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 3den_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFTGSIVAIV TPMDEKGNVC RASLKKLIDY HVASGTSAIV SVGTTGESAT DATA SEQUENCE LNHDEHADVV MMTLDLADGR IPVIAGTGAN ATAEAISLTQ RFNDSGIVGC DATA SEQUENCE LTVTPYWNRP SQEGLYQHFK AIAEHTDLPQ ILYNVPSRTG CDLLPETVGR DATA SEQUENCE LAKVKNIIGI XEATGNLTRV NQIKELVSDD FVLLSGDDAS ALDFMQLGGH DATA SEQUENCE GVISVTANVA ARDMAQMCKL AAEGHFAEAR VINQRLMPLH NKLFVEPNPI DATA SEQUENCE PVKWACKELG LVATDTLRLP MTPITDSGRE TVRAALKHAG LL 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 0.000 175.822 176.300 -0.797 0.000 1.140 1 M CA 0.000 54.891 55.300 -0.683 0.000 0.988 1 M CB 0.000 32.409 32.600 -0.319 0.000 1.302 2 F N 1.119 121.030 119.950 -0.064 0.000 2.735 2 F HA 0.303 4.831 4.527 0.001 0.000 0.308 2 F C 0.857 176.623 175.800 -0.057 0.000 1.112 2 F CA -0.223 57.729 58.000 -0.079 0.000 1.235 2 F CB 0.752 39.686 39.000 -0.109 0.000 1.027 2 F HN 0.479 nan 8.300 nan 0.000 0.528 3 T N -2.775 111.815 114.554 0.061 0.000 2.910 3 T HA 0.845 5.196 4.350 0.001 0.000 0.287 3 T C 0.467 175.190 174.700 0.037 0.000 1.050 3 T CA -0.302 61.845 62.100 0.077 0.000 1.011 3 T CB 1.784 70.700 68.868 0.081 0.000 1.195 3 T HN 0.609 nan 8.240 nan 0.000 0.540 4 G N 0.765 109.598 108.800 0.056 0.000 2.542 4 G HA2 -0.091 3.869 3.960 0.001 0.000 0.235 4 G HA3 -0.091 3.869 3.960 0.001 0.000 0.235 4 G C 0.010 174.919 174.900 0.014 0.000 1.286 4 G CA -0.124 44.995 45.100 0.032 0.000 0.904 4 G HN 1.595 nan 8.290 nan 0.000 0.577 5 S N 0.047 115.749 115.700 0.003 0.000 2.416 5 S HA 0.617 5.087 4.470 0.001 0.000 0.287 5 S C 0.246 174.824 174.600 -0.036 0.000 1.139 5 S CA -0.470 57.727 58.200 -0.005 0.000 1.058 5 S CB -0.483 62.725 63.200 0.013 0.000 0.967 5 S HN 0.624 nan 8.310 nan 0.000 0.495 6 I N 4.907 125.445 120.570 -0.054 0.000 2.378 6 I HA 0.385 4.556 4.170 0.001 0.000 0.291 6 I C -0.120 175.931 176.117 -0.110 0.000 0.992 6 I CA -0.858 60.388 61.300 -0.090 0.000 1.154 6 I CB 1.954 39.906 38.000 -0.081 0.000 1.315 6 I HN 0.301 nan 8.210 nan 0.000 0.448 7 V N 6.610 126.417 119.914 -0.178 0.000 2.432 7 V HA 0.536 4.656 4.120 0.001 0.000 0.275 7 V C 0.542 176.537 176.094 -0.166 0.000 1.043 7 V CA -0.366 61.813 62.300 -0.201 0.000 0.925 7 V CB 1.422 32.968 31.823 -0.462 0.000 0.985 7 V HN 0.836 nan 8.190 nan 0.000 0.466 8 A N 7.923 130.681 122.820 -0.104 0.000 2.805 8 A HA 0.394 4.714 4.320 0.001 0.000 0.301 8 A C 0.070 177.616 177.584 -0.064 0.000 1.557 8 A CA -0.152 51.833 52.037 -0.086 0.000 1.254 8 A CB -0.509 18.453 19.000 -0.064 0.000 1.114 8 A HN 0.916 nan 8.150 nan 0.000 0.553 9 I N 3.451 123.970 120.570 -0.085 0.000 2.634 9 I HA 0.200 4.370 4.170 0.001 0.000 0.284 9 I C 0.680 176.785 176.117 -0.020 0.000 1.124 9 I CA -0.346 60.925 61.300 -0.049 0.000 1.417 9 I CB 1.223 39.186 38.000 -0.061 0.000 1.396 9 I HN 0.554 nan 8.210 nan 0.000 0.571 10 V N 3.643 123.561 119.914 0.007 0.000 2.872 10 V HA 0.144 4.265 4.120 0.001 0.000 0.307 10 V C 0.295 176.387 176.094 -0.004 0.000 1.072 10 V CA -0.301 61.999 62.300 0.000 0.000 1.148 10 V CB 0.636 32.461 31.823 0.004 0.000 0.954 10 V HN 0.775 nan 8.190 nan 0.000 0.490 11 T N 6.870 121.418 114.554 -0.011 0.000 2.875 11 T HA 0.339 4.690 4.350 0.001 0.000 0.307 11 T C -2.292 172.406 174.700 -0.003 0.000 1.013 11 T CA -0.631 61.464 62.100 -0.009 0.000 0.970 11 T CB 0.357 69.216 68.868 -0.016 0.000 0.986 11 T HN 0.815 nan 8.240 nan 0.000 0.536 12 P HA 0.217 nan 4.420 nan 0.000 0.268 12 P C -0.685 176.614 177.300 -0.002 0.000 1.204 12 P CA -0.172 62.925 63.100 -0.006 0.000 0.768 12 P CB 0.602 32.297 31.700 -0.010 0.000 0.842 13 M N 1.994 121.592 119.600 -0.003 0.000 2.530 13 M HA 0.260 4.740 4.480 0.001 0.000 0.307 13 M C 0.452 176.752 176.300 -0.001 0.000 1.161 13 M CA -0.808 54.493 55.300 0.001 0.000 0.903 13 M CB 1.853 34.456 32.600 0.004 0.000 1.711 13 M HN 0.307 nan 8.290 nan 0.000 0.451 14 D N 0.796 121.197 120.400 0.001 0.000 2.356 14 D HA 0.036 4.677 4.640 0.001 0.000 0.258 14 D C 0.567 176.869 176.300 0.003 0.000 1.279 14 D CA -0.123 53.877 54.000 -0.000 0.000 1.016 14 D CB 0.504 41.304 40.800 0.001 0.000 1.107 14 D HN 0.499 nan 8.370 nan 0.000 0.544 15 E N -0.801 119.400 120.200 0.003 0.000 2.268 15 E HA -0.125 4.225 4.350 0.001 0.000 0.195 15 E C 1.334 177.937 176.600 0.006 0.000 0.995 15 E CA 0.792 57.195 56.400 0.005 0.000 0.836 15 E CB -0.060 29.642 29.700 0.004 0.000 0.763 15 E HN 0.487 nan 8.360 nan 0.000 0.491 16 K N -0.631 119.772 120.400 0.006 0.000 2.444 16 K HA 0.080 4.401 4.320 0.001 0.000 0.193 16 K C 0.967 177.572 176.600 0.008 0.000 1.024 16 K CA 0.498 56.789 56.287 0.007 0.000 1.077 16 K CB 0.580 33.084 32.500 0.007 0.000 0.833 16 K HN 0.158 nan 8.250 nan 0.000 0.517 17 G N 1.806 110.611 108.800 0.008 0.000 2.141 17 G HA2 -0.200 3.760 3.960 0.001 0.000 0.242 17 G HA3 -0.200 3.760 3.960 0.001 0.000 0.242 17 G C -0.397 174.510 174.900 0.012 0.000 0.982 17 G CA -0.341 44.765 45.100 0.009 0.000 0.662 17 G HN 0.241 nan 8.290 nan 0.000 0.527 18 N N -0.052 118.655 118.700 0.012 0.000 2.473 18 N HA 0.437 5.177 4.740 0.001 0.000 0.291 18 N C 0.448 175.966 175.510 0.014 0.000 1.083 18 N CA -0.280 52.779 53.050 0.015 0.000 0.951 18 N CB 2.140 40.636 38.487 0.015 0.000 1.164 18 N HN 0.252 nan 8.380 nan 0.000 0.480 19 V N 1.501 121.426 119.914 0.018 0.000 2.644 19 V HA -0.118 4.002 4.120 0.001 0.000 0.305 19 V C 0.149 176.250 176.094 0.013 0.000 1.053 19 V CA -0.041 62.269 62.300 0.016 0.000 1.186 19 V CB 0.062 31.898 31.823 0.023 0.000 0.895 19 V HN 0.811 nan 8.190 nan 0.000 0.490 20 C N 8.040 127.344 119.300 0.008 0.000 2.203 20 C HA 0.422 4.883 4.460 0.001 0.000 0.325 20 C C 1.648 176.642 174.990 0.006 0.000 1.156 20 C CA -0.558 58.462 59.018 0.004 0.000 1.597 20 C CB -0.408 27.330 27.740 -0.003 0.000 2.148 20 C HN 1.126 nan 8.230 nan 0.000 0.472 21 R N 3.673 124.178 120.500 0.009 0.000 2.105 21 R HA -0.125 4.215 4.340 0.001 0.000 0.239 21 R C 2.068 178.372 176.300 0.007 0.000 1.135 21 R CA 2.031 58.138 56.100 0.011 0.000 0.967 21 R CB -0.084 30.224 30.300 0.013 0.000 0.861 21 R HN 0.873 nan 8.270 nan 0.000 0.442 22 A N -0.228 122.593 122.820 0.002 0.000 1.930 22 A HA -0.098 4.223 4.320 0.001 0.000 0.217 22 A C 2.132 179.712 177.584 -0.007 0.000 1.175 22 A CA 1.754 53.790 52.037 -0.003 0.000 0.627 22 A CB -0.313 18.683 19.000 -0.007 0.000 0.815 22 A HN 0.386 nan 8.150 nan 0.000 0.443 23 S N -0.683 115.011 115.700 -0.010 0.000 2.428 23 S HA -0.056 4.414 4.470 0.001 0.000 0.230 23 S C 1.760 176.358 174.600 -0.004 0.000 1.014 23 S CA 1.135 59.324 58.200 -0.018 0.000 0.957 23 S CB -0.239 62.947 63.200 -0.024 0.000 0.784 23 S HN 0.457 nan 8.310 nan 0.000 0.499 24 L N 2.213 123.441 121.223 0.008 0.000 2.072 24 L HA 0.122 4.462 4.340 0.001 0.000 0.205 24 L C 2.111 179.001 176.870 0.034 0.000 1.079 24 L CA 1.741 56.595 54.840 0.023 0.000 0.752 24 L CB -0.609 41.463 42.059 0.021 0.000 0.906 24 L HN 0.107 nan 8.230 nan 0.000 0.436 25 K N -0.352 120.062 120.400 0.023 0.000 2.009 25 K HA -0.242 4.079 4.320 0.001 0.000 0.210 25 K C 2.184 178.801 176.600 0.029 0.000 1.049 25 K CA 1.755 58.057 56.287 0.024 0.000 0.929 25 K CB -0.091 32.417 32.500 0.014 0.000 0.714 25 K HN 0.256 nan 8.250 nan 0.000 0.440 26 K N 0.484 120.892 120.400 0.014 0.000 2.034 26 K HA -0.196 4.125 4.320 0.001 0.000 0.214 26 K C 2.182 178.804 176.600 0.036 0.000 1.051 26 K CA 2.084 58.374 56.287 0.005 0.000 0.931 26 K CB -0.284 32.197 32.500 -0.031 0.000 0.715 26 K HN 0.195 nan 8.250 nan 0.000 0.446 27 L N 0.581 121.833 121.223 0.049 0.000 2.046 27 L HA -0.188 4.153 4.340 0.001 0.000 0.208 27 L C 2.374 179.377 176.870 0.222 0.000 1.077 27 L CA 1.077 55.992 54.840 0.125 0.000 0.747 27 L CB -0.410 41.731 42.059 0.137 0.000 0.896 27 L HN 0.209 nan 8.230 nan 0.000 0.432 28 I N -0.371 120.293 120.570 0.157 0.000 2.252 28 I HA -0.263 3.908 4.170 0.001 0.000 0.245 28 I C 2.112 178.291 176.117 0.102 0.000 1.102 28 I CA 1.090 62.477 61.300 0.146 0.000 1.385 28 I CB -0.413 37.635 38.000 0.081 0.000 1.064 28 I HN 0.241 nan 8.210 nan 0.000 0.414 29 D N 0.270 120.713 120.400 0.072 0.000 2.117 29 D HA -0.239 4.402 4.640 0.001 0.000 0.197 29 D C 1.925 178.248 176.300 0.038 0.000 0.987 29 D CA 1.358 55.385 54.000 0.045 0.000 0.829 29 D CB -0.404 40.418 40.800 0.037 0.000 0.961 29 D HN 0.350 nan 8.370 nan 0.000 0.460 30 Y N 1.672 121.912 120.300 -0.100 0.000 2.128 30 Y HA -0.280 4.271 4.550 0.001 0.000 0.284 30 Y C 2.384 178.136 175.900 -0.246 0.000 1.154 30 Y CA 1.848 59.833 58.100 -0.192 0.000 1.149 30 Y CB -0.464 37.835 38.460 -0.270 0.000 0.976 30 Y HN 0.153 nan 8.280 nan 0.000 0.505 31 H N -1.198 117.786 119.070 -0.142 0.000 2.389 31 H HA -0.105 4.452 4.556 0.001 0.000 0.299 31 H C 2.532 177.759 175.328 -0.168 0.000 1.081 31 H CA 1.671 57.583 56.048 -0.227 0.000 1.345 31 H CB -0.578 29.124 29.762 -0.100 0.000 1.393 31 H HN 0.342 nan 8.280 nan 0.000 0.520 32 V N 1.319 121.226 119.914 -0.012 0.000 2.287 32 V HA -0.260 3.861 4.120 0.001 0.000 0.248 32 V C 2.842 178.897 176.094 -0.065 0.000 1.053 32 V CA 1.706 63.989 62.300 -0.029 0.000 1.027 32 V CB -1.012 30.805 31.823 -0.011 0.000 0.646 32 V HN 0.460 nan 8.190 nan 0.000 0.447 33 A N -0.639 122.126 122.820 -0.090 0.000 1.969 33 A HA -0.151 4.169 4.320 0.001 0.000 0.218 33 A C 2.305 179.809 177.584 -0.134 0.000 1.169 33 A CA 2.019 54.000 52.037 -0.094 0.000 0.635 33 A CB -0.437 18.519 19.000 -0.072 0.000 0.810 33 A HN 0.520 nan 8.150 nan 0.000 0.445 34 S N -1.545 114.013 115.700 -0.236 0.000 2.575 34 S HA 0.361 4.831 4.470 0.001 0.000 0.215 34 S C 1.330 175.842 174.600 -0.147 0.000 0.966 34 S CA 0.653 58.699 58.200 -0.257 0.000 0.911 34 S CB 0.095 62.976 63.200 -0.530 0.000 0.780 34 S HN 1.581 nan 8.310 nan 0.000 0.514 35 G N 2.276 111.015 108.800 -0.102 0.000 2.160 35 G HA2 -0.271 3.690 3.960 0.001 0.000 0.251 35 G HA3 -0.271 3.690 3.960 0.001 0.000 0.251 35 G C 0.119 174.993 174.900 -0.043 0.000 1.008 35 G CA 0.294 45.358 45.100 -0.060 0.000 0.724 35 G HN 0.459 nan 8.290 nan 0.000 0.514 36 T N 0.942 115.477 114.554 -0.031 0.000 2.908 36 T HA 0.318 4.669 4.350 0.001 0.000 0.301 36 T C 1.723 176.395 174.700 -0.046 0.000 1.019 36 T CA 0.655 62.748 62.100 -0.012 0.000 1.152 36 T CB 1.270 70.168 68.868 0.050 0.000 0.966 36 T HN 0.271 nan 8.240 nan 0.000 0.540 37 S N 1.674 117.339 115.700 -0.059 0.000 2.387 37 S HA 0.295 4.766 4.470 0.001 0.000 0.226 37 S C 0.948 175.478 174.600 -0.117 0.000 1.026 37 S CA 0.631 58.782 58.200 -0.081 0.000 0.972 37 S CB 0.019 63.175 63.200 -0.074 0.000 0.814 37 S HN 0.976 nan 8.310 nan 0.000 0.477 38 A N -0.126 122.619 122.820 -0.126 0.000 2.564 38 A HA 0.727 5.048 4.320 0.001 0.000 0.291 38 A C -1.865 175.624 177.584 -0.159 0.000 1.102 38 A CA -0.739 51.209 52.037 -0.149 0.000 0.660 38 A CB 0.669 19.555 19.000 -0.190 0.000 1.283 38 A HN 0.171 nan 8.150 nan 0.000 0.430 39 I N 0.907 121.386 120.570 -0.151 0.000 2.418 39 I HA 0.387 4.557 4.170 0.001 0.000 0.287 39 I C -0.764 175.276 176.117 -0.129 0.000 1.008 39 I CA -0.923 60.279 61.300 -0.164 0.000 1.104 39 I CB 1.973 39.890 38.000 -0.139 0.000 1.264 39 I HN 0.331 nan 8.210 nan 0.000 0.438 40 V N 5.328 125.165 119.914 -0.130 0.000 2.408 40 V HA 0.146 4.266 4.120 0.001 0.000 0.267 40 V C 0.440 176.470 176.094 -0.106 0.000 1.047 40 V CA -0.017 62.217 62.300 -0.109 0.000 0.937 40 V CB 1.224 32.978 31.823 -0.115 0.000 0.999 40 V HN 0.760 nan 8.190 nan 0.000 0.472 41 S N 4.207 119.843 115.700 -0.106 0.000 2.457 41 S HA 0.439 4.910 4.470 0.001 0.000 0.289 41 S C 0.187 174.708 174.600 -0.131 0.000 1.163 41 S CA -0.430 57.707 58.200 -0.106 0.000 1.078 41 S CB 0.821 63.960 63.200 -0.101 0.000 0.987 41 S HN 1.051 nan 8.310 nan 0.000 0.482 42 V N 3.953 123.781 119.914 -0.143 0.000 5.961 42 V HA -0.199 3.922 4.120 0.001 0.000 0.311 42 V C 1.087 177.082 176.094 -0.164 0.000 0.552 42 V CA 1.033 63.193 62.300 -0.233 0.000 0.641 42 V CB -2.619 28.875 31.823 -0.549 0.000 0.286 42 V HN 0.973 nan 8.190 nan 0.000 0.939 43 G N 0.315 109.068 108.800 -0.079 0.000 2.531 43 G HA2 0.424 4.384 3.960 0.001 0.000 0.253 43 G HA3 0.424 4.384 3.960 0.001 0.000 0.253 43 G C 0.988 175.903 174.900 0.025 0.000 1.439 43 G CA 0.458 45.550 45.100 -0.012 0.000 1.056 43 G HN 0.398 nan 8.290 nan 0.000 0.555 44 T N 0.138 114.745 114.554 0.090 0.000 2.720 44 T HA -0.132 4.218 4.350 0.001 0.000 0.268 44 T C 2.559 177.290 174.700 0.052 0.000 1.037 44 T CA 2.096 64.258 62.100 0.103 0.000 1.144 44 T CB -0.427 68.557 68.868 0.193 0.000 0.864 44 T HN 0.403 nan 8.240 nan 0.000 0.444 45 T N 0.783 115.360 114.554 0.038 0.000 2.995 45 T HA 0.074 4.424 4.350 0.001 0.000 0.269 45 T C 1.980 176.678 174.700 -0.003 0.000 1.091 45 T CA 0.932 63.046 62.100 0.022 0.000 1.128 45 T CB -0.333 68.548 68.868 0.021 0.000 0.891 45 T HN 0.486 nan 8.240 nan 0.000 0.492 46 G N 0.701 109.489 108.800 -0.019 0.000 3.124 46 G HA2 0.130 4.090 3.960 0.001 0.000 0.212 46 G HA3 0.130 4.090 3.960 0.001 0.000 0.212 46 G C 0.126 175.001 174.900 -0.042 0.000 1.181 46 G CA -0.239 44.838 45.100 -0.039 0.000 0.803 46 G HN 0.555 nan 8.290 nan 0.000 0.529 47 E N -0.254 119.933 120.200 -0.021 0.000 2.389 47 E HA -0.262 4.088 4.350 0.001 0.000 0.243 47 E C 1.823 178.410 176.600 -0.020 0.000 1.154 47 E CA 0.214 56.605 56.400 -0.015 0.000 0.723 47 E CB -1.455 28.239 29.700 -0.010 0.000 1.261 47 E HN 0.630 nan 8.360 nan 0.000 0.390 48 S N -0.976 114.708 115.700 -0.027 0.000 2.402 48 S HA -0.254 4.216 4.470 0.001 0.000 0.233 48 S C 2.116 176.752 174.600 0.059 0.000 1.030 48 S CA 1.030 59.226 58.200 -0.006 0.000 1.003 48 S CB -0.116 63.108 63.200 0.039 0.000 0.813 48 S HN 0.545 nan 8.310 nan 0.000 0.477 49 A N 1.797 124.624 122.820 0.011 0.000 2.019 49 A HA -0.014 4.307 4.320 0.001 0.000 0.219 49 A C 2.328 179.917 177.584 0.008 0.000 1.164 49 A CA 1.839 53.866 52.037 -0.015 0.000 0.644 49 A CB -1.007 17.944 19.000 -0.081 0.000 0.805 49 A HN 0.814 nan 8.150 nan 0.000 0.449 50 T N -4.143 110.420 114.554 0.014 0.000 3.084 50 T HA 0.529 4.880 4.350 0.001 0.000 0.270 50 T C -0.112 174.608 174.700 0.034 0.000 1.008 50 T CA -0.414 61.694 62.100 0.014 0.000 0.900 50 T CB -0.040 68.828 68.868 -0.001 0.000 1.084 50 T HN -0.033 nan 8.240 nan 0.000 0.538 51 L N 4.035 125.296 121.223 0.062 0.000 2.309 51 L HA 0.565 4.905 4.340 0.001 0.000 0.282 51 L C 0.123 177.077 176.870 0.139 0.000 1.036 51 L CA -1.032 53.863 54.840 0.092 0.000 0.806 51 L CB 1.319 43.435 42.059 0.096 0.000 1.220 51 L HN 0.423 nan 8.230 nan 0.000 0.429 52 N N 0.584 119.353 118.700 0.115 0.000 2.408 52 N HA 0.077 4.817 4.740 0.001 0.000 0.260 52 N C 0.895 176.540 175.510 0.224 0.000 1.242 52 N CA 0.001 53.111 53.050 0.099 0.000 0.959 52 N CB 0.130 38.637 38.487 0.034 0.000 1.201 52 N HN 0.563 nan 8.380 nan 0.000 0.511 53 H N -1.650 117.482 119.070 0.103 0.000 2.387 53 H HA -0.118 4.439 4.556 0.001 0.000 0.299 53 H C 0.457 175.823 175.328 0.063 0.000 1.099 53 H CA 1.192 57.277 56.048 0.062 0.000 1.315 53 H CB 0.165 29.913 29.762 -0.023 0.000 1.380 53 H HN 0.607 nan 8.280 nan 0.000 0.513 54 D N 0.432 120.936 120.400 0.173 0.000 2.097 54 D HA -0.120 4.520 4.640 0.001 0.000 0.195 54 D C 2.001 178.385 176.300 0.139 0.000 0.989 54 D CA 1.095 55.162 54.000 0.113 0.000 0.827 54 D CB -0.080 40.762 40.800 0.071 0.000 0.966 54 D HN 0.491 nan 8.370 nan 0.000 0.456 55 E N -0.715 119.575 120.200 0.150 0.000 2.077 55 E HA -0.208 4.142 4.350 0.001 0.000 0.193 55 E C 1.957 178.684 176.600 0.212 0.000 0.989 55 E CA 0.857 57.344 56.400 0.146 0.000 0.800 55 E CB -0.234 29.534 29.700 0.113 0.000 0.746 55 E HN 0.533 nan 8.360 nan 0.000 0.452 56 H N 0.431 119.591 119.070 0.151 0.000 2.289 56 H HA -0.169 4.388 4.556 0.001 0.000 0.296 56 H C 2.125 177.604 175.328 0.252 0.000 1.091 56 H CA 1.559 57.723 56.048 0.194 0.000 1.274 56 H CB 0.032 29.942 29.762 0.246 0.000 1.364 56 H HN 0.193 nan 8.280 nan 0.000 0.490 57 A N 0.165 123.249 122.820 0.441 0.000 1.933 57 A HA -0.217 4.103 4.320 0.001 0.000 0.218 57 A C 2.117 179.875 177.584 0.289 0.000 1.175 57 A CA 1.915 54.179 52.037 0.378 0.000 0.628 57 A CB -0.646 18.378 19.000 0.040 0.000 0.814 57 A HN 0.657 nan 8.150 nan 0.000 0.444 58 D N -0.499 120.020 120.400 0.197 0.000 2.097 58 D HA -0.127 4.514 4.640 0.001 0.000 0.195 58 D C 1.841 178.218 176.300 0.128 0.000 0.989 58 D CA 1.620 55.701 54.000 0.135 0.000 0.827 58 D CB -0.098 40.763 40.800 0.101 0.000 0.966 58 D HN 0.144 nan 8.370 nan 0.000 0.456 59 V N -0.176 119.817 119.914 0.131 0.000 2.343 59 V HA -0.210 3.910 4.120 0.001 0.000 0.247 59 V C 2.603 178.746 176.094 0.083 0.000 1.051 59 V CA 1.257 63.607 62.300 0.084 0.000 1.036 59 V CB -0.424 31.428 31.823 0.048 0.000 0.654 59 V HN 0.148 nan 8.190 nan 0.000 0.451 60 V N -0.540 119.455 119.914 0.136 0.000 2.295 60 V HA -0.292 3.829 4.120 0.001 0.000 0.246 60 V C 2.512 178.663 176.094 0.096 0.000 1.049 60 V CA 1.954 64.305 62.300 0.085 0.000 1.024 60 V CB -0.601 31.258 31.823 0.059 0.000 0.648 60 V HN 0.409 nan 8.190 nan 0.000 0.447 61 M N -1.155 118.535 119.600 0.150 0.000 2.132 61 M HA -0.147 4.334 4.480 0.001 0.000 0.263 61 M C 2.155 178.497 176.300 0.071 0.000 1.065 61 M CA 1.797 57.165 55.300 0.114 0.000 1.122 61 M CB -1.184 31.486 32.600 0.117 0.000 1.365 61 M HN 0.383 nan 8.290 nan 0.000 0.411 62 M N -0.233 119.407 119.600 0.066 0.000 2.117 62 M HA -0.194 4.287 4.480 0.001 0.000 0.262 62 M C 1.875 178.196 176.300 0.035 0.000 1.065 62 M CA 1.706 57.033 55.300 0.046 0.000 1.114 62 M CB -0.213 32.414 32.600 0.045 0.000 1.361 62 M HN 0.224 nan 8.290 nan 0.000 0.408 63 T N 1.477 116.050 114.554 0.031 0.000 2.684 63 T HA -0.163 4.187 4.350 0.001 0.000 0.267 63 T C 1.658 176.365 174.700 0.012 0.000 1.036 63 T CA 1.414 63.523 62.100 0.016 0.000 1.148 63 T CB -0.366 68.502 68.868 0.000 0.000 0.863 63 T HN 0.246 nan 8.240 nan 0.000 0.436 64 L N 1.605 122.836 121.223 0.014 0.000 2.012 64 L HA -0.082 4.258 4.340 0.001 0.000 0.210 64 L C 2.232 179.112 176.870 0.016 0.000 1.073 64 L CA 1.756 56.603 54.840 0.012 0.000 0.748 64 L CB -1.144 40.931 42.059 0.026 0.000 0.891 64 L HN 0.217 nan 8.230 nan 0.000 0.431 65 D N -0.926 119.489 120.400 0.024 0.000 2.092 65 D HA -0.214 4.427 4.640 0.001 0.000 0.193 65 D C 2.311 178.621 176.300 0.017 0.000 0.994 65 D CA 1.556 55.569 54.000 0.022 0.000 0.828 65 D CB -0.113 40.704 40.800 0.027 0.000 0.963 65 D HN 0.327 nan 8.370 nan 0.000 0.450 66 L N 0.095 121.329 121.223 0.018 0.000 2.046 66 L HA -0.117 4.224 4.340 0.001 0.000 0.208 66 L C 2.671 179.549 176.870 0.014 0.000 1.077 66 L CA 1.211 56.062 54.840 0.017 0.000 0.747 66 L CB -0.590 41.482 42.059 0.021 0.000 0.896 66 L HN 0.056 nan 8.230 nan 0.000 0.432 67 A N -0.643 122.184 122.820 0.011 0.000 1.940 67 A HA -0.298 4.022 4.320 0.001 0.000 0.219 67 A C 1.234 178.818 177.584 0.001 0.000 1.176 67 A CA 1.573 53.613 52.037 0.005 0.000 0.631 67 A CB -0.552 18.445 19.000 -0.006 0.000 0.814 67 A HN 0.586 nan 8.150 nan 0.000 0.446 68 D N -3.245 117.156 120.400 0.003 0.000 2.708 68 D HA -0.121 4.520 4.640 0.001 0.000 0.236 68 D C 0.950 177.248 176.300 -0.004 0.000 1.146 68 D CA 1.937 55.938 54.000 0.002 0.000 0.662 68 D CB -1.546 39.256 40.800 0.003 0.000 1.059 68 D HN 1.496 nan 8.370 nan 0.000 0.428 69 G N -0.445 108.350 108.800 -0.008 0.000 2.212 69 G HA2 -0.448 3.513 3.960 0.001 0.000 0.266 69 G HA3 -0.448 3.513 3.960 0.001 0.000 0.266 69 G C 1.213 176.100 174.900 -0.021 0.000 0.978 69 G CA 0.694 45.785 45.100 -0.015 0.000 0.632 69 G HN 0.575 nan 8.290 nan 0.000 0.537 70 R N -0.503 119.986 120.500 -0.018 0.000 2.236 70 R HA 0.497 4.837 4.340 0.001 0.000 0.208 70 R C 1.017 177.298 176.300 -0.031 0.000 1.036 70 R CA 1.125 57.212 56.100 -0.021 0.000 1.001 70 R CB 0.503 30.795 30.300 -0.013 0.000 0.896 70 R HN 0.555 nan 8.270 nan 0.000 0.464 71 I N 0.854 121.402 120.570 -0.037 0.000 2.680 71 I HA 0.301 4.471 4.170 0.001 0.000 0.291 71 I C -2.759 173.314 176.117 -0.072 0.000 1.244 71 I CA -2.835 58.432 61.300 -0.054 0.000 1.042 71 I CB 2.477 40.455 38.000 -0.037 0.000 1.277 71 I HN -0.174 nan 8.210 nan 0.000 0.423 72 P HA 0.234 nan 4.420 nan 0.000 0.271 72 P C -1.296 175.931 177.300 -0.122 0.000 1.218 72 P CA -0.203 62.818 63.100 -0.132 0.000 0.780 72 P CB 0.840 32.410 31.700 -0.217 0.000 0.901 73 V N 3.921 123.774 119.914 -0.101 0.000 2.487 73 V HA 0.405 4.525 4.120 0.001 0.000 0.298 73 V C 0.166 176.211 176.094 -0.082 0.000 1.028 73 V CA -0.488 61.759 62.300 -0.089 0.000 0.860 73 V CB 1.570 33.352 31.823 -0.068 0.000 0.991 73 V HN 0.378 nan 8.190 nan 0.000 0.427 74 I N 3.728 124.251 120.570 -0.078 0.000 2.378 74 I HA 0.661 4.831 4.170 0.001 0.000 0.291 74 I C 0.544 176.598 176.117 -0.105 0.000 0.992 74 I CA -0.492 60.782 61.300 -0.043 0.000 1.154 74 I CB 1.807 39.817 38.000 0.017 0.000 1.315 74 I HN 0.695 nan 8.210 nan 0.000 0.448 75 A N 4.861 127.579 122.820 -0.171 0.000 2.362 75 A HA 0.601 4.922 4.320 0.001 0.000 0.276 75 A C 0.592 178.111 177.584 -0.108 0.000 1.153 75 A CA -0.384 51.486 52.037 -0.278 0.000 0.813 75 A CB 0.270 18.792 19.000 -0.797 0.000 1.081 75 A HN 0.865 nan 8.150 nan 0.000 0.507 76 G N 1.368 110.155 108.800 -0.021 0.000 2.313 76 G HA2 0.392 4.352 3.960 0.001 0.000 0.250 76 G HA3 0.392 4.352 3.960 0.001 0.000 0.250 76 G C 0.685 175.748 174.900 0.272 0.000 1.281 76 G CA 0.610 45.780 45.100 0.117 0.000 0.917 76 G HN 1.300 nan 8.290 nan 0.000 0.501 77 T N -0.307 114.394 114.554 0.245 0.000 3.262 77 T HA 0.355 4.706 4.350 0.001 0.000 0.300 77 T C 0.995 175.842 174.700 0.245 0.000 0.959 77 T CA 0.243 62.485 62.100 0.236 0.000 0.936 77 T CB 0.368 69.352 68.868 0.194 0.000 1.169 77 T HN 0.746 nan 8.240 nan 0.000 0.532 78 G N 0.864 109.854 108.800 0.316 0.000 2.491 78 G HA2 0.596 4.556 3.960 0.001 0.000 0.242 78 G HA3 0.596 4.556 3.960 0.001 0.000 0.242 78 G C -0.269 174.850 174.900 0.365 0.000 1.266 78 G CA -0.010 45.304 45.100 0.357 0.000 0.844 78 G HN 0.895 nan 8.290 nan 0.000 0.571 79 A N 1.308 124.322 122.820 0.325 0.000 2.606 79 A HA 0.529 4.850 4.320 0.001 0.000 0.293 79 A C 0.655 178.262 177.584 0.038 0.000 1.082 79 A CA -0.564 51.635 52.037 0.270 0.000 0.685 79 A CB 0.809 19.957 19.000 0.248 0.000 1.284 79 A HN 0.669 nan 8.150 nan 0.000 0.408 80 N N -0.445 118.120 118.700 -0.225 0.000 2.331 80 N HA 0.073 4.813 4.740 0.001 0.000 0.180 80 N C 0.644 176.025 175.510 -0.215 0.000 1.019 80 N CA 0.949 53.719 53.050 -0.467 0.000 0.881 80 N CB 0.003 38.183 38.487 -0.512 0.000 0.972 80 N HN 0.806 nan 8.380 nan 0.000 0.435 81 A N -0.392 122.404 122.820 -0.040 0.000 2.304 81 A HA 0.323 4.644 4.320 0.001 0.000 0.323 81 A C 0.931 178.569 177.584 0.090 0.000 1.195 81 A CA -0.584 51.454 52.037 0.001 0.000 0.826 81 A CB 0.951 19.956 19.000 0.008 0.000 1.184 81 A HN 0.141 nan 8.150 nan 0.000 0.496 82 T N 2.107 116.723 114.554 0.104 0.000 2.759 82 T HA -0.163 4.187 4.350 0.001 0.000 0.269 82 T C 2.164 176.847 174.700 -0.029 0.000 1.042 82 T CA 2.134 64.255 62.100 0.035 0.000 1.140 82 T CB -0.205 68.675 68.868 0.020 0.000 0.864 82 T HN 0.882 nan 8.240 nan 0.000 0.455 83 A N 1.708 124.521 122.820 -0.011 0.000 1.898 83 A HA -0.104 4.217 4.320 0.001 0.000 0.216 83 A C 2.353 179.934 177.584 -0.004 0.000 1.181 83 A CA 1.145 53.167 52.037 -0.024 0.000 0.620 83 A CB -0.302 18.686 19.000 -0.021 0.000 0.819 83 A HN 0.321 nan 8.150 nan 0.000 0.442 84 E N 0.098 120.319 120.200 0.035 0.000 2.106 84 E HA -0.076 4.275 4.350 0.001 0.000 0.192 84 E C 2.335 178.973 176.600 0.063 0.000 0.984 84 E CA 1.149 57.601 56.400 0.086 0.000 0.806 84 E CB -0.701 29.088 29.700 0.149 0.000 0.750 84 E HN 0.560 nan 8.360 nan 0.000 0.458 85 A N 1.360 124.212 122.820 0.053 0.000 1.883 85 A HA -0.169 4.151 4.320 0.001 0.000 0.217 85 A C 2.361 179.937 177.584 -0.013 0.000 1.186 85 A CA 1.277 53.331 52.037 0.029 0.000 0.624 85 A CB -0.716 18.275 19.000 -0.016 0.000 0.822 85 A HN 0.169 nan 8.150 nan 0.000 0.444 86 I N -0.487 120.062 120.570 -0.036 0.000 2.179 86 I HA -0.229 3.942 4.170 0.001 0.000 0.242 86 I C 2.925 179.020 176.117 -0.036 0.000 1.088 86 I CA 1.629 62.912 61.300 -0.028 0.000 1.357 86 I CB -0.174 37.797 38.000 -0.049 0.000 1.051 86 I HN 0.467 nan 8.210 nan 0.000 0.409 87 S N 0.904 116.576 115.700 -0.046 0.000 2.368 87 S HA -0.180 4.290 4.470 0.001 0.000 0.224 87 S C 2.088 176.619 174.600 -0.115 0.000 1.029 87 S CA 1.126 59.289 58.200 -0.061 0.000 0.988 87 S CB -0.399 62.782 63.200 -0.031 0.000 0.838 87 S HN 0.324 nan 8.310 nan 0.000 0.462 88 L N 2.066 123.196 121.223 -0.155 0.000 2.046 88 L HA -0.017 4.323 4.340 0.001 0.000 0.208 88 L C 2.394 179.158 176.870 -0.176 0.000 1.077 88 L CA 2.452 57.112 54.840 -0.298 0.000 0.747 88 L CB -1.596 40.215 42.059 -0.414 0.000 0.896 88 L HN 0.342 nan 8.230 nan 0.000 0.432 89 T N -0.621 113.923 114.554 -0.017 0.000 2.759 89 T HA -0.186 4.164 4.350 0.001 0.000 0.269 89 T C 1.792 176.510 174.700 0.029 0.000 1.042 89 T CA 1.414 63.573 62.100 0.099 0.000 1.140 89 T CB -0.204 68.716 68.868 0.086 0.000 0.864 89 T HN 0.383 nan 8.240 nan 0.000 0.455 90 Q N 1.080 120.850 119.800 -0.050 0.000 2.181 90 Q HA -0.001 4.339 4.340 0.001 0.000 0.205 90 Q C 2.333 178.252 176.000 -0.135 0.000 0.980 90 Q CA 1.178 56.944 55.803 -0.062 0.000 0.862 90 Q CB -0.444 28.257 28.738 -0.061 0.000 0.905 90 Q HN 0.507 nan 8.270 nan 0.000 0.429 91 R N -0.629 119.688 120.500 -0.304 0.000 2.200 91 R HA -0.100 4.240 4.340 0.001 0.000 0.234 91 R C 1.219 177.228 176.300 -0.485 0.000 1.127 91 R CA 1.024 56.828 56.100 -0.493 0.000 0.989 91 R CB -0.061 29.719 30.300 -0.866 0.000 0.869 91 R HN 0.204 nan 8.270 nan 0.000 0.459 92 F N -0.139 119.799 119.950 -0.020 0.000 2.704 92 F HA 0.176 4.704 4.527 0.001 0.000 0.304 92 F C 0.340 176.145 175.800 0.009 0.000 1.094 92 F CA -0.882 57.118 58.000 -0.000 0.000 1.275 92 F CB -0.192 38.811 39.000 0.005 0.000 1.073 92 F HN -0.238 nan 8.300 nan 0.000 0.586 93 N N 2.258 121.035 118.700 0.130 0.000 2.294 93 N HA -0.101 4.640 4.740 0.001 0.000 0.263 93 N C 0.303 175.856 175.510 0.072 0.000 1.281 93 N CA 1.054 54.154 53.050 0.083 0.000 0.846 93 N CB -0.091 38.422 38.487 0.043 0.000 1.061 93 N HN 0.236 nan 8.380 nan 0.000 0.478 94 D N -1.062 119.379 120.400 0.069 0.000 3.076 94 D HA -0.182 4.459 4.640 0.001 0.000 0.218 94 D C 0.800 177.138 176.300 0.063 0.000 1.156 94 D CA 1.334 55.366 54.000 0.054 0.000 0.921 94 D CB -1.428 39.394 40.800 0.037 0.000 1.113 94 D HN 0.620 nan 8.370 nan 0.000 0.418 95 S N -1.011 114.746 115.700 0.095 0.000 2.446 95 S HA 0.282 4.752 4.470 0.001 0.000 0.225 95 S C 1.910 176.558 174.600 0.080 0.000 1.016 95 S CA 1.501 59.768 58.200 0.112 0.000 0.943 95 S CB 0.858 64.184 63.200 0.209 0.000 0.786 95 S HN 0.994 nan 8.310 nan 0.000 0.508 96 G N 1.658 110.497 108.800 0.065 0.000 2.201 96 G HA2 -0.210 3.751 3.960 0.001 0.000 0.212 96 G HA3 -0.210 3.751 3.960 0.001 0.000 0.212 96 G C 0.162 175.078 174.900 0.027 0.000 0.994 96 G CA -0.220 44.903 45.100 0.039 0.000 0.644 96 G HN 0.992 nan 8.290 nan 0.000 0.508 97 I N 0.009 120.599 120.570 0.033 0.000 2.892 97 I HA 0.458 4.629 4.170 0.001 0.000 0.287 97 I C 1.816 177.949 176.117 0.027 0.000 1.205 97 I CA -0.079 61.222 61.300 0.003 0.000 1.409 97 I CB 0.978 38.952 38.000 -0.043 0.000 1.367 97 I HN 0.372 nan 8.210 nan 0.000 0.597 98 V N 1.313 121.242 119.914 0.025 0.000 3.650 98 V HA 0.654 4.774 4.120 0.001 0.000 0.271 98 V C 0.773 177.013 176.094 0.243 0.000 1.281 98 V CA 0.648 62.997 62.300 0.082 0.000 1.120 98 V CB -1.154 30.634 31.823 -0.058 0.000 0.856 98 V HN 1.289 nan 8.190 nan 0.000 0.443 99 G N -1.673 107.232 108.800 0.174 0.000 2.313 99 G HA2 0.414 4.375 3.960 0.001 0.000 0.296 99 G HA3 0.414 4.375 3.960 0.001 0.000 0.296 99 G C -1.569 173.378 174.900 0.078 0.000 1.356 99 G CA 0.046 45.247 45.100 0.168 0.000 0.833 99 G HN 0.320 nan 8.290 nan 0.000 0.552 100 C N -0.583 118.739 119.300 0.037 0.000 2.563 100 C HA 0.779 5.240 4.460 0.001 0.000 0.314 100 C C -0.386 174.620 174.990 0.027 0.000 1.199 100 C CA -0.641 58.393 59.018 0.026 0.000 1.564 100 C CB 0.996 28.769 27.740 0.056 0.000 2.173 100 C HN 0.855 nan 8.230 nan 0.000 0.485 101 L N 2.578 123.828 121.223 0.046 0.000 2.294 101 L HA 0.643 4.984 4.340 0.001 0.000 0.283 101 L C 0.068 177.050 176.870 0.187 0.000 1.015 101 L CA 0.559 55.437 54.840 0.063 0.000 0.831 101 L CB 1.160 43.212 42.059 -0.012 0.000 1.217 101 L HN 0.801 nan 8.230 nan 0.000 0.420 102 T N 4.830 119.533 114.554 0.248 0.000 2.833 102 T HA 0.394 4.745 4.350 0.001 0.000 0.297 102 T C -0.726 174.280 174.700 0.511 0.000 1.015 102 T CA -0.358 61.969 62.100 0.377 0.000 0.963 102 T CB 0.783 69.874 68.868 0.371 0.000 0.955 102 T HN 0.464 nan 8.240 nan 0.000 0.449 103 V N 6.407 126.613 119.914 0.486 0.000 2.811 103 V HA 0.455 4.576 4.120 0.001 0.000 0.302 103 V C 1.000 177.341 176.094 0.412 0.000 1.063 103 V CA 0.016 62.495 62.300 0.298 0.000 1.088 103 V CB 1.096 32.970 31.823 0.085 0.000 0.982 103 V HN 1.108 nan 8.190 nan 0.000 0.485 104 T N 5.564 120.320 114.554 0.337 0.000 2.928 104 T HA 0.209 4.559 4.350 0.001 0.000 0.305 104 T C -2.501 172.204 174.700 0.009 0.000 1.035 104 T CA -1.008 61.258 62.100 0.277 0.000 1.145 104 T CB 0.506 69.489 68.868 0.192 0.000 0.963 104 T HN 0.644 nan 8.240 nan 0.000 0.545 105 P HA 0.040 nan 4.420 nan 0.000 0.259 105 P C -0.633 176.550 177.300 -0.195 0.000 1.163 105 P CA 0.185 63.034 63.100 -0.417 0.000 0.760 105 P CB -0.243 31.104 31.700 -0.588 0.000 0.762 106 Y N 1.636 121.945 120.300 0.015 0.000 2.376 106 Y HA 0.483 5.034 4.550 0.001 0.000 0.325 106 Y C 1.200 177.231 175.900 0.218 0.000 1.199 106 Y CA -1.164 56.989 58.100 0.088 0.000 1.206 106 Y CB 0.313 38.827 38.460 0.091 0.000 1.229 106 Y HN 0.619 nan 8.280 nan 0.000 0.480 107 W N 2.509 123.879 121.300 0.117 0.000 0.780 107 W HA -0.378 4.282 4.660 0.000 0.000 0.219 107 W C 0.787 177.299 176.519 -0.012 0.000 0.926 107 W CA 2.387 59.776 57.345 0.074 0.000 0.346 107 W CB -1.534 28.024 29.460 0.163 0.000 1.922 107 W HN 0.795 nan 8.180 nan 0.000 1.291 108 N N 1.307 119.913 118.700 -0.156 0.000 2.373 108 N HA 0.043 4.783 4.740 0.001 0.000 0.181 108 N C 0.541 175.958 175.510 -0.155 0.000 1.082 108 N CA 1.233 54.119 53.050 -0.273 0.000 0.885 108 N CB -0.605 37.670 38.487 -0.353 0.000 0.977 108 N HN 0.424 nan 8.380 nan 0.000 0.462 109 R N -0.157 120.291 120.500 -0.086 0.000 3.146 109 R HA -0.097 4.243 4.340 0.001 0.000 0.250 109 R C -2.075 174.186 176.300 -0.063 0.000 0.912 109 R CA 0.292 56.363 56.100 -0.048 0.000 0.633 109 R CB -2.394 27.896 30.300 -0.018 0.000 1.180 109 R HN 0.412 nan 8.270 nan 0.000 0.464 110 P HA 0.040 nan 4.420 nan 0.000 0.272 110 P C 0.487 177.768 177.300 -0.031 0.000 1.240 110 P CA -0.271 62.784 63.100 -0.075 0.000 0.791 110 P CB 0.544 32.177 31.700 -0.112 0.000 0.978 111 S N 0.269 115.960 115.700 -0.016 0.000 2.634 111 S HA 0.059 4.530 4.470 0.001 0.000 0.261 111 S C 1.286 175.905 174.600 0.032 0.000 1.271 111 S CA -0.478 57.726 58.200 0.006 0.000 0.985 111 S CB 0.274 63.477 63.200 0.006 0.000 0.968 111 S HN 0.370 nan 8.310 nan 0.000 0.568 112 Q N 0.360 120.187 119.800 0.044 0.000 2.084 112 Q HA -0.144 4.196 4.340 0.001 0.000 0.202 112 Q C 2.035 178.103 176.000 0.114 0.000 0.978 112 Q CA 1.896 57.745 55.803 0.077 0.000 0.844 112 Q CB -0.731 28.040 28.738 0.055 0.000 0.898 112 Q HN 0.913 nan 8.270 nan 0.000 0.426 113 E N 0.324 120.574 120.200 0.083 0.000 2.085 113 E HA -0.124 4.226 4.350 0.001 0.000 0.194 113 E C 1.948 178.641 176.600 0.155 0.000 0.994 113 E CA 1.563 58.033 56.400 0.117 0.000 0.801 113 E CB -0.702 29.034 29.700 0.059 0.000 0.743 113 E HN 0.383 nan 8.360 nan 0.000 0.453 114 G N 0.571 109.420 108.800 0.082 0.000 2.418 114 G HA2 -0.219 3.741 3.960 0.001 0.000 0.217 114 G HA3 -0.219 3.741 3.960 0.001 0.000 0.217 114 G C 1.611 176.535 174.900 0.040 0.000 1.158 114 G CA 0.926 46.051 45.100 0.042 0.000 0.771 114 G HN 0.310 nan 8.290 nan 0.000 0.545 115 L N -0.938 120.322 121.223 0.063 0.000 2.046 115 L HA -0.102 4.239 4.340 0.001 0.000 0.208 115 L C 2.589 179.604 176.870 0.242 0.000 1.077 115 L CA 1.336 56.236 54.840 0.100 0.000 0.747 115 L CB -0.581 41.606 42.059 0.214 0.000 0.896 115 L HN 0.283 nan 8.230 nan 0.000 0.432 116 Y N 0.962 121.354 120.300 0.153 0.000 2.128 116 Y HA -0.292 4.259 4.550 0.001 0.000 0.284 116 Y C 2.789 178.765 175.900 0.128 0.000 1.154 116 Y CA 1.668 59.865 58.100 0.161 0.000 1.149 116 Y CB -0.126 38.391 38.460 0.095 0.000 0.976 116 Y HN 0.163 nan 8.280 nan 0.000 0.505 117 Q N -1.045 118.774 119.800 0.032 0.000 2.172 117 Q HA -0.193 4.147 4.340 0.001 0.000 0.200 117 Q C 2.136 178.081 176.000 -0.092 0.000 0.964 117 Q CA 1.757 57.522 55.803 -0.063 0.000 0.855 117 Q CB -0.766 28.000 28.738 0.048 0.000 0.918 117 Q HN 0.694 nan 8.270 nan 0.000 0.444 118 H N 0.156 119.109 119.070 -0.194 0.000 2.267 118 H HA -0.150 4.406 4.556 0.001 0.000 0.297 118 H C 1.505 176.645 175.328 -0.314 0.000 1.080 118 H CA 2.065 57.921 56.048 -0.320 0.000 1.278 118 H CB -0.237 29.207 29.762 -0.530 0.000 1.365 118 H HN 0.121 nan 8.280 nan 0.000 0.489 119 F N 0.553 120.466 119.950 -0.063 0.000 2.259 119 F HA 0.043 4.570 4.527 0.001 0.000 0.298 119 F C 2.616 178.303 175.800 -0.188 0.000 1.088 119 F CA 1.166 59.094 58.000 -0.121 0.000 1.358 119 F CB -0.404 38.596 39.000 -0.001 0.000 1.040 119 F HN 0.159 nan 8.300 nan 0.000 0.505 120 K N 0.600 120.914 120.400 -0.142 0.000 2.026 120 K HA -0.160 4.160 4.320 0.001 0.000 0.208 120 K C 2.292 178.805 176.600 -0.144 0.000 1.048 120 K CA 1.333 57.480 56.287 -0.234 0.000 0.929 120 K CB -0.306 31.901 32.500 -0.488 0.000 0.713 120 K HN 0.169 nan 8.250 nan 0.000 0.439 121 A N 1.099 123.844 122.820 -0.125 0.000 1.902 121 A HA -0.133 4.188 4.320 0.001 0.000 0.217 121 A C 2.090 179.680 177.584 0.010 0.000 1.181 121 A CA 1.562 53.577 52.037 -0.037 0.000 0.623 121 A CB -0.611 18.377 19.000 -0.020 0.000 0.818 121 A HN 0.347 nan 8.150 nan 0.000 0.443 122 I N -0.102 120.424 120.570 -0.073 0.000 2.163 122 I HA -0.320 3.850 4.170 0.001 0.000 0.243 122 I C 2.973 179.091 176.117 0.000 0.000 1.085 122 I CA 1.294 62.574 61.300 -0.033 0.000 1.347 122 I CB -0.361 37.596 38.000 -0.071 0.000 1.044 122 I HN 0.351 nan 8.210 nan 0.000 0.408 123 A N 0.232 123.042 122.820 -0.017 0.000 1.902 123 A HA -0.202 4.118 4.320 0.001 0.000 0.217 123 A C 2.278 179.809 177.584 -0.088 0.000 1.181 123 A CA 1.881 53.901 52.037 -0.029 0.000 0.623 123 A CB -0.754 18.234 19.000 -0.019 0.000 0.818 123 A HN 0.338 nan 8.150 nan 0.000 0.443 124 E N -0.719 119.377 120.200 -0.173 0.000 2.114 124 E HA -0.231 4.120 4.350 0.001 0.000 0.199 124 E C 1.257 177.586 176.600 -0.452 0.000 1.008 124 E CA 1.868 58.054 56.400 -0.358 0.000 0.810 124 E CB -0.623 28.747 29.700 -0.552 0.000 0.739 124 E HN 0.933 nan 8.360 nan 0.000 0.456 125 H N -1.381 117.676 119.070 -0.022 0.000 2.537 125 H HA 0.401 4.957 4.556 0.001 0.000 0.295 125 H C 0.259 175.583 175.328 -0.007 0.000 1.054 125 H CA 0.541 56.579 56.048 -0.017 0.000 1.156 125 H CB 0.637 30.384 29.762 -0.026 0.000 1.468 125 H HN 0.042 nan 8.280 nan 0.000 0.551 126 T N -1.310 113.259 114.554 0.026 0.000 2.853 126 T HA 0.089 4.440 4.350 0.001 0.000 0.311 126 T C -0.244 174.463 174.700 0.012 0.000 1.307 126 T CA -0.729 61.393 62.100 0.036 0.000 1.019 126 T CB 1.477 70.375 68.868 0.050 0.000 1.264 126 T HN 0.071 nan 8.240 nan 0.000 0.497 127 D N 1.399 121.812 120.400 0.022 0.000 2.367 127 D HA 0.203 4.844 4.640 0.001 0.000 0.207 127 D C 0.724 177.035 176.300 0.019 0.000 1.034 127 D CA 0.202 54.211 54.000 0.014 0.000 0.861 127 D CB 0.241 41.051 40.800 0.018 0.000 0.943 127 D HN 0.424 nan 8.370 nan 0.000 0.515 128 L N 2.398 123.641 121.223 0.032 0.000 2.490 128 L HA 0.090 4.430 4.340 0.001 0.000 0.274 128 L C -2.049 174.823 176.870 0.004 0.000 1.201 128 L CA -1.278 53.585 54.840 0.038 0.000 0.869 128 L CB -0.034 42.062 42.059 0.062 0.000 1.123 128 L HN -0.281 nan 8.230 nan 0.000 0.484 129 P HA -0.029 nan 4.420 nan 0.000 0.265 129 P C -1.096 176.120 177.300 -0.141 0.000 1.187 129 P CA 0.093 63.113 63.100 -0.133 0.000 0.766 129 P CB 0.451 31.999 31.700 -0.253 0.000 0.820 130 Q N 2.460 122.160 119.800 -0.167 0.000 2.330 130 Q HA 0.468 4.809 4.340 0.001 0.000 0.269 130 Q C -0.419 175.461 176.000 -0.200 0.000 1.022 130 Q CA -0.432 55.303 55.803 -0.114 0.000 0.796 130 Q CB 1.889 30.603 28.738 -0.039 0.000 1.271 130 Q HN 0.438 nan 8.270 nan 0.000 0.450 131 I N 3.469 123.937 120.570 -0.170 0.000 2.328 131 I HA 0.242 4.412 4.170 0.001 0.000 0.287 131 I C 0.183 176.238 176.117 -0.104 0.000 1.012 131 I CA -0.466 60.717 61.300 -0.195 0.000 1.195 131 I CB 0.885 38.779 38.000 -0.178 0.000 1.350 131 I HN 0.323 nan 8.210 nan 0.000 0.464 132 L N 6.390 127.517 121.223 -0.160 0.000 2.483 132 L HA 0.149 4.490 4.340 0.001 0.000 0.275 132 L C -0.506 176.387 176.870 0.039 0.000 1.220 132 L CA 0.159 54.869 54.840 -0.217 0.000 0.833 132 L CB 0.148 42.005 42.059 -0.337 0.000 1.102 132 L HN 0.574 nan 8.230 nan 0.000 0.490 133 Y N 2.330 122.599 120.300 -0.051 0.000 2.315 133 Y HA 0.334 4.885 4.550 0.001 0.000 0.324 133 Y C -0.862 175.093 175.900 0.092 0.000 1.062 133 Y CA -1.141 56.983 58.100 0.039 0.000 1.159 133 Y CB 1.356 39.861 38.460 0.075 0.000 1.145 133 Y HN 0.589 nan 8.280 nan 0.000 0.442 134 N N 4.893 123.737 118.700 0.239 0.000 2.424 134 N HA 0.424 5.165 4.740 0.001 0.000 0.271 134 N C -1.820 173.729 175.510 0.065 0.000 0.985 134 N CA -0.292 52.813 53.050 0.092 0.000 0.921 134 N CB 1.988 40.546 38.487 0.119 0.000 1.149 134 N HN 0.472 nan 8.380 nan 0.000 0.492 135 V N 7.082 126.960 119.914 -0.060 0.000 2.670 135 V HA 0.358 4.478 4.120 0.001 0.000 0.258 135 V C -2.024 174.059 176.094 -0.019 0.000 0.906 135 V CA -1.438 60.846 62.300 -0.028 0.000 0.887 135 V CB 1.570 33.359 31.823 -0.058 0.000 1.059 135 V HN 0.626 nan 8.190 nan 0.000 0.484 136 P HA -0.139 nan 4.420 nan 0.000 0.219 136 P C 1.837 179.152 177.300 0.024 0.000 1.146 136 P CA 1.993 65.108 63.100 0.024 0.000 0.808 136 P CB 0.210 31.929 31.700 0.031 0.000 0.779 137 S N -0.349 115.360 115.700 0.016 0.000 2.399 137 S HA -0.141 4.329 4.470 0.001 0.000 0.231 137 S C 1.864 176.476 174.600 0.019 0.000 1.022 137 S CA 0.911 59.119 58.200 0.015 0.000 0.983 137 S CB -0.785 62.418 63.200 0.004 0.000 0.803 137 S HN 0.179 nan 8.310 nan 0.000 0.480 138 R N 0.700 121.208 120.500 0.013 0.000 2.223 138 R HA 0.136 4.476 4.340 0.001 0.000 0.198 138 R C 2.229 178.555 176.300 0.043 0.000 0.984 138 R CA 1.218 57.325 56.100 0.011 0.000 1.018 138 R CB -0.234 30.058 30.300 -0.013 0.000 0.945 138 R HN 0.733 nan 8.270 nan 0.000 0.479 139 T N -3.849 110.743 114.554 0.063 0.000 2.990 139 T HA 0.198 4.548 4.350 0.001 0.000 0.249 139 T C 1.569 176.346 174.700 0.129 0.000 1.039 139 T CA 0.493 62.675 62.100 0.136 0.000 1.036 139 T CB 0.815 69.746 68.868 0.105 0.000 0.994 139 T HN 0.286 nan 8.240 nan 0.000 0.489 140 G N 1.332 110.183 108.800 0.085 0.000 2.175 140 G HA2 -0.303 3.658 3.960 0.001 0.000 0.265 140 G HA3 -0.303 3.658 3.960 0.001 0.000 0.265 140 G C 0.403 175.335 174.900 0.054 0.000 0.979 140 G CA 0.566 45.710 45.100 0.073 0.000 0.663 140 G HN 1.488 nan 8.290 nan 0.000 0.533 141 C N -1.393 117.937 119.300 0.050 0.000 2.889 141 C HA 0.852 5.313 4.460 0.001 0.000 0.307 141 C C -0.760 174.257 174.990 0.046 0.000 1.251 141 C CA -0.952 58.090 59.018 0.039 0.000 1.593 141 C CB 2.434 30.189 27.740 0.025 0.000 2.104 141 C HN 0.367 nan 8.230 nan 0.000 0.476 142 D N 1.957 122.387 120.400 0.050 0.000 2.469 142 D HA 0.365 5.005 4.640 0.001 0.000 0.251 142 D C -0.789 175.556 176.300 0.075 0.000 1.173 142 D CA -0.218 53.817 54.000 0.058 0.000 0.882 142 D CB 1.396 42.223 40.800 0.046 0.000 1.129 142 D HN 0.709 nan 8.370 nan 0.000 0.549 143 L N 5.048 126.332 121.223 0.101 0.000 2.638 143 L HA 0.198 4.539 4.340 0.001 0.000 0.273 143 L C -0.574 176.350 176.870 0.090 0.000 1.147 143 L CA 0.348 55.262 54.840 0.123 0.000 0.941 143 L CB -0.246 41.904 42.059 0.152 0.000 1.251 143 L HN 0.402 nan 8.230 nan 0.000 0.479 144 L N 7.672 128.939 121.223 0.075 0.000 2.418 144 L HA 0.245 4.586 4.340 0.001 0.000 0.265 144 L C -1.066 175.829 176.870 0.042 0.000 1.143 144 L CA -1.602 53.269 54.840 0.051 0.000 0.809 144 L CB 0.239 42.319 42.059 0.035 0.000 1.124 144 L HN 0.454 nan 8.230 nan 0.000 0.456 145 P HA -0.234 nan 4.420 nan 0.000 0.217 145 P C 1.275 178.567 177.300 -0.013 0.000 1.151 145 P CA 1.192 64.296 63.100 0.007 0.000 0.849 145 P CB 0.211 31.909 31.700 -0.003 0.000 0.787 146 E N -0.944 119.249 120.200 -0.010 0.000 2.077 146 E HA -0.161 4.190 4.350 0.001 0.000 0.193 146 E C 1.378 177.968 176.600 -0.016 0.000 0.989 146 E CA 1.788 58.174 56.400 -0.023 0.000 0.800 146 E CB -0.379 29.309 29.700 -0.021 0.000 0.746 146 E HN 0.174 nan 8.360 nan 0.000 0.452 147 T N 0.376 114.943 114.554 0.022 0.000 2.904 147 T HA -0.072 4.279 4.350 0.001 0.000 0.267 147 T C 1.960 176.713 174.700 0.089 0.000 1.059 147 T CA 1.018 63.162 62.100 0.074 0.000 1.137 147 T CB -0.078 68.864 68.868 0.124 0.000 0.879 147 T HN 0.029 nan 8.240 nan 0.000 0.467 148 V N 1.868 121.807 119.914 0.040 0.000 2.287 148 V HA -0.131 3.989 4.120 0.001 0.000 0.248 148 V C 2.933 178.947 176.094 -0.134 0.000 1.053 148 V CA 2.013 64.304 62.300 -0.014 0.000 1.027 148 V CB -1.533 30.288 31.823 -0.002 0.000 0.646 148 V HN 0.577 nan 8.190 nan 0.000 0.447 149 G N -0.250 108.468 108.800 -0.137 0.000 2.469 149 G HA2 -0.266 3.694 3.960 0.001 0.000 0.219 149 G HA3 -0.266 3.694 3.960 0.001 0.000 0.219 149 G C 1.753 176.591 174.900 -0.103 0.000 1.150 149 G CA 0.781 45.780 45.100 -0.169 0.000 0.763 149 G HN 0.387 nan 8.290 nan 0.000 0.561 150 R N -0.303 120.177 120.500 -0.033 0.000 2.081 150 R HA 0.053 4.393 4.340 0.001 0.000 0.235 150 R C 2.681 179.089 176.300 0.179 0.000 1.131 150 R CA 0.934 57.052 56.100 0.030 0.000 0.960 150 R CB -0.543 29.724 30.300 -0.055 0.000 0.856 150 R HN 0.375 nan 8.270 nan 0.000 0.436 151 L N 0.020 121.355 121.223 0.187 0.000 2.156 151 L HA -0.067 4.274 4.340 0.001 0.000 0.208 151 L C 2.531 179.447 176.870 0.076 0.000 1.095 151 L CA 0.871 55.813 54.840 0.171 0.000 0.770 151 L CB -0.452 41.694 42.059 0.146 0.000 0.914 151 L HN 0.176 nan 8.230 nan 0.000 0.439 152 A N -0.025 122.756 122.820 -0.065 0.000 2.125 152 A HA -0.190 4.130 4.320 0.001 0.000 0.219 152 A C 2.195 179.768 177.584 -0.018 0.000 1.156 152 A CA 1.334 53.288 52.037 -0.138 0.000 0.671 152 A CB -0.323 18.210 19.000 -0.779 0.000 0.794 152 A HN 0.352 nan 8.150 nan 0.000 0.459 153 K N -0.346 120.055 120.400 0.001 0.000 2.366 153 K HA 0.082 4.403 4.320 0.001 0.000 0.198 153 K C 0.009 176.636 176.600 0.045 0.000 1.044 153 K CA 0.165 56.466 56.287 0.024 0.000 0.973 153 K CB -0.046 32.471 32.500 0.028 0.000 0.767 153 K HN 0.300 nan 8.250 nan 0.000 0.475 154 V N 2.332 122.281 119.914 0.059 0.000 2.529 154 V HA -0.115 4.005 4.120 0.001 0.000 0.292 154 V C 1.526 177.642 176.094 0.036 0.000 1.028 154 V CA 0.216 62.540 62.300 0.040 0.000 1.074 154 V CB 1.149 32.987 31.823 0.025 0.000 0.958 154 V HN 0.154 nan 8.190 nan 0.000 0.481 155 K N 4.789 125.200 120.400 0.018 0.000 2.059 155 K HA -0.187 4.134 4.320 0.001 0.000 0.212 155 K C 1.416 178.020 176.600 0.007 0.000 1.050 155 K CA 2.228 58.523 56.287 0.014 0.000 0.927 155 K CB -0.502 32.000 32.500 0.002 0.000 0.714 155 K HN 1.028 nan 8.250 nan 0.000 0.447 156 N N 0.052 118.748 118.700 -0.007 0.000 2.251 156 N HA 0.088 4.829 4.740 0.001 0.000 0.217 156 N C -0.010 175.473 175.510 -0.045 0.000 1.124 156 N CA -0.028 53.003 53.050 -0.031 0.000 0.843 156 N CB -0.272 38.197 38.487 -0.030 0.000 1.024 156 N HN 0.436 nan 8.380 nan 0.000 0.501 157 I N 1.757 122.327 120.570 0.000 0.000 2.291 157 I HA 0.172 4.342 4.170 0.001 0.000 0.290 157 I C 0.771 176.914 176.117 0.043 0.000 1.050 157 I CA -0.656 60.654 61.300 0.016 0.000 1.245 157 I CB 0.771 38.821 38.000 0.083 0.000 1.405 157 I HN 0.010 nan 8.210 nan 0.000 0.478 158 I N 2.291 122.729 120.570 -0.220 0.000 4.139 158 I HA 0.622 4.792 4.170 0.001 0.000 0.335 158 I C 0.695 176.209 176.117 -1.006 0.000 1.327 158 I CA -0.096 60.960 61.300 -0.406 0.000 1.112 158 I CB 0.421 38.166 38.000 -0.425 0.000 1.058 158 I HN 0.465 nan 8.210 nan 0.000 0.396 159 G N 0.392 108.468 108.800 -1.205 0.000 2.430 159 G HA2 0.626 4.587 3.960 0.001 0.000 0.300 159 G HA3 0.626 4.587 3.960 0.001 0.000 0.300 159 G C -1.959 172.544 174.900 -0.661 0.000 1.330 159 G CA -0.332 43.965 45.100 -1.338 0.000 0.813 159 G HN 0.160 nan 8.290 nan 0.000 0.487 163 A N 2.151 125.033 122.820 0.103 0.000 2.465 163 A HA 0.105 4.426 4.320 0.001 0.000 0.255 163 A C 1.528 179.137 177.584 0.041 0.000 1.274 163 A CA 0.796 52.870 52.037 0.062 0.000 0.920 163 A CB -0.194 18.919 19.000 0.187 0.000 1.033 163 A HN 0.473 nan 8.150 nan 0.000 0.516 164 T N -3.922 110.670 114.554 0.064 0.000 2.951 164 T HA 0.228 4.579 4.350 0.001 0.000 0.268 164 T C 1.732 176.446 174.700 0.023 0.000 1.073 164 T CA 1.390 63.517 62.100 0.045 0.000 1.134 164 T CB -0.380 68.525 68.868 0.061 0.000 0.884 164 T HN 1.591 nan 8.240 nan 0.000 0.479 165 G N 1.593 110.413 108.800 0.034 0.000 2.184 165 G HA2 -0.297 3.663 3.960 0.001 0.000 0.264 165 G HA3 -0.297 3.663 3.960 0.001 0.000 0.264 165 G C 0.086 175.017 174.900 0.052 0.000 0.975 165 G CA 0.172 45.289 45.100 0.028 0.000 0.642 165 G HN 0.813 nan 8.290 nan 0.000 0.536 166 N N 0.757 119.496 118.700 0.066 0.000 2.439 166 N HA 0.433 5.174 4.740 0.001 0.000 0.243 166 N C 1.585 177.130 175.510 0.057 0.000 1.088 166 N CA -0.360 52.720 53.050 0.050 0.000 0.940 166 N CB 0.343 38.854 38.487 0.039 0.000 1.180 166 N HN 0.246 nan 8.380 nan 0.000 0.505 167 L N 1.838 123.079 121.223 0.030 0.000 2.376 167 L HA -0.086 4.255 4.340 0.001 0.000 0.219 167 L C 2.127 178.953 176.870 -0.074 0.000 1.133 167 L CA 1.042 55.874 54.840 -0.014 0.000 0.816 167 L CB -0.490 41.556 42.059 -0.021 0.000 0.933 167 L HN 0.595 nan 8.230 nan 0.000 0.449 168 T N -3.458 111.070 114.554 -0.043 0.000 2.977 168 T HA -0.134 4.217 4.350 0.001 0.000 0.271 168 T C 2.008 176.672 174.700 -0.060 0.000 1.105 168 T CA 0.440 62.508 62.100 -0.053 0.000 1.116 168 T CB -0.175 68.674 68.868 -0.031 0.000 0.878 168 T HN 0.157 nan 8.240 nan 0.000 0.509 169 R N 0.964 121.437 120.500 -0.043 0.000 2.115 169 R HA 0.080 4.420 4.340 0.001 0.000 0.230 169 R C 2.534 178.783 176.300 -0.086 0.000 1.111 169 R CA 0.784 56.869 56.100 -0.026 0.000 0.976 169 R CB -1.368 28.959 30.300 0.045 0.000 0.870 169 R HN 0.448 nan 8.270 nan 0.000 0.445 170 V N 2.154 121.934 119.914 -0.223 0.000 2.252 170 V HA -0.270 3.851 4.120 0.001 0.000 0.249 170 V C 1.898 177.873 176.094 -0.199 0.000 1.056 170 V CA 2.000 64.075 62.300 -0.376 0.000 1.022 170 V CB -0.464 30.960 31.823 -0.664 0.000 0.641 170 V HN 0.342 nan 8.190 nan 0.000 0.445 171 N N -0.662 117.945 118.700 -0.156 0.000 2.415 171 N HA -0.059 4.682 4.740 0.001 0.000 0.176 171 N C 1.924 177.395 175.510 -0.065 0.000 1.042 171 N CA 0.587 53.577 53.050 -0.099 0.000 0.902 171 N CB 0.023 38.454 38.487 -0.093 0.000 0.986 171 N HN 0.621 nan 8.380 nan 0.000 0.447 172 Q N 0.669 120.434 119.800 -0.059 0.000 2.084 172 Q HA -0.016 4.324 4.340 0.001 0.000 0.202 172 Q C 1.966 177.943 176.000 -0.037 0.000 0.978 172 Q CA 1.034 56.813 55.803 -0.040 0.000 0.844 172 Q CB 0.034 28.755 28.738 -0.030 0.000 0.898 172 Q HN 0.371 nan 8.270 nan 0.000 0.426 173 I N 0.671 121.224 120.570 -0.029 0.000 2.233 173 I HA -0.244 3.926 4.170 0.001 0.000 0.243 173 I C 2.505 178.602 176.117 -0.033 0.000 1.093 173 I CA 0.972 62.259 61.300 -0.022 0.000 1.380 173 I CB -0.247 37.778 38.000 0.041 0.000 1.067 173 I HN 0.116 nan 8.210 nan 0.000 0.413 174 K N 1.577 121.970 120.400 -0.011 0.000 2.103 174 K HA -0.250 4.070 4.320 0.001 0.000 0.207 174 K C 1.970 178.562 176.600 -0.013 0.000 1.048 174 K CA 1.981 58.275 56.287 0.012 0.000 0.930 174 K CB -0.101 32.402 32.500 0.005 0.000 0.716 174 K HN 0.520 nan 8.250 nan 0.000 0.444 175 E N -0.101 120.080 120.200 -0.031 0.000 2.418 175 E HA -0.145 4.206 4.350 0.001 0.000 0.197 175 E C 1.349 177.922 176.600 -0.046 0.000 1.026 175 E CA 0.499 56.880 56.400 -0.032 0.000 0.862 175 E CB 0.144 29.824 29.700 -0.032 0.000 0.799 175 E HN 0.172 nan 8.360 nan 0.000 0.518 176 L N 1.138 122.320 121.223 -0.068 0.000 2.590 176 L HA 0.202 4.543 4.340 0.001 0.000 0.227 176 L C 0.736 177.525 176.870 -0.134 0.000 1.099 176 L CA 0.176 54.961 54.840 -0.092 0.000 0.872 176 L CB 0.828 42.828 42.059 -0.100 0.000 1.088 176 L HN 0.203 nan 8.230 nan 0.000 0.479 177 V N -3.815 116.010 119.914 -0.149 0.000 3.103 177 V HA 0.785 4.905 4.120 0.001 0.000 0.318 177 V C 0.392 176.438 176.094 -0.080 0.000 1.114 177 V CA -0.816 61.352 62.300 -0.221 0.000 1.020 177 V CB 1.400 32.914 31.823 -0.515 0.000 1.085 177 V HN 0.194 nan 8.190 nan 0.000 0.446 178 S N 0.189 115.864 115.700 -0.042 0.000 2.600 178 S HA 0.184 4.654 4.470 0.001 0.000 0.265 178 S C 0.584 175.229 174.600 0.076 0.000 1.325 178 S CA 0.216 58.430 58.200 0.023 0.000 1.002 178 S CB 0.786 64.003 63.200 0.029 0.000 0.921 178 S HN 0.806 nan 8.310 nan 0.000 0.554 179 D N 1.074 121.512 120.400 0.063 0.000 2.221 179 D HA -0.095 4.546 4.640 0.001 0.000 0.204 179 D C 1.275 177.616 176.300 0.070 0.000 0.982 179 D CA 1.578 55.624 54.000 0.077 0.000 0.857 179 D CB -0.371 40.463 40.800 0.056 0.000 0.934 179 D HN 0.869 nan 8.370 nan 0.000 0.475 180 D N -0.787 119.648 120.400 0.058 0.000 2.349 180 D HA -0.109 4.531 4.640 0.001 0.000 0.215 180 D C 0.476 176.784 176.300 0.014 0.000 1.016 180 D CA -0.422 53.586 54.000 0.014 0.000 0.870 180 D CB -0.824 39.984 40.800 0.013 0.000 0.917 180 D HN 0.060 nan 8.370 nan 0.000 0.524 181 F N 1.548 121.452 119.950 -0.076 0.000 2.538 181 F HA 0.185 4.712 4.527 0.001 0.000 0.371 181 F C 0.081 175.817 175.800 -0.107 0.000 1.087 181 F CA -0.406 57.549 58.000 -0.074 0.000 1.250 181 F CB 0.786 39.771 39.000 -0.026 0.000 1.110 181 F HN -0.288 nan 8.300 nan 0.000 0.570 182 V N 7.319 126.945 119.914 -0.480 0.000 2.432 182 V HA 0.220 4.340 4.120 0.001 0.000 0.275 182 V C -0.384 175.682 176.094 -0.048 0.000 1.043 182 V CA -0.769 61.354 62.300 -0.296 0.000 0.925 182 V CB 1.070 32.729 31.823 -0.273 0.000 0.985 182 V HN 0.373 nan 8.190 nan 0.000 0.466 183 L N 6.894 128.373 121.223 0.426 0.000 2.280 183 L HA 0.592 4.933 4.340 0.001 0.000 0.287 183 L C -0.294 176.853 176.870 0.462 0.000 1.023 183 L CA -0.170 54.939 54.840 0.450 0.000 0.819 183 L CB 1.091 43.423 42.059 0.454 0.000 1.212 183 L HN 0.459 nan 8.230 nan 0.000 0.420 184 L N 1.593 122.936 121.223 0.201 0.000 2.362 184 L HA 0.524 4.865 4.340 0.001 0.000 0.275 184 L C 0.435 176.957 176.870 -0.580 0.000 0.998 184 L CA -0.503 54.276 54.840 -0.101 0.000 0.820 184 L CB 2.123 44.133 42.059 -0.081 0.000 1.270 184 L HN 0.569 nan 8.230 nan 0.000 0.415 185 S N 1.112 116.202 115.700 -1.017 0.000 2.565 185 S HA 0.419 4.889 4.470 0.001 0.000 0.276 185 S C 0.781 175.082 174.600 -0.498 0.000 1.326 185 S CA 0.080 57.577 58.200 -1.172 0.000 1.045 185 S CB 1.041 63.644 63.200 -0.995 0.000 0.918 185 S HN 0.820 nan 8.310 nan 0.000 0.505 186 G N 2.355 110.949 108.800 -0.344 0.000 3.863 186 G HA2 0.246 4.206 3.960 0.001 0.000 0.290 186 G HA3 0.246 4.206 3.960 0.001 0.000 0.290 186 G C -0.617 174.193 174.900 -0.149 0.000 1.018 186 G CA -0.351 44.638 45.100 -0.185 0.000 0.824 186 G HN 0.690 nan 8.290 nan 0.000 0.507 187 D N -0.198 120.080 120.400 -0.205 0.000 2.420 187 D HA 0.244 4.885 4.640 0.001 0.000 0.255 187 D C 0.742 176.913 176.300 -0.215 0.000 1.185 187 D CA -0.511 53.369 54.000 -0.199 0.000 0.904 187 D CB 1.046 41.755 40.800 -0.152 0.000 1.102 187 D HN -0.147 nan 8.370 nan 0.000 0.534 188 D N 2.547 122.827 120.400 -0.200 0.000 2.116 188 D HA -0.223 4.417 4.640 0.001 0.000 0.193 188 D C 1.805 177.801 176.300 -0.507 0.000 0.998 188 D CA 1.386 55.204 54.000 -0.305 0.000 0.836 188 D CB 0.113 40.865 40.800 -0.081 0.000 0.951 188 D HN 0.564 nan 8.370 nan 0.000 0.449 189 A N 0.560 123.228 122.820 -0.253 0.000 2.076 189 A HA -0.131 4.189 4.320 0.001 0.000 0.220 189 A C 2.048 179.580 177.584 -0.088 0.000 1.160 189 A CA 1.980 53.952 52.037 -0.109 0.000 0.653 189 A CB -0.150 18.854 19.000 0.006 0.000 0.801 189 A HN 0.311 nan 8.150 nan 0.000 0.455 190 S N -2.161 113.478 115.700 -0.101 0.000 2.650 190 S HA 0.576 5.046 4.470 0.001 0.000 0.240 190 S C 1.438 176.037 174.600 -0.002 0.000 1.007 190 S CA 0.535 58.719 58.200 -0.026 0.000 0.984 190 S CB 0.238 63.444 63.200 0.010 0.000 0.910 190 S HN 0.664 nan 8.310 nan 0.000 0.509 191 A N 2.055 124.820 122.820 -0.090 0.000 1.898 191 A HA 0.124 4.445 4.320 0.001 0.000 0.216 191 A C 2.035 179.643 177.584 0.039 0.000 1.181 191 A CA 1.328 53.317 52.037 -0.080 0.000 0.620 191 A CB -0.764 18.127 19.000 -0.182 0.000 0.819 191 A HN 0.513 nan 8.150 nan 0.000 0.442 192 L N 0.365 121.608 121.223 0.033 0.000 2.012 192 L HA -0.195 4.146 4.340 0.001 0.000 0.210 192 L C 1.683 178.585 176.870 0.053 0.000 1.073 192 L CA 2.541 57.431 54.840 0.083 0.000 0.748 192 L CB -0.744 41.378 42.059 0.105 0.000 0.891 192 L HN 0.362 nan 8.230 nan 0.000 0.431 193 D N -0.956 119.461 120.400 0.029 0.000 2.104 193 D HA -0.267 4.373 4.640 0.001 0.000 0.194 193 D C 2.061 178.362 176.300 0.002 0.000 0.994 193 D CA 1.586 55.572 54.000 -0.025 0.000 0.830 193 D CB -0.457 40.338 40.800 -0.008 0.000 0.959 193 D HN 0.385 nan 8.370 nan 0.000 0.452 194 F N 1.113 121.015 119.950 -0.080 0.000 2.091 194 F HA -0.228 4.300 4.527 0.001 0.000 0.299 194 F C 2.438 178.188 175.800 -0.084 0.000 1.103 194 F CA 1.515 59.472 58.000 -0.071 0.000 1.228 194 F CB -0.254 38.717 39.000 -0.050 0.000 0.984 194 F HN -0.127 nan 8.300 nan 0.000 0.477 195 M N -0.535 119.220 119.600 0.258 0.000 2.175 195 M HA -0.248 4.233 4.480 0.001 0.000 0.264 195 M C 2.323 178.620 176.300 -0.004 0.000 1.063 195 M CA 1.867 57.257 55.300 0.149 0.000 1.119 195 M CB -0.676 32.043 32.600 0.198 0.000 1.377 195 M HN 0.278 nan 8.290 nan 0.000 0.415 196 Q N 0.892 120.565 119.800 -0.210 0.000 2.226 196 Q HA -0.130 4.210 4.340 0.001 0.000 0.204 196 Q C 1.719 177.444 176.000 -0.458 0.000 0.975 196 Q CA 1.137 56.475 55.803 -0.775 0.000 0.866 196 Q CB -0.014 28.137 28.738 -0.979 0.000 0.915 196 Q HN 0.535 nan 8.270 nan 0.000 0.440 197 L N -1.674 119.375 121.223 -0.290 0.000 2.492 197 L HA 0.138 4.479 4.340 0.001 0.000 0.223 197 L C 1.242 177.979 176.870 -0.221 0.000 1.132 197 L CA 0.699 55.389 54.840 -0.249 0.000 0.850 197 L CB 0.346 42.245 42.059 -0.268 0.000 0.966 197 L HN 0.544 nan 8.230 nan 0.000 0.454 198 G N -1.187 107.487 108.800 -0.210 0.000 2.425 198 G HA2 -0.153 3.807 3.960 0.001 0.000 0.177 198 G HA3 -0.153 3.807 3.960 0.001 0.000 0.177 198 G C 0.572 175.270 174.900 -0.338 0.000 0.999 198 G CA -0.402 44.573 45.100 -0.207 0.000 0.723 198 G HN 0.398 nan 8.290 nan 0.000 0.491 199 G N -0.679 107.958 108.800 -0.272 0.000 2.614 199 G HA2 0.440 4.400 3.960 0.001 0.000 0.239 199 G HA3 0.440 4.400 3.960 0.001 0.000 0.239 199 G C 0.325 175.134 174.900 -0.151 0.000 1.240 199 G CA 0.237 45.309 45.100 -0.047 0.000 0.842 199 G HN 0.421 nan 8.290 nan 0.000 0.584 200 H N -0.442 118.767 119.070 0.232 0.000 2.622 200 H HA 0.407 4.964 4.556 0.001 0.000 0.269 200 H C 1.283 176.673 175.328 0.103 0.000 0.977 200 H CA 0.696 56.827 56.048 0.137 0.000 1.179 200 H CB 0.979 30.802 29.762 0.102 0.000 1.458 200 H HN 0.869 nan 8.280 nan 0.000 0.531 201 G N -0.604 108.298 108.800 0.170 0.000 2.360 201 G HA2 0.305 4.266 3.960 0.001 0.000 0.276 201 G HA3 0.305 4.266 3.960 0.001 0.000 0.276 201 G C -1.911 172.978 174.900 -0.019 0.000 1.256 201 G CA -0.036 45.112 45.100 0.079 0.000 0.890 201 G HN 0.138 nan 8.290 nan 0.000 0.486 202 V N -0.066 119.814 119.914 -0.057 0.000 2.932 202 V HA 0.705 4.825 4.120 0.001 0.000 0.307 202 V C -1.143 174.885 176.094 -0.110 0.000 1.147 202 V CA -0.885 61.334 62.300 -0.135 0.000 0.951 202 V CB 1.762 33.515 31.823 -0.117 0.000 1.031 202 V HN 0.759 nan 8.190 nan 0.000 0.426 203 I N 5.302 125.784 120.570 -0.146 0.000 2.297 203 I HA 0.463 4.633 4.170 0.001 0.000 0.291 203 I C 0.147 176.202 176.117 -0.104 0.000 1.033 203 I CA 0.146 61.368 61.300 -0.130 0.000 1.253 203 I CB 1.572 39.468 38.000 -0.175 0.000 1.396 203 I HN 0.622 nan 8.210 nan 0.000 0.476 204 S N 4.675 120.340 115.700 -0.059 0.000 2.482 204 S HA 0.417 4.888 4.470 0.001 0.000 0.303 204 S C 0.761 175.387 174.600 0.042 0.000 1.091 204 S CA -0.717 57.482 58.200 -0.001 0.000 1.057 204 S CB 1.774 64.986 63.200 0.021 0.000 1.031 204 S HN 0.362 nan 8.310 nan 0.000 0.485 205 V N 4.614 124.595 119.914 0.112 0.000 2.346 205 V HA -0.076 4.044 4.120 0.001 0.000 0.244 205 V C 2.562 178.729 176.094 0.122 0.000 1.037 205 V CA 2.244 64.616 62.300 0.120 0.000 1.029 205 V CB -1.282 30.647 31.823 0.176 0.000 0.663 205 V HN 0.951 nan 8.190 nan 0.000 0.454 206 T N 1.132 115.799 114.554 0.189 0.000 2.685 206 T HA -0.290 4.061 4.350 0.001 0.000 0.268 206 T C 2.002 176.805 174.700 0.172 0.000 1.034 206 T CA 1.851 64.073 62.100 0.204 0.000 1.149 206 T CB -0.573 68.509 68.868 0.356 0.000 0.860 206 T HN 0.580 nan 8.240 nan 0.000 0.449 207 A N 1.979 124.898 122.820 0.166 0.000 2.139 207 A HA -0.192 4.129 4.320 0.001 0.000 0.221 207 A C 2.207 179.979 177.584 0.313 0.000 1.159 207 A CA 1.332 53.482 52.037 0.188 0.000 0.662 207 A CB -0.626 18.444 19.000 0.117 0.000 0.796 207 A HN 0.481 nan 8.150 nan 0.000 0.463 208 N N -0.268 118.581 118.700 0.250 0.000 2.223 208 N HA -0.125 4.615 4.740 0.001 0.000 0.185 208 N C 1.496 177.166 175.510 0.267 0.000 1.016 208 N CA 2.076 55.307 53.050 0.301 0.000 0.863 208 N CB 0.073 38.644 38.487 0.141 0.000 0.983 208 N HN 0.619 nan 8.380 nan 0.000 0.429 209 V N -4.371 115.653 119.914 0.184 0.000 3.502 209 V HA 0.586 4.707 4.120 0.001 0.000 0.288 209 V C 0.644 176.834 176.094 0.159 0.000 1.461 209 V CA 0.171 62.522 62.300 0.085 0.000 1.029 209 V CB 0.568 32.393 31.823 0.004 0.000 0.843 209 V HN 0.061 nan 8.190 nan 0.000 0.438 210 A N 0.141 123.080 122.820 0.199 0.000 2.992 210 A HA 0.873 5.194 4.320 0.001 0.000 0.263 210 A C 1.490 179.160 177.584 0.144 0.000 0.928 210 A CA 0.488 52.618 52.037 0.155 0.000 1.061 210 A CB 0.289 19.347 19.000 0.097 0.000 1.173 210 A HN 0.789 nan 8.150 nan 0.000 0.482 211 A N 0.889 123.804 122.820 0.158 0.000 1.892 211 A HA -0.226 4.095 4.320 0.001 0.000 0.218 211 A C 2.127 179.689 177.584 -0.036 0.000 1.188 211 A CA 2.036 54.073 52.037 0.001 0.000 0.631 211 A CB -0.395 18.350 19.000 -0.425 0.000 0.822 211 A HN 0.660 nan 8.150 nan 0.000 0.447 212 R N -0.911 119.558 120.500 -0.051 0.000 2.073 212 R HA -0.129 4.211 4.340 0.001 0.000 0.229 212 R C 1.505 177.808 176.300 0.006 0.000 1.120 212 R CA 1.650 57.727 56.100 -0.039 0.000 0.967 212 R CB -0.315 29.964 30.300 -0.036 0.000 0.862 212 R HN 0.409 nan 8.270 nan 0.000 0.436 213 D N 0.105 120.524 120.400 0.032 0.000 2.117 213 D HA -0.134 4.506 4.640 0.001 0.000 0.198 213 D C 1.917 178.255 176.300 0.063 0.000 0.982 213 D CA 1.058 55.086 54.000 0.046 0.000 0.828 213 D CB 0.002 40.835 40.800 0.054 0.000 0.967 213 D HN 0.184 nan 8.370 nan 0.000 0.464 214 M N 0.534 120.180 119.600 0.076 0.000 2.080 214 M HA -0.104 4.376 4.480 0.001 0.000 0.260 214 M C 2.307 178.643 176.300 0.061 0.000 1.068 214 M CA 0.993 56.347 55.300 0.089 0.000 1.109 214 M CB -1.165 31.498 32.600 0.105 0.000 1.342 214 M HN -0.025 nan 8.290 nan 0.000 0.405 215 A N -0.520 122.321 122.820 0.036 0.000 1.877 215 A HA -0.235 4.086 4.320 0.001 0.000 0.216 215 A C 2.114 179.713 177.584 0.025 0.000 1.186 215 A CA 2.047 54.096 52.037 0.019 0.000 0.620 215 A CB -0.772 18.224 19.000 -0.006 0.000 0.822 215 A HN 0.506 nan 8.150 nan 0.000 0.443 216 Q N -0.588 119.228 119.800 0.026 0.000 2.084 216 Q HA -0.147 4.194 4.340 0.001 0.000 0.202 216 Q C 2.048 178.078 176.000 0.049 0.000 0.978 216 Q CA 2.182 58.004 55.803 0.031 0.000 0.844 216 Q CB -0.396 28.357 28.738 0.026 0.000 0.898 216 Q HN 0.673 nan 8.270 nan 0.000 0.426 217 M N -1.068 118.571 119.600 0.065 0.000 2.086 217 M HA -0.202 4.278 4.480 0.001 0.000 0.261 217 M C 1.874 178.226 176.300 0.087 0.000 1.067 217 M CA 1.756 57.108 55.300 0.086 0.000 1.116 217 M CB -0.224 32.442 32.600 0.110 0.000 1.348 217 M HN 0.413 nan 8.290 nan 0.000 0.407 218 C N 0.294 119.638 119.300 0.074 0.000 2.435 218 C HA -0.114 4.346 4.460 0.001 0.000 0.279 218 C C 2.662 177.685 174.990 0.055 0.000 1.321 218 C CA 1.136 60.197 59.018 0.071 0.000 1.752 218 C CB -1.042 26.731 27.740 0.055 0.000 1.959 218 C HN 0.596 nan 8.230 nan 0.000 0.500 219 K N 0.723 121.148 120.400 0.041 0.000 2.062 219 K HA -0.044 4.276 4.320 0.001 0.000 0.205 219 K C 1.888 178.498 176.600 0.016 0.000 1.051 219 K CA 1.121 57.423 56.287 0.026 0.000 0.941 219 K CB -0.202 32.312 32.500 0.024 0.000 0.719 219 K HN 0.410 nan 8.250 nan 0.000 0.440 220 L N 0.681 121.927 121.223 0.037 0.000 2.042 220 L HA -0.195 4.146 4.340 0.001 0.000 0.210 220 L C 2.646 179.458 176.870 -0.097 0.000 1.076 220 L CA 1.447 56.310 54.840 0.037 0.000 0.749 220 L CB -0.590 41.517 42.059 0.080 0.000 0.893 220 L HN 0.297 nan 8.230 nan 0.000 0.432 221 A N -0.098 122.707 122.820 -0.024 0.000 1.898 221 A HA -0.134 4.187 4.320 0.001 0.000 0.216 221 A C 2.529 180.070 177.584 -0.072 0.000 1.181 221 A CA 1.617 53.663 52.037 0.015 0.000 0.620 221 A CB -0.735 18.421 19.000 0.261 0.000 0.819 221 A HN 0.394 nan 8.150 nan 0.000 0.442 222 A N -0.228 122.575 122.820 -0.027 0.000 1.972 222 A HA -0.154 4.167 4.320 0.001 0.000 0.219 222 A C 1.803 179.304 177.584 -0.138 0.000 1.169 222 A CA 1.647 53.667 52.037 -0.029 0.000 0.635 222 A CB -0.426 18.583 19.000 0.015 0.000 0.810 222 A HN 0.640 nan 8.150 nan 0.000 0.446 223 E N -1.817 118.231 120.200 -0.253 0.000 2.478 223 E HA 0.265 4.616 4.350 0.001 0.000 0.194 223 E C 1.122 177.262 176.600 -0.768 0.000 1.045 223 E CA 0.314 56.461 56.400 -0.421 0.000 0.868 223 E CB -0.018 29.461 29.700 -0.367 0.000 0.885 223 E HN 0.733 nan 8.360 nan 0.000 0.505 224 G N 1.575 109.864 108.800 -0.852 0.000 2.157 224 G HA2 -0.227 3.734 3.960 0.001 0.000 0.248 224 G HA3 -0.227 3.734 3.960 0.001 0.000 0.248 224 G C -0.024 174.161 174.900 -1.192 0.000 0.979 224 G CA -0.169 44.224 45.100 -1.178 0.000 0.650 224 G HN 0.329 nan 8.290 nan 0.000 0.529 225 H N 0.437 119.123 119.070 -0.641 0.000 2.640 225 H HA 0.405 4.961 4.556 0.001 0.000 0.220 225 H C 1.327 176.516 175.328 -0.231 0.000 1.852 225 H CA -1.046 54.804 56.048 -0.329 0.000 1.275 225 H CB -0.628 29.032 29.762 -0.170 0.000 1.675 225 H HN 0.299 nan 8.280 nan 0.000 0.523 226 F N 0.846 120.854 119.950 0.097 0.000 2.216 226 F HA -0.140 4.388 4.527 0.001 0.000 0.300 226 F C 2.428 178.269 175.800 0.069 0.000 1.085 226 F CA 0.963 59.002 58.000 0.065 0.000 1.326 226 F CB -0.483 38.540 39.000 0.038 0.000 1.027 226 F HN 0.452 nan 8.300 nan 0.000 0.497 227 A N 0.001 122.952 122.820 0.218 0.000 1.872 227 A HA -0.122 4.198 4.320 0.001 0.000 0.214 227 A C 2.071 179.720 177.584 0.108 0.000 1.187 227 A CA 1.452 53.575 52.037 0.143 0.000 0.614 227 A CB -0.646 18.418 19.000 0.107 0.000 0.826 227 A HN 0.273 nan 8.150 nan 0.000 0.442 228 E N 0.446 120.701 120.200 0.090 0.000 2.058 228 E HA -0.081 4.270 4.350 0.001 0.000 0.194 228 E C 2.210 178.861 176.600 0.085 0.000 0.997 228 E CA 1.469 57.908 56.400 0.064 0.000 0.801 228 E CB -0.582 29.138 29.700 0.033 0.000 0.746 228 E HN 0.557 nan 8.360 nan 0.000 0.450 229 A N 0.838 123.728 122.820 0.116 0.000 1.940 229 A HA -0.257 4.064 4.320 0.001 0.000 0.219 229 A C 2.181 179.846 177.584 0.134 0.000 1.176 229 A CA 2.007 54.123 52.037 0.131 0.000 0.631 229 A CB -0.532 18.573 19.000 0.175 0.000 0.814 229 A HN 0.148 nan 8.150 nan 0.000 0.446 230 R N -0.602 119.983 120.500 0.142 0.000 2.148 230 R HA -0.035 4.306 4.340 0.001 0.000 0.227 230 R C 1.823 178.184 176.300 0.102 0.000 1.103 230 R CA 1.284 57.460 56.100 0.126 0.000 0.983 230 R CB -0.359 30.014 30.300 0.122 0.000 0.874 230 R HN 0.297 nan 8.270 nan 0.000 0.451 231 V N 1.050 121.016 119.914 0.086 0.000 2.287 231 V HA -0.291 3.829 4.120 0.001 0.000 0.248 231 V C 2.224 178.360 176.094 0.071 0.000 1.053 231 V CA 2.026 64.367 62.300 0.068 0.000 1.027 231 V CB -0.353 31.499 31.823 0.049 0.000 0.646 231 V HN 0.333 nan 8.190 nan 0.000 0.447 232 I N 0.088 120.703 120.570 0.075 0.000 2.179 232 I HA -0.264 3.906 4.170 0.001 0.000 0.242 232 I C 2.483 178.654 176.117 0.091 0.000 1.088 232 I CA 1.930 63.274 61.300 0.074 0.000 1.357 232 I CB -0.647 37.399 38.000 0.076 0.000 1.051 232 I HN 0.398 nan 8.210 nan 0.000 0.409 233 N N 0.607 119.381 118.700 0.123 0.000 2.104 233 N HA -0.261 4.480 4.740 0.001 0.000 0.190 233 N C 1.943 177.527 175.510 0.123 0.000 1.024 233 N CA 1.526 54.674 53.050 0.163 0.000 0.853 233 N CB 0.037 38.635 38.487 0.185 0.000 1.008 233 N HN 0.460 nan 8.380 nan 0.000 0.424 234 Q N 0.125 119.993 119.800 0.112 0.000 2.124 234 Q HA -0.167 4.173 4.340 0.001 0.000 0.202 234 Q C 2.120 178.219 176.000 0.165 0.000 0.977 234 Q CA 1.476 57.350 55.803 0.118 0.000 0.850 234 Q CB -0.031 28.773 28.738 0.110 0.000 0.901 234 Q HN 0.469 nan 8.270 nan 0.000 0.429 235 R N 0.070 120.655 120.500 0.141 0.000 2.148 235 R HA -0.054 4.286 4.340 0.001 0.000 0.223 235 R C 1.566 177.954 176.300 0.145 0.000 1.088 235 R CA 1.055 57.269 56.100 0.190 0.000 0.985 235 R CB -0.173 30.167 30.300 0.067 0.000 0.880 235 R HN 0.197 nan 8.270 nan 0.000 0.451 236 L N -0.044 121.164 121.223 -0.024 0.000 2.446 236 L HA 0.120 4.461 4.340 0.001 0.000 0.219 236 L C 2.203 178.760 176.870 -0.521 0.000 1.116 236 L CA -0.067 54.612 54.840 -0.269 0.000 0.844 236 L CB -0.203 41.647 42.059 -0.349 0.000 0.970 236 L HN 0.217 nan 8.230 nan 0.000 0.457 237 M N 1.347 120.803 119.600 -0.240 0.000 2.073 237 M HA -0.124 4.356 4.480 0.001 0.000 0.258 237 M C -0.653 175.599 176.300 -0.081 0.000 1.070 237 M CA 2.319 57.571 55.300 -0.080 0.000 1.103 237 M CB -1.282 31.339 32.600 0.035 0.000 1.321 237 M HN -0.089 nan 8.290 nan 0.000 0.405 238 P HA -0.177 nan 4.420 nan 0.000 0.215 238 P C 1.687 178.957 177.300 -0.050 0.000 1.157 238 P CA 1.129 64.139 63.100 -0.151 0.000 0.874 238 P CB -0.191 31.320 31.700 -0.316 0.000 0.790 239 L N -1.262 119.918 121.223 -0.071 0.000 2.017 239 L HA -0.180 4.160 4.340 0.001 0.000 0.208 239 L C 2.358 179.284 176.870 0.093 0.000 1.073 239 L CA 1.971 56.802 54.840 -0.014 0.000 0.745 239 L CB -1.698 40.330 42.059 -0.052 0.000 0.894 239 L HN 0.100 nan 8.230 nan 0.000 0.432 240 H N -0.390 118.745 119.070 0.107 0.000 2.357 240 H HA -0.172 4.384 4.556 0.001 0.000 0.296 240 H C 2.067 177.541 175.328 0.244 0.000 1.108 240 H CA 1.982 58.131 56.048 0.170 0.000 1.273 240 H CB -0.635 29.191 29.762 0.107 0.000 1.367 240 H HN 0.521 nan 8.280 nan 0.000 0.498 241 N N 0.231 119.096 118.700 0.275 0.000 2.197 241 N HA -0.073 4.668 4.740 0.001 0.000 0.184 241 N C 1.708 177.359 175.510 0.234 0.000 1.030 241 N CA 0.533 53.721 53.050 0.230 0.000 0.851 241 N CB 0.204 38.762 38.487 0.118 0.000 1.003 241 N HN 0.073 nan 8.380 nan 0.000 0.430 242 K N 1.121 121.595 120.400 0.123 0.000 2.365 242 K HA 0.053 4.373 4.320 0.001 0.000 0.199 242 K C 1.500 178.105 176.600 0.007 0.000 1.045 242 K CA 0.370 56.694 56.287 0.062 0.000 0.962 242 K CB -0.308 32.205 32.500 0.021 0.000 0.759 242 K HN 0.313 nan 8.250 nan 0.000 0.469 243 L N -0.037 121.168 121.223 -0.030 0.000 2.642 243 L HA -0.061 4.280 4.340 0.001 0.000 0.236 243 L C 0.689 177.136 176.870 -0.705 0.000 1.169 243 L CA 0.799 55.456 54.840 -0.306 0.000 0.851 243 L CB -0.311 41.543 42.059 -0.341 0.000 0.968 243 L HN 0.028 nan 8.230 nan 0.000 0.453 244 F N -3.440 116.533 119.950 0.038 0.000 2.735 244 F HA 0.137 4.665 4.527 0.001 0.000 0.308 244 F C 1.508 177.316 175.800 0.013 0.000 1.112 244 F CA -0.122 57.894 58.000 0.027 0.000 1.235 244 F CB 0.003 39.020 39.000 0.029 0.000 1.027 244 F HN -0.298 nan 8.300 nan 0.000 0.528 245 V N 0.116 120.076 119.914 0.077 0.000 2.490 245 V HA -0.129 3.991 4.120 0.001 0.000 0.250 245 V C 0.866 176.970 176.094 0.016 0.000 1.061 245 V CA 1.887 64.212 62.300 0.041 0.000 1.064 245 V CB -0.072 31.751 31.823 -0.000 0.000 0.670 245 V HN 0.271 nan 8.190 nan 0.000 0.461 246 E N -0.682 119.515 120.200 -0.005 0.000 2.320 246 E HA 0.394 4.745 4.350 0.001 0.000 0.264 246 E C -2.688 173.916 176.600 0.007 0.000 0.923 246 E CA -2.452 53.944 56.400 -0.008 0.000 0.796 246 E CB 1.522 31.199 29.700 -0.038 0.000 1.262 246 E HN 0.083 nan 8.360 nan 0.000 0.428 247 P HA -0.096 nan 4.420 nan 0.000 0.263 247 P C -0.668 176.638 177.300 0.010 0.000 1.195 247 P CA 0.252 63.376 63.100 0.039 0.000 0.762 247 P CB 0.258 31.974 31.700 0.026 0.000 0.799 248 N N 5.023 123.741 118.700 0.030 0.000 2.412 248 N HA -0.019 4.722 4.740 0.001 0.000 0.258 248 N C -1.590 173.924 175.510 0.008 0.000 1.236 248 N CA -0.860 52.169 53.050 -0.036 0.000 0.882 248 N CB 0.499 39.015 38.487 0.049 0.000 1.066 248 N HN 0.263 nan 8.380 nan 0.000 0.465 249 P HA 0.190 nan 4.420 nan 0.000 0.254 249 P C 1.034 178.315 177.300 -0.030 0.000 1.620 249 P CA -0.062 63.013 63.100 -0.042 0.000 1.050 249 P CB 0.065 31.754 31.700 -0.018 0.000 1.539 250 I N 1.186 121.741 120.570 -0.026 0.000 2.099 250 I HA -0.171 4.000 4.170 0.001 0.000 0.239 250 I C -0.552 175.580 176.117 0.026 0.000 1.066 250 I CA 1.776 63.075 61.300 -0.000 0.000 1.324 250 I CB -2.022 35.972 38.000 -0.011 0.000 1.037 250 I HN 0.066 nan 8.210 nan 0.000 0.401 251 P HA -0.141 nan 4.420 nan 0.000 0.216 251 P C 1.998 179.350 177.300 0.086 0.000 1.153 251 P CA 1.086 64.202 63.100 0.027 0.000 0.848 251 P CB 0.044 31.701 31.700 -0.071 0.000 0.787 252 V N -0.187 119.716 119.914 -0.019 0.000 2.515 252 V HA -0.209 3.911 4.120 0.001 0.000 0.250 252 V C 2.088 178.187 176.094 0.009 0.000 1.058 252 V CA 1.872 64.163 62.300 -0.015 0.000 1.064 252 V CB -0.766 31.017 31.823 -0.067 0.000 0.675 252 V HN 0.043 nan 8.190 nan 0.000 0.461 253 K N -1.525 118.890 120.400 0.026 0.000 2.103 253 K HA -0.193 4.128 4.320 0.001 0.000 0.204 253 K C 1.823 178.436 176.600 0.023 0.000 1.052 253 K CA 1.736 58.031 56.287 0.014 0.000 0.945 253 K CB -0.295 32.219 32.500 0.024 0.000 0.722 253 K HN 0.678 nan 8.250 nan 0.000 0.443 254 W N 1.712 122.980 121.300 -0.053 0.000 2.354 254 W HA -0.256 4.405 4.660 0.001 0.000 0.315 254 W C 2.135 178.624 176.519 -0.051 0.000 1.206 254 W CA 2.330 59.646 57.345 -0.048 0.000 1.290 254 W CB -0.496 28.936 29.460 -0.045 0.000 1.152 254 W HN 0.085 nan 8.180 nan 0.000 0.489 255 A N 0.064 122.884 122.820 -0.000 0.000 1.896 255 A HA -0.365 3.956 4.320 0.001 0.000 0.220 255 A C 2.005 179.408 177.584 -0.303 0.000 1.206 255 A CA 2.490 54.414 52.037 -0.188 0.000 0.647 255 A CB -1.655 17.354 19.000 0.015 0.000 0.828 255 A HN 0.490 nan 8.150 nan 0.000 0.455 256 C N -0.985 118.191 119.300 -0.206 0.000 2.425 256 C HA -0.061 4.399 4.460 0.001 0.000 0.277 256 C C 2.724 177.553 174.990 -0.269 0.000 1.280 256 C CA 1.282 60.171 59.018 -0.214 0.000 1.744 256 C CB -0.960 26.697 27.740 -0.138 0.000 1.989 256 C HN 0.700 nan 8.230 nan 0.000 0.491 257 K N 0.927 121.137 120.400 -0.315 0.000 2.057 257 K HA -0.173 4.147 4.320 0.001 0.000 0.206 257 K C 1.990 178.340 176.600 -0.417 0.000 1.050 257 K CA 1.608 57.701 56.287 -0.324 0.000 0.935 257 K CB -0.244 32.074 32.500 -0.303 0.000 0.715 257 K HN 0.304 nan 8.250 nan 0.000 0.439 258 E N 1.069 120.865 120.200 -0.674 0.000 2.118 258 E HA -0.135 4.216 4.350 0.001 0.000 0.195 258 E C 1.813 178.193 176.600 -0.367 0.000 0.992 258 E CA 1.189 57.203 56.400 -0.643 0.000 0.804 258 E CB -0.142 28.921 29.700 -1.060 0.000 0.741 258 E HN 0.350 nan 8.360 nan 0.000 0.458 259 L N -1.473 119.554 121.223 -0.328 0.000 2.554 259 L HA 0.170 4.511 4.340 0.001 0.000 0.226 259 L C 1.459 178.200 176.870 -0.216 0.000 1.137 259 L CA 0.436 55.130 54.840 -0.244 0.000 0.863 259 L CB -0.184 41.726 42.059 -0.249 0.000 0.985 259 L HN 0.392 nan 8.230 nan 0.000 0.451 260 G N 0.097 108.766 108.800 -0.218 0.000 2.136 260 G HA2 -0.284 3.677 3.960 0.001 0.000 0.242 260 G HA3 -0.284 3.677 3.960 0.001 0.000 0.242 260 G C 0.707 175.502 174.900 -0.174 0.000 0.989 260 G CA 0.301 45.298 45.100 -0.173 0.000 0.682 260 G HN 0.332 nan 8.290 nan 0.000 0.522 261 L N -0.524 120.570 121.223 -0.215 0.000 2.341 261 L HA 0.323 4.663 4.340 0.001 0.000 0.214 261 L C 1.384 178.166 176.870 -0.147 0.000 1.115 261 L CA 1.156 55.864 54.840 -0.220 0.000 0.820 261 L CB 0.128 41.990 42.059 -0.329 0.000 0.944 261 L HN 0.519 nan 8.230 nan 0.000 0.452 262 V N -5.576 114.258 119.914 -0.134 0.000 2.925 262 V HA 0.699 4.820 4.120 0.001 0.000 0.311 262 V C 0.623 176.663 176.094 -0.090 0.000 1.104 262 V CA -0.437 61.807 62.300 -0.093 0.000 0.954 262 V CB 1.567 33.343 31.823 -0.079 0.000 1.022 262 V HN -0.078 nan 8.190 nan 0.000 0.427 263 A N 2.785 125.568 122.820 -0.063 0.000 1.898 263 A HA 0.276 4.596 4.320 0.001 0.000 0.216 263 A C 1.357 178.910 177.584 -0.052 0.000 1.181 263 A CA 1.930 53.935 52.037 -0.054 0.000 0.620 263 A CB -0.504 18.475 19.000 -0.036 0.000 0.819 263 A HN 1.773 nan 8.150 nan 0.000 0.442 264 T N -2.926 111.602 114.554 -0.042 0.000 2.901 264 T HA 0.473 4.823 4.350 0.001 0.000 0.293 264 T C -0.586 174.098 174.700 -0.026 0.000 1.084 264 T CA 0.046 62.128 62.100 -0.029 0.000 1.008 264 T CB 1.896 70.758 68.868 -0.009 0.000 1.170 264 T HN 0.189 nan 8.240 nan 0.000 0.509 265 D N 0.013 120.413 120.400 -0.001 0.000 2.463 265 D HA 0.151 4.792 4.640 0.001 0.000 0.224 265 D C 0.179 176.502 176.300 0.039 0.000 1.174 265 D CA -0.291 53.723 54.000 0.023 0.000 0.829 265 D CB -0.583 40.264 40.800 0.078 0.000 0.993 265 D HN 0.529 nan 8.370 nan 0.000 0.497 266 T N 0.996 115.564 114.554 0.023 0.000 2.934 266 T HA 0.318 4.669 4.350 0.001 0.000 0.306 266 T C 0.379 175.088 174.700 0.015 0.000 1.042 266 T CA 0.124 62.235 62.100 0.019 0.000 1.145 266 T CB 0.737 69.613 68.868 0.012 0.000 0.982 266 T HN 0.092 nan 8.240 nan 0.000 0.544 267 L N 2.048 123.279 121.223 0.014 0.000 2.257 267 L HA 0.631 4.972 4.340 0.001 0.000 0.257 267 L C 0.378 177.251 176.870 0.005 0.000 1.033 267 L CA -1.261 53.584 54.840 0.008 0.000 0.835 267 L CB 1.498 43.562 42.059 0.008 0.000 1.398 267 L HN 0.404 nan 8.230 nan 0.000 0.429 268 R N 0.449 120.950 120.500 0.002 0.000 2.474 268 R HA 0.586 4.927 4.340 0.001 0.000 0.295 268 R C -1.036 175.261 176.300 -0.005 0.000 0.980 268 R CA -0.921 55.179 56.100 -0.000 0.000 0.934 268 R CB 1.238 31.538 30.300 0.001 0.000 1.101 268 R HN 0.404 nan 8.270 nan 0.000 0.469 269 L N 4.125 125.344 121.223 -0.007 0.000 2.514 269 L HA 0.019 4.360 4.340 0.001 0.000 0.280 269 L C -0.937 175.921 176.870 -0.020 0.000 1.223 269 L CA -0.770 54.062 54.840 -0.013 0.000 0.864 269 L CB 0.362 42.414 42.059 -0.012 0.000 1.118 269 L HN 0.493 nan 8.230 nan 0.000 0.494 270 P HA 0.046 nan 4.420 nan 0.000 0.255 270 P C -0.117 177.171 177.300 -0.020 0.000 1.301 270 P CA 0.103 63.187 63.100 -0.026 0.000 0.817 270 P CB 0.360 32.037 31.700 -0.037 0.000 1.259 271 M N 1.097 120.688 119.600 -0.016 0.000 2.228 271 M HA 0.184 4.664 4.480 0.001 0.000 0.351 271 M C 0.905 177.200 176.300 -0.008 0.000 1.233 271 M CA 0.498 55.792 55.300 -0.011 0.000 1.129 271 M CB 0.523 33.119 32.600 -0.006 0.000 1.604 271 M HN -0.013 nan 8.290 nan 0.000 0.457 272 T N 0.966 115.515 114.554 -0.008 0.000 2.930 272 T HA 0.762 5.112 4.350 0.001 0.000 0.290 272 T C -2.715 171.981 174.700 -0.006 0.000 1.052 272 T CA -2.015 60.080 62.100 -0.008 0.000 1.017 272 T CB 1.334 70.195 68.868 -0.013 0.000 1.137 272 T HN 0.311 nan 8.240 nan 0.000 0.511 273 P HA 0.169 nan 4.420 nan 0.000 0.266 273 P C 0.083 177.367 177.300 -0.028 0.000 1.193 273 P CA -0.466 62.634 63.100 -0.000 0.000 0.770 273 P CB 0.236 31.939 31.700 0.004 0.000 0.836 274 I N 1.881 122.427 120.570 -0.041 0.000 2.775 274 I HA -0.037 4.133 4.170 0.001 0.000 0.290 274 I C 0.979 177.009 176.117 -0.144 0.000 1.203 274 I CA 0.255 61.483 61.300 -0.119 0.000 1.433 274 I CB 0.490 38.357 38.000 -0.221 0.000 1.354 274 I HN 0.467 nan 8.210 nan 0.000 0.579 275 T N 2.255 116.725 114.554 -0.139 0.000 2.766 275 T HA 0.081 4.431 4.350 0.001 0.000 0.295 275 T C 0.845 175.435 174.700 -0.184 0.000 1.024 275 T CA -0.485 61.539 62.100 -0.128 0.000 1.018 275 T CB 0.834 69.645 68.868 -0.096 0.000 1.002 275 T HN 0.598 nan 8.240 nan 0.000 0.532 276 D N 0.290 120.604 120.400 -0.143 0.000 2.178 276 D HA -0.076 4.564 4.640 0.001 0.000 0.201 276 D C 2.240 178.438 176.300 -0.170 0.000 0.980 276 D CA 1.485 55.391 54.000 -0.156 0.000 0.842 276 D CB -0.520 40.223 40.800 -0.095 0.000 0.948 276 D HN 0.625 nan 8.370 nan 0.000 0.472 277 S N -0.275 115.344 115.700 -0.135 0.000 2.387 277 S HA -0.046 4.424 4.470 0.001 0.000 0.226 277 S C 2.112 176.619 174.600 -0.155 0.000 1.026 277 S CA 1.559 59.688 58.200 -0.118 0.000 0.972 277 S CB -0.392 62.760 63.200 -0.081 0.000 0.814 277 S HN 0.266 nan 8.310 nan 0.000 0.477 278 G N 1.358 110.043 108.800 -0.191 0.000 2.418 278 G HA2 -0.163 3.797 3.960 0.001 0.000 0.217 278 G HA3 -0.163 3.797 3.960 0.001 0.000 0.217 278 G C 1.611 176.276 174.900 -0.391 0.000 1.158 278 G CA 0.518 45.479 45.100 -0.232 0.000 0.771 278 G HN 0.523 nan 8.290 nan 0.000 0.545 279 R N 0.035 120.177 120.500 -0.596 0.000 2.119 279 R HA -0.113 4.227 4.340 0.001 0.000 0.246 279 R C 2.548 178.513 176.300 -0.557 0.000 1.146 279 R CA 1.624 57.119 56.100 -1.008 0.000 0.962 279 R CB -0.110 29.705 30.300 -0.808 0.000 0.863 279 R HN 0.274 nan 8.270 nan 0.000 0.442 280 E N -0.517 119.513 120.200 -0.284 0.000 2.072 280 E HA -0.077 4.273 4.350 0.001 0.000 0.190 280 E C 2.084 178.636 176.600 -0.079 0.000 0.982 280 E CA 1.415 57.738 56.400 -0.127 0.000 0.803 280 E CB -0.349 29.299 29.700 -0.086 0.000 0.755 280 E HN 0.326 nan 8.360 nan 0.000 0.453 281 T N 1.393 115.889 114.554 -0.096 0.000 2.684 281 T HA -0.114 4.236 4.350 0.001 0.000 0.267 281 T C 2.171 176.854 174.700 -0.027 0.000 1.036 281 T CA 1.512 63.580 62.100 -0.055 0.000 1.148 281 T CB -0.337 68.494 68.868 -0.061 0.000 0.863 281 T HN -0.032 nan 8.240 nan 0.000 0.436 282 V N 1.106 120.987 119.914 -0.055 0.000 2.379 282 V HA -0.086 4.035 4.120 0.001 0.000 0.245 282 V C 2.646 178.849 176.094 0.182 0.000 1.044 282 V CA 1.457 63.793 62.300 0.059 0.000 1.036 282 V CB -0.600 31.282 31.823 0.097 0.000 0.664 282 V HN 0.326 nan 8.190 nan 0.000 0.453 283 R N 0.169 120.794 120.500 0.209 0.000 2.091 283 R HA -0.182 4.158 4.340 0.001 0.000 0.238 283 R C 2.330 178.711 176.300 0.136 0.000 1.136 283 R CA 1.664 57.920 56.100 0.260 0.000 0.959 283 R CB -0.437 30.025 30.300 0.270 0.000 0.856 283 R HN 0.507 nan 8.270 nan 0.000 0.437 284 A N 0.553 123.423 122.820 0.083 0.000 1.902 284 A HA -0.134 4.187 4.320 0.001 0.000 0.217 284 A C 2.307 179.942 177.584 0.085 0.000 1.181 284 A CA 1.750 53.829 52.037 0.071 0.000 0.623 284 A CB -0.678 18.347 19.000 0.041 0.000 0.818 284 A HN 0.523 nan 8.150 nan 0.000 0.443 285 A N -0.231 122.628 122.820 0.065 0.000 1.898 285 A HA -0.012 4.309 4.320 0.001 0.000 0.216 285 A C 2.153 179.786 177.584 0.082 0.000 1.181 285 A CA 1.406 53.473 52.037 0.049 0.000 0.620 285 A CB -0.624 18.388 19.000 0.020 0.000 0.819 285 A HN 0.471 nan 8.150 nan 0.000 0.442 286 L N -0.638 120.638 121.223 0.089 0.000 2.042 286 L HA -0.247 4.094 4.340 0.001 0.000 0.210 286 L C 2.629 179.541 176.870 0.071 0.000 1.076 286 L CA 1.847 56.731 54.840 0.074 0.000 0.749 286 L CB -0.463 41.640 42.059 0.073 0.000 0.893 286 L HN 0.375 nan 8.230 nan 0.000 0.432 287 K N -1.334 119.116 120.400 0.084 0.000 2.062 287 K HA -0.183 4.138 4.320 0.001 0.000 0.205 287 K C 2.200 178.846 176.600 0.077 0.000 1.051 287 K CA 0.887 57.215 56.287 0.067 0.000 0.941 287 K CB -0.312 32.225 32.500 0.063 0.000 0.719 287 K HN 0.325 nan 8.250 nan 0.000 0.440 288 H N 0.761 119.837 119.070 0.011 0.000 2.422 288 H HA -0.056 4.501 4.556 0.001 0.000 0.298 288 H C 1.494 176.820 175.328 -0.002 0.000 1.098 288 H CA 1.592 57.643 56.048 0.005 0.000 1.315 288 H CB 0.207 29.972 29.762 0.005 0.000 1.382 288 H HN 0.187 nan 8.280 nan 0.000 0.523 289 A N -0.218 122.695 122.820 0.155 0.000 2.206 289 A HA 0.169 4.490 4.320 0.001 0.000 0.211 289 A C 1.931 179.535 177.584 0.033 0.000 1.158 289 A CA 1.095 53.183 52.037 0.086 0.000 0.761 289 A CB -0.557 18.478 19.000 0.059 0.000 0.801 289 A HN 0.624 nan 8.150 nan 0.000 0.473 290 G N -1.311 107.498 108.800 0.016 0.000 2.147 290 G HA2 -0.249 3.711 3.960 0.001 0.000 0.244 290 G HA3 -0.249 3.711 3.960 0.001 0.000 0.244 290 G C 0.589 175.493 174.900 0.007 0.000 1.005 290 G CA 0.560 45.660 45.100 0.000 0.000 0.713 290 G HN 0.482 nan 8.290 nan 0.000 0.515 291 L N -1.376 119.854 121.223 0.013 0.000 2.463 291 L HA 0.453 4.794 4.340 0.001 0.000 0.219 291 L C 1.682 178.543 176.870 -0.014 0.000 1.088 291 L CA 0.262 55.102 54.840 0.001 0.000 0.849 291 L CB 0.021 42.082 42.059 0.003 0.000 1.012 291 L HN 0.250 nan 8.230 nan 0.000 0.468 292 L N 0.000 121.221 121.223 -0.004 0.000 2.949 292 L HA 0.000 4.340 4.340 0.001 0.000 0.249 292 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 292 L CB 0.000 42.062 42.059 0.006 0.000 0.961 292 L HN 0.000 nan 8.230 nan 0.000 0.502