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 2v03_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSTLEQTIGN TPLVKLQRMG PDNGSEVWLK LEGNNPAGSV XDRAALSMIV DATA SEQUENCE EAEKRGEIKP GDVLIEATSG NTGIALAMIA ALKGYRMKLL MPDNMSQERR DATA SEQUENCE AAMRAYGAEL ILVTKEQGME GARDLALEMA NRGEGKLLDQ FNNPDNPYAH DATA SEQUENCE YTTTGPEIWQ QTGGRITHFV SSMGTTGTIT GVSRFMREQS KPVTIVGLQP DATA SEQUENCE EEGSSIPGIR RWPTEYLPGI FNASLVDEVL DIHQRDAENT MRELAVREGI DATA SEQUENCE FCGVSSGGAV AGALRVAAAN PDAVVVAIIC DRGDRYLSTG VFGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 S N -0.632 115.072 115.700 0.005 0.000 2.370 2 S HA 0.138 4.611 4.470 0.006 0.000 0.214 2 S C 1.110 175.715 174.600 0.008 0.000 1.033 2 S CA 1.272 59.475 58.200 0.006 0.000 0.941 2 S CB 0.666 63.868 63.200 0.004 0.000 0.886 2 S HN 0.337 nan 8.310 nan 0.000 0.521 3 T N -0.572 113.988 114.554 0.009 0.000 2.773 3 T HA 0.538 4.892 4.350 0.006 0.000 0.278 3 T C 0.648 175.356 174.700 0.013 0.000 1.011 3 T CA -0.394 61.713 62.100 0.012 0.000 1.014 3 T CB 1.108 69.984 68.868 0.014 0.000 1.293 3 T HN 0.158 nan 8.240 nan 0.000 0.554 4 L N 1.447 122.681 121.223 0.018 0.000 2.129 4 L HA -0.010 4.334 4.340 0.006 0.000 0.212 4 L C 2.187 179.065 176.870 0.012 0.000 1.087 4 L CA 2.072 56.924 54.840 0.020 0.000 0.757 4 L CB -0.640 41.436 42.059 0.029 0.000 0.896 4 L HN 0.725 nan 8.230 nan 0.000 0.434 5 E N -0.806 119.400 120.200 0.009 0.000 2.130 5 E HA -0.272 4.082 4.350 0.006 0.000 0.196 5 E C 2.047 178.645 176.600 -0.004 0.000 0.998 5 E CA 1.368 57.769 56.400 0.002 0.000 0.806 5 E CB -0.156 29.546 29.700 0.004 0.000 0.738 5 E HN 0.520 nan 8.360 nan 0.000 0.459 6 Q N -0.809 118.991 119.800 -0.001 0.000 2.482 6 Q HA -0.007 4.336 4.340 0.006 0.000 0.209 6 Q C 1.593 177.590 176.000 -0.004 0.000 0.961 6 Q CA 1.309 57.108 55.803 -0.005 0.000 0.945 6 Q CB 0.049 28.785 28.738 -0.003 0.000 1.012 6 Q HN 0.392 nan 8.270 nan 0.000 0.515 7 T N -3.312 111.243 114.554 0.002 0.000 3.107 7 T HA 0.242 4.596 4.350 0.006 0.000 0.249 7 T C 0.581 175.284 174.700 0.005 0.000 1.096 7 T CA -0.206 61.898 62.100 0.007 0.000 1.012 7 T CB 0.039 68.916 68.868 0.016 0.000 0.977 7 T HN 0.035 nan 8.240 nan 0.000 0.527 8 I N 2.388 122.956 120.570 -0.005 0.000 2.474 8 I HA 0.517 4.691 4.170 0.006 0.000 0.287 8 I C 1.389 177.493 176.117 -0.021 0.000 1.048 8 I CA 0.357 61.650 61.300 -0.012 0.000 1.383 8 I CB 0.450 38.437 38.000 -0.023 0.000 1.412 8 I HN 0.564 nan 8.210 nan 0.000 0.531 9 G N 5.202 113.993 108.800 -0.015 0.000 2.693 9 G HA2 -0.285 3.678 3.960 0.006 0.000 0.226 9 G HA3 -0.285 3.678 3.960 0.006 0.000 0.226 9 G C 0.156 175.050 174.900 -0.011 0.000 1.354 9 G CA -0.250 44.837 45.100 -0.021 0.000 0.873 9 G HN 0.810 nan 8.290 nan 0.000 0.562 10 N N -0.237 118.451 118.700 -0.020 0.000 2.716 10 N HA -0.201 4.542 4.740 0.006 0.000 0.250 10 N C 0.881 176.397 175.510 0.009 0.000 1.033 10 N CA 2.143 55.186 53.050 -0.013 0.000 0.727 10 N CB -1.572 36.904 38.487 -0.017 0.000 0.950 10 N HN 1.712 nan 8.380 nan 0.000 0.541 11 T N -2.199 112.368 114.554 0.022 0.000 2.868 11 T HA 0.483 4.837 4.350 0.006 0.000 0.292 11 T C -2.270 172.461 174.700 0.051 0.000 1.028 11 T CA -1.376 60.749 62.100 0.041 0.000 1.059 11 T CB 1.681 70.583 68.868 0.056 0.000 0.991 11 T HN -0.109 nan 8.240 nan 0.000 0.531 12 P HA 0.342 nan 4.420 nan 0.000 0.269 12 P C -1.011 176.353 177.300 0.108 0.000 1.215 12 P CA -0.618 62.529 63.100 0.078 0.000 0.780 12 P CB 0.319 32.067 31.700 0.081 0.000 0.898 13 L N 3.386 124.691 121.223 0.135 0.000 2.342 13 L HA 0.575 4.919 4.340 0.006 0.000 0.276 13 L C -1.125 175.963 176.870 0.363 0.000 0.997 13 L CA -0.611 54.358 54.840 0.215 0.000 0.838 13 L CB 1.538 43.678 42.059 0.136 0.000 1.224 13 L HN 0.126 nan 8.230 nan 0.000 0.416 14 V N 5.283 125.405 119.914 0.347 0.000 2.680 14 V HA 0.551 4.675 4.120 0.006 0.000 0.309 14 V C -0.551 175.560 176.094 0.028 0.000 1.052 14 V CA -0.713 61.722 62.300 0.225 0.000 0.908 14 V CB 1.959 33.842 31.823 0.100 0.000 1.001 14 V HN 0.848 nan 8.190 nan 0.000 0.431 15 K N 5.262 125.427 120.400 -0.391 0.000 2.174 15 K HA 0.522 4.846 4.320 0.006 0.000 0.275 15 K C -0.545 175.808 176.600 -0.411 0.000 1.015 15 K CA -0.637 55.142 56.287 -0.846 0.000 0.933 15 K CB 1.059 32.695 32.500 -1.440 0.000 1.025 15 K HN 0.785 nan 8.250 nan 0.000 0.463 16 L N 4.425 125.442 121.223 -0.343 0.000 2.499 16 L HA -0.053 4.290 4.340 0.006 0.000 0.273 16 L C 1.287 178.038 176.870 -0.198 0.000 1.195 16 L CA 0.070 54.790 54.840 -0.201 0.000 0.882 16 L CB 0.709 42.678 42.059 -0.150 0.000 1.133 16 L HN 0.719 nan 8.230 nan 0.000 0.483 17 Q N 2.509 122.230 119.800 -0.131 0.000 2.392 17 Q HA 0.109 4.452 4.340 0.006 0.000 0.219 17 Q C 1.384 177.338 176.000 -0.076 0.000 0.895 17 Q CA 0.731 56.469 55.803 -0.108 0.000 0.929 17 Q CB 0.829 29.517 28.738 -0.084 0.000 1.077 17 Q HN 0.655 nan 8.270 nan 0.000 0.532 18 R N -1.086 119.376 120.500 -0.063 0.000 2.350 18 R HA 0.331 4.674 4.340 0.006 0.000 0.199 18 R C 2.018 178.292 176.300 -0.043 0.000 0.876 18 R CA 0.066 56.139 56.100 -0.045 0.000 1.062 18 R CB 0.225 30.506 30.300 -0.032 0.000 1.263 18 R HN 0.069 nan 8.270 nan 0.000 0.641 19 M N 1.247 120.819 119.600 -0.046 0.000 2.419 19 M HA 0.084 4.567 4.480 0.006 0.000 0.264 19 M C 1.209 177.481 176.300 -0.047 0.000 1.082 19 M CA 0.571 55.847 55.300 -0.041 0.000 1.119 19 M CB -0.039 32.539 32.600 -0.036 0.000 1.398 19 M HN 0.105 nan 8.290 nan 0.000 0.453 20 G N 2.165 110.928 108.800 -0.062 0.000 2.630 20 G HA2 0.199 4.162 3.960 0.006 0.000 0.236 20 G HA3 0.199 4.162 3.960 0.006 0.000 0.236 20 G C -2.253 172.621 174.900 -0.043 0.000 1.248 20 G CA -0.880 44.186 45.100 -0.058 0.000 0.844 20 G HN 0.142 nan 8.290 nan 0.000 0.588 21 P HA 0.124 nan 4.420 nan 0.000 0.272 21 P C -0.598 176.686 177.300 -0.026 0.000 1.230 21 P CA -0.213 62.870 63.100 -0.029 0.000 0.788 21 P CB 1.038 32.722 31.700 -0.026 0.000 0.949 22 D N 1.104 121.492 120.400 -0.020 0.000 3.110 22 D HA 0.026 4.670 4.640 0.006 0.000 0.254 22 D C 0.377 176.670 176.300 -0.010 0.000 1.283 22 D CA -0.267 53.723 54.000 -0.017 0.000 0.944 22 D CB -1.098 39.693 40.800 -0.015 0.000 1.066 22 D HN 0.193 nan 8.370 nan 0.000 0.496 23 N N 0.144 118.839 118.700 -0.009 0.000 2.291 23 N HA 0.182 4.925 4.740 0.006 0.000 0.244 23 N C 1.244 176.757 175.510 0.005 0.000 1.216 23 N CA 0.086 53.135 53.050 -0.002 0.000 0.879 23 N CB 0.450 38.935 38.487 -0.004 0.000 1.167 23 N HN 0.196 nan 8.380 nan 0.000 0.515 24 G N -0.455 108.349 108.800 0.006 0.000 2.225 24 G HA2 -0.297 3.667 3.960 0.006 0.000 0.254 24 G HA3 -0.297 3.667 3.960 0.006 0.000 0.254 24 G C 0.060 174.977 174.900 0.028 0.000 0.988 24 G CA 0.350 45.461 45.100 0.018 0.000 0.625 24 G HN 0.451 nan 8.290 nan 0.000 0.527 25 S N 0.698 116.410 115.700 0.020 0.000 2.600 25 S HA 0.526 4.999 4.470 0.006 0.000 0.265 25 S C 0.168 174.786 174.600 0.029 0.000 1.325 25 S CA 0.085 58.304 58.200 0.032 0.000 1.002 25 S CB 1.173 64.377 63.200 0.007 0.000 0.921 25 S HN 0.509 nan 8.310 nan 0.000 0.554 26 E N 0.372 120.615 120.200 0.072 0.000 2.266 26 E HA 0.528 4.882 4.350 0.006 0.000 0.268 26 E C -1.537 175.091 176.600 0.047 0.000 0.879 26 E CA -0.693 55.730 56.400 0.038 0.000 0.762 26 E CB 1.955 31.786 29.700 0.220 0.000 1.199 26 E HN 0.221 nan 8.360 nan 0.000 0.422 27 V N 2.701 122.545 119.914 -0.117 0.000 2.409 27 V HA 0.362 4.485 4.120 0.006 0.000 0.291 27 V C -1.222 174.761 176.094 -0.185 0.000 1.020 27 V CA -0.782 61.489 62.300 -0.048 0.000 0.848 27 V CB 0.564 32.354 31.823 -0.054 0.000 0.990 27 V HN 0.613 nan 8.190 nan 0.000 0.430 28 W N 5.028 126.348 121.300 0.032 0.000 2.632 28 W HA 0.749 5.412 4.660 0.005 0.000 0.328 28 W C -0.574 175.973 176.519 0.045 0.000 1.044 28 W CA -0.543 56.826 57.345 0.040 0.000 1.225 28 W CB 1.555 31.046 29.460 0.052 0.000 1.396 28 W HN 0.296 nan 8.180 nan 0.000 0.499 29 L N 3.541 124.914 121.223 0.249 0.000 2.313 29 L HA 0.437 4.781 4.340 0.006 0.000 0.283 29 L C -0.076 176.903 176.870 0.183 0.000 1.013 29 L CA -1.264 53.672 54.840 0.160 0.000 0.816 29 L CB 1.410 43.520 42.059 0.085 0.000 1.236 29 L HN 0.172 nan 8.230 nan 0.000 0.419 30 K N 4.258 124.757 120.400 0.165 0.000 2.264 30 K HA 0.383 4.706 4.320 0.006 0.000 0.277 30 K C -0.650 176.022 176.600 0.120 0.000 1.067 30 K CA -0.096 56.285 56.287 0.156 0.000 0.900 30 K CB 0.466 33.080 32.500 0.190 0.000 1.124 30 K HN 0.528 nan 8.250 nan 0.000 0.469 31 L N 5.468 126.754 121.223 0.106 0.000 2.387 31 L HA 0.191 4.534 4.340 0.006 0.000 0.267 31 L C 0.745 177.664 176.870 0.081 0.000 1.197 31 L CA -0.305 54.587 54.840 0.087 0.000 1.070 31 L CB 0.417 42.525 42.059 0.082 0.000 1.349 31 L HN 0.637 nan 8.230 nan 0.000 0.422 32 E N 1.791 122.041 120.200 0.083 0.000 2.418 32 E HA -0.065 4.288 4.350 0.006 0.000 0.197 32 E C 1.963 178.607 176.600 0.073 0.000 1.026 32 E CA 0.621 57.071 56.400 0.084 0.000 0.862 32 E CB 0.327 30.087 29.700 0.100 0.000 0.799 32 E HN 0.767 nan 8.360 nan 0.000 0.518 33 G N 1.270 110.111 108.800 0.069 0.000 2.535 33 G HA2 -0.242 3.721 3.960 0.006 0.000 0.218 33 G HA3 -0.242 3.721 3.960 0.006 0.000 0.218 33 G C 1.456 176.397 174.900 0.069 0.000 1.122 33 G CA 0.250 45.392 45.100 0.069 0.000 0.769 33 G HN 0.199 nan 8.290 nan 0.000 0.549 34 N N 0.671 119.410 118.700 0.065 0.000 2.512 34 N HA -0.008 4.736 4.740 0.006 0.000 0.183 34 N C 0.731 176.272 175.510 0.052 0.000 1.073 34 N CA -0.089 52.996 53.050 0.059 0.000 0.911 34 N CB -0.059 38.461 38.487 0.055 0.000 0.964 34 N HN 0.196 nan 8.380 nan 0.000 0.447 35 N N 1.048 119.779 118.700 0.051 0.000 2.374 35 N HA -0.027 4.716 4.740 0.006 0.000 0.241 35 N C -1.574 173.965 175.510 0.048 0.000 1.262 35 N CA -0.598 52.477 53.050 0.042 0.000 0.880 35 N CB 0.498 39.008 38.487 0.038 0.000 1.105 35 N HN 0.100 nan 8.380 nan 0.000 0.438 36 P HA -0.136 nan 4.420 nan 0.000 0.216 36 P C 0.344 177.695 177.300 0.084 0.000 1.150 36 P CA 1.610 64.744 63.100 0.057 0.000 0.843 36 P CB 0.183 31.910 31.700 0.046 0.000 0.787 37 A N -1.345 121.516 122.820 0.070 0.000 2.379 37 A HA 0.537 4.860 4.320 0.006 0.000 0.236 37 A C 1.447 179.086 177.584 0.092 0.000 1.272 37 A CA 0.409 52.509 52.037 0.104 0.000 0.886 37 A CB -0.935 18.087 19.000 0.036 0.000 0.962 37 A HN 0.246 nan 8.150 nan 0.000 0.504 38 G N -0.544 108.303 108.800 0.079 0.000 2.136 38 G HA2 -0.103 3.860 3.960 0.006 0.000 0.242 38 G HA3 -0.103 3.860 3.960 0.006 0.000 0.242 38 G C 0.245 175.191 174.900 0.078 0.000 0.989 38 G CA 0.840 45.989 45.100 0.080 0.000 0.682 38 G HN 2.020 nan 8.290 nan 0.000 0.522 39 S N -2.331 113.411 115.700 0.069 0.000 2.625 39 S HA 0.773 5.247 4.470 0.006 0.000 0.271 39 S C 0.189 174.831 174.600 0.070 0.000 1.161 39 S CA 0.110 58.353 58.200 0.073 0.000 0.820 39 S CB 2.037 65.282 63.200 0.075 0.000 1.137 39 S HN 1.671 nan 8.310 nan 0.000 0.470 43 R N 1.376 121.854 120.500 -0.036 0.000 2.062 43 R HA 0.137 4.480 4.340 0.006 0.000 0.231 43 R C 2.174 178.400 176.300 -0.124 0.000 1.136 43 R CA 1.646 57.678 56.100 -0.114 0.000 0.948 43 R CB -0.266 29.906 30.300 -0.213 0.000 0.845 43 R HN 0.129 nan 8.270 nan 0.000 0.430 44 A N 1.378 124.154 122.820 -0.075 0.000 1.933 44 A HA -0.110 4.214 4.320 0.006 0.000 0.218 44 A C 2.380 179.941 177.584 -0.038 0.000 1.175 44 A CA 1.715 53.729 52.037 -0.038 0.000 0.628 44 A CB -0.605 18.412 19.000 0.027 0.000 0.814 44 A HN 0.420 nan 8.150 nan 0.000 0.444 45 A N -0.418 122.378 122.820 -0.039 0.000 1.877 45 A HA -0.021 4.302 4.320 0.006 0.000 0.216 45 A C 2.145 179.697 177.584 -0.054 0.000 1.186 45 A CA 1.706 53.714 52.037 -0.049 0.000 0.620 45 A CB -0.684 18.284 19.000 -0.054 0.000 0.822 45 A HN 0.711 nan 8.150 nan 0.000 0.443 46 L N -0.133 121.059 121.223 -0.052 0.000 2.012 46 L HA -0.136 4.208 4.340 0.006 0.000 0.210 46 L C 2.621 179.469 176.870 -0.037 0.000 1.073 46 L CA 2.727 57.541 54.840 -0.044 0.000 0.748 46 L CB -0.763 41.269 42.059 -0.044 0.000 0.891 46 L HN 0.350 nan 8.230 nan 0.000 0.431 47 S N -1.159 114.518 115.700 -0.038 0.000 2.368 47 S HA -0.210 4.264 4.470 0.006 0.000 0.225 47 S C 2.042 176.646 174.600 0.007 0.000 1.030 47 S CA 1.638 59.836 58.200 -0.004 0.000 0.999 47 S CB -0.264 62.934 63.200 -0.004 0.000 0.844 47 S HN 0.509 nan 8.310 nan 0.000 0.459 48 M N 0.368 119.959 119.600 -0.016 0.000 2.117 48 M HA -0.069 4.414 4.480 0.006 0.000 0.262 48 M C 2.021 178.284 176.300 -0.062 0.000 1.065 48 M CA 1.558 56.840 55.300 -0.030 0.000 1.114 48 M CB -0.486 32.090 32.600 -0.041 0.000 1.361 48 M HN 0.386 nan 8.290 nan 0.000 0.408 49 I N -0.935 119.583 120.570 -0.087 0.000 2.333 49 I HA -0.194 3.980 4.170 0.006 0.000 0.246 49 I C 2.295 178.363 176.117 -0.081 0.000 1.106 49 I CA 0.705 61.917 61.300 -0.147 0.000 1.411 49 I CB -0.248 37.640 38.000 -0.187 0.000 1.082 49 I HN 0.026 nan 8.210 nan 0.000 0.420 50 V N 0.799 120.696 119.914 -0.027 0.000 2.343 50 V HA -0.233 3.891 4.120 0.006 0.000 0.247 50 V C 2.495 178.598 176.094 0.015 0.000 1.051 50 V CA 1.715 64.020 62.300 0.008 0.000 1.036 50 V CB -0.566 31.267 31.823 0.018 0.000 0.654 50 V HN 0.392 nan 8.190 nan 0.000 0.451 51 E N 0.255 120.465 120.200 0.017 0.000 2.106 51 E HA -0.116 4.238 4.350 0.006 0.000 0.192 51 E C 2.360 178.955 176.600 -0.010 0.000 0.984 51 E CA 1.368 57.778 56.400 0.017 0.000 0.806 51 E CB -0.578 29.137 29.700 0.025 0.000 0.750 51 E HN 0.562 nan 8.360 nan 0.000 0.458 52 A N 1.598 124.400 122.820 -0.030 0.000 1.908 52 A HA -0.233 4.090 4.320 0.006 0.000 0.218 52 A C 2.068 179.642 177.584 -0.018 0.000 1.181 52 A CA 1.634 53.648 52.037 -0.039 0.000 0.627 52 A CB -0.477 18.477 19.000 -0.078 0.000 0.818 52 A HN 0.225 nan 8.150 nan 0.000 0.445 53 E N -0.568 119.629 120.200 -0.005 0.000 2.077 53 E HA -0.223 4.130 4.350 0.006 0.000 0.193 53 E C 2.098 178.716 176.600 0.031 0.000 0.989 53 E CA 1.398 57.821 56.400 0.038 0.000 0.800 53 E CB -0.157 29.583 29.700 0.068 0.000 0.746 53 E HN 0.659 nan 8.360 nan 0.000 0.452 54 K N 1.026 121.440 120.400 0.022 0.000 2.147 54 K HA -0.133 4.190 4.320 0.006 0.000 0.205 54 K C 1.769 178.375 176.600 0.010 0.000 1.049 54 K CA 1.010 57.309 56.287 0.019 0.000 0.936 54 K CB 0.101 32.614 32.500 0.021 0.000 0.722 54 K HN -0.032 nan 8.250 nan 0.000 0.446 55 R N -0.821 119.680 120.500 0.002 0.000 2.313 55 R HA 0.049 4.393 4.340 0.006 0.000 0.199 55 R C 0.872 177.173 176.300 0.003 0.000 0.958 55 R CA 0.554 56.652 56.100 -0.004 0.000 1.047 55 R CB 0.336 30.626 30.300 -0.015 0.000 0.955 55 R HN 0.451 nan 8.270 nan 0.000 0.481 56 G N 1.484 110.291 108.800 0.012 0.000 2.148 56 G HA2 -0.322 3.642 3.960 0.006 0.000 0.254 56 G HA3 -0.322 3.642 3.960 0.006 0.000 0.254 56 G C 0.564 175.476 174.900 0.020 0.000 0.981 56 G CA 0.580 45.691 45.100 0.019 0.000 0.670 56 G HN 0.453 nan 8.290 nan 0.000 0.528 57 E N -0.536 119.672 120.200 0.015 0.000 2.158 57 E HA 0.219 4.573 4.350 0.006 0.000 0.191 57 E C 1.502 178.119 176.600 0.028 0.000 0.982 57 E CA 1.151 57.557 56.400 0.011 0.000 0.823 57 E CB 0.153 29.849 29.700 -0.008 0.000 0.766 57 E HN 0.899 nan 8.360 nan 0.000 0.468 58 I N -2.287 118.312 120.570 0.048 0.000 2.865 58 I HA 0.534 4.708 4.170 0.006 0.000 0.302 58 I C -1.119 175.118 176.117 0.200 0.000 1.140 58 I CA -1.259 60.110 61.300 0.116 0.000 1.021 58 I CB 2.110 40.133 38.000 0.038 0.000 1.233 58 I HN -0.359 nan 8.210 nan 0.000 0.427 59 K N 2.809 123.366 120.400 0.262 0.000 2.469 59 K HA 0.545 4.868 4.320 0.006 0.000 0.254 59 K C -2.898 173.715 176.600 0.022 0.000 0.939 59 K CA -1.973 54.407 56.287 0.156 0.000 0.812 59 K CB 2.014 34.550 32.500 0.060 0.000 1.301 59 K HN 0.342 nan 8.250 nan 0.000 0.433 60 P HA -0.059 nan 4.420 nan 0.000 0.263 60 P C 0.774 177.894 177.300 -0.300 0.000 1.175 60 P CA 1.384 64.118 63.100 -0.610 0.000 0.761 60 P CB 0.300 31.766 31.700 -0.391 0.000 0.794 61 G N 1.784 110.403 108.800 -0.300 0.000 2.254 61 G HA2 -0.181 3.783 3.960 0.006 0.000 0.225 61 G HA3 -0.181 3.783 3.960 0.006 0.000 0.225 61 G C 0.060 174.962 174.900 0.004 0.000 1.003 61 G CA -0.262 44.776 45.100 -0.104 0.000 0.622 61 G HN 0.504 nan 8.290 nan 0.000 0.507 62 D N 0.368 120.823 120.400 0.091 0.000 2.357 62 D HA 0.471 5.114 4.640 0.006 0.000 0.242 62 D C 0.704 177.133 176.300 0.215 0.000 1.153 62 D CA 0.035 54.140 54.000 0.176 0.000 0.918 62 D CB 1.550 42.494 40.800 0.240 0.000 1.181 62 D HN 0.225 nan 8.370 nan 0.000 0.435 63 V N 2.058 122.049 119.914 0.129 0.000 2.439 63 V HA 0.329 4.453 4.120 0.006 0.000 0.282 63 V C 0.303 176.435 176.094 0.064 0.000 1.039 63 V CA -0.599 61.758 62.300 0.095 0.000 0.913 63 V CB 0.854 32.713 31.823 0.059 0.000 0.983 63 V HN 0.246 nan 8.190 nan 0.000 0.460 64 L N 5.813 127.063 121.223 0.046 0.000 2.342 64 L HA 0.696 5.039 4.340 0.006 0.000 0.271 64 L C -0.681 176.193 176.870 0.007 0.000 1.008 64 L CA -0.584 54.252 54.840 -0.006 0.000 0.818 64 L CB 2.110 44.132 42.059 -0.063 0.000 1.296 64 L HN 0.449 nan 8.230 nan 0.000 0.427 65 I N 1.542 122.112 120.570 0.000 0.000 2.582 65 I HA 0.475 4.648 4.170 0.006 0.000 0.292 65 I C -0.893 175.230 176.117 0.011 0.000 1.066 65 I CA -0.472 60.835 61.300 0.011 0.000 1.053 65 I CB 2.454 40.464 38.000 0.016 0.000 1.241 65 I HN 0.527 nan 8.210 nan 0.000 0.421 66 E N 3.943 124.155 120.200 0.020 0.000 2.356 66 E HA 0.723 5.076 4.350 0.006 0.000 0.275 66 E C -1.435 175.193 176.600 0.045 0.000 0.904 66 E CA -0.635 55.783 56.400 0.030 0.000 0.757 66 E CB 2.171 31.883 29.700 0.019 0.000 1.232 66 E HN 0.648 nan 8.360 nan 0.000 0.442 67 A N 2.734 125.595 122.820 0.068 0.000 2.289 67 A HA 0.630 4.953 4.320 0.006 0.000 0.298 67 A C -0.315 177.336 177.584 0.111 0.000 1.208 67 A CA -0.073 52.013 52.037 0.082 0.000 0.845 67 A CB 0.829 19.881 19.000 0.087 0.000 1.125 67 A HN 0.432 nan 8.150 nan 0.000 0.517 68 T N 0.418 115.026 114.554 0.090 0.000 2.909 68 T HA 0.511 4.864 4.350 0.006 0.000 0.299 68 T C 0.501 175.251 174.700 0.083 0.000 1.073 68 T CA 0.168 62.325 62.100 0.095 0.000 0.999 68 T CB 1.168 70.072 68.868 0.059 0.000 1.098 68 T HN 1.066 nan 8.240 nan 0.000 0.477 69 S N 1.687 117.445 115.700 0.096 0.000 2.701 69 S HA 0.611 5.084 4.470 0.006 0.000 0.242 69 S C 0.840 175.469 174.600 0.048 0.000 1.025 69 S CA 0.114 58.355 58.200 0.067 0.000 1.016 69 S CB 0.651 63.896 63.200 0.075 0.000 0.977 69 S HN 1.117 nan 8.310 nan 0.000 0.546 70 G N 1.813 110.641 108.800 0.047 0.000 2.696 70 G HA2 0.243 4.206 3.960 0.006 0.000 0.151 70 G HA3 0.243 4.206 3.960 0.006 0.000 0.151 70 G C -0.369 174.545 174.900 0.024 0.000 1.197 70 G CA -0.417 44.700 45.100 0.029 0.000 1.053 70 G HN 0.047 nan 8.290 nan 0.000 0.546 71 N N 0.433 119.149 118.700 0.028 0.000 2.348 71 N HA -0.078 4.665 4.740 0.006 0.000 0.185 71 N C 2.155 177.677 175.510 0.020 0.000 1.019 71 N CA 1.667 54.734 53.050 0.027 0.000 0.880 71 N CB -0.313 38.201 38.487 0.045 0.000 0.965 71 N HN 0.418 nan 8.380 nan 0.000 0.437 72 T N -0.192 114.371 114.554 0.015 0.000 2.759 72 T HA -0.095 4.258 4.350 0.006 0.000 0.269 72 T C 1.922 176.620 174.700 -0.003 0.000 1.042 72 T CA 1.393 63.492 62.100 -0.002 0.000 1.140 72 T CB -0.570 68.288 68.868 -0.017 0.000 0.864 72 T HN 0.385 nan 8.240 nan 0.000 0.455 73 G N 1.251 110.058 108.800 0.012 0.000 2.418 73 G HA2 -0.133 3.830 3.960 0.006 0.000 0.217 73 G HA3 -0.133 3.830 3.960 0.006 0.000 0.217 73 G C 1.513 176.420 174.900 0.011 0.000 1.158 73 G CA 0.491 45.600 45.100 0.016 0.000 0.771 73 G HN 0.494 nan 8.290 nan 0.000 0.545 74 I N 1.248 121.831 120.570 0.021 0.000 2.202 74 I HA -0.127 4.047 4.170 0.006 0.000 0.242 74 I C 3.317 179.393 176.117 -0.068 0.000 1.091 74 I CA 0.914 62.236 61.300 0.036 0.000 1.368 74 I CB -0.312 37.733 38.000 0.076 0.000 1.058 74 I HN 0.237 nan 8.210 nan 0.000 0.410 75 A N 1.091 123.877 122.820 -0.056 0.000 1.883 75 A HA -0.185 4.139 4.320 0.006 0.000 0.217 75 A C 2.320 179.824 177.584 -0.133 0.000 1.186 75 A CA 1.589 53.571 52.037 -0.092 0.000 0.624 75 A CB -0.916 18.059 19.000 -0.042 0.000 0.822 75 A HN 0.383 nan 8.150 nan 0.000 0.444 76 L N -1.021 120.148 121.223 -0.091 0.000 2.093 76 L HA -0.147 4.196 4.340 0.006 0.000 0.208 76 L C 3.112 179.917 176.870 -0.107 0.000 1.085 76 L CA 0.856 55.645 54.840 -0.084 0.000 0.755 76 L CB -0.518 41.512 42.059 -0.048 0.000 0.904 76 L HN 0.454 nan 8.230 nan 0.000 0.435 77 A N -0.172 122.578 122.820 -0.116 0.000 1.908 77 A HA -0.285 4.038 4.320 0.006 0.000 0.218 77 A C 2.339 179.711 177.584 -0.352 0.000 1.181 77 A CA 2.035 54.004 52.037 -0.113 0.000 0.627 77 A CB -0.570 18.447 19.000 0.027 0.000 0.818 77 A HN 0.384 nan 8.150 nan 0.000 0.445 78 M N -0.181 118.966 119.600 -0.755 0.000 2.086 78 M HA -0.101 4.383 4.480 0.006 0.000 0.261 78 M C 1.813 177.914 176.300 -0.332 0.000 1.067 78 M CA 1.867 56.593 55.300 -0.957 0.000 1.116 78 M CB -0.681 31.348 32.600 -0.952 0.000 1.348 78 M HN 0.347 nan 8.290 nan 0.000 0.407 79 I N 0.929 121.379 120.570 -0.199 0.000 2.315 79 I HA -0.181 3.992 4.170 0.006 0.000 0.248 79 I C 2.696 178.817 176.117 0.007 0.000 1.117 79 I CA 1.354 62.609 61.300 -0.074 0.000 1.404 79 I CB -1.891 36.073 38.000 -0.059 0.000 1.071 79 I HN 0.284 nan 8.210 nan 0.000 0.419 80 A N 0.996 123.820 122.820 0.006 0.000 1.902 80 A HA -0.102 4.221 4.320 0.006 0.000 0.217 80 A C 2.595 180.242 177.584 0.104 0.000 1.181 80 A CA 1.900 54.009 52.037 0.121 0.000 0.623 80 A CB -0.707 18.352 19.000 0.097 0.000 0.818 80 A HN 0.401 nan 8.150 nan 0.000 0.443 81 A N -0.431 122.418 122.820 0.048 0.000 1.902 81 A HA -0.033 4.290 4.320 0.006 0.000 0.217 81 A C 2.133 179.751 177.584 0.057 0.000 1.181 81 A CA 1.747 53.828 52.037 0.073 0.000 0.623 81 A CB -0.661 18.426 19.000 0.146 0.000 0.818 81 A HN 0.719 nan 8.150 nan 0.000 0.443 82 L N -0.355 120.892 121.223 0.039 0.000 2.012 82 L HA -0.120 4.224 4.340 0.006 0.000 0.210 82 L C 1.902 178.796 176.870 0.041 0.000 1.073 82 L CA 2.286 57.148 54.840 0.038 0.000 0.748 82 L CB -0.358 41.713 42.059 0.020 0.000 0.891 82 L HN 0.334 nan 8.230 nan 0.000 0.431 83 K N -1.037 119.409 120.400 0.076 0.000 2.367 83 K HA 0.323 4.646 4.320 0.006 0.000 0.194 83 K C 0.754 177.311 176.600 -0.071 0.000 1.027 83 K CA 0.565 56.905 56.287 0.087 0.000 1.075 83 K CB 0.306 32.960 32.500 0.257 0.000 0.845 83 K HN 0.495 nan 8.250 nan 0.000 0.529 84 G N 1.512 110.262 108.800 -0.083 0.000 2.203 84 G HA2 -0.248 3.715 3.960 0.006 0.000 0.231 84 G HA3 -0.248 3.715 3.960 0.006 0.000 0.231 84 G C -0.612 174.051 174.900 -0.395 0.000 1.058 84 G CA -0.302 44.670 45.100 -0.212 0.000 0.781 84 G HN 0.176 nan 8.290 nan 0.000 0.496 85 Y N -0.595 119.708 120.300 0.004 0.000 2.496 85 Y HA 0.708 5.262 4.550 0.006 0.000 0.331 85 Y C 1.177 177.082 175.900 0.009 0.000 1.140 85 Y CA -1.012 57.090 58.100 0.004 0.000 1.166 85 Y CB 1.109 39.568 38.460 -0.001 0.000 1.249 85 Y HN 0.123 nan 8.280 nan 0.000 0.479 86 R N 1.923 122.528 120.500 0.174 0.000 2.207 86 R HA 0.431 4.775 4.340 0.006 0.000 0.334 86 R C -1.049 175.313 176.300 0.103 0.000 1.013 86 R CA -0.645 55.519 56.100 0.106 0.000 0.858 86 R CB 0.918 31.262 30.300 0.074 0.000 1.094 86 R HN 0.526 nan 8.270 nan 0.000 0.457 87 M N 2.823 122.471 119.600 0.080 0.000 2.268 87 M HA 0.277 4.760 4.480 0.006 0.000 0.344 87 M C -1.103 175.225 176.300 0.046 0.000 1.106 87 M CA -0.104 55.230 55.300 0.058 0.000 1.010 87 M CB 1.250 33.879 32.600 0.048 0.000 1.649 87 M HN 0.270 nan 8.290 nan 0.000 0.443 88 K N 5.752 126.174 120.400 0.037 0.000 2.358 88 K HA 0.644 4.967 4.320 0.006 0.000 0.260 88 K C -1.585 175.032 176.600 0.029 0.000 0.956 88 K CA -0.464 55.843 56.287 0.032 0.000 0.834 88 K CB 1.498 34.015 32.500 0.030 0.000 1.102 88 K HN 0.650 nan 8.250 nan 0.000 0.431 89 L N 4.433 125.674 121.223 0.030 0.000 2.349 89 L HA 0.428 4.772 4.340 0.006 0.000 0.278 89 L C -1.125 175.763 176.870 0.030 0.000 0.996 89 L CA -1.137 53.722 54.840 0.031 0.000 0.825 89 L CB 1.070 43.148 42.059 0.033 0.000 1.243 89 L HN 0.295 nan 8.230 nan 0.000 0.412 90 L N 5.408 126.650 121.223 0.032 0.000 2.295 90 L HA 0.671 5.015 4.340 0.006 0.000 0.285 90 L C -0.026 176.864 176.870 0.033 0.000 1.035 90 L CA -0.093 54.764 54.840 0.030 0.000 0.806 90 L CB 1.531 43.608 42.059 0.029 0.000 1.214 90 L HN 0.592 nan 8.230 nan 0.000 0.426 91 M N 2.172 121.788 119.600 0.027 0.000 2.520 91 M HA 0.717 5.200 4.480 0.006 0.000 0.283 91 M C -2.937 173.373 176.300 0.018 0.000 1.237 91 M CA -1.853 53.463 55.300 0.027 0.000 0.885 91 M CB 2.463 35.079 32.600 0.026 0.000 1.727 91 M HN 0.103 nan 8.290 nan 0.000 0.468 92 P HA 0.128 nan 4.420 nan 0.000 0.272 92 P C -0.487 176.815 177.300 0.004 0.000 1.223 92 P CA 0.100 63.203 63.100 0.005 0.000 0.784 92 P CB 0.315 32.016 31.700 0.001 0.000 0.923 93 D N 0.424 120.824 120.400 0.000 0.000 2.324 93 D HA -0.096 4.548 4.640 0.006 0.000 0.235 93 D C 0.554 176.853 176.300 -0.002 0.000 1.095 93 D CA 0.329 54.329 54.000 0.000 0.000 0.871 93 D CB -1.016 39.784 40.800 -0.000 0.000 0.906 93 D HN 0.233 nan 8.370 nan 0.000 0.522 94 N N -0.063 118.634 118.700 -0.004 0.000 2.336 94 N HA -0.001 4.743 4.740 0.006 0.000 0.189 94 N C 0.457 175.963 175.510 -0.007 0.000 1.113 94 N CA -0.411 52.635 53.050 -0.006 0.000 0.858 94 N CB -0.392 38.089 38.487 -0.010 0.000 0.970 94 N HN 0.162 nan 8.380 nan 0.000 0.471 95 M N 2.459 122.057 119.600 -0.004 0.000 2.260 95 M HA 0.023 4.506 4.480 0.006 0.000 0.348 95 M C 0.257 176.551 176.300 -0.009 0.000 1.342 95 M CA -0.349 54.947 55.300 -0.006 0.000 1.040 95 M CB 0.369 32.970 32.600 0.002 0.000 1.810 95 M HN 0.275 nan 8.290 nan 0.000 0.453 96 S N 4.543 120.232 115.700 -0.019 0.000 2.568 96 S HA 0.053 4.526 4.470 0.006 0.000 0.282 96 S C 0.779 175.371 174.600 -0.013 0.000 1.338 96 S CA -0.505 57.683 58.200 -0.019 0.000 1.045 96 S CB 0.744 63.924 63.200 -0.032 0.000 0.873 96 S HN 0.796 nan 8.310 nan 0.000 0.516 97 Q N 1.248 121.043 119.800 -0.009 0.000 2.170 97 Q HA -0.163 4.180 4.340 0.006 0.000 0.203 97 Q C 2.026 178.022 176.000 -0.007 0.000 0.976 97 Q CA 1.840 57.640 55.803 -0.005 0.000 0.858 97 Q CB -0.452 28.285 28.738 -0.003 0.000 0.907 97 Q HN 1.001 nan 8.270 nan 0.000 0.433 98 E N 0.740 120.933 120.200 -0.013 0.000 2.077 98 E HA -0.178 4.175 4.350 0.006 0.000 0.193 98 E C 1.943 178.533 176.600 -0.017 0.000 0.989 98 E CA 0.764 57.155 56.400 -0.015 0.000 0.800 98 E CB 0.154 29.842 29.700 -0.020 0.000 0.746 98 E HN 0.232 nan 8.360 nan 0.000 0.452 99 R N -0.128 120.357 120.500 -0.025 0.000 2.092 99 R HA -0.032 4.311 4.340 0.006 0.000 0.231 99 R C 2.548 178.851 176.300 0.006 0.000 1.119 99 R CA 1.158 57.247 56.100 -0.018 0.000 0.970 99 R CB -0.089 30.190 30.300 -0.035 0.000 0.864 99 R HN 0.105 nan 8.270 nan 0.000 0.440 100 R N 0.312 120.815 120.500 0.004 0.000 2.091 100 R HA -0.104 4.239 4.340 0.006 0.000 0.238 100 R C 2.332 178.642 176.300 0.017 0.000 1.136 100 R CA 1.522 57.630 56.100 0.014 0.000 0.959 100 R CB -0.417 29.889 30.300 0.009 0.000 0.856 100 R HN 0.192 nan 8.270 nan 0.000 0.437 101 A N 1.347 124.170 122.820 0.006 0.000 1.902 101 A HA -0.122 4.202 4.320 0.006 0.000 0.217 101 A C 2.402 179.984 177.584 -0.003 0.000 1.181 101 A CA 1.665 53.701 52.037 -0.002 0.000 0.623 101 A CB -0.669 18.325 19.000 -0.010 0.000 0.818 101 A HN 0.408 nan 8.150 nan 0.000 0.443 102 A N -0.489 122.336 122.820 0.008 0.000 1.908 102 A HA -0.167 4.157 4.320 0.006 0.000 0.218 102 A C 2.278 179.924 177.584 0.103 0.000 1.181 102 A CA 1.958 54.012 52.037 0.028 0.000 0.627 102 A CB -0.536 18.492 19.000 0.047 0.000 0.818 102 A HN 0.547 nan 8.150 nan 0.000 0.445 103 M N -1.417 118.251 119.600 0.113 0.000 2.156 103 M HA -0.089 4.394 4.480 0.006 0.000 0.264 103 M C 2.358 178.748 176.300 0.150 0.000 1.067 103 M CA 1.156 56.555 55.300 0.165 0.000 1.131 103 M CB -0.298 32.359 32.600 0.095 0.000 1.368 103 M HN 0.296 nan 8.290 nan 0.000 0.416 104 R N 0.295 120.839 120.500 0.075 0.000 2.120 104 R HA -0.064 4.279 4.340 0.006 0.000 0.234 104 R C 2.232 178.548 176.300 0.027 0.000 1.123 104 R CA 1.416 57.546 56.100 0.050 0.000 0.975 104 R CB -0.587 29.726 30.300 0.023 0.000 0.866 104 R HN 0.382 nan 8.270 nan 0.000 0.446 105 A N 0.297 123.099 122.820 -0.029 0.000 1.978 105 A HA -0.171 4.153 4.320 0.006 0.000 0.220 105 A C 1.347 178.841 177.584 -0.151 0.000 1.170 105 A CA 1.164 53.120 52.037 -0.134 0.000 0.636 105 A CB -0.500 18.346 19.000 -0.256 0.000 0.810 105 A HN 0.321 nan 8.150 nan 0.000 0.448 106 Y N -0.917 119.392 120.300 0.014 0.000 2.529 106 Y HA 0.328 4.882 4.550 0.005 0.000 0.290 106 Y C 1.858 177.770 175.900 0.020 0.000 1.177 106 Y CA 0.315 58.425 58.100 0.018 0.000 1.305 106 Y CB -0.098 38.375 38.460 0.022 0.000 1.047 106 Y HN 0.449 nan 8.280 nan 0.000 0.522 107 G N -0.515 108.370 108.800 0.142 0.000 2.157 107 G HA2 -0.185 3.779 3.960 0.006 0.000 0.239 107 G HA3 -0.185 3.779 3.960 0.006 0.000 0.239 107 G C 0.414 175.366 174.900 0.086 0.000 0.982 107 G CA -0.180 44.976 45.100 0.092 0.000 0.650 107 G HN 0.600 nan 8.290 nan 0.000 0.527 108 A N -0.201 122.681 122.820 0.103 0.000 2.386 108 A HA 0.635 4.958 4.320 0.006 0.000 0.248 108 A C 0.432 178.051 177.584 0.057 0.000 1.082 108 A CA 0.799 52.883 52.037 0.078 0.000 0.789 108 A CB 0.584 19.633 19.000 0.082 0.000 1.025 108 A HN 0.949 nan 8.150 nan 0.000 0.490 109 E N 1.154 121.382 120.200 0.047 0.000 2.174 109 E HA 0.534 4.887 4.350 0.006 0.000 0.282 109 E C -1.174 175.446 176.600 0.034 0.000 0.992 109 E CA -0.126 56.296 56.400 0.037 0.000 0.803 109 E CB 0.500 30.220 29.700 0.032 0.000 1.090 109 E HN 0.471 nan 8.360 nan 0.000 0.396 110 L N 5.165 126.406 121.223 0.030 0.000 2.325 110 L HA 0.599 4.942 4.340 0.006 0.000 0.278 110 L C -0.190 176.694 176.870 0.022 0.000 1.023 110 L CA -0.984 53.872 54.840 0.027 0.000 0.811 110 L CB 1.192 43.267 42.059 0.026 0.000 1.249 110 L HN 0.545 nan 8.230 nan 0.000 0.431 111 I N 3.276 123.858 120.570 0.021 0.000 2.499 111 I HA 0.372 4.545 4.170 0.006 0.000 0.288 111 I C -0.578 175.548 176.117 0.016 0.000 1.048 111 I CA -0.427 60.884 61.300 0.018 0.000 1.062 111 I CB 2.337 40.347 38.000 0.018 0.000 1.238 111 I HN 0.390 nan 8.210 nan 0.000 0.426 112 L N 6.251 127.482 121.223 0.013 0.000 2.357 112 L HA 0.626 4.969 4.340 0.006 0.000 0.273 112 L C 0.062 176.937 176.870 0.008 0.000 1.080 112 L CA -0.831 54.016 54.840 0.010 0.000 0.803 112 L CB 1.569 43.632 42.059 0.008 0.000 1.174 112 L HN 0.424 nan 8.230 nan 0.000 0.443 113 V N -1.343 118.576 119.914 0.007 0.000 3.103 113 V HA 0.673 4.796 4.120 0.006 0.000 0.318 113 V C 0.245 176.339 176.094 0.000 0.000 1.114 113 V CA -0.693 61.608 62.300 0.003 0.000 1.020 113 V CB 1.637 33.462 31.823 0.002 0.000 1.085 113 V HN 0.843 nan 8.190 nan 0.000 0.446 114 T N -1.149 113.403 114.554 -0.003 0.000 2.868 114 T HA 0.252 4.605 4.350 0.006 0.000 0.292 114 T C 0.906 175.601 174.700 -0.009 0.000 1.028 114 T CA 0.381 62.478 62.100 -0.005 0.000 1.059 114 T CB 0.897 69.761 68.868 -0.006 0.000 0.991 114 T HN 0.972 nan 8.240 nan 0.000 0.531 115 K N 0.329 120.723 120.400 -0.010 0.000 2.074 115 K HA -0.180 4.143 4.320 0.006 0.000 0.209 115 K C 2.087 178.676 176.600 -0.019 0.000 1.048 115 K CA 1.642 57.920 56.287 -0.014 0.000 0.926 115 K CB -0.049 32.442 32.500 -0.014 0.000 0.713 115 K HN 0.630 nan 8.250 nan 0.000 0.444 116 E N 0.568 120.757 120.200 -0.018 0.000 2.106 116 E HA -0.182 4.171 4.350 0.006 0.000 0.192 116 E C 2.071 178.657 176.600 -0.023 0.000 0.984 116 E CA 1.091 57.478 56.400 -0.021 0.000 0.806 116 E CB -0.071 29.619 29.700 -0.017 0.000 0.750 116 E HN 0.474 nan 8.360 nan 0.000 0.458 117 Q N 0.139 119.928 119.800 -0.019 0.000 2.084 117 Q HA -0.030 4.314 4.340 0.006 0.000 0.202 117 Q C 1.133 177.118 176.000 -0.026 0.000 0.978 117 Q CA 0.995 56.786 55.803 -0.020 0.000 0.844 117 Q CB -0.162 28.569 28.738 -0.012 0.000 0.898 117 Q HN 0.303 nan 8.270 nan 0.000 0.426 118 G N 0.006 108.792 108.800 -0.023 0.000 2.697 118 G HA2 -0.316 3.647 3.960 0.006 0.000 0.240 118 G HA3 -0.316 3.647 3.960 0.006 0.000 0.240 118 G C 0.394 175.280 174.900 -0.022 0.000 1.346 118 G CA 0.033 45.116 45.100 -0.028 0.000 0.887 118 G HN 0.116 nan 8.290 nan 0.000 0.569 119 M N 0.122 119.705 119.600 -0.029 0.000 2.213 119 M HA -0.025 4.458 4.480 0.006 0.000 0.263 119 M C 2.273 178.554 176.300 -0.032 0.000 1.062 119 M CA 2.327 57.616 55.300 -0.018 0.000 1.105 119 M CB -1.254 31.329 32.600 -0.028 0.000 1.385 119 M HN 0.815 nan 8.290 nan 0.000 0.417 120 E N -0.173 119.993 120.200 -0.058 0.000 2.051 120 E HA -0.146 4.207 4.350 0.006 0.000 0.192 120 E C 2.028 178.609 176.600 -0.032 0.000 0.991 120 E CA 1.439 57.803 56.400 -0.059 0.000 0.799 120 E CB -0.206 29.445 29.700 -0.082 0.000 0.748 120 E HN 0.503 nan 8.360 nan 0.000 0.449 121 G N 0.597 109.381 108.800 -0.027 0.000 2.422 121 G HA2 -0.249 3.714 3.960 0.006 0.000 0.218 121 G HA3 -0.249 3.714 3.960 0.006 0.000 0.218 121 G C 1.648 176.546 174.900 -0.003 0.000 1.146 121 G CA 0.910 46.001 45.100 -0.015 0.000 0.769 121 G HN 0.420 nan 8.290 nan 0.000 0.547 122 A N 0.690 123.511 122.820 0.002 0.000 1.902 122 A HA -0.034 4.290 4.320 0.006 0.000 0.217 122 A C 2.318 179.915 177.584 0.021 0.000 1.181 122 A CA 1.877 53.923 52.037 0.015 0.000 0.623 122 A CB -0.462 18.553 19.000 0.025 0.000 0.818 122 A HN 0.366 nan 8.150 nan 0.000 0.443 123 R N -0.519 119.994 120.500 0.021 0.000 2.092 123 R HA -0.155 4.189 4.340 0.006 0.000 0.231 123 R C 1.376 177.685 176.300 0.016 0.000 1.119 123 R CA 1.736 57.852 56.100 0.027 0.000 0.970 123 R CB -0.309 30.007 30.300 0.027 0.000 0.864 123 R HN 0.438 nan 8.270 nan 0.000 0.440 124 D N 0.666 121.070 120.400 0.006 0.000 2.117 124 D HA -0.173 4.470 4.640 0.006 0.000 0.197 124 D C 1.797 178.102 176.300 0.007 0.000 0.987 124 D CA 0.836 54.838 54.000 0.004 0.000 0.829 124 D CB -0.227 40.571 40.800 -0.003 0.000 0.961 124 D HN 0.159 nan 8.370 nan 0.000 0.460 125 L N 0.941 122.169 121.223 0.008 0.000 2.046 125 L HA -0.063 4.280 4.340 0.006 0.000 0.208 125 L C 2.086 178.964 176.870 0.013 0.000 1.077 125 L CA 1.668 56.514 54.840 0.010 0.000 0.747 125 L CB -0.890 41.175 42.059 0.010 0.000 0.896 125 L HN -0.022 nan 8.230 nan 0.000 0.432 126 A N -0.573 122.257 122.820 0.018 0.000 1.908 126 A HA -0.193 4.130 4.320 0.006 0.000 0.218 126 A C 2.296 179.890 177.584 0.017 0.000 1.181 126 A CA 2.005 54.054 52.037 0.020 0.000 0.627 126 A CB -0.883 18.133 19.000 0.027 0.000 0.818 126 A HN 0.501 nan 8.150 nan 0.000 0.445 127 L N -0.865 120.367 121.223 0.016 0.000 2.042 127 L HA -0.239 4.105 4.340 0.006 0.000 0.210 127 L C 2.646 179.522 176.870 0.010 0.000 1.076 127 L CA 1.846 56.694 54.840 0.013 0.000 0.749 127 L CB -0.602 41.464 42.059 0.011 0.000 0.893 127 L HN 0.489 nan 8.230 nan 0.000 0.432 128 E N -0.372 119.833 120.200 0.010 0.000 2.077 128 E HA -0.251 4.103 4.350 0.006 0.000 0.193 128 E C 2.296 178.902 176.600 0.010 0.000 0.989 128 E CA 1.370 57.775 56.400 0.009 0.000 0.800 128 E CB -0.108 29.596 29.700 0.008 0.000 0.746 128 E HN 0.459 nan 8.360 nan 0.000 0.452 129 M N 0.202 119.809 119.600 0.011 0.000 2.086 129 M HA -0.152 4.331 4.480 0.006 0.000 0.261 129 M C 2.521 178.828 176.300 0.013 0.000 1.067 129 M CA 1.412 56.719 55.300 0.013 0.000 1.116 129 M CB -0.242 32.367 32.600 0.015 0.000 1.348 129 M HN 0.140 nan 8.290 nan 0.000 0.407 130 A N 0.701 123.529 122.820 0.012 0.000 1.940 130 A HA -0.183 4.141 4.320 0.006 0.000 0.219 130 A C 1.870 179.461 177.584 0.010 0.000 1.176 130 A CA 1.824 53.868 52.037 0.011 0.000 0.631 130 A CB -0.961 18.046 19.000 0.010 0.000 0.814 130 A HN 0.558 nan 8.150 nan 0.000 0.446 131 N N -0.561 118.144 118.700 0.009 0.000 2.244 131 N HA -0.102 4.642 4.740 0.006 0.000 0.183 131 N C 1.604 177.119 175.510 0.008 0.000 1.016 131 N CA 0.887 53.942 53.050 0.008 0.000 0.866 131 N CB -0.190 38.301 38.487 0.007 0.000 0.980 131 N HN 0.481 nan 8.380 nan 0.000 0.430 132 R N 0.245 120.750 120.500 0.009 0.000 2.323 132 R HA 0.015 4.358 4.340 0.006 0.000 0.198 132 R C 0.880 177.187 176.300 0.011 0.000 0.988 132 R CA 0.427 56.533 56.100 0.009 0.000 1.041 132 R CB 0.094 30.400 30.300 0.010 0.000 0.926 132 R HN 0.233 nan 8.270 nan 0.000 0.476 133 G N 1.334 110.141 108.800 0.012 0.000 2.132 133 G HA2 -0.271 3.692 3.960 0.006 0.000 0.228 133 G HA3 -0.271 3.692 3.960 0.006 0.000 0.228 133 G C 0.262 175.172 174.900 0.016 0.000 1.000 133 G CA 0.122 45.230 45.100 0.013 0.000 0.693 133 G HN 0.447 nan 8.290 nan 0.000 0.515 134 E N -0.193 120.017 120.200 0.016 0.000 2.463 134 E HA 0.454 4.807 4.350 0.006 0.000 0.193 134 E C 1.174 177.787 176.600 0.022 0.000 1.041 134 E CA 0.440 56.851 56.400 0.019 0.000 0.879 134 E CB 0.506 30.217 29.700 0.017 0.000 0.997 134 E HN 1.252 nan 8.360 nan 0.000 0.478 135 G N 1.343 110.156 108.800 0.021 0.000 2.353 135 G HA2 -0.042 3.922 3.960 0.006 0.000 0.308 135 G HA3 -0.042 3.922 3.960 0.006 0.000 0.308 135 G C -1.696 173.212 174.900 0.015 0.000 1.418 135 G CA -1.094 44.020 45.100 0.023 0.000 0.966 135 G HN -0.018 nan 8.290 nan 0.000 0.638 136 K N 0.379 120.784 120.400 0.008 0.000 2.234 136 K HA 0.572 4.895 4.320 0.006 0.000 0.277 136 K C -0.192 176.403 176.600 -0.009 0.000 1.038 136 K CA -0.811 55.474 56.287 -0.004 0.000 0.888 136 K CB 1.131 33.621 32.500 -0.017 0.000 1.091 136 K HN 0.536 nan 8.250 nan 0.000 0.467 137 L N 6.113 127.334 121.223 -0.002 0.000 2.410 137 L HA 0.098 4.441 4.340 0.006 0.000 0.273 137 L C 0.492 177.360 176.870 -0.004 0.000 1.144 137 L CA 0.406 55.248 54.840 0.003 0.000 0.863 137 L CB 0.573 42.641 42.059 0.014 0.000 1.140 137 L HN 0.853 nan 8.230 nan 0.000 0.463 138 L N 2.182 123.402 121.223 -0.006 0.000 2.127 138 L HA 0.084 4.427 4.340 0.006 0.000 0.203 138 L C 0.392 177.266 176.870 0.006 0.000 1.080 138 L CA 0.430 55.261 54.840 -0.014 0.000 0.768 138 L CB -0.237 41.803 42.059 -0.031 0.000 0.924 138 L HN 0.793 nan 8.230 nan 0.000 0.444 139 D N 0.593 121.012 120.400 0.032 0.000 2.778 139 D HA -0.197 4.447 4.640 0.006 0.000 0.246 139 D C 1.362 177.702 176.300 0.067 0.000 1.107 139 D CA 0.815 54.857 54.000 0.070 0.000 0.732 139 D CB -0.377 40.457 40.800 0.056 0.000 1.055 139 D HN 0.624 nan 8.370 nan 0.000 0.429 140 Q N -0.799 119.018 119.800 0.027 0.000 2.197 140 Q HA -0.212 4.132 4.340 0.006 0.000 0.207 140 Q C 1.749 177.667 176.000 -0.136 0.000 0.984 140 Q CA 1.509 57.259 55.803 -0.089 0.000 0.869 140 Q CB -0.450 28.165 28.738 -0.205 0.000 0.906 140 Q HN 0.536 nan 8.270 nan 0.000 0.426 141 F N 0.953 120.927 119.950 0.041 0.000 2.558 141 F HA 0.076 4.609 4.527 0.010 0.000 0.298 141 F C 1.091 176.890 175.800 -0.002 0.000 1.119 141 F CA 0.980 58.994 58.000 0.023 0.000 1.451 141 F CB 0.159 39.167 39.000 0.015 0.000 1.091 141 F HN 0.177 nan 8.300 nan 0.000 0.563 142 N N -1.783 117.008 118.700 0.151 0.000 2.210 142 N HA -0.021 4.723 4.740 0.006 0.000 0.203 142 N C 0.104 175.640 175.510 0.044 0.000 1.175 142 N CA -0.146 52.955 53.050 0.084 0.000 0.894 142 N CB 0.200 38.730 38.487 0.072 0.000 1.041 142 N HN -0.098 nan 8.380 nan 0.000 0.506 143 N N 2.018 120.739 118.700 0.035 0.000 2.411 143 N HA 0.135 4.879 4.740 0.006 0.000 0.259 143 N C -1.968 173.552 175.510 0.018 0.000 1.103 143 N CA -1.766 51.294 53.050 0.016 0.000 0.954 143 N CB 1.263 39.754 38.487 0.007 0.000 1.085 143 N HN -0.046 nan 8.380 nan 0.000 0.485 144 P HA -0.047 nan 4.420 nan 0.000 0.225 144 P C 0.245 177.572 177.300 0.045 0.000 1.148 144 P CA 0.917 64.020 63.100 0.006 0.000 0.779 144 P CB 0.389 32.063 31.700 -0.044 0.000 0.780 145 D N -1.399 119.025 120.400 0.040 0.000 2.348 145 D HA -0.101 4.542 4.640 0.006 0.000 0.216 145 D C 1.686 178.054 176.300 0.113 0.000 0.970 145 D CA 0.557 54.618 54.000 0.101 0.000 0.889 145 D CB -0.442 40.391 40.800 0.055 0.000 0.912 145 D HN 0.167 nan 8.370 nan 0.000 0.524 146 N N 1.587 120.336 118.700 0.081 0.000 2.047 146 N HA -0.084 4.659 4.740 0.006 0.000 0.193 146 N C -1.075 174.543 175.510 0.179 0.000 1.055 146 N CA 1.257 54.361 53.050 0.090 0.000 0.847 146 N CB -1.035 37.482 38.487 0.050 0.000 1.038 146 N HN 0.018 nan 8.380 nan 0.000 0.427 147 P HA -0.148 nan 4.420 nan 0.000 0.218 147 P C 1.283 178.738 177.300 0.257 0.000 1.148 147 P CA 1.050 64.301 63.100 0.252 0.000 0.822 147 P CB -0.343 31.455 31.700 0.162 0.000 0.784 148 Y N 1.737 122.084 120.300 0.079 0.000 2.207 148 Y HA -0.151 4.403 4.550 0.006 0.000 0.287 148 Y C 2.545 178.487 175.900 0.071 0.000 1.156 148 Y CA 1.141 59.298 58.100 0.096 0.000 1.182 148 Y CB -1.229 37.261 38.460 0.050 0.000 0.979 148 Y HN -0.050 nan 8.280 nan 0.000 0.521 149 A N -0.241 122.538 122.820 -0.068 0.000 1.917 149 A HA -0.252 4.072 4.320 0.006 0.000 0.219 149 A C 2.054 179.421 177.584 -0.361 0.000 1.182 149 A CA 2.124 53.981 52.037 -0.299 0.000 0.633 149 A CB -1.023 17.743 19.000 -0.388 0.000 0.819 149 A HN 0.674 nan 8.150 nan 0.000 0.448 150 H N -3.243 115.817 119.070 -0.017 0.000 2.436 150 H HA -0.060 4.499 4.556 0.005 0.000 0.294 150 H C 1.952 177.260 175.328 -0.032 0.000 1.048 150 H CA 1.562 57.597 56.048 -0.022 0.000 1.353 150 H CB -0.432 29.350 29.762 0.034 0.000 1.414 150 H HN 0.683 nan 8.280 nan 0.000 0.536 151 Y N 2.579 122.868 120.300 -0.018 0.000 2.224 151 Y HA -0.220 4.334 4.550 0.006 0.000 0.289 151 Y C 2.486 178.282 175.900 -0.174 0.000 1.146 151 Y CA 2.012 60.093 58.100 -0.031 0.000 1.182 151 Y CB -0.151 38.337 38.460 0.046 0.000 0.983 151 Y HN 0.214 nan 8.280 nan 0.000 0.524 152 T N -4.697 109.646 114.554 -0.351 0.000 3.037 152 T HA 0.088 4.441 4.350 0.006 0.000 0.252 152 T C 1.430 175.894 174.700 -0.394 0.000 1.073 152 T CA 0.906 62.719 62.100 -0.478 0.000 1.091 152 T CB -0.396 68.134 68.868 -0.564 0.000 0.935 152 T HN 0.459 nan 8.240 nan 0.000 0.488 153 T N -0.859 113.498 114.554 -0.329 0.000 3.330 153 T HA 0.101 4.454 4.350 0.006 0.000 0.240 153 T C 2.026 176.588 174.700 -0.230 0.000 0.988 153 T CA 0.841 62.785 62.100 -0.259 0.000 1.253 153 T CB -0.602 68.141 68.868 -0.208 0.000 1.163 153 T HN 0.134 nan 8.240 nan 0.000 0.382 154 T N 1.918 116.387 114.554 -0.142 0.000 2.635 154 T HA 0.018 4.371 4.350 0.006 0.000 0.267 154 T C 2.162 176.765 174.700 -0.162 0.000 1.040 154 T CA 1.845 63.917 62.100 -0.047 0.000 1.156 154 T CB -1.268 67.709 68.868 0.182 0.000 0.863 154 T HN 0.617 nan 8.240 nan 0.000 0.430 155 G N 2.440 111.076 108.800 -0.274 0.000 2.453 155 G HA2 -0.129 3.834 3.960 0.006 0.000 0.215 155 G HA3 -0.129 3.834 3.960 0.006 0.000 0.215 155 G C -0.662 173.789 174.900 -0.747 0.000 1.201 155 G CA 0.654 45.500 45.100 -0.422 0.000 0.784 155 G HN 0.404 nan 8.290 nan 0.000 0.545 156 P HA -0.058 nan 4.420 nan 0.000 0.216 156 P C 1.603 178.724 177.300 -0.298 0.000 1.150 156 P CA 1.399 63.927 63.100 -0.953 0.000 0.843 156 P CB -0.003 31.243 31.700 -0.757 0.000 0.787 157 E N -0.752 119.309 120.200 -0.232 0.000 2.051 157 E HA -0.141 4.212 4.350 0.006 0.000 0.192 157 E C 2.024 178.596 176.600 -0.046 0.000 0.991 157 E CA 0.933 57.270 56.400 -0.104 0.000 0.799 157 E CB -0.570 29.081 29.700 -0.081 0.000 0.748 157 E HN 0.236 nan 8.360 nan 0.000 0.449 158 I N 0.529 121.082 120.570 -0.030 0.000 2.226 158 I HA -0.263 3.911 4.170 0.006 0.000 0.245 158 I C 2.355 178.519 176.117 0.079 0.000 1.100 158 I CA 0.945 62.263 61.300 0.031 0.000 1.374 158 I CB -0.317 37.721 38.000 0.062 0.000 1.057 158 I HN 0.380 nan 8.210 nan 0.000 0.413 159 W N 1.704 122.974 121.300 -0.050 0.000 2.335 159 W HA -0.263 4.400 4.660 0.006 0.000 0.311 159 W C 2.537 179.041 176.519 -0.025 0.000 1.213 159 W CA 1.668 59.030 57.345 0.028 0.000 1.274 159 W CB -0.222 29.371 29.460 0.222 0.000 1.148 159 W HN 0.234 nan 8.180 nan 0.000 0.498 160 Q N 0.703 120.524 119.800 0.036 0.000 2.079 160 Q HA -0.227 4.116 4.340 0.006 0.000 0.200 160 Q C 2.124 178.033 176.000 -0.152 0.000 0.974 160 Q CA 1.814 57.572 55.803 -0.074 0.000 0.840 160 Q CB -0.568 28.160 28.738 -0.017 0.000 0.898 160 Q HN 0.495 nan 8.270 nan 0.000 0.430 161 Q N -0.401 119.319 119.800 -0.133 0.000 2.167 161 Q HA -0.088 4.255 4.340 0.006 0.000 0.202 161 Q C 1.784 177.603 176.000 -0.302 0.000 0.970 161 Q CA 1.804 57.503 55.803 -0.174 0.000 0.855 161 Q CB 0.042 28.706 28.738 -0.125 0.000 0.911 161 Q HN 0.526 nan 8.270 nan 0.000 0.438 162 T N -3.627 110.725 114.554 -0.336 0.000 3.129 162 T HA 0.223 4.576 4.350 0.006 0.000 0.251 162 T C 1.273 175.725 174.700 -0.414 0.000 1.117 162 T CA 0.326 62.163 62.100 -0.439 0.000 1.034 162 T CB 0.292 68.931 68.868 -0.381 0.000 0.968 162 T HN 0.385 nan 8.240 nan 0.000 0.526 163 G N 1.113 109.671 108.800 -0.403 0.000 2.283 163 G HA2 0.067 4.030 3.960 0.006 0.000 0.280 163 G HA3 0.067 4.030 3.960 0.006 0.000 0.280 163 G C 1.095 175.642 174.900 -0.587 0.000 1.029 163 G CA 0.359 45.218 45.100 -0.402 0.000 0.840 163 G HN 1.770 nan 8.290 nan 0.000 0.505 164 G N -1.348 106.844 108.800 -1.013 0.000 2.168 164 G HA2 -0.352 3.611 3.960 0.006 0.000 0.263 164 G HA3 -0.352 3.611 3.960 0.006 0.000 0.263 164 G C 1.081 175.528 174.900 -0.755 0.000 0.977 164 G CA 1.257 45.392 45.100 -1.608 0.000 0.659 164 G HN 0.961 nan 8.290 nan 0.000 0.533 165 R N -0.503 119.729 120.500 -0.447 0.000 2.240 165 R HA 0.298 4.642 4.340 0.006 0.000 0.203 165 R C 1.716 177.958 176.300 -0.096 0.000 1.011 165 R CA 0.243 56.216 56.100 -0.212 0.000 1.007 165 R CB 0.239 30.436 30.300 -0.172 0.000 0.911 165 R HN 0.621 nan 8.270 nan 0.000 0.468 166 I N 2.236 122.753 120.570 -0.088 0.000 2.826 166 I HA -0.188 3.985 4.170 0.006 0.000 0.295 166 I C 1.241 177.441 176.117 0.138 0.000 1.213 166 I CA 0.944 62.290 61.300 0.076 0.000 1.436 166 I CB 0.959 39.053 38.000 0.156 0.000 1.348 166 I HN 0.227 nan 8.210 nan 0.000 0.570 167 T N 2.471 117.131 114.554 0.176 0.000 3.000 167 T HA 0.237 4.590 4.350 0.006 0.000 0.248 167 T C 0.189 174.865 174.700 -0.040 0.000 1.034 167 T CA 0.025 62.194 62.100 0.115 0.000 1.060 167 T CB -0.039 68.953 68.868 0.206 0.000 0.983 167 T HN 0.713 nan 8.240 nan 0.000 0.482 168 H N -0.324 118.847 119.070 0.169 0.000 2.894 168 H HA 0.631 5.190 4.556 0.005 0.000 0.367 168 H C -2.048 173.430 175.328 0.250 0.000 1.144 168 H CA -1.143 55.012 56.048 0.178 0.000 1.180 168 H CB 1.625 31.460 29.762 0.121 0.000 1.758 168 H HN 0.209 nan 8.280 nan 0.000 0.541 169 F N 2.971 123.044 119.950 0.205 0.000 2.493 169 F HA 0.620 5.150 4.527 0.005 0.000 0.329 169 F C -1.408 174.480 175.800 0.146 0.000 1.126 169 F CA -0.832 57.266 58.000 0.164 0.000 0.937 169 F CB 1.068 40.152 39.000 0.141 0.000 1.146 169 F HN 0.307 nan 8.300 nan 0.000 0.442 170 V N 4.935 124.460 119.914 -0.648 0.000 2.409 170 V HA 0.586 4.709 4.120 0.006 0.000 0.291 170 V C -0.641 175.042 176.094 -0.684 0.000 1.020 170 V CA -0.594 61.428 62.300 -0.463 0.000 0.848 170 V CB 1.389 33.094 31.823 -0.196 0.000 0.990 170 V HN 0.795 nan 8.190 nan 0.000 0.430 171 S N 3.262 118.702 115.700 -0.433 0.000 2.614 171 S HA 0.492 4.965 4.470 0.006 0.000 0.288 171 S C -0.286 174.261 174.600 -0.089 0.000 1.137 171 S CA -0.451 57.592 58.200 -0.261 0.000 0.992 171 S CB 1.665 64.779 63.200 -0.142 0.000 1.026 171 S HN 0.684 nan 8.310 nan 0.000 0.486 172 S N 5.282 120.945 115.700 -0.062 0.000 2.498 172 S HA 0.275 4.748 4.470 0.006 0.000 0.281 172 S C 0.040 174.647 174.600 0.012 0.000 1.265 172 S CA -0.021 58.164 58.200 -0.026 0.000 1.071 172 S CB -0.056 63.124 63.200 -0.033 0.000 0.894 172 S HN 0.711 nan 8.310 nan 0.000 0.491 173 M N 3.446 123.066 119.600 0.033 0.000 2.157 173 M HA 0.382 4.865 4.480 0.006 0.000 0.354 173 M C 1.123 177.492 176.300 0.115 0.000 1.170 173 M CA -0.382 54.969 55.300 0.086 0.000 1.060 173 M CB 1.336 33.995 32.600 0.097 0.000 1.615 173 M HN 0.822 nan 8.290 nan 0.000 0.460 174 G N 0.552 109.457 108.800 0.176 0.000 2.474 174 G HA2 0.004 3.967 3.960 0.006 0.000 0.205 174 G HA3 0.004 3.967 3.960 0.006 0.000 0.205 174 G C 1.137 176.328 174.900 0.485 0.000 1.934 174 G CA 0.515 45.761 45.100 0.244 0.000 0.713 174 G HN 0.621 nan 8.290 nan 0.000 0.773 175 T N -0.754 113.944 114.554 0.240 0.000 2.929 175 T HA -0.054 4.300 4.350 0.006 0.000 0.271 175 T C 1.794 176.599 174.700 0.176 0.000 1.085 175 T CA 3.042 65.212 62.100 0.117 0.000 1.125 175 T CB -0.814 67.883 68.868 -0.286 0.000 0.874 175 T HN 1.858 nan 8.240 nan 0.000 0.494 176 T N -3.329 111.331 114.554 0.176 0.000 6.412 176 T HA -0.206 4.148 4.350 0.006 0.000 0.279 176 T C 1.675 176.476 174.700 0.169 0.000 2.177 176 T CA 1.340 63.554 62.100 0.190 0.000 3.599 176 T CB -2.422 66.602 68.868 0.260 0.000 1.259 176 T HN 0.865 nan 8.240 nan 0.000 1.146 177 G N 0.894 109.756 108.800 0.103 0.000 2.440 177 G HA2 -0.073 3.890 3.960 0.006 0.000 0.218 177 G HA3 -0.073 3.890 3.960 0.006 0.000 0.218 177 G C 1.438 176.349 174.900 0.019 0.000 1.154 177 G CA 1.711 46.881 45.100 0.117 0.000 0.767 177 G HN 0.697 nan 8.290 nan 0.000 0.552 178 T N 0.881 115.293 114.554 -0.237 0.000 2.674 178 T HA -0.086 4.267 4.350 0.006 0.000 0.265 178 T C 2.289 176.964 174.700 -0.042 0.000 1.039 178 T CA 1.069 62.828 62.100 -0.569 0.000 1.150 178 T CB -0.174 68.454 68.868 -0.399 0.000 0.864 178 T HN 0.221 nan 8.240 nan 0.000 0.427 179 I N 0.679 121.338 120.570 0.148 0.000 2.315 179 I HA -0.198 3.976 4.170 0.006 0.000 0.248 179 I C 2.340 178.586 176.117 0.216 0.000 1.117 179 I CA 1.186 62.671 61.300 0.309 0.000 1.404 179 I CB -0.159 38.029 38.000 0.313 0.000 1.071 179 I HN 0.255 nan 8.210 nan 0.000 0.419 180 T N 0.116 114.778 114.554 0.179 0.000 2.737 180 T HA -0.092 4.262 4.350 0.006 0.000 0.265 180 T C 1.684 176.448 174.700 0.107 0.000 1.038 180 T CA 1.377 63.550 62.100 0.122 0.000 1.144 180 T CB -0.747 68.196 68.868 0.125 0.000 0.866 180 T HN 0.586 nan 8.240 nan 0.000 0.434 181 G N 0.908 109.798 108.800 0.151 0.000 2.402 181 G HA2 -0.135 3.829 3.960 0.006 0.000 0.216 181 G HA3 -0.135 3.829 3.960 0.006 0.000 0.216 181 G C 1.714 176.739 174.900 0.209 0.000 1.162 181 G CA 0.715 45.947 45.100 0.219 0.000 0.777 181 G HN 0.418 nan 8.290 nan 0.000 0.539 182 V N 0.848 120.811 119.914 0.081 0.000 2.343 182 V HA -0.181 3.942 4.120 0.006 0.000 0.247 182 V C 3.027 179.110 176.094 -0.018 0.000 1.051 182 V CA 2.211 64.454 62.300 -0.095 0.000 1.036 182 V CB -0.426 31.049 31.823 -0.579 0.000 0.654 182 V HN 0.475 nan 8.190 nan 0.000 0.451 183 S N -0.478 115.240 115.700 0.030 0.000 2.370 183 S HA -0.235 4.239 4.470 0.006 0.000 0.226 183 S C 2.189 176.817 174.600 0.047 0.000 1.033 183 S CA 1.707 59.937 58.200 0.049 0.000 1.011 183 S CB -0.248 62.995 63.200 0.072 0.000 0.852 183 S HN 0.553 nan 8.310 nan 0.000 0.457 184 R N -0.749 119.803 120.500 0.087 0.000 2.091 184 R HA -0.078 4.265 4.340 0.006 0.000 0.238 184 R C 2.111 178.538 176.300 0.211 0.000 1.136 184 R CA 1.853 58.007 56.100 0.091 0.000 0.959 184 R CB -0.562 29.737 30.300 -0.002 0.000 0.856 184 R HN 0.549 nan 8.270 nan 0.000 0.437 185 F N 0.950 121.012 119.950 0.186 0.000 2.113 185 F HA -0.184 4.346 4.527 0.005 0.000 0.297 185 F C 2.136 177.838 175.800 -0.164 0.000 1.103 185 F CA 1.413 59.412 58.000 -0.001 0.000 1.248 185 F CB -0.027 38.883 39.000 -0.149 0.000 0.999 185 F HN -0.109 nan 8.300 nan 0.000 0.475 186 M N 0.159 119.673 119.600 -0.144 0.000 2.159 186 M HA -0.137 4.346 4.480 0.006 0.000 0.263 186 M C 2.100 178.209 176.300 -0.319 0.000 1.063 186 M CA 1.281 56.414 55.300 -0.279 0.000 1.110 186 M CB -1.152 31.411 32.600 -0.061 0.000 1.374 186 M HN 0.117 nan 8.290 nan 0.000 0.411 187 R N 0.606 120.987 120.500 -0.198 0.000 2.152 187 R HA -0.105 4.238 4.340 0.006 0.000 0.232 187 R C 1.733 177.898 176.300 -0.226 0.000 1.117 187 R CA 0.964 56.965 56.100 -0.164 0.000 0.981 187 R CB -0.601 29.641 30.300 -0.096 0.000 0.870 187 R HN 0.589 nan 8.270 nan 0.000 0.451 188 E N 0.541 120.546 120.200 -0.326 0.000 2.418 188 E HA -0.069 4.285 4.350 0.006 0.000 0.197 188 E C 0.122 176.461 176.600 -0.436 0.000 1.026 188 E CA 0.287 56.480 56.400 -0.345 0.000 0.862 188 E CB 0.204 29.688 29.700 -0.360 0.000 0.799 188 E HN 0.211 nan 8.360 nan 0.000 0.518 189 Q N 0.130 119.582 119.800 -0.580 0.000 2.306 189 Q HA 0.060 4.403 4.340 0.006 0.000 0.241 189 Q C 1.261 177.096 176.000 -0.275 0.000 0.948 189 Q CA 0.057 55.514 55.803 -0.577 0.000 0.886 189 Q CB 1.409 29.527 28.738 -1.033 0.000 1.227 189 Q HN 0.099 nan 8.270 nan 0.000 0.457 190 S N 1.365 116.974 115.700 -0.152 0.000 2.368 190 S HA -0.112 4.362 4.470 0.006 0.000 0.225 190 S C 0.825 175.412 174.600 -0.021 0.000 1.030 190 S CA 0.788 58.952 58.200 -0.060 0.000 0.999 190 S CB 0.014 63.207 63.200 -0.012 0.000 0.844 190 S HN 0.506 nan 8.310 nan 0.000 0.459 191 K N 3.707 124.132 120.400 0.042 0.000 2.401 191 K HA 0.182 4.505 4.320 0.006 0.000 0.278 191 K C -2.613 174.008 176.600 0.036 0.000 1.018 191 K CA -1.784 54.557 56.287 0.090 0.000 0.981 191 K CB 0.319 32.969 32.500 0.251 0.000 0.933 191 K HN 0.167 nan 8.250 nan 0.000 0.477 192 P HA 0.058 nan 4.420 nan 0.000 0.271 192 P C -1.106 176.200 177.300 0.011 0.000 1.216 192 P CA -0.317 62.781 63.100 -0.003 0.000 0.771 192 P CB 0.934 32.628 31.700 -0.010 0.000 0.864 193 V N 3.210 123.124 119.914 -0.000 0.000 2.483 193 V HA 0.235 4.359 4.120 0.006 0.000 0.297 193 V C 0.312 176.397 176.094 -0.014 0.000 1.027 193 V CA -0.439 61.870 62.300 0.015 0.000 0.855 193 V CB 1.921 33.801 31.823 0.095 0.000 0.995 193 V HN 0.481 nan 8.190 nan 0.000 0.424 194 T N 6.481 120.971 114.554 -0.107 0.000 2.794 194 T HA 0.428 4.781 4.350 0.006 0.000 0.296 194 T C -0.061 174.695 174.700 0.093 0.000 0.949 194 T CA -0.011 62.052 62.100 -0.060 0.000 1.101 194 T CB 0.209 68.956 68.868 -0.201 0.000 0.905 194 T HN 0.292 nan 8.240 nan 0.000 0.516 195 I N 4.690 125.340 120.570 0.132 0.000 2.312 195 I HA 0.296 4.469 4.170 0.006 0.000 0.290 195 I C -0.100 176.122 176.117 0.177 0.000 1.008 195 I CA -0.750 60.679 61.300 0.215 0.000 1.226 195 I CB 0.983 39.103 38.000 0.201 0.000 1.371 195 I HN 0.300 nan 8.210 nan 0.000 0.468 196 V N 5.918 125.928 119.914 0.159 0.000 2.334 196 V HA 0.616 4.739 4.120 0.006 0.000 0.281 196 V C 0.717 176.850 176.094 0.064 0.000 1.016 196 V CA -0.596 61.766 62.300 0.104 0.000 0.832 196 V CB 1.400 33.275 31.823 0.086 0.000 0.999 196 V HN 0.878 nan 8.190 nan 0.000 0.439 197 G N 4.766 113.623 108.800 0.096 0.000 2.389 197 G HA2 0.713 4.676 3.960 0.006 0.000 0.317 197 G HA3 0.713 4.676 3.960 0.006 0.000 0.317 197 G C -0.889 174.041 174.900 0.049 0.000 1.137 197 G CA -0.599 44.554 45.100 0.087 0.000 0.870 197 G HN 0.592 nan 8.290 nan 0.000 0.496 198 L N 1.089 122.324 121.223 0.021 0.000 2.346 198 L HA 0.584 4.927 4.340 0.006 0.000 0.276 198 L C 0.083 176.953 176.870 -0.001 0.000 1.006 198 L CA -0.850 53.991 54.840 0.003 0.000 0.817 198 L CB 2.023 44.069 42.059 -0.022 0.000 1.272 198 L HN 0.729 nan 8.230 nan 0.000 0.421 199 Q N 1.978 121.772 119.800 -0.009 0.000 2.451 199 Q HA 0.668 5.011 4.340 0.006 0.000 0.281 199 Q C -2.901 173.071 176.000 -0.046 0.000 1.099 199 Q CA -2.307 53.475 55.803 -0.034 0.000 0.806 199 Q CB 2.442 31.166 28.738 -0.024 0.000 1.419 199 Q HN 0.207 nan 8.270 nan 0.000 0.427 200 P HA 0.052 nan 4.420 nan 0.000 0.274 200 P C -0.765 176.497 177.300 -0.064 0.000 1.231 200 P CA -0.104 62.948 63.100 -0.080 0.000 0.790 200 P CB 0.532 32.165 31.700 -0.112 0.000 0.951 201 E N 0.617 120.783 120.200 -0.056 0.000 2.436 201 E HA -0.055 4.299 4.350 0.006 0.000 0.262 201 E C 0.190 176.755 176.600 -0.058 0.000 1.063 201 E CA -0.064 56.316 56.400 -0.034 0.000 0.944 201 E CB 0.282 29.982 29.700 -0.000 0.000 0.950 201 E HN 0.394 nan 8.360 nan 0.000 0.444 202 E N 0.260 120.441 120.200 -0.032 0.000 2.529 202 E HA -0.006 4.347 4.350 0.006 0.000 0.259 202 E C 0.733 177.302 176.600 -0.052 0.000 0.966 202 E CA 1.412 57.790 56.400 -0.036 0.000 0.937 202 E CB 0.153 29.844 29.700 -0.014 0.000 0.923 202 E HN 0.647 nan 8.360 nan 0.000 0.468 203 G N 3.076 111.837 108.800 -0.065 0.000 2.205 203 G HA2 -0.271 3.692 3.960 0.006 0.000 0.261 203 G HA3 -0.271 3.692 3.960 0.006 0.000 0.261 203 G C 0.307 175.136 174.900 -0.119 0.000 0.980 203 G CA 0.335 45.390 45.100 -0.075 0.000 0.632 203 G HN 0.590 nan 8.290 nan 0.000 0.533 204 S N -0.058 115.548 115.700 -0.157 0.000 2.525 204 S HA 0.639 5.112 4.470 0.006 0.000 0.278 204 S C 0.191 174.703 174.600 -0.147 0.000 1.234 204 S CA 0.454 58.531 58.200 -0.206 0.000 1.058 204 S CB 1.694 64.732 63.200 -0.269 0.000 0.983 204 S HN 0.801 nan 8.310 nan 0.000 0.495 205 S N 3.310 118.931 115.700 -0.131 0.000 2.498 205 S HA 0.601 5.074 4.470 0.006 0.000 0.324 205 S C -0.797 173.749 174.600 -0.089 0.000 1.071 205 S CA -0.698 57.442 58.200 -0.100 0.000 1.113 205 S CB -0.261 62.893 63.200 -0.077 0.000 0.976 205 S HN 0.595 nan 8.310 nan 0.000 0.462 206 I N 6.410 126.929 120.570 -0.084 0.000 2.448 206 I HA 0.343 4.517 4.170 0.006 0.000 0.281 206 I C -2.383 173.711 176.117 -0.038 0.000 1.027 206 I CA -2.428 58.831 61.300 -0.068 0.000 1.111 206 I CB 2.060 40.010 38.000 -0.082 0.000 1.236 206 I HN 0.406 nan 8.210 nan 0.000 0.452 207 P HA 0.041 nan 4.420 nan 0.000 0.260 207 P C 0.993 178.326 177.300 0.056 0.000 1.172 207 P CA 0.904 64.038 63.100 0.058 0.000 0.760 207 P CB 0.560 32.363 31.700 0.172 0.000 0.773 208 G N 2.575 111.397 108.800 0.038 0.000 2.225 208 G HA2 -0.220 3.744 3.960 0.006 0.000 0.254 208 G HA3 -0.220 3.744 3.960 0.006 0.000 0.254 208 G C 0.088 174.994 174.900 0.010 0.000 0.988 208 G CA -0.218 44.907 45.100 0.042 0.000 0.625 208 G HN 0.509 nan 8.290 nan 0.000 0.527 209 I N 0.495 121.044 120.570 -0.036 0.000 2.493 209 I HA 0.619 4.793 4.170 0.006 0.000 0.298 209 I C 0.397 176.414 176.117 -0.166 0.000 0.998 209 I CA -0.955 60.303 61.300 -0.070 0.000 1.137 209 I CB 1.776 39.733 38.000 -0.071 0.000 1.310 209 I HN -0.027 nan 8.210 nan 0.000 0.445 210 R N 3.651 123.990 120.500 -0.269 0.000 2.670 210 R HA 0.488 4.831 4.340 0.006 0.000 0.289 210 R C -0.454 175.533 176.300 -0.521 0.000 0.965 210 R CA -0.956 54.802 56.100 -0.570 0.000 0.899 210 R CB 2.552 32.146 30.300 -1.175 0.000 1.173 210 R HN 0.498 nan 8.270 nan 0.000 0.456 211 R N 2.794 123.031 120.500 -0.438 0.000 2.565 211 R HA 0.148 4.491 4.340 0.006 0.000 0.286 211 R C -1.019 175.148 176.300 -0.222 0.000 1.256 211 R CA -0.388 55.568 56.100 -0.240 0.000 1.238 211 R CB 0.376 30.590 30.300 -0.144 0.000 1.153 211 R HN 0.526 nan 8.270 nan 0.000 0.553 212 W N 5.632 126.904 121.300 -0.046 0.000 2.303 212 W HA 0.214 4.875 4.660 0.001 0.000 0.318 212 W C -1.608 174.908 176.519 -0.006 0.000 1.362 212 W CA -1.838 55.488 57.345 -0.031 0.000 1.234 212 W CB 0.509 29.916 29.460 -0.088 0.000 1.248 212 W HN 0.411 nan 8.180 nan 0.000 0.546 213 P HA -0.028 nan 4.420 nan 0.000 0.268 213 P C 1.139 178.522 177.300 0.139 0.000 1.205 213 P CA 0.236 63.448 63.100 0.187 0.000 0.771 213 P CB 0.704 32.532 31.700 0.213 0.000 0.858 214 T N -0.233 114.358 114.554 0.062 0.000 2.685 214 T HA -0.291 4.062 4.350 0.006 0.000 0.268 214 T C 1.365 176.044 174.700 -0.035 0.000 1.034 214 T CA 1.729 63.849 62.100 0.033 0.000 1.149 214 T CB -0.853 68.026 68.868 0.019 0.000 0.860 214 T HN 0.633 nan 8.240 nan 0.000 0.449 215 E N 0.366 120.471 120.200 -0.158 0.000 2.268 215 E HA -0.160 4.193 4.350 0.006 0.000 0.195 215 E C 0.702 177.077 176.600 -0.375 0.000 0.995 215 E CA 0.891 57.085 56.400 -0.342 0.000 0.836 215 E CB -0.359 28.989 29.700 -0.587 0.000 0.763 215 E HN 0.700 nan 8.360 nan 0.000 0.491 216 Y N 0.942 121.262 120.300 0.034 0.000 2.720 216 Y HA 0.367 4.917 4.550 -0.000 0.000 0.277 216 Y C 0.274 176.078 175.900 -0.161 0.000 1.144 216 Y CA -0.830 57.272 58.100 0.003 0.000 1.221 216 Y CB 0.159 38.687 38.460 0.112 0.000 1.163 216 Y HN -0.087 nan 8.280 nan 0.000 0.537 217 L N 2.645 123.800 121.223 -0.113 0.000 2.485 217 L HA 0.122 4.465 4.340 0.006 0.000 0.275 217 L C -1.825 174.736 176.870 -0.515 0.000 1.207 217 L CA -1.609 52.944 54.840 -0.478 0.000 0.855 217 L CB 0.218 42.170 42.059 -0.178 0.000 1.114 217 L HN 0.014 nan 8.230 nan 0.000 0.485 218 P HA -0.036 nan 4.420 nan 0.000 0.267 218 P C 0.755 178.004 177.300 -0.085 0.000 1.201 218 P CA 0.101 62.984 63.100 -0.361 0.000 0.775 218 P CB 0.623 32.209 31.700 -0.190 0.000 0.854 219 G N 2.381 111.171 108.800 -0.018 0.000 2.469 219 G HA2 -0.275 3.688 3.960 0.006 0.000 0.220 219 G HA3 -0.275 3.688 3.960 0.006 0.000 0.220 219 G C 1.173 176.093 174.900 0.034 0.000 1.136 219 G CA 0.974 46.083 45.100 0.014 0.000 0.759 219 G HN 0.705 nan 8.290 nan 0.000 0.562 220 I N -2.961 117.646 120.570 0.060 0.000 3.001 220 I HA 0.307 4.480 4.170 0.006 0.000 0.268 220 I C 0.939 177.113 176.117 0.097 0.000 1.267 220 I CA -0.405 60.935 61.300 0.066 0.000 1.472 220 I CB -0.202 37.844 38.000 0.078 0.000 1.089 220 I HN -0.034 nan 8.210 nan 0.000 0.468 221 F N 3.470 123.389 119.950 -0.052 0.000 2.429 221 F HA 0.340 4.870 4.527 0.005 0.000 0.348 221 F C 0.190 175.967 175.800 -0.038 0.000 1.109 221 F CA -0.807 57.165 58.000 -0.047 0.000 1.232 221 F CB 0.471 39.414 39.000 -0.094 0.000 1.157 221 F HN 0.071 nan 8.300 nan 0.000 0.564 222 N N 4.263 122.463 118.700 -0.833 0.000 2.540 222 N HA 0.442 5.185 4.740 0.006 0.000 0.275 222 N C 0.216 175.136 175.510 -0.985 0.000 1.053 222 N CA -0.100 52.572 53.050 -0.630 0.000 0.876 222 N CB 1.459 39.749 38.487 -0.329 0.000 1.284 222 N HN 0.774 nan 8.380 nan 0.000 0.518 223 A N 2.094 124.471 122.820 -0.738 0.000 1.986 223 A HA -0.194 4.130 4.320 0.006 0.000 0.220 223 A C 2.096 179.542 177.584 -0.230 0.000 1.171 223 A CA 2.115 53.906 52.037 -0.410 0.000 0.640 223 A CB -0.673 18.312 19.000 -0.026 0.000 0.811 223 A HN 0.769 nan 8.150 nan 0.000 0.451 224 S N -0.356 115.224 115.700 -0.200 0.000 2.474 224 S HA 0.015 4.489 4.470 0.006 0.000 0.235 224 S C 1.503 176.040 174.600 -0.105 0.000 0.997 224 S CA 1.150 59.281 58.200 -0.115 0.000 0.949 224 S CB -0.564 62.578 63.200 -0.096 0.000 0.766 224 S HN 0.473 nan 8.310 nan 0.000 0.517 225 L N 1.204 122.331 121.223 -0.159 0.000 2.554 225 L HA 0.249 4.592 4.340 0.006 0.000 0.226 225 L C -0.177 176.686 176.870 -0.012 0.000 1.137 225 L CA -0.010 54.775 54.840 -0.092 0.000 0.863 225 L CB 0.086 42.071 42.059 -0.123 0.000 0.985 225 L HN 0.209 nan 8.230 nan 0.000 0.451 226 V N -0.444 119.472 119.914 0.004 0.000 2.448 226 V HA 0.164 4.287 4.120 0.006 0.000 0.295 226 V C 0.207 176.350 176.094 0.081 0.000 1.025 226 V CA -0.579 61.780 62.300 0.098 0.000 0.859 226 V CB 1.901 33.846 31.823 0.204 0.000 0.988 226 V HN 0.068 nan 8.190 nan 0.000 0.431 227 D N 2.808 123.262 120.400 0.088 0.000 2.271 227 D HA 0.059 4.703 4.640 0.006 0.000 0.206 227 D C 0.605 176.953 176.300 0.080 0.000 0.967 227 D CA 0.721 54.763 54.000 0.071 0.000 0.867 227 D CB 0.892 41.729 40.800 0.063 0.000 0.960 227 D HN 0.870 nan 8.370 nan 0.000 0.509 228 E N -0.522 119.737 120.200 0.098 0.000 2.375 228 E HA 0.459 4.813 4.350 0.006 0.000 0.280 228 E C -1.561 175.098 176.600 0.098 0.000 0.972 228 E CA -0.815 55.640 56.400 0.091 0.000 0.782 228 E CB 2.020 31.772 29.700 0.086 0.000 1.229 228 E HN -0.292 nan 8.360 nan 0.000 0.439 229 V N 2.876 122.842 119.914 0.087 0.000 2.444 229 V HA 0.410 4.534 4.120 0.006 0.000 0.294 229 V C -0.377 175.751 176.094 0.056 0.000 1.022 229 V CA -0.637 61.711 62.300 0.080 0.000 0.850 229 V CB 1.249 33.127 31.823 0.091 0.000 0.992 229 V HN 0.573 nan 8.190 nan 0.000 0.426 230 L N 3.547 124.795 121.223 0.043 0.000 2.334 230 L HA 0.667 5.011 4.340 0.006 0.000 0.276 230 L C -0.798 176.083 176.870 0.019 0.000 1.014 230 L CA -0.785 54.072 54.840 0.029 0.000 0.815 230 L CB 1.980 44.051 42.059 0.021 0.000 1.268 230 L HN 0.487 nan 8.230 nan 0.000 0.428 231 D N 2.523 122.934 120.400 0.018 0.000 2.177 231 D HA 0.511 5.155 4.640 0.006 0.000 0.247 231 D C -0.451 175.858 176.300 0.014 0.000 1.063 231 D CA -0.093 53.914 54.000 0.012 0.000 0.867 231 D CB 1.962 42.773 40.800 0.018 0.000 1.168 231 D HN 0.097 nan 8.370 nan 0.000 0.445 232 I N 1.844 122.416 120.570 0.004 0.000 2.406 232 I HA 0.158 4.331 4.170 0.006 0.000 0.290 232 I C 0.096 176.225 176.117 0.019 0.000 0.999 232 I CA -0.622 60.684 61.300 0.011 0.000 1.124 232 I CB 1.148 39.138 38.000 -0.016 0.000 1.289 232 I HN 0.389 nan 8.210 nan 0.000 0.441 233 H N 4.592 123.639 119.070 -0.037 0.000 2.764 233 H HA 0.043 4.603 4.556 0.006 0.000 0.341 233 H C 1.153 176.454 175.328 -0.047 0.000 1.072 233 H CA 0.615 56.641 56.048 -0.038 0.000 1.444 233 H CB 1.126 30.868 29.762 -0.033 0.000 1.458 233 H HN 0.627 nan 8.280 nan 0.000 0.572 234 Q N 4.255 123.845 119.800 -0.351 0.000 2.077 234 Q HA -0.277 4.066 4.340 0.006 0.000 0.206 234 Q C 2.158 178.127 176.000 -0.052 0.000 0.989 234 Q CA 2.000 57.688 55.803 -0.193 0.000 0.853 234 Q CB -0.022 28.571 28.738 -0.241 0.000 0.907 234 Q HN 0.787 nan 8.270 nan 0.000 0.418 235 R N -0.137 120.421 120.500 0.097 0.000 2.120 235 R HA -0.155 4.189 4.340 0.006 0.000 0.234 235 R C 1.350 177.692 176.300 0.070 0.000 1.123 235 R CA 1.774 57.949 56.100 0.124 0.000 0.975 235 R CB -0.032 30.389 30.300 0.202 0.000 0.866 235 R HN 0.382 nan 8.270 nan 0.000 0.446 236 D N 0.415 120.878 120.400 0.106 0.000 2.117 236 D HA -0.102 4.541 4.640 0.006 0.000 0.198 236 D C 1.770 178.061 176.300 -0.015 0.000 0.982 236 D CA 1.426 55.444 54.000 0.031 0.000 0.828 236 D CB -0.252 40.574 40.800 0.043 0.000 0.967 236 D HN 0.378 nan 8.370 nan 0.000 0.464 237 A N 1.252 124.055 122.820 -0.027 0.000 1.877 237 A HA -0.223 4.100 4.320 0.006 0.000 0.216 237 A C 2.103 179.620 177.584 -0.111 0.000 1.186 237 A CA 1.602 53.596 52.037 -0.072 0.000 0.620 237 A CB -0.582 18.367 19.000 -0.085 0.000 0.822 237 A HN 0.196 nan 8.150 nan 0.000 0.443 238 E N -0.219 119.914 120.200 -0.112 0.000 2.077 238 E HA -0.168 4.185 4.350 0.006 0.000 0.193 238 E C 1.858 178.367 176.600 -0.152 0.000 0.989 238 E CA 1.104 57.405 56.400 -0.164 0.000 0.800 238 E CB -0.190 29.432 29.700 -0.129 0.000 0.746 238 E HN 0.521 nan 8.360 nan 0.000 0.452 239 N N 0.128 118.776 118.700 -0.087 0.000 2.120 239 N HA -0.101 4.643 4.740 0.006 0.000 0.188 239 N C 1.829 177.300 175.510 -0.064 0.000 1.024 239 N CA 1.408 54.419 53.050 -0.065 0.000 0.852 239 N CB -0.456 38.009 38.487 -0.036 0.000 1.003 239 N HN 0.099 nan 8.380 nan 0.000 0.424 240 T N 1.594 116.109 114.554 -0.066 0.000 2.777 240 T HA -0.054 4.299 4.350 0.006 0.000 0.266 240 T C 1.898 176.561 174.700 -0.061 0.000 1.040 240 T CA 0.709 62.777 62.100 -0.053 0.000 1.141 240 T CB -0.084 68.754 68.868 -0.050 0.000 0.868 240 T HN 0.239 nan 8.240 nan 0.000 0.444 241 M N 1.083 120.614 119.600 -0.115 0.000 2.073 241 M HA -0.185 4.298 4.480 0.006 0.000 0.258 241 M C 2.379 178.634 176.300 -0.075 0.000 1.070 241 M CA 1.771 56.984 55.300 -0.145 0.000 1.103 241 M CB -0.170 32.238 32.600 -0.320 0.000 1.321 241 M HN 0.088 nan 8.290 nan 0.000 0.405 242 R N -0.175 120.245 120.500 -0.134 0.000 2.081 242 R HA -0.190 4.153 4.340 0.006 0.000 0.235 242 R C 2.219 178.572 176.300 0.089 0.000 1.131 242 R CA 1.958 58.064 56.100 0.011 0.000 0.960 242 R CB -0.495 29.785 30.300 -0.033 0.000 0.856 242 R HN 0.598 nan 8.270 nan 0.000 0.436 243 E N 0.990 121.208 120.200 0.031 0.000 2.077 243 E HA -0.173 4.180 4.350 0.006 0.000 0.193 243 E C 1.989 178.617 176.600 0.048 0.000 0.989 243 E CA 0.803 57.222 56.400 0.032 0.000 0.800 243 E CB 0.007 29.709 29.700 0.003 0.000 0.746 243 E HN 0.252 nan 8.360 nan 0.000 0.452 244 L N 0.402 121.656 121.223 0.052 0.000 2.043 244 L HA -0.246 4.097 4.340 0.006 0.000 0.212 244 L C 2.621 179.554 176.870 0.106 0.000 1.075 244 L CA 1.383 56.261 54.840 0.064 0.000 0.752 244 L CB -0.456 41.637 42.059 0.056 0.000 0.891 244 L HN 0.236 nan 8.230 nan 0.000 0.432 245 A N -0.796 122.132 122.820 0.181 0.000 1.873 245 A HA -0.125 4.198 4.320 0.006 0.000 0.215 245 A C 2.282 179.930 177.584 0.106 0.000 1.186 245 A CA 1.726 53.884 52.037 0.201 0.000 0.616 245 A CB -0.736 18.474 19.000 0.349 0.000 0.823 245 A HN 0.190 nan 8.150 nan 0.000 0.442 246 V N -0.344 119.628 119.914 0.097 0.000 2.488 246 V HA -0.141 3.982 4.120 0.006 0.000 0.246 246 V C 2.524 178.637 176.094 0.032 0.000 1.046 246 V CA 1.997 64.330 62.300 0.054 0.000 1.053 246 V CB -0.667 31.189 31.823 0.055 0.000 0.679 246 V HN 0.502 nan 8.190 nan 0.000 0.458 247 R N -0.699 119.819 120.500 0.030 0.000 2.237 247 R HA 0.113 4.456 4.340 0.006 0.000 0.195 247 R C 1.548 177.852 176.300 0.006 0.000 0.956 247 R CA 0.477 56.585 56.100 0.012 0.000 1.029 247 R CB 0.275 30.578 30.300 0.005 0.000 0.972 247 R HN 0.438 nan 8.270 nan 0.000 0.493 248 E N -0.911 119.299 120.200 0.017 0.000 2.541 248 E HA 0.128 4.482 4.350 0.006 0.000 0.219 248 E C 0.737 177.350 176.600 0.021 0.000 0.922 248 E CA 0.513 56.919 56.400 0.009 0.000 1.095 248 E CB 1.549 31.252 29.700 0.004 0.000 1.112 248 E HN 0.359 nan 8.360 nan 0.000 0.516 249 G N 2.373 111.195 108.800 0.036 0.000 2.153 249 G HA2 -0.282 3.681 3.960 0.006 0.000 0.252 249 G HA3 -0.282 3.681 3.960 0.006 0.000 0.252 249 G C 0.270 175.214 174.900 0.074 0.000 0.994 249 G CA 0.385 45.509 45.100 0.040 0.000 0.698 249 G HN 0.250 nan 8.290 nan 0.000 0.521 250 I N 0.382 121.011 120.570 0.098 0.000 2.328 250 I HA 0.462 4.635 4.170 0.006 0.000 0.287 250 I C -0.318 175.922 176.117 0.205 0.000 1.012 250 I CA -0.950 60.423 61.300 0.121 0.000 1.195 250 I CB 1.007 39.052 38.000 0.075 0.000 1.350 250 I HN 0.067 nan 8.210 nan 0.000 0.464 251 F N 9.099 129.072 119.950 0.038 0.000 2.325 251 F HA 0.561 5.092 4.527 0.006 0.000 0.369 251 F C 0.015 175.860 175.800 0.076 0.000 1.095 251 F CA -1.040 56.984 58.000 0.040 0.000 1.082 251 F CB 0.391 39.361 39.000 -0.051 0.000 1.289 251 F HN 0.587 nan 8.300 nan 0.000 0.462 252 C N 2.529 121.737 119.300 -0.153 0.000 3.285 252 C HA 0.991 5.455 4.460 0.006 0.000 0.320 252 C C 0.662 175.476 174.990 -0.292 0.000 1.411 252 C CA -0.431 58.472 59.018 -0.192 0.000 1.429 252 C CB 1.131 28.826 27.740 -0.076 0.000 1.812 252 C HN 1.011 nan 8.230 nan 0.000 0.454 253 G N 0.182 108.729 108.800 -0.422 0.000 2.535 253 G HA2 0.452 4.416 3.960 0.006 0.000 0.282 253 G HA3 0.452 4.416 3.960 0.006 0.000 0.282 253 G C 0.717 175.217 174.900 -0.666 0.000 1.350 253 G CA 0.138 44.639 45.100 -0.998 0.000 1.039 253 G HN 1.103 nan 8.290 nan 0.000 0.509 254 V N 0.685 120.160 119.914 -0.732 0.000 2.358 254 V HA -0.170 3.953 4.120 0.006 0.000 0.246 254 V C 3.202 179.162 176.094 -0.223 0.000 1.047 254 V CA 2.446 64.522 62.300 -0.372 0.000 1.035 254 V CB -0.679 30.999 31.823 -0.242 0.000 0.658 254 V HN 0.827 nan 8.190 nan 0.000 0.452 255 S N -0.123 115.474 115.700 -0.172 0.000 2.447 255 S HA -0.156 4.317 4.470 0.006 0.000 0.233 255 S C 1.977 176.520 174.600 -0.095 0.000 1.006 255 S CA 1.542 59.683 58.200 -0.099 0.000 0.957 255 S CB -0.406 62.766 63.200 -0.047 0.000 0.773 255 S HN 0.509 nan 8.310 nan 0.000 0.507 256 S N 1.705 117.333 115.700 -0.120 0.000 2.371 256 S HA 0.131 4.605 4.470 0.006 0.000 0.224 256 S C 2.170 176.716 174.600 -0.089 0.000 1.029 256 S CA 0.873 59.019 58.200 -0.090 0.000 0.978 256 S CB -1.100 62.046 63.200 -0.091 0.000 0.833 256 S HN 0.744 nan 8.310 nan 0.000 0.466 257 G N 1.505 110.231 108.800 -0.122 0.000 2.440 257 G HA2 -0.119 3.844 3.960 0.006 0.000 0.218 257 G HA3 -0.119 3.844 3.960 0.006 0.000 0.218 257 G C 1.441 176.291 174.900 -0.083 0.000 1.154 257 G CA 1.038 46.075 45.100 -0.105 0.000 0.767 257 G HN 0.556 nan 8.290 nan 0.000 0.552 258 G N 1.080 109.828 108.800 -0.088 0.000 2.418 258 G HA2 0.032 3.996 3.960 0.006 0.000 0.217 258 G HA3 0.032 3.996 3.960 0.006 0.000 0.217 258 G C 2.071 176.937 174.900 -0.057 0.000 1.158 258 G CA 1.568 46.629 45.100 -0.066 0.000 0.771 258 G HN 0.661 nan 8.290 nan 0.000 0.545 259 A N 0.068 122.850 122.820 -0.062 0.000 1.902 259 A HA 0.051 4.374 4.320 0.006 0.000 0.217 259 A C 2.601 180.151 177.584 -0.055 0.000 1.181 259 A CA 1.950 53.948 52.037 -0.064 0.000 0.623 259 A CB -0.652 18.307 19.000 -0.067 0.000 0.818 259 A HN 0.276 nan 8.150 nan 0.000 0.443 260 V N -0.250 119.636 119.914 -0.048 0.000 2.453 260 V HA -0.182 3.941 4.120 0.006 0.000 0.247 260 V C 3.027 179.098 176.094 -0.039 0.000 1.048 260 V CA 1.643 63.919 62.300 -0.039 0.000 1.049 260 V CB -1.190 30.613 31.823 -0.034 0.000 0.672 260 V HN 0.619 nan 8.190 nan 0.000 0.457 261 A N 0.772 123.567 122.820 -0.040 0.000 1.883 261 A HA -0.161 4.162 4.320 0.006 0.000 0.217 261 A C 2.422 179.987 177.584 -0.032 0.000 1.186 261 A CA 2.201 54.218 52.037 -0.034 0.000 0.624 261 A CB -1.269 17.712 19.000 -0.031 0.000 0.822 261 A HN 0.522 nan 8.150 nan 0.000 0.444 262 G N -0.805 107.974 108.800 -0.034 0.000 2.404 262 G HA2 0.040 4.004 3.960 0.006 0.000 0.215 262 G HA3 0.040 4.004 3.960 0.006 0.000 0.215 262 G C 1.758 176.636 174.900 -0.037 0.000 1.174 262 G CA 1.411 46.493 45.100 -0.031 0.000 0.780 262 G HN 0.841 nan 8.290 nan 0.000 0.537 263 A N 0.564 123.359 122.820 -0.042 0.000 1.933 263 A HA 0.084 4.407 4.320 0.006 0.000 0.218 263 A C 2.426 179.982 177.584 -0.046 0.000 1.175 263 A CA 1.225 53.237 52.037 -0.041 0.000 0.628 263 A CB -0.376 18.606 19.000 -0.030 0.000 0.814 263 A HN 0.362 nan 8.150 nan 0.000 0.444 264 L N -1.086 120.113 121.223 -0.041 0.000 2.083 264 L HA -0.186 4.158 4.340 0.006 0.000 0.209 264 L C 2.870 179.714 176.870 -0.043 0.000 1.083 264 L CA 1.278 56.093 54.840 -0.041 0.000 0.752 264 L CB -0.504 41.533 42.059 -0.037 0.000 0.899 264 L HN 0.373 nan 8.230 nan 0.000 0.433 265 R N -0.465 120.012 120.500 -0.039 0.000 2.081 265 R HA -0.111 4.233 4.340 0.006 0.000 0.235 265 R C 2.236 178.506 176.300 -0.051 0.000 1.131 265 R CA 1.211 57.290 56.100 -0.036 0.000 0.960 265 R CB -0.550 29.736 30.300 -0.024 0.000 0.856 265 R HN 0.225 nan 8.270 nan 0.000 0.436 266 V N 1.233 121.105 119.914 -0.071 0.000 2.295 266 V HA -0.242 3.882 4.120 0.006 0.000 0.246 266 V C 2.550 178.531 176.094 -0.189 0.000 1.049 266 V CA 1.998 64.216 62.300 -0.136 0.000 1.024 266 V CB -0.785 30.945 31.823 -0.155 0.000 0.648 266 V HN 0.375 nan 8.190 nan 0.000 0.447 267 A N 0.017 122.755 122.820 -0.137 0.000 1.902 267 A HA -0.117 4.206 4.320 0.006 0.000 0.217 267 A C 2.422 179.965 177.584 -0.069 0.000 1.181 267 A CA 2.123 54.098 52.037 -0.104 0.000 0.623 267 A CB -0.814 18.150 19.000 -0.060 0.000 0.818 267 A HN 0.577 nan 8.150 nan 0.000 0.443 268 A N -0.240 122.547 122.820 -0.055 0.000 1.933 268 A HA 0.171 4.494 4.320 0.006 0.000 0.218 268 A C 2.462 180.027 177.584 -0.030 0.000 1.175 268 A CA 2.022 54.037 52.037 -0.036 0.000 0.628 268 A CB -0.897 18.085 19.000 -0.030 0.000 0.814 268 A HN 1.048 nan 8.150 nan 0.000 0.444 269 A N -0.516 122.280 122.820 -0.039 0.000 1.969 269 A HA -0.029 4.294 4.320 0.006 0.000 0.218 269 A C 0.929 178.505 177.584 -0.013 0.000 1.169 269 A CA 0.878 52.902 52.037 -0.022 0.000 0.635 269 A CB -0.172 18.816 19.000 -0.019 0.000 0.810 269 A HN 0.495 nan 8.150 nan 0.000 0.445 270 N N 0.906 119.584 118.700 -0.036 0.000 2.800 270 N HA 0.287 5.030 4.740 0.006 0.000 0.240 270 N C -3.175 172.338 175.510 0.004 0.000 1.096 270 N CA -1.244 51.803 53.050 -0.006 0.000 0.877 270 N CB 1.145 39.615 38.487 -0.028 0.000 1.138 270 N HN 0.106 nan 8.380 nan 0.000 0.509 271 P HA 0.051 nan 4.420 nan 0.000 0.266 271 P C 0.164 177.488 177.300 0.040 0.000 1.195 271 P CA 0.430 63.543 63.100 0.022 0.000 0.768 271 P CB 0.616 32.328 31.700 0.021 0.000 0.838 272 D N -1.759 118.665 120.400 0.041 0.000 3.079 272 D HA -0.186 4.458 4.640 0.006 0.000 0.214 272 D C 0.344 176.696 176.300 0.087 0.000 1.145 272 D CA 1.443 55.478 54.000 0.059 0.000 0.958 272 D CB -1.420 39.412 40.800 0.053 0.000 1.117 272 D HN 0.555 nan 8.370 nan 0.000 0.416 273 A N -0.031 122.842 122.820 0.088 0.000 2.406 273 A HA 0.420 4.744 4.320 0.006 0.000 0.243 273 A C 0.625 178.304 177.584 0.159 0.000 1.082 273 A CA 0.056 52.177 52.037 0.140 0.000 0.786 273 A CB 0.882 19.909 19.000 0.045 0.000 1.029 273 A HN 0.136 nan 8.150 nan 0.000 0.495 274 V N 2.911 122.957 119.914 0.221 0.000 2.305 274 V HA 0.294 4.418 4.120 0.006 0.000 0.275 274 V C -0.445 175.820 176.094 0.285 0.000 1.020 274 V CA -0.382 62.069 62.300 0.252 0.000 0.811 274 V CB 0.889 32.816 31.823 0.173 0.000 1.031 274 V HN 0.589 nan 8.190 nan 0.000 0.439 275 V N 5.461 125.543 119.914 0.280 0.000 2.394 275 V HA 0.470 4.593 4.120 0.006 0.000 0.282 275 V C 0.020 176.281 176.094 0.278 0.000 1.031 275 V CA -0.567 61.877 62.300 0.239 0.000 0.881 275 V CB 1.890 33.770 31.823 0.095 0.000 0.982 275 V HN 0.528 nan 8.190 nan 0.000 0.451 276 V N 4.316 124.394 119.914 0.275 0.000 2.417 276 V HA 0.802 4.925 4.120 0.006 0.000 0.291 276 V C 0.347 176.525 176.094 0.140 0.000 1.024 276 V CA -0.377 62.092 62.300 0.282 0.000 0.861 276 V CB 1.571 33.607 31.823 0.354 0.000 0.985 276 V HN 0.998 nan 8.190 nan 0.000 0.436 277 A N 5.992 128.865 122.820 0.087 0.000 2.342 277 A HA 0.807 5.130 4.320 0.006 0.000 0.323 277 A C -0.566 177.025 177.584 0.012 0.000 1.125 277 A CA -0.670 51.339 52.037 -0.045 0.000 0.785 277 A CB 0.882 19.864 19.000 -0.029 0.000 1.221 277 A HN 0.635 nan 8.150 nan 0.000 0.463 278 I N 3.404 123.945 120.570 -0.048 0.000 2.471 278 I HA 0.105 4.279 4.170 0.006 0.000 0.286 278 I C -0.198 175.931 176.117 0.020 0.000 1.079 278 I CA -0.114 61.211 61.300 0.042 0.000 1.398 278 I CB 0.555 38.587 38.000 0.054 0.000 1.403 278 I HN 0.363 nan 8.210 nan 0.000 0.530 279 I N 6.792 127.391 120.570 0.047 0.000 2.291 279 I HA 0.113 4.286 4.170 0.006 0.000 0.290 279 I C 1.065 177.206 176.117 0.040 0.000 1.050 279 I CA -0.119 61.199 61.300 0.029 0.000 1.245 279 I CB 0.938 38.961 38.000 0.037 0.000 1.405 279 I HN 0.677 nan 8.210 nan 0.000 0.478 280 C N 3.857 123.171 119.300 0.025 0.000 2.464 280 C HA -0.012 4.451 4.460 0.006 0.000 0.278 280 C C 0.806 175.833 174.990 0.061 0.000 1.375 280 C CA 0.320 59.366 59.018 0.046 0.000 1.761 280 C CB -1.076 26.687 27.740 0.037 0.000 1.944 280 C HN 0.897 nan 8.230 nan 0.000 0.509 281 D N -1.906 118.523 120.400 0.049 0.000 2.653 281 D HA 0.242 4.885 4.640 0.006 0.000 0.258 281 D C -1.025 175.297 176.300 0.036 0.000 1.252 281 D CA -0.706 53.339 54.000 0.074 0.000 0.777 281 D CB 0.387 41.272 40.800 0.141 0.000 1.339 281 D HN 0.061 nan 8.370 nan 0.000 0.422 282 R N -0.752 119.777 120.500 0.048 0.000 2.707 282 R HA 0.561 4.904 4.340 0.006 0.000 0.270 282 R C 1.436 177.660 176.300 -0.127 0.000 1.083 282 R CA -0.012 56.077 56.100 -0.017 0.000 1.182 282 R CB 0.496 30.834 30.300 0.063 0.000 1.084 282 R HN 0.653 nan 8.270 nan 0.000 0.528 283 G N 0.289 108.700 108.800 -0.649 0.000 2.744 283 G HA2 -0.156 3.807 3.960 0.006 0.000 0.211 283 G HA3 -0.156 3.807 3.960 0.006 0.000 0.211 283 G C 0.603 175.276 174.900 -0.378 0.000 1.143 283 G CA 0.069 44.557 45.100 -1.021 0.000 0.788 283 G HN 0.584 nan 8.290 nan 0.000 0.534 284 D N 1.174 121.558 120.400 -0.026 0.000 2.116 284 D HA -0.116 4.527 4.640 0.006 0.000 0.193 284 D C 2.171 178.553 176.300 0.137 0.000 0.998 284 D CA 0.752 54.885 54.000 0.222 0.000 0.836 284 D CB -0.029 40.881 40.800 0.182 0.000 0.951 284 D HN 0.156 nan 8.370 nan 0.000 0.449 285 R N -0.106 120.423 120.500 0.049 0.000 2.323 285 R HA -0.016 4.327 4.340 0.006 0.000 0.198 285 R C 1.329 177.482 176.300 -0.245 0.000 0.988 285 R CA 0.158 56.187 56.100 -0.119 0.000 1.041 285 R CB -0.197 29.954 30.300 -0.248 0.000 0.926 285 R HN 0.441 nan 8.270 nan 0.000 0.476 286 Y N -0.589 119.756 120.300 0.076 0.000 2.497 286 Y HA 0.117 4.670 4.550 0.005 0.000 0.265 286 Y C 2.115 178.142 175.900 0.212 0.000 1.111 286 Y CA -0.006 58.175 58.100 0.136 0.000 1.288 286 Y CB -0.038 38.533 38.460 0.185 0.000 1.082 286 Y HN -0.125 nan 8.280 nan 0.000 0.536 287 L N -0.183 121.237 121.223 0.328 0.000 2.042 287 L HA -0.268 4.076 4.340 0.006 0.000 0.210 287 L C 2.415 179.399 176.870 0.190 0.000 1.076 287 L CA 1.939 56.947 54.840 0.280 0.000 0.749 287 L CB -0.688 41.483 42.059 0.186 0.000 0.893 287 L HN 0.287 nan 8.230 nan 0.000 0.432 288 S N -1.816 113.958 115.700 0.122 0.000 2.555 288 S HA -0.112 4.362 4.470 0.006 0.000 0.230 288 S C 1.788 176.432 174.600 0.074 0.000 0.978 288 S CA 0.965 59.212 58.200 0.078 0.000 0.934 288 S CB -0.708 62.517 63.200 0.041 0.000 0.766 288 S HN 0.590 nan 8.310 nan 0.000 0.533 289 T N -2.862 111.752 114.554 0.100 0.000 3.100 289 T HA 0.437 4.790 4.350 0.006 0.000 0.253 289 T C 1.696 176.453 174.700 0.095 0.000 1.118 289 T CA 0.774 62.926 62.100 0.086 0.000 1.058 289 T CB -0.461 68.465 68.868 0.095 0.000 0.953 289 T HN 1.120 nan 8.240 nan 0.000 0.515 290 G N 0.274 109.150 108.800 0.126 0.000 2.176 290 G HA2 -0.308 3.655 3.960 0.006 0.000 0.253 290 G HA3 -0.308 3.655 3.960 0.006 0.000 0.253 290 G C 0.881 175.849 174.900 0.112 0.000 0.979 290 G CA 0.348 45.515 45.100 0.113 0.000 0.641 290 G HN 0.680 nan 8.290 nan 0.000 0.530 291 V N -0.238 119.745 119.914 0.117 0.000 2.970 291 V HA 0.221 4.344 4.120 0.006 0.000 0.260 291 V C 2.085 178.119 176.094 -0.101 0.000 1.100 291 V CA 2.154 64.455 62.300 0.001 0.000 1.122 291 V CB -0.444 31.359 31.823 -0.034 0.000 0.721 291 V HN 0.409 nan 8.190 nan 0.000 0.483 292 F N 0.882 120.882 119.950 0.084 0.000 2.811 292 F HA 0.344 4.875 4.527 0.006 0.000 0.301 292 F C 1.699 177.537 175.800 0.064 0.000 1.151 292 F CA 0.342 58.395 58.000 0.089 0.000 1.412 292 F CB -0.500 38.593 39.000 0.154 0.000 1.113 292 F HN 0.244 nan 8.300 nan 0.000 0.579 293 G N 0.942 109.842 108.800 0.165 0.000 2.491 293 G HA2 0.259 4.222 3.960 0.006 0.000 0.242 293 G HA3 0.259 4.222 3.960 0.006 0.000 0.242 293 G C -0.041 174.891 174.900 0.054 0.000 1.266 293 G CA -0.591 44.569 45.100 0.100 0.000 0.844 293 G HN 0.419 nan 8.290 nan 0.000 0.571 294 E N 0.000 120.228 120.200 0.046 0.000 2.725 294 E HA 0.000 4.353 4.350 0.006 0.000 0.291 294 E CA 0.000 56.414 56.400 0.024 0.000 0.976 294 E CB 0.000 29.715 29.700 0.024 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440