213 nan 8.250 nan 0.000 0.446 97 A N 1.595 124.417 122.820 0.005 0.000 1.898 97 A HA 0.080 4.400 4.320 -0.000 0.000 0.216 97 A C 2.525 180.113 177.584 0.008 0.000 1.181 97 A CA 1.647 53.689 52.037 0.008 0.000 0.620 97 A CB -1.037 17.966 19.000 0.005 0.000 0.819 97 A HN 0.431 nan 8.150 nan 0.000 0.442 98 A N -0.617 122.203 122.820 0.001 0.000 2.015 98 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 98 A C 2.158 179.738 177.584 -0.007 0.000 1.163 98 A CA 1.317 53.353 52.037 -0.001 0.000 0.646 98 A CB -0.513 18.482 19.000 -0.008 0.000 0.806 98 A HN 0.523 nan 8.150 nan 0.000 0.448 99 L N -0.738 120.472 121.223 -0.021 0.000 2.056 99 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 99 L C 2.348 179.209 176.870 -0.015 0.000 1.078 99 L CA 1.388 56.199 54.840 -0.050 0.000 0.749 99 L CB -0.244 41.771 42.059 -0.073 0.000 0.901 99 L HN 0.325 nan 8.230 nan 0.000 0.433 100 E N -0.066 120.142 120.200 0.014 0.000 2.338 100 E HA -0.143 4.207 4.350 -0.000 0.000 0.197 100 E C 2.113 178.744 176.600 0.053 0.000 1.007 100 E CA 0.478 56.904 56.400 0.044 0.000 0.849 100 E CB 0.014 29.738 29.700 0.041 0.000 0.774 100 E HN 0.447 nan 8.360 nan 0.000 0.506 101 R N 0.126 120.652 120.500 0.043 0.000 2.189 101 R HA -0.007 4.332 4.340 -0.000 0.000 0.218 101 R C 1.051 177.394 176.300 0.071 0.000 1.074 101 R CA 0.115 56.246 56.100 0.052 0.000 0.991 101 R CB -0.714 29.610 30.300 0.040 0.000 0.883 101 R HN 0.064 nan 8.270 nan 0.000 0.457 102 L N 1.521 122.787 121.223 0.071 0.000 2.282 102 L HA 0.370 4.710 4.340 -0.000 0.000 0.288 102 L C -0.946 176.007 176.870 0.137 0.000 1.033 102 L CA -0.356 54.544 54.840 0.100 0.000 0.807 102 L CB 1.181 43.288 42.059 0.080 0.000 1.209 102 L HN -0.225 nan 8.230 nan 0.000 0.423 103 K N 3.369 123.828 120.400 0.098 0.000 2.427 103 K HA 0.632 4.952 4.320 -0.000 0.000 0.252 103 K C -1.398 175.094 176.600 -0.179 0.000 0.931 103 K CA -0.510 55.763 56.287 -0.023 0.000 0.793 103 K CB 2.374 34.720 32.500 -0.258 0.000 1.211 103 K HN 0.392 nan 8.250 nan 0.000 0.426 104 V N 3.679 123.483 119.914 -0.184 0.000 2.716 104 V HA 0.617 4.737 4.120 -0.000 0.000 0.304 104 V C -1.284 174.495 176.094 -0.526 0.000 1.053 104 V CA -0.403 61.808 62.300 -0.148 0.000 0.984 104 V CB 0.655 32.565 31.823 0.145 0.000 1.021 104 V HN 0.596 nan 8.190 nan 0.000 0.467 105 F N 3.159 123.097 119.950 -0.021 0.000 2.546 105 F HA 0.524 5.051 4.527 -0.000 0.000 0.320 105 F C 0.190 175.969 175.800 -0.035 0.000 1.076 105 F CA -0.625 57.356 58.000 -0.031 0.000 0.928 105 F CB 1.626 40.613 39.000 -0.021 0.000 1.189 105 F HN 0.389 nan 8.300 nan 0.000 0.465 106 E N 1.418 121.712 120.200 0.157 0.000 2.301 106 E HA 0.526 4.876 4.350 -0.000 0.000 0.275 106 E C 0.394 177.074 176.600 0.135 0.000 1.030 106 E CA 0.538 57.007 56.400 0.114 0.000 0.852 106 E CB 1.414 31.189 29.700 0.125 0.000 1.060 106 E HN 0.842 nan 8.360 nan 0.000 0.401 107 G N 3.029 111.882 108.800 0.089 0.000 2.660 107 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.215 107 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.215 107 G C -0.557 174.364 174.900 0.035 0.000 1.345 107 G CA -0.182 44.955 45.100 0.062 0.000 0.877 107 G HN 0.627 nan 8.290 nan 0.000 0.549 108 I N 2.219 122.791 120.570 0.004 0.000 2.595 108 I HA 0.427 4.597 4.170 -0.000 0.000 0.275 108 I C -1.387 174.698 176.117 -0.054 0.000 1.092 108 I CA -2.576 58.707 61.300 -0.029 0.000 1.145 108 I CB 1.864 39.847 38.000 -0.029 0.000 1.276 108 I HN 0.338 nan 8.210 nan 0.000 0.497 109 P HA 0.108 nan 4.420 nan 0.000 0.219 109 P C -1.906 175.324 177.300 -0.116 0.000 1.150 109 P CA 0.619 63.645 63.100 -0.123 0.000 0.814 109 P CB -1.211 30.368 31.700 -0.202 0.000 0.787 110 P HA 0.160 nan 4.420 nan 0.000 0.271 110 P C -2.141 175.156 177.300 -0.006 0.000 1.233 110 P CA -1.101 61.965 63.100 -0.056 0.000 0.764 110 P CB -0.145 31.528 31.700 -0.045 0.000 0.825 111 P HA -0.041 nan 4.420 nan 0.000 0.236 111 P C -0.006 177.350 177.300 0.093 0.000 1.177 111 P CA 0.684 63.808 63.100 0.041 0.000 0.773 111 P CB 0.000 31.723 31.700 0.038 0.000 0.878 112 Y N 0.791 121.068 120.300 -0.038 0.000 2.334 112 Y HA 0.322 4.872 4.550 -0.000 0.000 0.325 112 Y C -0.074 175.809 175.900 -0.029 0.000 1.308 112 Y CA -1.117 56.965 58.100 -0.030 0.000 1.389 112 Y CB 0.353 38.795 38.460 -0.029 0.000 1.328 112 Y HN -0.291 nan 8.280 nan 0.000 0.532 113 D N 3.504 123.438 120.400 -0.777 0.000 2.412 113 D HA 0.191 4.831 4.640 -0.000 0.000 0.224 113 D C -0.213 175.758 176.300 -0.548 0.000 1.093 113 D CA -0.464 53.210 54.000 -0.543 0.000 0.850 113 D CB 0.656 41.195 40.800 -0.434 0.000 1.046 113 D HN 0.371 nan 8.370 nan 0.000 0.507 114 K N 1.527 121.798 120.400 -0.214 0.000 2.617 114 K HA 0.435 4.755 4.320 -0.000 0.000 0.298 114 K C -0.223 176.332 176.600 -0.075 0.000 0.984 114 K CA -0.753 55.483 56.287 -0.084 0.000 1.299 114 K CB 0.021 32.521 32.500 0.000 0.000 1.608 114 K HN -0.147 nan 8.250 nan 0.000 0.730 115 K N 1.106 121.488 120.400 -0.028 0.000 2.338 115 K HA 0.118 4.437 4.320 -0.000 0.000 0.290 115 K C 0.243 176.834 176.600 -0.016 0.000 1.069 115 K CA 0.317 56.592 56.287 -0.019 0.000 0.941 115 K CB 0.780 33.280 32.500 -0.001 0.000 1.023 115 K HN 0.493 nan 8.250 nan 0.000 0.477 116 K N 1.656 122.042 120.400 -0.024 0.000 2.737 116 K HA 0.203 4.523 4.320 -0.000 0.000 0.222 116 K C 1.401 177.995 176.600 -0.010 0.000 1.609 116 K CA -0.333 55.939 56.287 -0.024 0.000 0.976 116 K CB 0.341 32.806 32.500 -0.059 0.000 1.947 116 K HN 0.253 nan 8.250 nan 0.000 0.433 117 R N 0.289 120.773 120.500 -0.027 0.000 2.342 117 R HA 0.178 4.518 4.340 -0.000 0.000 0.179 117 R C 2.006 178.300 176.300 -0.011 0.000 0.989 117 R CA 0.408 56.493 56.100 -0.026 0.000 1.125 117 R CB 0.088 30.359 30.300 -0.048 0.000 1.211 117 R HN 0.041 nan 8.270 nan 0.000 0.568 118 V N 1.438 121.339 119.914 -0.021 0.000 2.346 118 V HA 0.085 4.205 4.120 -0.000 0.000 0.244 118 V C 0.375 176.463 176.094 -0.009 0.000 1.037 118 V CA 1.209 63.499 62.300 -0.016 0.000 1.029 118 V CB 0.632 32.442 31.823 -0.022 0.000 0.663 118 V HN 0.173 nan 8.190 nan 0.000 0.454 119 V N 1.866 121.772 119.914 -0.012 0.000 2.334 119 V HA 0.729 4.849 4.120 -0.000 0.000 0.267 119 V C -0.283 175.811 176.094 0.001 0.000 1.040 119 V CA -0.264 62.032 62.300 -0.007 0.000 0.866 119 V CB 0.200 32.015 31.823 -0.012 0.000 1.019 119 V HN 0.350 nan 8.190 nan 0.000 0.468 120 V N 2.233 122.151 119.914 0.007 0.000 3.226 120 V HA 0.781 4.901 4.120 -0.000 0.000 0.304 120 V C -2.548 173.545 176.094 -0.001 0.000 1.336 120 V CA -1.751 60.555 62.300 0.011 0.000 1.066 120 V CB 0.973 32.818 31.823 0.037 0.000 1.087 120 V HN 0.620 nan 8.190 nan 0.000 0.451 121 P HA 0.334 nan 4.420 nan 0.000 0.288 121 P C -0.390 176.898 177.300 -0.021 0.000 1.291 121 P CA -0.430 62.659 63.100 -0.018 0.000 0.766 121 P CB 0.201 31.884 31.700 -0.028 0.000 1.242 122 Q N -0.605 119.182 119.800 -0.022 0.000 2.370 122 Q HA 0.431 4.771 4.340 -0.000 0.000 0.186 122 Q C 0.774 176.755 176.000 -0.031 0.000 1.093 122 Q CA 0.316 56.107 55.803 -0.020 0.000 1.142 122 Q CB -0.220 28.508 28.738 -0.016 0.000 1.175 122 Q HN 0.632 nan 8.270 nan 0.000 0.625 123 A N -1.033 121.771 122.820 -0.025 0.000 5.479 123 A HA -0.368 3.952 4.320 -0.000 0.000 0.301 123 A C 0.923 178.488 177.584 -0.032 0.000 1.961 123 A CA 1.609 53.628 52.037 -0.030 0.000 0.716 123 A CB -1.597 17.380 19.000 -0.038 0.000 1.266 123 A HN 0.863 nan 8.150 nan 0.000 0.372 124 L N -3.631 117.559 121.223 -0.056 0.000 3.639 124 L HA -0.294 4.046 4.340 -0.000 0.000 0.053 124 L C 1.191 178.081 176.870 0.033 0.000 4.336 124 L CA 2.110 56.909 54.840 -0.069 0.000 0.628 124 L CB -1.032 40.952 42.059 -0.126 0.000 3.503 124 L HN 0.893 nan 8.230 nan 0.000 0.874 125 R N 1.168 121.700 120.500 0.054 0.000 3.235 125 R HA 0.418 4.758 4.340 -0.000 0.000 0.232 125 R C -0.497 175.806 176.300 0.005 0.000 1.475 125 R CA -0.370 55.763 56.100 0.054 0.000 1.405 125 R CB 0.433 30.765 30.300 0.053 0.000 1.266 125 R HN 0.044 nan 8.270 nan 0.000 0.650 126 V N 3.467 123.372 119.914 -0.015 0.000 2.715 126 V HA 0.038 4.158 4.120 -0.000 0.000 0.299 126 V C 0.486 176.548 176.094 -0.053 0.000 1.054 126 V CA -0.032 62.245 62.300 -0.038 0.000 1.077 126 V CB 0.955 32.746 31.823 -0.054 0.000 0.972 126 V HN 0.434 nan 8.190 nan 0.000 0.484 127 L N 5.737 126.934 121.223 -0.044 0.000 2.282 127 L HA 0.532 4.872 4.340 -0.000 0.000 0.288 127 L C 0.207 177.050 176.870 -0.046 0.000 1.033 127 L CA -0.035 54.782 54.840 -0.039 0.000 0.807 127 L CB 1.131 43.178 42.059 -0.020 0.000 1.209 127 L HN 0.605 nan 8.230 nan 0.000 0.423 128 R N 3.535 124.003 120.500 -0.054 0.000 2.246 128 R HA 0.577 4.917 4.340 -0.000 0.000 0.332 128 R C -0.396 175.908 176.300 0.006 0.000 0.974 128 R CA -0.326 55.751 56.100 -0.039 0.000 0.837 128 R CB 1.649 31.892 30.300 -0.095 0.000 1.145 128 R HN 0.496 nan 8.270 nan 0.000 0.467 129 L N 2.151 123.383 121.223 0.015 0.000 3.944 129 L HA 0.224 4.564 4.340 -0.000 0.000 0.198 129 L C 1.727 178.615 176.870 0.030 0.000 1.162 129 L CA -0.099 54.755 54.840 0.024 0.000 1.054 129 L CB -0.589 41.479 42.059 0.015 0.000 1.673 129 L HN 0.276 nan 8.230 nan 0.000 0.737 130 K N 1.449 121.862 120.400 0.022 0.000 2.032 130 K HA 0.004 4.324 4.320 -0.000 0.000 0.209 130 K C -1.657 174.959 176.600 0.028 0.000 1.048 130 K CA 0.849 57.150 56.287 0.023 0.000 0.927 130 K CB -1.670 30.840 32.500 0.017 0.000 0.712 130 K HN 0.185 nan 8.250 nan 0.000 0.441 131 P HA 0.200 nan 4.420 nan 0.000 0.268 131 P C -0.387 176.941 177.300 0.047 0.000 1.204 131 P CA 0.801 63.915 63.100 0.024 0.000 0.768 131 P CB 0.645 32.345 31.700 0.000 0.000 0.842 132 G N 2.979 111.825 108.800 0.078 0.000 3.292 132 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.636 132 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.636 132 G C 0.521 175.552 174.900 0.219 0.000 1.069 132 G CA -0.676 44.518 45.100 0.156 0.000 0.890 132 G HN 0.477 nan 8.290 nan 0.000 0.427 133 R N 1.486 122.095 120.500 0.181 0.000 2.038 133 R HA 0.152 4.492 4.340 -0.000 0.000 0.214 133 R C 1.396 177.747 176.300 0.085 0.000 1.249 133 R CA 1.353 57.532 56.100 0.131 0.000 1.025 133 R CB -0.489 29.861 30.300 0.083 0.000 0.911 133 R HN 0.726 nan 8.270 nan 0.000 0.456 134 K N 1.628 122.078 120.400 0.084 0.000 2.172 134 K HA 0.298 4.618 4.320 -0.000 0.000 0.276 134 K C -0.738 175.900 176.600 0.063 0.000 1.013 134 K CA -0.418 55.866 56.287 -0.005 0.000 0.913 134 K CB 0.991 33.505 32.500 0.024 0.000 1.055 134 K HN 0.215 nan 8.250 nan 0.000 0.461 135 Y N -2.756 117.515 120.300 -0.050 0.000 2.583 135 Y HA 0.277 4.827 4.550 -0.000 0.000 0.330 135 Y C -0.559 175.246 175.900 -0.158 0.000 1.185 135 Y CA -1.145 56.888 58.100 -0.112 0.000 1.107 135 Y CB 0.401 38.835 38.460 -0.043 0.000 1.344 135 Y HN 0.803 nan 8.280 nan 0.000 0.463 136 T N -1.061 113.414 114.554 -0.132 0.000 2.888 136 T HA 0.875 5.225 4.350 -0.000 0.000 0.283 136 T C -0.507 174.244 174.700 0.085 0.000 1.013 136 T CA -0.431 61.554 62.100 -0.192 0.000 0.938 136 T CB 1.679 70.272 68.868 -0.457 0.000 1.298 136 T HN 0.833 nan 8.240 nan 0.000 0.580 137 T N 0.618 115.217 114.554 0.076 0.000 2.993 137 T HA 0.404 4.754 4.350 -0.000 0.000 0.312 137 T C 1.098 175.822 174.700 0.040 0.000 1.115 137 T CA -0.746 61.404 62.100 0.084 0.000 1.027 137 T CB 1.530 70.464 68.868 0.110 0.000 1.116 137 T HN 0.567 nan 8.240 nan 0.000 0.464 138 L N 1.376 122.613 121.223 0.024 0.000 2.093 138 L HA 0.123 4.462 4.340 -0.000 0.000 0.208 138 L C 2.149 179.013 176.870 -0.011 0.000 1.085 138 L CA 1.125 55.967 54.840 0.004 0.000 0.755 138 L CB -0.238 41.821 42.059 -0.000 0.000 0.904 138 L HN 0.817 nan 8.230 nan 0.000 0.435 139 G N -0.479 108.326 108.800 0.009 0.000 3.581 139 G HA2 0.082 4.041 3.960 -0.000 0.000 0.255 139 G HA3 0.082 4.041 3.960 -0.000 0.000 0.255 139 G C 0.875 175.818 174.900 0.071 0.000 1.121 139 G CA 0.013 45.135 45.100 0.036 0.000 1.739 139 G HN 0.009 nan 8.290 nan 0.000 0.646 140 K N 0.145 120.589 120.400 0.073 0.000 2.988 140 K HA 0.161 4.481 4.320 -0.000 0.000 0.198 140 K C 1.873 178.529 176.600 0.092 0.000 1.634 140 K CA -0.240 56.098 56.287 0.085 0.000 1.307 140 K CB -0.660 31.896 32.500 0.092 0.000 1.949 140 K HN 0.265 nan 8.250 nan 0.000 0.596 141 L N 2.177 123.447 121.223 0.078 0.000 1.990 141 L HA -0.076 4.264 4.340 -0.000 0.000 0.213 141 L C 0.209 177.128 176.870 0.081 0.000 1.072 141 L CA 1.512 56.379 54.840 0.045 0.000 0.755 141 L CB -0.191 41.810 42.059 -0.095 0.000 0.889 141 L HN -0.003 nan 8.230 nan 0.000 0.432 142 S N -0.726 115.024 115.700 0.083 0.000 2.498 142 S HA 0.116 4.585 4.470 -0.000 0.000 0.314 142 S C 0.407 175.143 174.600 0.226 0.000 1.141 142 S CA 0.329 58.604 58.200 0.126 0.000 1.087 142 S CB 1.086 64.259 63.200 -0.045 0.000 1.178 142 S HN 0.507 nan 8.310 nan 0.000 0.533 143 T N 1.129 115.832 114.554 0.248 0.000 3.601 143 T HA 0.037 4.387 4.350 -0.000 0.000 0.242 143 T C 0.570 175.400 174.700 0.217 0.000 0.958 143 T CA 0.244 62.498 62.100 0.257 0.000 1.120 143 T CB -0.527 68.443 68.868 0.170 0.000 1.154 143 T HN 0.515 nan 8.240 nan 0.000 0.375 144 S N 2.611 118.409 115.700 0.163 0.000 3.513 144 S HA 0.448 4.918 4.470 -0.000 0.000 0.209 144 S C 0.795 175.511 174.600 0.192 0.000 1.446 144 S CA 0.034 58.322 58.200 0.147 0.000 1.150 144 S CB 0.110 63.362 63.200 0.087 0.000 1.266 144 S HN 0.735 nan 8.310 nan 0.000 0.502 145 V N -3.332 116.749 119.914 0.279 0.000 3.380 145 V HA 0.724 4.844 4.120 -0.000 0.000 0.277 145 V C 1.049 177.383 176.094 0.400 0.000 1.590 145 V CA 0.214 62.748 62.300 0.390 0.000 1.019 145 V CB -0.166 31.864 31.823 0.346 0.000 0.828 145 V HN 0.878 nan 8.190 nan 0.000 0.427 146 G N -0.916 108.070 108.800 0.311 0.000 2.164 146 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.154 146 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.154 146 G C -0.276 174.792 174.900 0.280 0.000 1.014 146 G CA -0.031 45.211 45.100 0.237 0.000 0.683 146 G HN 0.693 nan 8.290 nan 0.000 0.500 147 W N 2.718 124.079 121.300 0.101 0.000 2.332 147 W HA 0.645 5.304 4.660 -0.000 0.000 0.306 147 W C 0.040 176.597 176.519 0.064 0.000 1.149 147 W CA -0.343 57.051 57.345 0.082 0.000 1.271 147 W CB 0.561 30.076 29.460 0.091 0.000 1.243 147 W HN 0.111 nan 8.180 nan 0.000 0.459 148 K N 3.487 123.578 120.400 -0.514 0.000 2.066 148 K HA 0.548 4.868 4.320 -0.000 0.000 0.261 148 K C 0.853 177.137 176.600 -0.528 0.000 0.992 148 K CA -0.239 55.826 56.287 -0.371 0.000 1.309 148 K CB -0.102 32.261 32.500 -0.228 0.000 2.459 148 K HN 0.302 nan 8.250 nan 0.000 0.942 149 A N 0.651 123.294 122.820 -0.294 0.000 2.596 149 A HA -0.289 4.031 4.320 -0.000 0.000 0.309 149 A C 1.350 178.686 177.584 -0.414 0.000 1.501 149 A CA 1.300 53.145 52.037 -0.319 0.000 0.888 149 A CB -2.067 16.724 19.000 -0.348 0.000 0.983 149 A HN 0.672 nan 8.150 nan 0.000 0.432 150 A N -0.323 122.305 122.820 -0.320 0.000 1.883 150 A HA 0.116 4.436 4.320 -0.000 0.000 0.217 150 A C 2.638 180.149 177.584 -0.122 0.000 1.186 150 A CA 2.220 54.121 52.037 -0.227 0.000 0.624 150 A CB -1.173 17.768 19.000 -0.098 0.000 0.822 150 A HN 2.143 nan 8.150 nan 0.000 0.444 151 A N -0.045 122.717 122.820 -0.095 0.000 1.903 151 A HA -0.028 4.291 4.320 -0.000 0.000 0.219 151 A C 2.566 180.122 177.584 -0.047 0.000 1.191 151 A CA 2.922 54.928 52.037 -0.053 0.000 0.638 151 A CB -1.307 17.663 19.000 -0.050 0.000 0.823 151 A HN 1.283 nan 8.150 nan 0.000 0.451 152 A N -0.708 122.062 122.820 -0.084 0.000 1.873 152 A HA 0.058 4.378 4.320 -0.000 0.000 0.218 152 A C 2.521 180.102 177.584 -0.005 0.000 1.193 152 A CA 2.966 54.966 52.037 -0.061 0.000 0.629 152 A CB -1.070 17.864 19.000 -0.110 0.000 0.826 152 A HN 1.219 nan 8.150 nan 0.000 0.447 153 A N -1.171 121.644 122.820 -0.008 0.000 1.887 153 A HA 0.451 4.771 4.320 -0.000 0.000 0.210 153 A C 2.499 180.183 177.584 0.167 0.000 1.221 153 A CA 1.485 53.633 52.037 0.185 0.000 0.635 153 A CB -1.051 18.276 19.000 0.545 0.000 0.881 153 A HN 1.075 nan 8.150 nan 0.000 0.456 154 A N 0.219 123.111 122.820 0.119 0.000 1.933 154 A HA 0.152 4.472 4.320 -0.000 0.000 0.218 154 A C 2.457 180.075 177.584 0.057 0.000 1.175 154 A CA 2.083 54.181 52.037 0.101 0.000 0.628 154 A CB -1.024 18.017 19.000 0.068 0.000 0.814 154 A HN 1.069 nan 8.150 nan 0.000 0.444 155 A N 0.079 122.918 122.820 0.031 0.000 1.917 155 A HA 0.051 4.371 4.320 -0.000 0.000 0.219 155 A C 2.499 180.101 177.584 0.030 0.000 1.182 155 A CA 2.361 54.410 52.037 0.020 0.000 0.633 155 A CB -1.204 17.800 19.000 0.006 0.000 0.819 155 A HN 1.346 nan 8.150 nan 0.000 0.448 156 A N -0.196 122.651 122.820 0.046 0.000 2.038 156 A HA -0.121 4.199 4.320 -0.000 0.000 0.224 156 A C 2.449 180.052 177.584 0.033 0.000 1.190 156 A CA 2.737 54.802 52.037 0.047 0.000 0.668 156 A CB -1.124 17.921 19.000 0.075 0.000 0.820 156 A HN 1.338 nan 8.150 nan 0.000 0.474 157 A N -0.593 122.248 122.820 0.034 0.000 1.933 157 A HA 0.162 4.482 4.320 -0.000 0.000 0.218 157 A C 2.497 180.088 177.584 0.012 0.000 1.175 157 A CA 2.099 54.149 52.037 0.022 0.000 0.628 157 A CB -0.990 18.025 19.000 0.025 0.000 0.814 157 A HN 1.291 nan 8.150 nan 0.000 0.444 158 A N -0.393 122.435 122.820 0.013 0.000 2.019 158 A HA 0.202 4.521 4.320 -0.000 0.000 0.219 158 A C 2.387 179.973 177.584 0.005 0.000 1.164 158 A CA 1.910 53.951 52.037 0.007 0.000 0.644 158 A CB -0.717 18.287 19.000 0.007 0.000 0.805 158 A HN 0.951 nan 8.150 nan 0.000 0.449 159 A N -0.220 122.604 122.820 0.007 0.000 1.874 159 A HA 0.310 4.630 4.320 -0.000 0.000 0.214 159 A C 2.475 180.057 177.584 -0.003 0.000 1.189 159 A CA 1.555 53.594 52.037 0.002 0.000 0.615 159 A CB -0.994 18.009 19.000 0.004 0.000 0.830 159 A HN 1.009 nan 8.150 nan 0.000 0.443 160 A N 0.075 122.893 122.820 -0.003 0.000 1.978 160 A HA 0.113 4.433 4.320 -0.000 0.000 0.220 160 A C 2.431 180.010 177.584 -0.007 0.000 1.170 160 A CA 2.093 54.125 52.037 -0.009 0.000 0.636 160 A CB -0.902 18.092 19.000 -0.009 0.000 0.810 160 A HN 1.007 nan 8.150 nan 0.000 0.448 161 A N -0.062 122.755 122.820 -0.004 0.000 1.877 161 A HA 0.148 4.468 4.320 -0.000 0.000 0.216 161 A C 2.481 180.064 177.584 -0.002 0.000 1.186 161 A CA 2.040 54.075 52.037 -0.003 0.000 0.620 161 A CB -1.046 17.953 19.000 -0.002 0.000 0.822 161 A HN 1.142 nan 8.150 nan 0.000 0.443 162 A N -0.499 122.321 122.820 -0.001 0.000 2.070 162 A HA 0.231 4.551 4.320 -0.000 0.000 0.220 162 A C 2.339 179.925 177.584 0.003 0.000 1.159 162 A CA 1.820 53.857 52.037 0.000 0.000 0.656 162 A CB -0.716 18.283 19.000 -0.001 0.000 0.800 162 A HN 0.937 nan 8.150 nan 0.000 0.453 163 A N 0.018 122.840 122.820 0.002 0.000 1.854 163 A HA 0.260 4.580 4.320 -0.000 0.000 0.214 163 A C 2.524 180.121 177.584 0.021 0.000 1.192 163 A CA 1.745 53.788 52.037 0.010 0.000 0.611 163 A CB -1.177 17.825 19.000 0.004 0.000 0.832 163 A HN 1.020 nan 8.150 nan 0.000 0.442 164 A N 0.259 123.085 122.820 0.010 0.000 1.869 164 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 164 A C 2.562 180.155 177.584 0.015 0.000 1.203 164 A CA 2.991 55.032 52.037 0.007 0.000 0.638 164 A CB -1.401 17.597 19.000 -0.005 0.000 0.831 164 A HN 1.318 nan 8.150 nan 0.000 0.450 165 A N -0.402 122.424 122.820 0.010 0.000 1.940 165 A HA -0.047 4.273 4.320 -0.000 0.000 0.221 165 A C 2.525 180.119 177.584 0.016 0.000 1.190 165 A CA 2.958 55.001 52.037 0.010 0.000 0.647 165 A CB -1.195 17.808 19.000 0.005 0.000 0.821 165 A HN 1.375 nan 8.150 nan 0.000 0.457 166 A N -0.757 122.076 122.820 0.020 0.000 1.972 166 A HA 0.209 4.529 4.320 -0.000 0.000 0.219 166 A C 2.464 180.072 177.584 0.040 0.000 1.169 166 A CA 2.036 54.086 52.037 0.023 0.000 0.635 166 A CB -0.856 18.156 19.000 0.019 0.000 0.810 166 A HN 1.101 nan 8.150 nan 0.000 0.446 167 A N -0.071 122.787 122.820 0.064 0.000 1.854 167 A HA 0.253 4.573 4.320 -0.000 0.000 0.214 167 A C 2.481 180.099 177.584 0.056 0.000 1.192 167 A CA 1.737 53.831 52.037 0.096 0.000 0.611 167 A CB -1.103 17.962 19.000 0.108 0.000 0.832 167 A HN 1.098 nan 8.150 nan 0.000 0.442 168 A N -0.190 122.650 122.820 0.034 0.000 2.084 168 A HA 0.233 4.553 4.320 -0.000 0.000 0.221 168 A C 1.914 179.509 177.584 0.018 0.000 1.161 168 A CA 1.807 53.855 52.037 0.020 0.000 0.653 168 A CB -0.945 18.062 19.000 0.011 0.000 0.802 168 A HN 0.942 nan 8.150 nan 0.000 0.457 169 A N -1.137 121.694 122.820 0.019 0.000 3.037 169 A HA 0.482 4.801 4.320 -0.000 0.000 0.177 169 A C 2.240 179.833 177.584 0.014 0.000 2.075 169 A CA 1.036 53.081 52.037 0.013 0.000 0.991 169 A CB -1.350 17.655 19.000 0.009 0.000 1.893 169 A HN 1.570 nan 8.150 nan 0.000 0.828 170 A N -1.499 121.325 122.820 0.008 0.000 1.936 170 A HA -0.301 4.019 4.320 -0.000 0.000 0.260 170 A C 2.441 180.033 177.584 0.014 0.000 2.436 170 A CA 4.160 56.201 52.037 0.007 0.000 0.777 170 A CB -1.797 17.204 19.000 0.002 0.000 0.823 170 A HN 2.036 nan 8.150 nan 0.000 0.576 171 A N -0.950 121.884 122.820 0.024 0.000 1.869 171 A HA 0.034 4.354 4.320 -0.000 0.000 0.218 171 A C 2.664 180.259 177.584 0.020 0.000 1.203 171 A CA 3.102 55.158 52.037 0.031 0.000 0.638 171 A CB -1.414 17.610 19.000 0.041 0.000 0.831 171 A HN 1.788 nan 8.150 nan 0.000 0.450 172 A N -0.533 122.296 122.820 0.015 0.000 1.986 172 A HA 0.057 4.377 4.320 -0.000 0.000 0.220 172 A C 2.484 180.073 177.584 0.008 0.000 1.171 172 A CA 2.516 54.559 52.037 0.009 0.000 0.640 172 A CB -1.024 17.980 19.000 0.007 0.000 0.811 172 A HN 1.201 nan 8.150 nan 0.000 0.451 173 A N -0.247 122.578 122.820 0.008 0.000 1.855 173 A HA 0.201 4.521 4.320 -0.000 0.000 0.215 173 A C 2.506 180.094 177.584 0.006 0.000 1.191 173 A CA 2.006 54.046 52.037 0.006 0.000 0.613 173 A CB -1.098 17.904 19.000 0.004 0.000 0.829 173 A HN 1.157 nan 8.150 nan 0.000 0.442 174 A N -0.469 122.357 122.820 0.009 0.000 2.070 174 A HA 0.231 4.551 4.320 -0.000 0.000 0.220 174 A C 2.343 179.933 177.584 0.010 0.000 1.159 174 A CA 1.862 53.904 52.037 0.010 0.000 0.656 174 A CB -0.717 18.291 19.000 0.014 0.000 0.800 174 A HN 0.928 nan 8.150 nan 0.000 0.453 175 A N -0.075 122.751 122.820 0.010 0.000 1.855 175 A HA 0.285 4.605 4.320 -0.000 0.000 0.213 175 A C 2.506 180.093 177.584 0.005 0.000 1.195 175 A CA 1.635 53.677 52.037 0.008 0.000 0.610 175 A CB -1.101 17.903 19.000 0.008 0.000 0.837 175 A HN 1.013 nan 8.150 nan 0.000 0.444 176 A N 0.024 122.847 122.820 0.005 0.000 1.940 176 A HA 0.087 4.407 4.320 -0.000 0.000 0.219 176 A C 2.464 180.049 177.584 0.003 0.000 1.176 176 A CA 2.328 54.367 52.037 0.003 0.000 0.631 176 A CB -0.990 18.012 19.000 0.003 0.000 0.814 176 A HN 1.009 nan 8.150 nan 0.000 0.446 177 A N -0.127 122.695 122.820 0.003 0.000 1.841 177 A HA 0.182 4.502 4.320 -0.000 0.000 0.214 177 A C 2.566 180.152 177.584 0.003 0.000 1.195 177 A CA 2.204 54.243 52.037 0.003 0.000 0.611 177 A CB -1.313 17.689 19.000 0.003 0.000 0.835 177 A HN 1.220 nan 8.150 nan 0.000 0.443 178 A N -0.171 122.651 122.820 0.004 0.000 1.958 178 A HA -0.006 4.314 4.320 -0.000 0.000 0.221 178 A C 2.467 180.053 177.584 0.003 0.000 1.178 178 A CA 2.618 54.658 52.037 0.004 0.000 0.642 178 A CB -1.046 17.957 19.000 0.006 0.000 0.816 178 A HN 1.151 nan 8.150 nan 0.000 0.453 179 A N -0.387 122.434 122.820 0.003 0.000 1.873 179 A HA 0.209 4.529 4.320 -0.000 0.000 0.215 179 A C 2.530 180.115 177.584 0.001 0.000 1.186 179 A CA 2.024 54.062 52.037 0.002 0.000 0.616 179 A CB -1.100 17.901 19.000 0.001 0.000 0.823 179 A HN 1.179 nan 8.150 nan 0.000 0.442 180 A N -0.140 122.681 122.820 0.001 0.000 1.972 180 A HA 0.149 4.469 4.320 -0.000 0.000 0.219 180 A C 2.441 180.025 177.584 0.001 0.000 1.169 180 A CA 2.011 54.049 52.037 0.001 0.000 0.635 180 A CB -0.920 18.081 19.000 0.001 0.000 0.810 180 A HN 1.046 nan 8.150 nan 0.000 0.446 181 A N -0.148 122.673 122.820 0.002 0.000 1.883 181 A HA 0.120 4.440 4.320 -0.000 0.000 0.217 181 A C 2.435 180.020 177.584 0.001 0.000 1.186 181 A CA 2.157 54.194 52.037 0.002 0.000 0.624 181 A CB -0.882 18.119 19.000 0.002 0.000 0.822 181 A HN 1.097 nan 8.150 nan 0.000 0.444 182 A N -0.783 122.038 122.820 0.001 0.000 2.072 182 A HA 0.414 4.733 4.320 -0.000 0.000 0.216 182 A C 2.346 179.930 177.584 0.001 0.000 1.156 182 A CA 1.339 53.377 52.037 0.001 0.000 0.701 182 A CB -0.717 18.284 19.000 0.001 0.000 0.816 182 A HN 0.970 nan 8.150 nan 0.000 0.458 183 A N 0.503 123.323 122.820 0.001 0.000 1.940 183 A HA 0.280 4.600 4.320 -0.000 0.000 0.219 183 A C 1.768 179.352 177.584 0.000 0.000 1.176 183 A CA 1.349 53.386 52.037 0.000 0.000 0.631 183 A CB -1.074 17.927 19.000 0.000 0.000 0.814 183 A HN 1.037 nan 8.150 nan 0.000 0.446 184 A N 0.000 122.820 122.820 0.001 0.000 2.254 184 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 184 A CA 0.000 52.037 52.037 0.000 0.000 0.836 184 A CB 0.000 19.000 19.000 0.001 0.000 0.831 184 A HN 0.000 nan 8.150 nan 0.000 0.486