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 2jc3_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNTLEQTIGN TPLVKLQRIG PDNGSEIWVK LEGNNPAGSV KDRAALSMIV DATA SEQUENCE EAEKRGEIKP GDVLIEATSG NTGIALAMIA ALKGYRMKLL MPDNMSQERR DATA SEQUENCE AAMRAYGAEL ILVTKEQGME GARDLALAMS ERGEGKLLDQ FNNPDNPYAH DATA SEQUENCE YTTTGPEIWR QTSGRITHFV SSMGTTGTIT GVSRFLREQE KPVTIVGLQP DATA SEQUENCE EEGSSIPGIR RWPAEYMPGI FNASLVDEVL DIHQNDAENT MRELAVREGI DATA SEQUENCE FCGVSSGGAV AGALRVARAT PGAIVVAIIC 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 N N -0.796 117.905 118.700 0.002 0.000 2.620 2 N HA -0.196 4.544 4.740 0.000 0.000 0.247 2 N C -0.206 175.308 175.510 0.007 0.000 1.183 2 N CA 2.102 55.154 53.050 0.004 0.000 0.768 2 N CB -1.912 36.578 38.487 0.004 0.000 1.158 2 N HN 0.740 nan 8.380 nan 0.000 0.569 3 T N -5.071 109.487 114.554 0.007 0.000 2.938 3 T HA 0.568 4.918 4.350 0.000 0.000 0.285 3 T C 1.013 175.720 174.700 0.011 0.000 1.028 3 T CA -0.518 61.588 62.100 0.010 0.000 1.005 3 T CB 1.227 70.102 68.868 0.012 0.000 1.157 3 T HN 0.087 nan 8.240 nan 0.000 0.550 4 L N 0.661 121.894 121.223 0.016 0.000 2.187 4 L HA 0.011 4.351 4.340 0.000 0.000 0.213 4 L C 2.640 179.514 176.870 0.008 0.000 1.100 4 L CA 2.167 57.018 54.840 0.018 0.000 0.765 4 L CB -0.970 41.106 42.059 0.029 0.000 0.904 4 L HN 0.973 nan 8.230 nan 0.000 0.437 5 E N -0.960 119.242 120.200 0.003 0.000 2.160 5 E HA -0.303 4.048 4.350 0.000 0.000 0.195 5 E C 1.844 178.437 176.600 -0.012 0.000 0.991 5 E CA 1.236 57.632 56.400 -0.007 0.000 0.810 5 E CB -0.009 29.689 29.700 -0.004 0.000 0.742 5 E HN 0.542 nan 8.360 nan 0.000 0.466 6 Q N -0.504 119.292 119.800 -0.007 0.000 2.515 6 Q HA -0.043 4.297 4.340 0.000 0.000 0.212 6 Q C 1.606 177.601 176.000 -0.009 0.000 0.970 6 Q CA 1.421 57.218 55.803 -0.011 0.000 0.941 6 Q CB 0.190 28.923 28.738 -0.007 0.000 0.998 6 Q HN 0.411 nan 8.270 nan 0.000 0.518 7 T N -3.596 110.956 114.554 -0.004 0.000 3.086 7 T HA 0.269 4.619 4.350 0.000 0.000 0.250 7 T C 0.646 175.345 174.700 -0.003 0.000 1.074 7 T CA -0.233 61.868 62.100 0.001 0.000 0.988 7 T CB 0.098 68.973 68.868 0.011 0.000 0.988 7 T HN 0.022 nan 8.240 nan 0.000 0.530 8 I N 2.402 122.964 120.570 -0.014 0.000 2.575 8 I HA 0.484 4.654 4.170 0.000 0.000 0.285 8 I C 1.432 177.532 176.117 -0.029 0.000 1.085 8 I CA 0.503 61.789 61.300 -0.022 0.000 1.403 8 I CB 0.255 38.233 38.000 -0.037 0.000 1.409 8 I HN 0.581 nan 8.210 nan 0.000 0.557 9 G N 5.075 113.862 108.800 -0.022 0.000 2.750 9 G HA2 -0.288 3.672 3.960 0.000 0.000 0.228 9 G HA3 -0.288 3.672 3.960 0.000 0.000 0.228 9 G C 0.147 175.040 174.900 -0.013 0.000 1.367 9 G CA -0.205 44.880 45.100 -0.025 0.000 0.871 9 G HN 0.838 nan 8.290 nan 0.000 0.560 10 N N -0.451 118.239 118.700 -0.018 0.000 2.727 10 N HA -0.190 4.550 4.740 0.000 0.000 0.249 10 N C 0.809 176.327 175.510 0.013 0.000 1.048 10 N CA 2.135 55.179 53.050 -0.009 0.000 0.714 10 N CB -1.546 36.932 38.487 -0.015 0.000 0.959 10 N HN 1.751 nan 8.380 nan 0.000 0.544 11 T N -1.471 113.099 114.554 0.027 0.000 2.899 11 T HA 0.459 4.809 4.350 0.000 0.000 0.295 11 T C -2.053 172.680 174.700 0.056 0.000 1.033 11 T CA -1.298 60.829 62.100 0.045 0.000 1.084 11 T CB 2.007 70.910 68.868 0.058 0.000 0.979 11 T HN -0.004 nan 8.240 nan 0.000 0.532 12 P HA 0.283 nan 4.420 nan 0.000 0.272 12 P C -1.005 176.362 177.300 0.111 0.000 1.230 12 P CA -0.619 62.529 63.100 0.080 0.000 0.788 12 P CB 0.565 32.311 31.700 0.077 0.000 0.949 13 L N 3.503 124.813 121.223 0.145 0.000 2.372 13 L HA 0.446 4.786 4.340 0.000 0.000 0.274 13 L C -0.593 176.490 176.870 0.355 0.000 0.988 13 L CA -0.761 54.213 54.840 0.224 0.000 0.833 13 L CB 1.487 43.646 42.059 0.166 0.000 1.236 13 L HN 0.268 nan 8.230 nan 0.000 0.410 14 V N 1.734 121.843 119.914 0.324 0.000 2.960 14 V HA 0.652 4.772 4.120 0.000 0.000 0.315 14 V C -0.624 175.473 176.094 0.004 0.000 1.087 14 V CA -0.977 61.455 62.300 0.219 0.000 0.982 14 V CB 1.815 33.685 31.823 0.080 0.000 1.039 14 V HN 0.812 nan 8.190 nan 0.000 0.437 15 K N 2.808 122.925 120.400 -0.472 0.000 2.172 15 K HA 0.583 4.903 4.320 0.000 0.000 0.276 15 K C -0.681 175.654 176.600 -0.442 0.000 1.013 15 K CA -0.744 54.984 56.287 -0.931 0.000 0.913 15 K CB 1.234 32.789 32.500 -1.575 0.000 1.055 15 K HN 0.832 nan 8.250 nan 0.000 0.461 16 L N 4.822 125.838 121.223 -0.345 0.000 2.410 16 L HA 0.018 4.358 4.340 0.000 0.000 0.273 16 L C 1.170 177.924 176.870 -0.193 0.000 1.152 16 L CA 0.236 54.960 54.840 -0.193 0.000 0.855 16 L CB 0.882 42.861 42.059 -0.133 0.000 1.129 16 L HN 0.798 nan 8.230 nan 0.000 0.463 17 Q N 2.114 121.835 119.800 -0.132 0.000 2.391 17 Q HA 0.082 4.422 4.340 0.000 0.000 0.211 17 Q C 1.223 177.176 176.000 -0.077 0.000 0.908 17 Q CA 0.630 56.368 55.803 -0.109 0.000 0.920 17 Q CB 0.597 29.285 28.738 -0.082 0.000 1.056 17 Q HN 0.612 nan 8.270 nan 0.000 0.523 18 R N 0.034 120.496 120.500 -0.063 0.000 2.444 18 R HA 0.256 4.596 4.340 0.000 0.000 0.201 18 R C 0.971 177.247 176.300 -0.040 0.000 0.861 18 R CA -0.019 56.054 56.100 -0.045 0.000 1.034 18 R CB 0.566 30.846 30.300 -0.032 0.000 1.347 18 R HN 0.119 nan 8.270 nan 0.000 0.659 19 I N -0.072 120.473 120.570 -0.041 0.000 2.886 19 I HA 0.645 4.815 4.170 0.000 0.000 0.299 19 I C 0.340 176.433 176.117 -0.040 0.000 1.044 19 I CA -0.197 61.083 61.300 -0.034 0.000 1.310 19 I CB 0.830 38.813 38.000 -0.027 0.000 1.441 19 I HN 0.222 nan 8.210 nan 0.000 0.578 20 G N 3.411 112.191 108.800 -0.033 0.000 2.650 20 G HA2 -0.014 3.946 3.960 0.000 0.000 0.686 20 G HA3 -0.014 3.946 3.960 0.000 0.000 0.686 20 G C -2.775 172.108 174.900 -0.029 0.000 1.205 20 G CA -0.759 44.321 45.100 -0.033 0.000 0.781 20 G HN 0.840 nan 8.290 nan 0.000 0.648 21 P HA 0.357 nan 4.420 nan 0.000 0.272 21 P C -0.640 176.650 177.300 -0.018 0.000 1.223 21 P CA -0.059 63.030 63.100 -0.019 0.000 0.784 21 P CB 1.257 32.947 31.700 -0.017 0.000 0.923 22 D N 1.120 121.512 120.400 -0.014 0.000 2.943 22 D HA 0.052 4.692 4.640 0.000 0.000 0.249 22 D C 0.282 176.579 176.300 -0.005 0.000 1.231 22 D CA -0.416 53.578 54.000 -0.011 0.000 0.979 22 D CB -1.343 39.450 40.800 -0.011 0.000 1.053 22 D HN 0.413 nan 8.370 nan 0.000 0.504 23 N N 0.252 118.951 118.700 -0.002 0.000 2.416 23 N HA 0.250 4.990 4.740 0.000 0.000 0.267 23 N C 1.053 176.570 175.510 0.011 0.000 1.294 23 N CA -0.361 52.691 53.050 0.004 0.000 0.891 23 N CB 0.886 39.374 38.487 0.002 0.000 1.238 23 N HN 0.175 nan 8.380 nan 0.000 0.508 24 G N 0.210 109.018 108.800 0.013 0.000 2.205 24 G HA2 -0.328 3.632 3.960 0.000 0.000 0.261 24 G HA3 -0.328 3.632 3.960 0.000 0.000 0.261 24 G C 0.080 175.002 174.900 0.036 0.000 0.980 24 G CA 0.295 45.410 45.100 0.025 0.000 0.632 24 G HN 0.425 nan 8.290 nan 0.000 0.533 25 S N 0.684 116.400 115.700 0.026 0.000 2.585 25 S HA 0.513 4.983 4.470 0.000 0.000 0.273 25 S C 0.140 174.765 174.600 0.042 0.000 1.339 25 S CA 0.015 58.236 58.200 0.036 0.000 1.028 25 S CB 1.272 64.476 63.200 0.008 0.000 0.906 25 S HN 0.477 nan 8.310 nan 0.000 0.528 26 E N 1.127 121.380 120.200 0.089 0.000 2.234 26 E HA 0.438 4.788 4.350 0.000 0.000 0.266 26 E C -1.082 175.583 176.600 0.108 0.000 0.877 26 E CA -0.377 56.075 56.400 0.088 0.000 0.758 26 E CB 1.763 31.628 29.700 0.275 0.000 1.170 26 E HN 0.436 nan 8.360 nan 0.000 0.415 27 I N 2.846 123.387 120.570 -0.049 0.000 2.355 27 I HA 0.330 4.500 4.170 0.000 0.000 0.288 27 I C -1.018 175.045 176.117 -0.090 0.000 0.999 27 I CA -0.648 60.657 61.300 0.008 0.000 1.163 27 I CB 0.707 38.691 38.000 -0.027 0.000 1.316 27 I HN 0.374 nan 8.210 nan 0.000 0.454 28 W N 6.201 127.520 121.300 0.033 0.000 2.551 28 W HA 0.604 5.264 4.660 0.000 0.000 0.330 28 W C -0.435 176.109 176.519 0.040 0.000 1.063 28 W CA -0.815 56.553 57.345 0.039 0.000 1.222 28 W CB 1.695 31.186 29.460 0.051 0.000 1.349 28 W HN 0.153 nan 8.180 nan 0.000 0.536 29 V N 0.966 121.024 119.914 0.241 0.000 2.495 29 V HA 0.606 4.726 4.120 0.000 0.000 0.298 29 V C -0.637 175.563 176.094 0.177 0.000 1.031 29 V CA -1.536 60.860 62.300 0.159 0.000 0.871 29 V CB 1.492 33.363 31.823 0.081 0.000 0.988 29 V HN 0.404 nan 8.190 nan 0.000 0.432 30 K N 4.715 125.209 120.400 0.156 0.000 2.267 30 K HA 0.532 4.852 4.320 0.000 0.000 0.282 30 K C -0.532 176.136 176.600 0.113 0.000 1.078 30 K CA -0.441 55.936 56.287 0.150 0.000 0.903 30 K CB 0.474 33.081 32.500 0.178 0.000 1.111 30 K HN 0.860 nan 8.250 nan 0.000 0.475 31 L N 5.381 126.665 121.223 0.101 0.000 2.395 31 L HA 0.169 4.509 4.340 0.000 0.000 0.268 31 L C 0.838 177.753 176.870 0.075 0.000 1.223 31 L CA -0.290 54.598 54.840 0.080 0.000 1.093 31 L CB 0.308 42.412 42.059 0.076 0.000 1.349 31 L HN 0.612 nan 8.230 nan 0.000 0.427 32 E N 1.898 122.145 120.200 0.078 0.000 2.418 32 E HA -0.076 4.274 4.350 0.000 0.000 0.197 32 E C 1.962 178.602 176.600 0.067 0.000 1.026 32 E CA 0.670 57.117 56.400 0.078 0.000 0.862 32 E CB 0.291 30.047 29.700 0.093 0.000 0.799 32 E HN 0.772 nan 8.360 nan 0.000 0.518 33 G N 1.050 109.886 108.800 0.061 0.000 2.559 33 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 33 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 33 G C 1.439 176.373 174.900 0.058 0.000 1.126 33 G CA 0.167 45.301 45.100 0.058 0.000 0.778 33 G HN 0.203 nan 8.290 nan 0.000 0.543 34 N N 0.330 119.064 118.700 0.056 0.000 2.494 34 N HA 0.003 4.743 4.740 0.000 0.000 0.182 34 N C 0.631 176.168 175.510 0.045 0.000 1.076 34 N CA -0.104 52.977 53.050 0.052 0.000 0.908 34 N CB -0.115 38.402 38.487 0.050 0.000 0.967 34 N HN 0.380 nan 8.380 nan 0.000 0.449 35 N N 0.852 119.579 118.700 0.044 0.000 2.416 35 N HA -0.020 4.720 4.740 0.000 0.000 0.246 35 N C -1.511 174.021 175.510 0.038 0.000 1.260 35 N CA -0.893 52.176 53.050 0.033 0.000 0.897 35 N CB 0.733 39.237 38.487 0.029 0.000 1.110 35 N HN 0.092 nan 8.380 nan 0.000 0.439 36 P HA -0.231 nan 4.420 nan 0.000 0.217 36 P C 0.019 177.363 177.300 0.073 0.000 1.151 36 P CA 1.563 64.691 63.100 0.047 0.000 0.849 36 P CB 0.097 31.817 31.700 0.034 0.000 0.787 37 A N -1.187 121.666 122.820 0.055 0.000 2.507 37 A HA 0.544 4.864 4.320 0.000 0.000 0.270 37 A C 1.448 179.081 177.584 0.081 0.000 1.318 37 A CA 0.323 52.414 52.037 0.091 0.000 0.924 37 A CB -0.946 18.058 19.000 0.005 0.000 1.061 37 A HN 0.248 nan 8.150 nan 0.000 0.516 38 G N -0.331 108.510 108.800 0.069 0.000 2.153 38 G HA2 -0.134 3.826 3.960 0.000 0.000 0.252 38 G HA3 -0.134 3.826 3.960 0.000 0.000 0.252 38 G C 0.278 175.216 174.900 0.065 0.000 0.994 38 G CA 1.022 46.163 45.100 0.067 0.000 0.698 38 G HN 2.077 nan 8.290 nan 0.000 0.521 39 S N -2.856 112.878 115.700 0.057 0.000 2.588 39 S HA 0.595 5.065 4.470 0.000 0.000 0.269 39 S C 0.732 175.370 174.600 0.064 0.000 1.157 39 S CA 0.476 58.715 58.200 0.064 0.000 0.824 39 S CB 1.487 64.725 63.200 0.064 0.000 1.126 39 S HN 1.422 nan 8.310 nan 0.000 0.464 40 V N 1.946 121.910 119.914 0.084 0.000 2.568 40 V HA -0.102 4.018 4.120 0.000 0.000 0.253 40 V C 1.968 178.130 176.094 0.112 0.000 1.072 40 V CA 1.946 64.315 62.300 0.116 0.000 1.084 40 V CB -0.892 31.015 31.823 0.140 0.000 0.676 40 V HN 0.841 nan 8.190 nan 0.000 0.469 41 K N 0.144 120.588 120.400 0.074 0.000 2.360 41 K HA -0.135 4.185 4.320 0.000 0.000 0.201 41 K C 1.618 178.220 176.600 0.002 0.000 1.046 41 K CA 1.344 57.657 56.287 0.044 0.000 0.945 41 K CB -0.647 31.864 32.500 0.019 0.000 0.750 41 K HN 0.550 nan 8.250 nan 0.000 0.464 42 D N 0.525 120.923 120.400 -0.004 0.000 2.218 42 D HA -0.112 4.528 4.640 0.000 0.000 0.204 42 D C 1.947 178.213 176.300 -0.057 0.000 0.976 42 D CA 0.800 54.778 54.000 -0.038 0.000 0.853 42 D CB 0.024 40.806 40.800 -0.030 0.000 0.939 42 D HN 0.200 nan 8.370 nan 0.000 0.481 43 R N 0.472 120.938 120.500 -0.057 0.000 2.062 43 R HA 0.019 4.359 4.340 0.000 0.000 0.231 43 R C 2.269 178.471 176.300 -0.164 0.000 1.136 43 R CA 1.336 57.353 56.100 -0.139 0.000 0.948 43 R CB -0.298 29.872 30.300 -0.218 0.000 0.845 43 R HN 0.114 nan 8.270 nan 0.000 0.430 44 A N 1.067 123.816 122.820 -0.119 0.000 1.930 44 A HA -0.037 4.283 4.320 0.000 0.000 0.217 44 A C 2.319 179.861 177.584 -0.070 0.000 1.175 44 A CA 1.485 53.475 52.037 -0.080 0.000 0.627 44 A CB -0.508 18.495 19.000 0.005 0.000 0.815 44 A HN 0.405 nan 8.150 nan 0.000 0.443 45 A N -0.213 122.565 122.820 -0.070 0.000 1.877 45 A HA -0.031 4.289 4.320 0.000 0.000 0.216 45 A C 2.142 179.671 177.584 -0.091 0.000 1.186 45 A CA 1.696 53.683 52.037 -0.082 0.000 0.620 45 A CB -0.674 18.273 19.000 -0.088 0.000 0.822 45 A HN 0.735 nan 8.150 nan 0.000 0.443 46 L N -0.281 120.889 121.223 -0.089 0.000 2.017 46 L HA -0.120 4.220 4.340 0.000 0.000 0.208 46 L C 2.582 179.405 176.870 -0.079 0.000 1.073 46 L CA 2.690 57.480 54.840 -0.083 0.000 0.745 46 L CB -0.751 41.260 42.059 -0.080 0.000 0.894 46 L HN 0.336 nan 8.230 nan 0.000 0.432 47 S N -0.879 114.770 115.700 -0.086 0.000 2.348 47 S HA -0.230 4.240 4.470 0.000 0.000 0.221 47 S C 2.047 176.632 174.600 -0.025 0.000 1.033 47 S CA 1.843 60.006 58.200 -0.062 0.000 1.010 47 S CB -0.293 62.854 63.200 -0.089 0.000 0.891 47 S HN 0.525 nan 8.310 nan 0.000 0.442 48 M N 0.299 119.877 119.600 -0.038 0.000 2.149 48 M HA -0.103 4.377 4.480 0.000 0.000 0.261 48 M C 2.018 178.276 176.300 -0.069 0.000 1.064 48 M CA 1.520 56.798 55.300 -0.037 0.000 1.102 48 M CB -0.536 32.033 32.600 -0.051 0.000 1.369 48 M HN 0.387 nan 8.290 nan 0.000 0.408 49 I N -0.962 119.545 120.570 -0.106 0.000 2.400 49 I HA -0.175 3.995 4.170 0.000 0.000 0.248 49 I C 2.291 178.347 176.117 -0.103 0.000 1.109 49 I CA 0.583 61.782 61.300 -0.167 0.000 1.425 49 I CB -0.143 37.704 38.000 -0.255 0.000 1.094 49 I HN 0.001 nan 8.210 nan 0.000 0.425 50 V N 0.812 120.693 119.914 -0.054 0.000 2.407 50 V HA -0.236 3.885 4.120 0.000 0.000 0.248 50 V C 2.473 178.573 176.094 0.011 0.000 1.055 50 V CA 1.681 63.975 62.300 -0.010 0.000 1.049 50 V CB -0.556 31.262 31.823 -0.008 0.000 0.662 50 V HN 0.391 nan 8.190 nan 0.000 0.455 51 E N 0.309 120.521 120.200 0.020 0.000 2.072 51 E HA -0.101 4.249 4.350 0.000 0.000 0.190 51 E C 2.351 178.960 176.600 0.016 0.000 0.982 51 E CA 1.398 57.824 56.400 0.043 0.000 0.803 51 E CB -0.595 29.154 29.700 0.082 0.000 0.755 51 E HN 0.561 nan 8.360 nan 0.000 0.453 52 A N 1.391 124.206 122.820 -0.008 0.000 2.019 52 A HA -0.201 4.119 4.320 0.000 0.000 0.219 52 A C 2.016 179.603 177.584 0.005 0.000 1.164 52 A CA 1.426 53.454 52.037 -0.014 0.000 0.644 52 A CB -0.364 18.608 19.000 -0.046 0.000 0.805 52 A HN 0.216 nan 8.150 nan 0.000 0.449 53 E N -0.188 120.021 120.200 0.014 0.000 2.046 53 E HA -0.155 4.195 4.350 0.000 0.000 0.190 53 E C 1.987 178.612 176.600 0.041 0.000 0.982 53 E CA 1.138 57.570 56.400 0.052 0.000 0.800 53 E CB -0.162 29.587 29.700 0.081 0.000 0.756 53 E HN 0.553 nan 8.360 nan 0.000 0.449 54 K N 0.699 121.119 120.400 0.033 0.000 2.113 54 K HA -0.139 4.181 4.320 0.000 0.000 0.208 54 K C 1.912 178.525 176.600 0.022 0.000 1.047 54 K CA 1.133 57.438 56.287 0.030 0.000 0.928 54 K CB -0.060 32.460 32.500 0.034 0.000 0.716 54 K HN -0.005 nan 8.250 nan 0.000 0.446 55 R N -0.402 120.108 120.500 0.018 0.000 2.319 55 R HA 0.028 4.368 4.340 0.000 0.000 0.204 55 R C 0.945 177.253 176.300 0.015 0.000 0.954 55 R CA 0.515 56.622 56.100 0.011 0.000 1.066 55 R CB 0.288 30.589 30.300 0.003 0.000 0.991 55 R HN 0.392 nan 8.270 nan 0.000 0.486 56 G N 1.567 110.381 108.800 0.023 0.000 2.166 56 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 56 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 56 G C 0.591 175.509 174.900 0.030 0.000 0.986 56 G CA 0.702 45.819 45.100 0.028 0.000 0.683 56 G HN 0.475 nan 8.290 nan 0.000 0.527 57 E N -0.471 119.744 120.200 0.026 0.000 2.274 57 E HA 0.216 4.566 4.350 0.000 0.000 0.194 57 E C 1.400 178.026 176.600 0.043 0.000 0.996 57 E CA 1.113 57.528 56.400 0.025 0.000 0.840 57 E CB 0.088 29.795 29.700 0.011 0.000 0.772 57 E HN 0.916 nan 8.360 nan 0.000 0.491 58 I N -3.053 117.559 120.570 0.069 0.000 2.913 58 I HA 0.524 4.694 4.170 0.000 0.000 0.302 58 I C -1.138 175.098 176.117 0.197 0.000 1.246 58 I CA -1.274 60.109 61.300 0.138 0.000 1.010 58 I CB 2.150 40.230 38.000 0.133 0.000 1.259 58 I HN -0.383 nan 8.210 nan 0.000 0.434 59 K N 2.996 123.527 120.400 0.218 0.000 2.435 59 K HA 0.579 4.899 4.320 0.000 0.000 0.251 59 K C -2.847 173.705 176.600 -0.079 0.000 0.954 59 K CA -1.955 54.395 56.287 0.106 0.000 0.820 59 K CB 2.470 34.985 32.500 0.026 0.000 1.292 59 K HN 0.356 nan 8.250 nan 0.000 0.436 60 P HA -0.034 nan 4.420 nan 0.000 0.263 60 P C 0.613 177.649 177.300 -0.441 0.000 1.175 60 P CA 1.326 63.954 63.100 -0.786 0.000 0.761 60 P CB 0.375 31.817 31.700 -0.430 0.000 0.794 61 G N 1.813 110.339 108.800 -0.457 0.000 2.259 61 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 61 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 61 G C 0.073 174.938 174.900 -0.058 0.000 1.001 61 G CA -0.338 44.656 45.100 -0.178 0.000 0.627 61 G HN 0.489 nan 8.290 nan 0.000 0.501 62 D N 0.242 120.646 120.400 0.007 0.000 2.371 62 D HA 0.488 5.128 4.640 0.000 0.000 0.242 62 D C 0.654 177.065 176.300 0.183 0.000 1.218 62 D CA -0.058 54.019 54.000 0.128 0.000 0.945 62 D CB 1.491 42.409 40.800 0.196 0.000 1.137 62 D HN 0.182 nan 8.370 nan 0.000 0.464 63 V N 1.793 121.781 119.914 0.123 0.000 2.439 63 V HA 0.210 4.330 4.120 0.000 0.000 0.282 63 V C -0.126 176.017 176.094 0.082 0.000 1.039 63 V CA -0.655 61.704 62.300 0.098 0.000 0.913 63 V CB 1.189 33.048 31.823 0.060 0.000 0.983 63 V HN 0.245 nan 8.190 nan 0.000 0.460 64 L N 6.233 127.494 121.223 0.063 0.000 2.334 64 L HA 0.649 4.989 4.340 0.000 0.000 0.276 64 L C -0.215 176.661 176.870 0.010 0.000 1.014 64 L CA -0.211 54.634 54.840 0.008 0.000 0.815 64 L CB 1.575 43.607 42.059 -0.045 0.000 1.268 64 L HN 0.458 nan 8.230 nan 0.000 0.428 65 I N 1.760 122.331 120.570 0.002 0.000 2.689 65 I HA 0.644 4.814 4.170 0.000 0.000 0.299 65 I C -0.868 175.252 176.117 0.005 0.000 1.059 65 I CA -0.713 60.594 61.300 0.010 0.000 1.055 65 I CB 2.510 40.521 38.000 0.018 0.000 1.243 65 I HN 0.509 nan 8.210 nan 0.000 0.425 66 E N 3.488 123.695 120.200 0.013 0.000 2.422 66 E HA 0.595 4.945 4.350 0.000 0.000 0.289 66 E C -1.711 174.907 176.600 0.030 0.000 0.985 66 E CA -0.518 55.891 56.400 0.015 0.000 0.812 66 E CB 1.791 31.486 29.700 -0.008 0.000 1.226 66 E HN 0.691 nan 8.360 nan 0.000 0.419 67 A N 3.245 126.097 122.820 0.052 0.000 2.279 67 A HA 0.727 5.047 4.320 0.000 0.000 0.306 67 A C -0.170 177.460 177.584 0.077 0.000 1.300 67 A CA 0.545 52.622 52.037 0.066 0.000 0.925 67 A CB 0.627 19.678 19.000 0.085 0.000 1.152 67 A HN 0.569 nan 8.150 nan 0.000 0.544 68 T N 0.194 114.782 114.554 0.057 0.000 2.800 68 T HA 0.429 4.779 4.350 0.000 0.000 0.327 68 T C -0.121 174.601 174.700 0.037 0.000 1.838 68 T CA 0.313 62.447 62.100 0.056 0.000 1.024 68 T CB 0.486 69.372 68.868 0.030 0.000 1.755 68 T HN 1.648 nan 8.240 nan 0.000 0.507 69 S N 0.167 115.887 115.700 0.033 0.000 3.051 69 S HA 0.503 4.973 4.470 0.000 0.000 0.250 69 S C 0.726 175.333 174.600 0.011 0.000 0.906 69 S CA 0.401 58.614 58.200 0.021 0.000 1.234 69 S CB 0.189 63.400 63.200 0.018 0.000 1.175 69 S HN 1.152 nan 8.310 nan 0.000 0.635 70 G N 2.103 110.911 108.800 0.013 0.000 3.099 70 G HA2 0.360 4.320 3.960 0.000 0.000 0.151 70 G HA3 0.360 4.320 3.960 0.000 0.000 0.151 70 G C 0.533 175.435 174.900 0.005 0.000 1.265 70 G CA -0.378 44.724 45.100 0.003 0.000 0.981 70 G HN 0.202 nan 8.290 nan 0.000 0.601 71 N N 0.060 118.766 118.700 0.010 0.000 2.205 71 N HA -0.103 4.637 4.740 0.000 0.000 0.186 71 N C 2.285 177.796 175.510 0.001 0.000 1.015 71 N CA 1.627 54.686 53.050 0.015 0.000 0.862 71 N CB -0.424 38.084 38.487 0.035 0.000 0.986 71 N HN 0.364 nan 8.380 nan 0.000 0.429 72 T N 0.005 114.555 114.554 -0.006 0.000 2.746 72 T HA -0.085 4.265 4.350 0.000 0.000 0.267 72 T C 1.916 176.597 174.700 -0.032 0.000 1.039 72 T CA 1.459 63.540 62.100 -0.031 0.000 1.142 72 T CB -0.652 68.182 68.868 -0.057 0.000 0.866 72 T HN 0.384 nan 8.240 nan 0.000 0.444 73 G N 1.298 110.090 108.800 -0.013 0.000 2.421 73 G HA2 -0.139 3.821 3.960 0.000 0.000 0.216 73 G HA3 -0.139 3.821 3.960 0.000 0.000 0.216 73 G C 1.541 176.438 174.900 -0.004 0.000 1.171 73 G CA 0.571 45.669 45.100 -0.003 0.000 0.775 73 G HN 0.487 nan 8.290 nan 0.000 0.543 74 I N 1.445 122.021 120.570 0.010 0.000 2.163 74 I HA -0.208 3.962 4.170 0.000 0.000 0.243 74 I C 3.325 179.383 176.117 -0.098 0.000 1.085 74 I CA 1.120 62.437 61.300 0.029 0.000 1.347 74 I CB -0.295 37.749 38.000 0.072 0.000 1.044 74 I HN 0.249 nan 8.210 nan 0.000 0.408 75 A N 0.905 123.673 122.820 -0.087 0.000 1.902 75 A HA -0.161 4.159 4.320 0.000 0.000 0.217 75 A C 2.311 179.796 177.584 -0.165 0.000 1.181 75 A CA 1.475 53.433 52.037 -0.132 0.000 0.623 75 A CB -0.882 18.076 19.000 -0.071 0.000 0.818 75 A HN 0.381 nan 8.150 nan 0.000 0.443 76 L N -0.847 120.306 121.223 -0.118 0.000 2.046 76 L HA -0.186 4.154 4.340 0.000 0.000 0.208 76 L C 3.127 179.921 176.870 -0.125 0.000 1.077 76 L CA 1.003 55.776 54.840 -0.111 0.000 0.747 76 L CB -0.586 41.427 42.059 -0.076 0.000 0.896 76 L HN 0.443 nan 8.230 nan 0.000 0.432 77 A N -0.234 122.511 122.820 -0.125 0.000 1.883 77 A HA -0.285 4.035 4.320 0.000 0.000 0.217 77 A C 2.353 179.762 177.584 -0.293 0.000 1.186 77 A CA 2.082 54.058 52.037 -0.101 0.000 0.624 77 A CB -0.600 18.419 19.000 0.033 0.000 0.822 77 A HN 0.388 nan 8.150 nan 0.000 0.444 78 M N -0.146 119.040 119.600 -0.690 0.000 2.086 78 M HA -0.111 4.369 4.480 0.000 0.000 0.261 78 M C 1.821 177.927 176.300 -0.322 0.000 1.067 78 M CA 1.865 56.619 55.300 -0.911 0.000 1.116 78 M CB -0.698 31.300 32.600 -1.002 0.000 1.348 78 M HN 0.354 nan 8.290 nan 0.000 0.407 79 I N 0.899 121.340 120.570 -0.215 0.000 2.286 79 I HA -0.190 3.980 4.170 0.000 0.000 0.248 79 I C 2.691 178.799 176.117 -0.015 0.000 1.115 79 I CA 1.359 62.600 61.300 -0.098 0.000 1.392 79 I CB -1.951 35.990 38.000 -0.099 0.000 1.065 79 I HN 0.280 nan 8.210 nan 0.000 0.418 80 A N 0.972 123.783 122.820 -0.014 0.000 1.902 80 A HA -0.097 4.223 4.320 0.000 0.000 0.217 80 A C 2.581 180.236 177.584 0.119 0.000 1.181 80 A CA 1.934 54.035 52.037 0.108 0.000 0.623 80 A CB -0.667 18.381 19.000 0.081 0.000 0.818 80 A HN 0.407 nan 8.150 nan 0.000 0.443 81 A N -0.570 122.290 122.820 0.065 0.000 1.898 81 A HA 0.041 4.361 4.320 0.000 0.000 0.216 81 A C 2.125 179.755 177.584 0.077 0.000 1.181 81 A CA 1.606 53.699 52.037 0.094 0.000 0.620 81 A CB -0.607 18.495 19.000 0.170 0.000 0.819 81 A HN 0.705 nan 8.150 nan 0.000 0.442 82 L N -0.372 120.883 121.223 0.052 0.000 2.046 82 L HA -0.084 4.256 4.340 0.000 0.000 0.208 82 L C 1.836 178.741 176.870 0.058 0.000 1.077 82 L CA 2.211 57.079 54.840 0.047 0.000 0.747 82 L CB -0.295 41.775 42.059 0.018 0.000 0.896 82 L HN 0.309 nan 8.230 nan 0.000 0.432 83 K N -0.897 119.564 120.400 0.102 0.000 2.374 83 K HA 0.348 4.669 4.320 0.000 0.000 0.196 83 K C 0.704 177.329 176.600 0.042 0.000 1.023 83 K CA 0.545 56.910 56.287 0.130 0.000 1.103 83 K CB 0.342 33.004 32.500 0.269 0.000 0.848 83 K HN 0.473 nan 8.250 nan 0.000 0.528 84 G N 1.321 110.135 108.800 0.024 0.000 2.207 84 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 84 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 84 G C -0.677 174.064 174.900 -0.264 0.000 1.053 84 G CA -0.387 44.644 45.100 -0.116 0.000 0.764 84 G HN 0.190 nan 8.290 nan 0.000 0.495 85 Y N -0.736 119.566 120.300 0.003 0.000 2.549 85 Y HA 0.712 5.262 4.550 0.000 0.000 0.339 85 Y C 1.080 176.984 175.900 0.008 0.000 1.053 85 Y CA -1.064 57.038 58.100 0.003 0.000 1.105 85 Y CB 1.260 39.718 38.460 -0.003 0.000 1.258 85 Y HN 0.104 nan 8.280 nan 0.000 0.478 86 R N 1.935 122.536 120.500 0.168 0.000 2.207 86 R HA 0.387 4.727 4.340 0.000 0.000 0.334 86 R C -1.028 175.333 176.300 0.102 0.000 1.013 86 R CA -0.665 55.496 56.100 0.102 0.000 0.858 86 R CB 0.884 31.226 30.300 0.069 0.000 1.094 86 R HN 0.508 nan 8.270 nan 0.000 0.457 87 M N 3.118 122.766 119.600 0.080 0.000 2.180 87 M HA 0.234 4.715 4.480 0.000 0.000 0.350 87 M C -0.954 175.373 176.300 0.044 0.000 1.125 87 M CA 0.049 55.382 55.300 0.055 0.000 1.031 87 M CB 0.952 33.578 32.600 0.043 0.000 1.623 87 M HN 0.243 nan 8.290 nan 0.000 0.451 88 K N 5.976 126.397 120.400 0.035 0.000 2.358 88 K HA 0.615 4.935 4.320 0.000 0.000 0.260 88 K C -1.537 175.078 176.600 0.026 0.000 0.956 88 K CA -0.472 55.834 56.287 0.031 0.000 0.834 88 K CB 1.400 33.918 32.500 0.030 0.000 1.102 88 K HN 0.672 nan 8.250 nan 0.000 0.431 89 L N 4.556 125.796 121.223 0.028 0.000 2.333 89 L HA 0.445 4.785 4.340 0.000 0.000 0.280 89 L C -0.950 175.937 176.870 0.028 0.000 1.004 89 L CA -1.165 53.691 54.840 0.026 0.000 0.820 89 L CB 1.048 43.123 42.059 0.027 0.000 1.247 89 L HN 0.301 nan 8.230 nan 0.000 0.416 90 L N 5.316 126.557 121.223 0.031 0.000 2.309 90 L HA 0.707 5.047 4.340 0.000 0.000 0.282 90 L C -0.009 176.881 176.870 0.034 0.000 1.036 90 L CA 0.025 54.884 54.840 0.031 0.000 0.806 90 L CB 1.593 43.672 42.059 0.034 0.000 1.220 90 L HN 0.628 nan 8.230 nan 0.000 0.429 91 M N 1.966 121.583 119.600 0.028 0.000 2.643 91 M HA 0.617 5.097 4.480 0.000 0.000 0.276 91 M C -3.022 173.290 176.300 0.020 0.000 1.200 91 M CA -1.648 53.668 55.300 0.027 0.000 0.863 91 M CB 2.427 35.041 32.600 0.024 0.000 1.711 91 M HN 0.092 nan 8.290 nan 0.000 0.492 92 P HA 0.119 nan 4.420 nan 0.000 0.272 92 P C -0.469 176.837 177.300 0.010 0.000 1.223 92 P CA 0.213 63.320 63.100 0.012 0.000 0.784 92 P CB 0.276 31.981 31.700 0.008 0.000 0.923 93 D N 0.394 120.798 120.400 0.008 0.000 2.371 93 D HA -0.145 4.495 4.640 0.000 0.000 0.234 93 D C 0.485 176.787 176.300 0.004 0.000 1.049 93 D CA 0.489 54.493 54.000 0.007 0.000 0.907 93 D CB -1.169 39.635 40.800 0.006 0.000 0.891 93 D HN 0.298 nan 8.370 nan 0.000 0.531 94 N N -1.038 117.664 118.700 0.003 0.000 2.251 94 N HA 0.113 4.854 4.740 0.000 0.000 0.217 94 N C -0.228 175.282 175.510 0.000 0.000 1.124 94 N CA -0.492 52.559 53.050 0.001 0.000 0.843 94 N CB -0.037 38.449 38.487 -0.001 0.000 1.024 94 N HN 0.038 nan 8.380 nan 0.000 0.501 95 M N 1.677 121.278 119.600 0.001 0.000 2.200 95 M HA 0.197 4.677 4.480 0.000 0.000 0.355 95 M C 0.463 176.762 176.300 -0.002 0.000 1.283 95 M CA -0.491 54.809 55.300 -0.001 0.000 1.124 95 M CB 0.957 33.559 32.600 0.002 0.000 1.625 95 M HN 0.349 nan 8.290 nan 0.000 0.463 96 S N 3.632 119.329 115.700 -0.005 0.000 2.586 96 S HA -0.038 4.432 4.470 0.000 0.000 0.256 96 S C 0.861 175.459 174.600 -0.004 0.000 1.392 96 S CA -0.099 58.099 58.200 -0.004 0.000 0.983 96 S CB 0.478 63.674 63.200 -0.007 0.000 0.897 96 S HN 0.744 nan 8.310 nan 0.000 0.566 97 Q N 0.885 120.684 119.800 -0.003 0.000 2.049 97 Q HA -0.056 4.284 4.340 0.000 0.000 0.198 97 Q C 2.287 178.284 176.000 -0.005 0.000 0.971 97 Q CA 1.762 57.564 55.803 -0.002 0.000 0.833 97 Q CB -0.639 28.098 28.738 -0.001 0.000 0.896 97 Q HN 0.881 nan 8.270 nan 0.000 0.434 98 E N 0.533 120.729 120.200 -0.007 0.000 2.118 98 E HA -0.192 4.158 4.350 0.000 0.000 0.195 98 E C 2.105 178.696 176.600 -0.016 0.000 0.992 98 E CA 0.656 57.050 56.400 -0.011 0.000 0.804 98 E CB -0.058 29.636 29.700 -0.011 0.000 0.741 98 E HN 0.166 nan 8.360 nan 0.000 0.458 99 R N 1.066 121.555 120.500 -0.018 0.000 2.073 99 R HA -0.154 4.186 4.340 0.000 0.000 0.234 99 R C 2.424 178.720 176.300 -0.006 0.000 1.134 99 R CA 1.843 57.930 56.100 -0.022 0.000 0.952 99 R CB -0.021 30.265 30.300 -0.023 0.000 0.850 99 R HN 0.120 nan 8.270 nan 0.000 0.433 100 R N -0.697 119.803 120.500 -0.000 0.000 2.193 100 R HA 0.137 4.477 4.340 0.000 0.000 0.213 100 R C 2.002 178.308 176.300 0.011 0.000 1.055 100 R CA 0.959 57.064 56.100 0.009 0.000 0.995 100 R CB -0.260 30.046 30.300 0.009 0.000 0.893 100 R HN 0.116 nan 8.270 nan 0.000 0.459 101 A N 1.989 124.809 122.820 0.000 0.000 1.930 101 A HA 0.016 4.336 4.320 0.000 0.000 0.217 101 A C 2.523 180.101 177.584 -0.010 0.000 1.175 101 A CA 1.421 53.454 52.037 -0.008 0.000 0.627 101 A CB -0.650 18.341 19.000 -0.015 0.000 0.815 101 A HN 0.482 nan 8.150 nan 0.000 0.443 102 A N -0.530 122.291 122.820 0.002 0.000 1.940 102 A HA -0.146 4.174 4.320 0.000 0.000 0.219 102 A C 2.236 179.874 177.584 0.090 0.000 1.176 102 A CA 1.947 53.998 52.037 0.022 0.000 0.631 102 A CB -0.491 18.528 19.000 0.031 0.000 0.814 102 A HN 0.561 nan 8.150 nan 0.000 0.446 103 M N -2.105 117.550 119.600 0.092 0.000 2.248 103 M HA 0.031 4.511 4.480 0.000 0.000 0.265 103 M C 2.351 178.729 176.300 0.129 0.000 1.079 103 M CA 1.250 56.637 55.300 0.145 0.000 1.150 103 M CB -0.184 32.468 32.600 0.086 0.000 1.366 103 M HN 0.372 nan 8.290 nan 0.000 0.433 104 R N 0.810 121.346 120.500 0.060 0.000 2.127 104 R HA -0.122 4.218 4.340 0.000 0.000 0.238 104 R C 2.145 178.453 176.300 0.013 0.000 1.134 104 R CA 1.503 57.627 56.100 0.039 0.000 0.975 104 R CB -0.272 30.038 30.300 0.016 0.000 0.865 104 R HN 0.379 nan 8.270 nan 0.000 0.447 105 A N -0.149 122.642 122.820 -0.048 0.000 1.986 105 A HA -0.204 4.116 4.320 0.000 0.000 0.220 105 A C 1.534 179.001 177.584 -0.195 0.000 1.171 105 A CA 1.312 53.250 52.037 -0.165 0.000 0.640 105 A CB -0.658 18.163 19.000 -0.299 0.000 0.811 105 A HN 0.533 nan 8.150 nan 0.000 0.451 106 Y N -1.216 119.090 120.300 0.011 0.000 2.529 106 Y HA 0.313 4.863 4.550 0.000 0.000 0.290 106 Y C 1.840 177.750 175.900 0.017 0.000 1.177 106 Y CA 0.531 58.640 58.100 0.015 0.000 1.305 106 Y CB 0.156 38.626 38.460 0.016 0.000 1.047 106 Y HN 0.475 nan 8.280 nan 0.000 0.522 107 G N -0.091 108.784 108.800 0.123 0.000 2.141 107 G HA2 -0.194 3.766 3.960 0.000 0.000 0.231 107 G HA3 -0.194 3.766 3.960 0.000 0.000 0.231 107 G C 0.215 175.165 174.900 0.084 0.000 0.984 107 G CA -0.194 44.957 45.100 0.085 0.000 0.660 107 G HN 0.560 nan 8.290 nan 0.000 0.525 108 A N -0.087 122.793 122.820 0.100 0.000 2.371 108 A HA 0.637 4.957 4.320 0.000 0.000 0.257 108 A C 0.397 178.014 177.584 0.056 0.000 1.089 108 A CA 0.085 52.169 52.037 0.078 0.000 0.794 108 A CB 0.386 19.436 19.000 0.083 0.000 1.029 108 A HN 0.461 nan 8.150 nan 0.000 0.488 109 E N 1.083 121.311 120.200 0.046 0.000 2.200 109 E HA 0.416 4.766 4.350 0.000 0.000 0.283 109 E C -1.050 175.570 176.600 0.033 0.000 1.015 109 E CA -0.150 56.272 56.400 0.036 0.000 0.819 109 E CB 1.050 30.769 29.700 0.033 0.000 1.081 109 E HN 0.540 nan 8.360 nan 0.000 0.397 110 L N 4.292 125.532 121.223 0.029 0.000 2.282 110 L HA 0.451 4.791 4.340 0.000 0.000 0.288 110 L C -0.469 176.415 176.870 0.023 0.000 1.033 110 L CA -0.916 53.940 54.840 0.026 0.000 0.807 110 L CB 0.613 42.687 42.059 0.025 0.000 1.209 110 L HN 0.376 nan 8.230 nan 0.000 0.423 111 I N 4.166 124.750 120.570 0.023 0.000 2.377 111 I HA 0.388 4.558 4.170 0.000 0.000 0.293 111 I C -0.081 176.048 176.117 0.020 0.000 0.987 111 I CA -0.061 61.252 61.300 0.021 0.000 1.185 111 I CB 1.626 39.639 38.000 0.022 0.000 1.341 111 I HN 0.364 nan 8.210 nan 0.000 0.455 112 L N 6.684 127.918 121.223 0.017 0.000 2.317 112 L HA 0.744 5.084 4.340 0.000 0.000 0.281 112 L C -0.042 176.836 176.870 0.015 0.000 1.024 112 L CA -1.034 53.815 54.840 0.015 0.000 0.810 112 L CB 1.517 43.584 42.059 0.013 0.000 1.240 112 L HN 0.396 nan 8.230 nan 0.000 0.427 113 V N -1.333 118.590 119.914 0.015 0.000 3.193 113 V HA 0.675 4.795 4.120 0.000 0.000 0.320 113 V C 0.411 176.512 176.094 0.011 0.000 1.112 113 V CA -0.687 61.621 62.300 0.014 0.000 1.026 113 V CB 1.528 33.361 31.823 0.016 0.000 1.128 113 V HN 0.851 nan 8.190 nan 0.000 0.452 114 T N -1.229 113.330 114.554 0.009 0.000 2.899 114 T HA 0.312 4.662 4.350 0.000 0.000 0.295 114 T C 0.816 175.518 174.700 0.005 0.000 1.033 114 T CA -0.014 62.090 62.100 0.006 0.000 1.084 114 T CB 0.724 69.595 68.868 0.005 0.000 0.979 114 T HN 0.777 nan 8.240 nan 0.000 0.532 115 K N 0.618 121.019 120.400 0.003 0.000 2.113 115 K HA -0.210 4.111 4.320 0.000 0.000 0.208 115 K C 2.259 178.858 176.600 -0.001 0.000 1.047 115 K CA 1.942 58.230 56.287 0.000 0.000 0.928 115 K CB -0.134 32.365 32.500 -0.001 0.000 0.716 115 K HN 0.846 nan 8.250 nan 0.000 0.446 116 E N 1.282 121.482 120.200 -0.001 0.000 2.028 116 E HA -0.241 4.110 4.350 0.000 0.000 0.191 116 E C 2.049 178.648 176.600 -0.002 0.000 0.988 116 E CA 1.267 57.665 56.400 -0.003 0.000 0.799 116 E CB 0.076 29.775 29.700 -0.002 0.000 0.755 116 E HN 0.293 nan 8.360 nan 0.000 0.447 117 Q N 0.040 119.841 119.800 0.002 0.000 2.248 117 Q HA -0.090 4.250 4.340 0.000 0.000 0.208 117 Q C 1.130 177.133 176.000 0.005 0.000 0.984 117 Q CA 0.735 56.540 55.803 0.004 0.000 0.875 117 Q CB -0.389 28.354 28.738 0.008 0.000 0.910 117 Q HN 0.446 nan 8.270 nan 0.000 0.433 118 G N 0.131 108.933 108.800 0.004 0.000 2.668 118 G HA2 -0.378 3.582 3.960 0.000 0.000 0.266 118 G HA3 -0.378 3.582 3.960 0.000 0.000 0.266 118 G C 0.467 175.374 174.900 0.011 0.000 1.328 118 G CA 0.263 45.365 45.100 0.003 0.000 0.911 118 G HN 0.273 nan 8.290 nan 0.000 0.567 119 M N -1.133 118.474 119.600 0.011 0.000 2.144 119 M HA -0.122 4.358 4.480 0.000 0.000 0.260 119 M C 2.342 178.663 176.300 0.035 0.000 1.067 119 M CA 2.357 57.673 55.300 0.027 0.000 1.095 119 M CB -0.318 32.297 32.600 0.025 0.000 1.365 119 M HN 0.646 nan 8.290 nan 0.000 0.406 120 E N 0.254 120.466 120.200 0.020 0.000 2.106 120 E HA -0.075 4.275 4.350 0.000 0.000 0.192 120 E C 1.948 178.564 176.600 0.027 0.000 0.984 120 E CA 1.558 57.971 56.400 0.023 0.000 0.806 120 E CB -0.591 29.113 29.700 0.006 0.000 0.750 120 E HN 0.452 nan 8.360 nan 0.000 0.458 121 G N 0.431 109.243 108.800 0.020 0.000 2.421 121 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 121 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 121 G C 1.718 176.635 174.900 0.029 0.000 1.171 121 G CA 1.292 46.404 45.100 0.021 0.000 0.775 121 G HN 0.434 nan 8.290 nan 0.000 0.543 122 A N 0.768 123.608 122.820 0.033 0.000 1.883 122 A HA -0.070 4.250 4.320 0.000 0.000 0.217 122 A C 2.504 180.119 177.584 0.051 0.000 1.186 122 A CA 1.727 53.788 52.037 0.040 0.000 0.624 122 A CB -0.379 18.647 19.000 0.044 0.000 0.822 122 A HN 0.243 nan 8.150 nan 0.000 0.444 123 R N 0.046 120.584 120.500 0.064 0.000 2.091 123 R HA -0.133 4.207 4.340 0.000 0.000 0.238 123 R C 1.629 177.965 176.300 0.060 0.000 1.136 123 R CA 1.676 57.824 56.100 0.079 0.000 0.959 123 R CB -0.893 29.464 30.300 0.094 0.000 0.856 123 R HN 0.566 nan 8.270 nan 0.000 0.437 124 D N 0.765 121.193 120.400 0.047 0.000 2.084 124 D HA -0.101 4.539 4.640 0.000 0.000 0.196 124 D C 2.140 178.461 176.300 0.034 0.000 0.985 124 D CA 0.916 54.938 54.000 0.037 0.000 0.826 124 D CB -0.317 40.501 40.800 0.029 0.000 0.978 124 D HN 0.142 nan 8.370 nan 0.000 0.456 125 L N 0.606 121.848 121.223 0.031 0.000 2.191 125 L HA -0.131 4.209 4.340 0.000 0.000 0.212 125 L C 2.398 179.286 176.870 0.030 0.000 1.103 125 L CA 0.872 55.728 54.840 0.028 0.000 0.769 125 L CB -0.295 41.779 42.059 0.025 0.000 0.908 125 L HN -0.020 nan 8.230 nan 0.000 0.438 126 A N -0.214 122.627 122.820 0.036 0.000 1.898 126 A HA -0.135 4.185 4.320 0.000 0.000 0.214 126 A C 2.148 179.753 177.584 0.034 0.000 1.183 126 A CA 0.953 53.011 52.037 0.036 0.000 0.622 126 A CB -0.507 18.520 19.000 0.044 0.000 0.824 126 A HN 0.272 nan 8.150 nan 0.000 0.444 127 L N 0.116 121.362 121.223 0.038 0.000 2.042 127 L HA -0.089 4.251 4.340 0.000 0.000 0.210 127 L C 2.639 179.526 176.870 0.028 0.000 1.076 127 L CA 2.170 57.031 54.840 0.035 0.000 0.749 127 L CB -0.933 41.149 42.059 0.039 0.000 0.893 127 L HN 0.360 nan 8.230 nan 0.000 0.432 128 A N -0.559 122.277 122.820 0.026 0.000 1.865 128 A HA -0.289 4.031 4.320 0.000 0.000 0.217 128 A C 2.304 179.901 177.584 0.021 0.000 1.191 128 A CA 2.409 54.459 52.037 0.022 0.000 0.623 128 A CB -0.670 18.342 19.000 0.021 0.000 0.826 128 A HN 0.529 nan 8.150 nan 0.000 0.444 129 M N -0.748 118.866 119.600 0.022 0.000 2.144 129 M HA -0.182 4.298 4.480 0.000 0.000 0.260 129 M C 2.518 178.831 176.300 0.021 0.000 1.067 129 M CA 1.841 57.153 55.300 0.021 0.000 1.095 129 M CB -0.394 32.220 32.600 0.023 0.000 1.365 129 M HN 0.512 nan 8.290 nan 0.000 0.406 130 S N -0.089 115.625 115.700 0.022 0.000 2.368 130 S HA -0.145 4.325 4.470 0.000 0.000 0.225 130 S C 1.784 176.395 174.600 0.019 0.000 1.030 130 S CA 1.202 59.414 58.200 0.021 0.000 0.999 130 S CB -0.133 63.080 63.200 0.022 0.000 0.844 130 S HN 0.381 nan 8.310 nan 0.000 0.459 131 E N 1.343 121.554 120.200 0.018 0.000 2.058 131 E HA -0.094 4.256 4.350 0.000 0.000 0.194 131 E C 2.025 178.634 176.600 0.015 0.000 0.997 131 E CA 0.956 57.365 56.400 0.016 0.000 0.801 131 E CB -0.440 29.270 29.700 0.016 0.000 0.746 131 E HN 0.550 nan 8.360 nan 0.000 0.450 132 R N 0.054 120.563 120.500 0.015 0.000 2.377 132 R HA -0.000 4.340 4.340 0.000 0.000 0.207 132 R C 1.045 177.353 176.300 0.015 0.000 1.075 132 R CA 0.589 56.697 56.100 0.014 0.000 1.035 132 R CB -0.338 29.971 30.300 0.015 0.000 0.857 132 R HN 0.262 nan 8.270 nan 0.000 0.475 133 G N 1.568 110.377 108.800 0.016 0.000 2.176 133 G HA2 -0.300 3.660 3.960 0.000 0.000 0.252 133 G HA3 -0.300 3.660 3.960 0.000 0.000 0.252 133 G C 0.371 175.282 174.900 0.019 0.000 1.024 133 G CA 0.401 45.511 45.100 0.017 0.000 0.755 133 G HN 0.506 nan 8.290 nan 0.000 0.507 134 E N -0.464 119.748 120.200 0.020 0.000 2.481 134 E HA 0.402 4.752 4.350 0.000 0.000 0.195 134 E C 1.360 177.976 176.600 0.027 0.000 1.047 134 E CA 0.477 56.891 56.400 0.022 0.000 0.867 134 E CB 0.406 30.119 29.700 0.021 0.000 0.858 134 E HN 1.157 nan 8.360 nan 0.000 0.513 135 G N 0.683 109.499 108.800 0.027 0.000 2.328 135 G HA2 0.016 3.976 3.960 0.000 0.000 0.299 135 G HA3 0.016 3.976 3.960 0.000 0.000 0.299 135 G C -1.567 173.347 174.900 0.023 0.000 1.435 135 G CA -0.979 44.140 45.100 0.031 0.000 0.865 135 G HN -0.166 nan 8.290 nan 0.000 0.601 136 K N 0.477 120.889 120.400 0.020 0.000 2.349 136 K HA 0.376 4.696 4.320 0.000 0.000 0.288 136 K C -0.244 176.354 176.600 -0.002 0.000 1.058 136 K CA -0.548 55.742 56.287 0.006 0.000 0.953 136 K CB 1.071 33.567 32.500 -0.007 0.000 0.997 136 K HN 0.472 nan 8.250 nan 0.000 0.477 137 L N 5.186 126.411 121.223 0.003 0.000 2.349 137 L HA 0.139 4.479 4.340 0.000 0.000 0.275 137 L C 0.867 177.733 176.870 -0.006 0.000 1.115 137 L CA 0.338 55.181 54.840 0.006 0.000 0.820 137 L CB 0.783 42.854 42.059 0.019 0.000 1.135 137 L HN 0.725 nan 8.230 nan 0.000 0.445 138 L N 1.767 122.981 121.223 -0.015 0.000 2.253 138 L HA 0.163 4.503 4.340 0.000 0.000 0.205 138 L C 0.201 177.061 176.870 -0.016 0.000 1.078 138 L CA 0.199 55.021 54.840 -0.030 0.000 0.805 138 L CB -0.137 41.890 42.059 -0.053 0.000 0.963 138 L HN 0.803 nan 8.230 nan 0.000 0.459 139 D N 1.101 121.501 120.400 -0.001 0.000 3.082 139 D HA -0.225 4.415 4.640 0.000 0.000 0.234 139 D C 1.285 177.573 176.300 -0.019 0.000 1.159 139 D CA 0.794 54.810 54.000 0.027 0.000 0.875 139 D CB -0.077 40.758 40.800 0.058 0.000 0.946 139 D HN 0.606 nan 8.370 nan 0.000 0.411 140 Q N 0.112 119.830 119.800 -0.137 0.000 2.248 140 Q HA -0.199 4.141 4.340 0.000 0.000 0.208 140 Q C 1.566 177.409 176.000 -0.261 0.000 0.984 140 Q CA 1.423 57.076 55.803 -0.250 0.000 0.875 140 Q CB -0.337 28.148 28.738 -0.421 0.000 0.910 140 Q HN 0.529 nan 8.270 nan 0.000 0.433 141 F N 0.854 120.836 119.950 0.053 0.000 2.615 141 F HA 0.130 4.657 4.527 0.000 0.000 0.297 141 F C 1.312 177.107 175.800 -0.009 0.000 1.124 141 F CA 0.377 58.391 58.000 0.023 0.000 1.451 141 F CB 0.234 39.244 39.000 0.017 0.000 1.103 141 F HN 0.161 nan 8.300 nan 0.000 0.569 142 N N -1.272 117.517 118.700 0.148 0.000 2.143 142 N HA -0.009 4.731 4.740 0.000 0.000 0.222 142 N C -0.200 175.338 175.510 0.047 0.000 1.264 142 N CA 0.081 53.182 53.050 0.084 0.000 0.897 142 N CB 0.125 38.657 38.487 0.074 0.000 1.092 142 N HN 0.028 nan 8.380 nan 0.000 0.516 143 N N 2.808 121.530 118.700 0.037 0.000 2.411 143 N HA 0.161 4.901 4.740 0.000 0.000 0.259 143 N C -1.850 173.679 175.510 0.031 0.000 1.103 143 N CA -1.444 51.618 53.050 0.021 0.000 0.954 143 N CB 1.765 40.256 38.487 0.006 0.000 1.085 143 N HN -0.092 nan 8.380 nan 0.000 0.485 144 P HA -0.067 nan 4.420 nan 0.000 0.221 144 P C 0.315 177.657 177.300 0.069 0.000 1.145 144 P CA 0.943 64.054 63.100 0.019 0.000 0.795 144 P CB 0.393 32.071 31.700 -0.037 0.000 0.775 145 D N -1.498 118.947 120.400 0.075 0.000 2.312 145 D HA -0.113 4.527 4.640 0.000 0.000 0.211 145 D C 1.716 178.098 176.300 0.136 0.000 0.964 145 D CA 0.633 54.727 54.000 0.156 0.000 0.877 145 D CB -0.510 40.352 40.800 0.103 0.000 0.924 145 D HN 0.161 nan 8.370 nan 0.000 0.515 146 N N 1.394 120.150 118.700 0.094 0.000 2.047 146 N HA -0.083 4.657 4.740 0.000 0.000 0.193 146 N C -1.106 174.504 175.510 0.166 0.000 1.055 146 N CA 1.254 54.358 53.050 0.089 0.000 0.847 146 N CB -1.009 37.522 38.487 0.074 0.000 1.038 146 N HN 0.038 nan 8.380 nan 0.000 0.427 147 P HA -0.138 nan 4.420 nan 0.000 0.220 147 P C 1.286 178.757 177.300 0.286 0.000 1.148 147 P CA 0.953 64.218 63.100 0.274 0.000 0.803 147 P CB -0.349 31.464 31.700 0.189 0.000 0.782 148 Y N 1.847 122.200 120.300 0.087 0.000 2.256 148 Y HA -0.157 4.393 4.550 0.000 0.000 0.288 148 Y C 2.480 178.423 175.900 0.071 0.000 1.155 148 Y CA 0.958 59.117 58.100 0.098 0.000 1.203 148 Y CB -1.260 37.226 38.460 0.044 0.000 0.980 148 Y HN -0.052 nan 8.280 nan 0.000 0.530 149 A N -0.614 122.122 122.820 -0.140 0.000 1.902 149 A HA -0.215 4.105 4.320 0.000 0.000 0.217 149 A C 1.885 179.258 177.584 -0.353 0.000 1.181 149 A CA 1.959 53.779 52.037 -0.361 0.000 0.623 149 A CB -1.110 17.648 19.000 -0.404 0.000 0.818 149 A HN 0.689 nan 8.150 nan 0.000 0.443 150 H N -3.256 115.803 119.070 -0.018 0.000 2.428 150 H HA -0.063 4.493 4.556 0.000 0.000 0.296 150 H C 1.841 177.148 175.328 -0.034 0.000 1.062 150 H CA 1.601 57.640 56.048 -0.016 0.000 1.350 150 H CB -0.202 29.590 29.762 0.050 0.000 1.403 150 H HN 0.663 nan 8.280 nan 0.000 0.533 151 Y N 1.625 121.936 120.300 0.019 0.000 2.224 151 Y HA -0.223 4.327 4.550 0.000 0.000 0.289 151 Y C 2.442 178.256 175.900 -0.144 0.000 1.146 151 Y CA 1.704 59.815 58.100 0.017 0.000 1.182 151 Y CB -0.339 38.206 38.460 0.142 0.000 0.983 151 Y HN 0.253 nan 8.280 nan 0.000 0.524 152 T N -4.338 109.992 114.554 -0.374 0.000 3.057 152 T HA 0.068 4.418 4.350 0.000 0.000 0.254 152 T C 1.395 175.835 174.700 -0.434 0.000 1.094 152 T CA 0.988 62.788 62.100 -0.500 0.000 1.088 152 T CB -0.456 68.142 68.868 -0.451 0.000 0.934 152 T HN 0.480 nan 8.240 nan 0.000 0.497 153 T N -1.142 113.202 114.554 -0.351 0.000 3.272 153 T HA 0.105 4.455 4.350 0.000 0.000 0.247 153 T C 2.033 176.602 174.700 -0.218 0.000 0.990 153 T CA 0.792 62.730 62.100 -0.270 0.000 1.213 153 T CB -0.642 68.099 68.868 -0.211 0.000 1.124 153 T HN 0.166 nan 8.240 nan 0.000 0.401 154 T N 2.041 116.525 114.554 -0.117 0.000 2.607 154 T HA 0.004 4.354 4.350 0.000 0.000 0.267 154 T C 2.213 176.860 174.700 -0.090 0.000 1.049 154 T CA 1.861 63.958 62.100 -0.005 0.000 1.162 154 T CB -1.309 67.693 68.868 0.223 0.000 0.863 154 T HN 0.597 nan 8.240 nan 0.000 0.424 155 G N 2.513 111.208 108.800 -0.175 0.000 2.459 155 G HA2 -0.154 3.806 3.960 0.000 0.000 0.217 155 G HA3 -0.154 3.806 3.960 0.000 0.000 0.217 155 G C -0.664 173.981 174.900 -0.425 0.000 1.183 155 G CA 0.733 45.698 45.100 -0.225 0.000 0.776 155 G HN 0.407 nan 8.290 nan 0.000 0.552 156 P HA -0.038 nan 4.420 nan 0.000 0.218 156 P C 1.604 178.786 177.300 -0.198 0.000 1.148 156 P CA 1.339 63.941 63.100 -0.830 0.000 0.822 156 P CB 0.010 31.198 31.700 -0.853 0.000 0.784 157 E N -0.800 119.304 120.200 -0.159 0.000 2.047 157 E HA -0.113 4.237 4.350 0.000 0.000 0.191 157 E C 2.042 178.645 176.600 0.006 0.000 0.987 157 E CA 0.842 57.209 56.400 -0.055 0.000 0.799 157 E CB -0.564 29.110 29.700 -0.045 0.000 0.752 157 E HN 0.232 nan 8.360 nan 0.000 0.449 158 I N 0.770 121.363 120.570 0.037 0.000 2.163 158 I HA -0.276 3.894 4.170 0.000 0.000 0.243 158 I C 2.392 178.572 176.117 0.106 0.000 1.085 158 I CA 1.102 62.449 61.300 0.078 0.000 1.347 158 I CB -0.330 37.743 38.000 0.122 0.000 1.044 158 I HN 0.392 nan 8.210 nan 0.000 0.408 159 W N 2.384 123.690 121.300 0.010 0.000 2.335 159 W HA -0.268 4.392 4.660 0.000 0.000 0.311 159 W C 2.771 179.288 176.519 -0.002 0.000 1.213 159 W CA 1.690 59.069 57.345 0.057 0.000 1.274 159 W CB -0.260 29.354 29.460 0.257 0.000 1.148 159 W HN 0.119 nan 8.180 nan 0.000 0.498 160 R N 0.534 121.068 120.500 0.057 0.000 2.075 160 R HA -0.190 4.150 4.340 0.000 0.000 0.232 160 R C 2.325 178.533 176.300 -0.153 0.000 1.126 160 R CA 1.919 57.979 56.100 -0.067 0.000 0.963 160 R CB -0.553 29.756 30.300 0.014 0.000 0.858 160 R HN 0.299 nan 8.270 nan 0.000 0.435 161 Q N -0.545 119.176 119.800 -0.132 0.000 2.172 161 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 161 Q C 1.555 177.361 176.000 -0.324 0.000 0.964 161 Q CA 1.866 57.564 55.803 -0.175 0.000 0.855 161 Q CB 0.229 28.898 28.738 -0.115 0.000 0.918 161 Q HN 0.460 nan 8.270 nan 0.000 0.444 162 T N -3.092 111.237 114.554 -0.376 0.000 3.144 162 T HA 0.146 4.496 4.350 0.000 0.000 0.249 162 T C 0.553 174.973 174.700 -0.467 0.000 1.089 162 T CA 0.125 61.919 62.100 -0.510 0.000 0.989 162 T CB 0.193 68.788 68.868 -0.455 0.000 0.992 162 T HN 0.022 nan 8.240 nan 0.000 0.540 163 S N 0.804 116.242 115.700 -0.436 0.000 3.559 163 S HA -0.133 4.337 4.470 0.000 0.000 0.369 163 S C 1.574 175.802 174.600 -0.621 0.000 0.987 163 S CA 0.855 58.797 58.200 -0.429 0.000 1.187 163 S CB -1.901 61.133 63.200 -0.277 0.000 0.914 163 S HN 1.741 nan 8.310 nan 0.000 0.480 164 G N 0.361 108.495 108.800 -1.110 0.000 2.196 164 G HA2 -0.409 3.551 3.960 0.000 0.000 0.268 164 G HA3 -0.409 3.551 3.960 0.000 0.000 0.268 164 G C 0.699 175.157 174.900 -0.737 0.000 0.975 164 G CA 0.933 45.080 45.100 -1.589 0.000 0.648 164 G HN 0.687 nan 8.290 nan 0.000 0.538 165 R N -0.435 119.792 120.500 -0.455 0.000 2.236 165 R HA 0.290 4.630 4.340 0.000 0.000 0.208 165 R C 1.780 178.013 176.300 -0.112 0.000 1.036 165 R CA 0.367 56.335 56.100 -0.220 0.000 1.001 165 R CB 0.184 30.377 30.300 -0.177 0.000 0.896 165 R HN 0.630 nan 8.270 nan 0.000 0.464 166 I N 2.112 122.609 120.570 -0.122 0.000 2.845 166 I HA -0.197 3.973 4.170 0.000 0.000 0.296 166 I C 1.138 177.328 176.117 0.121 0.000 1.216 166 I CA 1.090 62.417 61.300 0.045 0.000 1.438 166 I CB 0.909 38.985 38.000 0.126 0.000 1.342 166 I HN 0.225 nan 8.210 nan 0.000 0.577 167 T N 3.274 117.927 114.554 0.165 0.000 2.954 167 T HA 0.275 4.625 4.350 0.000 0.000 0.252 167 T C 0.431 175.087 174.700 -0.074 0.000 0.983 167 T CA -0.106 62.050 62.100 0.093 0.000 0.941 167 T CB -0.004 68.964 68.868 0.166 0.000 1.141 167 T HN 0.680 nan 8.240 nan 0.000 0.500 168 H N -0.377 118.791 119.070 0.163 0.000 2.806 168 H HA 0.545 5.101 4.556 0.000 0.000 0.367 168 H C -2.119 173.363 175.328 0.256 0.000 1.136 168 H CA -0.850 55.304 56.048 0.177 0.000 1.178 168 H CB 2.308 32.145 29.762 0.124 0.000 1.718 168 H HN 0.200 nan 8.280 nan 0.000 0.540 169 F N 2.754 122.823 119.950 0.198 0.000 2.507 169 F HA 0.424 4.951 4.527 0.000 0.000 0.328 169 F C -1.375 174.511 175.800 0.143 0.000 1.136 169 F CA -0.588 57.506 58.000 0.157 0.000 0.930 169 F CB 1.058 40.138 39.000 0.133 0.000 1.166 169 F HN 0.177 nan 8.300 nan 0.000 0.436 170 V N 4.659 124.257 119.914 -0.527 0.000 2.495 170 V HA 0.698 4.818 4.120 0.000 0.000 0.298 170 V C -0.655 175.072 176.094 -0.611 0.000 1.031 170 V CA -0.629 61.441 62.300 -0.382 0.000 0.871 170 V CB 1.585 33.310 31.823 -0.164 0.000 0.988 170 V HN 0.795 nan 8.190 nan 0.000 0.432 171 S N 3.117 118.611 115.700 -0.342 0.000 2.614 171 S HA 0.476 4.946 4.470 0.000 0.000 0.275 171 S C -0.517 174.049 174.600 -0.056 0.000 1.161 171 S CA -0.475 57.588 58.200 -0.228 0.000 0.969 171 S CB 1.747 64.853 63.200 -0.157 0.000 1.059 171 S HN 0.677 nan 8.310 nan 0.000 0.482 172 S N 5.045 120.724 115.700 -0.035 0.000 2.531 172 S HA 0.342 4.812 4.470 0.000 0.000 0.279 172 S C 0.047 174.677 174.600 0.050 0.000 1.305 172 S CA -0.158 58.045 58.200 0.005 0.000 1.058 172 S CB 0.157 63.356 63.200 -0.002 0.000 0.899 172 S HN 0.738 nan 8.310 nan 0.000 0.493 173 M N 3.348 122.995 119.600 0.079 0.000 2.113 173 M HA 0.359 4.839 4.480 0.000 0.000 0.352 173 M C 1.144 177.563 176.300 0.199 0.000 1.170 173 M CA -0.395 54.990 55.300 0.141 0.000 1.053 173 M CB 1.208 33.895 32.600 0.145 0.000 1.601 173 M HN 0.846 nan 8.290 nan 0.000 0.459 174 G N 0.743 109.693 108.800 0.249 0.000 2.463 174 G HA2 -0.001 3.959 3.960 0.000 0.000 0.211 174 G HA3 -0.001 3.959 3.960 0.000 0.000 0.211 174 G C 1.167 176.417 174.900 0.583 0.000 1.881 174 G CA 0.495 45.800 45.100 0.343 0.000 0.722 174 G HN 0.625 nan 8.290 nan 0.000 0.709 175 T N -1.275 113.530 114.554 0.418 0.000 3.023 175 T HA 0.067 4.417 4.350 0.000 0.000 0.266 175 T C 1.666 176.539 174.700 0.290 0.000 1.093 175 T CA 2.446 64.804 62.100 0.430 0.000 1.129 175 T CB -0.493 68.438 68.868 0.105 0.000 0.899 175 T HN 1.654 nan 8.240 nan 0.000 0.491 176 T N -2.868 111.835 114.554 0.247 0.000 5.686 176 T HA -0.196 4.154 4.350 0.000 0.000 0.270 176 T C 1.633 176.460 174.700 0.211 0.000 2.203 176 T CA 1.258 63.500 62.100 0.238 0.000 3.730 176 T CB -2.392 66.660 68.868 0.308 0.000 0.770 176 T HN 0.777 nan 8.240 nan 0.000 1.144 177 G N 0.831 109.733 108.800 0.170 0.000 2.422 177 G HA2 -0.041 3.919 3.960 0.000 0.000 0.218 177 G HA3 -0.041 3.919 3.960 0.000 0.000 0.218 177 G C 1.398 176.355 174.900 0.095 0.000 1.146 177 G CA 1.650 46.857 45.100 0.179 0.000 0.769 177 G HN 0.696 nan 8.290 nan 0.000 0.547 178 T N 0.801 115.258 114.554 -0.161 0.000 2.732 178 T HA -0.026 4.324 4.350 0.000 0.000 0.261 178 T C 2.287 176.968 174.700 -0.033 0.000 1.040 178 T CA 0.902 62.673 62.100 -0.547 0.000 1.145 178 T CB -0.129 68.485 68.868 -0.424 0.000 0.866 178 T HN 0.223 nan 8.240 nan 0.000 0.427 179 I N 0.842 121.505 120.570 0.156 0.000 2.226 179 I HA -0.214 3.956 4.170 0.000 0.000 0.245 179 I C 2.381 178.617 176.117 0.199 0.000 1.100 179 I CA 1.237 62.721 61.300 0.307 0.000 1.374 179 I CB -0.223 37.967 38.000 0.317 0.000 1.057 179 I HN 0.231 nan 8.210 nan 0.000 0.413 180 T N 0.208 114.865 114.554 0.171 0.000 2.684 180 T HA -0.135 4.215 4.350 0.000 0.000 0.267 180 T C 1.618 176.384 174.700 0.110 0.000 1.036 180 T CA 1.541 63.709 62.100 0.114 0.000 1.148 180 T CB -0.728 68.212 68.868 0.120 0.000 0.863 180 T HN 0.618 nan 8.240 nan 0.000 0.436 181 G N 0.362 109.259 108.800 0.162 0.000 2.408 181 G HA2 -0.064 3.896 3.960 0.000 0.000 0.215 181 G HA3 -0.064 3.896 3.960 0.000 0.000 0.215 181 G C 1.690 176.718 174.900 0.214 0.000 1.156 181 G CA 0.391 45.632 45.100 0.235 0.000 0.793 181 G HN 0.416 nan 8.290 nan 0.000 0.535 182 V N 0.819 120.784 119.914 0.084 0.000 2.358 182 V HA -0.158 3.962 4.120 0.000 0.000 0.246 182 V C 3.020 179.073 176.094 -0.069 0.000 1.047 182 V CA 2.131 64.377 62.300 -0.090 0.000 1.035 182 V CB -0.098 31.413 31.823 -0.521 0.000 0.658 182 V HN 0.470 nan 8.190 nan 0.000 0.452 183 S N -0.347 115.335 115.700 -0.029 0.000 2.348 183 S HA -0.265 4.205 4.470 0.000 0.000 0.221 183 S C 2.199 176.812 174.600 0.021 0.000 1.033 183 S CA 1.860 60.056 58.200 -0.007 0.000 1.010 183 S CB -0.313 62.906 63.200 0.031 0.000 0.891 183 S HN 0.504 nan 8.310 nan 0.000 0.442 184 R N -0.917 119.628 120.500 0.076 0.000 2.133 184 R HA -0.146 4.194 4.340 0.000 0.000 0.247 184 R C 2.111 178.541 176.300 0.217 0.000 1.151 184 R CA 2.140 58.297 56.100 0.095 0.000 0.971 184 R CB -0.470 29.875 30.300 0.074 0.000 0.866 184 R HN 0.613 nan 8.270 nan 0.000 0.447 185 F N 0.247 120.288 119.950 0.153 0.000 2.234 185 F HA -0.015 4.512 4.527 0.000 0.000 0.296 185 F C 1.701 177.398 175.800 -0.171 0.000 1.089 185 F CA 0.923 58.941 58.000 0.030 0.000 1.343 185 F CB 0.071 38.996 39.000 -0.126 0.000 1.040 185 F HN -0.078 nan 8.300 nan 0.000 0.498 186 L N 0.080 121.183 121.223 -0.201 0.000 2.093 186 L HA -0.170 4.170 4.340 0.000 0.000 0.208 186 L C 2.553 179.186 176.870 -0.395 0.000 1.085 186 L CA 0.743 55.359 54.840 -0.373 0.000 0.755 186 L CB -0.648 41.326 42.059 -0.142 0.000 0.904 186 L HN 0.019 nan 8.230 nan 0.000 0.435 187 R N 0.752 121.109 120.500 -0.238 0.000 2.127 187 R HA -0.161 4.179 4.340 0.000 0.000 0.238 187 R C 1.665 177.808 176.300 -0.262 0.000 1.134 187 R CA 1.044 57.025 56.100 -0.197 0.000 0.975 187 R CB -0.666 29.561 30.300 -0.122 0.000 0.865 187 R HN 0.546 nan 8.270 nan 0.000 0.447 188 E N 0.989 120.977 120.200 -0.353 0.000 2.516 188 E HA -0.067 4.283 4.350 0.000 0.000 0.199 188 E C 0.004 176.322 176.600 -0.470 0.000 1.069 188 E CA 0.262 56.444 56.400 -0.364 0.000 0.876 188 E CB 0.161 29.637 29.700 -0.373 0.000 0.843 188 E HN 0.231 nan 8.360 nan 0.000 0.530 189 Q N 0.249 119.716 119.800 -0.554 0.000 2.214 189 Q HA 0.157 4.497 4.340 0.000 0.000 0.251 189 Q C 0.702 176.535 176.000 -0.279 0.000 0.936 189 Q CA -0.132 55.331 55.803 -0.566 0.000 0.894 189 Q CB 1.432 29.568 28.738 -1.003 0.000 1.252 189 Q HN 0.075 nan 8.270 nan 0.000 0.448 190 E N 1.410 121.513 120.200 -0.163 0.000 2.017 190 E HA -0.136 4.214 4.350 0.000 0.000 0.193 190 E C 0.156 176.734 176.600 -0.035 0.000 0.997 190 E CA 0.887 57.245 56.400 -0.071 0.000 0.804 190 E CB 0.216 29.904 29.700 -0.020 0.000 0.757 190 E HN 0.362 nan 8.360 nan 0.000 0.448 191 K N 1.963 122.381 120.400 0.029 0.000 2.484 191 K HA 0.017 4.337 4.320 0.000 0.000 0.280 191 K C -2.471 174.145 176.600 0.026 0.000 1.013 191 K CA -1.209 55.122 56.287 0.074 0.000 1.029 191 K CB 0.529 33.154 32.500 0.209 0.000 0.902 191 K HN -0.158 nan 8.250 nan 0.000 0.481 192 P HA 0.152 nan 4.420 nan 0.000 0.277 192 P C -1.347 175.951 177.300 -0.004 0.000 1.240 192 P CA -0.587 62.504 63.100 -0.016 0.000 0.798 192 P CB 1.115 32.803 31.700 -0.020 0.000 0.979 193 V N 1.285 121.186 119.914 -0.023 0.000 2.733 193 V HA 0.291 4.411 4.120 0.000 0.000 0.306 193 V C -0.188 175.883 176.094 -0.038 0.000 1.084 193 V CA -0.536 61.755 62.300 -0.016 0.000 0.905 193 V CB 2.135 33.991 31.823 0.056 0.000 1.010 193 V HN 0.459 nan 8.190 nan 0.000 0.424 194 T N 6.095 120.577 114.554 -0.119 0.000 2.780 194 T HA 0.482 4.832 4.350 0.000 0.000 0.294 194 T C -0.121 174.637 174.700 0.096 0.000 0.949 194 T CA -0.132 61.935 62.100 -0.056 0.000 1.074 194 T CB 0.368 69.137 68.868 -0.164 0.000 0.910 194 T HN 0.310 nan 8.240 nan 0.000 0.501 195 I N 4.569 125.219 120.570 0.133 0.000 2.312 195 I HA 0.296 4.466 4.170 0.000 0.000 0.290 195 I C -0.067 176.166 176.117 0.194 0.000 1.008 195 I CA -0.795 60.638 61.300 0.222 0.000 1.226 195 I CB 0.824 38.938 38.000 0.190 0.000 1.371 195 I HN 0.314 nan 8.210 nan 0.000 0.468 196 V N 5.949 125.977 119.914 0.191 0.000 2.357 196 V HA 0.670 4.790 4.120 0.000 0.000 0.284 196 V C 0.672 176.825 176.094 0.098 0.000 1.018 196 V CA -0.589 61.790 62.300 0.132 0.000 0.841 196 V CB 1.492 33.381 31.823 0.110 0.000 0.991 196 V HN 0.882 nan 8.190 nan 0.000 0.437 197 G N 4.585 113.457 108.800 0.120 0.000 2.389 197 G HA2 0.753 4.713 3.960 0.000 0.000 0.328 197 G HA3 0.753 4.713 3.960 0.000 0.000 0.328 197 G C -0.997 173.946 174.900 0.072 0.000 1.133 197 G CA -0.618 44.550 45.100 0.113 0.000 0.891 197 G HN 0.585 nan 8.290 nan 0.000 0.485 198 L N 0.620 121.872 121.223 0.047 0.000 2.354 198 L HA 0.655 4.995 4.340 0.000 0.000 0.269 198 L C -0.083 176.803 176.870 0.026 0.000 1.005 198 L CA -0.890 53.967 54.840 0.027 0.000 0.819 198 L CB 2.238 44.298 42.059 0.002 0.000 1.311 198 L HN 0.748 nan 8.230 nan 0.000 0.423 199 Q N 1.965 121.773 119.800 0.012 0.000 2.456 199 Q HA 0.619 4.959 4.340 0.000 0.000 0.284 199 Q C -2.978 173.002 176.000 -0.033 0.000 1.061 199 Q CA -2.066 53.732 55.803 -0.008 0.000 0.799 199 Q CB 2.950 31.691 28.738 0.005 0.000 1.445 199 Q HN 0.223 nan 8.270 nan 0.000 0.411 200 P HA 0.058 nan 4.420 nan 0.000 0.275 200 P C -0.667 176.583 177.300 -0.082 0.000 1.228 200 P CA -0.010 63.039 63.100 -0.086 0.000 0.786 200 P CB 0.941 32.571 31.700 -0.118 0.000 0.927 201 E N 1.019 121.165 120.200 -0.090 0.000 2.422 201 E HA 0.002 4.352 4.350 0.000 0.000 0.260 201 E C 0.152 176.695 176.600 -0.095 0.000 1.108 201 E CA -0.098 56.260 56.400 -0.070 0.000 0.943 201 E CB 0.391 30.055 29.700 -0.059 0.000 0.961 201 E HN 0.397 nan 8.360 nan 0.000 0.443 202 E N 0.270 120.433 120.200 -0.062 0.000 2.414 202 E HA 0.037 4.387 4.350 0.000 0.000 0.263 202 E C 0.722 177.272 176.600 -0.083 0.000 1.000 202 E CA 0.701 57.062 56.400 -0.066 0.000 0.914 202 E CB 0.607 30.283 29.700 -0.040 0.000 0.948 202 E HN 0.850 nan 8.360 nan 0.000 0.444 203 G N 2.860 111.604 108.800 -0.094 0.000 2.268 203 G HA2 -0.293 3.667 3.960 0.000 0.000 0.240 203 G HA3 -0.293 3.667 3.960 0.000 0.000 0.240 203 G C 0.475 175.289 174.900 -0.143 0.000 1.010 203 G CA 0.187 45.230 45.100 -0.096 0.000 0.618 203 G HN 0.493 nan 8.290 nan 0.000 0.516 204 S N 0.165 115.742 115.700 -0.205 0.000 2.565 204 S HA 0.581 5.052 4.470 0.000 0.000 0.276 204 S C 0.265 174.760 174.600 -0.174 0.000 1.326 204 S CA 0.661 58.699 58.200 -0.270 0.000 1.045 204 S CB 1.608 64.584 63.200 -0.373 0.000 0.918 204 S HN 0.932 nan 8.310 nan 0.000 0.505 205 S N 2.910 118.523 115.700 -0.145 0.000 2.530 205 S HA 0.612 5.082 4.470 0.000 0.000 0.322 205 S C -0.849 173.703 174.600 -0.080 0.000 1.085 205 S CA -0.728 57.411 58.200 -0.101 0.000 1.096 205 S CB -0.131 63.025 63.200 -0.074 0.000 0.988 205 S HN 0.589 nan 8.310 nan 0.000 0.466 206 I N 6.159 126.686 120.570 -0.072 0.000 2.493 206 I HA 0.330 4.500 4.170 0.000 0.000 0.279 206 I C -2.429 173.680 176.117 -0.012 0.000 1.045 206 I CA -2.346 58.927 61.300 -0.045 0.000 1.106 206 I CB 2.051 40.015 38.000 -0.060 0.000 1.216 206 I HN 0.415 nan 8.210 nan 0.000 0.459 207 P HA 0.031 nan 4.420 nan 0.000 0.261 207 P C 0.974 178.327 177.300 0.088 0.000 1.173 207 P CA 0.991 64.141 63.100 0.083 0.000 0.760 207 P CB 0.583 32.403 31.700 0.199 0.000 0.783 208 G N 2.184 111.021 108.800 0.062 0.000 2.279 208 G HA2 -0.203 3.757 3.960 0.000 0.000 0.223 208 G HA3 -0.203 3.757 3.960 0.000 0.000 0.223 208 G C 0.178 175.114 174.900 0.060 0.000 1.015 208 G CA 0.245 45.389 45.100 0.073 0.000 0.621 208 G HN 0.679 nan 8.290 nan 0.000 0.506 209 I N -1.866 118.712 120.570 0.013 0.000 3.294 209 I HA 1.004 5.174 4.170 0.000 0.000 0.311 209 I C -0.386 175.644 176.117 -0.144 0.000 1.111 209 I CA -1.437 59.851 61.300 -0.020 0.000 0.976 209 I CB 2.176 40.171 38.000 -0.008 0.000 1.260 209 I HN 0.511 nan 8.210 nan 0.000 0.474 210 R N 1.115 121.437 120.500 -0.296 0.000 2.692 210 R HA 0.480 4.820 4.340 0.000 0.000 0.269 210 R C -1.571 174.407 176.300 -0.537 0.000 1.030 210 R CA -1.021 54.805 56.100 -0.458 0.000 0.882 210 R CB 1.519 31.410 30.300 -0.682 0.000 1.250 210 R HN 0.775 nan 8.270 nan 0.000 0.465 211 R N 1.913 122.173 120.500 -0.399 0.000 2.210 211 R HA 0.180 4.520 4.340 0.000 0.000 0.338 211 R C -1.058 175.060 176.300 -0.303 0.000 1.062 211 R CA -0.367 55.577 56.100 -0.260 0.000 0.902 211 R CB 0.483 30.692 30.300 -0.150 0.000 1.050 211 R HN 0.561 nan 8.270 nan 0.000 0.461 212 W N 5.794 127.045 121.300 -0.082 0.000 2.218 212 W HA 0.255 4.915 4.660 0.000 0.000 0.326 212 W C -1.601 174.890 176.519 -0.046 0.000 1.276 212 W CA -1.918 55.378 57.345 -0.083 0.000 1.210 212 W CB 0.429 29.819 29.460 -0.117 0.000 1.143 212 W HN 0.463 nan 8.180 nan 0.000 0.563 213 P HA -0.003 nan 4.420 nan 0.000 0.267 213 P C 0.601 178.044 177.300 0.239 0.000 1.205 213 P CA 0.440 63.639 63.100 0.166 0.000 0.765 213 P CB 0.830 32.570 31.700 0.068 0.000 0.828 214 A N 4.376 127.297 122.820 0.167 0.000 1.916 214 A HA -0.302 4.018 4.320 0.000 0.000 0.224 214 A C 1.229 178.902 177.584 0.148 0.000 1.366 214 A CA 1.981 54.103 52.037 0.141 0.000 0.692 214 A CB -1.104 17.962 19.000 0.110 0.000 0.841 214 A HN 0.709 nan 8.150 nan 0.000 0.480 215 E N -2.405 117.924 120.200 0.215 0.000 2.511 215 E HA 0.276 4.626 4.350 0.000 0.000 0.214 215 E C -1.203 175.285 176.600 -0.186 0.000 1.062 215 E CA -0.131 56.291 56.400 0.037 0.000 1.213 215 E CB 0.239 29.918 29.700 -0.034 0.000 1.214 215 E HN 0.724 nan 8.360 nan 0.000 0.441 216 Y N -0.116 120.183 120.300 -0.001 0.000 2.685 216 Y HA 0.233 4.783 4.550 0.000 0.000 0.284 216 Y C 0.052 175.857 175.900 -0.157 0.000 0.944 216 Y CA -0.722 57.356 58.100 -0.036 0.000 1.107 216 Y CB 0.304 38.777 38.460 0.023 0.000 1.188 216 Y HN 0.102 nan 8.280 nan 0.000 0.635 217 M N 2.407 121.907 119.600 -0.167 0.000 2.226 217 M HA 0.223 4.703 4.480 0.000 0.000 0.324 217 M C -2.075 173.851 176.300 -0.623 0.000 1.112 217 M CA -1.867 53.118 55.300 -0.525 0.000 1.176 217 M CB -0.074 32.299 32.600 -0.378 0.000 1.430 217 M HN 0.114 nan 8.290 nan 0.000 0.462 218 P HA 0.039 nan 4.420 nan 0.000 0.268 218 P C 0.738 177.942 177.300 -0.160 0.000 1.208 218 P CA 0.084 62.862 63.100 -0.538 0.000 0.777 218 P CB 0.058 31.535 31.700 -0.371 0.000 0.875 219 G N 2.416 111.172 108.800 -0.073 0.000 2.475 219 G HA2 -0.263 3.697 3.960 0.000 0.000 0.220 219 G HA3 -0.263 3.697 3.960 0.000 0.000 0.220 219 G C 1.291 176.205 174.900 0.023 0.000 1.125 219 G CA 0.828 45.919 45.100 -0.016 0.000 0.755 219 G HN 0.703 nan 8.290 nan 0.000 0.565 220 I N -2.762 117.842 120.570 0.057 0.000 3.111 220 I HA 0.312 4.483 4.170 0.000 0.000 0.272 220 I C 1.133 177.307 176.117 0.096 0.000 1.268 220 I CA -0.482 60.859 61.300 0.068 0.000 1.467 220 I CB -0.262 37.792 38.000 0.091 0.000 1.087 220 I HN 0.008 nan 8.210 nan 0.000 0.467 221 F N 3.692 123.609 119.950 -0.056 0.000 2.518 221 F HA 0.243 4.770 4.527 0.000 0.000 0.359 221 F C 0.428 176.200 175.800 -0.046 0.000 1.118 221 F CA -0.051 57.918 58.000 -0.052 0.000 1.287 221 F CB 0.403 39.344 39.000 -0.100 0.000 1.132 221 F HN 0.041 nan 8.300 nan 0.000 0.587 222 N N 4.572 122.769 118.700 -0.839 0.000 2.664 222 N HA 0.257 4.997 4.740 0.000 0.000 0.257 222 N C 0.334 175.267 175.510 -0.961 0.000 1.108 222 N CA 0.218 52.886 53.050 -0.637 0.000 0.822 222 N CB 1.397 39.678 38.487 -0.343 0.000 1.199 222 N HN 0.797 nan 8.380 nan 0.000 0.529 223 A N 2.109 124.436 122.820 -0.822 0.000 2.009 223 A HA -0.232 4.088 4.320 0.000 0.000 0.222 223 A C 1.998 179.437 177.584 -0.242 0.000 1.175 223 A CA 2.438 54.212 52.037 -0.438 0.000 0.651 223 A CB -0.595 18.401 19.000 -0.007 0.000 0.815 223 A HN 0.742 nan 8.150 nan 0.000 0.459 224 S N -0.718 114.853 115.700 -0.215 0.000 2.515 224 S HA 0.071 4.541 4.470 0.000 0.000 0.231 224 S C 1.530 176.059 174.600 -0.119 0.000 0.987 224 S CA 1.072 59.197 58.200 -0.126 0.000 0.936 224 S CB -0.480 62.656 63.200 -0.106 0.000 0.766 224 S HN 0.480 nan 8.310 nan 0.000 0.528 225 L N 1.163 122.279 121.223 -0.178 0.000 2.492 225 L HA 0.269 4.609 4.340 0.000 0.000 0.223 225 L C -0.174 176.674 176.870 -0.037 0.000 1.132 225 L CA 0.023 54.796 54.840 -0.112 0.000 0.850 225 L CB 0.200 42.176 42.059 -0.139 0.000 0.966 225 L HN 0.204 nan 8.230 nan 0.000 0.454 226 V N -0.066 119.831 119.914 -0.027 0.000 2.357 226 V HA 0.134 4.254 4.120 0.000 0.000 0.284 226 V C 0.330 176.472 176.094 0.079 0.000 1.018 226 V CA -0.566 61.783 62.300 0.081 0.000 0.841 226 V CB 1.592 33.529 31.823 0.192 0.000 0.991 226 V HN 0.096 nan 8.190 nan 0.000 0.437 227 D N 2.881 123.331 120.400 0.084 0.000 2.137 227 D HA 0.020 4.660 4.640 0.000 0.000 0.202 227 D C 0.512 176.863 176.300 0.086 0.000 0.970 227 D CA 1.162 55.205 54.000 0.071 0.000 0.837 227 D CB 0.759 41.597 40.800 0.064 0.000 0.981 227 D HN 0.661 nan 8.370 nan 0.000 0.475 228 E N -0.197 120.066 120.200 0.106 0.000 2.331 228 E HA 0.450 4.800 4.350 0.000 0.000 0.275 228 E C -1.322 175.343 176.600 0.109 0.000 0.895 228 E CA -0.536 55.924 56.400 0.100 0.000 0.753 228 E CB 3.490 33.247 29.700 0.094 0.000 1.216 228 E HN -0.266 nan 8.360 nan 0.000 0.434 229 V N 3.695 123.668 119.914 0.099 0.000 2.378 229 V HA 0.311 4.431 4.120 0.000 0.000 0.288 229 V C -0.861 175.273 176.094 0.067 0.000 1.016 229 V CA -0.699 61.657 62.300 0.094 0.000 0.840 229 V CB 0.959 32.844 31.823 0.104 0.000 0.994 229 V HN 0.452 nan 8.190 nan 0.000 0.431 230 L N 3.972 125.228 121.223 0.054 0.000 2.344 230 L HA 0.637 4.977 4.340 0.000 0.000 0.272 230 L C -0.106 176.781 176.870 0.029 0.000 1.035 230 L CA -0.372 54.492 54.840 0.039 0.000 0.807 230 L CB 1.407 43.485 42.059 0.032 0.000 1.237 230 L HN 0.505 nan 8.230 nan 0.000 0.442 231 D N 1.534 121.949 120.400 0.024 0.000 2.177 231 D HA 0.540 5.180 4.640 0.000 0.000 0.247 231 D C -0.456 175.854 176.300 0.017 0.000 1.063 231 D CA -0.056 53.953 54.000 0.015 0.000 0.867 231 D CB 1.436 42.246 40.800 0.017 0.000 1.168 231 D HN 0.071 nan 8.370 nan 0.000 0.445 232 I N 1.820 122.392 120.570 0.004 0.000 2.474 232 I HA 0.138 4.308 4.170 0.000 0.000 0.294 232 I C 0.054 176.178 176.117 0.012 0.000 1.005 232 I CA -0.600 60.708 61.300 0.014 0.000 1.113 232 I CB 1.587 39.584 38.000 -0.005 0.000 1.289 232 I HN 0.391 nan 8.210 nan 0.000 0.436 233 H N 5.638 124.690 119.070 -0.030 0.000 2.580 233 H HA 0.120 4.676 4.556 0.000 0.000 0.322 233 H C 0.886 176.189 175.328 -0.040 0.000 1.082 233 H CA 0.255 56.283 56.048 -0.033 0.000 1.383 233 H CB 1.575 31.320 29.762 -0.029 0.000 1.450 233 H HN 0.714 nan 8.280 nan 0.000 0.505 234 Q N 4.249 123.888 119.800 -0.269 0.000 2.118 234 Q HA -0.275 4.065 4.340 0.000 0.000 0.211 234 Q C 1.428 177.479 176.000 0.085 0.000 0.998 234 Q CA 2.001 57.743 55.803 -0.102 0.000 0.872 234 Q CB 0.017 28.641 28.738 -0.189 0.000 0.925 234 Q HN 0.695 nan 8.270 nan 0.000 0.414 235 N N 0.136 119.060 118.700 0.372 0.000 2.120 235 N HA -0.182 4.559 4.740 0.000 0.000 0.188 235 N C 1.428 176.981 175.510 0.071 0.000 1.024 235 N CA 1.665 54.824 53.050 0.182 0.000 0.852 235 N CB -0.233 38.321 38.487 0.112 0.000 1.003 235 N HN 0.340 nan 8.380 nan 0.000 0.424 236 D N 0.215 120.674 120.400 0.099 0.000 2.178 236 D HA 0.006 4.646 4.640 0.000 0.000 0.202 236 D C 1.750 178.048 176.300 -0.003 0.000 0.974 236 D CA 1.120 55.134 54.000 0.023 0.000 0.841 236 D CB -0.101 40.718 40.800 0.032 0.000 0.953 236 D HN 0.307 nan 8.370 nan 0.000 0.478 237 A N 0.369 123.187 122.820 -0.003 0.000 1.897 237 A HA -0.114 4.206 4.320 0.000 0.000 0.215 237 A C 2.122 179.654 177.584 -0.086 0.000 1.181 237 A CA 1.386 53.395 52.037 -0.046 0.000 0.620 237 A CB -0.535 18.433 19.000 -0.054 0.000 0.821 237 A HN 0.290 nan 8.150 nan 0.000 0.443 238 E N 0.011 120.158 120.200 -0.088 0.000 2.106 238 E HA -0.156 4.194 4.350 0.000 0.000 0.192 238 E C 1.711 178.224 176.600 -0.145 0.000 0.984 238 E CA 1.023 57.335 56.400 -0.148 0.000 0.806 238 E CB -0.168 29.459 29.700 -0.121 0.000 0.750 238 E HN 0.512 nan 8.360 nan 0.000 0.458 239 N N 0.249 118.898 118.700 -0.085 0.000 2.142 239 N HA -0.096 4.644 4.740 0.000 0.000 0.186 239 N C 1.867 177.340 175.510 -0.061 0.000 1.023 239 N CA 1.463 54.471 53.050 -0.068 0.000 0.852 239 N CB -0.476 37.984 38.487 -0.045 0.000 0.998 239 N HN 0.103 nan 8.380 nan 0.000 0.424 240 T N 1.804 116.324 114.554 -0.056 0.000 2.821 240 T HA -0.086 4.264 4.350 0.000 0.000 0.267 240 T C 1.905 176.578 174.700 -0.045 0.000 1.046 240 T CA 0.806 62.880 62.100 -0.042 0.000 1.139 240 T CB -0.090 68.754 68.868 -0.039 0.000 0.871 240 T HN 0.257 nan 8.240 nan 0.000 0.454 241 M N 1.035 120.582 119.600 -0.089 0.000 2.080 241 M HA -0.150 4.330 4.480 0.000 0.000 0.260 241 M C 2.366 178.649 176.300 -0.029 0.000 1.068 241 M CA 1.727 56.967 55.300 -0.100 0.000 1.109 241 M CB -0.136 32.317 32.600 -0.245 0.000 1.342 241 M HN 0.070 nan 8.290 nan 0.000 0.405 242 R N -0.159 120.280 120.500 -0.101 0.000 2.092 242 R HA -0.163 4.177 4.340 0.000 0.000 0.231 242 R C 2.192 178.544 176.300 0.087 0.000 1.119 242 R CA 1.785 57.895 56.100 0.017 0.000 0.970 242 R CB -0.429 29.835 30.300 -0.059 0.000 0.864 242 R HN 0.600 nan 8.270 nan 0.000 0.440 243 E N 1.025 121.243 120.200 0.031 0.000 2.150 243 E HA -0.163 4.187 4.350 0.000 0.000 0.193 243 E C 1.870 178.499 176.600 0.048 0.000 0.985 243 E CA 0.717 57.136 56.400 0.032 0.000 0.814 243 E CB 0.047 29.749 29.700 0.004 0.000 0.752 243 E HN 0.254 nan 8.360 nan 0.000 0.466 244 L N 0.357 121.615 121.223 0.059 0.000 2.046 244 L HA -0.151 4.189 4.340 0.000 0.000 0.208 244 L C 2.597 179.530 176.870 0.104 0.000 1.077 244 L CA 1.234 56.113 54.840 0.065 0.000 0.747 244 L CB -0.359 41.736 42.059 0.060 0.000 0.896 244 L HN 0.218 nan 8.230 nan 0.000 0.432 245 A N -0.774 122.154 122.820 0.181 0.000 1.898 245 A HA -0.130 4.190 4.320 0.000 0.000 0.216 245 A C 2.307 179.953 177.584 0.103 0.000 1.181 245 A CA 1.706 53.861 52.037 0.197 0.000 0.620 245 A CB -0.726 18.484 19.000 0.351 0.000 0.819 245 A HN 0.188 nan 8.150 nan 0.000 0.442 246 V N -0.205 119.766 119.914 0.094 0.000 2.379 246 V HA -0.175 3.945 4.120 0.000 0.000 0.245 246 V C 2.513 178.624 176.094 0.028 0.000 1.044 246 V CA 2.127 64.457 62.300 0.051 0.000 1.036 246 V CB -0.665 31.188 31.823 0.050 0.000 0.664 246 V HN 0.537 nan 8.190 nan 0.000 0.453 247 R N -0.680 119.836 120.500 0.027 0.000 2.265 247 R HA 0.117 4.457 4.340 0.000 0.000 0.194 247 R C 1.579 177.881 176.300 0.003 0.000 0.931 247 R CA 0.397 56.503 56.100 0.009 0.000 1.032 247 R CB 0.238 30.540 30.300 0.003 0.000 0.980 247 R HN 0.437 nan 8.270 nan 0.000 0.497 248 E N -0.647 119.561 120.200 0.014 0.000 2.508 248 E HA 0.124 4.474 4.350 0.000 0.000 0.217 248 E C 0.813 177.423 176.600 0.016 0.000 0.896 248 E CA 0.543 56.946 56.400 0.005 0.000 1.118 248 E CB 1.429 31.130 29.700 0.002 0.000 1.133 248 E HN 0.365 nan 8.360 nan 0.000 0.526 249 G N 2.316 111.135 108.800 0.032 0.000 2.143 249 G HA2 -0.273 3.687 3.960 0.000 0.000 0.248 249 G HA3 -0.273 3.687 3.960 0.000 0.000 0.248 249 G C 0.241 175.181 174.900 0.066 0.000 0.991 249 G CA 0.281 45.401 45.100 0.034 0.000 0.689 249 G HN 0.235 nan 8.290 nan 0.000 0.522 250 I N 0.603 121.226 120.570 0.090 0.000 2.307 250 I HA 0.402 4.572 4.170 0.000 0.000 0.289 250 I C 0.016 176.250 176.117 0.197 0.000 1.021 250 I CA -0.846 60.522 61.300 0.113 0.000 1.224 250 I CB 0.969 39.011 38.000 0.070 0.000 1.376 250 I HN 0.159 nan 8.210 nan 0.000 0.470 251 F N 8.483 128.441 119.950 0.012 0.000 2.350 251 F HA 0.473 5.000 4.527 0.000 0.000 0.365 251 F C 0.376 176.196 175.800 0.033 0.000 1.122 251 F CA -0.525 57.473 58.000 -0.004 0.000 1.139 251 F CB 0.297 39.242 39.000 -0.092 0.000 1.220 251 F HN 0.629 nan 8.300 nan 0.000 0.499 252 C N 2.931 122.127 119.300 -0.173 0.000 3.307 252 C HA 0.965 5.425 4.460 0.000 0.000 0.350 252 C C 0.627 175.439 174.990 -0.297 0.000 1.549 252 C CA -0.441 58.440 59.018 -0.228 0.000 1.396 252 C CB 0.907 28.598 27.740 -0.083 0.000 1.970 252 C HN 0.921 nan 8.230 nan 0.000 0.441 253 G N 0.054 108.615 108.800 -0.398 0.000 2.543 253 G HA2 0.469 4.429 3.960 0.000 0.000 0.290 253 G HA3 0.469 4.429 3.960 0.000 0.000 0.290 253 G C 0.707 175.254 174.900 -0.588 0.000 1.310 253 G CA 0.103 44.657 45.100 -0.910 0.000 1.025 253 G HN 1.068 nan 8.290 nan 0.000 0.502 254 V N 0.735 120.245 119.914 -0.673 0.000 2.295 254 V HA -0.204 3.916 4.120 0.000 0.000 0.246 254 V C 3.240 179.227 176.094 -0.177 0.000 1.049 254 V CA 2.630 64.737 62.300 -0.321 0.000 1.024 254 V CB -0.796 30.907 31.823 -0.199 0.000 0.648 254 V HN 0.837 nan 8.190 nan 0.000 0.447 255 S N 0.025 115.650 115.700 -0.124 0.000 2.402 255 S HA -0.174 4.296 4.470 0.000 0.000 0.229 255 S C 1.988 176.547 174.600 -0.068 0.000 1.021 255 S CA 1.569 59.732 58.200 -0.062 0.000 0.974 255 S CB -0.520 62.674 63.200 -0.011 0.000 0.800 255 S HN 0.530 nan 8.310 nan 0.000 0.484 256 S N 1.776 117.420 115.700 -0.092 0.000 2.383 256 S HA 0.090 4.560 4.470 0.000 0.000 0.227 256 S C 2.105 176.663 174.600 -0.069 0.000 1.026 256 S CA 0.969 59.127 58.200 -0.070 0.000 0.981 256 S CB -1.023 62.133 63.200 -0.074 0.000 0.818 256 S HN 0.759 nan 8.310 nan 0.000 0.472 257 G N 1.402 110.145 108.800 -0.096 0.000 2.402 257 G HA2 -0.003 3.957 3.960 0.000 0.000 0.216 257 G HA3 -0.003 3.957 3.960 0.000 0.000 0.216 257 G C 1.435 176.298 174.900 -0.062 0.000 1.162 257 G CA 0.784 45.836 45.100 -0.080 0.000 0.777 257 G HN 0.551 nan 8.290 nan 0.000 0.539 258 G N 1.079 109.840 108.800 -0.064 0.000 2.422 258 G HA2 0.046 4.006 3.960 0.000 0.000 0.218 258 G HA3 0.046 4.006 3.960 0.000 0.000 0.218 258 G C 2.009 176.885 174.900 -0.040 0.000 1.146 258 G CA 1.508 46.580 45.100 -0.045 0.000 0.769 258 G HN 0.620 nan 8.290 nan 0.000 0.547 259 A N 0.034 122.826 122.820 -0.046 0.000 1.898 259 A HA 0.135 4.455 4.320 0.000 0.000 0.216 259 A C 2.563 180.120 177.584 -0.045 0.000 1.181 259 A CA 1.687 53.693 52.037 -0.053 0.000 0.620 259 A CB -0.509 18.453 19.000 -0.063 0.000 0.819 259 A HN 0.242 nan 8.150 nan 0.000 0.442 260 V N -0.189 119.702 119.914 -0.037 0.000 2.548 260 V HA -0.176 3.944 4.120 0.000 0.000 0.249 260 V C 3.011 179.088 176.094 -0.028 0.000 1.055 260 V CA 1.593 63.876 62.300 -0.028 0.000 1.065 260 V CB -1.054 30.756 31.823 -0.023 0.000 0.681 260 V HN 0.602 nan 8.190 nan 0.000 0.462 261 A N 0.702 123.504 122.820 -0.029 0.000 1.908 261 A HA -0.141 4.179 4.320 0.000 0.000 0.218 261 A C 2.413 179.984 177.584 -0.021 0.000 1.181 261 A CA 2.084 54.107 52.037 -0.024 0.000 0.627 261 A CB -1.189 17.799 19.000 -0.021 0.000 0.818 261 A HN 0.522 nan 8.150 nan 0.000 0.445 262 G N -0.811 107.975 108.800 -0.023 0.000 2.408 262 G HA2 0.061 4.021 3.960 0.000 0.000 0.217 262 G HA3 0.061 4.021 3.960 0.000 0.000 0.217 262 G C 1.690 176.575 174.900 -0.025 0.000 1.150 262 G CA 1.274 46.363 45.100 -0.020 0.000 0.776 262 G HN 0.813 nan 8.290 nan 0.000 0.542 263 A N 0.392 123.194 122.820 -0.029 0.000 1.969 263 A HA 0.175 4.495 4.320 0.000 0.000 0.218 263 A C 2.387 179.951 177.584 -0.033 0.000 1.169 263 A CA 0.948 52.968 52.037 -0.028 0.000 0.635 263 A CB -0.287 18.704 19.000 -0.015 0.000 0.810 263 A HN 0.359 nan 8.150 nan 0.000 0.445 264 L N -0.938 120.267 121.223 -0.029 0.000 2.056 264 L HA -0.174 4.166 4.340 0.000 0.000 0.207 264 L C 2.869 179.719 176.870 -0.033 0.000 1.078 264 L CA 1.133 55.955 54.840 -0.030 0.000 0.749 264 L CB -0.466 41.577 42.059 -0.026 0.000 0.901 264 L HN 0.340 nan 8.230 nan 0.000 0.433 265 R N -0.357 120.126 120.500 -0.029 0.000 2.083 265 R HA -0.137 4.204 4.340 0.000 0.000 0.237 265 R C 2.222 178.497 176.300 -0.042 0.000 1.137 265 R CA 1.424 57.509 56.100 -0.026 0.000 0.951 265 R CB -0.836 29.456 30.300 -0.014 0.000 0.851 265 R HN 0.234 nan 8.270 nan 0.000 0.434 266 V N 1.394 121.271 119.914 -0.061 0.000 2.261 266 V HA -0.265 3.855 4.120 0.000 0.000 0.246 266 V C 2.632 178.631 176.094 -0.159 0.000 1.047 266 V CA 1.992 64.215 62.300 -0.128 0.000 1.015 266 V CB -0.927 30.791 31.823 -0.175 0.000 0.642 266 V HN 0.390 nan 8.190 nan 0.000 0.446 267 A N -0.095 122.656 122.820 -0.115 0.000 1.892 267 A HA -0.278 4.042 4.320 0.000 0.000 0.218 267 A C 2.376 179.926 177.584 -0.057 0.000 1.188 267 A CA 2.180 54.167 52.037 -0.083 0.000 0.631 267 A CB -0.581 18.391 19.000 -0.046 0.000 0.822 267 A HN 0.513 nan 8.150 nan 0.000 0.447 268 R N -0.879 119.595 120.500 -0.044 0.000 2.096 268 R HA -0.067 4.273 4.340 0.000 0.000 0.235 268 R C 2.204 178.489 176.300 -0.024 0.000 1.127 268 R CA 1.219 57.302 56.100 -0.028 0.000 0.968 268 R CB -0.383 29.903 30.300 -0.023 0.000 0.861 268 R HN 0.511 nan 8.270 nan 0.000 0.440 269 A N 0.141 122.942 122.820 -0.031 0.000 2.238 269 A HA 0.033 4.353 4.320 0.000 0.000 0.208 269 A C 0.262 177.838 177.584 -0.014 0.000 1.177 269 A CA 0.630 52.656 52.037 -0.017 0.000 0.804 269 A CB 0.408 19.402 19.000 -0.011 0.000 0.823 269 A HN 0.132 nan 8.150 nan 0.000 0.482 270 T N 1.692 116.225 114.554 -0.035 0.000 3.198 270 T HA 0.354 4.704 4.350 0.000 0.000 0.352 270 T C -3.055 171.644 174.700 -0.002 0.000 1.197 270 T CA -1.026 61.067 62.100 -0.013 0.000 1.427 270 T CB 1.318 70.164 68.868 -0.037 0.000 0.983 270 T HN -0.051 nan 8.240 nan 0.000 0.560 271 P HA 0.199 nan 4.420 nan 0.000 0.263 271 P C 1.206 178.527 177.300 0.036 0.000 1.175 271 P CA 1.282 64.394 63.100 0.019 0.000 0.761 271 P CB 0.323 32.034 31.700 0.019 0.000 0.794 272 G N 1.582 110.405 108.800 0.039 0.000 2.184 272 G HA2 -0.236 3.724 3.960 0.000 0.000 0.264 272 G HA3 -0.236 3.724 3.960 0.000 0.000 0.264 272 G C 0.494 175.446 174.900 0.086 0.000 0.975 272 G CA 0.050 45.185 45.100 0.059 0.000 0.642 272 G HN 0.857 nan 8.290 nan 0.000 0.536 273 A N 0.402 123.270 122.820 0.081 0.000 2.445 273 A HA 0.572 4.892 4.320 0.000 0.000 0.242 273 A C 0.542 178.217 177.584 0.152 0.000 1.075 273 A CA 0.319 52.435 52.037 0.131 0.000 0.777 273 A CB 0.211 19.195 19.000 -0.027 0.000 1.013 273 A HN 0.675 nan 8.150 nan 0.000 0.493 274 I N 3.954 124.656 120.570 0.220 0.000 2.412 274 I HA 0.187 4.357 4.170 0.000 0.000 0.279 274 I C -0.240 176.037 176.117 0.267 0.000 1.063 274 I CA -0.196 61.244 61.300 0.233 0.000 1.193 274 I CB 0.304 38.401 38.000 0.162 0.000 1.370 274 I HN 0.262 nan 8.210 nan 0.000 0.479 275 V N 6.424 126.492 119.914 0.257 0.000 2.509 275 V HA 0.402 4.523 4.120 0.000 0.000 0.284 275 V C 0.363 176.623 176.094 0.276 0.000 1.047 275 V CA -0.643 61.798 62.300 0.234 0.000 0.952 275 V CB 2.209 34.099 31.823 0.111 0.000 0.988 275 V HN 0.320 nan 8.190 nan 0.000 0.469 276 V N 3.932 124.001 119.914 0.257 0.000 2.448 276 V HA 0.817 4.937 4.120 0.000 0.000 0.295 276 V C 0.257 176.412 176.094 0.102 0.000 1.025 276 V CA -0.317 62.141 62.300 0.262 0.000 0.859 276 V CB 1.585 33.615 31.823 0.346 0.000 0.988 276 V HN 1.061 nan 8.190 nan 0.000 0.431 277 A N 5.921 128.779 122.820 0.064 0.000 2.374 277 A HA 0.846 5.166 4.320 0.000 0.000 0.317 277 A C -0.732 176.837 177.584 -0.026 0.000 1.094 277 A CA -0.669 51.323 52.037 -0.076 0.000 0.765 277 A CB 1.110 20.083 19.000 -0.045 0.000 1.268 277 A HN 0.617 nan 8.150 nan 0.000 0.438 278 I N 3.015 123.527 120.570 -0.098 0.000 2.371 278 I HA 0.163 4.333 4.170 0.000 0.000 0.290 278 I C -0.363 175.758 176.117 0.007 0.000 1.028 278 I CA -0.223 61.079 61.300 0.003 0.000 1.345 278 I CB 0.853 38.857 38.000 0.007 0.000 1.407 278 I HN 0.362 nan 8.210 nan 0.000 0.501 279 I N 6.750 127.343 120.570 0.037 0.000 2.291 279 I HA 0.122 4.292 4.170 0.000 0.000 0.290 279 I C 1.124 177.263 176.117 0.037 0.000 1.050 279 I CA -0.160 61.155 61.300 0.024 0.000 1.245 279 I CB 1.028 39.048 38.000 0.033 0.000 1.405 279 I HN 0.677 nan 8.210 nan 0.000 0.478 280 C N 4.018 123.336 119.300 0.029 0.000 2.435 280 C HA -0.076 4.384 4.460 0.000 0.000 0.279 280 C C 0.902 175.932 174.990 0.066 0.000 1.321 280 C CA 0.418 59.468 59.018 0.053 0.000 1.752 280 C CB -1.171 26.601 27.740 0.054 0.000 1.959 280 C HN 0.888 nan 8.230 nan 0.000 0.500 281 D N -2.255 118.178 120.400 0.054 0.000 2.713 281 D HA 0.290 4.930 4.640 0.000 0.000 0.306 281 D C -0.957 175.360 176.300 0.027 0.000 1.299 281 D CA -0.771 53.272 54.000 0.072 0.000 0.823 281 D CB 0.356 41.239 40.800 0.138 0.000 1.353 281 D HN 0.073 nan 8.370 nan 0.000 0.447 282 R N -1.198 119.317 120.500 0.026 0.000 2.546 282 R HA 0.625 4.965 4.340 0.000 0.000 0.266 282 R C 1.361 177.536 176.300 -0.208 0.000 1.086 282 R CA -0.232 55.823 56.100 -0.076 0.000 1.160 282 R CB 0.689 30.991 30.300 0.002 0.000 1.138 282 R HN 0.625 nan 8.270 nan 0.000 0.567 283 G N -0.124 108.176 108.800 -0.833 0.000 2.712 283 G HA2 -0.151 3.809 3.960 0.000 0.000 0.212 283 G HA3 -0.151 3.809 3.960 0.000 0.000 0.212 283 G C 0.643 175.256 174.900 -0.479 0.000 1.142 283 G CA 0.103 44.480 45.100 -1.204 0.000 0.789 283 G HN 0.616 nan 8.290 nan 0.000 0.535 284 D N 1.439 121.767 120.400 -0.119 0.000 2.160 284 D HA -0.170 4.470 4.640 0.000 0.000 0.189 284 D C 2.147 178.524 176.300 0.130 0.000 1.003 284 D CA 0.943 55.058 54.000 0.191 0.000 0.846 284 D CB -0.107 40.792 40.800 0.165 0.000 0.949 284 D HN 0.298 nan 8.370 nan 0.000 0.446 285 R N -0.314 120.215 120.500 0.049 0.000 2.339 285 R HA -0.059 4.281 4.340 0.000 0.000 0.199 285 R C 1.210 177.384 176.300 -0.210 0.000 1.018 285 R CA 0.312 56.356 56.100 -0.093 0.000 1.036 285 R CB -0.057 30.131 30.300 -0.188 0.000 0.899 285 R HN 0.432 nan 8.270 nan 0.000 0.473 286 Y N -0.616 119.727 120.300 0.072 0.000 2.442 286 Y HA 0.121 4.672 4.550 0.000 0.000 0.250 286 Y C 1.921 177.951 175.900 0.217 0.000 1.113 286 Y CA -0.175 58.008 58.100 0.137 0.000 1.273 286 Y CB 0.176 38.752 38.460 0.192 0.000 1.138 286 Y HN -0.078 nan 8.280 nan 0.000 0.522 287 L N -0.096 121.333 121.223 0.343 0.000 2.013 287 L HA -0.308 4.032 4.340 0.000 0.000 0.212 287 L C 2.437 179.429 176.870 0.203 0.000 1.073 287 L CA 2.056 57.074 54.840 0.297 0.000 0.753 287 L CB -0.717 41.465 42.059 0.205 0.000 0.890 287 L HN 0.302 nan 8.230 nan 0.000 0.432 288 S N -1.829 113.950 115.700 0.131 0.000 2.547 288 S HA -0.109 4.361 4.470 0.000 0.000 0.235 288 S C 1.721 176.372 174.600 0.085 0.000 0.980 288 S CA 1.003 59.255 58.200 0.086 0.000 0.941 288 S CB -0.702 62.526 63.200 0.048 0.000 0.763 288 S HN 0.604 nan 8.310 nan 0.000 0.532 289 T N -3.265 111.358 114.554 0.115 0.000 3.081 289 T HA 0.481 4.831 4.350 0.000 0.000 0.250 289 T C 1.689 176.451 174.700 0.103 0.000 1.100 289 T CA 0.679 62.837 62.100 0.096 0.000 1.038 289 T CB -0.297 68.636 68.868 0.109 0.000 0.962 289 T HN 1.075 nan 8.240 nan 0.000 0.516 290 G N 1.154 110.035 108.800 0.135 0.000 2.199 290 G HA2 -0.376 3.584 3.960 0.000 0.000 0.254 290 G HA3 -0.376 3.584 3.960 0.000 0.000 0.254 290 G C 1.129 176.091 174.900 0.104 0.000 0.982 290 G CA 0.627 45.797 45.100 0.117 0.000 0.632 290 G HN 1.339 nan 8.290 nan 0.000 0.529 291 V N -2.744 117.226 119.914 0.092 0.000 2.688 291 V HA 0.166 4.286 4.120 0.000 0.000 0.256 291 V C 1.967 177.961 176.094 -0.167 0.000 1.084 291 V CA 2.186 64.456 62.300 -0.049 0.000 1.103 291 V CB -0.707 31.049 31.823 -0.111 0.000 0.688 291 V HN 0.337 nan 8.190 nan 0.000 0.480 292 F N 1.765 121.775 119.950 0.099 0.000 2.463 292 F HA 0.629 5.156 4.527 0.000 0.000 0.225 292 F C 2.110 177.955 175.800 0.074 0.000 1.146 292 F CA 0.636 58.701 58.000 0.107 0.000 0.956 292 F CB -0.904 38.208 39.000 0.186 0.000 1.076 292 F HN 0.059 nan 8.300 nan 0.000 0.649 293 G N 0.584 109.594 108.800 0.350 0.000 3.101 293 G HA2 0.490 4.450 3.960 0.000 0.000 0.272 293 G HA3 0.490 4.450 3.960 0.000 0.000 0.272 293 G C -0.513 174.469 174.900 0.136 0.000 0.801 293 G CA 0.962 46.169 45.100 0.178 0.000 1.978 293 G HN 0.624 nan 8.290 nan 0.000 0.591 294 E N 0.000 120.268 120.200 0.113 0.000 2.725 294 E HA 0.000 4.350 4.350 0.000 0.000 0.291 294 E CA 0.000 nan 56.400 nan 0.000 0.976 294 E CB 0.000 nan 29.700 nan 0.000 0.812 294 E HN 0.000 nan 8.360 nan 0.000 0.440